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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-0094362.cif +123 -0
  2. qmof_database/relaxed_structures/qmof-08ed257.cif +117 -0
  3. qmof_database/relaxed_structures/qmof-0b2b65a.cif +141 -0
  4. qmof_database/relaxed_structures/qmof-0cd6df8.cif +211 -0
  5. qmof_database/relaxed_structures/qmof-0f3bfc7.cif +115 -0
  6. qmof_database/relaxed_structures/qmof-0f7c4eb.cif +115 -0
  7. qmof_database/relaxed_structures/qmof-13c8eba.cif +123 -0
  8. qmof_database/relaxed_structures/qmof-14872a0.cif +111 -0
  9. qmof_database/relaxed_structures/qmof-1547839.cif +135 -0
  10. qmof_database/relaxed_structures/qmof-165659f.cif +339 -0
  11. qmof_database/relaxed_structures/qmof-17fd0ce.cif +72 -0
  12. qmof_database/relaxed_structures/qmof-229f5b9.cif +129 -0
  13. qmof_database/relaxed_structures/qmof-2530fd3.cif +89 -0
  14. qmof_database/relaxed_structures/qmof-25d93fb.cif +225 -0
  15. qmof_database/relaxed_structures/qmof-353020b.cif +165 -0
  16. qmof_database/relaxed_structures/qmof-3966050.cif +321 -0
  17. qmof_database/relaxed_structures/qmof-3c60a84.cif +195 -0
  18. qmof_database/relaxed_structures/qmof-3de1c82.cif +237 -0
  19. qmof_database/relaxed_structures/qmof-3faf53c.cif +107 -0
  20. qmof_database/relaxed_structures/qmof-401de6d.cif +180 -0
  21. qmof_database/relaxed_structures/qmof-42411d8.cif +145 -0
  22. qmof_database/relaxed_structures/qmof-42b55bb.cif +75 -0
  23. qmof_database/relaxed_structures/qmof-42d64f0.cif +177 -0
  24. qmof_database/relaxed_structures/qmof-431c61c.cif +182 -0
  25. qmof_database/relaxed_structures/qmof-437d9f5.cif +87 -0
  26. qmof_database/relaxed_structures/qmof-47607dd.cif +187 -0
  27. qmof_database/relaxed_structures/qmof-4ae806b.cif +171 -0
  28. qmof_database/relaxed_structures/qmof-4b0e2c0.cif +102 -0
  29. qmof_database/relaxed_structures/qmof-4d3ba60.cif +243 -0
  30. qmof_database/relaxed_structures/qmof-53f0808.cif +156 -0
  31. qmof_database/relaxed_structures/qmof-56e3289.cif +100 -0
  32. qmof_database/relaxed_structures/qmof-5a531c0.cif +107 -0
  33. qmof_database/relaxed_structures/qmof-5d39206.cif +137 -0
  34. qmof_database/relaxed_structures/qmof-628d416.cif +105 -0
  35. qmof_database/relaxed_structures/qmof-639db33.cif +181 -0
  36. qmof_database/relaxed_structures/qmof-6b4d8f7.cif +135 -0
  37. qmof_database/relaxed_structures/qmof-6bef8c5.cif +485 -0
  38. qmof_database/relaxed_structures/qmof-717573d.cif +123 -0
  39. qmof_database/relaxed_structures/qmof-7b32a82.cif +73 -0
  40. qmof_database/relaxed_structures/qmof-8140415.cif +176 -0
  41. qmof_database/relaxed_structures/qmof-8363535.cif +95 -0
  42. qmof_database/relaxed_structures/qmof-89f21dc.cif +101 -0
  43. qmof_database/relaxed_structures/qmof-89fbdfe.cif +219 -0
  44. qmof_database/relaxed_structures/qmof-8caef9e.cif +129 -0
  45. qmof_database/relaxed_structures/qmof-95529aa.cif +81 -0
  46. qmof_database/relaxed_structures/qmof-95e196a.cif +142 -0
  47. qmof_database/relaxed_structures/qmof-97fd10d.cif +167 -0
  48. qmof_database/relaxed_structures/qmof-992547a.cif +131 -0
  49. qmof_database/relaxed_structures/qmof-9d25bea.cif +131 -0
  50. qmof_database/relaxed_structures/qmof-a08bc23.cif +321 -0
qmof_database/relaxed_structures/qmof-0094362.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BaPH7(CO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.32351715
5
+ _cell_length_b 10.68636929
6
+ _cell_length_c 11.77246275
7
+ _cell_angle_alpha 89.99989898
8
+ _cell_angle_beta 90.00009395
9
+ _cell_angle_gamma 91.39091561
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BaPH7(CO4)2
12
+ _chemical_formula_sum 'Ba4 P4 H28 C8 O32'
13
+ _cell_volume 795.29494216
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ba Ba0 1 0.94187282 0.80498144 0.42416001 1 0 1.658392 0 1.155733 0 0 1.502376 0 1.562504 0 0 1.541809 0 1.518503 0 0 0.953065 1.473677 0 1.593244 0
49
+ Ba Ba1 1 0.55812539 0.69502433 0.92416234 1 0 1.65836 0 1.155908 0 0 1.502348 0 1.562684 0 0 1.541762 0 1.518721 0 0 0.953032 1.473635 0 1.593416 0
50
+ Ba Ba2 1 0.05813127 0.19501950 0.57583945 1 0 1.658383 0 1.155756 0 0 1.502363 0 1.562521 0 0 1.541766 0 1.518572 0 0 0.953066 1.473664 0 1.593259 0
51
+ Ba Ba3 1 0.44186944 0.30498223 0.07583543 1 0 1.658378 0 1.155843 0 0 1.502329 0 1.56264 0 0 1.541747 0 1.518669 0 0 0.953041 1.473624 0 1.593375 0
52
+ P P4 1 0.11651098 0.47519840 0.32065390 1 0 1.46867 0 4.799739 0 0 1.305044 0 5.310896 0 0 1.355884 0 5.270488 0 0 0.372104 1.269724 0 5.338081 0
53
+ P P5 1 0.38347621 0.02480569 0.82065259 1 0 1.468711 0 4.799739 0 0 1.30508 0 5.310907 0 0 1.35593 0 5.270479 0 0 0.372173 1.269756 0 5.338094 0
54
+ P P6 1 0.88348369 0.52480441 0.67934641 1 0 1.468909 0 4.799679 0 0 1.305314 0 5.3108 0 0 1.356157 0 5.270383 0 0 0.372239 1.26999 0 5.337991 0
55
+ P P7 1 0.61652144 0.97519244 0.17934177 1 0 1.468612 0 4.799966 0 0 1.305029 0 5.311079 0 0 1.355884 0 5.270652 0 0 0.372108 1.269707 0 5.338265 0
56
+ H H8 1 0.73993431 0.48383414 0.36710584 1 0 0.117489 0 0.907535 0 0 0.126067 0 0.960442 0 0 0.129591 0 0.958099 0 0 0.134614 0.123448 0 0.96256 0
57
+ H H9 1 0.76006127 0.01616563 0.86710866 1 0 0.117463 0 0.907574 0 0 0.126054 0 0.96045 0 0 0.129582 0 0.958104 0 0 0.134565 0.123432 0 0.962569 0
58
+ H H10 1 0.26005725 0.51616961 0.63289702 1 0 0.117457 0 0.907562 0 0 0.126048 0 0.960438 0 0 0.129574 0 0.95809 0 0 0.134564 0.123428 0 0.96256 0
59
+ H H11 1 0.23994085 0.98382595 0.13288315 1 0 0.117487 0 0.907448 0 0 0.125995 0 0.960421 0 0 0.129522 0 0.958078 0 0 0.13455 0.123376 0 0.962535 0
60
+ H H12 1 0.76362934 0.28102531 0.31079664 1 0 0.394184 0 0.902867 0 0 0.367412 0 0.973045 0 0 0.378724 0 0.961079 0 0 0.30578 0.359515 0 0.981164 0
61
+ H H13 1 0.73636921 0.21897363 0.81080081 1 0 0.394111 0 0.902955 0 0 0.367327 0 0.973155 0 0 0.378641 0 0.961188 0 0 0.305737 0.35943 0 0.981273 0
62
+ H H14 1 0.23636846 0.71897656 0.68920791 1 0 0.394257 0 0.902814 0 0 0.367487 0 0.973003 0 0 0.3788 0 0.961033 0 0 0.305793 0.359587 0 0.981123 0
63
+ H H15 1 0.26363318 0.78102450 0.18920460 1 0 0.394162 0 0.902921 0 0 0.367397 0 0.973106 0 0 0.37871 0 0.961138 0 0 0.305758 0.359497 0 0.981224 0
64
+ H H16 1 0.22499768 0.27675372 0.33750191 1 0 0.418181 0 0.900067 0 0 0.384095 0 0.968451 0 0 0.397523 0 0.949428 0 0 0.311371 0.37483 0 0.981561 0
65
+ H H17 1 0.27500541 0.22325127 0.83750611 1 0 0.41814 0 0.900122 0 0 0.384024 0 0.968552 0 0 0.397438 0 0.949559 0 0 0.311351 0.37476 0 0.981659 0
66
+ H H18 1 0.77501138 0.72325284 0.66249415 1 0 0.41819 0 0.900062 0 0 0.384055 0 0.968517 0 0 0.39747 0 0.949524 0 0 0.311348 0.374791 0 0.981624 0
67
+ H H19 1 0.72500169 0.77674592 0.16249505 1 0 0.418104 0 0.900178 0 0 0.384049 0 0.968515 0 0 0.397463 0 0.949525 0 0 0.31137 0.374785 0 0.981622 0
68
+ H H20 1 0.37669852 0.80331272 0.54284007 1 0 0.422254 0 0.877975 0 0 0.394117 0 0.936811 0 0 0.405145 0 0.920723 0 0 0.305714 0.386302 0 0.94821 0
69
+ H H21 1 0.12329489 0.69668955 0.04283760 1 0 0.422406 0 0.877782 0 0 0.394186 0 0.936717 0 0 0.405212 0 0.920633 0 0 0.305737 0.386367 0 0.948122 0
70
+ H H22 1 0.62329597 0.19668541 0.45716279 1 0 0.422313 0 0.877829 0 0 0.394074 0 0.93687 0 0 0.405101 0 0.920783 0 0 0.305712 0.386258 0 0.948269 0
71
+ H H23 1 0.87670280 0.30330951 0.95716271 1 0 0.422363 0 0.877737 0 0 0.394131 0 0.936781 0 0 0.405157 0 0.920697 0 0 0.305712 0.386313 0 0.948184 0
72
+ H H24 1 0.41238927 0.66320658 0.42137369 1 0 0.434658 0 0.854827 0 0 0.408614 0 0.910587 0 0 0.418954 0 0.89551 0 0 0.307688 0.401285 0 0.921263 0
73
+ H H25 1 0.08760824 0.83679499 0.92137157 1 0 0.434691 0 0.854783 0 0 0.408643 0 0.91055 0 0 0.418984 0 0.895468 0 0 0.307681 0.401312 0 0.921228 0
74
+ H H26 1 0.58761166 0.33679436 0.57863002 1 0 0.434681 0 0.85477 0 0 0.408641 0 0.910537 0 0 0.418981 0 0.895459 0 0 0.307716 0.401312 0 0.921212 0
75
+ H H27 1 0.91238621 0.16320221 0.07863214 1 0 0.434691 0 0.854857 0 0 0.408666 0 0.910517 0 0 0.419001 0 0.895444 0 0 0.3077 0.401343 0 0.921183 0
76
+ H H28 1 0.27224656 0.90150843 0.63341317 1 0 0.439162 0 0.864342 0 0 0.407029 0 0.929053 0 0 0.418135 0 0.913049 0 0 0.305707 0.399196 0 0.940317 0
77
+ H H29 1 0.22774552 0.59849462 0.13341011 1 0 0.43918 0 0.864305 0 0 0.407055 0 0.929004 0 0 0.418156 0 0.913008 0 0 0.305726 0.399223 0 0.940268 0
78
+ H H30 1 0.72774962 0.09849251 0.36658969 1 0 0.439153 0 0.864344 0 0 0.407026 0 0.929045 0 0 0.418132 0 0.913042 0 0 0.305737 0.399192 0 0.94031 0
79
+ H H31 1 0.77225552 0.40150913 0.86659189 1 0 0.439192 0 0.864299 0 0 0.407065 0 0.929002 0 0 0.418168 0 0.913001 0 0 0.30573 0.399231 0 0.940266 0
80
+ H H32 1 0.44769016 0.78874491 0.36063695 1 0 0.405455 0 0.901924 0 0 0.373003 0 0.974204 0 0 0.384021 0 0.957979 0 0 0.303378 0.365134 0 0.985765 0
81
+ H H33 1 0.05230566 0.71125771 0.86063415 1 0 0.405528 0 0.901863 0 0 0.373064 0 0.974132 0 0 0.384082 0 0.957907 0 0 0.303385 0.365196 0 0.985691 0
82
+ H H34 1 0.55231081 0.21125696 0.63936760 1 0 0.405527 0 0.901812 0 0 0.373072 0 0.974097 0 0 0.384087 0 0.957876 0 0 0.303392 0.365206 0 0.985653 0
83
+ H H35 1 0.94769361 0.28874136 0.13936871 1 0 0.405526 0 0.901809 0 0 0.373061 0 0.974113 0 0 0.384078 0 0.95789 0 0 0.303388 0.365194 0 0.985671 0
84
+ C C36 1 0.76944873 0.56443762 0.20029362 1 0 0.713765 0 3.839644 0 0 0.656558 0 4.148711 0 0 0.691758 0 4.138164 0 0 0.239941 0.63251 0 4.155483 0
85
+ C C37 1 0.73055388 0.93557324 0.70027789 1 0 0.714076 0 3.839456 0 0 0.656815 0 4.148605 0 0 0.692017 0 4.138044 0 0 0.239989 0.63277 0 4.155382 0
86
+ C C38 1 0.23054437 0.43556519 0.79971009 1 0 0.713868 0 3.839412 0 0 0.656513 0 4.148698 0 0 0.691713 0 4.138148 0 0 0.239949 0.632466 0 4.155466 0
87
+ C C39 1 0.26947733 0.06443331 0.29969524 1 0 0.713979 0 3.839175 0 0 0.656552 0 4.14856 0 0 0.691753 0 4.138009 0 0 0.239929 0.632508 0 4.155332 0
88
+ C C40 1 0.82707633 0.46489192 0.28785060 1 0 -0.203186 0 3.649428 0 0 -0.208684 0 3.910044 0 0 -0.214056 0 3.912396 0 0 0.002134 -0.205426 0 3.909006 0
89
+ C C41 1 0.67291269 0.03510706 0.78785331 1 0 -0.203364 0 3.649458 0 0 -0.208827 0 3.910038 0 0 -0.214207 0 3.912409 0 0 0.002158 -0.205566 0 3.908994 0
90
+ C C42 1 0.17291195 0.53510902 0.71215140 1 0 -0.203351 0 3.649511 0 0 -0.208765 0 3.9101 0 0 -0.214145 0 3.912466 0 0 0.002183 -0.205504 0 3.90906 0
91
+ C C43 1 0.32708971 0.96489107 0.21214105 1 0 -0.203236 0 3.649689 0 0 -0.208546 0 3.910233 0 0 -0.21393 0 3.912613 0 0 0.002254 -0.205285 0 3.909184 0
92
+ O O44 1 0.80945117 0.67780226 0.23085045 1 0 -0.689034 0 2.074066 0 0 -0.626235 0 2.318184 0 0 -0.654045 0 2.306252 0 0 -0.349164 -0.607022 0 2.325904 0
93
+ O O45 1 0.69055393 0.82219075 0.73085101 1 0 -0.689436 0 2.073215 0 0 -0.62658 0 2.317414 0 0 -0.654393 0 2.305477 0 0 -0.349366 -0.60736 0 2.325132 0
94
+ O O46 1 0.19053390 0.32219775 0.76915071 1 0 -0.689223 0 2.073794 0 0 -0.626322 0 2.317973 0 0 -0.65413 0 2.30604 0 0 -0.349259 -0.607109 0 2.325691 0
95
+ O O47 1 0.30947037 0.17780176 0.26914421 1 0 -0.6893 0 2.073695 0 0 -0.626425 0 2.31797 0 0 -0.65424 0 2.306024 0 0 -0.349259 -0.607211 0 2.325692 0
96
+ O O48 1 0.69111187 0.53222989 0.10602192 1 0 -0.685351 0 1.935467 0 0 -0.622295 0 2.173728 0 0 -0.64783 0 2.163739 0 0 -0.355493 -0.604571 0 2.180328 0
97
+ O O49 1 0.80887109 0.96777085 0.60602915 1 0 -0.68514 0 1.936301 0 0 -0.622159 0 2.174763 0 0 -0.647686 0 2.164762 0 0 -0.355313 -0.604445 0 2.181375 0
98
+ O O50 1 0.30888265 0.46776918 0.89397500 1 0 -0.685247 0 1.935454 0 0 -0.622198 0 2.173893 0 0 -0.647733 0 2.163903 0 0 -0.355452 -0.604478 0 2.180491 0
99
+ O O51 1 0.19114391 0.03222634 0.39396862 1 0 -0.685336 0 1.935083 0 0 -0.622276 0 2.173576 0 0 -0.64781 0 2.163582 0 0 -0.355455 -0.604556 0 2.180183 0
100
+ O O52 1 0.77281611 0.34368093 0.24471272 1 0 -0.578251 0 2.228272 0 0 -0.515441 0 2.449417 0 0 -0.53367 0 2.440047 0 0 -0.398898 -0.502221 0 2.455432 0
101
+ O O53 1 0.72718240 0.15632094 0.74471443 1 0 -0.578198 0 2.228301 0 0 -0.515387 0 2.449448 0 0 -0.533612 0 2.440084 0 0 -0.398911 -0.502168 0 2.45546 0
102
+ O O54 1 0.22717853 0.65632094 0.75529524 1 0 -0.578254 0 2.22827 0 0 -0.515509 0 2.449453 0 0 -0.533736 0 2.440082 0 0 -0.398928 -0.502288 0 2.45547 0
103
+ O O55 1 0.27282496 0.84368281 0.25528588 1 0 -0.578175 0 2.228381 0 0 -0.515429 0 2.449502 0 0 -0.533656 0 2.440135 0 0 -0.398889 -0.502207 0 2.45552 0
104
+ O O56 1 0.22900577 0.47081332 0.20592691 1 0 -0.902182 0 1.947879 0 0 -0.81198 0 2.196474 0 0 -0.838917 0 2.177667 0 0 -0.419311 -0.792887 0 2.209232 0
105
+ O O57 1 0.27098719 0.02918443 0.70592802 1 0 -0.902174 0 1.948009 0 0 -0.811973 0 2.196608 0 0 -0.838921 0 2.177807 0 0 -0.419338 -0.792881 0 2.209368 0
106
+ O O58 1 0.77099365 0.52918949 0.79407765 1 0 -0.902279 0 1.94773 0 0 -0.812093 0 2.196342 0 0 -0.839029 0 2.177531 0 0 -0.419361 -0.793002 0 2.209101 0
107
+ O O59 1 0.72900555 0.97080996 0.29406974 1 0 -0.902215 0 1.94799 0 0 -0.812029 0 2.196603 0 0 -0.838991 0 2.17781 0 0 -0.419395 -0.792936 0 2.209362 0
108
+ O O60 1 0.16358187 0.34980885 0.38781500 1 0 -0.798874 0 2.07425 0 0 -0.720232 0 2.318994 0 0 -0.74378 0 2.29254 0 0 -0.41178 -0.703707 0 2.336853 0
109
+ O O61 1 0.33641486 0.15019230 0.88781683 1 0 -0.798791 0 2.07417 0 0 -0.720171 0 2.318979 0 0 -0.743727 0 2.292562 0 0 -0.411761 -0.703646 0 2.336836 0
110
+ O O62 1 0.83641585 0.65019115 0.61218446 1 0 -0.798912 0 2.074134 0 0 -0.720279 0 2.318963 0 0 -0.743829 0 2.292515 0 0 -0.411774 -0.703755 0 2.336823 0
111
+ O O63 1 0.66358907 0.84980489 0.11217838 1 0 -0.798736 0 2.074152 0 0 -0.72021 0 2.318992 0 0 -0.743764 0 2.292564 0 0 -0.411741 -0.703685 0 2.336847 0
112
+ O O64 1 0.16346888 0.58641121 0.39712297 1 0 -0.88743 0 1.928536 0 0 -0.808641 0 2.187157 0 0 -0.835314 0 2.167737 0 0 -0.408931 -0.789734 0 2.199594 0
113
+ O O65 1 0.33652548 0.91359228 0.89712947 1 0 -0.887511 0 1.928473 0 0 -0.808669 0 2.187015 0 0 -0.835365 0 2.167655 0 0 -0.408993 -0.789759 0 2.199446 0
114
+ O O66 1 0.83654000 0.41359066 0.60288329 1 0 -0.887497 0 1.928584 0 0 -0.808737 0 2.187244 0 0 -0.835409 0 2.167836 0 0 -0.409083 -0.789829 0 2.199677 0
115
+ O O67 1 0.66347386 0.08640866 0.10287339 1 0 -0.887508 0 1.928582 0 0 -0.8087 0 2.187141 0 0 -0.835383 0 2.167762 0 0 -0.408983 -0.789792 0 2.199572 0
116
+ O O68 1 0.25370626 0.81812430 0.59371890 1 0 -0.867157 0 1.899893 0 0 -0.806233 0 2.07921 0 0 -0.828408 0 2.048845 0 0 -0.599043 -0.790433 0 2.100257 0
117
+ O O69 1 0.24628727 0.68187788 0.09371573 1 0 -0.86729 0 1.899773 0 0 -0.806327 0 2.079217 0 0 -0.828493 0 2.048861 0 0 -0.599112 -0.790527 0 2.100266 0
118
+ O O70 1 0.74629289 0.18187196 0.40628821 1 0 -0.867148 0 1.899766 0 0 -0.806166 0 2.079258 0 0 -0.828335 0 2.048894 0 0 -0.599082 -0.790366 0 2.100306 0
119
+ O O71 1 0.75370899 0.31812493 0.90628543 1 0 -0.867198 0 1.899701 0 0 -0.806208 0 2.079196 0 0 -0.828378 0 2.048839 0 0 -0.599061 -0.79041 0 2.100242 0
120
+ O O72 1 0.50390976 0.74030265 0.42587995 1 0 -0.860699 0 1.862239 0 0 -0.804438 0 2.037799 0 0 -0.825354 0 2.007092 0 0 -0.598774 -0.789475 0 2.059322 0
121
+ O O73 1 0.99608514 0.75969937 0.92587838 1 0 -0.860812 0 1.862198 0 0 -0.804543 0 2.037765 0 0 -0.825454 0 2.007058 0 0 -0.598781 -0.789584 0 2.05929 0
122
+ O O74 1 0.49609117 0.25969829 0.57412375 1 0 -0.860801 0 1.86217 0 0 -0.804521 0 2.03777 0 0 -0.825431 0 2.007065 0 0 -0.598794 -0.789563 0 2.059296 0
123
+ O O75 1 0.00391092 0.24029876 0.07412363 1 0 -0.860811 0 1.862228 0 0 -0.804547 0 2.037793 0 0 -0.825451 0 2.007098 0 0 -0.598786 -0.789593 0 2.059307 0
qmof_database/relaxed_structures/qmof-08ed257.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mn2H9C13N5O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.14379141
5
+ _cell_length_b 10.45887880
6
+ _cell_length_c 11.21096097
7
+ _cell_angle_alpha 116.78608805
8
+ _cell_angle_beta 96.18668045
9
+ _cell_angle_gamma 112.30033052
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mn2H9C13N5O8
12
+ _chemical_formula_sum 'Mn4 H18 C26 N10 O16'
13
+ _cell_volume 924.70953366
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 0.33565123 0.60480055 0.29062943 1 1.172164 4.768388 1.881187 4.646 1.029596 4.66902 2.394756 4.489 1.082431 4.732472 2.322599 4.571 0.612157 0.989426 4.597703 2.447837 4.4
45
+ Mn Mn1 1 0.66434853 0.39519905 0.70937050 1 1.172188 4.768381 1.881197 4.646 1.029617 4.669017 2.394746 4.489 1.082428 4.732471 2.32263 4.571 0.612167 0.989451 4.597706 2.447811 4.4
46
+ Mn Mn2 1 0.49999927 0.50000013 0.00000048 1 1.230351 4.79134 1.78997 4.674 1.085551 4.692444 2.30173 4.518 1.136271 4.750249 2.226616 4.594 0.614908 1.04744 4.630175 2.355794 4.437
47
+ Mn Mn3 1 0.49999957 0.99999970 0.49999939 1 1.133664 4.758648 1.913197 4.641 0.991188 4.670478 2.415707 4.496 1.045828 4.724749 2.349049 4.569 0.610948 0.949414 4.61157 2.465104 4.418
48
+ H H4 1 0.09113057 0.44642077 0.93485975 1 0.138018 -0.00162 0.907689 -0.001 0.143356 -0.000519 0.971583 0.0 0.148184 -0.000697 0.965645 0.0 0.145091 0.139477 -0.000413 0.976386 0.0
49
+ H H5 1 0.90887019 0.55357883 0.06514027 1 0.138006 -0.001614 0.907697 -0.001 0.14334 -0.00052 0.971598 0.0 0.148171 -0.000697 0.96566 0.0 0.145084 0.139463 -0.000413 0.976399 0.0
50
+ H H6 1 0.80256367 0.92338702 0.71895486 1 0.115731 -0.000997 0.957437 -0.001 0.118779 0.000396 1.030103 0.0 0.122872 0.000177 1.025619 0.0 0.109759 0.11512 0.000732 1.034154 0.0
51
+ H H7 1 0.19743510 0.07661259 0.28104496 1 0.11572 -0.000985 0.957463 -0.001 0.118761 0.000396 1.030121 0.0 0.122852 0.000175 1.025642 0.0 0.109757 0.115106 0.000732 1.034171 0.0
52
+ H H8 1 0.00811295 0.91757561 0.86305074 1 0.110991 0.000244 0.970135 0.001 0.116733 -6.8e-05 1.032627 0.0 0.120177 -0.000109 1.03246 0.0 0.109401 0.114064 9.8e-05 1.033144 0.0
53
+ H H9 1 0.99188681 0.08242399 0.13694740 1 0.110999 0.000245 0.970102 0.001 0.116728 -6.8e-05 1.032616 0.0 0.120178 -0.000109 1.032443 0.0 0.109408 0.114062 9.8e-05 1.03313 0.0
54
+ H H10 1 0.25154663 0.18301961 0.03151799 1 0.139886 -0.001604 0.899694 -0.001 0.148446 -0.00062 0.955668 0.0 0.15283 -0.000729 0.950244 0.0 0.14797 0.144351 -0.000401 0.961103 0.0
55
+ H H11 1 0.74845402 0.81697754 0.96847921 1 0.139908 -0.001608 0.899646 -0.001 0.148414 -0.00062 0.955663 0.0 0.152795 -0.000727 0.950246 0.0 0.147961 0.144323 -0.0004 0.961097 0.0
56
+ H H12 1 0.91586134 0.66063991 0.30753008 1 0.102578 -0.000534 0.978574 -0.001 0.108815 0.000274 1.048143 0.0 0.112104 1.3e-05 1.044737 0.0 0.106498 0.10623 0.000525 1.051171 0.0
57
+ H H13 1 0.08414051 0.33936213 0.69247107 1 0.102572 -0.000528 0.978578 -0.001 0.108807 0.000275 1.048152 0.0 0.112096 1.3e-05 1.044745 0.0 0.106494 0.10622 0.000525 1.051179 0.0
58
+ H H14 1 0.13898161 0.72732985 0.49424332 1 0.122552 -0.000943 0.969324 0.0 0.124667 -0.001102 1.039042 0.0 0.128743 -0.001234 1.037749 0.0 0.112944 0.121758 -0.000988 1.039827 0.0
59
+ H H15 1 0.86101980 0.27267342 0.50575830 1 0.122554 -0.000927 0.969365 0.0 0.12467 -0.001101 1.039078 0.0 0.128746 -0.001234 1.037784 0.0 0.112944 0.121762 -0.000987 1.039862 0.0
60
+ H H16 1 0.09028286 0.69559526 0.69855648 1 0.119838 -0.000552 0.907546 -0.001 0.132939 9.3e-05 0.958278 0.0 0.136533 -4.1e-05 0.955023 0.0 0.137807 0.13019 0.000127 0.960734 0.0
61
+ H H17 1 0.90971745 0.30440556 0.30144490 1 0.119816 -0.000556 0.907558 -0.001 0.132916 9.2e-05 0.958289 0.0 0.136512 -4.1e-05 0.955033 0.0 0.1378 0.130169 0.000127 0.960743 0.0
62
+ H H18 1 0.63833238 0.56572123 0.55551183 1 0.137108 -0.000554 0.946455 -0.001 0.138807 0.000213 1.018956 0.0 0.143528 3.9e-05 1.013991 0.0 0.139321 0.135068 0.000344 1.02288 0.0
63
+ H H19 1 0.36166838 0.43427837 0.44448819 1 0.137101 -0.000535 0.946474 -0.001 0.138796 0.000213 1.018986 0.0 0.143516 3.9e-05 1.014023 0.0 0.139299 0.135058 0.000344 1.022909 0.0
64
+ H H20 1 0.64488495 0.98864288 0.25816644 1 0.00038 0.001834 0.916565 0.002 0.012031 0.003283 0.983438 0.002 0.010349 0.002358 0.980404 0.001 0.111637 0.013864 0.004021 0.984697 0.002
65
+ H H21 1 0.35511536 0.01135795 0.74183494 1 0.000381 0.001834 0.916577 0.002 0.012034 0.003283 0.983445 0.002 0.010351 0.002359 0.980414 0.002 0.111638 0.013868 0.004021 0.984707 0.002
66
+ C C22 1 0.93102086 0.18361726 0.81418026 1 -0.089215 -0.018485 3.749613 -0.013 -0.062524 -0.009294 3.989068 -0.007 -0.074217 -0.011886 4.007779 -0.008 -0.00543 -0.056827 -0.006757 3.979718 -0.007
67
+ C C23 1 0.06897945 0.81638356 0.18581933 1 -0.08911 -0.018424 3.749573 -0.013 -0.062494 -0.009303 3.98911 -0.007 -0.074183 -0.011882 4.007819 -0.008 -0.005422 -0.056797 -0.006757 3.979761 -0.007
68
+ C C24 1 0.76143905 0.60809875 0.41619660 1 -0.07178 -0.007479 3.735434 -0.005 -0.046551 -0.002734 3.97054 -0.002 -0.056267 -0.00455 3.990559 -0.003 -0.000948 -0.0411 -0.001156 3.957999 -0.002
69
+ C C25 1 0.23856225 0.39190207 0.58380309 1 -0.071795 -0.007437 3.735481 -0.005 -0.046578 -0.002733 3.970605 -0.002 -0.056294 -0.00455 3.990623 -0.003 -0.000964 -0.041126 -0.001155 3.958063 -0.002
70
+ C C26 1 0.62681864 0.57295190 0.31043330 1 0.688875 0.008505 3.871005 0.009 0.639013 0.014595 4.159737 0.014 0.674044 0.011295 4.15404 0.012 0.234755 0.61482 0.017979 4.162125 0.017
71
+ C C27 1 0.37318266 0.42704892 0.68956728 1 0.688876 0.008505 3.87099 0.009 0.639038 0.014595 4.159692 0.014 0.674066 0.011294 4.153992 0.012 0.234764 0.614839 0.017981 4.162088 0.017
72
+ C C28 1 0.06519055 0.32495818 0.91093021 1 0.030951 0.026743 3.539742 0.024 -0.027199 0.027667 3.805967 0.023 -0.013196 0.022644 3.810618 0.019 0.061658 -0.037114 0.033645 3.805185 0.027
73
+ C C29 1 0.93480921 0.67504141 0.08906882 1 0.030941 0.026687 3.539703 0.024 -0.027178 0.027677 3.805949 0.023 -0.013175 0.022626 3.8106 0.019 0.061672 -0.037087 0.033645 3.805159 0.027
74
+ C C30 1 0.90908175 0.03345833 0.79340333 1 -0.008361 0.029923 3.656823 0.025 -0.050625 0.035489 3.915294 0.027 -0.038903 0.026366 3.92573 0.02 -0.065914 -0.059823 0.046438 3.911171 0.035
75
+ C C31 1 0.09091802 0.96654127 0.20659570 1 -0.008398 0.029859 3.656916 0.025 -0.050614 0.035489 3.915391 0.027 -0.038898 0.026377 3.92583 0.02 -0.065898 -0.059822 0.046437 3.911274 0.035
76
+ C C32 1 0.02289838 0.03064900 0.87228545 1 -0.112893 -0.022416 3.761748 -0.016 -0.1214 -0.011661 4.024519 -0.009 -0.130495 -0.014134 4.042551 -0.01 -0.081353 -0.116158 -0.009438 4.014769 -0.009
77
+ C C33 1 0.97710183 0.96934936 0.12771222 1 -0.112882 -0.022375 3.761737 -0.016 -0.121396 -0.011664 4.02447 -0.009 -0.130492 -0.014128 4.042497 -0.01 -0.081386 -0.116153 -0.009438 4.014719 -0.009
78
+ C C34 1 0.15636152 0.17334647 0.96674659 1 0.050215 0.025015 3.559433 0.023 0.000414 0.026142 3.82462 0.022 0.01424 0.020907 3.831039 0.018 0.05893 -0.01107 0.035522 3.824344 0.028
79
+ C C35 1 0.84363769 0.82665190 0.03325009 1 0.050132 0.024995 3.559422 0.023 0.000404 0.026144 3.824587 0.022 0.014238 0.020889 3.830995 0.018 0.058909 -0.011081 0.035523 3.824318 0.028
80
+ C C36 1 0.90354877 0.65383514 0.39978869 1 -0.02658 0.014565 3.681425 0.012 -0.061784 0.016384 3.930977 0.013 -0.054318 0.012927 3.944637 0.01 -0.069719 -0.066404 0.019933 3.922256 0.015
81
+ C C37 1 0.09645209 0.34616690 0.60021236 1 -0.02653 0.01455 3.681417 0.012 -0.061743 0.016381 3.930991 0.013 -0.054276 0.012927 3.944648 0.01 -0.069707 -0.066357 0.019933 3.922262 0.015
82
+ C C38 1 0.57414888 0.85709859 0.21807453 1 0.619602 0.006477 3.866502 0.009 0.551025 0.013928 4.159731 0.014 0.585543 0.010151 4.15566 0.011 0.1742 0.527048 0.018248 4.160544 0.017
83
+ C C39 1 0.42585143 0.14290224 0.78192685 1 0.619503 0.006474 3.866652 0.009 0.550922 0.013929 4.15988 0.014 0.58544 0.01015 4.155806 0.011 0.174109 0.526931 0.018248 4.160706 0.017
84
+ C C40 1 0.02579132 0.69002094 0.50219974 1 -0.095139 -0.01072 3.757538 -0.008 -0.105888 -0.005295 4.018392 -0.004 -0.111981 -0.00674 4.036801 -0.005 -0.078294 -0.102173 -0.003977 4.005811 -0.004
85
+ C C41 1 0.97420954 0.30998110 0.49780131 1 -0.095158 -0.010775 3.757575 -0.008 -0.105902 -0.005295 4.018423 -0.004 -0.111993 -0.006734 4.036829 -0.005 -0.078268 -0.102186 -0.003977 4.005842 -0.004
86
+ C C42 1 0.00351452 0.67477895 0.61568821 1 -0.003258 0.01246 3.616543 0.011 -0.047517 0.012545 3.880155 0.01 -0.040137 0.01053 3.892662 0.009 0.039128 -0.051928 0.015754 3.871192 0.012
87
+ C C43 1 0.99648887 0.32522432 0.38431360 1 -0.003237 0.012468 3.616595 0.011 -0.047489 0.012544 3.880181 0.01 -0.040111 0.010527 3.89269 0.009 0.039124 -0.051908 0.015753 3.871225 0.012
88
+ C C44 1 0.81341720 0.19413852 0.73067292 1 0.662813 0.007477 3.8991 0.008 0.614584 0.012972 4.185219 0.013 0.648562 0.009865 4.18181 0.01 0.227002 0.591461 0.016517 4.186307 0.015
89
+ C C45 1 0.18658256 0.80586109 0.26932789 1 0.6628 0.007477 3.898962 0.008 0.614601 0.012971 4.185092 0.013 0.648578 0.009862 4.181684 0.01 0.227056 0.591485 0.016516 4.186174 0.015
90
+ C C46 1 0.74398505 0.59734374 0.53314960 1 0.001839 0.013811 3.54407 0.012 -0.051569 0.014818 3.805506 0.011 -0.042692 0.0125 3.816725 0.01 0.050668 -0.057606 0.017574 3.798727 0.013
91
+ C C47 1 0.25601526 0.40265708 0.46685089 1 0.00182 0.01372 3.544148 0.012 -0.051583 0.014819 3.80557 0.011 -0.042704 0.012498 3.816788 0.01 0.050709 -0.05762 0.017572 3.798795 0.013
92
+ N N48 1 0.17520198 0.31651788 0.98215392 1 0.286765 -0.013126 3.62695 -0.011 0.334945 0.000744 3.892424 0.002 0.334284 -0.007393 3.911911 -0.005 -0.106041 0.333476 0.009798 3.879294 0.011
93
+ N N49 1 0.82479779 0.68348171 0.01784511 1 0.2868 -0.01308 3.62692 -0.011 0.334972 0.00074 3.892378 0.002 0.334311 -0.007388 3.911865 -0.005 -0.106021 0.3335 0.009797 3.879252 0.011
94
+ N N50 1 0.39209404 0.78006200 0.51573819 1 -0.668859 0.015564 2.767122 -0.013 -0.639055 0.034553 3.10391 -0.005 -0.668227 0.019294 3.104054 -0.016 -0.324112 -0.616538 0.048876 3.1032 0.006
95
+ N N51 1 0.60790671 0.21993760 0.48426183 1 -0.66885 0.015525 2.767057 -0.013 -0.639045 0.034558 3.103852 -0.005 -0.668209 0.019281 3.10398 -0.016 -0.324118 -0.616528 0.048878 3.103136 0.006
96
+ N N52 1 0.46239568 0.78479041 0.61408120 1 0.403363 -0.004249 4.214951 -0.002 0.437349 0.012515 4.504442 0.013 0.453279 0.004766 4.537212 0.006 0.0897 0.426039 0.018294 4.480455 0.018
97
+ N N53 1 0.53760365 0.21521041 0.38591830 1 0.40341 -0.004248 4.214954 -0.002 0.437393 0.012519 4.504444 0.013 0.453324 0.004765 4.53721 0.006 0.089742 0.426084 0.018295 4.480456 0.018
98
+ N N54 1 0.52907689 0.79178138 0.71004192 1 -0.362279 0.08807 2.354442 0.087 -0.370142 0.087507 2.57128 0.08 -0.377254 0.08363 2.582191 0.078 -0.183814 -0.362454 0.09414 2.562507 0.085
99
+ N N55 1 0.47092342 0.20821945 0.28995947 1 -0.362316 0.088101 2.354495 0.087 -0.370173 0.087498 2.57134 0.08 -0.377285 0.083637 2.582251 0.078 -0.183841 -0.362492 0.094134 2.562568 0.085
100
+ N N56 1 0.86344531 0.62697308 0.62894511 1 0.266578 -0.004987 3.718821 -0.004 0.323331 0.002122 3.979683 0.002 0.322202 -0.001896 4.003793 -0.001 -0.112003 0.323096 0.005513 3.962668 0.005
101
+ N N57 1 0.13655500 0.37302774 0.37105627 1 0.266588 -0.00492 3.718865 -0.004 0.323354 0.00212 3.979714 0.002 0.322224 -0.001899 4.003824 -0.001 -0.11201 0.323115 0.005513 3.962705 0.005
102
+ O O58 1 0.30604225 0.45336674 0.06997830 1 -0.581967 0.051687 1.978577 0.023 -0.519604 0.059539 2.274615 0.023 -0.547717 0.058125 2.260871 0.024 -0.21902 -0.49817 0.062702 2.283619 0.025
103
+ O O59 1 0.69395752 0.54663286 0.93002162 1 -0.581975 0.051686 1.978553 0.023 -0.519618 0.059539 2.274592 0.023 -0.547728 0.058133 2.260849 0.024 -0.219023 -0.498182 0.0627 2.283597 0.025
104
+ O O60 1 0.51020014 0.82589547 0.30114397 1 -0.637161 0.057978 2.191382 0.035 -0.555076 0.074475 2.474246 0.047 -0.589909 0.067935 2.460597 0.041 -0.294316 -0.529037 0.080755 2.482599 0.053
105
+ O O61 1 0.48979809 0.17410291 0.69885619 1 -0.637129 0.057976 2.191396 0.035 -0.555047 0.074475 2.474271 0.047 -0.589877 0.067935 2.46062 0.041 -0.294296 -0.528998 0.080756 2.482613 0.053
106
+ O O62 1 0.51013573 0.55924148 0.34682987 1 -0.649459 0.032172 2.092643 0.02 -0.588484 0.038721 2.365396 0.023 -0.620358 0.034554 2.353195 0.019 -0.303983 -0.564279 0.043098 2.372408 0.027
107
+ O O63 1 0.48986557 0.44075935 0.65317250 1 -0.64942 0.032173 2.092648 0.02 -0.588459 0.038721 2.365397 0.023 -0.620326 0.034559 2.353192 0.019 -0.303981 -0.564268 0.043097 2.372444 0.027
108
+ O O64 1 0.64325220 0.56270805 0.19652847 1 -0.636241 0.031707 2.020129 0.02 -0.579612 0.04115 2.28033 0.027 -0.609248 0.036449 2.267733 0.022 -0.300367 -0.557176 0.045911 2.287683 0.031
109
+ O O65 1 0.35674756 0.43729156 0.80347235 1 -0.636271 0.031709 2.020079 0.02 -0.579649 0.041151 2.280276 0.027 -0.609286 0.036447 2.267683 0.022 -0.30039 -0.557205 0.045913 2.287629 0.031
110
+ O O66 1 0.56445722 0.75414558 0.09756542 1 -0.594586 0.031944 2.094805 0.02 -0.533623 0.040969 2.360191 0.026 -0.564482 0.036172 2.348289 0.021 -0.297923 -0.510026 0.045673 2.367089 0.03
111
+ O O67 1 0.43554507 0.24585524 0.90243615 1 -0.594522 0.031947 2.094903 0.02 -0.533557 0.040966 2.36029 0.026 -0.564414 0.036171 2.348386 0.021 -0.297871 -0.509955 0.045673 2.367187 0.03
112
+ O O68 1 0.82645227 0.33546516 0.77584239 1 -0.637445 0.030934 2.035786 0.019 -0.580271 0.03944 2.300361 0.025 -0.610186 0.03507 2.288583 0.02 -0.304116 -0.558087 0.044056 2.307408 0.029
113
+ O O69 1 0.17354749 0.66453444 0.22415753 1 -0.637445 0.030939 2.035715 0.019 -0.580294 0.039439 2.300306 0.025 -0.61021 0.035071 2.288524 0.02 -0.304139 -0.558112 0.044054 2.307354 0.029
114
+ O O70 1 0.71309505 0.06043666 0.62052909 1 -0.618768 0.031064 2.052571 0.019 -0.556674 0.038235 2.307388 0.023 -0.587522 0.034172 2.297565 0.019 -0.3002 -0.534019 0.041875 2.313278 0.026
115
+ O O71 1 0.28690427 0.93956416 0.37947041 1 -0.618725 0.031059 2.052483 0.019 -0.556663 0.038236 2.307321 0.023 -0.587514 0.034172 2.297507 0.019 -0.300213 -0.53401 0.041875 2.313216 0.026
116
+ O O72 1 0.84594012 0.61207372 0.73809417 1 -0.558322 0.026704 1.821893 0.015 -0.515629 0.032046 2.08128 0.016 -0.543871 0.029501 2.078622 0.014 -0.234004 -0.493958 0.036404 2.082684 0.02
117
+ O O73 1 0.15405866 0.38792589 0.26190655 1 -0.558298 0.026708 1.821847 0.015 -0.515628 0.032045 2.081243 0.016 -0.543878 0.029503 2.078593 0.014 -0.234015 -0.493948 0.036403 2.082644 0.02
qmof_database/relaxed_structures/qmof-0b2b65a.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C10(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.44086561
5
+ _cell_length_b 9.27036666
6
+ _cell_length_c 17.78721579
7
+ _cell_angle_alpha 90.00001805
8
+ _cell_angle_beta 102.50560401
9
+ _cell_angle_gamma 89.99996556
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C10(NO2)2
12
+ _chemical_formula_sum 'Cu4 H40 C40 N8 O16'
13
+ _cell_volume 1358.82636592
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.91248471 0.26132518 0.55654760 1 1.108162 0.512231 0.720673 0.833945 0.647764 2.205822 0.511
35
+ Cu Cu1 1 0.58752884 0.76134424 0.44345460 1 1.108314 -0.512234 0.720675 0.833749 -0.647764 2.205752 -0.511
36
+ Cu Cu2 1 0.08752703 0.73865910 0.44345625 1 1.108291 -0.512215 0.720707 0.833894 -0.647744 2.205809 -0.511
37
+ Cu Cu3 1 0.41249005 0.23867455 0.55654765 1 1.108124 0.51221 0.72069 0.833994 0.647737 2.205573 0.511
38
+ H H4 1 0.75342761 0.34296602 0.80969241 1 0.045621 0.000895 0.101916 0.107212 0.000442 1.009309 0.0
39
+ H H5 1 0.74657718 0.84298066 0.19030564 1 0.045495 -0.000895 0.101926 0.107228 -0.000442 1.009271 0.0
40
+ H H6 1 0.24656829 0.65703336 0.19030888 1 0.045643 -0.000895 0.101982 0.1073 -0.000442 1.009304 0.0
41
+ H H7 1 0.25343161 0.15702519 0.80968838 1 0.045521 0.000895 0.101963 0.107291 0.000442 1.009348 0.0
42
+ H H8 1 0.85999703 0.89975304 0.76498549 1 0.093201 0.000868 0.113058 0.122654 0.000439 0.978633 0.0
43
+ H H9 1 0.63999314 0.39975764 0.23501124 1 0.093247 -0.000868 0.113082 0.122648 -0.000439 0.978714 0.0
44
+ H H10 1 0.13998911 0.10024202 0.23501378 1 0.093253 -0.000868 0.113075 0.122637 -0.000439 0.978772 0.0
45
+ H H11 1 0.35999580 0.60023526 0.76499504 1 0.093273 0.000868 0.113056 0.122586 0.000439 0.978775 0.0
46
+ H H12 1 0.69950120 0.16319753 0.89558372 1 0.023595 2.4e-05 0.089116 0.055005 1.9e-05 1.020397 0.0
47
+ H H13 1 0.80050254 0.66319056 0.10441363 1 0.023784 -2.4e-05 0.089122 0.054976 -1.9e-05 1.020361 0.0
48
+ H H14 1 0.30050313 0.83680509 0.10441721 1 0.02364 -2.4e-05 0.089122 0.054992 -1.9e-05 1.020396 0.0
49
+ H H15 1 0.19950535 0.33678401 0.89558594 1 0.023368 2.4e-05 0.089154 0.055069 1.9e-05 1.020559 0.0
50
+ H H16 1 0.65702265 0.98608731 0.85783362 1 0.051867 -0.000148 0.11156 0.09736 -7.5e-05 0.954415 0.0
51
+ H H17 1 0.84296519 0.48608214 0.14216628 1 0.051669 0.000148 0.111517 0.097238 7.5e-05 0.954482 0.0
52
+ H H18 1 0.34297317 0.01391638 0.14216597 1 0.0516 0.000148 0.111521 0.097293 7.5e-05 0.954426 0.0
53
+ H H19 1 0.15701246 0.51389890 0.85783221 1 0.051657 -0.000148 0.11152 0.097279 -7.5e-05 0.954375 0.0
54
+ H H20 1 0.73966934 0.87711860 0.97792883 1 0.045341 -4e-06 0.099406 0.072077 -3e-06 0.992643 0.0
55
+ H H21 1 0.76032340 0.37712203 0.02207038 1 0.045443 4e-06 0.099406 0.072066 3e-06 0.99267 0.0
56
+ H H22 1 0.26033253 0.12287754 0.02207132 1 0.04539 4e-06 0.099424 0.072109 3e-06 0.992623 0.0
57
+ H H23 1 0.23966380 0.62287411 0.97792618 1 0.04538 -4e-06 0.099427 0.072102 -3e-06 0.992636 0.0
58
+ H H24 1 0.78667231 0.04774347 0.02444465 1 -0.010729 -0.0 0.086168 0.051715 -2e-06 0.984072 0.0
59
+ H H25 1 0.71332200 0.54774436 0.97555462 1 -0.010741 0.0 0.086169 0.0517 2e-06 0.984073 0.0
60
+ H H26 1 0.21332720 0.95225051 0.97555640 1 -0.010799 0.0 0.086144 0.051664 2e-06 0.98409 0.0
61
+ H H27 1 0.28666653 0.45224962 0.02444430 1 -0.010794 -0.0 0.086163 0.051721 -2e-06 0.9841 0.0
62
+ H H28 1 0.83346341 0.40870665 0.68612542 1 0.117807 0.001702 0.125926 0.10715 0.000808 0.980629 0.001
63
+ H H29 1 0.66653154 0.90871811 0.31387061 1 0.117666 -0.001702 0.125931 0.107217 -0.000809 0.980558 -0.001
64
+ H H30 1 0.16652002 0.59128518 0.31386854 1 0.117741 -0.001702 0.125914 0.107189 -0.000808 0.980543 -0.001
65
+ H H31 1 0.33346506 0.09129314 0.68612117 1 0.117733 0.001702 0.125938 0.10727 0.000809 0.980612 0.001
66
+ H H32 1 0.93083531 0.98289428 0.64313264 1 0.119234 0.00157 0.128222 0.103494 0.000707 0.978344 0.001
67
+ H H33 1 0.56916447 0.48290756 0.35686498 1 0.119391 -0.00157 0.12823 0.103494 -0.000707 0.978418 -0.001
68
+ H H34 1 0.06914955 0.01709862 0.35686539 1 0.11939 -0.00157 0.128227 0.10348 -0.000707 0.978386 -0.001
69
+ H H35 1 0.43082533 0.51711447 0.64313519 1 0.119442 0.00157 0.12818 0.103481 0.000707 0.978318 0.001
70
+ H H36 1 0.98266335 0.20984508 0.97427378 1 0.005194 1.2e-05 0.084269 0.046853 6e-06 0.994433 0.0
71
+ H H37 1 0.51733422 0.70984460 0.02572189 1 0.005107 -1.2e-05 0.084292 0.046923 -6e-06 0.994464 0.0
72
+ H H38 1 0.01733601 0.79015645 0.02572445 1 0.005161 -1.2e-05 0.084276 0.046902 -6e-06 0.994512 0.0
73
+ H H39 1 0.48265774 0.29014939 0.97427341 1 0.005085 1.2e-05 0.084276 0.046865 6e-06 0.994453 0.0
74
+ H H40 1 0.06184409 0.14268598 0.89579085 1 0.054013 2.2e-05 0.097883 0.068773 1.4e-05 1.029496 0.0
75
+ H H41 1 0.43815213 0.64269193 0.10420495 1 0.054141 -2.2e-05 0.097895 0.068862 -1.4e-05 1.029495 0.0
76
+ H H42 1 0.93815767 0.85730369 0.10420703 1 0.054063 -2.2e-05 0.097918 0.068897 -1.4e-05 1.029489 0.0
77
+ H H43 1 0.56183871 0.35730313 0.89579194 1 0.054101 2.2e-05 0.097888 0.068841 1.4e-05 1.029422 0.0
78
+ C C44 1 0.80005787 0.11502573 0.79758714 1 0.019314 -0.003212 0.008818 0.136817 -0.002068 3.96719 -0.002
79
+ C C45 1 0.69994477 0.61503499 0.20241122 1 0.019549 0.003211 0.008817 0.136862 0.002068 3.967126 0.002
80
+ C C46 1 0.19994167 0.88497041 0.20241447 1 0.019284 0.00321 0.008817 0.1368 0.002067 3.967317 0.002
81
+ C C47 1 0.30006175 0.38495792 0.79758541 1 0.019485 -0.003211 0.008839 0.136847 -0.002067 3.967339 -0.002
82
+ C C48 1 0.79404075 0.25956909 0.77490430 1 -0.076122 0.004227 -0.088678 -0.188444 0.002787 3.961907 0.003
83
+ C C49 1 0.70595803 0.75957944 0.22509262 1 -0.07629 -0.004227 -0.088667 -0.188484 -0.002787 3.961865 -0.003
84
+ C C50 1 0.20595615 0.74043244 0.22509314 1 -0.075793 -0.004227 -0.08872 -0.188538 -0.002787 3.962023 -0.003
85
+ C C51 1 0.29404724 0.24041994 0.77490333 1 -0.07614 0.004227 -0.088732 -0.188595 0.002787 3.962223 0.003
86
+ C C52 1 0.85297606 0.01392940 0.75011436 1 0.035226 0.004072 -0.078005 -0.166821 0.00275 3.928958 0.003
87
+ C C53 1 0.64702071 0.51393220 0.24988513 1 0.03527 -0.004072 -0.077982 -0.166783 -0.00275 3.928985 -0.003
88
+ C C54 1 0.14701975 0.98606998 0.24988523 1 0.035231 -0.004072 -0.078004 -0.166776 -0.00275 3.929067 -0.003
89
+ C C55 1 0.35297046 0.48606502 0.75011797 1 0.034888 0.004072 -0.078024 -0.16671 0.00275 3.929045 0.003
90
+ C C56 1 0.75242766 0.06923036 0.87088483 1 0.284008 8.8e-05 -0.060641 -0.106628 4.9e-05 3.968641 0.0
91
+ C C57 1 0.74756654 0.56923096 0.12911276 1 0.284076 -8.8e-05 -0.060577 -0.106438 -5e-05 3.968417 0.0
92
+ C C58 1 0.24757192 0.93076901 0.12911735 1 0.284488 -8.8e-05 -0.060611 -0.106442 -5e-05 3.968498 0.0
93
+ C C59 1 0.25242296 0.43075224 0.87088176 1 0.284722 8.8e-05 -0.060657 -0.106604 4.9e-05 3.968653 0.0
94
+ C C60 1 0.83677151 0.95745630 0.99528382 1 0.314454 -2.2e-05 -0.068938 -0.071749 -1.7e-05 3.976125 0.0
95
+ C C61 1 0.66322118 0.45745866 0.00471596 1 0.314322 2.2e-05 -0.068899 -0.071722 1.7e-05 3.97616 0.0
96
+ C C62 1 0.16322673 0.04253876 0.00471599 1 0.314503 2.2e-05 -0.068915 -0.071713 1.7e-05 3.976116 0.0
97
+ C C63 1 0.33676729 0.54253748 0.99528184 1 0.314427 -2.2e-05 -0.068946 -0.071774 -1.7e-05 3.976134 0.0
98
+ C C64 1 0.83786447 0.29773262 0.70655511 1 0.51715 -0.001358 0.055716 0.11819 -0.000313 3.919356 -0.001
99
+ C C65 1 0.66213560 0.79773867 0.29344418 1 0.517278 0.001357 0.055658 0.118084 0.000313 3.919199 0.001
100
+ C C66 1 0.16213128 0.70226352 0.29344335 1 0.51675 0.001357 0.0557 0.118148 0.000313 3.919178 0.001
101
+ C C67 1 0.33786609 0.20226394 0.70655257 1 0.516991 -0.001358 0.055662 0.118049 -0.000314 3.919602 -0.001
102
+ C C68 1 0.89357736 0.05957375 0.68230600 1 0.447071 -0.001421 0.056946 0.112431 -0.000448 3.926175 -0.001
103
+ C C69 1 0.60642789 0.55958413 0.31769484 1 0.447097 0.00142 0.056895 0.112365 0.000448 3.926367 0.001
104
+ C C70 1 0.10642094 0.94042132 0.31769494 1 0.446959 0.00142 0.05688 0.112363 0.000448 3.926291 0.001
105
+ C C71 1 0.39357299 0.44042927 0.68230915 1 0.447005 -0.001421 0.057049 0.112495 -0.000448 3.92606 -0.001
106
+ C C72 1 0.02202508 0.11029569 0.94817280 1 0.300092 -1.5e-05 -0.072672 -0.079886 -1.1e-05 3.97765 0.0
107
+ C C73 1 0.47797251 0.61029946 0.05182536 1 0.300244 1.5e-05 -0.072764 -0.080272 1.1e-05 3.977927 0.0
108
+ C C74 1 0.97797310 0.88969398 0.05182588 1 0.300126 1.5e-05 -0.072747 -0.080129 1.1e-05 3.977822 0.0
109
+ C C75 1 0.52202694 0.38969668 0.94817456 1 0.300339 -1.5e-05 -0.072736 -0.080057 -1.1e-05 3.97776 0.0
110
+ C C76 1 0.90669682 0.98955203 0.48537002 1 1.600595 -0.002352 0.199728 0.471948 -0.000367 4.203385 -0.003
111
+ C C77 1 0.59332504 0.48957615 0.51463411 1 1.600259 0.002353 0.19959 0.471334 0.000367 4.203628 0.003
112
+ C C78 1 0.09330991 0.01043333 0.51463057 1 1.570501 0.002353 0.199664 0.471553 0.000368 4.20354 0.003
113
+ C C79 1 0.40671030 0.51044804 0.48538201 1 1.570614 -0.002354 0.199794 0.472097 -0.000369 4.203202 -0.003
114
+ C C80 1 0.97163008 0.47000299 0.45915913 1 1.621213 3.2e-05 0.199663 0.474884 5.2e-05 4.228777 0.0
115
+ C C81 1 0.52837839 0.97002965 0.54084266 1 1.594552 -3.1e-05 0.199676 0.474963 -4.9e-05 4.228518 0.0
116
+ C C82 1 0.02837431 0.52998452 0.54084293 1 1.594699 -3.1e-05 0.199735 0.475038 -5e-05 4.228748 0.0
117
+ C C83 1 0.47163674 0.03000964 0.45915700 1 1.620973 3.3e-05 0.19958 0.47471 5.2e-05 4.228927 0.0
118
+ N N84 1 0.88562098 0.19897168 0.66073963 1 -1.188207 0.062157 -0.341605 -0.227572 0.041378 3.601389 0.054
119
+ N N85 1 0.61438166 0.69898315 0.33926044 1 -1.188347 -0.062149 -0.341591 -0.227498 -0.041373 3.601411 -0.054
120
+ N N86 1 0.11438081 0.80102230 0.33925882 1 -1.188193 -0.062152 -0.341554 -0.227504 -0.041375 3.601446 -0.054
121
+ N N87 1 0.38561670 0.30103025 0.66074163 1 -1.188036 0.062159 -0.341549 -0.227546 0.04138 3.601442 0.054
122
+ N N88 1 0.88864132 0.00778835 0.92671842 1 -1.038004 -7e-06 -0.345593 -0.150289 -9e-06 3.486239 0.0
123
+ N N89 1 0.61135182 0.50779218 0.07328074 1 -1.038239 7e-06 -0.3456 -0.150147 9e-06 3.486185 0.0
124
+ N N90 1 0.11135574 0.99220456 0.07328184 1 -1.038279 7e-06 -0.345608 -0.150419 9e-06 3.486171 0.0
125
+ N N91 1 0.38863668 0.49219641 0.92671763 1 -1.038282 -7e-06 -0.345587 -0.150309 -9e-06 3.486274 0.0
126
+ O O92 1 0.81357774 0.08365799 0.50567514 1 -1.106481 0.078571 -0.305897 -0.480649 0.050048 2.393826 0.071
127
+ O O93 1 0.68644113 0.58368568 0.49433257 1 -1.106421 -0.078555 -0.305808 -0.480233 -0.050037 2.393814 -0.071
128
+ O O94 1 0.18644398 0.91632952 0.49433468 1 -1.106222 -0.078573 -0.305923 -0.480467 -0.05005 2.393701 -0.071
129
+ O O95 1 0.31357595 0.41636547 0.50568077 1 -1.10598 0.078572 -0.305871 -0.480546 0.050048 2.393734 0.071
130
+ O O96 1 0.85874976 0.88142362 0.44419506 1 -1.15942 0.015539 -0.307462 -0.562829 0.009849 2.394065 0.012
131
+ O O97 1 0.64124064 0.38142725 0.55580562 1 -1.159266 -0.015532 -0.307414 -0.562754 -0.009845 2.394013 -0.012
132
+ O O98 1 0.14124920 0.11857684 0.55579582 1 -1.159186 -0.015538 -0.307424 -0.562742 -0.009849 2.394151 -0.012
133
+ O O99 1 0.35875050 0.61857213 0.44419692 1 -1.159455 0.015552 -0.307568 -0.563037 0.009857 2.393764 0.012
134
+ O O100 1 0.91501765 0.34315256 0.45223332 1 -1.090132 0.062518 -0.305506 -0.46132 0.040038 2.283724 0.056
135
+ O O101 1 0.58499355 0.84317166 0.54777149 1 -1.089819 -0.062533 -0.305562 -0.461273 -0.040047 2.283384 -0.056
136
+ O O102 1 0.08499276 0.65684034 0.54776816 1 -1.089966 -0.062527 -0.305512 -0.461302 -0.040044 2.283604 -0.056
137
+ O O103 1 0.41503194 0.15686547 0.45224092 1 -1.090063 0.062516 -0.305393 -0.461115 0.040038 2.283862 0.056
138
+ O O104 1 0.98407396 0.55169554 0.40342262 1 -1.10614 -0.064581 -0.304119 -0.484289 -0.041293 2.344357 -0.059
139
+ O O105 1 0.51593345 0.05172509 0.59657335 1 -1.106319 0.064569 -0.304024 -0.484268 0.041285 2.344579 0.059
140
+ O O106 1 0.01593131 0.44828118 0.59657333 1 -1.106165 0.064571 -0.304067 -0.484299 0.041286 2.344631 0.059
141
+ O O107 1 0.48407273 0.94832714 0.40341706 1 -1.105868 -0.064575 -0.304082 -0.484201 -0.041288 2.34429 -0.059
qmof_database/relaxed_structures/qmof-0cd6df8.cif ADDED
@@ -0,0 +1,211 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mg3H30C32(NO5)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.31900168
5
+ _cell_length_b 14.48216670
6
+ _cell_length_c 14.70830810
7
+ _cell_angle_alpha 91.77579986
8
+ _cell_angle_beta 89.99999671
9
+ _cell_angle_gamma 90.00003087
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mg3H30C32(NO5)4
12
+ _chemical_formula_sum 'Mg6 H60 C64 N8 O40'
13
+ _cell_volume 2835.69364298
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
+ Mg Mg0 1 0.00000075 0.00000000 1.00000000 1 1.697903 0 0.796027 1.391114 0 1.372932 0
35
+ Mg Mg1 1 0.49999932 0.50000048 0.50000021 1 1.697904 0 0.796028 1.391141 0 1.372875 0
36
+ Mg Mg2 1 0.05072381 0.24386567 0.98842971 1 1.692272 0 0.819146 1.386095 0 1.415586 0
37
+ Mg Mg3 1 0.55072377 0.25613403 0.51156959 1 1.692273 0 0.819167 1.386175 0 1.415448 0
38
+ Mg Mg4 1 0.94927632 0.75613460 0.01157070 1 1.692252 0 0.819139 1.386081 0 1.415626 0
39
+ Mg Mg5 1 0.44927637 0.74386555 0.48843011 1 1.692271 0 0.819147 1.386136 0 1.415518 0
40
+ H H6 1 0.18572796 0.37053541 0.93997382 1 0.617828 0 0.299642 0.372657 0 0.961467 0
41
+ H H7 1 0.68572859 0.12946436 0.56002615 1 0.617827 0 0.299599 0.372628 0 0.961508 0
42
+ H H8 1 0.81427142 0.62946417 0.06002520 1 0.617833 0 0.299605 0.372633 0 0.961498 0
43
+ H H9 1 0.31427229 0.87053522 0.43997423 1 0.617835 0 0.299612 0.372634 0 0.9615 0
44
+ H H10 1 0.19122915 0.35987927 0.04948455 1 0.626361 0 0.317517 0.399965 0 0.905629 0
45
+ H H11 1 0.69122826 0.14011992 0.45051493 1 0.626359 0 0.317567 0.400069 0 0.905565 0
46
+ H H12 1 0.80877173 0.64012100 0.95051449 1 0.626352 0 0.317559 0.400053 0 0.905569 0
47
+ H H13 1 0.30877112 0.85987896 0.54948407 1 0.626364 0 0.317557 0.400073 0 0.905569 0
48
+ H H14 1 0.44901873 0.34593147 0.34026601 1 0.63718 0 0.321775 0.371828 0 0.927316 0
49
+ H H15 1 0.94901937 0.15406854 0.15973349 1 0.63717 0 0.321752 0.371808 0 0.927317 0
50
+ H H16 1 0.55098141 0.65406742 0.65973436 1 0.637172 0 0.321758 0.371827 0 0.927299 0
51
+ H H17 1 0.05098077 0.84593173 0.84026692 1 0.637168 0 0.321761 0.371828 0 0.927324 0
52
+ H H18 1 0.42352597 0.86588649 0.65787286 1 0.464643 0 0.297702 0.286828 0 1.003011 0
53
+ H H19 1 0.92352658 0.63411422 0.84212640 1 0.464639 0 0.297688 0.28683 0 1.003008 0
54
+ H H20 1 0.57647341 0.13411378 0.34212687 1 0.464636 0 0.297692 0.286827 0 1.003008 0
55
+ H H21 1 0.07647430 0.36588536 0.15787262 1 0.464652 0 0.297682 0.28684 0 1.002992 0
56
+ H H22 1 0.34541424 0.82466646 0.73690994 1 0.415896 0 0.299408 0.289422 0 0.960113 0
57
+ H H23 1 0.84541414 0.67533422 0.76309068 1 0.41589 0 0.299411 0.289437 0 0.960113 0
58
+ H H24 1 0.65458589 0.17533312 0.26309044 1 0.415901 0 0.299412 0.289424 0 0.960104 0
59
+ H H25 1 0.15458600 0.32466536 0.23690970 1 0.415876 0 0.299396 0.289438 0 0.960099 0
60
+ H H26 1 0.27150707 0.84463283 0.27132982 1 0.436655 0 0.300246 0.297743 0 0.965934 0
61
+ H H27 1 0.77150621 0.65536723 0.22866963 1 0.436649 0 0.300218 0.297742 0 0.965985 0
62
+ H H28 1 0.72849306 0.15536744 0.72866990 1 0.436655 0 0.300233 0.29775 0 0.965937 0
63
+ H H29 1 0.22849318 0.34463304 0.77132941 1 0.43665 0 0.300236 0.297739 0 0.965944 0
64
+ H H30 1 0.38425052 0.87150262 0.31758857 1 0.440759 0 0.306544 0.306249 0 0.947453 0
65
+ H H31 1 0.88424963 0.62849888 0.18241092 1 0.440722 0 0.306542 0.306253 0 0.947435 0
66
+ H H32 1 0.61574962 0.12849765 0.68241116 1 0.440714 0 0.30654 0.306258 0 0.947468 0
67
+ H H33 1 0.11574975 0.37150139 0.81758812 1 0.44071 0 0.306555 0.30626 0 0.947541 0
68
+ H H34 1 0.23545032 0.92334770 0.82940219 1 0.088852 0 0.0978 0.107936 0 1.035542 0
69
+ H H35 1 0.73544941 0.57665292 0.67059911 1 0.089219 0 0.097789 0.107909 0 1.035599 0
70
+ H H36 1 0.76454906 0.07665257 0.17059889 1 0.08885 0 0.097787 0.107928 0 1.035562 0
71
+ H H37 1 0.26455072 0.42334666 0.32940127 1 0.089213 0 0.097793 0.10792 0 1.035595 0
72
+ H H38 1 0.43378701 0.03005712 0.62550635 1 0.081851 0 0.104825 0.117281 0 1.018722 0
73
+ H H39 1 0.93378706 0.46994484 0.87449368 1 0.081831 0 0.104839 0.11731 0 1.01881 0
74
+ H H40 1 0.56621313 0.96994315 0.37449406 1 0.081851 0 0.104828 0.117308 0 1.01871 0
75
+ H H41 1 0.06621307 0.53005473 0.12550535 1 0.081829 0 0.104799 0.117259 0 1.018771 0
76
+ H H42 1 0.26902771 0.21580954 0.80415534 1 0.092879 0 0.101351 0.101489 0 1.056076 0
77
+ H H43 1 0.76902842 0.28419096 0.69584533 1 0.092899 0 0.101367 0.101486 0 1.056096 0
78
+ H H44 1 0.73097167 0.78419073 0.19584370 1 0.092896 0 0.101348 0.101456 0 1.056084 0
79
+ H H45 1 0.23097096 0.71580862 0.30415369 1 0.092908 0 0.101356 0.101484 0 1.056102 0
80
+ H H46 1 0.26482096 0.23504095 0.20701628 1 0.104507 0 0.107026 0.11265 0 1.044078 0
81
+ H H47 1 0.76482165 0.26495967 0.29298392 1 0.104533 0 0.10704 0.112654 0 1.044068 0
82
+ H H48 1 0.73517842 0.76495933 0.79298412 1 0.104525 0 0.107032 0.112669 0 1.04406 0
83
+ H H49 1 0.23517848 0.73504130 0.70701650 1 0.104524 0 0.107052 0.112673 0 1.044049 0
84
+ H H50 1 0.41119974 0.03811691 0.37709893 1 0.091984 0 0.113157 0.126817 0 1.005541 0
85
+ H H51 1 0.91119981 0.46188377 0.12289991 1 0.092337 0 0.113156 0.12681 0 1.005524 0
86
+ H H52 1 0.58880040 0.96188266 0.62290010 1 0.092349 0 0.113156 0.126793 0 1.005574 0
87
+ H H53 1 0.08880033 0.53811581 0.87710047 1 0.092342 0 0.113153 0.126809 0 1.005528 0
88
+ H H54 1 0.16431964 0.95257254 0.20474369 1 0.133021 0 0.114445 0.135939 0 1.010458 0
89
+ H H55 1 0.66431946 0.54742677 0.29525575 1 0.133129 0 0.114464 0.135964 0 1.010438 0
90
+ H H56 1 0.83567974 0.04742704 0.79525601 1 0.133045 0 0.114465 0.135983 0 1.010403 0
91
+ H H57 1 0.33567917 0.45257350 0.70474397 1 0.133036 0 0.114459 0.135962 0 1.010431 0
92
+ H H58 1 0.90600936 0.15686760 0.90516997 1 0.644278 0 0.29351 0.388166 0 0.958891 0
93
+ H H59 1 0.40600949 0.34313228 0.59483000 1 0.64428 0 0.293527 0.388203 0 0.958837 0
94
+ H H60 1 0.09399002 0.84313198 0.09483041 1 0.644249 0 0.293516 0.388168 0 0.958885 0
95
+ H H61 1 0.59398989 0.65686730 0.40516971 1 0.64428 0 0.293508 0.388191 0 0.958855 0
96
+ H H62 1 0.87421571 0.12410843 0.00562950 1 0.611713 0 0.328829 0.40879 0 0.879904 0
97
+ H H63 1 0.37421508 0.37589155 0.49437068 1 0.611677 0 0.328861 0.408865 0 0.879941 0
98
+ H H64 1 0.12578518 0.87589046 0.99437087 1 0.611686 0 0.328828 0.408803 0 0.879865 0
99
+ H H65 1 0.62578506 0.62410941 0.50562974 1 0.611677 0 0.328851 0.408878 0 0.879911 0
100
+ C C66 1 0.16612356 0.08823390 0.89341658 1 1.570715 0 0.233269 0.654607 0 4.14637 0
101
+ C C67 1 0.66612360 0.41176655 0.60658410 1 1.570727 0 0.233326 0.65473 0 4.14627 0
102
+ C C68 1 0.83387657 0.91176637 0.10658382 1 1.570738 0 0.233319 0.654744 0 4.146219 0
103
+ C C69 1 0.33387653 0.58823303 0.39341561 1 1.570685 0 0.233345 0.654781 0 4.146244 0
104
+ C C70 1 0.24582322 0.07104629 0.82357437 1 -0.005849 0 -0.021683 -0.024951 0 4.014264 0
105
+ C C71 1 0.74582327 0.42895420 0.67642699 1 -0.005915 0 -0.02167 -0.024931 0 4.014216 0
106
+ C C72 1 0.75417616 0.92895467 0.17642606 1 -0.005883 0 -0.021668 -0.024913 0 4.014183 0
107
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108
+ C C74 1 0.27155740 0.98106545 0.79666580 1 -0.001413 0 -0.095693 -0.196972 0 3.922257 0
109
+ C C75 1 0.77155570 0.51893519 0.70333550 1 -0.001767 0 -0.095796 -0.197067 0 3.922318 0
110
+ C C76 1 0.72844348 0.01893482 0.20333392 1 -0.001428 0 -0.095673 -0.196968 0 3.922275 0
111
+ C C77 1 0.22844368 0.48106439 0.29666420 1 -0.00176 0 -0.095774 -0.197025 0 3.922327 0
112
+ C C78 1 0.33969464 0.96503382 0.72529025 1 0.373242 0 0.08719 0.289841 0 4.117677 0
113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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145
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151
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152
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157
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166
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169
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170
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172
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173
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+ O O140 1 0.86637373 0.82974982 0.09876586 1 -1.233894 0 -0.367782 -0.653736 0 2.267131 0
175
+ O O141 1 0.36637374 0.67025029 0.40123427 1 -1.233884 0 -0.367825 -0.653809 0 2.267094 0
176
+ O O142 1 0.14726336 0.35844084 0.99616439 1 -1.272088 0 -0.599138 -0.799066 0 2.08109 0
177
+ O O143 1 0.64726325 0.14155960 0.50383493 1 -1.272075 0 -0.599144 -0.799164 0 2.081084 0
178
+ O O144 1 0.85273602 0.64156012 0.00383468 1 -1.27208 0 -0.599142 -0.799146 0 2.081127 0
179
+ O O145 1 0.35273688 0.85843998 0.49616477 1 -1.272093 0 -0.599144 -0.799163 0 2.081107 0
180
+ O O146 1 0.13391542 0.02035147 0.93887865 1 -1.25857 0 -0.376161 -0.684337 0 2.230728 0
181
+ O O147 1 0.63391400 0.47964897 0.56112203 1 -1.25857 0 -0.376158 -0.684389 0 2.2307 0
182
+ O O148 1 0.86608622 0.97964949 0.06112178 1 -1.25858 0 -0.376173 -0.684424 0 2.230681 0
183
+ O O149 1 0.36608463 0.52035130 0.43887837 1 -1.258573 0 -0.376171 -0.684409 0 2.230782 0
184
+ O O150 1 0.93365782 0.13042816 0.96738478 1 -1.320365 0 -0.586734 -0.889723 0 2.13992 0
185
+ O O151 1 0.43365722 0.36957173 0.53261450 1 -1.320333 0 -0.586774 -0.889842 0 2.139949 0
186
+ O O152 1 0.06634231 0.86957212 0.03261562 1 -1.320328 0 -0.586744 -0.889722 0 2.139845 0
187
+ O O153 1 0.56634217 0.63042854 0.46738590 1 -1.320337 0 -0.586756 -0.88985 0 2.139955 0
188
+ O O154 1 0.36438773 0.28956608 0.66873946 1 -1.186559 0 -0.320888 -0.554163 0 2.154493 0
189
+ O O155 1 0.86438764 0.21043447 0.83126052 1 -1.186523 0 -0.32087 -0.554173 0 2.154428 0
190
+ O O156 1 0.63561240 0.71043351 0.33126092 1 -1.186559 0 -0.320898 -0.554197 0 2.154477 0
191
+ O O157 1 0.13561174 0.78956511 0.16874054 1 -1.186496 0 -0.320837 -0.554155 0 2.154484 0
192
+ O O158 1 0.48040166 0.18978159 0.61192950 1 -1.249478 0 -0.368 -0.652103 0 2.258348 0
193
+ O O159 1 0.98040312 0.31021971 0.88807051 1 -1.249526 0 -0.367976 -0.65211 0 2.258495 0
194
+ O O160 1 0.51959848 0.81021868 0.38807023 1 -1.249473 0 -0.367968 -0.652102 0 2.258375 0
195
+ O O161 1 0.01959701 0.68977988 0.11193056 1 -1.249491 0 -0.367968 -0.65213 0 2.258485 0
196
+ O O162 1 0.13382014 0.19502162 0.09439483 1 -1.229727 0 -0.347349 -0.640766 0 2.32064 0
197
+ O O163 1 0.63381860 0.30497892 0.40560402 1 -1.229687 0 -0.34735 -0.64077 0 2.320645 0
198
+ O O164 1 0.86618149 0.80497865 0.90560489 1 -1.229698 0 -0.347334 -0.640767 0 2.32066 0
199
+ O O165 1 0.36618003 0.69502065 0.59439433 1 -1.229707 0 -0.347339 -0.640779 0 2.320688 0
200
+ O O166 1 0.04584730 0.06774456 0.12686373 1 -1.243966 0 -0.348742 -0.667126 0 2.216566 0
201
+ O O167 1 0.54584883 0.43225664 0.37313650 1 -1.244098 0 -0.348763 -0.667144 0 2.216639 0
202
+ O O168 1 0.95415209 0.93225640 0.87313602 1 -1.243974 0 -0.348771 -0.667181 0 2.216635 0
203
+ O O169 1 0.45415130 0.56774433 0.62686460 1 -1.243942 0 -0.348743 -0.667119 0 2.216606 0
204
+ O O170 1 0.40111498 0.30084674 0.30953242 1 -1.139399 0 -0.310042 -0.451973 0 2.279463 0
205
+ O O171 1 0.90111564 0.19915325 0.19046775 1 -1.139379 0 -0.310013 -0.451948 0 2.279421 0
206
+ O O172 1 0.59888516 0.69915215 0.69046862 1 -1.139408 0 -0.310017 -0.451992 0 2.279402 0
207
+ O O173 1 0.09888450 0.80084702 0.80953265 1 -1.13936 0 -0.310022 -0.451977 0 2.27942 0
208
+ O O174 1 0.45726855 0.19856664 0.41155966 1 -1.219091 0 -0.309489 -0.582474 0 2.325474 0
209
+ O O175 1 0.95726928 0.30143338 0.08843983 1 -1.219139 0 -0.309506 -0.582483 0 2.32544 0
210
+ O O176 1 0.54273158 0.80143225 0.58844002 1 -1.219089 0 -0.309484 -0.582452 0 2.325442 0
211
+ O O177 1 0.04273311 0.69856759 0.91156195 1 -1.219138 0 -0.309498 -0.582477 0 2.325412 0
qmof_database/relaxed_structures/qmof-0f3bfc7.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH2C4(S3N2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.53886635
5
+ _cell_length_b 11.51631384
6
+ _cell_length_c 12.67104252
7
+ _cell_angle_alpha 90.00071320
8
+ _cell_angle_beta 90.00015041
9
+ _cell_angle_gamma 90.00075813
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH2C4(S3N2)2
12
+ _chemical_formula_sum 'Zn4 H8 C16 S24 N16'
13
+ _cell_volume 1100.09928821
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.74999115 0.84858287 0.49999741 1 0 0.623878 0 2.294124 0 0 0.499906 0 2.762859 0 0 0.532351 0 2.730129 0 0 0.416105 0.477716 0 2.784578 0
49
+ Zn Zn1 1 0.25000038 0.65142481 0.00000154 1 0 0.623816 0 2.294267 0 0 0.499818 0 2.763059 0 0 0.532271 0 2.730317 0 0 0.415972 0.477613 0 2.7848 0
50
+ Zn Zn2 1 0.24999915 0.15140709 0.50000253 1 0 0.623924 0 2.294092 0 0 0.499985 0 2.762788 0 0 0.53242 0 2.730062 0 0 0.416137 0.477822 0 2.784451 0
51
+ Zn Zn3 1 0.75000619 0.34857574 0.00000018 1 0 0.623808 0 2.294029 0 0 0.499831 0 2.762739 0 0 0.53228 0 2.730005 0 0 0.416027 0.477627 0 2.784468 0
52
+ H H4 1 0.12136191 0.85989781 0.34488349 1 0 0.273179 0 0.930935 0 0 0.249674 0 1.007474 0 0 0.257799 0 1.001525 0 0 0.293165 0.243859 0 1.011861 0
53
+ H H5 1 0.62135619 0.64010614 0.15511527 1 0 0.273109 0 0.930901 0 0 0.249604 0 1.007536 0 0 0.257731 0 1.001588 0 0 0.293108 0.243785 0 1.011924 0
54
+ H H6 1 0.37864932 0.85988280 0.65511388 1 0 0.27312 0 0.931026 0 0 0.249626 0 1.007665 0 0 0.257752 0 1.001716 0 0 0.293124 0.243807 0 1.012055 0
55
+ H H7 1 0.87865375 0.64012237 0.84488112 1 0 0.273275 0 0.930929 0 0 0.249784 0 1.007562 0 0 0.257911 0 1.001609 0 0 0.293195 0.243963 0 1.011954 0
56
+ H H8 1 0.87864165 0.14010171 0.65512514 1 0 0.273105 0 0.930917 0 0 0.249584 0 1.007514 0 0 0.25771 0 1.001568 0 0 0.293157 0.243769 0 1.0119 0
57
+ H H9 1 0.37865003 0.35988903 0.84487994 1 0 0.273195 0 0.930933 0 0 0.249704 0 1.007557 0 0 0.257832 0 1.001606 0 0 0.293132 0.243886 0 1.011946 0
58
+ H H10 1 0.62135027 0.14010803 0.34487739 1 0 0.273143 0 0.9309 0 0 0.249645 0 1.007475 0 0 0.257769 0 1.00153 0 0 0.293205 0.243827 0 1.011862 0
59
+ H H11 1 0.12135511 0.35988410 0.15511803 1 0 0.273168 0 0.930928 0 0 0.249688 0 1.007548 0 0 0.257814 0 1.001599 0 0 0.293139 0.243869 0 1.011935 0
60
+ C C12 1 0.20313015 0.61741711 0.24381234 1 0 0.156126 0 3.803538 0 0 0.146545 0 4.115629 0 0 0.160364 0 4.128288 0 0 0.111448 0.137176 0 4.10657 0
61
+ C C13 1 0.70315100 0.88257540 0.25619443 1 0 0.156178 0 3.803381 0 0 0.146541 0 4.115561 0 0 0.160362 0 4.128219 0 0 0.111453 0.13719 0 4.106472 0
62
+ C C14 1 0.29685762 0.61742013 0.75619093 1 0 0.155992 0 3.804222 0 0 0.146502 0 4.116126 0 0 0.160318 0 4.128784 0 0 0.111425 0.137147 0 4.107051 0
63
+ C C15 1 0.79685851 0.88257564 0.74381341 1 0 0.155964 0 3.804104 0 0 0.146407 0 4.116114 0 0 0.160219 0 4.128779 0 0 0.111441 0.13704 0 4.107056 0
64
+ C C16 1 0.79686545 0.38259630 0.75619312 1 0 0.156031 0 3.803337 0 0 0.146466 0 4.115437 0 0 0.160287 0 4.128103 0 0 0.111309 0.137108 0 4.106352 0
65
+ C C17 1 0.29686715 0.11742586 0.74380315 1 0 0.156332 0 3.803377 0 0 0.146639 0 4.115612 0 0 0.160459 0 4.128276 0 0 0.111479 0.137284 0 4.10653 0
66
+ C C18 1 0.70312604 0.38261325 0.24380822 1 0 0.155968 0 3.803085 0 0 0.14629 0 4.115374 0 0 0.160107 0 4.128039 0 0 0.111155 0.136942 0 4.106279 0
67
+ C C19 1 0.20313443 0.11742822 0.25619048 1 0 0.156108 0 3.803708 0 0 0.146503 0 4.115803 0 0 0.160315 0 4.128466 0 0 0.111483 0.13714 0 4.106742 0
68
+ C C20 1 0.07275494 0.69463768 0.40786075 1 0 0.178345 0 3.786757 0 0 0.157313 0 4.090964 0 0 0.17647 0 4.101402 0 0 0.121416 0.144423 0 4.083573 0
69
+ C C21 1 0.57275623 0.80537453 0.09213793 1 0 0.178443 0 3.786678 0 0 0.157503 0 4.090859 0 0 0.176665 0 4.101288 0 0 0.121495 0.144604 0 4.083469 0
70
+ C C22 1 0.42725031 0.69462745 0.59214025 1 0 0.178346 0 3.787147 0 0 0.157435 0 4.091344 0 0 0.176592 0 4.101782 0 0 0.121495 0.144538 0 4.083948 0
71
+ C C23 1 0.92724775 0.80538248 0.90785956 1 0 0.178578 0 3.786784 0 0 0.157658 0 4.09099 0 0 0.176822 0 4.101414 0 0 0.121513 0.144768 0 4.083568 0
72
+ C C24 1 0.92725525 0.30536184 0.59214235 1 0 0.178299 0 3.78674 0 0 0.15735 0 4.090842 0 0 0.176502 0 4.101286 0 0 0.121392 0.14446 0 4.083444 0
73
+ C C25 1 0.42724202 0.19462759 0.90785806 1 0 0.178604 0 3.786795 0 0 0.157685 0 4.090983 0 0 0.176848 0 4.101412 0 0 0.121526 0.144789 0 4.083585 0
74
+ C C26 1 0.57273468 0.30536252 0.40786206 1 0 0.178307 0 3.786892 0 0 0.157414 0 4.090976 0 0 0.17656 0 4.101424 0 0 0.121476 0.144522 0 4.083585 0
75
+ C C27 1 0.07275581 0.19462224 0.09213960 1 0 0.178462 0 3.786846 0 0 0.157608 0 4.090949 0 0 0.176772 0 4.101375 0 0 0.121551 0.144708 0 4.083557 0
76
+ S S28 1 0.99085640 0.72243785 0.52982867 1 0 -0.334985 0 2.282505 0 0 -0.324082 0 2.668859 0 0 -0.341302 0 2.664049 0 0 -0.186585 -0.311573 0 2.671868 0
77
+ S S29 1 0.49083451 0.77758131 0.97016334 1 0 -0.334805 0 2.282294 0 0 -0.323872 0 2.668579 0 0 -0.341107 0 2.663794 0 0 -0.18652 -0.311367 0 2.671591 0
78
+ S S30 1 0.50915387 0.72241886 0.47017339 1 0 -0.334798 0 2.282466 0 0 -0.323875 0 2.668764 0 0 -0.341095 0 2.663953 0 0 -0.186534 -0.311366 0 2.671775 0
79
+ S S31 1 0.00917107 0.77758933 0.02982914 1 0 -0.334896 0 2.282437 0 0 -0.323946 0 2.668693 0 0 -0.341183 0 2.663912 0 0 -0.186524 -0.311439 0 2.671698 0
80
+ S S32 1 0.00914848 0.27756079 0.47017601 1 0 -0.334936 0 2.28258 0 0 -0.324053 0 2.668892 0 0 -0.34125 0 2.664042 0 0 -0.186607 -0.311551 0 2.671898 0
81
+ S S33 1 0.50915446 0.22242428 0.02983187 1 0 -0.334864 0 2.28233 0 0 -0.323941 0 2.668619 0 0 -0.341179 0 2.663839 0 0 -0.186549 -0.311436 0 2.671627 0
82
+ S S34 1 0.49085235 0.27756764 0.52982181 1 0 -0.334971 0 2.282818 0 0 -0.324099 0 2.669127 0 0 -0.341305 0 2.664296 0 0 -0.186639 -0.311596 0 2.672135 0
83
+ S S35 1 0.99084177 0.22242234 0.97017001 1 0 -0.334769 0 2.28235 0 0 -0.323897 0 2.668681 0 0 -0.341117 0 2.663866 0 0 -0.186547 -0.311387 0 2.671691 0
84
+ S S36 1 0.11746308 0.55680265 0.36028065 1 0 0.127346 0 2.490486 0 0 0.12648 0 2.830978 0 0 0.125599 0 2.83132 0 0 0.11709 0.126277 0 2.831655 0
85
+ S S37 1 0.61746472 0.94321343 0.13970864 1 0 0.127055 0 2.49041 0 0 0.126205 0 2.830899 0 0 0.125333 0 2.831234 0 0 0.116962 0.126011 0 2.831532 0
86
+ S S38 1 0.38251419 0.55680830 0.63973851 1 0 0.12728 0 2.491107 0 0 0.126372 0 2.831575 0 0 0.125492 0 2.831914 0 0 0.117073 0.126164 0 2.832249 0
87
+ S S39 1 0.88251949 0.94320992 0.86027385 1 0 0.127157 0 2.49084 0 0 0.12627 0 2.83133 0 0 0.125397 0 2.831663 0 0 0.117005 0.12606 0 2.832005 0
88
+ S S40 1 0.88254180 0.44319774 0.63971614 1 0 0.127297 0 2.490526 0 0 0.126416 0 2.830983 0 0 0.125539 0 2.831325 0 0 0.117085 0.126208 0 2.831645 0
89
+ S S41 1 0.38253486 0.05678435 0.86028736 1 0 0.126974 0 2.490282 0 0 0.126159 0 2.830771 0 0 0.125283 0 2.831108 0 0 0.116936 0.125966 0 2.831401 0
90
+ S S42 1 0.61745887 0.44318774 0.36027327 1 0 0.127461 0 2.491148 0 0 0.126588 0 2.831676 0 0 0.125717 0 2.83202 0 0 0.117153 0.126372 0 2.832346 0
91
+ S S43 1 0.11747744 0.05679394 0.13972609 1 0 0.127159 0 2.49079 0 0 0.126283 0 2.831257 0 0 0.12541 0 2.83159 0 0 0.117019 0.126074 0 2.831936 0
92
+ S S44 1 0.28942585 0.53066337 0.14602754 1 0 -0.358913 0 2.255112 0 0 -0.331221 0 2.631318 0 0 -0.34876 0 2.623255 0 0 -0.175833 -0.318562 0 2.636382 0
93
+ S S45 1 0.78943960 0.96935160 0.35398252 1 0 -0.358762 0 2.254613 0 0 -0.331089 0 2.630888 0 0 -0.348632 0 2.622829 0 0 -0.175717 -0.318441 0 2.635948 0
94
+ S S46 1 0.21056283 0.53066175 0.85398027 1 0 -0.358846 0 2.254997 0 0 -0.331193 0 2.6312 0 0 -0.348733 0 2.623135 0 0 -0.175789 -0.31854 0 2.63626 0
95
+ S S47 1 0.71056104 0.96934716 0.64601842 1 0 -0.358893 0 2.254626 0 0 -0.331211 0 2.630799 0 0 -0.348751 0 2.622738 0 0 -0.175816 -0.318557 0 2.635868 0
96
+ S S48 1 0.71057373 0.46934570 0.85397399 1 0 -0.358735 0 2.255175 0 0 -0.331046 0 2.631367 0 0 -0.348587 0 2.623311 0 0 -0.175743 -0.318392 0 2.636418 0
97
+ S S49 1 0.21056926 0.03064358 0.64601742 1 0 -0.358864 0 2.254511 0 0 -0.331153 0 2.630789 0 0 -0.348696 0 2.62273 0 0 -0.175772 -0.318511 0 2.635847 0
98
+ S S50 1 0.78942481 0.46934471 0.14602519 1 0 -0.358693 0 2.255249 0 0 -0.330978 0 2.631525 0 0 -0.348515 0 2.623466 0 0 -0.175706 -0.318325 0 2.636576 0
99
+ S S51 1 0.28943323 0.03064888 0.35398310 1 0 -0.358945 0 2.254452 0 0 -0.331269 0 2.630654 0 0 -0.348807 0 2.622591 0 0 -0.175839 -0.318622 0 2.63572 0
100
+ N N52 1 0.12138088 0.77097344 0.33340247 1 0 -0.167666 0 3.542741 0 0 -0.104223 0 3.77612 0 0 -0.118012 0 3.792639 0 0 -0.267272 -0.095478 0 3.765441 0
101
+ N N53 1 0.62137966 0.72903485 0.16659628 1 0 -0.167667 0 3.542161 0 0 -0.104386 0 3.775665 0 0 -0.11818 0 3.79218 0 0 -0.267196 -0.095621 0 3.76497 0
102
+ N N54 1 0.37862457 0.77096119 0.66659388 1 0 -0.167567 0 3.542885 0 0 -0.104367 0 3.776447 0 0 -0.118159 0 3.792966 0 0 -0.267167 -0.095603 0 3.765753 0
103
+ N N55 1 0.87862278 0.72904223 0.83340349 1 0 -0.168057 0 3.542594 0 0 -0.104887 0 3.776215 0 0 -0.118681 0 3.792721 0 0 -0.267268 -0.096122 0 3.765524 0
104
+ N N56 1 0.87862400 0.22903041 0.66660615 1 0 -0.167562 0 3.542835 0 0 -0.104159 0 3.776207 0 0 -0.117947 0 3.792739 0 0 -0.267216 -0.095408 0 3.765507 0
105
+ N N57 1 0.37862125 0.27096206 0.83340366 1 0 -0.167998 0 3.542762 0 0 -0.104796 0 3.77634 0 0 -0.118591 0 3.792853 0 0 -0.267248 -0.096033 0 3.765647 0
106
+ N N58 1 0.62137634 0.22903137 0.33339107 1 0 -0.167546 0 3.543254 0 0 -0.104239 0 3.776695 0 0 -0.118025 0 3.793234 0 0 -0.267224 -0.095483 0 3.765996 0
107
+ N N59 1 0.12138078 0.27096162 0.16659566 1 0 -0.16788 0 3.542401 0 0 -0.104737 0 3.776005 0 0 -0.118532 0 3.792516 0 0 -0.267257 -0.095972 0 3.765312 0
108
+ N N60 1 0.19466981 0.73166977 0.24244530 1 0 -0.185487 0 2.940791 0 0 -0.170533 0 3.21888 0 0 -0.178428 0 3.23296 0 0 -0.221532 -0.16507 0 3.209459 0
109
+ N N61 1 0.69468306 0.76833743 0.25756224 1 0 -0.185407 0 2.940898 0 0 -0.170388 0 3.219039 0 0 -0.178282 0 3.233117 0 0 -0.221568 -0.164938 0 3.209608 0
110
+ N N62 1 0.30533352 0.73165638 0.75755060 1 0 -0.185428 0 2.941291 0 0 -0.17042 0 3.21944 0 0 -0.17831 0 3.233513 0 0 -0.221673 -0.164971 0 3.210014 0
111
+ N N63 1 0.80532150 0.76835596 0.74244192 1 0 -0.18505 0 2.941252 0 0 -0.169998 0 3.219346 0 0 -0.177888 0 3.233424 0 0 -0.221513 -0.164543 0 3.209921 0
112
+ N N64 1 0.80532446 0.26832019 0.75755622 1 0 -0.185514 0 2.940514 0 0 -0.170557 0 3.218607 0 0 -0.178459 0 3.232694 0 0 -0.221477 -0.165097 0 3.20917 0
113
+ N N65 1 0.30533376 0.23165775 0.74243296 1 0 -0.185274 0 2.941033 0 0 -0.170205 0 3.219187 0 0 -0.178102 0 3.233267 0 0 -0.221497 -0.164756 0 3.209758 0
114
+ N N66 1 0.69466340 0.26831969 0.24245329 1 0 -0.185673 0 2.940424 0 0 -0.170641 0 3.218584 0 0 -0.178543 0 3.232677 0 0 -0.221528 -0.165185 0 3.209146 0
115
+ N N67 1 0.19467410 0.23164963 0.25755960 1 0 -0.185082 0 2.941066 0 0 -0.170021 0 3.219183 0 0 -0.177912 0 3.233261 0 0 -0.221488 -0.164569 0 3.209758 0
qmof_database/relaxed_structures/qmof-0f7c4eb.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH10C12N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.45829076
5
+ _cell_length_b 9.95919934
6
+ _cell_length_c 10.26367825
7
+ _cell_angle_alpha 108.90699422
8
+ _cell_angle_beta 90.00037514
9
+ _cell_angle_gamma 89.99990941
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH10C12N4O7
12
+ _chemical_formula_sum 'Cd2 H20 C24 N8 O14'
13
+ _cell_volume 721.23854901
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 0.58557882 0.68498672 0.07891021 1 0 1.144862 0 1.63545 0 0 0.940849 0 2.084474 0 0 1.000103 0 2.029638 0 0 0.784894 0.899004 0 2.121658 0
49
+ Cd Cd1 1 0.08557705 0.31501406 0.92108982 1 0 1.14477 0 1.635507 0 0 0.940728 0 2.084524 0 0 0.999949 0 2.029728 0 0 0.784875 0.898888 0 2.121705 0
50
+ H H2 1 0.55405421 0.03754647 0.22863449 1 0 0.076591 0 0.945895 0 0 0.082337 0 1.01672 0 0 0.085116 0 1.013662 0 0 0.113918 0.080346 0 1.018797 0
51
+ H H3 1 0.05404968 0.96245744 0.77136934 1 0 0.07659 0 0.945888 0 0 0.082335 0 1.016725 0 0 0.085118 0 1.013658 0 0 0.113893 0.080341 0 1.0188 0
52
+ H H4 1 0.59274057 0.13075700 0.66899398 1 0 0.114585 0 0.959734 0 0 0.121604 0 1.026304 0 0 0.124873 0 1.023245 0 0 0.107532 0.118995 0 1.028814 0
53
+ H H5 1 0.09274298 0.86924060 0.33100504 1 0 0.114604 0 0.959703 0 0 0.121622 0 1.026283 0 0 0.1249 0 1.023213 0 0 0.107528 0.119013 0 1.028795 0
54
+ H H6 1 0.55192995 0.21556717 0.46705457 1 0 0.103775 0 0.961901 0 0 0.113268 0 1.023868 0 0 0.115573 0 1.024699 0 0 0.106948 0.112047 0 1.022585 0
55
+ H H7 1 0.05192766 0.78443565 0.53295084 1 0 0.103804 0 0.961859 0 0 0.113285 0 1.023831 0 0 0.115593 0 1.024663 0 0 0.106947 0.112065 0 1.022551 0
56
+ H H8 1 0.76005588 0.27127509 0.29482925 1 0 0.103647 0 0.952206 0 0 0.114248 0 1.011226 0 0 0.11686 0 1.011469 0 0 0.107383 0.112892 0 1.010269 0
57
+ H H9 1 0.26005394 0.72872371 0.70516705 1 0 0.103711 0 0.952279 0 0 0.114366 0 1.011231 0 0 0.116977 0 1.011475 0 0 0.107403 0.113004 0 1.010281 0
58
+ H H10 1 0.70482618 0.67217981 0.71200373 1 0 0.111282 0 0.964864 0 0 0.117809 0 1.030815 0 0 0.120794 0 1.029762 0 0 0.103472 0.115724 0 1.031446 0
59
+ H H11 1 0.20481865 0.32782104 0.28799592 1 0 0.111286 0 0.964839 0 0 0.117824 0 1.030775 0 0 0.120808 0 1.029726 0 0 0.103493 0.115743 0 1.031408 0
60
+ H H12 1 0.64606465 0.92734065 0.75810953 1 0 0.107766 0 0.962929 0 0 0.114376 0 1.029021 0 0 0.117607 0 1.027415 0 0 0.103434 0.112087 0 1.029746 0
61
+ H H13 1 0.14606263 0.07265799 0.24189301 1 0 0.107742 0 0.962779 0 0 0.114381 0 1.028857 0 0 0.11762 0 1.027238 0 0 0.103417 0.112094 0 1.029585 0
62
+ H H14 1 0.69327958 0.37738893 0.11080180 1 0 0.083444 0 0.96163 0 0 0.090448 0 1.029064 0 0 0.09203 0 1.027726 0 0 0.115402 0.089237 0 1.029996 0
63
+ H H15 1 0.19328892 0.62261513 0.88919689 1 0 0.083464 0 0.961578 0 0 0.090419 0 1.029076 0 0 0.091998 0 1.027727 0 0 0.115402 0.089208 0 1.03001 0
64
+ H H16 1 0.75253634 0.42975993 0.54331565 1 0 0.10868 0 0.970381 0 0 0.116523 0 1.035463 0 0 0.120161 0 1.032307 0 0 0.106747 0.114029 0 1.037471 0
65
+ H H17 1 0.25252579 0.57023991 0.45668194 1 0 0.108709 0 0.97039 0 0 0.116527 0 1.035494 0 0 0.120174 0 1.032327 0 0 0.106699 0.114005 0 1.037538 0
66
+ H H18 1 0.46498671 0.92266461 0.99459355 1 0 0.417785 0 0.884744 0 0 0.383385 0 0.955073 0 0 0.39459 0 0.938555 0 0 0.289356 0.375513 0 0.966593 0
67
+ H H19 1 0.96498780 0.07733529 0.00540799 1 0 0.417763 0 0.884774 0 0 0.383368 0 0.955098 0 0 0.394587 0 0.938556 0 0 0.289348 0.375495 0 0.966619 0
68
+ H H20 1 0.27891293 0.86179300 0.02204678 1 0 0.416683 0 0.887099 0 0 0.38037 0 0.960184 0 0 0.392072 0 0.942877 0 0 0.287933 0.372022 0 0.972524 0
69
+ H H21 1 0.77891330 0.13820574 0.97795447 1 0 0.416643 0 0.88717 0 0 0.380319 0 0.960273 0 0 0.392001 0 0.942997 0 0 0.287894 0.371971 0 0.972613 0
70
+ C C22 1 0.57540137 0.00452421 0.31907634 1 0 0.139986 0 3.712746 0 0 0.10832 0 3.967886 0 0 0.116424 0 3.985711 0 0 0.051614 0.102915 0 3.955061 0
71
+ C C23 1 0.07539460 0.99547972 0.68092662 1 0 0.140019 0 3.712583 0 0 0.108328 0 3.967723 0 0 0.116432 0 3.985549 0 0 0.051643 0.102927 0 3.954891 0
72
+ C C24 1 0.59554243 0.05644737 0.56416309 1 0 -0.027827 0 3.642375 0 0 -0.054544 0 3.891094 0 0 -0.051841 0 3.908144 0 0 -0.060969 -0.0557 0 3.879521 0
73
+ C C25 1 0.09554160 0.94355334 0.43584184 1 0 -0.027896 0 3.642629 0 0 -0.054613 0 3.891339 0 0 -0.051914 0 3.908394 0 0 -0.060978 -0.05577 0 3.879772 0
74
+ C C26 1 0.69184638 0.61767649 0.48892096 1 0 0.025984 0 3.782435 0 0 0.042528 0 4.012972 0 0 0.03957 0 4.03768 0 0 -0.000515 0.044648 0 3.996064 0
75
+ C C27 1 0.19183807 0.38232333 0.51107634 1 0 0.02617 0 3.782406 0 0 0.04275 0 4.012887 0 0 0.039794 0 4.037597 0 0 -0.000497 0.04487 0 3.995973 0
76
+ C C28 1 0.57358510 0.10361057 0.45252994 1 0 -0.116425 0 3.736268 0 0 -0.130297 0 3.991348 0 0 -0.136923 0 4.013189 0 0 -0.085065 -0.12621 0 3.975822 0
77
+ C C29 1 0.07358136 0.89639135 0.54746456 1 0 -0.116456 0 3.736346 0 0 -0.130304 0 3.991422 0 0 -0.136936 0 4.01327 0 0 -0.085062 -0.126219 0 3.975898 0
78
+ C C30 1 0.66036273 0.66844759 0.37643842 1 0 0.13917 0 3.737798 0 0 0.132378 0 3.972248 0 0 0.137319 0 3.994211 0 0 0.119868 0.129712 0 3.956909 0
79
+ C C31 1 0.16036092 0.33154689 0.62355795 1 0 0.139042 0 3.737655 0 0 0.132239 0 3.972176 0 0 0.137178 0 3.994139 0 0 0.119802 0.129576 0 3.956831 0
80
+ C C32 1 0.72900185 0.38391959 0.32314601 1 0 -0.108493 0 3.723179 0 0 -0.121972 0 3.977264 0 0 -0.128809 0 3.99795 0 0 -0.082056 -0.117954 0 3.963076 0
81
+ C C33 1 0.22900258 0.61608655 0.67685742 1 0 -0.108593 0 3.722957 0 0 -0.122123 0 3.977023 0 0 -0.128959 0 3.997708 0 0 -0.082073 -0.118097 0 3.962833 0
82
+ C C34 1 0.62317909 0.91042770 0.54185412 1 0 0.022272 0 3.795059 0 0 0.039743 0 4.023877 0 0 0.03706 0 4.049352 0 0 -0.002656 0.040747 0 4.00713 0
83
+ C C35 1 0.12317631 0.08957415 0.45814741 1 0 0.022298 0 3.795043 0 0 0.039801 0 4.023885 0 0 0.03712 0 4.049362 0 0 -0.002663 0.040803 0 4.007139 0
84
+ C C36 1 0.68522876 0.71387714 0.62709329 1 0 -0.095611 0 3.732538 0 0 -0.117079 0 3.985167 0 0 -0.119915 0 4.008154 0 0 -0.083637 -0.116371 0 3.970567 0
85
+ C C37 1 0.18521942 0.28611415 0.37290313 1 0 -0.095609 0 3.732775 0 0 -0.117088 0 3.985392 0 0 -0.119926 0 4.00838 0 0 -0.083607 -0.116385 0 3.970797 0
86
+ C C38 1 0.62679870 0.81802771 0.40329000 1 0 0.141417 0 3.741794 0 0 0.134075 0 3.977883 0 0 0.138554 0 4.000227 0 0 0.119083 0.130868 0 3.962657 0
87
+ C C39 1 0.12679563 0.18197840 0.59671196 1 0 0.141437 0 3.741907 0 0 0.133991 0 3.978142 0 0 0.138468 0 4.000485 0 0 0.119074 0.130787 0 3.96291 0
88
+ C C40 1 0.65100104 0.85475660 0.65259792 1 0 -0.102551 0 3.740143 0 0 -0.121648 0 3.98994 0 0 -0.125742 0 4.013267 0 0 -0.085522 -0.118966 0 3.974616 0
89
+ C C41 1 0.15099580 0.14524736 0.34740638 1 0 -0.102605 0 3.74042 0 0 -0.121735 0 3.990236 0 0 -0.125829 0 4.013563 0 0 -0.085583 -0.119053 0 3.974916 0
90
+ C C42 1 0.69299307 0.44267227 0.21864505 1 0 0.168585 0 3.675669 0 0 0.13361 0 3.931715 0 0 0.143171 0 3.948058 0 0 0.056761 0.127114 0 3.921285 0
91
+ C C43 1 0.19299487 0.55732015 0.78134788 1 0 0.168477 0 3.676088 0 0 0.133534 0 3.932157 0 0 0.143106 0 3.948486 0 0 0.056702 0.127037 0 3.921726 0
92
+ C C44 1 0.72758918 0.47127033 0.45864816 1 0 -0.04732 0 3.673935 0 0 -0.072595 0 3.922161 0 0 -0.070184 0 3.939878 0 0 -0.063683 -0.073933 0 3.909301 0
93
+ C C45 1 0.22758485 0.52872424 0.54134467 1 0 -0.047475 0 3.673767 0 0 -0.072721 0 3.921968 0 0 -0.070319 0 3.939684 0 0 -0.063671 -0.074041 0 3.909128 0
94
+ N N46 1 0.22308745 0.55356009 0.16608419 1 0 0.696295 0 4.127148 0 0 0.719518 0 4.427377 0 0 0.749346 0 4.432884 0 0 0.098669 0.699607 0 4.422884 0
95
+ N N47 1 0.72308451 0.44643650 0.83391610 1 0 0.696324 0 4.126962 0 0 0.719532 0 4.427215 0 0 0.749358 0 4.432726 0 0 0.098685 0.69962 0 4.422723 0
96
+ N N48 1 0.60065008 0.86633696 0.29548927 1 0 -0.368257 0 3.277894 0 0 -0.298157 0 3.541599 0 0 -0.31918 0 3.562073 0 0 -0.324967 -0.283382 0 3.526861 0
97
+ N N49 1 0.10064675 0.13366705 0.70450896 1 0 -0.368202 0 3.277999 0 0 -0.298045 0 3.541727 0 0 -0.319067 0 3.562209 0 0 -0.32491 -0.283269 0 3.526981 0
98
+ N N50 1 0.66032201 0.58006178 0.24451237 1 0 -0.358825 0 3.285103 0 0 -0.286511 0 3.548339 0 0 -0.307994 0 3.567871 0 0 -0.324866 -0.272558 0 3.535151 0
99
+ N N51 1 0.16032119 0.41994539 0.75549108 1 0 -0.358605 0 3.285173 0 0 -0.286272 0 3.548367 0 0 -0.307752 0 3.567899 0 0 -0.324736 -0.272319 0 3.535176 0
100
+ N N52 1 0.93797558 0.83239019 0.04096679 1 0 0.686711 0 4.147284 0 0 0.713966 0 4.442667 0 0 0.742295 0 4.449486 0 0 0.100824 0.695176 0 4.437095 0
101
+ N N53 1 0.43797448 0.16760864 0.95903427 1 0 0.686789 0 4.147172 0 0 0.714038 0 4.442565 0 0 0.742049 0 4.449547 0 0 0.10082 0.695246 0 4.436994 0
102
+ O O54 1 0.09544164 0.46519028 0.15609597 1 0 -0.455372 0 1.810941 0 0 -0.422313 0 2.037066 0 0 -0.44289 0 2.030704 0 0 -0.180481 -0.407682 0 2.040798 0
103
+ O O55 1 0.59543323 0.53480624 0.84390369 1 0 -0.455444 0 1.810883 0 0 -0.422426 0 2.037055 0 0 -0.443009 0 2.030692 0 0 -0.180531 -0.407784 0 2.040772 0
104
+ O O56 1 0.25898482 0.64588149 0.27775767 1 0 -0.411065 0 1.79356 0 0 -0.405129 0 2.00987 0 0 -0.417055 0 2.0044 0 0 -0.15516 -0.396836 0 2.013436 0
105
+ O O57 1 0.75898241 0.35411615 0.72224507 1 0 -0.411055 0 1.793527 0 0 -0.405089 0 2.009821 0 0 -0.41701 0 2.00435 0 0 -0.15511 -0.396808 0 2.013397 0
106
+ O O58 1 0.31377397 0.54232411 0.05664991 1 0 -0.507776 0 1.867671 0 0 -0.480534 0 2.12215 0 0 -0.502774 0 2.114786 0 0 -0.194271 -0.464944 0 2.126478 0
107
+ O O59 1 0.81377467 0.45767783 0.94335255 1 0 -0.507766 0 1.867566 0 0 -0.480512 0 2.122071 0 0 -0.502753 0 2.114713 0 0 -0.194287 -0.464922 0 2.126399 0
108
+ O O60 1 0.40574402 0.83516457 0.99843171 1 0 -0.830823 0 1.879848 0 0 -0.768233 0 2.082052 0 0 -0.790138 0 2.04688 0 0 -0.59509 -0.752801 0 2.106246 0
109
+ O O61 1 0.90574355 0.16483529 0.00157051 1 0 -0.830754 0 1.879912 0 0 -0.768153 0 2.082107 0 0 -0.790061 0 2.046955 0 0 -0.595031 -0.752721 0 2.106303 0
110
+ O O62 1 0.78348200 0.82859926 0.98713878 1 0 -0.461765 0 1.804934 0 0 -0.4323 0 2.030684 0 0 -0.451656 0 2.023951 0 0 -0.185725 -0.418587 0 2.034272 0
111
+ O O63 1 0.28348171 0.17139631 0.01286049 1 0 -0.461776 0 1.804816 0 0 -0.432319 0 2.030551 0 0 -0.451552 0 2.02387 0 0 -0.185731 -0.418607 0 2.034141 0
112
+ O O64 1 0.05646510 0.91538133 0.01747546 1 0 -0.496878 0 1.836764 0 0 -0.469089 0 2.050267 0 0 -0.486492 0 2.040536 0 0 -0.183322 -0.456964 0 2.056612 0
113
+ O O65 1 0.55646563 0.08461623 0.98252533 1 0 -0.496932 0 1.836739 0 0 -0.469106 0 2.050212 0 0 -0.486378 0 2.040514 0 0 -0.183348 -0.456977 0 2.056546 0
114
+ O O66 1 0.97417732 0.75782254 0.11460478 1 0 -0.420498 0 1.780002 0 0 -0.418914 0 2.004141 0 0 -0.431905 0 1.998661 0 0 -0.165843 -0.409748 0 2.007388 0
115
+ O O67 1 0.47417405 0.24217733 0.88539971 1 0 -0.420508 0 1.780074 0 0 -0.418923 0 2.004208 0 0 -0.431781 0 1.998769 0 0 -0.165817 -0.40977 0 2.00748 0
qmof_database/relaxed_structures/qmof-13c8eba.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH13C15N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.97985030
5
+ _cell_length_b 10.22535634
6
+ _cell_length_c 12.47270583
7
+ _cell_angle_alpha 71.98663904
8
+ _cell_angle_beta 75.35767137
9
+ _cell_angle_gamma 65.10401622
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH13C15N2O7
12
+ _chemical_formula_sum 'Cd2 H26 C30 N4 O14'
13
+ _cell_volume 868.99699462
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 0.73583160 0.84970902 0.48297664 1 0 1.176174 0 1.61884 0 0 0.982298 0 2.063875 0 0 1.04059 0 2.008934 0 0 0.778089 0.937628 0 2.104113 0
49
+ Cd Cd1 1 0.26416357 0.15029155 0.51702817 1 0 1.176203 0 1.618774 0 0 0.98232 0 2.063788 0 0 1.040613 0 2.008849 0 0 0.778121 0.937644 0 2.104019 0
50
+ H H2 1 0.68005518 0.36481770 0.49238519 1 0 0.092896 0 0.982535 0 0 0.104572 0 1.043407 0 0 0.107437 0 1.041323 0 0 0.111717 0.102465 0 1.045289 0
51
+ H H3 1 0.31997481 0.63516938 0.50761815 1 0 0.092816 0 0.982511 0 0 0.104518 0 1.043341 0 0 0.107384 0 1.041257 0 0 0.111724 0.102412 0 1.045219 0
52
+ H H4 1 0.46395480 0.51093593 0.91211201 1 0 0.103879 0 0.977612 0 0 0.118936 0 1.046864 0 0 0.120739 0 1.046348 0 0 0.088123 0.117825 0 1.046974 0
53
+ H H5 1 0.53606327 0.48906530 0.08788295 1 0 0.103927 0 0.97754 0 0 0.118986 0 1.046795 0 0 0.12079 0 1.04628 0 0 0.088147 0.117875 0 1.046902 0
54
+ H H6 1 0.41484848 0.64968859 0.78336377 1 0 0.131644 0 0.943227 0 0 0.152414 0 1.003262 0 0 0.154724 0 1.001767 0 0 0.09961 0.150843 0 1.004359 0
55
+ H H7 1 0.58516758 0.35031152 0.21663582 1 0 0.131734 0 0.943168 0 0 0.15248 0 1.003223 0 0 0.15479 0 1.001731 0 0 0.099656 0.150919 0 1.004311 0
56
+ H H8 1 0.64142793 0.56664818 0.81662819 1 0 0.134494 0 0.915617 0 0 0.15828 0 0.968199 0 0 0.160739 0 0.966505 0 0 0.102955 0.156441 0 0.969961 0
57
+ H H9 1 0.35858544 0.43335548 0.18336865 1 0 0.134543 0 0.915657 0 0 0.158333 0 0.968225 0 0 0.160793 0 0.966526 0 0 0.103005 0.156491 0 0.969994 0
58
+ H H10 1 0.59368849 0.00874981 0.91470581 1 0 0.103493 0 0.971566 0 0 0.119438 0 1.042215 0 0 0.120899 0 1.042591 0 0 0.087438 0.11852 0 1.041739 0
59
+ H H11 1 0.40629399 0.99126045 0.08529661 1 0 0.103427 0 0.971651 0 0 0.119358 0 1.042346 0 0 0.120817 0 1.04272 0 0 0.087375 0.118441 0 1.041865 0
60
+ H H12 1 0.65837217 0.94286559 0.78868998 1 0 0.136559 0 0.930005 0 0 0.159859 0 0.982243 0 0 0.162637 0 0.98002 0 0 0.100869 0.157664 0 0.984635 0
61
+ H H13 1 0.34159632 0.05714366 0.21131436 1 0 0.136654 0 0.930009 0 0 0.159944 0 0.982251 0 0 0.162716 0 0.980047 0 0 0.10087 0.157752 0 0.98464 0
62
+ H H14 1 0.42135889 0.03001764 0.83774274 1 0 0.119974 0 0.962342 0 0 0.13701 0 1.031755 0 0 0.138227 0 1.032994 0 0 0.091987 0.13631 0 1.030835 0
63
+ H H15 1 0.57861333 0.97000718 0.16226134 1 0 0.119913 0 0.962301 0 0 0.137026 0 1.031634 0 0 0.138242 0 1.032873 0 0 0.092007 0.136325 0 1.030721 0
64
+ H H16 1 0.92075706 0.68789964 0.27767068 1 0 0.097756 0 0.918068 0 0 0.108455 0 0.974694 0 0 0.111128 0 0.972561 0 0 0.125298 0.106423 0 0.976369 0
65
+ H H17 1 0.07918477 0.31209184 0.72233209 1 0 0.097675 0 0.918273 0 0 0.108386 0 0.974866 0 0 0.11106 0 0.972731 0 0 0.125275 0.106354 0 0.976534 0
66
+ H H18 1 0.02052492 0.74886974 0.06975159 1 0 0.114184 0 0.94407 0 0 0.127246 0 0.997282 0 0 0.130461 0 0.995759 0 0 0.115382 0.124887 0 0.998613 0
67
+ H H19 1 0.97938829 0.25113180 0.93024753 1 0 0.114185 0 0.944145 0 0 0.1273 0 0.997293 0 0 0.13051 0 0.995765 0 0 0.115403 0.12494 0 0.998626 0
68
+ H H20 1 0.91145586 0.19054582 0.09803336 1 0 0.111128 0 0.941019 0 0 0.125124 0 0.991518 0 0 0.128035 0 0.990766 0 0 0.116804 0.123023 0 0.992242 0
69
+ H H21 1 0.08858520 0.80943014 0.90198262 1 0 0.111173 0 0.941193 0 0 0.12518 0 0.991633 0 0 0.128088 0 0.990885 0 0 0.116755 0.123076 0 0.992357 0
70
+ H H22 1 0.81805980 0.10880465 0.30504762 1 0 0.099098 0 0.952748 0 0 0.107388 0 1.013232 0 0 0.110401 0 1.010387 0 0 0.123291 0.105186 0 1.015308 0
71
+ H H23 1 0.18199657 0.89115812 0.69497271 1 0 0.099072 0 0.952835 0 0 0.107374 0 1.01326 0 0 0.110386 0 1.010418 0 0 0.123319 0.105171 0 1.015337 0
72
+ H H24 1 0.06813495 0.62663889 0.55813535 1 0 0.423703 0 0.87056 0 0 0.392185 0 0.938225 0 0 0.403561 0 0.921591 0 0 0.284604 0.383823 0 0.950435 0
73
+ H H25 1 0.93187347 0.37336663 0.44185392 1 0 0.423618 0 0.870643 0 0 0.392116 0 0.938316 0 0 0.403492 0 0.921682 0 0 0.284585 0.383754 0 0.95053 0
74
+ H H26 1 0.07132148 0.78512576 0.55283903 1 0 0.420117 0 0.883813 0 0 0.386657 0 0.952311 0 0 0.398068 0 0.935722 0 0 0.283327 0.378395 0 0.964308 0
75
+ H H27 1 0.92868039 0.21488682 0.44714736 1 0 0.420113 0 0.883804 0 0 0.386649 0 0.952312 0 0 0.39806 0 0.935722 0 0 0.283292 0.378387 0 0.964309 0
76
+ C C28 1 0.67148690 0.10009618 0.57006614 1 0 0.659989 0 3.898129 0 0 0.606634 0 4.18938 0 0 0.641323 0 4.183438 0 0 0.205645 0.582908 0 4.192529 0
77
+ C C29 1 0.32851160 0.89990875 0.42993064 1 0 0.660097 0 3.898069 0 0 0.606737 0 4.189321 0 0 0.641423 0 4.183379 0 0 0.20567 0.583008 0 4.192478 0
78
+ C C30 1 0.62388976 0.20820143 0.64117201 1 0 -0.110944 0 3.728379 0 0 -0.09536 0 3.973348 0 0 -0.105636 0 3.994475 0 0 -0.018622 -0.088697 0 3.959445 0
79
+ C C31 1 0.37612201 0.79179922 0.35882420 1 0 -0.111149 0 3.728628 0 0 -0.095586 0 3.9736 0 0 -0.105869 0 3.994724 0 0 -0.018647 -0.08892 0 3.959703 0
80
+ C C32 1 0.64444323 0.34202679 0.58437428 1 0 -0.06512 0 3.784122 0 0 -0.107423 0 4.041684 0 0 -0.103048 0 4.060334 0 0 -0.0793 -0.111296 0 4.030813 0
81
+ C C33 1 0.35558059 0.65796958 0.41562319 1 0 -0.064943 0 3.783979 0 0 -0.107273 0 4.041563 0 0 -0.10291 0 4.060242 0 0 -0.079308 -0.111135 0 4.030678 0
82
+ C C34 1 0.62073270 0.44907690 0.63931662 1 0 -0.110817 0 3.70969 0 0 -0.093645 0 3.95095 0 0 -0.103977 0 3.972311 0 0 -0.017551 -0.086989 0 3.937224 0
83
+ C C35 1 0.37928720 0.55092303 0.36067992 1 0 -0.110867 0 3.709537 0 0 -0.093578 0 3.950836 0 0 -0.103918 0 3.972189 0 0 -0.017458 -0.086929 0 3.937114 0
84
+ C C36 1 0.55691830 0.42927931 0.75758741 1 0 0.133618 0 3.68605 0 0 0.137759 0 3.935777 0 0 0.144075 0 3.956368 0 0 0.011633 0.134849 0 3.920728 0
85
+ C C37 1 0.44308628 0.57072305 0.24240809 1 0 0.133718 0 3.685756 0 0 0.137624 0 3.935799 0 0 0.143966 0 3.956345 0 0 0.011589 0.134718 0 3.920753 0
86
+ C C38 1 0.53233029 0.29476226 0.81126171 1 0 -0.061856 0 3.643909 0 0 -0.073095 0 3.901087 0 0 -0.077997 0 3.920711 0 0 0.068304 -0.070227 0 3.887169 0
87
+ C C39 1 0.46767689 0.70524406 0.18873481 1 0 -0.061791 0 3.643568 0 0 -0.073005 0 3.900812 0 0 -0.077917 0 3.920424 0 0 0.068307 -0.070138 0 3.886899 0
88
+ C C40 1 0.56882175 0.17943574 0.75970993 1 0 0.131173 0 3.694591 0 0 0.133779 0 3.947728 0 0 0.14017 0 3.968254 0 0 0.008438 0.130944 0 3.932629 0
89
+ C C41 1 0.43117453 0.82056492 0.24029146 1 0 0.1311 0 3.69458 0 0 0.133817 0 3.947597 0 0 0.140222 0 3.968099 0 0 0.008414 0.130979 0 3.932505 0
90
+ C C42 1 0.67339140 0.57738272 0.56647094 1 0 0.641395 0 3.929369 0 0 0.592574 0 4.219426 0 0 0.626257 0 4.215588 0 0 0.196677 0.569569 0 4.221157 0
91
+ C C43 1 0.32662177 0.42261778 0.43352587 1 0 0.641452 0 3.929236 0 0 0.59259 0 4.219327 0 0 0.626271 0 4.215492 0 0 0.196712 0.569589 0 4.221053 0
92
+ C C44 1 0.51646592 0.54370601 0.82209199 1 0 -0.341721 0 3.729057 0 0 -0.428599 0 3.978453 0 0 -0.430714 0 3.98429 0 0 -0.245477 -0.427024 0 3.973892 0
93
+ C C45 1 0.48354952 0.45629538 0.17790420 1 0 -0.341929 0 3.729077 0 0 -0.428738 0 3.9786 0 0 -0.430862 0 3.984427 0 0 -0.245567 -0.427162 0 3.974031 0
94
+ C C46 1 0.56011482 0.03299589 0.82899874 1 0 -0.345366 0 3.727402 0 0 -0.433406 0 3.98072 0 0 -0.435928 0 3.987131 0 0 -0.249324 -0.431588 0 3.975826 0
95
+ C C47 1 0.43986207 0.96701909 0.17100357 1 0 -0.345333 0 3.727244 0 0 -0.433497 0 3.9806 0 0 -0.436017 0 3.986995 0 0 -0.249275 -0.431676 0 3.975709 0
96
+ C C48 1 0.92281545 0.79765448 0.23363925 1 0 0.130226 0 3.701726 0 0 0.098291 0 3.958188 0 0 0.104921 0 3.97784 0 0 0.053647 0.09394 0 3.944623 0
97
+ C C49 1 0.07716078 0.20233206 0.76636095 1 0 0.130453 0 3.70213 0 0 0.098527 0 3.958545 0 0 0.105157 0 3.978195 0 0 0.053718 0.094175 0 3.944974 0
98
+ C C50 1 0.97807476 0.83381785 0.11683545 1 0 -0.14309 0 3.687195 0 0 -0.167519 0 3.945473 0 0 -0.17414 0 3.965283 0 0 -0.073491 -0.163375 0 3.932411 0
99
+ C C51 1 0.02187142 0.16618636 0.88315958 1 0 -0.143101 0 3.687374 0 0 -0.167613 0 3.945641 0 0 -0.174224 0 3.965444 0 0 -0.073497 -0.16347 0 3.93258 0
100
+ C C52 1 0.97429484 0.97754173 0.06245477 1 0 0.0991 0 3.725289 0 0 0.106876 0 3.965238 0 0 0.111193 0 3.985743 0 0 0.018909 0.104091 0 3.951363 0
101
+ C C53 1 0.02568764 0.02245364 0.93754868 1 0 0.099157 0 3.725316 0 0 0.107031 0 3.965184 0 0 0.111349 0 3.985686 0 0 0.018965 0.10424 0 3.951312 0
102
+ C C54 1 0.91772974 0.07728885 0.13250148 1 0 -0.128558 0 3.675897 0 0 -0.146995 0 3.921919 0 0 -0.153957 0 3.942368 0 0 -0.069136 -0.142616 0 3.908333 0
103
+ C C55 1 0.08229237 0.92268874 0.86751430 1 0 -0.128793 0 3.676196 0 0 -0.147271 0 3.922161 0 0 -0.154235 0 3.942607 0 0 -0.069207 -0.142887 0 3.908567 0
104
+ C C56 1 0.86452310 0.03357575 0.24857933 1 0 0.138436 0 3.682025 0 0 0.107793 0 3.929841 0 0 0.114937 0 3.948246 0 0 0.054937 0.103122 0 3.917106 0
105
+ C C57 1 0.13549578 0.96639916 0.75143202 1 0 0.138449 0 3.682297 0 0 0.107847 0 3.930032 0 0 0.114993 0 3.94844 0 0 0.054916 0.103172 0 3.917294 0
106
+ N N58 1 0.46265358 0.27014393 0.93462494 1 0 0.523745 0 3.902353 0 0 0.548152 0 4.210088 0 0 0.569305 0 4.217485 0 0 0.056709 0.533688 0 4.205399 0
107
+ N N59 1 0.53734510 0.72987162 0.06537096 1 0 0.523916 0 3.902374 0 0 0.548382 0 4.210007 0 0 0.569536 0 4.217403 0 0 0.056783 0.533916 0 4.205319 0
108
+ N N60 1 0.86533804 0.89626191 0.29863468 1 0 -0.337642 0 3.289555 0 0 -0.253566 0 3.559727 0 0 -0.275461 0 3.579161 0 0 -0.327554 -0.237957 0 3.545367 0
109
+ N N61 1 0.13466897 0.10371635 0.70137239 1 0 -0.337636 0 3.289869 0 0 -0.253585 0 3.560027 0 0 -0.275481 0 3.579461 0 0 -0.327528 -0.237975 0 3.545661 0
110
+ O O62 1 0.80255563 0.09461428 0.48778979 1 0 -0.615217 0 1.984139 0 0 -0.557014 0 2.210617 0 0 -0.583581 0 2.201932 0 0 -0.301133 -0.537586 0 2.215415 0
111
+ O O63 1 0.19742990 0.90540055 0.51220058 1 0 -0.615215 0 1.984041 0 0 -0.557039 0 2.210542 0 0 -0.5836 0 2.201856 0 0 -0.301123 -0.537601 0 2.215322 0
112
+ O O64 1 0.99263712 0.72372987 0.57880396 1 0 -0.829175 0 1.84744 0 0 -0.764716 0 2.027248 0 0 -0.78708 0 1.991648 0 0 -0.592683 -0.749099 0 2.053203 0
113
+ O O65 1 0.00737364 0.27627315 0.42118867 1 0 -0.829051 0 1.847511 0 0 -0.764605 0 2.0273 0 0 -0.786972 0 1.991705 0 0 -0.592592 -0.748988 0 2.053252 0
114
+ O O66 1 0.57583064 0.01681220 0.59555728 1 0 -0.667378 0 2.033848 0 0 -0.586131 0 2.28746 0 0 -0.618058 0 2.276141 0 0 -0.329411 -0.563268 0 2.296492 0
115
+ O O67 1 0.42416720 0.98318817 0.40444710 1 0 -0.667419 0 2.033943 0 0 -0.586124 0 2.28751 0 0 -0.618051 0 2.276199 0 0 -0.329453 -0.563261 0 2.296546 0
116
+ O O68 1 0.79071566 0.55890674 0.47700334 1 0 -0.645786 0 1.924666 0 0 -0.591911 0 2.147914 0 0 -0.618749 0 2.139848 0 0 -0.323827 -0.571976 0 2.152164 0
117
+ O O69 1 0.20929254 0.44109641 0.52299133 1 0 -0.645764 0 1.924602 0 0 -0.591868 0 2.147841 0 0 -0.618731 0 2.139826 0 0 -0.323813 -0.571937 0 2.15209 0
118
+ O O70 1 0.59616613 0.69933996 0.59900386 1 0 -0.623164 0 2.006481 0 0 -0.548709 0 2.245098 0 0 -0.580052 0 2.23751 0 0 -0.323622 -0.526202 0 2.251002 0
119
+ O O71 1 0.40383529 0.30065712 0.40099663 1 0 -0.623233 0 2.006306 0 0 -0.548746 0 2.244926 0 0 -0.580088 0 2.237338 0 0 -0.323678 -0.526239 0 2.250832 0
120
+ O O72 1 0.29842010 0.27905219 0.96363565 1 0 -0.34849 0 1.698471 0 0 -0.334837 0 1.891535 0 0 -0.347691 0 1.888859 0 0 -0.123209 -0.325972 0 1.893672 0
121
+ O O73 1 0.70158761 0.72094625 0.03636902 1 0 -0.348498 0 1.698423 0 0 -0.334862 0 1.891471 0 0 -0.347718 0 1.888792 0 0 -0.123193 -0.325999 0 1.893609 0
122
+ O O74 1 0.57115209 0.24230505 0.00146915 1 0 -0.348472 0 1.75005 0 0 -0.328839 0 1.95784 0 0 -0.343782 0 1.957416 0 0 -0.110113 -0.318723 0 1.958582 0
123
+ O O75 1 0.42884260 0.75773233 0.99852079 1 0 -0.348656 0 1.750225 0 0 -0.329093 0 1.958076 0 0 -0.344039 0 1.957657 0 0 -0.110213 -0.31897 0 1.95881 0
qmof_database/relaxed_structures/qmof-14872a0.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C6S3(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.02171852
5
+ _cell_length_b 9.37619667
6
+ _cell_length_c 13.57571301
7
+ _cell_angle_alpha 90.00014958
8
+ _cell_angle_beta 95.11342667
9
+ _cell_angle_gamma 90.00054858
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C6S3(NO4)2
12
+ _chemical_formula_sum 'Zn2 H24 C12 S6 N4 O16'
13
+ _cell_volume 636.66338123
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 0.10648748 0.32289191 0.38670106 1 0 1.210353 0 1.621425 0 0 1.050044 0 2.053273 0 0 1.096971 0 1.994674 0 0 0.665036 1.016599 0 2.094012 0
49
+ Zn Zn1 1 0.89351475 0.82289550 0.61329835 1 0 1.210438 0 1.62128 0 0 1.050134 0 2.053105 0 0 1.097058 0 1.994506 0 0 0.665069 1.016691 0 2.093854 0
50
+ H H2 1 0.43907388 0.44661738 0.13356390 1 0 0.153828 0 0.959639 0 0 0.164055 0 1.022042 0 0 0.167909 0 1.019713 0 0 0.109327 0.161273 0 1.023972 0
51
+ H H3 1 0.56093869 0.94662645 0.86643832 1 0 0.153795 0 0.959662 0 0 0.164061 0 1.022057 0 0 0.167922 0 1.019725 0 0 0.109333 0.161273 0 1.023991 0
52
+ H H4 1 0.62414061 0.32452986 0.06793483 1 0 0.123568 0 0.954804 0 0 0.131137 0 1.027976 0 0 0.133434 0 1.027108 0 0 0.096019 0.129865 0 1.028252 0
53
+ H H5 1 0.37586163 0.82452860 0.93206090 1 0 0.123614 0 0.954847 0 0 0.131224 0 1.027982 0 0 0.133525 0 1.02712 0 0 0.096038 0.129949 0 1.028262 0
54
+ H H6 1 0.47838420 0.46652512 0.68737766 1 0 0.150085 0 0.936267 0 0 0.160018 0 0.999554 0 0 0.163408 0 0.997178 0 0 0.115125 0.157265 0 1.001763 0
55
+ H H7 1 0.52160267 0.96652056 0.31261199 1 0 0.150123 0 0.936245 0 0 0.159996 0 0.999607 0 0 0.163393 0 0.997232 0 0 0.115083 0.157241 0 1.001812 0
56
+ H H8 1 0.68780767 0.31854345 0.67153789 1 0 0.150092 0 0.950223 0 0 0.159406 0 1.012884 0 0 0.162983 0 1.0109 0 0 0.11139 0.156668 0 1.014724 0
57
+ H H9 1 0.31218449 0.81854108 0.32846192 1 0 0.150047 0 0.950247 0 0 0.15936 0 1.012904 0 0 0.162943 0 1.010921 0 0 0.111365 0.15662 0 1.01475 0
58
+ H H10 1 0.91896635 0.07402646 0.33197647 1 0 0.396911 0 0.903718 0 0 0.356358 0 0.996503 0 0 0.366615 0 0.981922 0 0 0.288986 0.349173 0 1.006705 0
59
+ H H11 1 0.08103124 0.57403676 0.66802372 1 0 0.396933 0 0.903727 0 0 0.356367 0 0.996499 0 0 0.366625 0 0.981916 0 0 0.288991 0.349181 0 1.006701 0
60
+ H H12 1 0.03898883 0.05899912 0.44521216 1 0 0.425538 0 0.866863 0 0 0.395121 0 0.933071 0 0 0.40582 0 0.917552 0 0 0.293057 0.387467 0 0.944195 0
61
+ H H13 1 0.96100247 0.55900607 0.55478632 1 0 0.425606 0 0.866735 0 0 0.395195 0 0.932955 0 0 0.405896 0 0.917433 0 0 0.293119 0.387545 0 0.944073 0
62
+ H H14 1 0.68849776 0.49833130 0.41327746 1 0 0.433267 0 0.825629 0 0 0.403645 0 0.899012 0 0 0.412817 0 0.888915 0 0 0.307804 0.397047 0 0.906349 0
63
+ H H15 1 0.31149779 0.99833612 0.58672506 1 0 0.433244 0 0.825574 0 0 0.403621 0 0.898959 0 0 0.412794 0 0.888857 0 0 0.307769 0.397021 0 0.906297 0
64
+ H H16 1 0.66267625 0.38081463 0.49094426 1 0 0.436911 0 0.858005 0 0 0.402746 0 0.927551 0 0 0.41428 0 0.911061 0 0 0.297567 0.394636 0 0.939126 0
65
+ H H17 1 0.33730707 0.88082467 0.50905467 1 0 0.436781 0 0.858055 0 0 0.402575 0 0.927788 0 0 0.414108 0 0.911304 0 0 0.297517 0.394464 0 0.939361 0
66
+ H H18 1 0.22445821 0.53187018 0.28414644 1 0 0.410019 0 0.899021 0 0 0.377706 0 0.971259 0 0 0.389153 0 0.954714 0 0 0.284528 0.3697 0 0.982793 0
67
+ H H19 1 0.77553661 0.03187313 0.71585726 1 0 0.410047 0 0.898963 0 0 0.377742 0 0.971199 0 0 0.38919 0 0.954654 0 0 0.284555 0.369734 0 0.982734 0
68
+ H H20 1 0.18002990 0.60488704 0.38532058 1 0 0.439271 0 0.846595 0 0 0.411698 0 0.909121 0 0 0.421632 0 0.894733 0 0 0.302039 0.404727 0 0.919244 0
69
+ H H21 1 0.81996229 0.10488990 0.61468319 1 0 0.439311 0 0.846601 0 0 0.411738 0 0.909085 0 0 0.421672 0 0.894697 0 0 0.302043 0.404767 0 0.919211 0
70
+ H H22 1 0.53703064 0.28127575 0.27697054 1 0 0.429196 0 0.873901 0 0 0.398716 0 0.935636 0 0 0.409928 0 0.919576 0 0 0.289093 0.390852 0 0.946841 0
71
+ H H23 1 0.46297283 0.78127856 0.72303102 1 0 0.429184 0 0.873905 0 0 0.398705 0 0.935637 0 0 0.409921 0 0.919573 0 0 0.28909 0.390841 0 0.946843 0
72
+ H H24 1 0.28318178 0.18562965 0.23375414 1 0 0.389603 0 0.929861 0 0 0.347255 0 1.01394 0 0 0.358085 0 0.998399 0 0 0.282039 0.339536 0 1.025074 0
73
+ H H25 1 0.71681793 0.68563708 0.76625078 1 0 0.389611 0 0.929784 0 0 0.347284 0 1.013885 0 0 0.358111 0 0.998351 0 0 0.282027 0.339565 0 1.025016 0
74
+ C C26 1 0.86089256 0.44037292 0.18266091 1 0 0.714832 0 3.857852 0 0 0.658283 0 4.169434 0 0 0.692105 0 4.162198 0 0 0.206402 0.635293 0 4.173242 0
75
+ C C27 1 0.13913184 0.94036797 0.81733578 1 0 0.715105 0 3.857569 0 0 0.658653 0 4.16903 0 0 0.692482 0 4.161781 0 0 0.206629 0.635658 0 4.172849 0
76
+ C C28 1 0.63023907 0.43179197 0.10107364 1 0 -0.334088 0 3.631017 0 0 -0.362804 0 3.881549 0 0 -0.368065 0 3.886189 0 0 -0.160757 -0.359078 0 3.877998 0
77
+ C C29 1 0.36976717 0.93178631 0.89892097 1 0 -0.334115 0 3.63092 0 0 -0.362937 0 3.881425 0 0 -0.368227 0 3.886102 0 0 -0.160786 -0.359203 0 3.877874 0
78
+ C C30 1 0.85640123 0.50433176 0.93006725 1 0 0.073197 0 3.818091 0 0 0.062738 0 4.134973 0 0 0.074257 0 4.148484 0 0 0.110908 0.055164 0 4.125501 0
79
+ C C31 1 0.14360506 0.00433165 0.06993528 1 0 0.072974 0 3.818093 0 0 0.062533 0 4.134945 0 0 0.074051 0 4.148456 0 0 0.110842 0.05496 0 4.125474 0
80
+ C C32 1 0.17826095 0.38441454 0.83974454 1 0 0.081558 0 3.804246 0 0 0.07256 0 4.119877 0 0 0.084767 0 4.132753 0 0 0.118729 0.064082 0 4.111502 0
81
+ C C33 1 0.82175046 0.88439824 0.16025898 1 0 0.081712 0 3.804152 0 0 0.072715 0 4.119799 0 0 0.084931 0 4.132657 0 0 0.118842 0.064235 0 4.111425 0
82
+ C C34 1 0.48245778 0.34927716 0.68413791 1 0 -0.32449 0 3.590648 0 0 -0.354596 0 3.842253 0 0 -0.359689 0 3.845967 0 0 -0.153849 -0.351122 0 3.840575 0
83
+ C C35 1 0.51753295 0.84927579 0.31586045 1 0 -0.324411 0 3.590624 0 0 -0.354459 0 3.842096 0 0 -0.359586 0 3.84585 0 0 -0.153798 -0.350982 0 3.840408 0
84
+ C C36 1 0.28448604 0.29706346 0.59987379 1 0 0.726752 0 3.847029 0 0 0.671859 0 4.154359 0 0 0.705669 0 4.146721 0 0 0.210797 0.648723 0 4.159385 0
85
+ C C37 1 0.71551170 0.79706442 0.40012321 1 0 0.726565 0 3.847335 0 0 0.671696 0 4.154578 0 0 0.705517 0 4.146933 0 0 0.210748 0.64856 0 4.159603 0
86
+ S S38 1 0.61821144 0.56430288 0.00491526 1 0 0.099177 0 2.594369 0 0 0.09126 0 2.965497 0 0 0.087372 0 2.965336 0 0 0.05175 0.094521 0 2.965892 0
87
+ S S39 1 0.38179397 0.06430255 0.99508664 1 0 0.099231 0 2.59412 0 0 0.091337 0 2.965247 0 0 0.087457 0 2.965098 0 0 0.051761 0.094604 0 2.965613 0
88
+ S S40 1 0.03930765 0.34845201 0.95015552 1 0 0.090415 0 2.670488 0 0 0.084384 0 3.028137 0 0 0.084177 0 3.029898 0 0 0.106856 0.083368 0 3.027869 0
89
+ S S41 1 0.96071105 0.84845421 0.04984447 1 0 0.090511 0 2.670372 0 0 0.084439 0 3.02808 0 0 0.084228 0 3.029841 0 0 0.106858 0.083425 0 3.027809 0
90
+ S S42 1 0.42471546 0.27411452 0.80219246 1 0 0.106863 0 2.567841 0 0 0.096135 0 2.932908 0 0 0.092029 0 2.933257 0 0 0.047613 0.098439 0 2.933399 0
91
+ S S43 1 0.57529788 0.77409602 0.19780940 1 0 0.106719 0 2.567837 0 0 0.09597 0 2.9329 0 0 0.091868 0 2.933257 0 0 0.047561 0.098276 0 2.933395 0
92
+ N N44 1 0.90246317 0.57094938 0.84796929 1 0 -0.229736 0 3.105088 0 0 -0.192854 0 3.379892 0 0 -0.203028 0 3.393669 0 0 -0.221413 -0.186029 0 3.370352 0
93
+ N N45 1 0.09753240 0.07094396 0.15203599 1 0 -0.229692 0 3.10514 0 0 -0.192802 0 3.379905 0 0 -0.202978 0 3.393681 0 0 -0.221384 -0.185977 0 3.370369 0
94
+ N N46 1 0.08602724 0.50221360 0.79573824 1 0 -0.224353 0 3.069575 0 0 -0.18831 0 3.342954 0 0 -0.198516 0 3.357277 0 0 -0.215067 -0.181502 0 3.333024 0
95
+ N N47 1 0.91397903 0.00219862 0.20426723 1 0 -0.224385 0 3.06979 0 0 -0.18833 0 3.343146 0 0 -0.198536 0 3.357469 0 0 -0.215108 -0.181519 0 3.333215 0
96
+ O O48 1 0.82303725 0.36323185 0.25819387 1 0 -0.673346 0 2.073388 0 0 -0.590869 0 2.315181 0 0 -0.621248 0 2.304374 0 0 -0.312637 -0.569419 0 2.32127 0
97
+ O O49 1 0.17697372 0.86324073 0.74180295 1 0 -0.673437 0 2.073563 0 0 -0.591027 0 2.315355 0 0 -0.621399 0 2.304538 0 0 -0.312679 -0.569577 0 2.321447 0
98
+ O O50 1 0.06334942 0.51575646 0.17222311 1 0 -0.625281 0 2.015764 0 0 -0.576456 0 2.253089 0 0 -0.601402 0 2.24577 0 0 -0.315442 -0.558907 0 2.257577 0
99
+ O O51 1 0.93667100 0.01575417 0.82776811 1 0 -0.625485 0 2.015497 0 0 -0.576732 0 2.252834 0 0 -0.60168 0 2.245507 0 0 -0.315655 -0.55917 0 2.257295 0
100
+ O O52 1 0.06335339 0.24620115 0.61683095 1 0 -0.633283 0 1.982466 0 0 -0.577153 0 2.211248 0 0 -0.601061 0 2.203174 0 0 -0.316065 -0.56061 0 2.216795 0
101
+ O O53 1 0.93663140 0.74620531 0.38316553 1 0 -0.633203 0 1.98281 0 0 -0.577074 0 2.211574 0 0 -0.600986 0 2.203495 0 0 -0.316029 -0.560529 0 2.217119 0
102
+ O O54 1 0.36706065 0.31396271 0.51329239 1 0 -0.672647 0 2.067111 0 0 -0.586667 0 2.314213 0 0 -0.617889 0 2.301252 0 0 -0.313928 -0.564933 0 2.322852 0
103
+ O O55 1 0.63292142 0.81396672 0.48670561 1 0 -0.672567 0 2.06699 0 0 -0.586569 0 2.31405 0 0 -0.61779 0 2.301085 0 0 -0.313906 -0.564837 0 2.322697 0
104
+ O O56 1 0.93209418 0.12189888 0.39783364 1 0 -0.813292 0 1.927751 0 0 -0.749509 0 2.154013 0 0 -0.770467 0 2.11849 0 0 -0.57462 -0.734618 0 2.178793 0
105
+ O O57 1 0.06789829 0.62190571 0.60216502 1 0 -0.813364 0 1.927624 0 0 -0.749595 0 2.153931 0 0 -0.770547 0 2.118396 0 0 -0.574695 -0.734702 0 2.178709 0
106
+ O O58 1 0.80123174 0.44219696 0.46201196 1 0 -0.831048 0 1.927451 0 0 -0.764259 0 2.139032 0 0 -0.78673 0 2.108443 0 0 -0.552189 -0.748141 0 2.160491 0
107
+ O O59 1 0.19875675 0.94220426 0.53798947 1 0 -0.830935 0 1.927473 0 0 -0.76408 0 2.139046 0 0 -0.786544 0 2.10845 0 0 -0.552131 -0.747964 0 2.160526 0
108
+ O O60 1 0.28795910 0.52951129 0.35685681 1 0 -0.837689 0 1.88273 0 0 -0.773966 0 2.082771 0 0 -0.796159 0 2.049563 0 0 -0.570516 -0.758015 0 2.105773 0
109
+ O O61 1 0.71203967 0.02951049 0.64314627 1 0 -0.837769 0 1.882709 0 0 -0.774036 0 2.082678 0 0 -0.796244 0 2.049496 0 0 -0.57055 -0.758083 0 2.105688 0
110
+ O O62 1 0.37274578 0.23081354 0.29457526 1 0 -0.842186 0 1.941117 0 0 -0.777692 0 2.16215 0 0 -0.799159 0 2.12555 0 0 -0.588558 -0.762045 0 2.187535 0
111
+ O O63 1 0.62725876 0.73081285 0.70542771 1 0 -0.842186 0 1.941011 0 0 -0.777696 0 2.162041 0 0 -0.799173 0 2.125436 0 0 -0.588543 -0.762046 0 2.187434 0
qmof_database/relaxed_structures/qmof-1547839.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH17C22(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.58288455
5
+ _cell_length_b 10.19706286
6
+ _cell_length_c 11.08860018
7
+ _cell_angle_alpha 114.83753624
8
+ _cell_angle_beta 102.43201204
9
+ _cell_angle_gamma 98.31110051
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH17C22(NO2)2
12
+ _chemical_formula_sum 'Cu2 H34 C44 N4 O8'
13
+ _cell_volume 925.89676363
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.95540356 0.59626618 0.60300624 1 0.880815 0.690702 1.83557 0.497 0.872017 0.807158 2.244078 0.642 0.973657 0.893956 2.165439 0.743 0.684277 0.802985 0.706136 2.305463 0.551
45
+ Cu Cu1 1 0.04460149 0.40374211 0.39700135 1 0.880745 -0.690672 1.83583 -0.497 0.87188 -0.807135 2.244393 -0.642 0.97355 -0.893927 2.165676 -0.743 0.684236 0.802797 -0.706094 2.305929 -0.551
46
+ H H2 1 0.05317035 0.60106385 0.90431424 1 0.105702 -2.2e-05 0.996017 0.0 0.115631 -2e-06 1.059101 0.0 0.119507 -2.4e-05 1.056286 0.0 0.09944 0.112878 1.4e-05 1.061319 0.0
47
+ H H3 1 0.94682807 0.39893547 0.09568505 1 0.105662 2.9e-05 0.995961 0.0 0.115598 1e-06 1.059046 0.0 0.119476 2.4e-05 1.056232 0.0 0.099428 0.112845 -1.4e-05 1.061263 0.0
48
+ H H4 1 0.11428082 0.68215975 0.16102970 1 0.08469 -6e-06 0.964969 0.0 0.096324 -1.6e-05 1.027444 0.0 0.09892 -6e-06 1.027021 0.0 0.093206 0.094585 -2.3e-05 1.027566 0.0
49
+ H H5 1 0.88571993 0.31783621 0.83896871 1 0.084669 1.4e-05 0.964993 0.0 0.096298 1.5e-05 1.027486 0.0 0.098895 6e-06 1.027059 0.0 0.093165 0.094561 2.3e-05 1.027605 0.0
50
+ H H6 1 0.02762221 0.88989312 0.31289836 1 0.085223 -1.7e-05 0.952564 0.0 0.099455 -9e-06 1.006134 0.0 0.102026 -6e-06 1.005658 0.0 0.09654 0.097134 -1.3e-05 1.007492 0.0
51
+ H H7 1 0.97237175 0.11009723 0.68709933 1 0.085215 1.1e-05 0.952614 0.0 0.099463 9e-06 1.006164 0.0 0.102034 6e-06 1.005689 0.0 0.096528 0.097143 1.3e-05 1.007521 0.0
52
+ H H8 1 0.87395874 0.01991153 0.21309739 1 0.113023 -5.6e-05 0.983987 0.0 0.12149 -4.1e-05 1.049265 0.0 0.125506 -6e-06 1.046152 0.0 0.103249 0.118534 -7.8e-05 1.051657 0.0
53
+ H H9 1 0.12603114 0.98007545 0.78689915 1 0.113051 6e-05 0.983881 0.0 0.121479 4.1e-05 1.049207 0.0 0.12549 6e-06 1.04611 0.0 0.10325 0.118529 7.8e-05 1.051603 0.0
54
+ H H10 1 0.72652815 0.77269544 0.56756561 1 0.151673 -1.4e-05 0.960701 0.0 0.171811 -1.4e-05 1.01698 0.0 0.174959 -4.1e-05 1.015218 0.0 0.102917 0.169568 2.1e-05 1.018341 0.0
55
+ H H11 1 0.27347346 0.22730389 0.43243156 1 0.151659 1.6e-05 0.96065 0.0 0.171793 1.4e-05 1.016938 0.0 0.174943 4.1e-05 1.015174 0.0 0.102918 0.169549 -2.2e-05 1.0183 0.0
56
+ H H12 1 0.71610737 0.95533749 0.68006662 1 0.118413 5e-06 0.971279 0.0 0.136069 1e-06 1.03903 0.0 0.137702 -1e-06 1.040332 0.0 0.094629 0.135051 -4e-06 1.038018 0.0
57
+ H H13 1 0.28389155 0.04465959 0.31993279 1 0.118455 -4e-06 0.971284 0.0 0.136081 -1e-06 1.039059 0.0 0.137713 1e-06 1.040362 0.0 0.09465 0.135067 4e-06 1.038047 0.0
58
+ H H14 1 0.57649063 0.79491169 0.63772051 1 0.123077 -5e-06 0.937321 0.0 0.144937 1e-06 0.996222 0.0 0.147303 1e-06 0.995701 0.0 0.096732 0.143652 0.0 0.995957 0.0
59
+ H H15 1 0.42351090 0.20508316 0.36227671 1 0.123035 0.0 0.937318 0.0 0.144891 -1e-06 0.996229 0.0 0.147256 -1e-06 0.995708 0.0 0.096704 0.143605 -0.0 0.995962 0.0
60
+ H H16 1 0.66534166 0.06058454 0.88416883 1 0.071825 3e-06 0.925845 0.0 0.091528 2e-06 0.984196 0.0 0.091833 2e-06 0.985016 0.0 0.110656 0.090985 1e-06 0.984129 0.0
61
+ H H17 1 0.33465849 0.93940919 0.11582319 1 0.071822 -5e-06 0.925803 0.0 0.091537 -2e-06 0.984164 0.0 0.091839 -1e-06 0.984994 0.0 0.110648 0.090994 -1e-06 0.984096 0.0
62
+ H H18 1 0.75534418 0.11176272 0.05974870 1 0.086262 3e-06 0.918509 0.0 0.101924 -4e-06 0.98006 0.0 0.102841 8e-06 0.979777 0.0 0.11288 0.10097 -1.6e-05 0.980886 0.0
63
+ H H19 1 0.24464878 0.88823211 0.94024424 1 0.08625 -7e-06 0.918534 0.0 0.101908 4e-06 0.980127 0.0 0.102826 -8e-06 0.979845 0.0 0.112918 0.100959 1.6e-05 0.980955 0.0
64
+ H H20 1 0.56930338 0.88945880 0.03748090 1 0.070875 1e-06 0.930117 0.0 0.091282 3e-06 0.987783 0.0 0.091745 2e-06 0.989284 0.0 0.092338 0.09112 2e-06 0.9865 0.0
65
+ H H21 1 0.43069170 0.11053605 0.96250883 1 0.070899 -1e-05 0.93015 0.0 0.091325 -3e-06 0.987761 0.0 0.091741 -2e-06 0.989331 0.0 0.09233 0.091184 -2e-06 0.986452 0.0
66
+ H H22 1 0.47451774 0.85270437 0.86686591 1 0.068721 -1.9e-05 0.930835 0.0 0.088757 -8e-06 0.988158 0.0 0.08915 -9e-06 0.98934 0.0 0.090377 0.088275 -7e-06 0.987608 0.0
67
+ H H23 1 0.52547996 0.14728825 0.13312252 1 0.068708 1.4e-05 0.930883 0.0 0.088736 8e-06 0.988202 0.0 0.08913 1e-05 0.989375 0.0 0.090391 0.08825 7e-06 0.987651 0.0
68
+ H H24 1 0.64795157 0.30402000 0.64745299 1 0.104423 0.000294 0.968085 0.0 0.113273 0.000224 1.034984 0.0 0.11659 0.000132 1.032864 0.0 0.105451 0.111207 0.000241 1.036057 0.0
69
+ H H25 1 0.35205026 0.69598828 0.35255311 1 0.104348 -0.000303 0.968166 0.0 0.113267 -0.000224 1.034993 0.0 0.116585 -0.000132 1.032871 0.0 0.105424 0.111201 -0.000241 1.036067 0.0
70
+ H H26 1 0.78368345 0.97693002 0.33186944 1 0.096273 -0.000184 0.995115 0.0 0.106307 -0.000142 1.057618 0.0 0.10902 -9.6e-05 1.056156 0.0 0.102038 0.103951 -0.0002 1.059712 0.0
71
+ H H27 1 0.21631410 0.02307826 0.66813317 1 0.096259 0.000189 0.995197 0.0 0.106317 0.000142 1.057672 0.0 0.109032 9.6e-05 1.056205 0.0 0.102021 0.103949 0.0002 1.059786 0.0
72
+ H H28 1 0.57272973 0.77618690 0.29100451 1 0.094171 0.000119 0.974132 0.0 0.10362 0.000107 1.037809 0.0 0.105495 6.7e-05 1.039321 0.0 0.099785 0.102627 9.5e-05 1.036304 0.0
73
+ H H29 1 0.42727211 0.22382138 0.70900249 1 0.094155 -0.000117 0.974177 0.0 0.103565 -0.000106 1.037898 0.0 0.105443 -6.7e-05 1.039407 0.0 0.099769 0.10258 -9.4e-05 1.036387 0.0
74
+ H H30 1 0.28317169 0.46553681 0.12454097 1 0.102732 -8e-05 0.962154 0.0 0.111975 -9.7e-05 1.02521 0.0 0.113918 -5.5e-05 1.025622 0.0 0.103965 0.110012 -9.9e-05 1.025773 0.0
75
+ H H31 1 0.71683609 0.53447372 0.87547069 1 0.102785 8e-05 0.962117 0.0 0.112046 9.7e-05 1.025151 0.0 0.113946 5.5e-05 1.025617 0.0 0.103947 0.110089 9.9e-05 1.025706 0.0
76
+ H H32 1 0.20206846 0.48513893 0.90663671 1 0.103434 3.4e-05 0.968137 0.0 0.113552 2.3e-05 1.03099 0.0 0.115551 1.2e-05 1.030837 0.0 0.105453 0.111752 1.2e-05 1.031815 0.0
77
+ H H33 1 0.79793629 0.51485592 0.09336470 1 0.103477 -2.3e-05 0.968127 0.0 0.113568 -2.3e-05 1.031004 0.0 0.115565 -1.3e-05 1.030849 0.0 0.105463 0.111763 -1.2e-05 1.031825 0.0
78
+ H H34 1 0.48478375 0.46749684 0.30908406 1 0.109894 0.000102 0.926974 0.0 0.122331 6.4e-05 0.9806 0.0 0.12489 3.9e-05 0.97973 0.0 0.109575 0.120253 7.6e-05 0.981394 0.0
79
+ H H35 1 0.51522470 0.53250809 0.69092375 1 0.109814 -9.5e-05 0.926985 0.0 0.12223 -6.4e-05 0.980642 0.0 0.124799 -3.9e-05 0.979761 0.0 0.109532 0.120153 -7.6e-05 0.981437 0.0
80
+ C C36 1 0.92381632 0.75941873 0.91449914 1 0.147628 -0.000151 3.83812 0.0 0.148002 -0.000111 4.093894 0.0 0.152435 -0.000101 4.115747 0.0 0.079963 0.14506 -6.3e-05 4.078863 0.0
81
+ C C37 1 0.07617860 0.24057946 0.08549907 1 0.147523 0.000132 3.83824 0.0 0.147924 0.000112 4.094021 0.0 0.152355 0.0001 4.115884 0.0 0.079954 0.144985 6.3e-05 4.078978 0.0
82
+ C C38 1 0.01240103 0.68897807 0.97138691 1 -0.148004 0.000106 3.750058 0.0 -0.16886 5.2e-05 4.002147 0.0 -0.170756 1.3e-05 4.019974 0.0 -0.100216 -0.167238 9.5e-05 3.99042 0.0
83
+ C C39 1 0.98759807 0.31101565 0.02861123 1 -0.1479 -0.000106 3.750277 0.0 -0.168759 -4.3e-05 4.002346 0.0 -0.170661 -1.6e-05 4.020183 0.0 -0.100233 -0.167138 -9.5e-05 3.990611 0.0
84
+ C C40 1 0.04630004 0.73608576 0.11446085 1 -0.102035 -7.8e-05 3.814739 0.0 -0.116582 -2.1e-05 4.071101 0.0 -0.11917 -1.5e-05 4.093577 0.0 -0.109974 -0.114672 -2.1e-05 4.055548 0.0
85
+ C C41 1 0.95369489 0.26391242 0.88554007 1 -0.102051 4.6e-05 3.814704 0.0 -0.116603 1.3e-05 4.071086 0.0 -0.11919 1.9e-05 4.093563 0.0 -0.109951 -0.114695 2.1e-05 4.055529 0.0
86
+ C C42 1 0.99595490 0.85339075 0.20088273 1 -0.076901 0.000166 3.799483 0.0 -0.09006 2.1e-05 4.052311 0.0 -0.091615 2.7e-05 4.074293 0.0 -0.103075 -0.088924 1.7e-05 4.03717 0.0
87
+ C C43 1 0.00403905 0.14659960 0.79911406 1 -0.07695 -0.000122 3.799613 0.0 -0.090123 -2.5e-05 4.052427 0.0 -0.09168 -2.7e-05 4.074412 0.0 -0.103024 -0.088983 -1.7e-05 4.037286 0.0
88
+ C C44 1 0.90717660 0.92454353 0.14598476 1 -0.157154 -0.000231 3.762943 0.0 -0.178181 -0.000102 4.020443 0.0 -0.181208 -6e-05 4.039174 0.0 -0.102341 -0.175745 -0.000112 4.007325 0.0
89
+ C C45 1 0.09281075 0.07545016 0.85401303 1 -0.157055 0.000203 3.76312 0.0 -0.178021 0.000109 4.020648 0.0 -0.181052 5.9e-05 4.039378 0.0 -0.102334 -0.17559 0.000112 4.007534 0.0
90
+ C C46 1 0.86900408 0.87244991 0.00211910 1 0.100631 6.3e-05 3.812917 0.0 0.089187 -1.7e-05 4.061433 0.0 0.093677 -1.1e-05 4.083255 0.0 0.088979 0.085998 -1.9e-05 4.046225 0.0
91
+ C C47 1 0.13099015 0.12754157 0.99787457 1 0.100632 -5.7e-05 3.812891 0.0 0.08909 1.8e-05 4.061519 0.0 0.093581 1.1e-05 4.083337 0.0 0.088972 0.085903 1.9e-05 4.046313 0.0
92
+ C C48 1 0.78268235 0.82694569 0.78146725 1 0.409866 -0.000295 3.690065 0.0 0.390734 -0.000236 3.966875 0.0 0.410924 -0.000212 3.9788 0.0 0.23097 0.377881 -0.000254 3.957629 0.0
93
+ C C49 1 0.21731656 0.17305139 0.21853126 1 0.409829 0.000261 3.690195 0.0 0.39065 0.000238 3.967034 0.0 0.410838 0.000206 3.978964 0.0 0.230952 0.377801 0.000254 3.957778 0.0
94
+ C C50 1 0.69619885 0.83828410 0.66014780 1 -0.400965 0.000104 3.720082 0.0 -0.482641 1.1e-05 3.956397 0.0 -0.488284 -1.9e-05 3.961401 0.0 -0.237812 -0.47878 4.9e-05 3.952398 0.0
95
+ C C51 1 0.30380218 0.16171299 0.33984930 1 -0.400969 -9.9e-05 3.720051 0.0 -0.4826 -1e-05 3.956384 0.0 -0.488244 2.1e-05 3.961391 0.0 -0.237842 -0.478739 -5e-05 3.952384 0.0
96
+ C C52 1 0.68806139 0.01611903 0.95883815 1 0.019432 -3.3e-05 3.615519 0.0 -0.04102 -1.8e-05 3.873812 0.0 -0.036062 -1.3e-05 3.884352 0.0 -0.048735 -0.044431 -2.6e-05 3.867413 0.0
97
+ C C53 1 0.31193341 0.98387469 0.04115379 1 0.019474 3.3e-05 3.615469 0.0 -0.041074 2.2e-05 3.873885 0.0 -0.036119 1.2e-05 3.884428 0.0 -0.048765 -0.044481 2.6e-05 3.86749 0.0
98
+ C C54 1 0.54335810 0.94310971 0.97049575 1 -0.121894 -2e-06 3.67264 0.0 -0.163146 -7e-06 3.936474 0.0 -0.164732 -4e-06 3.950236 0.0 -0.160948 -0.162224 -7e-06 3.927356 0.0
99
+ C C55 1 0.45663533 0.05688289 0.02949371 1 -0.121937 2.3e-05 3.672653 0.0 -0.163108 4e-06 3.936453 0.0 -0.164671 4e-06 3.950219 0.0 -0.160969 -0.162194 7e-06 3.927329 0.0
100
+ C C56 1 0.51193459 0.07554630 0.55268600 1 0.05396 -0.000538 3.790996 -0.001 0.070677 -0.000391 4.016967 0.0 0.069888 -0.000248 4.041062 0.0 -0.002676 0.071113 -0.00051 4.000243 -0.001
101
+ C C57 1 0.48806488 0.92446535 0.44731556 1 0.053922 0.000562 3.790909 0.001 0.070676 0.000397 4.016878 0.001 0.069873 0.000246 4.040974 0.0 -0.002702 0.071118 0.000511 4.000155 0.001
102
+ C C58 1 0.63198505 0.18805691 0.57159952 1 -0.108225 -0.000933 3.695522 -0.001 -0.139988 -0.000434 3.943 -0.001 -0.138506 -0.000321 3.960331 -0.001 -0.077092 -0.140042 -0.000448 3.929593 -0.001
103
+ C C59 1 0.36801735 0.81195363 0.42840395 1 -0.10828 0.000919 3.695456 0.001 -0.140085 0.000424 3.942959 0.001 -0.138596 0.000323 3.960286 0.001 -0.077144 -0.140143 0.000447 3.929555 0.001
104
+ C C60 1 0.72665882 0.15359398 0.49125026 1 -0.054112 0.001509 3.761333 0.002 -0.033893 0.000443 3.99592 0.0 -0.043304 0.000259 4.0178 0.0 -0.017438 -0.027367 0.000448 3.980656 0.0
105
+ C C61 1 0.27334113 0.84641544 0.50874872 1 -0.05407 -0.001471 3.761055 -0.002 -0.033937 -0.000434 3.995781 0.0 -0.04335 -0.000258 4.017662 0.0 -0.017441 -0.027397 -0.000438 3.980501 0.0
106
+ C C62 1 0.70611613 0.00313446 0.39117370 1 -0.076523 0.001259 3.747507 0.002 -0.101527 0.000849 3.994837 0.001 -0.101505 0.000571 4.015186 0.001 -0.088931 -0.101773 0.000854 3.98237 0.001
107
+ C C63 1 0.29388277 0.99687494 0.60882959 1 -0.076462 -0.001262 3.747552 -0.002 -0.10146 -0.000845 3.994868 -0.001 -0.101436 -0.000574 4.015219 -0.001 -0.088833 -0.1017 -0.000854 3.982419 -0.001
108
+ C C64 1 0.58880629 0.89156564 0.36863671 1 -0.104354 0.000851 3.726514 0.001 -0.121059 0.00049 3.972367 0.001 -0.124171 0.000294 3.993952 0.0 -0.085342 -0.118702 0.000498 3.957307 0.001
109
+ C C65 1 0.41118997 0.10844600 0.63136337 1 -0.104422 -0.000876 3.726626 -0.001 -0.121082 -0.000496 3.972492 -0.001 -0.1242 -0.00029 3.994077 0.0 -0.08539 -0.11873 -0.000498 3.957438 -0.001
110
+ C C66 1 0.84247664 0.27835008 0.50374589 1 0.630343 -0.000102 3.880251 0.0 0.595483 0.000309 4.171257 0.0 0.637519 0.000256 4.163684 0.0 0.210926 0.567316 0.000378 4.174387 0.0
111
+ C C67 1 0.15752637 0.72166268 0.49626397 1 0.630443 9.8e-05 3.880239 0.0 0.595595 -0.000307 4.171243 0.0 0.637633 -0.000253 4.163666 0.0 0.210975 0.567428 -0.000381 4.174383 0.0
112
+ C C68 1 0.39606768 0.47690580 0.11856876 1 -0.10165 -0.003205 3.720442 -0.003 -0.127734 -0.001166 3.982787 -0.001 -0.130664 -0.00067 4.004455 -0.001 -0.085459 -0.12598 -0.000242 3.968748 0.0
113
+ C C69 1 0.60393863 0.52309913 0.88143685 1 -0.101795 0.00323 3.720501 0.003 -0.127877 0.001168 3.98285 0.001 -0.130778 0.000668 4.004539 0.001 -0.085438 -0.126122 0.000243 3.968808 0.0
114
+ C C70 1 0.42599428 0.49275162 0.00455491 1 0.05327 -0.00175 3.797677 -0.002 0.070063 -0.001026 4.028318 -0.001 0.069457 -0.000693 4.052908 -0.001 -0.005778 0.070398 -0.000768 4.011532 -0.001
115
+ C C71 1 0.57400852 0.50725219 0.99544963 1 0.053372 0.001747 3.797709 0.002 0.070087 0.001027 4.028411 0.001 0.069483 0.000693 4.052989 0.001 -0.005817 0.070422 0.000768 4.011623 0.001
116
+ C C72 1 0.31474210 0.49723072 0.90051448 1 -0.106725 -0.001359 3.686415 -0.001 -0.139804 -0.000957 3.931871 -0.001 -0.140254 -0.000605 3.952382 -0.001 -0.077767 -0.140415 0.000474 3.919874 0.0
117
+ C C73 1 0.68526226 0.50277085 0.09948857 1 -0.106744 0.001332 3.686681 0.001 -0.139799 0.000956 3.932161 0.001 -0.140244 0.000604 3.952667 0.001 -0.077772 -0.140404 -0.000478 3.920154 0.0
118
+ C C74 1 0.34667729 0.51229655 0.79036359 1 -0.039161 0.002347 3.758392 0.003 -0.02284 0.000559 3.999463 0.001 -0.030971 0.000264 4.0203 0.0 -0.013557 -0.017989 6.4e-05 3.986868 0.0
119
+ C C75 1 0.65332803 0.48770055 0.20963699 1 -0.03925 -0.002315 3.758462 -0.002 -0.022893 -0.000552 3.999468 -0.001 -0.03102 -0.00026 4.020294 0.0 -0.013595 -0.018039 -5.4e-05 3.986863 0.0
120
+ C C76 1 0.22438680 0.51364202 0.68161135 1 0.64209 -0.000719 3.876001 -0.001 0.604636 -0.00016 4.171285 0.0 0.647063 -0.000118 4.162239 0.0 0.217242 0.576407 -3.6e-05 4.175594 0.0
121
+ C C77 1 0.77561314 0.48636288 0.31840210 1 0.642225 0.000696 3.876113 0.001 0.604761 0.000163 4.171383 0.0 0.647194 0.000118 4.162329 0.0 0.217358 0.57653 3.4e-05 4.175689 0.0
122
+ C C78 1 0.50751181 0.47656211 0.22025898 1 -0.084091 -0.0007 3.735888 -0.001 -0.111376 -0.001273 4.001373 -0.001 -0.111499 -0.000843 4.02091 -0.001 -0.086126 -0.111357 -0.000758 3.988766 -0.001
123
+ C C79 1 0.49249442 0.52343834 0.77974758 1 -0.083962 0.000678 3.735942 0.001 -0.111212 0.001271 4.001406 0.001 -0.111342 0.000844 4.020933 0.001 -0.086082 -0.11119 0.000757 3.988794 0.001
124
+ N N80 1 0.77876182 0.91219081 0.91486236 1 -0.185992 -4.5e-05 3.477093 0.0 -0.101348 -7.1e-05 3.697614 0.0 -0.119368 -6.1e-05 3.72161 0.0 -0.244644 -0.089045 -8.2e-05 3.68084 0.0
125
+ N N81 1 0.22123573 0.08780514 0.08513637 1 -0.185997 6.4e-05 3.477097 0.0 -0.101264 6.5e-05 3.697637 0.0 -0.119279 6.4e-05 3.721631 0.0 -0.244623 -0.088964 8.2e-05 3.680864 0.0
126
+ N N82 1 0.87049631 0.73565834 0.77761348 1 -0.474973 -0.00135 3.04274 -0.001 -0.44725 -0.000937 3.338999 0.0 -0.471397 -0.000939 3.349385 0.0 -0.352539 -0.430489 -0.000837 3.332115 0.0
127
+ N N83 1 0.12950396 0.26433986 0.22238571 1 -0.474843 0.001378 3.042641 0.001 -0.447088 0.000931 3.338872 0.0 -0.47124 0.000944 3.349261 0.0 -0.352485 -0.430328 0.000838 3.332 0.0
128
+ O O84 1 0.21562303 0.43325796 0.55471367 1 -0.567028 -0.074845 2.102754 -0.099 -0.540091 -0.049511 2.370959 -0.072 -0.58366 -0.038392 2.362122 -0.059 -0.302848 -0.510897 -0.050681 2.376851 -0.071
129
+ O O85 1 0.78438217 0.56673466 0.44528064 1 -0.566933 0.074834 2.103347 0.099 -0.540017 0.049499 2.371555 0.072 -0.583573 0.038384 2.362711 0.059 -0.302777 -0.51085 0.05067 2.377438 0.071
130
+ O O86 1 0.13928418 0.59464402 0.72704991 1 -0.570641 0.081879 2.121569 0.108 -0.54782 0.052895 2.402412 0.077 -0.592211 0.040631 2.394599 0.063 -0.30504 -0.517829 0.054898 2.407734 0.077
131
+ O O87 1 0.86072861 0.40535310 0.27294934 1 -0.570796 -0.081892 2.12123 -0.108 -0.547954 -0.052906 2.40208 -0.077 -0.592362 -0.040642 2.394266 -0.063 -0.305163 -0.517939 -0.054916 2.407419 -0.077
132
+ O O88 1 0.91836856 0.24420748 0.41863757 1 -0.574235 -0.068336 2.074901 -0.09 -0.54634 -0.047347 2.344014 -0.069 -0.588583 -0.037078 2.334367 -0.057 -0.308966 -0.516632 -0.050899 2.350226 -0.071
133
+ O O89 1 0.08164055 0.75579187 0.58136187 1 -0.574289 0.068321 2.075188 0.09 -0.546375 0.047341 2.344273 0.069 -0.588603 0.037068 2.33462 0.057 -0.308994 -0.51669 0.050884 2.35048 0.071
134
+ O O90 1 0.85043438 0.40928606 0.59580407 1 -0.573739 0.077544 2.111846 0.102 -0.54945 0.051417 2.386944 0.074 -0.593593 0.039638 2.37949 0.061 -0.314228 -0.519131 0.054401 2.391394 0.076
135
+ O O91 1 0.14957209 0.59071553 0.40419486 1 -0.573768 -0.077551 2.111609 -0.102 -0.549491 -0.051423 2.386736 -0.074 -0.593645 -0.039647 2.379281 -0.061 -0.314211 -0.519141 -0.054407 2.391194 -0.076
qmof_database/relaxed_structures/qmof-165659f.cif ADDED
@@ -0,0 +1,339 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ni2H68C64N8O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.66323649
5
+ _cell_length_b 13.97046427
6
+ _cell_length_c 19.07357697
7
+ _cell_angle_alpha 67.38533804
8
+ _cell_angle_beta 74.94084026
9
+ _cell_angle_gamma 83.56267864
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ni2H68C64N8O11
12
+ _chemical_formula_sum 'Ni4 H136 C128 N16 O22'
13
+ _cell_volume 3245.14072126
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
+ Ni Ni0 1 0.41220711 0.63793842 0.20468427 1 0.938486 0.00014 0.603696 0.555506 0.000159 2.808913 0.0
35
+ Ni Ni1 1 0.58358947 0.37229217 0.78463108 1 1.144396 1.558568 0.630003 0.776811 1.797341 2.460758 1.545
36
+ Ni Ni2 1 0.18560774 0.87277510 0.60693628 1 1.128277 -1.544326 0.638023 0.739719 -1.829105 2.486061 -1.528
37
+ Ni Ni3 1 0.82823771 0.12789730 0.38972668 1 1.127753 1.543775 0.637472 0.73675 1.777191 2.480587 1.528
38
+ H H4 1 0.37204144 0.42135987 0.33883027 1 0.643941 0.0 0.272454 0.365678 1e-06 0.990378 0.0
39
+ H H5 1 0.61948444 0.55723039 0.70213917 1 0.632051 -7.2e-05 0.277477 0.364649 0.000199 0.994553 0.0
40
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315
+ N N281 1 0.02660162 0.05397349 0.73508425 1 -1.220611 -0.001442 -0.243713 -0.083067 -0.00083 3.668542 -0.001
316
+ N N282 1 0.88762192 0.05177159 0.31602211 1 -1.186446 0.055257 -0.348278 -0.403743 0.034096 3.520208 0.049
317
+ N N283 1 0.12360605 0.94950658 0.68012417 1 -1.183305 -0.059212 -0.346213 -0.39907 -0.03745 3.516823 -0.053
318
+ O O284 1 0.72497737 0.42087995 0.77633390 1 -1.150732 0.06983 -0.316813 -0.545998 0.040994 2.370949 0.065
319
+ O O285 1 0.28535091 0.58698787 0.21589124 1 -1.086748 4.8e-05 -0.305448 -0.475104 3e-05 2.473839 0.0
320
+ O O286 1 0.71702953 0.59227771 0.70281739 1 -1.17808 -0.000759 -0.328816 -0.551321 -0.000676 2.176234 -0.001
321
+ O O287 1 0.29999814 0.41316739 0.28272417 1 -1.18709 3.7e-05 -0.312665 -0.547356 -4e-06 2.212072 0.0
322
+ O O288 1 0.31867362 0.81513503 0.16593332 1 -1.173575 -0.000118 -0.314904 -0.539008 -7.4e-05 2.170091 0.0
323
+ O O289 1 0.64931622 0.21843811 0.81517048 1 -1.120442 0.089006 -0.310875 -0.523821 0.051362 2.200876 0.079
324
+ O O290 1 0.34998853 0.69894531 0.27918775 1 -1.067896 -7e-06 -0.310887 -0.478955 2.3e-05 2.320603 0.0
325
+ O O291 1 0.64715600 0.31991536 0.69267530 1 -1.13817 0.087552 -0.322043 -0.542727 0.050508 2.215713 0.079
326
+ O O292 1 0.40672704 0.42525961 0.37793022 1 -1.286618 6e-06 -0.605066 -0.784442 3e-06 1.925491 0.0
327
+ O O293 1 0.55328566 0.52190215 0.70537269 1 -1.208906 0.058812 -0.565598 -0.739863 0.034599 2.142056 0.051
328
+ O O294 1 0.15988034 0.72388010 0.69312038 1 -1.143075 -0.080729 -0.320496 -0.540943 -0.04821 2.249375 -0.073
329
+ O O295 1 0.85314229 0.27847903 0.30565045 1 -1.141586 0.081056 -0.320991 -0.542115 0.046858 2.245531 0.073
330
+ O O296 1 0.04189196 0.79945150 0.62735499 1 -1.130408 -0.075858 -0.313234 -0.515978 -0.044999 2.145021 -0.067
331
+ O O297 1 0.97086015 0.20423372 0.37196991 1 -1.129003 0.075478 -0.312092 -0.515876 0.043459 2.140196 0.067
332
+ O O298 1 0.23931640 0.81547350 0.51403944 1 -1.13152 -0.08463 -0.316514 -0.520873 -0.050229 2.181933 -0.075
333
+ O O299 1 0.77441095 0.18469304 0.48019411 1 -1.126326 0.088364 -0.311498 -0.511568 0.05092 2.216011 0.079
334
+ O O300 1 0.19022584 0.97950459 0.49201921 1 -1.135355 -0.078728 -0.313843 -0.530593 -0.046956 2.224009 -0.071
335
+ O O301 1 0.82353525 0.01991332 0.50616079 1 -1.144493 0.078847 -0.313544 -0.52931 0.045619 2.193773 0.07
336
+ O O302 1 0.02483990 0.37367889 0.88388021 1 -1.078841 -0.000128 -0.192317 -0.218221 -7.7e-05 2.530045 0.0
337
+ O O303 1 0.97771319 0.62954467 0.11737604 1 -1.074624 0.000175 -0.192401 -0.217863 9.2e-05 2.527086 0.0
338
+ O O304 1 0.21613003 0.13776759 0.19621332 1 -1.091813 -9.8e-05 -0.184287 -0.204137 -5.5e-05 2.589593 0.0
339
+ O O305 1 0.78509473 0.87774673 0.80432091 1 -1.085303 0.000216 -0.185414 -0.207278 9.3e-05 2.564181 0.0
qmof_database/relaxed_structures/qmof-17fd0ce.cif ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH5(C3N4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.65126883
5
+ _cell_length_b 7.70823584
6
+ _cell_length_c 9.72325423
7
+ _cell_angle_alpha 81.97217535
8
+ _cell_angle_beta 89.52128622
9
+ _cell_angle_gamma 70.38557751
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH5(C3N4)2
12
+ _chemical_formula_sum 'Cd2 H10 C12 N16'
13
+ _cell_volume 464.58149405
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 0.21073246 0.10378692 0.95039130 1 0 0.786981 0.793653 0 2.395225 0
34
+ Cd Cd1 1 0.78927475 0.89620737 0.04960681 1 0 0.786986 0.793684 0 2.395196 0
35
+ H H2 1 0.32923732 0.03327435 0.63023614 1 0 0.11742 0.08419 0 1.003167 0
36
+ H H3 1 0.67075756 0.96673250 0.36976266 1 0 0.117419 0.084163 0 1.003222 0
37
+ H H4 1 0.37198069 0.20812571 0.40207425 1 0 0.107602 0.106976 0 1.026053 0
38
+ H H5 1 0.62800668 0.79188117 0.59792567 1 0 0.1076 0.106945 0 1.026084 0
39
+ H H6 1 0.29561537 0.55250065 0.38231667 1 0 0.10779 0.109237 0 1.016766 0
40
+ H H7 1 0.70437594 0.44750755 0.61767893 1 0 0.107759 0.109189 0 1.01688 0
41
+ H H8 1 0.15884271 0.71100274 0.58932399 1 0 0.109339 0.117908 0 1.019194 0
42
+ H H9 1 0.84115069 0.28900414 0.41067689 1 0 0.109325 0.117839 0 1.01931 0
43
+ H H10 1 0.05495674 0.69254208 0.83275611 1 0 0.121888 0.092315 0 1.039699 0
44
+ H H11 1 0.94504732 0.30746064 0.16724822 1 0 0.121829 0.092269 0 1.0397 0
45
+ C C12 1 0.29320329 0.18348147 0.61737160 1 0 0.056926 0.109441 0 3.953159 0
46
+ C C13 1 0.70679061 0.81652398 0.38262636 1 0 0.056857 0.109403 0 3.95328 0
47
+ C C14 1 0.31831898 0.28195513 0.49024631 1 0 -0.071383 -0.104508 0 3.941826 0
48
+ C C15 1 0.68167052 0.71804616 0.50975323 1 0 -0.071379 -0.104476 0 3.941789 0
49
+ C C16 1 0.27342309 0.47318338 0.47951310 1 0 -0.064196 -0.023516 0 3.947289 0
50
+ C C17 1 0.72656739 0.52681933 0.52048831 1 0 -0.064057 -0.023381 0 3.947511 0
51
+ C C18 1 0.19905938 0.56090280 0.59506221 1 0 -0.066871 -0.135264 0 3.905218 0
52
+ C C19 1 0.80093006 0.43910274 0.40494197 1 0 -0.066983 -0.135266 0 3.90548 0
53
+ C C20 1 0.17401285 0.45345996 0.71803582 1 0 0.115904 0.195581 0 4.020499 0
54
+ C C21 1 0.82598518 0.54654276 0.28196755 1 0 0.115971 0.195664 0 4.020434 0
55
+ C C22 1 0.08697374 0.54253669 0.83806959 1 0 0.0886 0.048423 0 3.866254 0
56
+ C C23 1 0.91302785 0.45746465 0.16193494 1 0 0.088608 0.048355 0 3.866187 0
57
+ N N24 1 0.22448063 0.26654606 0.72872417 1 0 -0.321837 -0.264023 0 3.471576 0
58
+ N N25 1 0.77551478 0.73345939 0.27127377 1 0 -0.321789 -0.264029 0 3.471674 0
59
+ N N26 1 0.04338449 0.44812328 0.94816701 1 0 -0.210611 -0.136281 0 3.457398 0
60
+ N N27 1 0.95662310 0.55187802 0.05183539 1 0 -0.210676 -0.136247 0 3.457389 0
61
+ N N28 1 0.94982917 0.99904615 0.85608601 1 0 -0.337405 -0.554758 0 3.08762 0
62
+ N N29 1 0.05017544 0.00095088 0.14390871 1 0 -0.337516 -0.555035 0 3.087197 0
63
+ N N30 1 0.87444887 0.03734132 0.73846730 1 0 0.083524 0.42511 0 4.482643 0
64
+ N N31 1 0.12556298 0.96265313 0.26154513 1 0 0.083704 0.425459 0 4.482535 0
65
+ N N32 1 0.80514252 0.07025550 0.62446714 1 0 -0.176651 -0.363404 0 2.629767 0
66
+ N N33 1 0.19485693 0.92974711 0.37552698 1 0 -0.17666 -0.363484 0 2.630368 0
67
+ N N34 1 0.51537068 0.85215741 0.91740140 1 0 -0.338561 -0.556712 0 3.067745 0
68
+ N N35 1 0.48463704 0.14783543 0.08259276 1 0 -0.338576 -0.556759 0 3.067893 0
69
+ N N36 1 0.52348681 0.70854999 0.87731328 1 0 0.079639 0.422312 0 4.503727 0
70
+ N N37 1 0.47652014 0.29143308 0.12268000 1 0 0.079684 0.422485 0 4.503537 0
71
+ N N38 1 0.53467208 0.57001513 0.83732726 1 0 -0.188062 -0.36664 0 2.623723 0
72
+ N N39 1 0.46533469 0.42997635 0.16267016 1 0 -0.188144 -0.366819 0 2.623451 0
qmof_database/relaxed_structures/qmof-229f5b9.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H13C24O8F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.78821944
5
+ _cell_length_b 10.86055722
6
+ _cell_length_c 34.98567395
7
+ _cell_angle_alpha 90.00856883
8
+ _cell_angle_beta 90.31072648
9
+ _cell_angle_gamma 90.41284524
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H13C24O8F
12
+ _chemical_formula_sum 'Zn4 H26 C48 O16 F2'
13
+ _cell_volume 2579.17349448
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 0.70978692 0.00396097 0.50031551 1 1.314346 0 0.719917 0.952937 0 2.205881 0
35
+ Zn Zn1 1 0.31349893 0.99978019 0.49985323 1 1.305485 0 0.71402 0.949926 0 2.140935 0
36
+ Zn Zn2 1 0.19631313 0.99684326 0.99969824 1 1.30838 0 0.717903 0.95046 0 2.202612 0
37
+ Zn Zn3 1 0.59270225 0.99618838 0.00014776 1 1.305657 0 0.71367 0.948673 0 2.145065 0
38
+ H H4 1 0.77589161 0.99600130 0.87566460 1 0.092252 0 0.106826 0.110517 0 1.004136 0
39
+ H H5 1 0.74344590 0.99655514 0.80502441 1 0.051206 0 0.097532 0.092325 0 1.023461 0
40
+ H H6 1 0.11072200 0.99518568 0.81567735 1 0.036605 0 0.09809 0.093687 0 1.017924 0
41
+ H H7 1 0.14654233 0.99473648 0.88659735 1 0.12325 0 0.107807 0.115037 0 1.006002 0
42
+ H H8 1 0.80490549 0.99721478 0.68337500 1 0.060308 0 0.098035 0.094005 0 1.017206 0
43
+ H H9 1 0.17296515 0.99610242 0.69571016 1 0.068254 0 0.097436 0.092642 0 1.025418 0
44
+ H H10 1 0.13526334 0.99736989 0.62519177 1 0.098596 0 0.106699 0.110334 0 1.004082 0
45
+ H H11 1 0.76377904 0.99881035 0.61259863 1 0.090934 0 0.107522 0.115537 0 1.003751 0
46
+ H H12 1 0.23475807 0.99643393 0.75543224 1 0.06291 0 0.098495 0.092538 0 1.011343 0
47
+ H H13 1 0.68370450 0.99572182 0.74429731 1 0.07402 0 0.098849 0.093457 0 1.010013 0
48
+ H H14 1 0.77512208 0.99531266 0.12496672 1 0.091992 0 0.106794 0.110685 0 1.005066 0
49
+ H H15 1 0.74286389 0.99582963 0.19553238 1 0.056459 0 0.097506 0.092262 0 1.02394 0
50
+ H H16 1 0.11011793 0.99582773 0.18363066 1 0.038872 0 0.098029 0.093892 0 1.01747 0
51
+ H H17 1 0.14570971 0.99535593 0.11278401 1 0.097079 0 0.107981 0.115657 0 1.003753 0
52
+ H H18 1 0.80472565 0.99671460 0.31727163 1 0.055092 0 0.098143 0.094304 0 1.016654 0
53
+ H H19 1 0.17268549 0.99531272 0.30380274 1 0.054487 0 0.097464 0.092641 0 1.023956 0
54
+ H H20 1 0.13564074 0.99669338 0.37425605 1 0.098155 0 0.106826 0.110439 0 1.004583 0
55
+ H H21 1 0.76425782 0.99837856 0.38798547 1 0.075909 0 0.107713 0.114855 0 1.005153 0
56
+ H H22 1 0.23426039 0.99673198 0.24412702 1 0.063298 0 0.098767 0.092863 0 1.011464 0
57
+ H H23 1 0.68321345 0.99478000 0.25615352 1 0.030444 0 0.098858 0.093273 0 1.010412 0
58
+ H H24 1 0.90989620 0.61460016 0.50126244 1 0.106243 0 0.107073 0.11414 0 1.007978 0
59
+ H H25 1 0.27624134 0.62151162 0.49926416 1 0.124118 0 0.115785 0.145074 0 0.995138 0
60
+ H H26 1 0.89752068 0.38373378 0.50115019 1 0.14412 0 0.105248 0.117255 0 1.034195 0
61
+ H H27 1 0.99339163 0.60607129 0.99984005 1 0.081036 0 0.107289 0.11467 0 1.008154 0
62
+ H H28 1 0.62712198 0.61762919 0.99931529 1 0.106865 0 0.115265 0.144443 0 0.994739 0
63
+ H H29 1 0.00485121 0.37529926 0.99985472 1 0.121405 0 0.105576 0.11769 0 1.033201 0
64
+ C C30 1 0.59340529 0.76990955 0.50023940 1 1.526948 0 0.222956 0.602777 0 4.121618 0
65
+ C C31 1 0.43409651 0.99924571 0.57204851 1 1.544338 0 0.220431 0.604491 0 4.132221 0
66
+ C C32 1 0.58293185 0.23494038 0.50014346 1 1.500417 0 0.221857 0.620155 0 4.129034 0
67
+ C C33 1 0.43462531 0.99883839 0.42793547 1 1.543765 0 0.220096 0.603298 0 4.133683 0
68
+ C C34 1 0.31121463 0.76375821 0.99972724 1 1.536393 0 0.222912 0.604368 0 4.12085 0
69
+ C C35 1 0.47394702 0.99521796 0.92797842 1 1.541426 0 0.220157 0.602351 0 4.134507 0
70
+ C C36 1 0.31953012 0.22880357 0.99977144 1 1.49916 0 0.221712 0.61934 0 4.12851 0
71
+ C C37 1 0.47314707 0.99520152 0.07205170 1 1.542854 0 0.219714 0.601767 0 4.135027 0
72
+ C C38 1 0.46291916 0.99532208 0.88548310 1 -0.096281 0 -0.016924 -0.035498 0 3.961581 0
73
+ C C39 1 0.63076765 0.99580144 0.86218601 1 -0.021106 0 -0.078665 -0.084786 0 3.977869 0
74
+ C C40 1 0.61129241 0.99610403 0.82261077 1 0.022792 0 -0.087934 -0.12949 0 3.953849 0
75
+ C C41 1 0.42357736 0.99586184 0.80494784 1 -0.054913 0 -0.00604 0.118557 0 4.037711 0
76
+ C C42 1 0.25695112 0.99537718 0.82881904 1 -0.035391 0 -0.088888 -0.134076 0 3.980263 0
77
+ C C43 1 0.27563986 0.99509737 0.86827375 1 -0.009132 0 -0.080544 -0.080373 0 3.977927 0
78
+ C C44 1 0.39026076 0.99614306 0.76383140 1 -0.001823 0 -0.087413 -0.123817 0 3.994751 0
79
+ C C45 1 0.52797112 0.99606254 0.73604434 1 -0.123694 0 -0.087571 -0.124289 0 3.994275 0
80
+ C C46 1 0.65765647 0.99728726 0.67066507 1 -0.055159 0 -0.089027 -0.135107 0 3.979973 0
81
+ C C47 1 0.49273865 0.99660801 0.69496897 1 -0.021521 0 -0.005768 0.119567 0 4.037994 0
82
+ C C48 1 0.30383205 0.99666921 0.67777513 1 -0.031948 0 -0.088278 -0.131774 0 3.958276 0
83
+ C C49 1 0.28136651 0.99735549 0.63825885 1 -0.05073 0 -0.078849 -0.084195 0 3.980454 0
84
+ C C50 1 0.44753839 0.99817037 0.61452732 1 -0.052967 0 -0.016938 -0.03619 0 3.961034 0
85
+ C C51 1 0.63598725 0.99811466 0.63126413 1 -0.004401 0 -0.080567 -0.08045 0 3.97457 0
86
+ C C52 1 0.46212258 0.99526551 0.11452261 1 -0.068239 0 -0.016763 -0.034512 0 3.960468 0
87
+ C C53 1 0.63003152 0.99536432 0.13815507 1 -0.034687 0 -0.078879 -0.085724 0 3.979352 0
88
+ C C54 1 0.61062469 0.99566084 0.17769082 1 0.004157 0 -0.087979 -0.129799 0 3.955879 0
89
+ C C55 1 0.42295090 0.99575491 0.19498680 1 -0.05494 0 -0.005914 0.119103 0 4.037265 0
90
+ C C56 1 0.25629759 0.99567928 0.17077371 1 -0.027352 0 -0.089022 -0.134534 0 3.979277 0
91
+ C C57 1 0.27488246 0.99539724 0.13135780 1 -0.000981 0 -0.080597 -0.080976 0 3.975236 0
92
+ C C58 1 0.38974416 0.99603907 0.23604351 1 -0.004289 0 -0.0878 -0.124548 0 3.99491 0
93
+ C C59 1 0.52753081 0.99549223 0.26410628 1 -0.073811 0 -0.087382 -0.123807 0 3.993895 0
94
+ C C60 1 0.65760492 0.99673889 0.32972818 1 -0.03519 0 -0.088556 -0.134545 0 3.979581 0
95
+ C C61 1 0.49250848 0.99599167 0.30511580 1 -0.020142 0 -0.005919 0.119116 0 4.037233 0
96
+ C C62 1 0.30373239 0.99594818 0.32196556 1 -0.028167 0 -0.088557 -0.131132 0 3.956002 0
97
+ C C63 1 0.28162278 0.99666072 0.36144181 1 -0.046335 0 -0.079258 -0.085815 0 3.981249 0
98
+ C C64 1 0.44795840 0.99760973 0.38548091 1 -0.045256 0 -0.016549 -0.035142 0 3.961333 0
99
+ C C65 1 0.63629488 0.99760912 0.36909253 1 -0.007433 0 -0.080709 -0.079757 0 3.975798 0
100
+ C C66 1 0.58308885 0.37236863 0.50017048 1 0.088933 0 -0.017754 -0.136941 0 3.941713 0
101
+ C C67 1 0.59429073 0.63228291 0.50027024 1 0.025176 0 -0.007575 0.007424 0 3.969921 0
102
+ C C68 1 0.40975825 0.44249644 0.49965569 1 0.451247 0 0.111454 0.28363 0 4.029992 0
103
+ C C69 1 0.76984504 0.56524242 0.50080473 1 0.018368 0 -0.083866 -0.109346 0 3.97315 0
104
+ C C70 1 0.41319684 0.57005614 0.49970725 1 -0.034546 0 -0.091672 -0.225103 0 3.964997 0
105
+ C C71 1 0.76291716 0.43731658 0.50075321 1 -0.051688 0 -0.075703 -0.066442 0 3.961512 0
106
+ C C72 1 0.31928905 0.36622766 0.99965303 1 0.091427 0 -0.017812 -0.137108 0 3.941483 0
107
+ C C73 1 0.30918406 0.62610293 0.99959913 1 -0.011367 0 -0.0071 0.007028 0 3.967584 0
108
+ C C74 1 0.49288237 0.43765861 0.99945431 1 0.324416 0 0.111062 0.283745 0 4.02957 0
109
+ C C75 1 0.13326883 0.55777095 0.99973307 1 0.038589 0 -0.084695 -0.110373 0 3.970251 0
110
+ C C76 1 0.48994518 0.56516457 0.99941575 1 0.157656 0 -0.091094 -0.223801 0 3.964765 0
111
+ C C77 1 0.13968573 0.42985942 0.99975128 1 -0.045127 0 -0.075072 -0.066019 0 3.960254 0
112
+ O O78 1 0.76108052 0.82671553 0.50038893 1 -1.128891 0 -0.31584 -0.529427 0 2.233079 0
113
+ O O79 1 0.42614652 0.82149374 0.50005538 1 -1.175431 0 -0.309992 -0.56389 0 2.333999 0
114
+ O O80 1 0.26376390 0.99763492 0.55540716 1 -1.125743 0 -0.318483 -0.532452 0 2.209357 0
115
+ O O81 1 0.59751729 0.00169098 0.55441776 1 -1.178946 0 -0.315694 -0.577723 0 2.382029 0
116
+ O O82 1 0.41828105 0.17909621 0.49997855 1 -1.152315 0 -0.310193 -0.565809 0 2.363267 0
117
+ O O83 1 0.75274429 0.18185953 0.50031953 1 -1.130553 0 -0.315898 -0.526665 0 2.234751 0
118
+ O O84 1 0.59799207 0.00136463 0.44592508 1 -1.182053 0 -0.31546 -0.576859 0 2.381517 0
119
+ O O85 1 0.26423852 0.99733977 0.44420135 1 -1.122545 0 -0.318362 -0.531974 0 2.209266 0
120
+ O O86 1 0.14389618 0.81953015 0.99959261 1 -1.133509 0 -0.316669 -0.529942 0 2.233161 0
121
+ O O87 1 0.47869454 0.81652755 0.99997980 1 -1.173999 0 -0.308868 -0.564043 0 2.332318 0
122
+ O O88 1 0.64381242 0.99476524 0.94483429 1 -1.122162 0 -0.31794 -0.530816 0 2.213512 0
123
+ O O89 1 0.30993281 0.99565122 0.94539906 1 -1.18063 0 -0.315247 -0.576143 0 2.374774 0
124
+ O O90 1 0.48414531 0.17442944 0.00000971 1 -1.158158 0 -0.31023 -0.565644 0 2.359997 0
125
+ O O91 1 0.14987986 0.17390793 0.99963065 1 -1.125006 0 -0.315938 -0.526473 0 2.233813 0
126
+ O O92 1 0.30916776 0.99568073 0.05427467 1 -1.183555 0 -0.314396 -0.575183 0 2.374403 0
127
+ O O93 1 0.64308261 0.99471317 0.05557386 1 -1.119848 0 -0.318422 -0.531052 0 2.214273 0
128
+ F F94 1 0.22954082 0.38759123 0.49901266 1 -0.62923 0 -0.086192 -0.12645 0 1.398418 0
129
+ F F95 1 0.67297500 0.38419737 0.99926336 1 -0.624645 0 -0.086007 -0.126917 0 1.399347 0
qmof_database/relaxed_structures/qmof-2530fd3.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnSiH16C24N4(O2F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.65384972
5
+ _cell_length_b 14.00920517
6
+ _cell_length_c 14.00931149
7
+ _cell_angle_alpha 90.01662986
8
+ _cell_angle_beta 89.85661867
9
+ _cell_angle_gamma 89.85616160
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnSiH16C24N4(O2F3)2
12
+ _chemical_formula_sum 'Zn1 Si1 H16 C24 N4 O4 F6'
13
+ _cell_volume 1502.12982965
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.50001531 0.49999655 0.50000027 1 1.378682 0 0.703296 0.751308 0 2.333457 0
35
+ Si Si1 1 0.00001384 0.50000035 0.50000299 1 3.164081 0 0.259905 1.717493 0 3.958109 0
36
+ H H2 1 0.22712232 0.65983160 0.49975608 1 0.185856 0 0.116044 0.10656 0 1.052911 0
37
+ H H3 1 0.20673688 0.83628751 0.49977358 1 0.128236 0 0.113524 0.126059 0 0.98747 0
38
+ H H4 1 0.77254241 0.66698426 0.50013893 1 0.213783 0 0.12343 0.12749 0 1.026665 0
39
+ H H5 1 0.22748964 0.33301312 0.49980308 1 0.213388 0 0.123423 0.127337 0 1.026771 0
40
+ H H6 1 0.77290943 0.34015581 0.50032512 1 0.185742 0 0.116032 0.106703 0 1.052656 0
41
+ H H7 1 0.79328175 0.16369563 0.50033761 1 0.128135 0 0.113527 0.125973 0 0.987746 0
42
+ H H8 1 0.22712733 0.49978436 0.65983494 1 0.186322 0 0.116058 0.106442 0 1.052711 0
43
+ H H9 1 0.20673804 0.49976763 0.83628875 1 0.128287 0 0.113504 0.126005 0 0.987547 0
44
+ H H10 1 0.77254480 0.50019029 0.66699016 1 0.213278 0 0.123482 0.127379 0 1.026725 0
45
+ H H11 1 0.22747784 0.49986063 0.33301253 1 0.214006 0 0.123389 0.127285 0 1.026737 0
46
+ H H12 1 0.77289692 0.50013880 0.34016417 1 0.185945 0 0.116093 0.106674 0 1.052722 0
47
+ H H13 1 0.79327582 0.50013411 0.16370751 1 0.127648 0 0.113513 0.125941 0 0.987232 0
48
+ H H14 1 0.78220871 0.92105293 0.50004736 1 0.577717 0 0.322916 0.347422 0 0.911935 0
49
+ H H15 1 0.21780495 0.07894303 0.49993677 1 0.57768 0 0.322933 0.347436 0 0.911718 0
50
+ H H16 1 0.78220002 0.50004018 0.92106193 1 0.577643 0 0.322839 0.347228 0 0.912111 0
51
+ H H17 1 0.21780311 0.49997150 0.07894149 1 0.577672 0 0.322892 0.347332 0 0.911961 0
52
+ C C18 1 0.34497133 0.70295704 0.49981921 1 0.456253 0 0.037489 0.065963 0 3.94195 0
53
+ C C19 1 0.33437482 0.80168516 0.49983226 1 -0.009768 0 -0.075552 -0.141134 0 3.939662 0
54
+ C C20 1 0.48880721 0.85589334 0.49995133 1 0.108008 0 -0.008 0.02577 0 4.156403 0
55
+ C C21 1 0.65000990 0.80601596 0.50004775 1 0.472448 0 0.096788 0.237599 0 4.027471 0
56
+ C C22 1 0.64934778 0.70621124 0.50007718 1 0.560199 0 0.046559 -0.013606 0 3.866749 0
57
+ C C23 1 0.49093829 0.95657506 0.49999955 1 -0.145815 0 -0.03651 -0.102052 0 4.148404 0
58
+ C C24 1 0.50906733 0.04341736 0.50007739 1 -0.375755 0 -0.036287 -0.101823 0 4.148426 0
59
+ C C25 1 0.51120759 0.14409764 0.50011132 1 0.108831 0 -0.008088 0.02553 0 4.156747 0
60
+ C C26 1 0.35000893 0.19398072 0.49996065 1 0.474237 0 0.096677 0.2375 0 4.027961 0
61
+ C C27 1 0.35068156 0.29378329 0.49990908 1 0.560842 0 0.046454 -0.013515 0 3.866887 0
62
+ C C28 1 0.65505392 0.29703250 0.50024701 1 0.456069 0 0.037479 0.065776 0 3.941203 0
63
+ C C29 1 0.66563994 0.19830011 0.50025323 1 -0.010863 0 -0.075372 -0.140757 0 3.939471 0
64
+ C C30 1 0.34497927 0.49984651 0.70296174 1 0.45588 0 0.037485 0.066038 0 3.941415 0
65
+ C C31 1 0.33438092 0.49983746 0.80168980 1 -0.009901 0 -0.075405 -0.140903 0 3.939542 0
66
+ C C32 1 0.48881506 0.49994477 0.85588933 1 0.108208 0 -0.00795 0.025795 0 4.156923 0
67
+ C C33 1 0.65000426 0.50006084 0.80601840 1 0.472632 0 0.096645 0.237514 0 4.027744 0
68
+ C C34 1 0.64935048 0.50011454 0.70621943 1 0.560882 0 0.0465 -0.01347 0 3.866569 0
69
+ C C35 1 0.49094307 0.49994944 0.95656457 1 -0.145248 0 -0.036397 -0.102037 0 4.147303 0
70
+ C C36 1 0.50907462 0.49998799 0.04343311 1 -0.376395 0 -0.036506 -0.102042 0 4.147256 0
71
+ C C37 1 0.51120258 0.50000979 0.14411264 1 0.108672 0 -0.007835 0.025721 0 4.156913 0
72
+ C C38 1 0.35000937 0.49993441 0.19398287 1 0.473234 0 0.096633 0.237406 0 4.027997 0
73
+ C C39 1 0.35066832 0.49989927 0.29378397 1 0.560443 0 0.046502 -0.013428 0 3.866485 0
74
+ C C40 1 0.65504101 0.50009949 0.29703595 1 0.456273 0 0.037368 0.065336 0 3.941615 0
75
+ C C41 1 0.66563155 0.50009427 0.19830932 1 -0.010089 0 -0.075391 -0.140508 0 3.939513 0
76
+ N N42 1 0.49974370 0.65623556 0.49996544 1 -1.248032 0 -0.308101 -0.202857 0 3.528816 0
77
+ N N43 1 0.50028950 0.34375540 0.50005081 1 -1.247595 0 -0.307947 -0.202743 0 3.528541 0
78
+ N N44 1 0.49974213 0.50000169 0.65624238 1 -1.248278 0 -0.308117 -0.202891 0 3.528414 0
79
+ N N45 1 0.50027022 0.49998357 0.34375889 1 -1.248733 0 -0.307987 -0.202454 0 3.527893 0
80
+ O O46 1 0.80606256 0.85227895 0.50011460 1 -1.088926 0 -0.339137 -0.414919 0 2.261593 0
81
+ O O47 1 0.19395504 0.14771844 0.49986240 1 -1.09065 0 -0.33917 -0.41497 0 2.261453 0
82
+ O O48 1 0.80605856 0.50012235 0.85228709 1 -1.089347 0 -0.339125 -0.414814 0 2.261598 0
83
+ O O49 1 0.19395108 0.49989718 0.14771775 1 -1.089608 0 -0.339144 -0.414862 0 2.261591 0
84
+ F F50 1 0.22905976 0.49829114 0.49829143 1 -0.813523 0 -0.189361 -0.491442 0 1.384094 0
85
+ F F51 1 0.77096691 0.50170839 0.50171197 1 -0.813455 0 -0.189345 -0.491446 0 1.384137 0
86
+ F F52 1 0.00000801 0.58576080 0.41423535 1 -0.822784 0 -0.235577 -0.533698 0 1.096188 0
87
+ F F53 1 0.00001837 0.41423919 0.58576991 1 -0.822739 0 -0.23557 -0.533725 0 1.096222 0
88
+ F F54 1 0.00238192 0.58577779 0.58577406 1 -0.824894 0 -0.235761 -0.533961 0 1.096643 0
89
+ F F55 1 0.99764344 0.41422103 0.41423148 1 -0.824806 0 -0.235745 -0.533961 0 1.096522 0
qmof_database/relaxed_structures/qmof-25d93fb.cif ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C22N4O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.66489209
5
+ _cell_length_b 13.94217061
6
+ _cell_length_c 13.94228653
7
+ _cell_angle_alpha 100.48656509
8
+ _cell_angle_beta 98.28886430
9
+ _cell_angle_gamma 98.28855505
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C22N4O5
12
+ _chemical_formula_sum 'Cd4 H64 C88 N16 O20'
13
+ _cell_volume 2358.45030800
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.42341396 0.31619067 0.42002637 1 1.257631 0 0.761157 0.862996 0 2.163658 0
35
+ Cd Cd1 1 0.07659367 0.57997373 0.68381293 1 1.257639 0 0.761226 0.86309 0 2.163522 0
36
+ Cd Cd2 1 0.57658883 0.68381495 0.57997782 1 1.25763 0 0.761176 0.863015 0 2.163622 0
37
+ Cd Cd3 1 0.92341252 0.42002456 0.31619478 1 1.257648 0 0.761211 0.863042 0 2.163655 0
38
+ H H4 1 0.61258920 0.15403731 0.63982413 1 0.114876 0 0.105448 0.115711 0 0.998077 0
39
+ H H5 1 0.68323713 0.05149233 0.75661769 1 0.043025 0 0.098842 0.101768 0 1.002934 0
40
+ H H6 1 0.83992522 0.00024433 0.85013058 1 0.038917 0 0.086296 0.074646 0 1.06636 0
41
+ H H7 1 0.02845364 0.06374711 0.83028064 1 0.049368 0 0.089215 0.082276 0 1.04395 0
42
+ H H8 1 0.06010865 0.17322059 0.71210106 1 0.08702 0 0.102734 0.106205 0 0.988832 0
43
+ H H9 1 0.98613569 0.25338759 0.57925555 1 0.06848 0 0.105468 0.113581 0 1.012182 0
44
+ H H10 1 0.36218919 0.11618928 0.48195409 1 0.15911 0 0.121172 0.108646 0 0.999985 0
45
+ H H11 1 0.20323751 0.99898160 0.51042979 1 0.12115 0 0.113753 0.124123 0 1.008739 0
46
+ H H12 1 0.99393522 0.18272609 0.39019979 1 0.138516 0 0.111485 0.126917 0 1.014168 0
47
+ H H13 1 0.16150552 0.29474468 0.37118745 1 0.138603 0 0.119665 0.101494 0 1.014162 0
48
+ H H14 1 0.59982617 0.19145827 0.32268753 1 0.145864 0 0.119178 0.103257 0 1.032246 0
49
+ H H15 1 0.61487729 0.06928527 0.17164448 1 0.101853 0 0.115567 0.123198 0 1.010468 0
50
+ H H16 1 0.29187553 0.09714411 0.04460481 1 0.103137 0 0.110547 0.112667 0 1.018741 0
51
+ H H17 1 0.28952932 0.21983170 0.20286337 1 0.131014 0 0.116755 0.096257 0 1.030659 0
52
+ H H18 1 0.45873984 0.46582532 0.59239801 1 0.667121 0 0.285118 0.384406 0 0.96124 0
53
+ H H19 1 0.35864960 0.48502515 0.52555061 1 0.626124 0 0.307484 0.4053 0 0.893008 0
54
+ H H20 1 0.88740696 0.36017145 0.84595180 1 0.115253 0 0.105416 0.115699 0 0.998081 0
55
+ H H21 1 0.81676322 0.24338464 0.94849635 1 0.042832 0 0.098853 0.101762 0 1.002895 0
56
+ H H22 1 0.66008120 0.14987691 0.99974820 1 0.038931 0 0.086298 0.074614 0 1.066441 0
57
+ H H23 1 0.47155355 0.16973291 0.93625233 1 0.049551 0 0.089208 0.082251 0 1.044036 0
58
+ H H24 1 0.43988953 0.28791517 0.82678082 1 0.086834 0 0.102743 0.106188 0 0.988762 0
59
+ H H25 1 0.51386724 0.42075467 0.74660797 1 0.068985 0 0.105445 0.113527 0 1.012309 0
60
+ H H26 1 0.13781434 0.51804586 0.88380482 1 0.159198 0 0.121197 0.108748 0 0.999999 0
61
+ H H27 1 0.29676517 0.48956592 0.00101220 1 0.120738 0 0.113736 0.124109 0 1.008591 0
62
+ H H28 1 0.50607201 0.60980474 0.81728076 1 0.138665 0 0.111482 0.126912 0 1.014132 0
63
+ H H29 1 0.33849960 0.62882019 0.70526026 1 0.138718 0 0.119668 0.101449 0 1.014191 0
64
+ H H30 1 0.90018229 0.67731103 0.80853948 1 0.146085 0 0.119148 0.103288 0 1.03228 0
65
+ H H31 1 0.88512208 0.82835014 0.93071110 1 0.101959 0 0.11558 0.123219 0 1.010528 0
66
+ H H32 1 0.20812413 0.95540011 0.90286532 1 0.081243 0 0.11052 0.112631 0 1.018795 0
67
+ H H33 1 0.21047565 0.79714244 0.78017679 1 0.131033 0 0.116788 0.096179 0 1.030741 0
68
+ H H34 1 0.04126756 0.40760302 0.53418254 1 0.667196 0 0.285096 0.384347 0 0.96132 0
69
+ H H35 1 0.14135320 0.47444804 0.51497275 1 0.626087 0 0.307485 0.405241 0 0.893072 0
70
+ H H36 1 0.38740973 0.84595643 0.36017614 1 0.114915 0 0.105443 0.11571 0 0.998113 0
71
+ H H37 1 0.31676260 0.94850141 0.24338268 1 0.043087 0 0.098842 0.101778 0 1.002868 0
72
+ H H38 1 0.16007856 0.99975390 0.14987322 1 0.038774 0 0.086299 0.074602 0 1.066441 0
73
+ H H39 1 0.97154933 0.93625109 0.16972162 1 0.049411 0 0.089184 0.082256 0 1.043976 0
74
+ H H40 1 0.93989069 0.82677536 0.28789820 1 0.087008 0 0.102716 0.106192 0 0.98877 0
75
+ H H41 1 0.01386488 0.74661058 0.42074424 1 0.068472 0 0.105471 0.113577 0 1.012247 0
76
+ H H42 1 0.63781088 0.88381043 0.51804947 1 0.15914 0 0.12117 0.108683 0 0.999981 0
77
+ H H43 1 0.79676073 0.00101279 0.48956477 1 0.12068 0 0.113761 0.124122 0 1.008562 0
78
+ H H44 1 0.00606615 0.81727211 0.60980226 1 0.13855 0 0.111471 0.126892 0 1.014117 0
79
+ H H45 1 0.83849230 0.70525575 0.62881523 1 0.138671 0 0.119649 0.101494 0 1.014112 0
80
+ H H46 1 0.40017262 0.80854729 0.67731254 1 0.145933 0 0.119179 0.103288 0 1.032183 0
81
+ H H47 1 0.38511749 0.93072025 0.82835292 1 0.101676 0 0.115542 0.123174 0 1.010456 0
82
+ H H48 1 0.70811285 0.90285278 0.95540610 1 0.103153 0 0.1106 0.112704 0 1.018729 0
83
+ H H49 1 0.71046120 0.78016810 0.79714472 1 0.131187 0 0.116836 0.096319 0 1.03065 0
84
+ H H50 1 0.54126453 0.53418026 0.40760351 1 0.667165 0 0.285121 0.384329 0 0.961326 0
85
+ H H51 1 0.64135190 0.51497376 0.47444942 1 0.6261 0 0.307478 0.405221 0 0.893095 0
86
+ H H52 1 0.11258769 0.63982508 0.15403763 1 0.114832 0 0.105444 0.115728 0 0.998118 0
87
+ H H53 1 0.18323310 0.75660814 0.05149052 1 0.043013 0 0.098796 0.101716 0 1.00289 0
88
+ H H54 1 0.33991080 0.85012251 0.00023778 1 0.038943 0 0.086283 0.074596 0 1.066456 0
89
+ H H55 1 0.52843933 0.83027104 0.06373954 1 0.049493 0 0.089211 0.082258 0 1.044183 0
90
+ H H56 1 0.56010485 0.71209249 0.17321186 1 0.087033 0 0.102777 0.106272 0 0.988732 0
91
+ H H57 1 0.48612653 0.57924558 0.25338339 1 0.068823 0 0.105486 0.113554 0 1.012178 0
92
+ H H58 1 0.86219460 0.48195443 0.11618995 1 0.159016 0 0.121183 0.108719 0 1.000018 0
93
+ H H59 1 0.70323800 0.51042924 0.99898456 1 0.121124 0 0.113749 0.124132 0 1.008745 0
94
+ H H60 1 0.49393815 0.39019349 0.18272386 1 0.138869 0 0.111491 0.126924 0 1.014151 0
95
+ H H61 1 0.66151379 0.37118244 0.29474264 1 0.138665 0 0.119693 0.101585 0 1.014021 0
96
+ H H62 1 0.09982116 0.32269385 0.19146467 1 0.146007 0 0.11916 0.103312 0 1.032301 0
97
+ H H63 1 0.11487885 0.17165835 0.06928758 1 0.101963 0 0.115557 0.12316 0 1.010507 0
98
+ H H64 1 0.79187927 0.04460034 0.09713880 1 0.102988 0 0.110547 0.112715 0 1.018702 0
99
+ H H65 1 0.78952857 0.20285805 0.21982959 1 0.131057 0 0.11677 0.096217 0 1.030708 0
100
+ H H66 1 0.95873395 0.59239590 0.46581821 1 0.667168 0 0.285108 0.384341 0 0.961323 0
101
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102
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103
+ C C69 1 0.71083279 0.23230450 0.55717967 1 -0.041835 0 -0.00785 -0.030547 0 3.923264 0
104
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105
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106
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107
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108
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109
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110
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111
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112
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113
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114
+ C C80 1 0.27895673 0.12803327 0.46407445 1 0.43105 0 0.047895 0.098346 0 3.930087 0
115
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116
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117
+ C C83 1 0.07435707 0.16629515 0.41170137 1 -0.078831 0 -0.072959 -0.180947 0 3.907571 0
118
+ C C84 1 0.16648996 0.22815107 0.40106802 1 0.51565 0 0.051103 0.105133 0 3.923529 0
119
+ C C85 1 0.53255174 0.16797158 0.26027838 1 0.536294 0 0.056608 0.110835 0 3.911953 0
120
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121
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122
+ C C88 1 0.36098606 0.11673047 0.10526040 1 -0.085487 0 -0.0716 -0.179039 0 3.911667 0
123
+ C C89 1 0.35878813 0.18319378 0.19221709 1 0.512319 0 0.05136 0.097506 0 3.937286 0
124
+ C C90 1 0.88505550 0.48967033 0.72943288 1 1.572341 0 0.189342 0.562987 0 4.229141 0
125
+ C C91 1 0.78916874 0.44281811 0.76768626 1 -0.041815 0 -0.007887 -0.030746 0 3.923291 0
126
+ C C92 1 0.80533091 0.37383010 0.82570896 1 -0.009891 0 -0.079198 -0.139325 0 3.933162 0
127
+ C C93 1 0.71847226 0.32013698 0.85826720 1 -0.028266 0 -0.007664 0.068879 0 4.013368 0
128
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129
+ C C95 1 0.64696113 0.20102105 0.95039601 1 -0.038818 0 -0.103402 -0.093454 0 4.036933 0
130
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131
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132
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133
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134
+ C C100 1 0.68223832 0.46313786 0.74298002 1 -0.037117 0 -0.010553 -0.038349 0 3.949485 0
135
+ C C101 1 0.66184371 0.55263087 0.70296844 1 1.576877 0 0.203182 0.580327 0 4.213797 0
136
+ C C102 1 0.22104634 0.53592749 0.87196519 1 0.430995 0 0.047802 0.098126 0 3.930181 0
137
+ C C103 1 0.30824561 0.51988188 0.93589332 1 0.036124 0 -0.073547 -0.184741 0 3.928361 0
138
+ C C104 1 0.41260894 0.54576720 0.91565183 1 0.330685 0 0.104539 0.19577 0 4.041351 0
139
+ C C105 1 0.42564763 0.58830382 0.83371046 1 -0.079114 0 -0.072971 -0.18096 0 3.907896 0
140
+ C C106 1 0.33351839 0.59893546 0.77185325 1 0.515554 0 0.051116 0.10517 0 3.923648 0
141
+ C C107 1 0.96745230 0.73972087 0.83202684 1 0.53601 0 0.056537 0.110618 0 3.91192 0
142
+ C C108 1 0.95811697 0.82386881 0.89868145 1 -0.009057 0 -0.073275 -0.182332 0 3.902883 0
143
+ C C109 1 0.04510401 0.90356526 0.92385155 1 0.304646 0 0.103275 0.190659 0 4.041691 0
144
+ C C110 1 0.13901418 0.89474259 0.88327543 1 -0.06377 0 -0.071427 -0.178828 0 3.911554 0
145
+ C C111 1 0.14121269 0.80778549 0.81681088 1 0.512515 0 0.051297 0.097541 0 3.937199 0
146
+ C C112 1 0.38505352 0.72943778 0.48966803 1 1.572163 0 0.189185 0.562788 0 4.229445 0
147
+ C C113 1 0.28916670 0.76769219 0.44282045 1 -0.04185 0 -0.00787 -0.030663 0 3.923226 0
148
+ C C114 1 0.30533168 0.82571423 0.37383205 1 -0.009371 0 -0.079273 -0.139339 0 3.9332 0
149
+ C C115 1 0.21847207 0.85827166 0.32013540 1 -0.028286 0 -0.007575 0.068831 0 4.013406 0
150
+ C C116 1 0.23434958 0.92222501 0.25320220 1 -0.038681 0 -0.088725 -0.121404 0 3.980091 0
151
+ C C117 1 0.14696336 0.95039766 0.20101718 1 -0.038499 0 -0.103463 -0.093543 0 4.037079 0
152
+ C C118 1 0.04012711 0.91469570 0.21226946 1 0.001118 0 -0.102108 -0.086622 0 4.041928 0
153
+ C C119 1 0.02204404 0.85327953 0.27760482 1 -0.103039 0 -0.091114 -0.127455 0 3.986323 0
154
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155
+ C C121 1 0.09550663 0.76793641 0.40652804 1 0.021906 0 -0.083622 -0.146907 0 3.935413 0
156
+ C C122 1 0.18223316 0.74298783 0.46313728 1 -0.037493 0 -0.010512 -0.038373 0 3.94956 0
157
+ C C123 1 0.16183732 0.70296597 0.55262800 1 1.577507 0 0.203072 0.580003 0 4.214354 0
158
+ C C124 1 0.72104602 0.87196792 0.53592971 1 0.430838 0 0.047817 0.098206 0 3.930084 0
159
+ C C125 1 0.80824317 0.93589390 0.51988129 1 0.036058 0 -0.073537 -0.184644 0 3.928125 0
160
+ C C126 1 0.91260586 0.91564945 0.54576383 1 0.330842 0 0.104421 0.195575 0 4.041331 0
161
+ C C127 1 0.92563967 0.83370381 0.58830164 1 -0.078939 0 -0.072929 -0.180967 0 3.907853 0
162
+ C C128 1 0.83351211 0.77185081 0.59893330 1 0.515511 0 0.051157 0.105245 0 3.92364 0
163
+ C C129 1 0.46744597 0.83203252 0.73972274 1 0.536295 0 0.056623 0.110925 0 3.911547 0
164
+ C C130 1 0.45811056 0.89868816 0.82386931 1 -0.009044 0 -0.073214 -0.182352 0 3.902693 0
165
+ C C131 1 0.54509194 0.92384630 0.90356843 1 0.304672 0 0.103331 0.190674 0 4.041567 0
166
+ C C132 1 0.63900258 0.88326784 0.89474720 1 -0.085926 0 -0.07154 -0.178864 0 3.911645 0
167
+ C C133 1 0.64120385 0.81680529 0.80779178 1 0.512484 0 0.051166 0.097311 0 3.937404 0
168
+ C C134 1 0.11494488 0.51033523 0.27056739 1 1.572298 0 0.189269 0.56293 0 4.229234 0
169
+ C C135 1 0.21082780 0.55717994 0.23230581 1 -0.041973 0 -0.007847 -0.030644 0 3.923185 0
170
+ C C136 1 0.19466286 0.62617017 0.17428385 1 -0.009432 0 -0.079271 -0.139447 0 3.933498 0
171
+ C C137 1 0.28152219 0.67985435 0.14172133 1 -0.027612 0 -0.007533 0.068819 0 4.013568 0
172
+ C C138 1 0.26564620 0.74679078 0.07776720 1 -0.038818 0 -0.088753 -0.121232 0 3.980047 0
173
+ C C139 1 0.35303010 0.79897845 0.04959418 1 -0.038452 0 -0.103367 -0.093553 0 4.036928 0
174
+ C C140 1 0.45986731 0.78772411 0.08529907 1 0.001283 0 -0.10221 -0.08669 0 4.042167 0
175
+ C C141 1 0.47794865 0.72239029 0.14671482 1 -0.10329 0 -0.091205 -0.127665 0 3.986379 0
176
+ C C142 1 0.38967740 0.66622518 0.17511511 1 -0.042294 0 -0.007297 0.073776 0 4.016779 0
177
+ C C143 1 0.40448521 0.59346522 0.23205920 1 0.021547 0 -0.083592 -0.146902 0 3.93522 0
178
+ C C144 1 0.31775967 0.53685944 0.25701212 1 -0.036548 0 -0.010456 -0.03824 0 3.949464 0
179
+ C C145 1 0.33815746 0.44737468 0.29703122 1 1.576152 0 0.203179 0.58036 0 4.213889 0
180
+ C C146 1 0.77896328 0.46407214 0.12803458 1 0.43183 0 0.047818 0.098094 0 3.930117 0
181
+ C C147 1 0.69175705 0.48011473 0.06410217 1 0.035372 0 -0.073555 -0.184639 0 3.928199 0
182
+ C C148 1 0.58739830 0.45423246 0.08434979 1 0.330896 0 0.104406 0.195463 0 4.041562 0
183
+ C C149 1 0.57436295 0.41169663 0.16629387 1 -0.079137 0 -0.072875 -0.180914 0 3.90781 0
184
+ C C150 1 0.66649364 0.40106422 0.22814971 1 0.515553 0 0.051041 0.105091 0 3.923535 0
185
+ C C151 1 0.03255022 0.26028330 0.16797851 1 0.536001 0 0.056572 0.110681 0 3.91215 0
186
+ C C152 1 0.04188528 0.17613822 0.10131859 1 -0.009604 0 -0.073279 -0.182282 0 3.902944 0
187
+ C C153 1 0.95489985 0.09644180 0.07615014 1 0.305269 0 0.103423 0.190874 0 4.04161 0
188
+ C C154 1 0.86098951 0.10525935 0.11672969 1 -0.085648 0 -0.071557 -0.179145 0 3.911637 0
189
+ C C155 1 0.85879048 0.19221793 0.18319443 1 0.512758 0 0.051381 0.097649 0 3.937333 0
190
+ N N156 1 0.26675581 0.20911115 0.42649176 1 -1.225307 0 -0.3222 -0.229525 0 3.494481 0
191
+ N N157 1 0.44306586 0.20880789 0.26773820 1 -1.202119 0 -0.310982 -0.230078 0 3.453289 0
192
+ N N158 1 0.45457679 0.01224861 0.00490481 1 -0.438415 0 -0.130035 -0.11628 0 3.270557 0
193
+ N N159 1 0.99201929 0.02465887 0.46665852 1 -0.492518 0 -0.128345 -0.113324 0 3.255571 0
194
+ N N160 1 0.23324928 0.57351422 0.79088921 1 -1.22533 0 -0.322169 -0.229466 0 3.494359 0
195
+ N N161 1 0.05694189 0.73226294 0.79119506 1 -1.202196 0 -0.310953 -0.229963 0 3.453077 0
196
+ N N162 1 0.04542095 0.99509997 0.98775438 1 -0.485665 0 -0.130051 -0.116194 0 3.270418 0
197
+ N N163 1 0.50798217 0.53333935 0.97534165 1 -0.492992 0 -0.128335 -0.11339 0 3.255398 0
198
+ N N164 1 0.73324456 0.79089010 0.57351569 1 -1.225142 0 -0.322158 -0.229519 0 3.494336 0
199
+ N N165 1 0.55693333 0.79119556 0.73226803 1 -1.201795 0 -0.310962 -0.230105 0 3.453052 0
200
+ N N166 1 0.54541587 0.98775409 0.99510045 1 -0.485558 0 -0.130069 -0.116224 0 3.270393 0
201
+ N N167 1 0.00798085 0.97533704 0.53333869 1 -0.436478 0 -0.128239 -0.113201 0 3.255585 0
202
+ N N168 1 0.76676170 0.42648834 0.20910907 1 -1.225977 0 -0.322149 -0.229431 0 3.494503 0
203
+ N N169 1 0.94306182 0.26773906 0.20881366 1 -1.202478 0 -0.311009 -0.230059 0 3.453437 0
204
+ N N170 1 0.95458052 0.00490711 0.01224844 1 -0.438182 0 -0.130027 -0.116276 0 3.270434 0
205
+ N N171 1 0.49202091 0.46665519 0.02466216 1 -0.436096 0 -0.128231 -0.113073 0 3.255337 0
206
+ O O172 1 0.52230268 0.21434545 0.49796239 1 -1.167605 0 -0.343761 -0.577254 0 2.209651 0
207
+ O O173 1 0.62645365 0.35492271 0.48713400 1 -1.178067 0 -0.331759 -0.562931 0 2.156698 0
208
+ O O174 1 0.76997394 0.27051781 0.36857884 1 -1.188109 0 -0.316497 -0.56181 0 2.208425 0
209
+ O O175 1 0.93079975 0.35315946 0.45373647 1 -1.176019 0 -0.330431 -0.582471 0 2.364081 0
210
+ O O176 1 0.38622675 0.43177053 0.55306272 1 -1.254196 0 -0.590375 -0.742479 0 2.00178 0
211
+ O O177 1 0.97770176 0.50203640 0.78564724 1 -1.167554 0 -0.343786 -0.577391 0 2.209604 0
212
+ O O178 1 0.87355793 0.51286299 0.64507307 1 -1.178154 0 -0.331785 -0.562894 0 2.156785 0
213
+ O O179 1 0.73004227 0.63142003 0.72947540 1 -1.187725 0 -0.316464 -0.561838 0 2.20834 0
214
+ O O180 1 0.56920101 0.54628008 0.64684445 1 -1.176271 0 -0.330325 -0.582388 0 2.363834 0
215
+ O O181 1 0.11378138 0.44693860 0.56823102 1 -1.254371 0 -0.590391 -0.742397 0 2.001833 0
216
+ O O182 1 0.47769656 0.78565416 0.50203532 1 -1.167539 0 -0.343768 -0.577278 0 2.209559 0
217
+ O O183 1 0.37355147 0.64507842 0.51286687 1 -1.178037 0 -0.33167 -0.562829 0 2.156875 0
218
+ O O184 1 0.23002855 0.72947370 0.63142081 1 -1.188102 0 -0.316402 -0.56163 0 2.208484 0
219
+ O O185 1 0.06919874 0.64684031 0.54627049 1 -1.176108 0 -0.330313 -0.582264 0 2.364078 0
220
+ O O186 1 0.61377838 0.56823064 0.44694031 1 -1.254366 0 -0.590388 -0.742334 0 2.001862 0
221
+ O O187 1 0.02230416 0.49796473 0.21435373 1 -1.167515 0 -0.343713 -0.577292 0 2.209727 0
222
+ O O188 1 0.12645088 0.48714488 0.35493370 1 -1.178248 0 -0.331817 -0.562974 0 2.156617 0
223
+ O O189 1 0.26995981 0.36858187 0.27052735 1 -1.187566 0 -0.31643 -0.561853 0 2.208343 0
224
+ O O190 1 0.43079661 0.45372773 0.35315728 1 -1.176216 0 -0.330391 -0.582461 0 2.363863 0
225
+ O O191 1 0.88622171 0.55306030 0.43176850 1 -1.254271 0 -0.59039 -0.742406 0 2.001867 0
qmof_database/relaxed_structures/qmof-353020b.cif ADDED
@@ -0,0 +1,165 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H7C9N11O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.76488985
5
+ _cell_length_b 9.76043185
6
+ _cell_length_c 20.20600000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 95.14325683
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H7C9N11O4
12
+ _chemical_formula_sum 'Zn8 H28 C36 N44 O16'
13
+ _cell_volume 1918.07059587
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 0.75000023 0.75000002 0.06784223 1 1.263174 0 0.727099 0.725377 0 2.448738 0
35
+ Zn Zn1 1 0.25000039 0.24999966 0.43213748 1 1.263449 0 0.727149 0.725213 0 2.449155 0
36
+ Zn Zn2 1 0.25000039 0.24999966 0.93215777 1 1.263178 0 0.727085 0.725344 0 2.448764 0
37
+ Zn Zn3 1 0.74999921 0.75000002 0.56786301 1 1.263447 0 0.727151 0.725223 0 2.449153 0
38
+ Zn Zn4 1 0.75000100 0.25000069 0.10949718 1 1.263021 0 0.722966 0.790711 0 2.39467 0
39
+ Zn Zn5 1 0.75000100 0.25000069 0.39038850 1 1.264533 0 0.723159 0.790642 0 2.394924 0
40
+ Zn Zn6 1 0.24999971 0.75000002 0.89050233 1 1.263022 0 0.722958 0.790699 0 2.394709 0
41
+ Zn Zn7 1 0.24999971 0.75000002 0.60961150 1 1.264465 0 0.723182 0.790695 0 2.394878 0
42
+ H H8 1 0.77401264 0.97387618 0.29494952 1 0.146757 0 0.118266 0.133664 0 1.002272 0
43
+ H H9 1 0.72598382 0.52612488 0.29494952 1 0.14681 0 0.118263 0.133653 0 1.002311 0
44
+ H H10 1 0.47377336 0.27396395 0.20504504 1 0.147471 0 0.118265 0.133426 0 1.002139 0
45
+ H H11 1 0.02622760 0.22603744 0.20504553 1 0.147462 0 0.118282 0.133475 0 1.002092 0
46
+ H H12 1 0.22598602 0.02612453 0.70505097 1 0.146801 0 0.118264 0.133664 0 1.00231 0
47
+ H H13 1 0.27401680 0.47387480 0.70505048 1 0.146822 0 0.118244 0.133622 0 1.002321 0
48
+ H H14 1 0.52622726 0.72603573 0.79495496 1 0.147478 0 0.118264 0.133443 0 1.00213 0
49
+ H H15 1 0.97377209 0.77396327 0.79495447 1 0.147491 0 0.118278 0.133464 0 1.002102 0
50
+ H H16 1 0.74999818 0.75000002 0.35853657 1 0.142807 0 0.112626 0.111464 0 1.000557 0
51
+ H H17 1 0.24999946 0.25000069 0.14146293 1 0.14285 0 0.112512 0.111238 0 1.000474 0
52
+ H H18 1 0.25000346 0.24999966 0.64146343 1 0.142821 0 0.112594 0.111394 0 1.000483 0
53
+ H H19 1 0.75000014 0.74999899 0.85853756 1 0.142834 0 0.112516 0.111245 0 1.00046 0
54
+ H H20 1 0.31987269 0.57467375 0.01584925 1 0.494025 0 0.30407 0.311351 0 0.982441 0
55
+ H H21 1 0.18012571 0.92532629 0.01584826 1 0.49403 0 0.30407 0.311353 0 0.982388 0
56
+ H H22 1 0.07467705 0.81981081 0.48420321 1 0.49352 0 0.30417 0.311639 0 0.982305 0
57
+ H H23 1 0.42532238 0.68018923 0.48420321 1 0.493523 0 0.304177 0.311653 0 0.982284 0
58
+ H H24 1 0.68012793 0.42532593 0.98414976 1 0.494024 0 0.304048 0.311303 0 0.982522 0
59
+ H H25 1 0.81987491 0.07467339 0.98415174 1 0.494035 0 0.304076 0.311359 0 0.98238 0
60
+ H H26 1 0.92532255 0.18018887 0.51579630 1 0.493518 0 0.304178 0.311647 0 0.982274 0
61
+ H H27 1 0.57467731 0.31981148 0.51579630 1 0.493525 0 0.304172 0.311653 0 0.982284 0
62
+ H H28 1 0.46512469 0.57822786 0.06415471 1 0.467999 0 0.308265 0.320629 0 0.944062 0
63
+ H H29 1 0.03487287 0.92177423 0.06415322 1 0.467983 0 0.308243 0.320582 0 0.944144 0
64
+ H H30 1 0.07831363 0.96511691 0.43588291 1 0.468525 0 0.308188 0.320506 0 0.944107 0
65
+ H H31 1 0.42168579 0.53488312 0.43588291 1 0.468519 0 0.308193 0.320514 0 0.944101 0
66
+ H H32 1 0.53487602 0.42177285 0.93584529 1 0.468002 0 0.308267 0.320655 0 0.944039 0
67
+ H H33 1 0.96512673 0.07822545 0.93584678 1 0.467984 0 0.308217 0.32053 0 0.944169 0
68
+ H H34 1 0.92168606 0.03488379 0.56411709 1 0.468533 0 0.308184 0.320515 0 0.944132 0
69
+ H H35 1 0.57831389 0.46511759 0.56411709 1 0.468519 0 0.308184 0.320496 0 0.944118 0
70
+ C C36 1 0.78779115 0.99109434 0.15496288 1 1.604484 0 0.214726 0.53188 0 4.224919 0
71
+ C C37 1 0.71221033 0.50890569 0.15496288 1 1.60441 0 0.214754 0.531894 0 4.224879 0
72
+ C C38 1 0.49101408 0.28776275 0.34503464 1 1.604361 0 0.214938 0.532126 0 4.224897 0
73
+ C C39 1 0.00898883 0.21223760 0.34503563 1 1.604332 0 0.214975 0.532128 0 4.224781 0
74
+ C C40 1 0.21220844 0.00890534 0.84503712 1 1.604491 0 0.214744 0.53192 0 4.224948 0
75
+ C C41 1 0.28778824 0.49109399 0.84503712 1 1.604483 0 0.214771 0.531958 0 4.224813 0
76
+ C C42 1 0.50898654 0.71223693 0.65496536 1 1.604356 0 0.214946 0.53211 0 4.224811 0
77
+ C C43 1 0.99101272 0.78776105 0.65496486 1 1.604335 0 0.214971 0.532122 0 4.224842 0
78
+ C C44 1 0.76760008 0.86968257 0.20088687 1 0.440787 0 0.123433 0.122904 0 3.952507 0
79
+ C C45 1 0.73239638 0.63031850 0.20088687 1 0.440798 0 0.123387 0.122867 0 3.952589 0
80
+ C C46 1 0.36963780 0.26757272 0.29911066 1 0.441556 0 0.123318 0.122688 0 3.95266 0
81
+ C C47 1 0.13036400 0.23242661 0.29911116 1 0.441556 0 0.123333 0.122721 0 3.952633 0
82
+ C C48 1 0.23239756 0.13031814 0.79911264 1 0.440785 0 0.123399 0.122857 0 3.9525 0
83
+ C C49 1 0.26760126 0.36968221 0.79911313 1 0.440769 0 0.123422 0.122836 0 3.952621 0
84
+ C C50 1 0.63036272 0.73242593 0.70088934 1 0.441562 0 0.12333 0.122692 0 3.952683 0
85
+ C C51 1 0.86963755 0.76757204 0.70088884 1 0.441548 0 0.123309 0.122668 0 3.952694 0
86
+ C C52 1 0.76459782 0.87460072 0.26992774 1 0.034465 0 -0.056103 -0.105058 0 3.862407 0
87
+ C C53 1 0.73539752 0.62539932 0.26992824 1 0.034423 0 -0.056114 -0.105067 0 3.862372 0
88
+ C C54 1 0.37454889 0.26457410 0.23006879 1 0.033318 0 -0.056048 -0.104559 0 3.861843 0
89
+ C C55 1 0.12545318 0.23542832 0.23006929 1 0.033387 0 -0.056044 -0.104607 0 3.861885 0
90
+ C C56 1 0.23540075 0.12539896 0.73007226 1 0.034408 0 -0.056118 -0.105114 0 3.86244 0
91
+ C C57 1 0.26460105 0.37460036 0.73007275 1 0.034417 0 -0.05609 -0.105052 0 3.862465 0
92
+ C C58 1 0.62545173 0.73542558 0.76993121 1 0.033313 0 -0.056063 -0.104621 0 3.861908 0
93
+ C C59 1 0.87454744 0.76457136 0.76993071 1 0.033357 0 -0.05602 -0.104565 0 3.861885 0
94
+ C C60 1 0.74999725 0.75000105 0.30459072 1 0.01646 0 -0.049573 -0.004276 0 3.893894 0
95
+ C C61 1 0.25000057 0.25000172 0.19541275 1 0.016521 0 -0.049562 -0.004319 0 3.893471 0
96
+ C C62 1 0.25000141 0.24999966 0.69540978 1 0.016472 0 -0.049541 -0.004146 0 3.893841 0
97
+ C C63 1 0.74999902 0.74999796 0.80458775 1 0.016529 0 -0.049561 -0.004293 0 3.893433 0
98
+ C C64 1 0.46941909 0.73144662 0.99722310 1 1.518152 0 0.330363 0.517238 0 4.119007 0
99
+ C C65 1 0.03057931 0.76855341 0.99722261 1 1.517894 0 0.330349 0.517177 0 4.119006 0
100
+ C C66 1 0.23145579 0.96937568 0.50280461 1 1.518426 0 0.330102 0.517235 0 4.119235 0
101
+ C C67 1 0.26854363 0.53062436 0.50280461 1 1.5186 0 0.330127 0.517249 0 4.119369 0
102
+ C C68 1 0.53058153 0.26855306 0.00277591 1 1.518151 0 0.330325 0.517185 0 4.119027 0
103
+ C C69 1 0.96942131 0.23144627 0.00277739 1 1.517867 0 0.330342 0.517197 0 4.118986 0
104
+ C C70 1 0.76854389 0.03062503 0.49719588 1 1.518599 0 0.330111 0.517236 0 4.119222 0
105
+ C C71 1 0.73145606 0.46937635 0.49719539 1 1.518605 0 0.330139 0.517306 0 4.119311 0
106
+ N N72 1 0.74999912 0.74999899 0.16843363 1 -1.294796 0 -0.325994 -0.25682 0 3.625576 0
107
+ N N73 1 0.25000039 0.24999966 0.33155944 1 -1.296562 0 -0.325865 -0.256758 0 3.62631 0
108
+ N N74 1 0.24999936 0.24999966 0.83156637 1 -1.294788 0 -0.325987 -0.256759 0 3.625546 0
109
+ N N75 1 0.75000005 0.74999796 0.66844056 1 -1.296552 0 -0.325867 -0.25674 0 3.626297 0
110
+ N N76 1 0.59656645 0.79199615 0.00935217 1 -0.818215 0 -0.274079 -0.340309 0 3.493392 0
111
+ N N77 1 0.90343103 0.70800491 0.00935118 1 -0.818291 0 -0.274048 -0.340274 0 3.493407 0
112
+ N N78 1 0.29204691 0.09653401 0.49062160 1 -0.819504 0 -0.27408 -0.340398 0 3.49362 0
113
+ N N79 1 0.20795396 0.40346634 0.49062160 1 -0.819512 0 -0.274072 -0.340321 0 3.493716 0
114
+ N N80 1 0.40343324 0.20800456 0.99064783 1 -0.818233 0 -0.274084 -0.340308 0 3.493403 0
115
+ N N81 1 0.09656856 0.29199477 0.99064882 1 -0.818243 0 -0.274076 -0.340339 0 3.493419 0
116
+ N N82 1 0.70795278 0.90346669 0.50937890 1 -0.819505 0 -0.27406 -0.340313 0 3.493603 0
117
+ N N83 1 0.79204573 0.59653437 0.50937791 1 -0.819507 0 -0.274113 -0.340437 0 3.493715 0
118
+ N N84 1 0.62252595 0.89182813 0.96224537 1 -0.093779 0 -0.09921 -0.074153 0 3.279683 0
119
+ N N85 1 0.87747256 0.60817293 0.96224438 1 -0.093759 0 -0.099227 -0.074189 0 3.279727 0
120
+ N N86 1 0.39184421 0.12254538 0.53771652 1 -0.092628 0 -0.099455 -0.074679 0 3.279826 0
121
+ N N87 1 0.10815657 0.37745394 0.53771652 1 -0.092627 0 -0.099481 -0.074753 0 3.279947 0
122
+ N N88 1 0.37747486 0.10817360 0.03775463 1 -0.093725 0 -0.099204 -0.074131 0 3.279671 0
123
+ N N89 1 0.12252806 0.39182675 0.03775562 1 -0.0938 0 -0.099187 -0.074093 0 3.27968 0
124
+ N N90 1 0.60815650 0.87745532 0.46228348 1 -0.092607 0 -0.099479 -0.074766 0 3.279924 0
125
+ N N91 1 0.89184405 0.62254574 0.46228348 1 -0.092637 0 -0.099447 -0.074679 0 3.279827 0
126
+ N N92 1 0.51746053 0.89260273 0.92349352 1 -0.122026 0 -0.105262 -0.076766 0 3.254478 0
127
+ N N93 1 0.98253891 0.60739730 0.92349253 1 -0.122058 0 -0.105248 -0.076731 0 3.254443 0
128
+ N N94 1 0.39256985 0.01749899 0.57651391 1 -0.12245 0 -0.104878 -0.075965 0 3.254102 0
129
+ N N95 1 0.10742990 0.48250034 0.57651391 1 -0.122448 0 -0.10489 -0.075981 0 3.254115 0
130
+ N N96 1 0.48254121 0.10739797 0.07650648 1 -0.122318 0 -0.105241 -0.076738 0 3.254492 0
131
+ N N97 1 0.01746171 0.39260238 0.07650747 1 -0.122006 0 -0.105265 -0.076783 0 3.254517 0
132
+ N N98 1 0.60742983 0.98250172 0.42348609 1 -0.122453 0 -0.104895 -0.075986 0 3.25414 0
133
+ N N99 1 0.89257072 0.51749934 0.42348609 1 -0.122468 0 -0.10491 -0.076006 0 3.254143 0
134
+ N N100 1 0.41849731 0.79293843 0.94375186 1 -0.798274 0 -0.273096 -0.354937 0 3.496069 0
135
+ N N101 1 0.08150118 0.70706264 0.94375087 1 -0.798258 0 -0.27313 -0.35496 0 3.496064 0
136
+ N N102 1 0.29289761 0.91849786 0.55629961 1 -0.798136 0 -0.273187 -0.35526 0 3.496308 0
137
+ N N103 1 0.20710274 0.58150114 0.55629961 1 -0.798311 0 -0.27319 -0.355257 0 3.496268 0
138
+ N N104 1 0.58150433 0.20706125 0.05624715 1 -0.797985 0 -0.273123 -0.354983 0 3.496129 0
139
+ N N105 1 0.91849851 0.29293807 0.05624913 1 -0.798298 0 -0.27311 -0.354939 0 3.496093 0
140
+ N N106 1 0.70710301 0.08150182 0.44370088 1 -0.798315 0 -0.273172 -0.355225 0 3.4963 0
141
+ N N107 1 0.79289797 0.41849957 0.44370039 1 -0.798297 0 -0.273167 -0.355233 0 3.496289 0
142
+ N N108 1 0.40393786 0.63087707 0.03461051 1 -1.238171 0 -0.580914 -0.647299 0 3.287429 0
143
+ N N109 1 0.09606063 0.86912399 0.03460952 1 -1.237815 0 -0.580879 -0.647222 0 3.287438 0
144
+ N N110 1 0.13090182 0.90387920 0.46543452 1 -1.238528 0 -0.580839 -0.647252 0 3.287428 0
145
+ N N111 1 0.36909761 0.59612084 0.46543452 1 -1.238562 0 -0.580839 -0.64726 0 3.287424 0
146
+ N N112 1 0.59606369 0.36912158 0.96538850 1 -1.238183 0 -0.580849 -0.647208 0 3.287497 0
147
+ N N113 1 0.90393906 0.13087672 0.96538998 1 -1.237796 0 -0.580858 -0.647178 0 3.287445 0
148
+ N N114 1 0.86909787 0.09612151 0.53456548 1 -1.238589 0 -0.580826 -0.647246 0 3.287385 0
149
+ N N115 1 0.63090105 0.40387987 0.53456548 1 -1.238523 0 -0.580836 -0.647259 0 3.287414 0
150
+ O O116 1 0.81541331 0.96710228 0.09476789 1 -1.183557 0 -0.309347 -0.550041 0 2.291815 0
151
+ O O117 1 0.68459209 0.53289570 0.09476740 1 -1.183468 0 -0.309355 -0.550046 0 2.291782 0
152
+ O O118 1 0.46703582 0.31544882 0.40522073 1 -1.183088 0 -0.30942 -0.550088 0 2.291947 0
153
+ O O119 1 0.03296821 0.18455256 0.40522122 1 -1.183125 0 -0.309478 -0.550104 0 2.291926 0
154
+ O O120 1 0.18459020 0.03289534 0.90523211 1 -1.183548 0 -0.309345 -0.550034 0 2.291823 0
155
+ O O121 1 0.31540853 0.46710398 0.90523260 1 -1.183539 0 -0.309363 -0.550068 0 2.291733 0
156
+ O O122 1 0.53296582 0.68455086 0.59477927 1 -1.183092 0 -0.309407 -0.550063 0 2.291904 0
157
+ O O123 1 0.96703241 0.81544712 0.59477878 1 -1.183099 0 -0.309492 -0.550131 0 2.291912 0
158
+ O O124 1 0.77301826 0.10863960 0.17928190 1 -1.148051 0 -0.294665 -0.472307 0 2.32554 0
159
+ O O125 1 0.72698160 0.39136076 0.17928289 1 -1.148069 0 -0.294662 -0.472282 0 2.325483 0
160
+ O O126 1 0.60849961 0.27295481 0.32070722 1 -1.148231 0 -0.294787 -0.472487 0 2.325628 0
161
+ O O127 1 0.89150304 0.22704246 0.32070771 1 -1.148092 0 -0.294769 -0.472469 0 2.325597 0
162
+ O O128 1 0.22697929 0.89136008 0.82071711 1 -1.148075 0 -0.294635 -0.472279 0 2.325551 0
163
+ O O129 1 0.27301809 0.60863995 0.82071761 1 -1.14807 0 -0.294676 -0.472315 0 2.325545 0
164
+ O O130 1 0.39150092 0.72704385 0.67929328 1 -1.148157 0 -0.294815 -0.472502 0 2.32562 0
165
+ O O131 1 0.10849860 0.77295722 0.67929179 1 -1.148128 0 -0.294767 -0.472453 0 2.325626 0
qmof_database/relaxed_structures/qmof-3966050.cif ADDED
@@ -0,0 +1,321 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH15C15N3O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.64191375
5
+ _cell_length_b 13.64314265
6
+ _cell_length_c 24.98424432
7
+ _cell_angle_alpha 90.00002477
8
+ _cell_angle_beta 89.99988787
9
+ _cell_angle_gamma 90.01043344
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH15C15N3O2
12
+ _chemical_formula_sum 'Ni8 H120 C120 N24 O16'
13
+ _cell_volume 4650.03187868
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
+ Ni Ni0 1 0.09058075 0.26990282 0.01604249 1 0.883173 0 0.624623 0.457871 0 3.024068 0
35
+ Ni Ni1 1 0.90941906 0.73009644 0.01604452 1 0.883347 0 0.624504 0.457764 0 3.02386 0
36
+ Ni Ni2 1 0.76988841 0.59056183 0.48395267 1 0.883133 0 0.624621 0.457123 0 3.023931 0
37
+ Ni Ni3 1 0.23011040 0.40943783 0.48395333 1 0.883125 0 0.624699 0.457192 0 3.02402 0
38
+ Ni Ni4 1 0.26985472 0.90962993 0.98403733 1 0.88283 0 0.624789 0.457867 0 3.023429 0
39
+ Ni Ni5 1 0.73014883 0.09036867 0.98403900 1 0.882863 0 0.624747 0.457832 0 3.023498 0
40
+ Ni Ni6 1 0.59043569 0.23011461 0.51590086 1 0.883868 0 0.624562 0.457578 0 3.024054 0
41
+ Ni Ni7 1 0.40955640 0.76989460 0.51590261 1 0.883741 0 0.624652 0.457723 0 3.02421 0
42
+ H H8 1 0.17476338 0.15415236 0.96820011 1 0.412338 0 0.252388 0.238524 0 1.050252 0
43
+ H H9 1 0.07335895 0.26478549 0.88569538 1 0.041431 0 0.101451 0.064574 0 0.932123 0
44
+ H H10 1 0.17003448 0.11874435 0.85935872 1 0.03623 0 0.078412 0.113087 0 1.024372 0
45
+ H H11 1 0.04169798 0.09798891 0.84997967 1 0.025894 0 0.087169 0.119845 0 1.012493 0
46
+ H H12 1 0.10340207 0.04429505 0.90543658 1 0.059052 0 0.091156 0.135051 0 0.998034 0
47
+ H H13 1 0.91034110 0.37505737 0.04077927 1 0.116768 0 0.118367 0.0885 0 1.005842 0
48
+ H H14 1 0.83042540 0.43863665 0.12397255 1 0.069725 0 0.102174 0.104876 0 1.032843 0
49
+ H H15 1 0.06585688 0.30539394 0.21392442 1 0.07823 0 0.108116 0.113269 0 0.997636 0
50
+ H H16 1 0.13480252 0.24770306 0.12787095 1 0.150203 0 0.123677 0.108451 0 1.005294 0
51
+ H H17 1 0.83835985 0.47357291 0.21711685 1 0.052865 0 0.101743 0.098935 0 1.004337 0
52
+ H H18 1 0.14971245 0.45537208 0.05089165 1 0.092824 0 0.114077 0.074501 0 1.046054 0
53
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54
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+ C C186 1 0.23456475 0.20425895 0.46160642 1 0.407343 0 0.049138 0.093855 0 3.891216 0
221
+ C C187 1 0.04882384 0.00933825 0.43276231 1 -0.101051 0 -0.085283 -0.125364 0 3.977625 0
222
+ C C188 1 0.19642630 0.02592104 0.06224993 1 1.533544 0 0.208847 0.551331 0 4.096248 0
223
+ C C189 1 0.20047225 0.92379666 0.08696241 1 0.318445 0 -0.019409 0.090152 0 3.981388 0
224
+ C C190 1 0.10941543 0.90087724 0.12006531 1 -0.085493 0 -0.2465 -0.391765 0 3.923868 0
225
+ C C191 1 0.36329860 0.05751363 0.91988676 1 0.395023 0 0.03957 0.076283 0 3.947681 0
226
+ C C192 1 0.39744306 0.10145601 0.87357316 1 0.029662 0 -0.087116 -0.180358 0 3.957403 0
227
+ C C193 1 0.37980098 0.05876553 0.82315338 1 -0.076125 0 -0.001225 0.136657 0 4.052189 0
228
+ C C194 1 0.32380471 0.97165714 0.82331121 1 -0.018973 0 -0.084129 -0.174187 0 3.946444 0
229
+ C C195 1 0.29251282 0.93128165 0.87107012 1 0.434528 0 0.043649 0.075379 0 3.926842 0
230
+ C C196 1 0.41994248 0.10365179 0.77559219 1 0.025917 0 -0.088911 -0.130094 0 3.994688 0
231
+ C C197 1 0.41554700 0.78133037 0.94948146 1 0.481305 0 0.033748 0.047189 0 3.986523 0
232
+ C C198 1 0.46188956 0.69349046 0.93864660 1 -0.043107 0 -0.090376 -0.184526 0 3.961304 0
233
+ C C199 1 0.40759811 0.60544715 0.93914453 1 0.023225 0 -0.000894 0.13874 0 4.047744 0
234
+ C C200 1 0.30655587 0.61412217 0.94985093 1 -0.136186 0 -0.08372 -0.178495 0 3.934137 0
235
+ C C201 1 0.26548772 0.70441654 0.96195619 1 0.540586 0 0.049173 0.094244 0 3.892365 0
236
+ C C202 1 0.45119102 0.50935888 0.93344611 1 -0.106964 0 -0.084989 -0.124584 0 3.976186 0
237
+ C C203 1 0.80357407 0.97407900 0.06225253 1 1.533546 0 0.208835 0.551274 0 4.096345 0
238
+ C C204 1 0.79952730 0.07620193 0.08696480 1 0.31881 0 -0.019358 0.090139 0 3.981455 0
239
+ C C205 1 0.89058253 0.09912578 0.12006682 1 -0.085878 0 -0.246463 -0.391726 0 3.923869 0
240
+ C C206 1 0.63670959 0.94247540 0.91988952 1 0.39489 0 0.039636 0.076444 0 3.947776 0
241
+ C C207 1 0.60256604 0.89853738 0.87357274 1 0.029435 0 -0.08701 -0.180282 0 3.957218 0
242
+ C C208 1 0.62020391 0.94123147 0.82315456 1 -0.0761 0 -0.001268 0.136589 0 4.052207 0
243
+ C C209 1 0.67620164 0.02834206 0.82331293 1 -0.01879 0 -0.084092 -0.174126 0 3.946245 0
244
+ C C210 1 0.70749556 0.06871246 0.87107542 1 0.434267 0 0.043665 0.075342 0 3.926633 0
245
+ C C211 1 0.58006111 0.89634884 0.77559380 1 0.02589 0 -0.08889 -0.130006 0 3.994512 0
246
+ C C212 1 0.58445521 0.21866527 0.94947891 1 0.48142 0 0.033753 0.047165 0 3.986826 0
247
+ C C213 1 0.53811343 0.30650811 0.93864452 1 -0.042623 0 -0.090323 -0.184455 0 3.961193 0
248
+ C C214 1 0.59240635 0.39455142 0.93914401 1 0.023106 0 -0.000862 0.138799 0 4.047703 0
249
+ C C215 1 0.69344708 0.38587421 0.94985031 1 -0.136432 0 -0.083805 -0.178614 0 3.934246 0
250
+ C C216 1 0.73451299 0.29557692 0.96195590 1 0.540335 0 0.049222 0.094258 0 3.892461 0
251
+ C C217 1 0.54881272 0.49064041 0.93344565 1 0.000537 0 -0.085093 -0.124734 0 3.976235 0
252
+ C C218 1 0.47413845 0.30350863 0.43767963 1 1.534498 0 0.209055 0.551642 0 4.097161 0
253
+ C C219 1 0.57628216 0.29948146 0.41297480 1 0.32022 0 -0.018927 0.090926 0 3.98105 0
254
+ C C220 1 0.59917880 0.39055346 0.37989075 1 -0.084727 0 -0.246611 -0.392157 0 3.923572 0
255
+ C C221 1 0.44254826 0.13669601 0.58005695 1 0.394647 0 0.039334 0.075991 0 3.948221 0
256
+ C C222 1 0.39859595 0.10258991 0.62638377 1 0.038311 0 -0.087119 -0.180409 0 3.957311 0
257
+ C C223 1 0.44131288 0.12024665 0.67679472 1 -0.079086 0 -0.001112 0.136624 0 4.052767 0
258
+ C C224 1 0.52843919 0.17622116 0.67662417 1 -0.016024 0 -0.083981 -0.174258 0 3.946542 0
259
+ C C225 1 0.56881402 0.20747055 0.62885365 1 0.43291 0 0.043448 0.075542 0 3.925881 0
260
+ C C226 1 0.39641515 0.08014844 0.72436392 1 -0.079787 0 -0.089075 -0.12992 0 3.994891 0
261
+ C C227 1 0.71870862 0.08445752 0.55051099 1 0.4803 0 0.034092 0.047706 0 3.987198 0
262
+ C C228 1 0.80651978 0.03813822 0.56143462 1 -0.042771 0 -0.090577 -0.184476 0 3.961602 0
263
+ C C229 1 0.89457541 0.09240427 0.56099350 1 0.023359 0 -0.00097 0.139452 0 4.046694 0
264
+ C C230 1 0.88592969 0.19344105 0.55026796 1 -0.137395 0 -0.083435 -0.17858 0 3.933719 0
265
+ C C231 1 0.79565652 0.23449008 0.53807312 1 0.541044 0 0.049242 0.094724 0 3.892595 0
266
+ C C232 1 0.99065839 0.04881749 0.56674827 1 0.000151 0 -0.085244 -0.12515 0 3.976727 0
267
+ C C233 1 0.52585906 0.69650418 0.43768124 1 1.534566 0 0.209046 0.551648 0 4.097078 0
268
+ C C234 1 0.42371252 0.70052106 0.41297733 1 0.302216 0 -0.01897 0.090926 0 3.980709 0
269
+ C C235 1 0.40082260 0.60944611 0.37989168 1 -0.084993 0 -0.246668 -0.392256 0 3.923537 0
270
+ C C236 1 0.55744214 0.86331692 0.58005698 1 0.39479 0 0.039368 0.075976 0 3.948018 0
271
+ C C237 1 0.60139647 0.89741719 0.62638455 1 0.038195 0 -0.087137 -0.180416 0 3.957366 0
272
+ C C238 1 0.55868522 0.87975683 0.67679474 1 -0.078843 0 -0.001059 0.13673 0 4.052455 0
273
+ C C239 1 0.47155378 0.82378525 0.67662588 1 -0.016069 0 -0.083955 -0.174163 0 3.946203 0
274
+ C C240 1 0.43117912 0.79253656 0.62885459 1 0.433287 0 0.043418 0.0755 0 3.925895 0
275
+ C C241 1 0.60358351 0.91985435 0.72436430 1 -0.080967 0 -0.08916 -0.1301 0 3.994836 0
276
+ C C242 1 0.28128555 0.91554365 0.55051010 1 0.480286 0 0.03392 0.047361 0 3.98729 0
277
+ C C243 1 0.19347362 0.96186296 0.56143224 1 -0.042553 0 -0.090386 -0.184256 0 3.961499 0
278
+ C C244 1 0.10541725 0.90759545 0.56099320 1 0.023348 0 -0.001025 0.139364 0 4.046903 0
279
+ C C245 1 0.11406228 0.80655940 0.55026642 1 -0.137404 0 -0.083382 -0.178519 0 3.933696 0
280
+ C C246 1 0.20433622 0.76550816 0.53807229 1 0.541074 0 0.049278 0.094778 0 3.892407 0
281
+ C C247 1 0.00933791 0.95118517 0.56674648 1 -0.107455 0 -0.085236 -0.125038 0 3.97669 0
282
+ N N248 1 0.14967551 0.22098731 0.95434420 1 -1.036367 0 -0.617709 -0.647133 0 3.16395 0
283
+ N N249 1 0.02833231 0.31323616 0.08054638 1 -1.182474 0 -0.349081 -0.190611 0 3.66033 0
284
+ N N250 1 0.21243759 0.31906242 0.03839332 1 -1.171352 0 -0.344074 -0.153174 0 3.698291 0
285
+ N N251 1 0.85032523 0.77901713 0.95434510 1 -1.036331 0 -0.617682 -0.64709 0 3.163901 0
286
+ N N252 1 0.97167312 0.68676242 0.08054954 1 -1.182388 0 -0.349005 -0.1906 0 3.660359 0
287
+ N N253 1 0.78755921 0.68093686 0.03839427 1 -1.171447 0 -0.344083 -0.15315 0 3.698369 0
288
+ N N254 1 0.72091961 0.64964569 0.54564678 1 -1.037194 0 -0.617564 -0.647044 0 3.16376 0
289
+ N N255 1 0.81327413 0.52833376 0.41945839 1 -1.181455 0 -0.348923 -0.190535 0 3.660362 0
290
+ N N256 1 0.81904001 0.71242605 0.46162659 1 -1.170681 0 -0.34405 -0.150503 0 3.694969 0
291
+ N N257 1 0.27907898 0.35035695 0.54564578 1 -1.037267 0 -0.617651 -0.647216 0 3.163766 0
292
+ N N258 1 0.18672565 0.47166511 0.41946151 1 -1.181769 0 -0.349004 -0.19052 0 3.660536 0
293
+ N N259 1 0.18095742 0.28757505 0.46162567 1 -1.170637 0 -0.343998 -0.150421 0 3.694899 0
294
+ N N260 1 0.22068276 0.85058148 0.04570318 1 -1.056704 0 -0.617398 -0.646348 0 3.162884 0
295
+ N N261 1 0.31329209 0.97179109 0.91950905 1 -1.180573 0 -0.34901 -0.190772 0 3.659861 0
296
+ N N262 1 0.31910728 0.78774387 0.96183170 1 -1.173335 0 -0.344311 -0.15313 0 3.697153 0
297
+ N N263 1 0.77931767 0.14941414 0.04570482 1 -1.056759 0 -0.617394 -0.646326 0 3.162938 0
298
+ N N264 1 0.68671317 0.02820013 0.91951195 1 -1.18068 0 -0.349104 -0.190947 0 3.660173 0
299
+ N N265 1 0.68089196 0.21225252 0.96183104 1 -1.173087 0 -0.344293 -0.153048 0 3.697439 0
300
+ N N266 1 0.64949651 0.27925747 0.45423677 1 -1.058907 0 -0.61737 -0.646144 0 3.163212 0
301
+ N N267 1 0.52828418 0.18668717 0.58042355 1 -1.18101 0 -0.348819 -0.190432 0 3.659555 0
302
+ N N268 1 0.71231803 0.18088633 0.53813920 1 -1.171992 0 -0.344505 -0.153795 0 3.697716 0
303
+ N N269 1 0.35049581 0.72074362 0.45423777 1 -1.04094 0 -0.617342 -0.646193 0 3.163039 0
304
+ N N270 1 0.47170621 0.81332283 0.58042565 1 -1.181481 0 -0.348817 -0.190395 0 3.65951 0
305
+ N N271 1 0.28767399 0.81911557 0.53813949 1 -1.171744 0 -0.344557 -0.153772 0 3.697883 0
306
+ O O272 1 0.97133170 0.23203835 0.98720689 1 -1.084877 0 -0.320898 -0.488925 0 2.421812 0
307
+ O O273 1 0.89981475 0.16763976 0.91440984 1 -1.182441 0 -0.30837 -0.52964 0 2.166348 0
308
+ O O274 1 0.02867111 0.76795732 0.98720704 1 -1.084856 0 -0.320876 -0.488917 0 2.421776 0
309
+ O O275 1 0.10018907 0.83235293 0.91440913 1 -1.182417 0 -0.308398 -0.529677 0 2.16629 0
310
+ O O276 1 0.73205363 0.47132194 0.51277644 1 -1.085227 0 -0.321065 -0.489176 0 2.422231 0
311
+ O O277 1 0.66772316 0.39977394 0.58558035 1 -1.182832 0 -0.308425 -0.529866 0 2.166179 0
312
+ O O278 1 0.26794654 0.52867847 0.51277549 1 -1.085256 0 -0.321118 -0.489219 0 2.422242 0
313
+ O O279 1 0.33227528 0.60023020 0.58557774 1 -1.182862 0 -0.308353 -0.529769 0 2.166275 0
314
+ O O280 1 0.23190555 0.02886052 0.01280115 1 -1.085414 0 -0.32083 -0.488904 0 2.421974 0
315
+ O O281 1 0.16725092 0.10041955 0.08552583 1 -1.183462 0 -0.308005 -0.529235 0 2.168276 0
316
+ O O282 1 0.76809720 0.97113801 0.01280338 1 -1.085244 0 -0.320834 -0.488879 0 2.421982 0
317
+ O O283 1 0.83274644 0.89958123 0.08552837 1 -1.183567 0 -0.308035 -0.529218 0 2.168398 0
318
+ O O284 1 0.47119640 0.26805028 0.48713079 1 -1.08588 0 -0.320672 -0.488657 0 2.422153 0
319
+ O O285 1 0.39962888 0.33265055 0.41439940 1 -1.182918 0 -0.308276 -0.529751 0 2.169099 0
320
+ O O286 1 0.52879727 0.73197210 0.48713161 1 -1.085765 0 -0.320593 -0.488608 0 2.42248 0
321
+ O O287 1 0.60037239 0.66736298 0.41440333 1 -1.183028 0 -0.308366 -0.529874 0 2.168843 0
qmof_database/relaxed_structures/qmof-3c60a84.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH28C35(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.63402701
5
+ _cell_length_b 11.99279883
6
+ _cell_length_c 16.44560146
7
+ _cell_angle_alpha 110.19532763
8
+ _cell_angle_beta 96.00652498
9
+ _cell_angle_gamma 105.82930378
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH28C35(N2O3)2
12
+ _chemical_formula_sum 'Cd2 H56 C70 N8 O12'
13
+ _cell_volume 1499.84833415
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 0.06584229 0.33890145 0.34362166 1 0 1.090259 0 1.649654 0 0 0.886548 0 2.096253 0 0 0.947036 0 2.043979 0 0 0.781947 0.843764 0 2.131969 0
49
+ Cd Cd1 1 0.93415727 0.66109898 0.65637728 1 0 1.090237 0 1.649638 0 0 0.886533 0 2.09625 0 0 0.947024 0 2.043975 0 0 0.781954 0.843742 0 2.131965 0
50
+ H H2 1 0.21868348 0.97868517 0.41704961 1 0 0.085864 0 0.946796 0 0 0.105484 0 1.006905 0 0 0.105902 0 1.00776 0 0 0.097454 0.10517 0 1.006304 0
51
+ H H3 1 0.78131798 0.02131431 0.58295225 1 0 0.085887 0 0.946743 0 0 0.105481 0 1.00689 0 0 0.1059 0 1.007743 0 0 0.097451 0.105166 0 1.006289 0
52
+ H H4 1 0.40758947 0.95801043 0.39669381 1 0 0.077047 0 0.929837 0 0 0.095683 0 0.988636 0 0 0.097067 0 0.988535 0 0 0.093194 0.094665 0 0.988754 0
53
+ H H5 1 0.59241242 0.04199000 0.60330831 1 0 0.077048 0 0.929852 0 0 0.09568 0 0.988653 0 0 0.097062 0 0.988553 0 0 0.093187 0.094661 0 0.988771 0
54
+ H H6 1 0.96635595 0.73001485 0.29993042 1 0 0.097392 0 0.97987 0 0 0.107254 0 1.042602 0 0 0.109197 0 1.044256 0 0 0.102894 0.105825 0 1.041669 0
55
+ H H7 1 0.03364364 0.26998562 0.70007280 1 0 0.09736 0 0.979888 0 0 0.107249 0 1.042593 0 0 0.109192 0 1.044248 0 0 0.10289 0.105821 0 1.04166 0
56
+ H H8 1 0.44632156 0.80949433 0.45738678 1 0 0.105274 0 0.955909 0 0 0.115283 0 1.017548 0 0 0.117691 0 1.018591 0 0 0.105612 0.113571 0 1.01694 0
57
+ H H9 1 0.55367945 0.19050418 0.54261177 1 0 0.105272 0 0.955895 0 0 0.115281 0 1.017539 0 0 0.117689 0 1.018583 0 0 0.105599 0.113568 0 1.016936 0
58
+ H H10 1 0.88789691 0.51673811 0.30169940 1 0 0.088156 0 0.950247 0 0 0.098115 0 1.012475 0 0 0.100332 0 1.010443 0 0 0.118143 0.096454 0 1.014019 0
59
+ H H11 1 0.11210455 0.48326137 0.69830184 1 0 0.088106 0 0.950226 0 0 0.098072 0 1.012468 0 0 0.100287 0 1.010437 0 0 0.118124 0.096413 0 1.013998 0
60
+ H H12 1 0.34645066 0.59086287 0.45311707 1 0 0.091845 0 0.938949 0 0 0.101436 0 1.001397 0 0 0.103632 0 0.999175 0 0 0.121131 0.099777 0 1.003024 0
61
+ H H13 1 0.65355309 0.40913655 0.54688185 1 0 0.091889 0 0.938945 0 0 0.101459 0 1.001413 0 0 0.103653 0 0.999191 0 0 0.121124 0.099804 0 1.003043 0
62
+ H H14 1 0.53561575 0.35877909 0.16789537 1 0 0.115631 0 0.952688 0 0 0.123716 0 1.01673 0 0 0.127924 0 1.013225 0 0 0.105727 0.120694 0 1.019264 0
63
+ H H15 1 0.46438528 0.64121945 0.83210502 1 0 0.115632 0 0.95269 0 0 0.12371 0 1.016738 0 0 0.127918 0 1.013234 0 0 0.105725 0.120688 0 1.019273 0
64
+ H H16 1 0.45809186 0.05009177 0.91933381 1 0 0.095713 0 0.966553 0 0 0.106829 0 1.028358 0 0 0.109374 0 1.027926 0 0 0.101828 0.104956 0 1.028812 0
65
+ H H17 1 0.54191316 0.94991045 0.08066405 1 0 0.095648 0 0.966614 0 0 0.10678 0 1.028403 0 0 0.109336 0 1.027961 0 0 0.101805 0.104908 0 1.028861 0
66
+ H H18 1 0.17656419 0.94699795 0.93378232 1 0 0.100726 0 0.949574 0 0 0.110119 0 1.009927 0 0 0.113233 0 1.008397 0 0 0.102304 0.107857 0 1.011169 0
67
+ H H19 1 0.82344157 0.05300332 0.06621596 1 0 0.100752 0 0.949566 0 0 0.110102 0 1.009981 0 0 0.113214 0 1.008455 0 0 0.102295 0.107841 0 1.011229 0
68
+ H H20 1 0.07679032 0.05200188 0.06902303 1 0 0.092135 0 0.987797 0 0 0.100291 0 1.055688 0 0 0.10334 0 1.053654 0 0 0.0995 0.098077 0 1.057185 0
69
+ H H21 1 0.92321361 0.94799280 0.93097473 1 0 0.092207 0 0.987877 0 0 0.100341 0 1.055771 0 0 0.103388 0 1.053739 0 0 0.099531 0.098127 0 1.05727 0
70
+ H H22 1 0.09788970 0.49852061 0.18327029 1 0 0.098429 0 0.971603 0 0 0.104571 0 1.041922 0 0 0.107839 0 1.040457 0 0 0.103461 0.102281 0 1.042875 0
71
+ H H23 1 0.90211101 0.50147979 0.81672811 1 0 0.098474 0 0.971544 0 0 0.104564 0 1.041932 0 0 0.107828 0 1.040478 0 0 0.103455 0.102277 0 1.042876 0
72
+ H H24 1 0.36097370 0.47225814 0.97183538 1 0 0.095288 0 0.946049 0 0 0.106226 0 1.007154 0 0 0.109303 0 1.005119 0 0 0.103682 0.103964 0 1.008716 0
73
+ H H25 1 0.63902153 0.52774046 0.02816288 1 0 0.095337 0 0.946127 0 0 0.106297 0 1.007193 0 0 0.109375 0 1.005159 0 0 0.103724 0.104038 0 1.008759 0
74
+ H H26 1 0.12338465 0.28857204 0.86880900 1 0 0.085727 0 0.954358 0 0 0.097212 0 1.012242 0 0 0.100568 0 1.010673 0 0 0.099736 0.094835 0 1.013439 0
75
+ H H27 1 0.87661130 0.71142561 0.13118967 1 0 0.085777 0 0.954318 0 0 0.097254 0 1.012205 0 0 0.100609 0 1.010638 0 0 0.099744 0.094875 0 1.013407 0
76
+ H H28 1 0.86892085 0.21685284 0.92054852 1 0 0.090723 0 0.95905 0 0 0.101767 0 1.022255 0 0 0.104925 0 1.020227 0 0 0.104812 0.099522 0 1.02368 0
77
+ H H29 1 0.13107439 0.78314577 0.07945157 1 0 0.09073 0 0.959114 0 0 0.101785 0 1.022296 0 0 0.104943 0 1.020266 0 0 0.104832 0.099538 0 1.023726 0
78
+ H H30 1 0.56892391 0.55472738 0.35590619 1 0 0.127738 0 0.946123 0 0 0.135876 0 1.009768 0 0 0.140089 0 1.00659 0 0 0.112266 0.132799 0 1.012218 0
79
+ H H31 1 0.43107292 0.44527217 0.64409482 1 0 0.12776 0 0.946107 0 0 0.135905 0 1.009746 0 0 0.140118 0 1.006568 0 0 0.11227 0.132827 0 1.012194 0
80
+ H H32 1 0.92046797 0.92312317 0.50092438 1 0 0.093046 0 0.99113 0 0 0.102434 0 1.057952 0 0 0.105569 0 1.055623 0 0 0.100426 0.100125 0 1.059764 0
81
+ H H33 1 0.07952405 0.07688117 0.49907573 1 0 0.093057 0 0.991033 0 0 0.102405 0 1.057917 0 0 0.105539 0 1.055592 0 0 0.100442 0.100107 0 1.059716 0
82
+ H H34 1 0.85145414 0.98760554 0.37509025 1 0 0.101255 0 0.95332 0 0 0.110147 0 1.014389 0 0 0.113524 0 1.01263 0 0 0.101445 0.107703 0 1.01575 0
83
+ H H35 1 0.14853646 0.01239313 0.62490778 1 0 0.101231 0 0.953215 0 0 0.110096 0 1.014334 0 0 0.113473 0 1.012573 0 0 0.101424 0.10765 0 1.015692 0
84
+ H H36 1 0.63908207 0.83149409 0.23951204 1 0 0.10879 0 0.999881 0 0 0.114422 0 1.066308 0 0 0.118455 0 1.063348 0 0 0.100885 0.111541 0 1.068454 0
85
+ H H37 1 0.36091389 0.16850356 0.76048724 1 0 0.108793 0 0.999836 0 0 0.114412 0 1.066287 0 0 0.118445 0 1.063328 0 0 0.100873 0.111532 0 1.06843 0
86
+ H H38 1 0.73415695 0.40406000 0.40162109 1 0 0.085352 0 0.964979 0 0 0.091985 0 1.033518 0 0 0.094661 0 1.030905 0 0 0.113223 0.089985 0 1.035439 0
87
+ H H39 1 0.26584492 0.59594040 0.59837858 1 0 0.085387 0 0.964936 0 0 0.091986 0 1.033521 0 0 0.094663 0 1.030907 0 0 0.11323 0.089986 0 1.035442 0
88
+ H H40 1 0.43633982 0.29187830 0.37741310 1 0 0.115492 0 0.947792 0 0 0.125863 0 1.007727 0 0 0.128771 0 1.00734 0 0 0.108883 0.123764 0 1.008165 0
89
+ H H41 1 0.56366481 0.70812303 0.62258939 1 0 0.115529 0 0.947811 0 0 0.125898 0 1.007746 0 0 0.128807 0 1.00736 0 0 0.10891 0.123773 0 1.008213 0
90
+ H H42 1 0.51599725 0.95219857 0.21392523 1 0 0.105087 0 0.97482 0 0 0.115382 0 1.037202 0 0 0.118511 0 1.035928 0 0 0.105775 0.113145 0 1.03823 0
91
+ H H43 1 0.48399927 0.04780288 0.78607563 1 0 0.105076 0 0.974786 0 0 0.11534 0 1.037214 0 0 0.118472 0 1.035932 0 0 0.105757 0.113102 0 1.038244 0
92
+ H H44 1 0.81258792 0.07892092 0.24279703 1 0 0.083298 0 0.91992 0 0 0.098103 0 0.972607 0 0 0.100144 0 0.971032 0 0 0.121872 0.096554 0 0.973847 0
93
+ H H45 1 0.18740804 0.92107674 0.75720225 1 0 0.083253 0 0.919973 0 0 0.098073 0 0.972649 0 0 0.100114 0 0.971071 0 0 0.12185 0.096524 0 0.973888 0
94
+ H H46 1 0.21354980 0.02821940 0.20608503 1 0 0.090742 0 0.938802 0 0 0.108934 0 0.997782 0 0 0.10962 0 0.998187 0 0 0.097652 0.108423 0 0.997525 0
95
+ H H47 1 0.78644978 0.97178107 0.79391758 1 0 0.090858 0 0.938661 0 0 0.108992 0 0.997698 0 0 0.109688 0 0.99809 0 0 0.097676 0.108481 0 0.997444 0
96
+ H H48 1 0.20742417 0.09703747 0.31806879 1 0 0.095446 0 0.962653 0 0 0.11094 0 1.023578 0 0 0.11287 0 1.022899 0 0 0.09388 0.109503 0 1.024158 0
97
+ H H49 1 0.79257425 0.90296300 0.68193254 1 0 0.095441 0 0.962698 0 0 0.11096 0 1.023585 0 0 0.112889 0 1.022907 0 0 0.093903 0.109536 0 1.02415 0
98
+ H H50 1 0.08952870 0.86472723 0.25396185 1 0 0.058622 0 0.950092 0 0 0.079571 0 1.00933 0 0 0.079906 0 1.01009 0 0 0.089638 0.079265 0 1.008899 0
99
+ H H51 1 0.91047319 0.13527319 0.74603966 1 0 0.058587 0 0.950041 0 0 0.079525 0 1.009291 0 0 0.079861 0 1.010053 0 0 0.089608 0.079219 0 1.008863 0
100
+ H H52 1 0.27992597 0.84904762 0.23300922 1 0 0.061392 0 0.952837 0 0 0.078028 0 1.018238 0 0 0.078743 0 1.018807 0 0 0.085992 0.077455 0 1.01791 0
101
+ H H53 1 0.72007794 0.15095467 0.76699346 1 0 0.061371 0 0.952828 0 0 0.078011 0 1.018221 0 0 0.078726 0 1.018788 0 0 0.085983 0.077437 0 1.017893 0
102
+ H H54 1 0.66769088 0.26930677 0.96648632 1 0 0.292375 0 0.942815 0 0 0.269688 0 1.018918 0 0 0.278181 0 1.011641 0 0 0.298172 0.263663 0 1.024089 0
103
+ H H55 1 0.33231069 0.73069553 0.03351380 1 0 0.292407 0 0.942758 0 0 0.269724 0 1.018858 0 0 0.278214 0 1.011583 0 0 0.298177 0.263697 0 1.024035 0
104
+ H H56 1 0.40463966 0.51043025 0.22576199 1 0 0.307732 0 0.937273 0 0 0.285388 0 1.008597 0 0 0.294252 0 1.001864 0 0 0.299521 0.279174 0 1.013285 0
105
+ H H57 1 0.59535788 0.48956830 0.77423577 1 0 0.307709 0 0.93729 0 0 0.285367 0 1.00862 0 0 0.294231 0 1.001887 0 0 0.299519 0.279153 0 1.013306 0
106
+ C C58 1 0.27287954 0.91575938 0.37211641 1 0 -0.157783 0 3.689565 0 0 -0.201227 0 3.939802 0 0 -0.202804 0 3.951443 0 0 -0.158386 -0.199943 0 3.93151 0
107
+ C C59 1 0.72712236 0.08424105 0.62788631 1 0 -0.157778 0 3.689462 0 0 -0.201215 0 3.939686 0 0 -0.202787 0 3.951319 0 0 -0.158376 -0.199931 0 3.931395 0
108
+ C C60 1 0.21600276 0.78878597 0.37727699 1 0 0.165842 0 3.6973 0 0 0.181326 0 3.9336 0 0 0.18743 0 3.954682 0 0 0.016389 0.177401 0 3.919227 0
109
+ C C61 1 0.78399796 0.21121446 0.62272324 1 0 0.165865 0 3.697214 0 0 0.18138 0 3.933469 0 0 0.187484 0 3.95455 0 0 0.016403 0.177455 0 3.9191 0
110
+ C C62 1 0.05596386 0.70440348 0.33501952 1 0 -0.170785 0 3.714481 0 0 -0.186283 0 3.959644 0 0 -0.195646 0 3.983159 0 0 -0.086076 -0.18032 0 3.944029 0
111
+ C C63 1 0.94403615 0.29559793 0.66498273 1 0 -0.170784 0 3.714399 0 0 -0.186306 0 3.959558 0 0 -0.19567 0 3.983074 0 0 -0.086061 -0.180345 0 3.943946 0
112
+ C C64 1 0.32051893 0.74834906 0.42286231 1 0 -0.172929 0 3.710315 0 0 -0.189065 0 3.955365 0 0 -0.197715 0 3.977342 0 0 -0.085587 -0.183591 0 3.940748 0
113
+ C C65 1 0.67948180 0.25165136 0.57713791 1 0 -0.172994 0 3.710295 0 0 -0.18914 0 3.955337 0 0 -0.197791 0 3.977314 0 0 -0.085613 -0.183667 0 3.940726 0
114
+ C C66 1 0.00959498 0.58523686 0.33669991 1 0 0.130421 0 3.7274 0 0 0.096693 0 3.980755 0 0 0.104887 0 3.999124 0 0 0.04305 0.091325 0 3.968363 0
115
+ C C67 1 0.99040806 0.41476354 0.66330104 1 0 0.130486 0 3.727238 0 0 0.096736 0 3.980633 0 0 0.104931 0 3.998999 0 0 0.04307 0.091372 0 3.968238 0
116
+ C C68 1 0.26646967 0.62719853 0.42123684 1 0 0.139921 0 3.711806 0 0 0.105085 0 3.96655 0 0 0.11374 0 3.985017 0 0 0.046385 0.099507 0 3.95393 0
117
+ C C69 1 0.73353336 0.37280185 0.57876228 1 0 0.139869 0 3.711815 0 0 0.105063 0 3.96657 0 0 0.11372 0 3.985034 0 0 0.046449 0.099477 0 3.953959 0
118
+ C C70 1 0.23360961 0.27454274 0.20337992 1 0 0.632112 0 3.924245 0 0 0.582167 0 4.214664 0 0 0.616459 0 4.209229 0 0 0.197934 0.558992 0 4.217455 0
119
+ C C71 1 0.76639025 0.72545580 0.79661979 1 0 0.632079 0 3.924283 0 0 0.582218 0 4.214605 0 0 0.616508 0 4.209167 0 0 0.19792 0.559042 0 4.217397 0
120
+ C C72 1 0.29769324 0.21231744 0.12484263 1 0 -0.058774 0 3.786517 0 0 -0.03232 0 4.017416 0 0 -0.04101 0 4.042908 0 0 -0.021708 -0.026741 0 4.000299 0
121
+ C C73 1 0.70230925 0.78767918 0.87515797 1 0 -0.058746 0 3.786641 0 0 -0.03234 0 4.017511 0 0 -0.041028 0 4.043 0 0 -0.021727 -0.02676 0 4.00039 0
122
+ C C74 1 0.45628293 0.26976865 0.11642552 1 0 -0.148559 0 3.68664 0 0 -0.181643 0 3.933542 0 0 -0.182797 0 3.952261 0 0 -0.085269 -0.180671 0 3.921032 0
123
+ C C75 1 0.54371882 0.73022892 0.88357466 1 0 -0.148544 0 3.686707 0 0 -0.181624 0 3.933612 0 0 -0.182777 0 3.95233 0 0 -0.085269 -0.180651 0 3.921098 0
124
+ C C76 1 0.51265258 0.21115373 0.04184999 1 0 0.246559 0 3.788752 0 0 0.246868 0 4.032137 0 0 0.252357 0 4.053802 0 0 0.092852 0.242905 0 4.0175 0
125
+ C C77 1 0.48734973 0.78884761 0.95814994 1 0 0.246463 0 3.788779 0 0 0.246794 0 4.032147 0 0 0.25228 0 4.053817 0 0 0.092843 0.242833 0 4.017506 0
126
+ C C78 1 0.41079968 0.09559438 0.97606403 1 0 -0.132971 0 3.716603 0 0 -0.155689 0 3.963832 0 0 -0.157659 0 3.983514 0 0 -0.087936 -0.154097 0 3.950404 0
127
+ C C79 1 0.58919958 0.90440795 0.02393598 1 0 -0.132807 0 3.716385 0 0 -0.155538 0 3.96362 0 0 -0.157518 0 3.983301 0 0 -0.087899 -0.153949 0 3.950199 0
128
+ C C80 1 0.25369626 0.03779829 0.98490304 1 0 -0.0698 0 3.782033 0 0 -0.080453 0 4.033991 0 0 -0.083413 0 4.055281 0 0 -0.094113 -0.078506 0 4.019486 0
129
+ C C81 1 0.74630952 0.96220301 0.01509706 1 0 -0.069795 0 3.781845 0 0 -0.080441 0 4.033815 0 0 -0.0834 0 4.055108 0 0 -0.094089 -0.078497 0 4.019323 0
130
+ C C82 1 0.19781666 0.09564496 0.05962349 1 0 -0.089937 0 3.753413 0 0 -0.116606 0 4.001178 0 0 -0.116818 0 4.022302 0 0 -0.093977 -0.11623 0 3.986856 0
131
+ C C83 1 0.80218770 0.90435067 0.94037574 1 0 -0.090023 0 3.753563 0 0 -0.116633 0 4.001281 0 0 -0.116835 0 4.02239 0 0 -0.093958 -0.116258 0 3.986965 0
132
+ C C84 1 0.81425247 0.32092383 0.09038795 1 0 0.544445 0 3.844015 0 0 0.499433 0 4.128892 0 0 0.529082 0 4.127282 0 0 0.238301 0.47952 0 4.129273 0
133
+ C C85 1 0.18574869 0.67907756 0.90961436 1 0 0.544432 0 3.844063 0 0 0.499503 0 4.128819 0 0 0.529151 0 4.127205 0 0 0.238285 0.479582 0 4.129204 0
134
+ C C86 1 0.96533162 0.35690168 0.05501577 1 0 -0.048676 0 3.756199 0 0 -0.022871 0 3.986651 0 0 -0.030343 0 4.010164 0 0 -0.011247 -0.018206 0 3.970963 0
135
+ C C87 1 0.03466721 0.64309971 0.94498399 1 0 -0.048567 0 3.756121 0 0 -0.022798 0 3.986554 0 0 -0.030268 0 4.010065 0 0 -0.011197 -0.01813 0 3.97086 0
136
+ C C88 1 0.10415244 0.45444816 0.11421462 1 0 -0.081025 0 3.701331 0 0 -0.113249 0 3.943629 0 0 -0.111765 0 3.962776 0 0 -0.077811 -0.113989 0 3.930783 0
137
+ C C89 1 0.89584711 0.54555227 0.88578433 1 0 -0.081107 0 3.701247 0 0 -0.113289 0 3.94357 0 0 -0.111805 0 3.962713 0 0 -0.07784 -0.114028 0 3.930725 0
138
+ C C90 1 0.24574476 0.49659806 0.08450064 1 0 -0.05979 0 3.7842 0 0 -0.038855 0 4.026144 0 0 -0.045514 0 4.048579 0 0 -0.014314 -0.034714 0 4.011087 0
139
+ C C91 1 0.75425480 0.50340238 0.91549891 1 0 -0.059821 0 3.784083 0 0 -0.038878 0 4.026018 0 0 -0.045538 0 4.048449 0 0 -0.01435 -0.034738 0 4.010965 0
140
+ C C92 1 0.25106727 0.43844834 0.99528704 1 0 -0.062621 0 3.716435 0 0 -0.091443 0 3.970342 0 0 -0.09008 0 3.988981 0 0 -0.080145 -0.092071 0 3.957634 0
141
+ C C93 1 0.74892723 0.56155123 0.00471264 1 0 -0.062701 0 3.716441 0 0 -0.09154 0 3.970354 0 0 -0.090177 0 3.988991 0 0 -0.080163 -0.092177 0 3.957659 0
142
+ C C94 1 0.11655692 0.33661476 0.93729461 1 0 -0.058168 0 3.761844 0 0 -0.068278 0 4.013322 0 0 -0.071672 0 4.033691 0 0 -0.086709 -0.066125 0 3.999471 0
143
+ C C95 1 0.88344609 0.66338559 0.06270268 1 0 -0.058181 0 3.761918 0 0 -0.068288 0 4.013403 0 0 -0.071683 0 4.033773 0 0 -0.086702 -0.06614 0 3.999566 0
144
+ C C96 1 0.97349370 0.29649677 0.96658949 1 0 -0.072425 0 3.720256 0 0 -0.099868 0 3.969738 0 0 -0.098667 0 3.989496 0 0 -0.080137 -0.10041 0 3.956307 0
145
+ C C97 1 0.02650470 0.70350369 0.03341062 1 0 -0.072474 0 3.720403 0 0 -0.099912 0 3.969872 0 0 -0.098712 0 3.98963 0 0 -0.080171 -0.100456 0 3.956443 0
146
+ C C98 1 0.38813035 0.60853392 0.14630319 1 0 0.54862 0 3.813855 0 0 0.502089 0 4.099942 0 0 0.531546 0 4.098478 0 0 0.246065 0.482346 0 4.100259 0
147
+ C C99 1 0.61186920 0.39146651 0.85369575 1 0 0.548732 0 3.813697 0 0 0.502191 0 4.099782 0 0 0.531656 0 4.098304 0 0 0.246114 0.48245 0 4.1001 0
148
+ C C100 1 0.58706505 0.68486259 0.28997351 1 0 0.249865 0 3.779472 0 0 0.249005 0 4.023039 0 0 0.255978 0 4.045051 0 0 0.095917 0.244202 0 4.008093 0
149
+ C C101 1 0.41293061 0.31513695 0.71002561 1 0 0.249889 0 3.77947 0 0 0.249056 0 4.023015 0 0 0.25603 0 4.045026 0 0 0.095938 0.244253 0 4.008067 0
150
+ C C102 1 0.63059826 0.64939422 0.35988443 1 0 -0.171912 0 3.681196 0 0 -0.200873 0 3.929146 0 0 -0.20368 0 3.947916 0 0 -0.085412 -0.198803 0 3.916464 0
151
+ C C103 1 0.36939784 0.35060628 0.64011617 1 0 -0.171968 0 3.681162 0 0 -0.200964 0 3.929132 0 0 -0.203771 0 3.947901 0 0 -0.085472 -0.198891 0 3.916447 0
152
+ C C104 1 0.75000278 0.73618839 0.43543814 1 0 -0.049939 0 3.798739 0 0 -0.024594 0 4.029531 0 0 -0.03148 0 4.053196 0 0 -0.021221 -0.020098 0 4.013469 0
153
+ C C105 1 0.24999099 0.26381213 0.56456173 1 0 -0.050078 0 3.798781 0 0 -0.024695 0 4.029562 0 0 -0.03158 0 4.053228 0 0 -0.021212 -0.020201 0 4.013507 0
154
+ C C106 1 0.82757854 0.85848449 0.44124893 1 0 -0.09987 0 3.773938 0 0 -0.130217 0 4.028783 0 0 -0.130839 0 4.048911 0 0 -0.097061 -0.129624 0 4.015106 0
155
+ C C107 1 0.17241639 0.14151601 0.55875039 1 0 -0.099749 0 3.773824 0 0 -0.130081 0 4.028668 0 0 -0.130696 0 4.048783 0 0 -0.097056 -0.129499 0 4.01499 0
156
+ C C108 1 0.78876950 0.89289153 0.37109434 1 0 -0.070501 0 3.796676 0 0 -0.079952 0 4.050685 0 0 -0.081804 0 4.071237 0 0 -0.094599 -0.078615 0 4.036598 0
157
+ C C109 1 0.21123064 0.10710508 0.62890248 1 0 -0.070432 0 3.796518 0 0 -0.079859 0 4.050536 0 0 -0.08171 0 4.071089 0 0 -0.09457 -0.07852 0 4.036446 0
158
+ C C110 1 0.66998115 0.80639564 0.29491624 1 0 -0.169 0 3.72328 0 0 -0.192177 0 3.975642 0 0 -0.195645 0 3.994653 0 0 -0.100684 -0.189687 0 3.962678 0
159
+ C C111 1 0.33001596 0.19360198 0.70508188 1 0 -0.169101 0 3.723284 0 0 -0.192279 0 3.975669 0 0 -0.195748 0 3.994682 0 0 -0.1007 -0.189787 0 3.962701 0
160
+ C C112 1 0.79947541 0.70006108 0.51044243 1 0 0.617401 0 3.957433 0 0 0.571767 0 4.242952 0 0 0.605792 0 4.237587 0 0 0.187755 0.548806 0 4.245543 0
161
+ C C113 1 0.20052860 0.29994402 0.48955791 1 0 0.617699 0 3.957232 0 0 0.572014 0 4.242801 0 0 0.606039 0 4.237433 0 0 0.187885 0.549054 0 4.245395 0
162
+ C C114 1 0.68216360 0.30360438 0.35989023 1 0 0.131768 0 3.707154 0 0 0.100706 0 3.959305 0 0 0.108803 0 3.97733 0 0 0.046606 0.095552 0 3.94693 0
163
+ C C115 1 0.31783292 0.69639705 0.64010941 1 0 0.1318 0 3.70716 0 0 0.10076 0 3.959312 0 0 0.108858 0 3.977336 0 0 0.046612 0.095605 0 3.946929 0
164
+ C C116 1 0.51468255 0.23977164 0.34656175 1 0 -0.163605 0 3.675937 0 0 -0.181264 0 3.921079 0 0 -0.190002 0 3.943198 0 0 -0.083086 -0.175676 0 3.906269 0
165
+ C C117 1 0.48531733 0.76022693 0.65344040 1 0 -0.163671 0 3.675929 0 0 -0.181353 0 3.921098 0 0 -0.1901 0 3.943227 0 0 -0.083123 -0.17575 0 3.906308 0
166
+ C C118 1 0.44884380 0.11098823 0.29306386 1 0 0.163455 0 3.705058 0 0 0.180119 0 3.939665 0 0 0.185406 0 3.962744 0 0 0.015561 0.176783 0 3.923899 0
167
+ C C119 1 0.55115491 0.88901034 0.70693640 1 0 0.163419 0 3.705077 0 0 0.180097 0 3.939664 0 0 0.185382 0 3.96275 0 0 0.015546 0.176759 0 3.923896 0
168
+ C C120 1 0.55909241 0.05237536 0.25571461 1 0 -0.18617 0 3.71422 0 0 -0.202491 0 3.959773 0 0 -0.211359 0 3.98194 0 0 -0.088831 -0.19678 0 3.944915 0
169
+ C C121 1 0.44090483 0.94762509 0.74428361 1 0 -0.186118 0 3.714155 0 0 -0.202426 0 3.959723 0 0 -0.211293 0 3.981889 0 0 -0.088774 -0.196719 0 3.944871 0
170
+ C C122 1 0.72455257 0.12198795 0.27187400 1 0 0.139478 0 3.713889 0 0 0.107709 0 3.964583 0 0 0.115676 0 3.983093 0 0 0.047591 0.102595 0 3.951878 0
171
+ C C123 1 0.27544627 0.87801347 0.72812759 1 0 0.139506 0 3.713911 0 0 0.107727 0 3.96459 0 0 0.115694 0 3.983098 0 0 0.04759 0.102611 0 3.951888 0
172
+ C C124 1 0.26742012 0.03963227 0.27342479 1 0 -0.17703 0 3.695842 0 0 -0.217092 0 3.938213 0 0 -0.219207 0 3.950418 0 0 -0.164551 -0.215449 0 3.929628 0
173
+ C C125 1 0.73257788 0.96036729 0.72657811 1 0 -0.177159 0 3.695901 0 0 -0.21718 0 3.938229 0 0 -0.2193 0 3.95043 0 0 -0.164603 -0.21554 0 3.929638 0
174
+ C C126 1 0.22385239 0.90996931 0.27810805 1 0 -0.087271 0 3.68507 0 0 -0.127784 0 3.945082 0 0 -0.128475 0 3.958899 0 0 -0.163107 -0.127097 0 3.935324 0
175
+ C C127 1 0.77614835 0.09003115 0.72189461 1 0 -0.087224 0 3.684953 0 0 -0.127707 0 3.944928 0 0 -0.128401 0 3.958751 0 0 -0.163085 -0.127024 0 3.935176 0
176
+ N N128 1 0.11402711 0.54614462 0.37787163 1 0 -0.3493 0 3.296985 0 0 -0.264184 0 3.568002 0 0 -0.286837 0 3.58585 0 0 -0.342081 -0.248813 0 3.555529 0
177
+ N N129 1 0.88597694 0.45385291 0.62212745 1 0 -0.349235 0 3.2969 0 0 -0.264137 0 3.567937 0 0 -0.286789 0 3.585783 0 0 -0.342125 -0.248765 0 3.555464 0
178
+ N N130 1 0.78592888 0.24589473 0.32331501 1 0 -0.33513 0 3.28037 0 0 -0.254802 0 3.547241 0 0 -0.276014 0 3.565467 0 0 -0.334203 -0.240363 0 3.534405 0
179
+ N N131 1 0.21406995 0.75410666 0.67668413 1 0 -0.335158 0 3.280451 0 0 -0.25482 0 3.547304 0 0 -0.276031 0 3.565528 0 0 -0.334208 -0.24038 0 3.534466 0
180
+ N N132 1 0.66982524 0.26495934 0.02799317 1 0 -0.475502 0 3.376648 0 0 -0.420572 0 3.618489 0 0 -0.443282 0 3.627397 0 0 -0.407514 -0.404835 0 3.611934 0
181
+ N N133 1 0.33017474 0.73504203 0.97200603 1 0 -0.475599 0 3.376668 0 0 -0.420708 0 3.618483 0 0 -0.443417 0 3.627393 0 0 -0.407587 -0.404977 0 3.611935 0
182
+ N N134 1 0.45789868 0.59509707 0.21873381 1 0 -0.444183 0 3.341998 0 0 -0.385651 0 3.57287 0 0 -0.408944 0 3.582911 0 0 -0.38816 -0.369779 0 3.565686 0
183
+ N N135 1 0.54209814 0.40490246 0.78126537 1 0 -0.444158 0 3.342018 0 0 -0.385632 0 3.572892 0 0 -0.408929 0 3.582935 0 0 -0.38816 -0.369764 0 3.565712 0
184
+ O O136 1 0.09771712 0.20985163 0.21372065 1 0 -0.630111 0 1.993281 0 0 -0.561958 0 2.244768 0 0 -0.591988 0 2.234926 0 0 -0.327593 -0.540986 0 2.250692 0
185
+ O O137 1 0.90228218 0.79014314 0.78627810 1 0 -0.630084 0 1.993267 0 0 -0.561976 0 2.244745 0 0 -0.592013 0 2.234922 0 0 -0.327598 -0.541006 0 2.250673 0
186
+ O O138 1 0.31431819 0.38685670 0.25737282 1 0 -0.655552 0 1.984309 0 0 -0.599545 0 2.223732 0 0 -0.626141 0 2.215764 0 0 -0.327432 -0.580776 0 2.228303 0
187
+ O O139 1 0.68568168 0.61314185 0.74262750 1 0 -0.655575 0 1.984383 0 0 -0.599585 0 2.223749 0 0 -0.626181 0 2.215784 0 0 -0.327446 -0.580818 0 2.228321 0
188
+ O O140 1 0.90547890 0.78688372 0.57909053 1 0 -0.643872 0 1.979074 0 0 -0.5794 0 2.220298 0 0 -0.608433 0 2.210613 0 0 -0.336337 -0.559075 0 2.226143 0
189
+ O O141 1 0.09452091 0.21312239 0.42090984 1 0 -0.644045 0 1.979154 0 0 -0.579535 0 2.220373 0 0 -0.608569 0 2.210685 0 0 -0.336417 -0.559208 0 2.226221 0
190
+ O O142 1 0.73742223 0.58772381 0.50419481 1 0 -0.637906 0 1.924463 0 0 -0.582978 0 2.156799 0 0 -0.609334 0 2.146423 0 0 -0.330877 -0.56446 0 2.163158 0
191
+ O O143 1 0.26258860 0.41227835 0.49580517 1 0 -0.638027 0 1.924335 0 0 -0.583082 0 2.15669 0 0 -0.609436 0 2.146311 0 0 -0.330914 -0.564561 0 2.163046 0
192
+ O O144 1 0.82333380 0.34064013 0.17037182 1 0 -0.556687 0 1.933475 0 0 -0.518692 0 2.161046 0 0 -0.539274 0 2.155865 0 0 -0.300707 -0.504323 0 2.164132 0
193
+ O O145 1 0.17666808 0.65936028 0.82962847 1 0 -0.556658 0 1.93347 0 0 -0.518687 0 2.160982 0 0 -0.539268 0 2.155801 0 0 -0.30068 -0.504322 0 2.164072 0
194
+ O O146 1 0.43460856 0.70528595 0.12977993 1 0 -0.558669 0 1.957137 0 0 -0.508174 0 2.17783 0 0 -0.52916 0 2.171025 0 0 -0.288578 -0.493544 0 2.182023 0
195
+ O O147 1 0.56539258 0.29471541 0.87021933 1 0 -0.558703 0 1.957009 0 0 -0.508194 0 2.177692 0 0 -0.529186 0 2.170883 0 0 -0.288586 -0.493567 0 2.181884 0
qmof_database/relaxed_structures/qmof-3de1c82.cif ADDED
@@ -0,0 +1,237 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH16C21SN6(OF)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.07157507
5
+ _cell_length_b 12.72151161
6
+ _cell_length_c 22.53102797
7
+ _cell_angle_alpha 101.51937970
8
+ _cell_angle_beta 90.00015637
9
+ _cell_angle_gamma 90.00021727
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH16C21SN6(OF)3
12
+ _chemical_formula_sum 'Ag4 H64 C84 S4 N24 O12 F12'
13
+ _cell_volume 2547.79932577
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 0.50944524 0.13063133 0.57946722 1 0.621519 0 0.499371 0.3541 0 2.005656 0
35
+ Ag Ag1 1 0.00944530 0.86936736 0.42053465 1 0.62153 0 0.499385 0.35413 0 2.005587 0
36
+ Ag Ag2 1 0.06440025 0.12333616 0.94589121 1 0.618039 0 0.49954 0.365176 0 2.005231 0
37
+ Ag Ag3 1 0.56440506 0.87666191 0.05410977 1 0.617972 0 0.499522 0.36517 0 2.00528 0
38
+ H H4 1 0.98960991 0.82356373 0.68068732 1 0.067805 0 0.102201 0.102496 0 0.99758 0
39
+ H H5 1 0.48962214 0.17643014 0.31930609 1 0.067779 0 0.102193 0.102526 0 0.997599 0
40
+ H H6 1 0.17792694 0.80237254 0.59912331 1 0.120356 0 0.109507 0.124989 0 0.974211 0
41
+ H H7 1 0.67793265 0.19762673 0.40087216 1 0.120365 0 0.109535 0.125018 0 0.974161 0
42
+ H H8 1 0.27519538 0.93623172 0.75559864 1 0.097197 0 0.118313 0.103048 0 0.984526 0
43
+ H H9 1 0.77520374 0.06377265 0.24440196 1 0.097139 0 0.118336 0.10305 0 0.984534 0
44
+ H H10 1 0.19843032 0.03622191 0.81320006 1 0.11278 0 0.112142 0.088541 0 1.047615 0
45
+ H H11 1 0.69843538 0.96378221 0.18680132 1 0.112731 0 0.112133 0.088515 0 1.047548 0
46
+ H H12 1 0.89365333 0.14245198 0.65298014 1 0.121581 0 0.102728 0.122391 0 1.014145 0
47
+ H H13 1 0.39366496 0.85754157 0.34701491 1 0.121547 0 0.102797 0.122474 0 1.014135 0
48
+ H H14 1 0.49149723 0.84531394 0.77753386 1 0.066145 0 0.099686 0.099136 0 1.00486 0
49
+ H H15 1 0.99150483 0.15468871 0.22246811 1 0.065903 0 0.099677 0.099109 0 1.004858 0
50
+ H H16 1 0.00913882 0.10904254 0.35877444 1 0.119009 0 0.0999 0.099286 0 1.058519 0
51
+ H H17 1 0.50912779 0.89095698 0.64122264 1 0.118972 0 0.099844 0.099206 0 1.058702 0
52
+ H H18 1 0.69384044 0.82320028 0.84863399 1 0.129632 0 0.106621 0.127649 0 0.993838 0
53
+ H H19 1 0.19384934 0.17680382 0.15136782 1 0.129448 0 0.10661 0.127664 0 0.993743 0
54
+ H H20 1 0.41082641 0.32406162 0.48593102 1 0.15948 0 0.111814 0.140329 0 1.003733 0
55
+ H H21 1 0.91081779 0.67593837 0.51406967 1 0.159543 0 0.111843 0.140368 0 1.003654 0
56
+ H H22 1 0.96030738 0.33009991 0.08395682 1 0.142309 0 0.11101 0.133632 0 1.013551 0
57
+ H H23 1 0.46030308 0.66989942 0.91604607 1 0.142262 0 0.111005 0.133601 0 1.013503 0
58
+ H H24 1 0.39231012 0.15622810 0.88665562 1 0.070518 0 0.100435 0.113109 0 1.028679 0
59
+ H H25 1 0.89231074 0.84377585 0.11334417 1 0.070586 0 0.100466 0.113156 0 1.028659 0
60
+ H H26 1 0.54952838 0.12362817 0.16302894 1 0.111476 0 0.104604 0.107035 0 1.037727 0
61
+ H H27 1 0.04952685 0.87637144 0.83697397 1 0.111459 0 0.104602 0.107035 0 1.037712 0
62
+ H H28 1 0.08516387 0.12378268 0.57498275 1 0.091204 0 0.098213 0.101523 0 1.039932 0
63
+ H H29 1 0.58516785 0.87621868 0.42501552 1 0.09125 0 0.098212 0.101515 0 1.040034 0
64
+ H H30 1 0.37208749 0.94863504 0.55046439 1 0.098953 0 0.113985 0.105604 0 1.027289 0
65
+ H H31 1 0.87209055 0.05136643 0.44953643 1 0.098943 0 0.113983 0.105616 0 1.027255 0
66
+ H H32 1 0.24517751 0.86659452 0.50181043 1 0.148185 0 0.117728 0.120204 0 1.023466 0
67
+ H H33 1 0.74518022 0.13340574 0.49818878 1 0.148179 0 0.117727 0.120223 0 1.023466 0
68
+ H H34 1 0.35587853 0.36540881 0.65925053 1 0.099694 0 0.115231 0.128659 0 0.983966 0
69
+ H H35 1 0.85588066 0.63459502 0.34074965 1 0.099911 0 0.115224 0.12862 0 0.983956 0
70
+ H H36 1 0.59424105 0.13663409 0.95483634 1 0.097614 0 0.100332 0.106802 0 1.030254 0
71
+ H H37 1 0.09424408 0.86336809 0.04516425 1 0.097642 0 0.100333 0.106828 0 1.030214 0
72
+ H H38 1 0.77916463 0.88251084 0.95934198 1 0.16403 0 0.119411 0.12657 0 1.037928 0
73
+ H H39 1 0.27917137 0.11749193 0.04065932 1 0.163999 0 0.119437 0.126614 0 1.037928 0
74
+ H H40 1 0.89036155 0.97100815 0.92754595 1 0.10427 0 0.11181 0.09996 0 1.04067 0
75
+ H H41 1 0.39036693 0.02899336 0.07245667 1 0.104165 0 0.111824 0.099989 0 1.040622 0
76
+ H H42 1 0.70431008 0.02024644 0.70119245 1 0.093192 0 0.118532 0.106111 0 0.994667 0
77
+ H H43 1 0.20431433 0.97975208 0.29880784 1 0.093237 0 0.118549 0.106092 0 0.994703 0
78
+ H H44 1 0.78652762 0.91731477 0.73239387 1 0.075539 0 0.117297 0.101751 0 0.986434 0
79
+ H H45 1 0.28653239 0.08268323 0.26760468 1 0.07564 0 0.117291 0.101719 0 0.986455 0
80
+ H H46 1 0.07874130 0.29438391 0.34559959 1 0.093559 0 0.106455 0.107717 0 0.980212 0
81
+ H H47 1 0.57872827 0.70561823 0.65439920 1 0.093191 0 0.106445 0.107709 0 0.980321 0
82
+ H H48 1 0.63880605 0.21199059 0.72296561 1 0.103923 0 0.105115 0.1185 0 1.04503 0
83
+ H H49 1 0.13878819 0.78800936 0.27702990 1 0.104173 0 0.105091 0.118525 0 1.044899 0
84
+ H H50 1 0.86074098 0.33687209 0.93135210 1 0.096986 0 0.107848 0.123133 0 0.999052 0
85
+ H H51 1 0.36074089 0.66312292 0.06864797 1 0.09694 0 0.107836 0.123107 0 0.99905 0
86
+ H H52 1 0.22296507 0.49010207 0.74178484 1 0.061965 0 0.10496 0.101621 0 1.003232 0
87
+ H H53 1 0.72297700 0.50989814 0.25821212 1 0.062021 0 0.104985 0.101647 0 1.003175 0
88
+ H H54 1 0.17954342 0.24389183 0.84811245 1 0.111694 0 0.104994 0.114086 0 1.034764 0
89
+ H H55 1 0.67954824 0.75611464 0.15188784 1 0.111889 0 0.104998 0.114067 0 1.034765 0
90
+ H H56 1 0.27042845 0.39842407 0.40718823 1 0.136353 0 0.099792 0.110764 0 1.034349 0
91
+ H H57 1 0.77041555 0.60157627 0.59281234 1 0.136443 0 0.099813 0.110825 0 1.034316 0
92
+ H H58 1 0.57107208 0.38775204 0.78699652 1 0.073195 0 0.103236 0.103438 0 0.998926 0
93
+ H H59 1 0.07106057 0.61224527 0.21299994 1 0.073127 0 0.103273 0.103503 0 0.998931 0
94
+ H H60 1 0.67729560 0.44898258 0.88944401 1 0.109948 0 0.100226 0.115036 0 1.032076 0
95
+ H H61 1 0.17729189 0.55101185 0.11055446 1 0.109853 0 0.100221 0.11498 0 1.032059 0
96
+ H H62 1 0.63750715 0.30019761 0.22145424 1 0.072136 0 0.103545 0.099103 0 0.992199 0
97
+ H H63 1 0.13750209 0.69980308 0.77854978 1 0.072637 0 0.103501 0.099032 0 0.99215 0
98
+ H H64 1 0.14203440 0.43121457 0.83490966 1 0.105812 0 0.108942 0.114613 0 0.98904 0
99
+ H H65 1 0.64204493 0.56878939 0.16508808 1 0.105876 0 0.108954 0.114615 0 0.989059 0
100
+ H H66 1 0.83964528 0.39936526 0.18333595 1 0.068456 0 0.101482 0.096525 0 1.021575 0
101
+ H H67 1 0.33963664 0.60063528 0.81666784 1 0.068307 0 0.10146 0.09647 0 1.021596 0
102
+ C C68 1 0.01247539 0.89002647 0.65799688 1 -0.053851 0 -0.090993 -0.130323 0 4.006272 0
103
+ C C69 1 0.51248135 0.10996984 0.34199984 1 -0.053786 0 -0.091025 -0.130438 0 4.006461 0
104
+ C C70 1 0.82190099 0.18651815 0.06802131 1 0.451581 0 0.104713 0.129983 0 4.059142 0
105
+ C C71 1 0.32190308 0.81348153 0.93198147 1 0.451492 0 0.104814 0.130112 0 4.059322 0
106
+ C C72 1 0.28220440 0.17620032 0.46734437 1 0.363197 0 0.104644 0.128686 0 4.060388 0
107
+ C C73 1 0.78219339 0.82380087 0.53265409 1 0.362571 0 0.104645 0.12879 0 4.060043 0
108
+ C C74 1 0.11877979 0.87812585 0.61238163 1 -0.040635 0 -0.090733 -0.127345 0 3.962081 0
109
+ C C75 1 0.61878612 0.12187242 0.38761365 1 -0.040531 0 -0.090753 -0.12731 0 3.962125 0
110
+ C C76 1 0.17003286 0.11554140 0.43146984 1 0.42972 0 0.099859 0.124389 0 4.063753 0
111
+ C C77 1 0.67002682 0.88446022 0.56852944 1 0.429692 0 0.099845 0.124349 0 4.063703 0
112
+ C C78 1 0.29859139 0.01248700 0.78657689 1 0.276153 0 -0.045207 -0.139177 0 3.923906 0
113
+ C C79 1 0.79859895 0.98751824 0.21342473 1 0.276239 0 -0.045222 -0.139186 0 3.923996 0
114
+ C C80 1 0.95811048 0.06859869 0.64286735 1 -0.061537 0 -0.093315 -0.11846 0 3.946552 0
115
+ C C81 1 0.45811817 0.93139587 0.35712877 1 -0.061454 0 -0.093462 -0.118661 0 3.946667 0
116
+ C C82 1 0.42835617 0.00221127 0.82679851 1 -0.071981 0 -0.022238 0.070683 0 4.008247 0
117
+ C C83 1 0.92835911 0.99779118 0.17320248 1 -0.072081 0 -0.022224 0.070752 0 4.008251 0
118
+ C C84 1 0.51581304 0.90973966 0.81612272 1 -0.044991 0 -0.093595 -0.132847 0 4.016363 0
119
+ C C85 1 0.01582391 0.09026627 0.18387910 1 -0.045053 0 -0.093504 -0.132745 0 4.016192 0
120
+ C C86 1 0.09433042 0.15608610 0.38625045 1 -0.0653 0 -0.095042 -0.163459 0 3.988833 0
121
+ C C87 1 0.59431565 0.84391449 0.61374818 1 -0.065213 0 -0.095029 -0.163386 0 3.988883 0
122
+ C C88 1 0.62982311 0.89725739 0.85565533 1 -0.034713 0 -0.093363 -0.136478 0 3.964532 0
123
+ C C89 1 0.12983157 0.10274490 0.14434487 1 -0.034206 0 -0.093411 -0.136561 0 3.964588 0
124
+ C C90 1 0.32300132 0.27916933 0.45911947 1 -0.053205 0 -0.080279 -0.139109 0 3.925713 0
125
+ C C91 1 0.82298981 0.72083037 0.54088153 1 -0.053706 0 -0.080288 -0.139153 0 3.925447 0
126
+ C C92 1 0.78214734 0.17364970 0.79365482 1 0.320273 0 0.105918 0.072523 0 4.014317 0
127
+ C C93 1 0.28214022 0.82634750 0.20634141 1 0.320541 0 0.105978 0.072678 0 4.014102 0
128
+ C C94 1 0.14539381 0.96182382 0.58182224 1 -0.049796 0 -0.012963 0.093583 0 3.978576 0
129
+ C C95 1 0.64539439 0.03817693 0.41817647 1 -0.049987 0 -0.012892 0.093627 0 3.978573 0
130
+ C C96 1 0.87249016 0.28568492 0.10105095 1 -0.025995 0 -0.076444 -0.126734 0 3.923307 0
131
+ C C97 1 0.37248378 0.71431574 0.89895155 1 -0.025968 0 -0.076506 -0.12669 0 3.923546 0
132
+ C C98 1 0.45914944 0.08367377 0.87679217 1 -0.021383 0 -0.094436 -0.12123 0 3.966833 0
133
+ C C99 1 0.95914941 0.91633120 0.12320782 1 -0.021374 0 -0.094484 -0.121352 0 3.967031 0
134
+ C C100 1 0.33504293 0.23300260 0.70676794 1 0.394593 0 0.096433 0.111295 0 4.078197 0
135
+ C C101 1 0.83504434 0.76700196 0.29323319 1 0.394548 0 0.096383 0.111284 0 4.078136 0
136
+ C C102 1 0.63760576 0.16803721 0.14611121 1 -0.005851 0 -0.086058 -0.138976 0 3.957202 0
137
+ C C103 1 0.13760301 0.83196428 0.85389335 1 -0.005933 0 -0.086102 -0.139024 0 3.957312 0
138
+ C C104 1 0.92977506 0.98447944 0.67292939 1 -0.049299 0 -0.02084 0.073544 0 3.998144 0
139
+ C C105 1 0.42977766 0.01551823 0.32706795 1 -0.049364 0 -0.020806 0.073603 0 3.997971 0
140
+ C C106 1 0.06583526 0.05743924 0.59796861 1 -0.014784 0 -0.10001 -0.136643 0 3.982939 0
141
+ C C107 1 0.56584275 0.94256046 0.40202856 1 -0.01474 0 -0.099962 -0.136576 0 3.983152 0
142
+ C C108 1 0.65880744 0.97853577 0.90618798 1 -0.044854 0 -0.013856 0.097685 0 3.970092 0
143
+ C C109 1 0.15881072 0.02146983 0.09381130 1 -0.044906 0 -0.013876 0.097692 0 3.970135 0
144
+ C C110 1 0.25979931 0.94524732 0.53190104 1 0.262224 0 -0.04432 -0.172915 0 3.875349 0
145
+ C C111 1 0.75980031 0.05475218 0.46809899 1 0.262258 0 -0.044378 -0.17306 0 3.875352 0
146
+ C C112 1 0.31549972 0.33905736 0.69944163 1 0.019845 0 -0.077655 -0.131459 0 3.955044 0
147
+ C C113 1 0.81550062 0.66094474 0.30055742 1 0.019759 0 -0.077621 -0.131373 0 3.954925 0
148
+ C C114 1 0.28404195 0.19858159 0.75907042 1 0.35453 0 0.107324 0.069251 0 4.006886 0
149
+ C C115 1 0.78404429 0.80142281 0.24092975 1 0.354365 0 0.107344 0.069212 0 4.006788 0
150
+ C C116 1 0.57389257 0.07212072 0.91602173 1 -0.07156 0 -0.096748 -0.130491 0 3.970294 0
151
+ C C117 1 0.07389400 0.92787978 0.08397909 1 -0.071456 0 -0.096702 -0.130433 0 3.970227 0
152
+ C C118 1 0.84710217 0.20960841 0.85110992 1 0.429365 0 0.090826 0.106299 0 4.09365 0
153
+ C C119 1 0.34709779 0.79038818 0.14888765 1 0.429243 0 0.090756 0.106151 0 4.09374 0
154
+ C C120 1 0.91879699 0.35727776 0.56910619 1 1.628748 0 0.284518 0.509374 0 4.054821 0
155
+ C C121 1 0.41879592 0.64271423 0.43089270 1 1.628802 0 0.284582 0.509381 0 4.054824 0
156
+ C C122 1 0.78260853 0.96258270 0.94836532 1 0.245975 0 -0.048354 -0.177441 0 3.878608 0
157
+ C C123 1 0.28261382 0.03742008 0.05163644 1 0.24594 0 -0.04839 -0.177558 0 3.878771 0
158
+ C C124 1 0.80772036 0.99439601 0.71920600 1 0.292007 0 -0.041067 -0.138739 0 3.918507 0
159
+ C C125 1 0.30772260 0.00560126 0.28079160 1 0.291901 0 -0.041049 -0.138621 0 3.918358 0
160
+ C C126 1 0.13467317 0.25775871 0.37924339 1 -0.016151 0 -0.082591 -0.064108 0 3.976969 0
161
+ C C127 1 0.63465900 0.74223961 0.62075459 1 -0.015879 0 -0.082611 -0.064197 0 3.977099 0
162
+ C C128 1 0.68314808 0.23696465 0.76844179 1 -0.031369 0 -0.094769 -0.162756 0 3.983954 0
163
+ C C129 1 0.18313859 0.76303543 0.23155467 1 -0.031356 0 -0.094716 -0.162767 0 3.983896 0
164
+ C C130 1 0.81126313 0.30970227 0.88687472 1 -0.006068 0 -0.084549 -0.138416 0 3.957852 0
165
+ C C131 1 0.31125798 0.69029340 0.11312315 1 -0.006257 0 -0.084564 -0.138421 0 3.957723 0
166
+ C C132 1 0.24349382 0.40754897 0.74601549 1 -0.085531 0 -0.087352 -0.084997 0 4.011293 0
167
+ C C133 1 0.74350176 0.59245049 0.25398274 1 -0.085432 0 -0.087389 -0.085044 0 4.011085 0
168
+ C C134 1 0.21496609 0.26887476 0.80688289 1 -0.054826 0 -0.086892 -0.145869 0 3.969859 0
169
+ C C135 1 0.71497325 0.73113103 0.19311692 1 -0.05479 0 -0.086899 -0.145843 0 3.969708 0
170
+ C C136 1 0.24679290 0.31835734 0.41500492 1 -0.016893 0 -0.083021 -0.066501 0 3.960783 0
171
+ C C137 1 0.74678258 0.68164613 0.58499643 1 -0.016351 0 -0.083001 -0.066499 0 3.960867 0
172
+ C C138 1 0.70700025 0.12825342 0.09024920 1 0.38733 0 0.104252 0.129205 0 4.050933 0
173
+ C C139 1 0.20699809 0.87174591 0.90975252 1 0.387352 0 0.104234 0.129234 0 4.05085 0
174
+ C C140 1 0.64818099 0.33558691 0.80446072 1 -0.02952 0 -0.079314 -0.049978 0 3.961097 0
175
+ C C141 1 0.14817294 0.66440905 0.19553566 1 -0.029697 0 -0.079398 -0.050169 0 3.961383 0
176
+ C C142 1 0.70989273 0.37126017 0.86285507 1 0.024988 0 -0.086851 -0.073628 0 3.961952 0
177
+ C C143 1 0.20988741 0.62873757 0.13714558 1 0.025206 0 -0.086815 -0.073452 0 3.961857 0
178
+ C C144 1 0.68834594 0.26560538 0.17805068 1 -0.054825 0 -0.084923 -0.073553 0 3.998802 0
179
+ C C145 1 0.18833804 0.73439629 0.82195217 1 -0.055368 0 -0.084851 -0.073434 0 3.998363 0
180
+ C C146 1 0.19531815 0.37345648 0.79903827 1 0.055012 0 -0.079229 -0.062193 0 3.969548 0
181
+ C C147 1 0.69532702 0.62654765 0.20095999 1 0.05482 0 -0.07917 -0.062142 0 3.969235 0
182
+ C C148 1 0.80400840 0.32305957 0.15602451 1 -0.02327 0 -0.085889 -0.078127 0 3.998903 0
183
+ C C149 1 0.30400365 0.67693765 0.84397886 1 -0.022824 0 -0.085868 -0.07818 0 3.998788 0
184
+ C C150 1 0.44086280 0.39511002 0.01299133 1 1.668526 0 0.291897 0.521626 0 4.055966 0
185
+ C C151 1 0.94086247 0.60488684 0.98701125 1 1.668464 0 0.291931 0.521778 0 4.055851 0
186
+ S S152 1 0.71721459 0.34165002 0.58297780 1 3.27358 0 0.467319 0.973327 0 6.411094 0
187
+ S S153 1 0.21721350 0.65834933 0.41702482 1 3.273358 0 0.467202 0.973191 0 6.411216 0
188
+ S S154 1 0.26920560 0.32600095 0.03009056 1 3.227997 0 0.479464 0.978888 0 6.379125 0
189
+ S S155 1 0.76920884 0.67399939 0.96991046 1 3.227958 0 0.479546 0.979167 0 6.378928 0
190
+ N N156 1 0.33212074 0.11661603 0.50708427 1 -0.620228 0 -0.222028 -0.239163 0 3.356782 0
191
+ N N157 1 0.83211860 0.88338451 0.49291595 1 -0.619789 0 -0.222084 -0.239271 0 3.3568 0
192
+ N N158 1 0.25297874 0.02657654 0.49478678 1 -0.319255 0 -0.011717 0.312397 0 3.808396 0
193
+ N N159 1 0.75297606 0.97342295 0.50521279 1 -0.319144 0 -0.011682 0.312574 0 3.808374 0
194
+ N N160 1 0.78096925 0.04137853 0.00484772 1 -0.30831 0 -0.008949 0.319398 0 3.811224 0
195
+ N N161 1 0.28097253 0.95862505 0.99515413 1 -0.308381 0 -0.008851 0.319541 0 3.811113 0
196
+ N N162 1 0.15486662 0.02102578 0.45043078 1 -0.617867 0 -0.221529 -0.243369 0 3.32826 0
197
+ N N163 1 0.65485986 0.97897420 0.54956741 1 -0.617971 0 -0.221472 -0.243418 0 3.328373 0
198
+ N N164 1 0.83905443 0.07280866 0.77450095 1 -0.767962 0 -0.120024 0.135821 0 3.69584 0
199
+ N N165 1 0.33905019 0.92718871 0.22549626 1 -0.768332 0 -0.120077 0.135737 0 3.695797 0
200
+ N N166 1 0.40047002 0.14633376 0.66997363 1 -0.617788 0 -0.229179 -0.190569 0 3.577715 0
201
+ N N167 1 0.90046884 0.85366860 0.33002688 1 -0.61774 0 -0.229218 -0.190563 0 3.577863 0
202
+ N N168 1 0.93978821 0.12975759 0.86157274 1 -0.643322 0 -0.233544 -0.202743 0 3.60084 0
203
+ N N169 1 0.43978859 0.87023609 0.13842549 1 -0.643227 0 -0.233521 -0.202634 0 3.600704 0
204
+ N N170 1 0.68456826 0.03602698 0.04866335 1 -0.616434 0 -0.219554 -0.246901 0 3.318115 0
205
+ N N171 1 0.18456907 0.96397548 0.95133959 1 -0.61631 0 -0.219512 -0.246888 0 3.318055 0
206
+ N N172 1 0.32129977 0.09206515 0.74889794 1 -0.765362 0 -0.119959 0.134469 0 3.692935 0
207
+ N N173 1 0.82130496 0.90794017 0.25110326 1 -0.765346 0 -0.120022 0.134479 0 3.693022 0
208
+ N N174 1 0.86549948 0.12854462 0.01343663 1 -0.613291 0 -0.212478 -0.243461 0 3.297863 0
209
+ N N175 1 0.36550003 0.87145682 0.98656551 1 -0.613276 0 -0.212606 -0.243662 0 3.2978 0
210
+ N N176 1 0.39165885 0.06260056 0.69555582 1 -0.089479 0 -0.078268 -0.095685 0 3.177625 0
211
+ N N177 1 0.89166234 0.93740418 0.30444628 1 -0.089676 0 -0.078286 -0.095832 0 3.177795 0
212
+ N N178 1 0.93331818 0.04785845 0.81566821 1 -0.08436 0 -0.08228 -0.099644 0 3.183074 0
213
+ N N179 1 0.43331930 0.95213680 0.18433063 1 -0.084214 0 -0.082233 -0.099649 0 3.183013 0
214
+ O O180 1 0.71664012 0.24911231 0.61365346 1 -1.313942 0 -0.355594 -0.571247 0 2.349824 0
215
+ O O181 1 0.21664483 0.75089104 0.38635139 1 -1.313784 0 -0.355566 -0.571233 0 2.349746 0
216
+ O O182 1 0.67335600 0.44287605 0.62069799 1 -1.314761 0 -0.344192 -0.539634 0 2.168805 0
217
+ O O183 1 0.17334531 0.55712880 0.37930211 1 -1.314682 0 -0.344163 -0.539582 0 2.168713 0
218
+ O O184 1 0.65543893 0.31594898 0.52191282 1 -1.321988 0 -0.344968 -0.569212 0 2.222851 0
219
+ O O185 1 0.15544280 0.68404937 0.47809006 1 -1.321977 0 -0.344909 -0.569127 0 2.222942 0
220
+ O O186 1 0.26320847 0.23675425 0.97652199 1 -1.305164 0 -0.360151 -0.57594 0 2.427935 0
221
+ O O187 1 0.76321577 0.76324445 0.02348017 1 -1.305195 0 -0.360215 -0.576058 0 2.427847 0
222
+ O O188 1 0.15263620 0.40481956 0.03188609 1 -1.302994 0 -0.33552 -0.551967 0 2.255487 0
223
+ O O189 1 0.65263791 0.59518362 0.96811379 1 -1.302942 0 -0.33553 -0.552023 0 2.255549 0
224
+ O O190 1 0.30057401 0.29174836 0.08666256 1 -1.315929 0 -0.346616 -0.555218 0 2.197851 0
225
+ O O191 1 0.80058256 0.70825447 0.91334011 1 -1.315904 0 -0.346569 -0.555272 0 2.197795 0
226
+ F F192 1 0.99772837 0.36882234 0.62128718 1 -0.615806 0 -0.104715 -0.190325 0 1.33596 0
227
+ F F193 1 0.49772467 0.63116750 0.37871156 1 -0.615951 0 -0.104689 -0.190304 0 1.335953 0
228
+ F F194 1 0.94552568 0.44361034 0.54392521 1 -0.614337 0 -0.093482 -0.173797 0 1.333014 0
229
+ F F195 1 0.44552101 0.55638014 0.45607354 1 -0.614484 0 -0.093565 -0.173827 0 1.33304 0
230
+ F F196 1 0.97166286 0.26864477 0.53039284 1 -0.62209 0 -0.097607 -0.189133 0 1.382892 0
231
+ F F197 1 0.47167464 0.73134901 0.46960631 1 -0.621871 0 -0.097614 -0.189132 0 1.382779 0
232
+ F F198 1 0.47402389 0.47790844 0.05900660 1 -0.614233 0 -0.089687 -0.180682 0 1.37592 0
233
+ F F199 1 0.97401842 0.52208612 0.94099532 1 -0.614222 0 -0.089644 -0.180746 0 1.375931 0
234
+ F F200 1 0.55756007 0.32631052 0.00549382 1 -0.627156 0 -0.097078 -0.186301 0 1.35673 0
235
+ F F201 1 0.05756293 0.67368189 0.99450916 1 -0.627098 0 -0.097125 -0.186337 0 1.356658 0
236
+ F F202 1 0.42330021 0.43325042 0.96156364 1 -0.60993 0 -0.092167 -0.168111 0 1.356844 0
237
+ F F203 1 0.92329224 0.56674559 0.03843749 1 -0.609964 0 -0.092235 -0.168219 0 1.356901 0
qmof_database/relaxed_structures/qmof-3faf53c.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuPH6(CO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.40525264
5
+ _cell_length_b 7.50282600
6
+ _cell_length_c 10.76316157
7
+ _cell_angle_alpha 90.00028290
8
+ _cell_angle_beta 92.91931319
9
+ _cell_angle_gamma 90.00053743
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuPH6(CO)4
12
+ _chemical_formula_sum 'Cu4 P4 H24 C16 O16'
13
+ _cell_volume 597.22866090
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.93072480 0.68963452 0.96422013 1 1.095361 -0.720973 1.618606 -0.538 1.110331 -0.827444 1.990942 -0.675 1.187449 -0.894744 1.93626 -0.757 0.739779 1.049029 -0.770574 2.044776 -0.615
45
+ Cu Cu1 1 0.56926933 0.18963264 0.03577334 1 1.095128 -0.72094 1.618755 -0.538 1.110202 -0.827419 1.990938 -0.675 1.18726 -0.894721 1.936364 -0.757 0.739712 1.048897 -0.770546 2.044812 -0.615
46
+ Cu Cu2 1 0.06926015 0.31035684 0.03577750 1 1.095134 0.720916 1.618701 0.538 1.110281 0.827416 1.99077 0.675 1.1873 0.894723 1.936244 0.757 0.739707 1.048953 0.770537 2.044667 0.615
47
+ Cu Cu3 1 0.43072509 0.81037605 0.96422740 1 1.095282 0.720978 1.618712 0.538 1.110273 0.827437 1.991037 0.675 1.187396 0.894738 1.936374 0.757 0.739738 1.048971 0.770572 2.044911 0.615
48
+ P P4 1 0.15496386 0.95092159 0.14570533 1 1.504119 0.001638 4.770629 0.002 1.368777 0.003215 5.269007 0.003 1.425442 0.002874 5.226193 0.003 0.334787 1.328784 0.003228 5.295606 0.003
49
+ P P5 1 0.34503895 0.45091471 0.85429136 1 1.504162 0.001636 4.770595 0.002 1.368915 0.003209 5.268963 0.003 1.425578 0.002871 5.226158 0.003 0.334867 1.328913 0.003221 5.295546 0.003
50
+ P P6 1 0.84503595 0.04908043 0.85429095 1 1.504146 -0.00164 4.770732 -0.002 1.368852 -0.003214 5.269098 -0.003 1.425516 -0.002873 5.226295 -0.003 0.334805 1.328853 -0.003225 5.295684 -0.003
51
+ P P7 1 0.65496356 0.54908198 0.14570315 1 1.50413 -0.001635 4.770565 -0.002 1.36883 -0.003213 5.268929 -0.003 1.425494 -0.002872 5.226121 -0.003 0.334808 1.328829 -0.003225 5.295527 -0.003
52
+ H H8 1 0.85874783 0.43745806 0.82816577 1 0.428097 0.000212 0.864126 0.002 0.403069 -0.000434 0.926992 0.0 0.413927 -0.000266 0.911771 0.0 0.295189 0.39509 -0.000566 0.938231 0.0
53
+ H H9 1 0.64124875 0.93746633 0.17183329 1 0.428086 0.000211 0.864199 0.002 0.403067 -0.000434 0.927012 0.0 0.413925 -0.000266 0.911791 0.0 0.295168 0.395089 -0.000566 0.938252 0.0
54
+ H H10 1 0.14123847 0.56254129 0.17183191 1 0.428063 -0.000212 0.864191 -0.002 0.403031 0.000434 0.927051 0.0 0.413889 0.000266 0.911828 0.0 0.295168 0.395045 0.000566 0.938296 0.0
55
+ H H11 1 0.35874837 0.06253836 0.82816754 1 0.428065 -0.000212 0.864199 -0.002 0.403035 0.000434 0.92706 0.0 0.413894 0.000265 0.911838 0.0 0.295147 0.395057 0.000566 0.9383 0.0
56
+ H H12 1 0.69185809 0.57226114 0.82203476 1 0.430056 0.000945 0.87394 0.002 0.402447 0.00029 0.932972 0.001 0.41436 0.000296 0.916138 0.001 0.293589 0.393899 0.000289 0.945067 0.001
57
+ H H13 1 0.80814573 0.07226780 0.17796513 1 0.430052 0.000945 0.873942 0.002 0.402426 0.00029 0.933 0.001 0.414339 0.000296 0.916164 0.001 0.293594 0.393886 0.000289 0.945086 0.001
58
+ H H14 1 0.30813634 0.42773288 0.17796784 1 0.430044 -0.000945 0.873941 -0.002 0.4024 -0.00029 0.933014 -0.001 0.414306 -0.000296 0.916192 -0.001 0.2936 0.39386 -0.000289 0.945098 -0.001
59
+ H H15 1 0.19185545 0.92773289 0.82203583 1 0.430049 -0.000945 0.87394 -0.002 0.402425 -0.00029 0.932998 -0.001 0.414339 -0.000297 0.916161 -0.001 0.293588 0.393881 -0.000289 0.945089 -0.001
60
+ H H16 1 0.32887346 0.82375891 0.31568426 1 0.142443 0.000531 0.946364 0.001 0.155016 0.000271 1.004353 0.0 0.157648 0.000173 1.004237 0.0 0.107846 0.152955 0.00035 1.004828 0.0
61
+ H H17 1 0.17113623 0.32376255 0.68431686 1 0.14244 0.000531 0.946406 0.001 0.154979 0.000271 1.004439 0.0 0.157609 0.000173 1.004326 0.0 0.107864 0.15292 0.00035 1.004911 0.0
62
+ H H18 1 0.67113582 0.17624045 0.68431233 1 0.142461 -0.000534 0.946366 -0.001 0.155026 -0.000271 1.004352 0.0 0.157658 -0.000174 1.004237 0.0 0.107887 0.152966 -0.00035 1.004824 0.0
63
+ H H19 1 0.82886765 0.67624480 0.31568234 1 0.142447 -0.000534 0.946383 -0.001 0.155019 -0.000271 1.00437 0.0 0.157652 -0.000174 1.004253 0.0 0.107868 0.15296 -0.00035 1.004844 0.0
64
+ H H20 1 0.35192694 0.05779160 0.30559405 1 0.151879 -0.001944 0.925526 -0.003 0.167138 -0.000896 0.977064 -0.001 0.16819 -0.000504 0.978266 -0.001 0.116271 0.166504 -0.001293 0.976219 -0.002
65
+ H H21 1 0.14807337 0.55779696 0.69440305 1 0.15187 -0.001941 0.925516 -0.003 0.167112 -0.000896 0.977092 -0.001 0.168159 -0.000504 0.978301 -0.001 0.116255 0.166476 -0.001293 0.976245 -0.002
66
+ H H22 1 0.64808100 0.94220376 0.69440621 1 0.151914 0.00194 0.925509 0.003 0.167178 0.000896 0.977031 0.001 0.168227 0.000504 0.978236 0.001 0.116289 0.166541 0.001293 0.976184 0.002
67
+ H H23 1 0.85192237 0.44220772 0.30558845 1 0.151923 0.001944 0.925501 0.003 0.167167 0.000897 0.977047 0.001 0.168217 0.000504 0.978254 0.001 0.116303 0.166534 0.001293 0.976202 0.002
68
+ H H24 1 0.11767047 0.69717680 0.45839789 1 0.094957 0.000148 0.955446 0.0 0.108558 9.1e-05 1.010448 0.0 0.110732 6e-05 1.01076 0.0 0.099961 0.107102 0.000124 1.010233 0.0
69
+ H H25 1 0.38233796 0.19718272 0.54159717 1 0.094824 0.000149 0.955497 0.0 0.108411 9.1e-05 1.01053 0.0 0.11058 6e-05 1.010852 0.0 0.099946 0.106957 0.000124 1.010311 0.0
70
+ H H26 1 0.88233746 0.30281589 0.54159772 1 0.09489 -0.000152 0.955372 0.0 0.108487 -9.1e-05 1.010391 0.0 0.110655 -6e-05 1.010714 0.0 0.099957 0.107032 -0.000124 1.010172 0.0
71
+ H H27 1 0.61766862 0.80281930 0.45840119 1 0.094858 -0.00015 0.955492 0.0 0.108445 -9.1e-05 1.010527 0.0 0.110622 -6e-05 1.010829 0.0 0.099939 0.10699 -0.000124 1.01031 0.0
72
+ H H28 1 0.90607147 0.74356889 0.62748115 1 0.103516 -0.000166 0.965798 0.0 0.111613 -6.3e-05 1.031733 0.0 0.114512 -2e-05 1.030366 0.0 0.097967 0.109711 -0.00011 1.032563 0.0
73
+ H H29 1 0.59393942 0.24357362 0.37251400 1 0.103425 -0.000164 0.965865 0.0 0.11155 -6.3e-05 1.031766 0.0 0.114449 -2e-05 1.030402 0.0 0.097991 0.109659 -0.00011 1.0326 0.0
74
+ H H30 1 0.09393645 0.25642380 0.37251354 1 0.103387 0.000165 0.965695 0.0 0.111474 6.3e-05 1.031682 0.0 0.114373 2e-05 1.030318 0.0 0.097957 0.109582 0.00011 1.032515 0.0
75
+ H H31 1 0.40606986 0.75642707 0.62748352 1 0.103508 0.000165 0.965745 0.0 0.111585 6.3e-05 1.0317 0.0 0.114484 2e-05 1.030333 0.0 0.097982 0.109685 0.00011 1.032527 0.0
76
+ C C32 1 0.25245549 0.94871143 0.30411653 1 -0.476377 -0.007931 3.671618 -0.008 -0.493507 -0.003454 3.901332 -0.004 -0.504609 -0.002061 3.910861 -0.002 -0.162626 -0.485948 -0.004945 3.894828 -0.005
77
+ C C33 1 0.24754728 0.44871986 0.69587643 1 -0.476429 -0.007943 3.671955 -0.008 -0.493478 -0.003456 3.901572 -0.004 -0.504578 -0.002061 3.911106 -0.002 -0.162631 -0.485923 -0.004948 3.895063 -0.005
78
+ C C34 1 0.74754838 0.05128259 0.69587988 1 -0.476535 0.007949 3.671934 0.008 -0.493625 0.003456 3.901607 0.004 -0.504729 0.002065 3.911136 0.002 -0.162665 -0.486068 0.004947 3.895098 0.005
79
+ C C35 1 0.75245253 0.55128882 0.30411891 1 -0.476443 0.007941 3.671702 0.008 -0.493572 0.003456 3.901458 0.004 -0.504674 0.002063 3.910988 0.002 -0.16266 -0.486012 0.004947 3.894951 0.005
80
+ C C36 1 0.12044245 0.97378839 0.40393032 1 0.147574 0.005188 3.760772 0.005 0.15305 0.001126 4.011321 0.001 0.153741 0.000685 4.036956 0.001 -0.014282 0.153546 0.001612 3.992658 0.002
81
+ C C37 1 0.37956739 0.47379200 0.59607969 1 0.147669 0.005163 3.761075 0.005 0.153088 0.001125 4.011675 0.001 0.15378 0.000685 4.037306 0.001 -0.014209 0.153589 0.001611 3.992999 0.002
82
+ C C38 1 0.87957229 0.02620963 0.59608132 1 0.147774 -0.005191 3.761124 -0.005 0.153218 -0.001125 4.01168 -0.001 0.15391 -0.000686 4.037312 -0.001 -0.014157 0.153716 -0.00161 3.993005 -0.002
83
+ C C39 1 0.62043652 0.52621135 0.40392787 1 0.147579 -0.005185 3.760766 -0.005 0.153009 -0.001126 4.011377 -0.001 0.153701 -0.000685 4.037006 -0.001 -0.014306 0.153506 -0.001613 3.99271 -0.002
84
+ C C40 1 0.06561689 0.83017984 0.47623630 1 -0.128174 -0.004581 3.751816 -0.005 -0.147116 -0.000585 4.010753 -0.001 -0.149963 -0.000338 4.033021 0.0 -0.09645 -0.144994 -0.000957 3.994614 -0.001
85
+ C C41 1 0.43438340 0.33020077 0.52376174 1 -0.127916 -0.004565 3.752036 -0.005 -0.146824 -0.000585 4.010986 -0.001 -0.149665 -0.000338 4.033239 0.0 -0.09639 -0.144705 -0.000957 3.994852 -0.001
86
+ C C42 1 0.93437751 0.16979152 0.52375700 1 -0.128077 0.004587 3.752272 0.005 -0.146997 0.000585 4.011227 0.001 -0.149838 0.000338 4.033484 0.0 -0.096445 -0.144876 0.000957 3.995093 0.001
87
+ C C43 1 0.56561915 0.66981324 0.47624206 1 -0.127889 0.004578 3.75175 0.005 -0.146811 0.000585 4.010677 0.001 -0.149652 0.000338 4.032939 0.0 -0.096336 -0.144689 0.000958 3.994537 0.001
88
+ C C44 1 0.94753560 0.85595587 0.57137778 1 -0.117201 0.006794 3.732698 0.006 -0.145271 0.001228 3.998789 0.001 -0.148287 0.000667 4.020536 0.001 -0.095744 -0.142468 0.001933 3.982671 0.002
89
+ C C45 1 0.55245750 0.35596594 0.42862831 1 -0.117159 0.006766 3.732985 0.006 -0.145261 0.001227 3.999096 0.001 -0.148275 0.000667 4.020843 0.001 -0.095762 -0.142468 0.001931 3.982981 0.002
90
+ C C46 1 0.05245209 0.14402882 0.42863110 1 -0.11706 -0.006781 3.732885 -0.006 -0.145153 -0.001226 3.999001 -0.001 -0.14817 -0.000667 4.020754 -0.001 -0.095705 -0.142359 -0.00193 3.982885 -0.002
91
+ C C47 1 0.44754235 0.64403741 0.57137818 1 -0.117282 -0.006775 3.732875 -0.006 -0.145333 -0.001227 3.999003 -0.001 -0.148353 -0.000668 4.020753 -0.001 -0.095817 -0.142526 -0.001932 3.98287 -0.002
92
+ O O48 1 0.82608360 0.56479253 0.81028954 1 -0.778792 -0.074153 1.886844 -0.097 -0.741396 -0.056407 2.091159 -0.08 -0.776613 -0.043379 2.060095 -0.065 -0.566515 -0.71731 -0.063315 2.11409 -0.086
93
+ O O49 1 0.67391744 0.06479537 0.18971209 1 -0.778713 -0.074136 1.886889 -0.097 -0.741353 -0.056398 2.091179 -0.08 -0.776555 -0.043371 2.060144 -0.065 -0.566469 -0.717274 -0.0633 2.114105 -0.086
94
+ O O50 1 0.17390949 0.43521082 0.18971766 1 -0.778683 0.074145 1.886813 0.097 -0.741288 0.056402 2.091136 0.08 -0.776494 0.043374 2.060134 0.065 -0.566479 -0.717193 0.063305 2.114077 0.086
95
+ O O51 1 0.32608374 0.93520532 0.81028887 1 -0.77873 0.074149 1.886891 0.097 -0.741341 0.056405 2.091194 0.08 -0.776558 0.043377 2.060147 0.065 -0.566461 -0.717261 0.063311 2.114119 0.086
96
+ O O52 1 0.06334742 0.76794336 0.12111325 1 -0.844389 -0.055573 2.043904 -0.074 -0.78883 -0.039391 2.333915 -0.056 -0.827662 -0.031313 2.311347 -0.047 -0.374126 -0.759896 -0.0427 2.348417 -0.059
97
+ O O53 1 0.43665094 0.26792550 0.87889380 1 -0.844276 -0.055582 2.043898 -0.074 -0.788769 -0.039397 2.333872 -0.056 -0.827619 -0.031319 2.311373 -0.047 -0.374106 -0.759834 -0.042707 2.348374 -0.059
98
+ O O54 1 0.93664297 0.23206533 0.87889386 1 -0.84426 0.055576 2.04389 0.074 -0.788819 0.039396 2.333991 0.056 -0.827608 0.031317 2.311385 0.047 -0.374182 -0.759888 0.042705 2.348503 0.059
99
+ O O55 1 0.56334351 0.73206319 0.12111251 1 -0.844361 0.055578 2.043982 0.074 -0.788823 0.039394 2.333967 0.056 -0.827674 0.031316 2.311437 0.047 -0.374109 -0.759889 0.042703 2.34848 0.059
100
+ O O56 1 0.01200295 0.10217670 0.13433397 1 -0.852956 0.062962 2.102178 0.084 -0.789162 0.04257 2.388526 0.06 -0.827429 0.032889 2.366054 0.048 -0.377685 -0.761464 0.048156 2.403546 0.066
101
+ O O57 1 0.48800051 0.60217442 0.86566617 1 -0.852931 0.062955 2.101925 0.084 -0.789259 0.042559 2.388419 0.06 -0.827536 0.032877 2.365905 0.048 -0.377697 -0.761571 0.048152 2.403486 0.066
102
+ O O58 1 0.98799149 0.89782266 0.86567048 1 -0.853014 -0.062948 2.102083 -0.083 -0.789221 -0.042559 2.388451 -0.06 -0.827533 -0.032881 2.366008 -0.048 -0.377674 -0.76151 -0.04815 2.403447 -0.066
103
+ O O59 1 0.51199256 0.39782760 0.13433545 1 -0.85297 -0.062959 2.10202 -0.084 -0.789181 -0.042566 2.388335 -0.06 -0.827473 -0.032885 2.365919 -0.048 -0.377714 -0.761483 -0.048155 2.403353 -0.066
104
+ O O60 1 0.31094709 0.99331670 0.05998706 1 -0.900183 0.063175 2.14003 0.084 -0.874755 0.04048 2.493325 0.058 -0.911437 0.03084 2.462557 0.046 -0.398043 -0.844575 0.046558 2.511511 0.064
105
+ O O61 1 0.18906694 0.49334364 0.94000643 1 -0.900238 0.063175 2.140013 0.084 -0.874862 0.04048 2.493305 0.058 -0.911526 0.030836 2.462524 0.046 -0.398031 -0.844672 0.046563 2.511482 0.064
106
+ O O62 1 0.68905948 0.00667333 0.94000573 1 -0.900126 -0.063175 2.139879 -0.084 -0.874733 -0.040481 2.493201 -0.058 -0.911396 -0.030842 2.462405 -0.046 -0.398033 -0.844553 -0.046562 2.511388 -0.064
107
+ O O63 1 0.81094773 0.50667971 0.05998662 1 -0.900146 -0.063169 2.139911 -0.084 -0.874741 -0.040475 2.493224 -0.058 -0.911404 -0.030834 2.462418 -0.046 -0.398022 -0.844557 -0.046553 2.511406 -0.064
qmof_database/relaxed_structures/qmof-401de6d.cif ADDED
@@ -0,0 +1,180 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H13RhC18NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.15667728
5
+ _cell_length_b 11.58473771
6
+ _cell_length_c 15.59549741
7
+ _cell_angle_alpha 94.02003981
8
+ _cell_angle_beta 90.00080556
9
+ _cell_angle_gamma 90.00047162
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H13RhC18NO4
12
+ _chemical_formula_sum 'H52 Rh4 C72 N4 O16'
13
+ _cell_volume 1830.48945235
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ H H0 1 0.32783716 0.65246733 0.76757603 1 0 0.103892 0.103224 0 1.032719 0
34
+ H H1 1 0.17217412 0.15244841 0.26759013 1 0 0.103944 0.103259 0 1.032787 0
35
+ H H2 1 0.67217970 0.34755067 0.23241182 1 0 0.103916 0.10323 0 1.032773 0
36
+ H H3 1 0.82781812 0.84754966 0.73239850 1 0 0.103956 0.103216 0 1.032714 0
37
+ H H4 1 0.34727470 0.73755832 0.91909519 1 0 0.105627 0.110944 0 0.99201 0
38
+ H H5 1 0.15272198 0.23753754 0.41910708 1 0 0.105653 0.110998 0 0.991835 0
39
+ H H6 1 0.65273034 0.26245619 0.08089438 1 0 0.105605 0.110939 0 0.991887 0
40
+ H H7 1 0.84727322 0.76246573 0.58088184 1 0 0.105615 0.110944 0 0.991911 0
41
+ H H8 1 0.56993795 0.77181902 0.98312239 1 0 0.097825 0.090508 0 1.035752 0
42
+ H H9 1 0.93005875 0.27180759 0.48312192 1 0 0.097818 0.090542 0 1.035785 0
43
+ H H10 1 0.43007398 0.22817468 0.01686983 1 0 0.097845 0.090495 0 1.0357 0
44
+ H H11 1 0.06993251 0.72818874 0.51686789 1 0 0.097857 0.090495 0 1.035762 0
45
+ H H12 1 0.76956115 0.73400937 0.89537124 1 0 0.101614 0.105685 0 1.020901 0
46
+ H H13 1 0.73044017 0.23399729 0.39535804 1 0 0.101636 0.105755 0 1.020981 0
47
+ H H14 1 0.23045275 0.26598597 0.10463005 1 0 0.101704 0.105886 0 1.020828 0
48
+ H H15 1 0.26955011 0.76599208 0.60463521 1 0 0.101665 0.105768 0 1.020841 0
49
+ H H16 1 0.74874717 0.64856978 0.74341252 1 0 0.102202 0.101794 0 1.029293 0
50
+ H H17 1 0.75126972 0.14856222 0.24339785 1 0 0.10218 0.10179 0 1.029282 0
51
+ H H18 1 0.25128446 0.35143425 0.25658542 1 0 0.102188 0.101813 0 1.029384 0
52
+ H H19 1 0.24871760 0.85143583 0.75659334 1 0 0.102193 0.101794 0 1.029326 0
53
+ H H20 1 0.23206568 0.81541806 0.42880991 1 0 0.10284 0.10482 0 1.020968 0
54
+ H H21 1 0.26793194 0.31541529 0.92880307 1 0 0.102832 0.104753 0 1.021105 0
55
+ H H22 1 0.76790490 0.18459101 0.57120372 1 0 0.102784 0.104682 0 1.021012 0
56
+ H H23 1 0.73208787 0.68458520 0.07120237 1 0 0.10278 0.104679 0 1.021039 0
57
+ H H24 1 0.19388860 0.01635614 0.38833206 1 0 0.096942 0.094297 0 1.036308 0
58
+ H H25 1 0.30611913 0.51635485 0.88832814 1 0 0.096924 0.094233 0 1.036235 0
59
+ H H26 1 0.80607410 0.98365461 0.61168552 1 0 0.096903 0.094242 0 1.036308 0
60
+ H H27 1 0.69392628 0.48364815 0.11168578 1 0 0.096882 0.094241 0 1.036311 0
61
+ H H28 1 0.38503107 0.14174769 0.35574532 1 0 0.10036 0.097892 0 1.011236 0
62
+ H H29 1 0.11497417 0.64175420 0.85575553 1 0 0.100326 0.097925 0 1.011224 0
63
+ H H30 1 0.61493460 0.85824165 0.64424985 1 0 0.10043 0.098059 0 1.011125 0
64
+ H H31 1 0.88506238 0.35823677 0.14424936 1 0 0.100397 0.098024 0 1.01109 0
65
+ H H32 1 0.61308373 0.06427429 0.36445598 1 0 0.098357 0.094455 0 1.034148 0
66
+ H H33 1 0.88692420 0.56428051 0.86446028 1 0 0.098345 0.0944 0 1.034167 0
67
+ H H34 1 0.38687898 0.93570993 0.63553248 1 0 0.09841 0.094537 0 1.033949 0
68
+ H H35 1 0.11311925 0.43571147 0.13553120 1 0 0.098405 0.094542 0 1.03394 0
69
+ H H36 1 0.64983515 0.86307047 0.40549619 1 0 0.105718 0.110086 0 0.996443 0
70
+ H H37 1 0.85015972 0.36307700 0.90549383 1 0 0.105682 0.110086 0 0.996415 0
71
+ H H38 1 0.35013150 0.13691193 0.59450050 1 0 0.105753 0.110173 0 0.996556 0
72
+ H H39 1 0.14986994 0.63691669 0.09450032 1 0 0.105727 0.110162 0 0.99644 0
73
+ H H40 1 0.22362557 0.41816115 0.65586215 1 0 0.120482 0.094639 0 0.990352 0
74
+ H H41 1 0.27637195 0.91816344 0.15586616 1 0 0.120526 0.094691 0 0.990504 0
75
+ H H42 1 0.77637554 0.58186180 0.34414843 1 0 0.120535 0.094617 0 0.990337 0
76
+ H H43 1 0.72361143 0.08187753 0.84415893 1 0 0.120531 0.094587 0 0.990413 0
77
+ H H44 1 0.99483211 0.40876066 0.71345650 1 0 0.105773 0.113362 0 1.018387 0
78
+ H H45 1 0.50515799 0.90875552 0.21346022 1 0 0.105707 0.113303 0 1.018434 0
79
+ H H46 1 0.00516604 0.59125980 0.28654432 1 0 0.105722 0.113266 0 1.018302 0
80
+ H H47 1 0.49481751 0.09125613 0.78655485 1 0 0.105659 0.113229 0 1.018267 0
81
+ H H48 1 0.80504290 0.46347905 0.62016391 1 0 0.114493 0.131387 0 1.020278 0
82
+ H H49 1 0.69495059 0.96346590 0.12017271 1 0 0.114506 0.131455 0 1.020331 0
83
+ H H50 1 0.19495722 0.53653280 0.37983192 1 0 0.114481 0.131366 0 1.02046 0
84
+ H H51 1 0.30503870 0.03651463 0.87983734 1 0 0.114482 0.131393 0 1.020453 0
85
+ Rh Rh52 1 0.38224607 0.48960459 0.51058680 1 0 0.633397 0.535306 0 3.745839 0
86
+ Rh Rh53 1 0.11775189 0.98960561 0.01058739 1 0 0.633382 0.53516 0 3.746004 0
87
+ Rh Rh54 1 0.61774716 0.51039601 0.48940775 1 0 0.633276 0.535041 0 3.745943 0
88
+ Rh Rh55 1 0.88225118 0.01039496 0.98941036 1 0 0.633237 0.535134 0 3.745683 0
89
+ C C56 1 0.52366252 0.59365992 0.65760353 1 0 0.212381 0.532509 0 4.131991 0
90
+ C C57 1 0.97634706 0.09365756 0.15760015 1 0 0.212447 0.532647 0 4.13194 0
91
+ C C58 1 0.47635335 0.40634153 0.34239363 1 0 0.212339 0.532531 0 4.132369 0
92
+ C C59 1 0.02364420 0.90633960 0.84239291 1 0 0.212294 0.532398 0 4.132518 0
93
+ C C60 1 0.53683537 0.64493511 0.74722995 1 0 -0.022643 -0.040926 0 4.003078 0
94
+ C C61 1 0.96317763 0.14493263 0.24722773 1 0 -0.022692 -0.041009 0 4.002818 0
95
+ C C62 1 0.46318740 0.35506892 0.25276800 1 0 -0.022724 -0.041148 0 4.002727 0
96
+ C C63 1 0.03680871 0.85506800 0.75276489 1 0 -0.022783 -0.041388 0 4.003042 0
97
+ C C64 1 0.42380792 0.67031850 0.79660886 1 0 -0.086378 -0.100006 0 3.97556 0
98
+ C C65 1 0.07620613 0.17031103 0.29661122 1 0 -0.086416 -0.100045 0 3.975364 0
99
+ C C66 1 0.57621484 0.32968817 0.20338604 1 0 -0.086346 -0.099926 0 3.975114 0
100
+ C C67 1 0.92378710 0.82968703 0.70337805 1 0 -0.086327 -0.099705 0 3.975052 0
101
+ C C68 1 0.43544476 0.71671068 0.88115163 1 0 -0.092073 -0.091556 0 4.004732 0
102
+ C C69 1 0.06455287 0.21670659 0.38115343 1 0 -0.092136 -0.091621 0 4.004793 0
103
+ C C70 1 0.56456521 0.28328126 0.11884434 1 0 -0.092036 -0.091562 0 4.004493 0
104
+ C C71 1 0.93543839 0.78328889 0.61883504 1 0 -0.092133 -0.091682 0 4.004691 0
105
+ C C72 1 0.56025575 0.73694130 0.91678405 1 0 -0.085849 -0.066316 0 3.984759 0
106
+ C C73 1 0.93974804 0.23693258 0.41678062 1 0 -0.085801 -0.066325 0 3.984941 0
107
+ C C74 1 0.43976013 0.26304977 0.08321186 1 0 -0.085958 -0.06632 0 3.984719 0
108
+ C C75 1 0.06024519 0.76306032 0.58320578 1 0 -0.085988 -0.066506 0 3.985043 0
109
+ C C76 1 0.67325662 0.71393197 0.86741245 1 0 -0.091725 -0.083487 0 3.994489 0
110
+ C C77 1 0.82674292 0.21393107 0.36739948 1 0 -0.091717 -0.083565 0 3.994423 0
111
+ C C78 1 0.32676417 0.28605381 0.13259214 1 0 -0.09173 -0.083685 0 3.994474 0
112
+ C C79 1 0.17323554 0.78605744 0.63259244 1 0 -0.09165 -0.08333 0 3.994281 0
113
+ C C80 1 0.66185411 0.66767182 0.78282988 1 0 -0.08711 -0.102861 0 3.974686 0
114
+ C C81 1 0.83816185 0.16767444 0.28282042 1 0 -0.087112 -0.102842 0 3.974631 0
115
+ C C82 1 0.33816668 0.33231655 0.21717550 1 0 -0.087115 -0.102828 0 3.974663 0
116
+ C C83 1 0.16183138 0.83231400 0.71717791 1 0 -0.087079 -0.102784 0 3.974461 0
117
+ C C84 1 0.46460500 0.70775036 0.44606709 1 0 0.212686 0.53362 0 4.128128 0
118
+ C C85 1 0.03540184 0.20775082 0.94606412 1 0 0.212699 0.533693 0 4.12797 0
119
+ C C86 1 0.53538527 0.29224586 0.55393361 1 0 0.212466 0.533308 0 4.128074 0
120
+ C C87 1 0.96461896 0.79224456 0.05393333 1 0 0.212557 0.533457 0 4.127967 0
121
+ C C88 1 0.44306574 0.82677904 0.41900321 1 0 -0.022197 -0.042667 0 4.00605 0
122
+ C C89 1 0.05693178 0.32677712 0.91899709 1 0 -0.022093 -0.042562 0 4.005917 0
123
+ C C90 1 0.55690583 0.17322141 0.58100671 1 0 -0.021914 -0.042267 0 4.005937 0
124
+ C C91 1 0.94309197 0.67321908 0.08100554 1 0 -0.021997 -0.042406 0 4.006131 0
125
+ C C92 1 0.31471879 0.87041339 0.41402825 1 0 -0.0854 -0.095553 0 3.970144 0
126
+ C C93 1 0.18527803 0.37040733 0.91402304 1 0 -0.085438 -0.095443 0 3.970016 0
127
+ C C94 1 0.68524588 0.12958437 0.58598985 1 0 -0.085622 -0.095775 0 3.970454 0
128
+ C C95 1 0.81475261 0.62958619 0.08598713 1 0 -0.085612 -0.095712 0 3.970589 0
129
+ C C96 1 0.29397902 0.98310957 0.39134151 1 0 -0.094119 -0.0889 0 4.013854 0
130
+ C C97 1 0.20602525 0.48310543 0.89133531 1 0 -0.094077 -0.088861 0 4.013496 0
131
+ C C98 1 0.70599452 0.01689259 0.60866916 1 0 -0.093926 -0.088606 0 4.013554 0
132
+ C C99 1 0.79400638 0.51689504 0.10867270 1 0 -0.093923 -0.088698 0 4.013649 0
133
+ C C100 1 0.40103313 0.05327047 0.37324264 1 0 -0.083609 -0.067566 0 3.981098 0
134
+ C C101 1 0.09897167 0.55327346 0.87324545 1 0 -0.083575 -0.067638 0 3.981079 0
135
+ C C102 1 0.59893450 0.94672319 0.62675342 1 0 -0.083599 -0.067724 0 3.981056 0
136
+ C C103 1 0.90106587 0.44672278 0.12675269 1 0 -0.08355 -0.067644 0 3.98115 0
137
+ C C104 1 0.52914180 0.00998833 0.37799112 1 0 -0.091408 -0.088674 0 4.017237 0
138
+ C C105 1 0.97086099 0.50998919 0.87799458 1 0 -0.091431 -0.088613 0 4.017471 0
139
+ C C106 1 0.47082386 0.99000541 0.62199789 1 0 -0.091528 -0.088783 0 4.017439 0
140
+ C C107 1 0.02917457 0.49000192 0.12199749 1 0 -0.091509 -0.088748 0 4.017391 0
141
+ C C108 1 0.55042479 0.89728680 0.40072303 1 0 -0.081792 -0.092559 0 3.967133 0
142
+ C C109 1 0.94957521 0.39728894 0.90072194 1 0 -0.081761 -0.092614 0 3.967333 0
143
+ C C110 1 0.44954678 0.10270940 0.59927896 1 0 -0.081917 -0.09279 0 3.967643 0
144
+ C C111 1 0.05044755 0.60270731 0.09927556 1 0 -0.081864 -0.092766 0 3.967561 0
145
+ C C112 1 0.13973954 0.43982573 0.61643151 1 0 0.056205 0.100541 0 3.927144 0
146
+ C C113 1 0.36025634 0.93981834 0.11643443 1 0 0.05615 0.100497 0 3.927288 0
147
+ C C114 1 0.86027240 0.56018948 0.38357478 1 0 0.056132 0.100537 0 3.926967 0
148
+ C C115 1 0.63971621 0.06019670 0.88358788 1 0 0.056064 0.100652 0 3.927003 0
149
+ C C116 1 0.01054013 0.43485476 0.64850534 1 0 -0.085023 -0.121989 0 3.992176 0
150
+ C C117 1 0.48945148 0.93484587 0.14850549 1 0 -0.084983 -0.121967 0 3.992056 0
151
+ C C118 1 0.98945704 0.56516472 0.35150633 1 0 -0.084869 -0.121743 0 3.99202 0
152
+ C C119 1 0.51052994 0.06516144 0.85151061 1 0 -0.084801 -0.121766 0 3.991695 0
153
+ C C120 1 0.90645476 0.46490096 0.59785622 1 0 -0.066235 -0.111626 0 3.923001 0
154
+ C C121 1 0.59354810 0.96488619 0.09785760 1 0 -0.066227 -0.111727 0 3.923072 0
155
+ C C122 1 0.09356604 0.53511425 0.40214943 1 0 -0.066319 -0.111749 0 3.923363 0
156
+ C C123 1 0.40642839 0.03509953 0.90215340 1 0 -0.066273 -0.11168 0 3.923083 0
157
+ C C124 1 0.06704237 0.50119192 0.48579182 1 0 0.113258 0.144219 0 3.98927 0
158
+ C C125 1 0.43295160 0.00118778 0.98579856 1 0 0.11321 0.143989 0 3.989535 0
159
+ C C126 1 0.93296366 0.49881741 0.51419681 1 0 0.113427 0.144429 0 3.989516 0
160
+ C C127 1 0.56702981 0.99880837 0.01420855 1 0 0.113503 0.144717 0 3.989893 0
161
+ N N128 1 0.16851497 0.47213990 0.53835871 1 0 -0.321684 -0.216555 0 3.504709 0
162
+ N N129 1 0.33147752 0.97214093 0.03836186 1 0 -0.32165 -0.216383 0 3.504664 0
163
+ N N130 1 0.83150976 0.52785967 0.46165180 1 0 -0.32174 -0.21656 0 3.504866 0
164
+ N N131 1 0.66848617 0.02785937 0.96166152 1 0 -0.321751 -0.216851 0 3.505143 0
165
+ O O132 1 0.40797663 0.56277572 0.63226925 1 0 -0.294406 -0.442919 0 2.469341 0
166
+ O O133 1 0.09202593 0.06277624 0.13226644 1 0 -0.294436 -0.442934 0 2.469632 0
167
+ O O134 1 0.59202842 0.43724308 0.36772378 1 0 -0.294435 -0.442924 0 2.469765 0
168
+ O O135 1 0.90797025 0.93723655 0.86772304 1 0 -0.294419 -0.442866 0 2.469512 0
169
+ O O136 1 0.62907637 0.58416541 0.61222834 1 0 -0.297775 -0.450156 0 2.468099 0
170
+ O O137 1 0.87092523 0.08416734 0.11222811 1 0 -0.297793 -0.450234 0 2.468044 0
171
+ O O138 1 0.37093359 0.41582314 0.38776038 1 0 -0.297681 -0.450059 0 2.467989 0
172
+ O O139 1 0.12906111 0.91582208 0.88776066 1 0 -0.297628 -0.449922 0 2.468132 0
173
+ O O140 1 0.36197791 0.65152808 0.46744577 1 0 -0.296739 -0.450569 0 2.464099 0
174
+ O O141 1 0.13802494 0.15152851 0.96744436 1 0 -0.296725 -0.450549 0 2.464069 0
175
+ O O142 1 0.63800547 0.34846479 0.53254384 1 0 -0.296652 -0.450453 0 2.464106 0
176
+ O O143 1 0.86199389 0.84846175 0.03254574 1 0 -0.296644 -0.450473 0 2.464009 0
177
+ O O144 1 0.58346950 0.67042834 0.44709206 1 0 -0.297875 -0.444326 0 2.442201 0
178
+ O O145 1 0.91653236 0.17042932 0.94709317 1 0 -0.297883 -0.444418 0 2.442047 0
179
+ O O146 1 0.41651684 0.32957651 0.55291043 1 0 -0.297815 -0.444287 0 2.442094 0
180
+ O O147 1 0.08348450 0.82957209 0.05290719 1 0 -0.297895 -0.444364 0 2.442148 0
qmof_database/relaxed_structures/qmof-42411d8.cif ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH19C19(NO)5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.90743381
5
+ _cell_length_b 10.49918209
6
+ _cell_length_c 13.04923849
7
+ _cell_angle_alpha 101.63000023
8
+ _cell_angle_beta 104.35780153
9
+ _cell_angle_gamma 101.34846922
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH19C19(NO)5
12
+ _chemical_formula_sum 'Cd2 H38 C38 N10 O10'
13
+ _cell_volume 1118.14218146
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 0.63863520 0.15353277 0.44297569 1 0 1.138213 0 1.703534 0 0 0.952151 0 2.156062 0 0 1.007533 0 2.103428 0 0 0.77403 0.909731 0 2.193998 0
49
+ Cd Cd1 1 0.36137036 0.84647042 0.55702327 1 0 1.138186 0 1.703579 0 0 0.952128 0 2.156117 0 0 1.00751 0 2.103479 0 0 0.774022 0.90971 0 2.194054 0
50
+ H H2 1 0.50925955 0.35098984 0.14851370 1 0 0.126454 0 0.925577 0 0 0.133895 0 0.98634 0 0 0.138618 0 0.982079 0 0 0.117643 0.130521 0 0.989356 0
51
+ H H3 1 0.49074662 0.64901546 0.85149489 1 0 0.126409 0 0.92558 0 0 0.133845 0 0.986353 0 0 0.138568 0 0.982092 0 0 0.117629 0.130475 0 0.989377 0
52
+ H H4 1 0.98309004 0.42948783 0.17870191 1 0 0.069339 0 0.938694 0 0 0.087134 0 1.000458 0 0 0.087811 0 1.001197 0 0 0.090187 0.086588 0 0.999985 0
53
+ H H5 1 0.01690780 0.57050937 0.82129556 1 0 0.069295 0 0.938768 0 0 0.087124 0 1.000498 0 0 0.087801 0 1.001237 0 0 0.090195 0.086583 0 1.000028 0
54
+ H H6 1 0.17986776 0.49050431 0.17500647 1 0 0.072437 0 0.936131 0 0 0.091994 0 0.995731 0 0 0.091662 0 0.998185 0 0 0.090716 0.092068 0 0.994238 0
55
+ H H7 1 0.82012520 0.50948479 0.82498354 1 0 0.072485 0 0.936001 0 0 0.092016 0 0.99564 0 0 0.091683 0 0.998095 0 0 0.090734 0.092096 0 0.994142 0
56
+ H H8 1 0.48655622 0.76201238 0.16162034 1 0 0.130572 0 0.924681 0 0 0.137549 0 0.986017 0 0 0.14271 0 0.981008 0 0 0.116964 0.133851 0 0.989566 0
57
+ H H9 1 0.51344490 0.23798780 0.83837663 1 0 0.130523 0 0.92478 0 0 0.137505 0 0.986126 0 0 0.142668 0 0.981116 0 0 0.116966 0.133826 0 0.989645 0
58
+ H H10 1 0.18166474 0.35591835 0.79227451 1 0 0.106948 0 0.992362 0 0 0.111507 0 1.06314 0 0 0.113416 0 1.063608 0 0 0.113182 0.110075 0 1.062941 0
59
+ H H11 1 0.81833725 0.64407385 0.20773133 1 0 0.106973 0 0.992391 0 0 0.111552 0 1.063142 0 0 0.113462 0 1.063608 0 0 0.113222 0.110117 0 1.062941 0
60
+ H H12 1 0.87570817 0.37820778 0.34566250 1 0 0.090985 0 0.951364 0 0 0.101216 0 1.01556 0 0 0.103332 0 1.013047 0 0 0.131888 0.099542 0 1.017526 0
61
+ H H13 1 0.12428466 0.62177732 0.65432993 1 0 0.090904 0 0.951457 0 0 0.101163 0 1.015631 0 0 0.103278 0 1.013121 0 0 0.131895 0.099488 0 1.017599 0
62
+ H H14 1 0.12219290 0.15711474 0.89955480 1 0 0.070365 0 0.905143 0 0 0.089071 0 0.962213 0 0 0.089571 0 0.962096 0 0 0.11107 0.088457 0 0.962672 0
63
+ H H15 1 0.87779182 0.84287046 0.10044162 1 0 0.070357 0 0.905205 0 0 0.089076 0 0.962258 0 0 0.08958 0 0.962134 0 0 0.111054 0.088457 0 0.962721 0
64
+ H H16 1 0.91589584 0.09372794 0.88319661 1 0 0.073355 0 0.908347 0 0 0.093384 0 0.96415 0 0 0.093813 0 0.964202 0 0 0.115774 0.092824 0 0.964514 0
65
+ H H17 1 0.08408587 0.90626230 0.11679625 1 0 0.073432 0 0.908267 0 0 0.093406 0 0.964145 0 0 0.093833 0 0.964198 0 0 0.115808 0.09285 0 0.964506 0
66
+ H H18 1 0.72213774 0.08517040 0.70608437 1 0 0.105359 0 0.949587 0 0 0.115692 0 1.010664 0 0 0.118103 0 1.007743 0 0 0.137135 0.113849 0 1.012939 0
67
+ H H19 1 0.27785376 0.91483589 0.29391036 1 0 0.105513 0 0.949405 0 0 0.115834 0 1.010486 0 0 0.118249 0 1.007559 0 0 0.137192 0.11399 0 1.012763 0
68
+ H H20 1 0.99184695 0.19213820 0.09988015 1 0 0.058746 0 0.929796 0 0 0.079301 0 0.984534 0 0 0.080027 0 0.98531 0 0 0.08747 0.078596 0 0.984347 0
69
+ H H21 1 0.00813719 0.80785613 0.90012065 1 0 0.058761 0 0.929771 0 0 0.079286 0 0.984532 0 0 0.080006 0 0.985317 0 0 0.087485 0.078606 0 0.984322 0
70
+ H H22 1 0.19177597 0.25294753 0.10105354 1 0 0.054239 0 0.93583 0 0 0.07379 0 0.996813 0 0 0.074201 0 0.997189 0 0 0.084112 0.073396 0 0.996681 0
71
+ H H23 1 0.80820695 0.74703569 0.89894380 1 0 0.054162 0 0.935976 0 0 0.073744 0 0.996925 0 0 0.074159 0 0.9973 0 0 0.084071 0.07335 0 0.996798 0
72
+ H H24 1 0.19901949 0.13486121 0.33251172 1 0 0.123997 0 0.961389 0 0 0.132147 0 1.026659 0 0 0.135126 0 1.024573 0 0 0.122029 0.12987 0 1.028408 0
73
+ H H25 1 0.80100231 0.86515302 0.66749711 1 0 0.123896 0 0.961392 0 0 0.132104 0 1.026612 0 0 0.135082 0 1.024529 0 0 0.122033 0.129827 0 1.028356 0
74
+ H H26 1 0.00823385 0.34499755 0.57990263 1 0 0.107325 0 0.952083 0 0 0.117487 0 1.010744 0 0 0.119692 0 1.010178 0 0 0.118836 0.115793 0 1.011401 0
75
+ H H27 1 0.99177792 0.65501072 0.42010585 1 0 0.107306 0 0.952138 0 0 0.117501 0 1.010758 0 0 0.119705 0 1.010195 0 0 0.11878 0.115805 0 1.011415 0
76
+ H H28 1 0.28006399 0.35375431 0.30197084 1 0 0.076167 0 0.968403 0 0 0.091476 0 1.033001 0 0 0.091622 0 1.033877 0 0 0.106065 0.091219 0 1.032534 0
77
+ H H29 1 0.71993610 0.64624991 0.69802581 1 0 0.076145 0 0.968317 0 0 0.091439 0 1.032987 0 0 0.091577 0 1.033857 0 0 0.106063 0.09119 0 1.032525 0
78
+ H H30 1 0.20006380 0.48109227 0.36212802 1 0 0.095343 0 0.947622 0 0 0.108397 0 1.013048 0 0 0.109591 0 1.012435 0 0 0.108024 0.107422 0 1.013605 0
79
+ H H31 1 0.79993565 0.51890993 0.63786744 1 0 0.095329 0 0.947631 0 0 0.108408 0 1.013061 0 0 0.109597 0 1.012435 0 0 0.108002 0.107437 0 1.013618 0
80
+ H H32 1 0.93433258 0.99974635 0.38312474 1 0 0.101754 0 0.952696 0 0 0.111928 0 1.012315 0 0 0.113998 0 1.01232 0 0 0.112875 0.110279 0 1.012574 0
81
+ H H33 1 0.06570597 0.00025874 0.61689244 1 0 0.101871 0 0.95263 0 0 0.111941 0 1.012345 0 0 0.114005 0 1.012357 0 0 0.112834 0.110292 0 1.012605 0
82
+ H H34 1 0.89733120 0.32391664 0.96737106 1 0 0.080034 0 0.929852 0 0 0.099495 0 0.98714 0 0 0.100821 0 0.9869 0 0 0.093171 0.098437 0 0.987495 0
83
+ H H35 1 0.10266041 0.67607556 0.03262533 1 0 0.080151 0 0.929786 0 0 0.099532 0 0.98715 0 0 0.100853 0 0.986913 0 0 0.093188 0.098474 0 0.987511 0
84
+ H H36 1 0.09816209 0.39344000 0.97368171 1 0 0.077251 0 0.954589 0 0 0.092002 0 1.021654 0 0 0.093306 0 1.021848 0 0 0.089684 0.090947 0 1.021825 0
85
+ H H37 1 0.90183368 0.60654715 0.02631690 1 0 0.077285 0 0.95457 0 0 0.092012 0 1.021645 0 0 0.093315 0 1.021838 0 0 0.089683 0.090961 0 1.021807 0
86
+ H H38 1 0.60898435 0.63731139 0.45926602 1 0 0.121655 0 0.933332 0 0 0.128741 0 0.997465 0 0 0.132949 0 0.99385 0 0 0.113685 0.125704 0 1.000091 0
87
+ H H39 1 0.39101170 0.36270200 0.54073672 1 0 0.121699 0 0.933287 0 0 0.128729 0 0.99748 0 0 0.132948 0 0.993836 0 0 0.113659 0.125695 0 1.000106 0
88
+ C C40 1 0.52072636 0.45258403 0.19516305 1 0 -0.109509 0 3.692707 0 0 -0.148619 0 3.948102 0 0 -0.144422 0 3.961647 0 0 -0.072472 -0.150989 0 3.93886 0
89
+ C C41 1 0.47927520 0.54742124 0.80483938 1 0 -0.109505 0 3.692703 0 0 -0.148558 0 3.948105 0 0 -0.144361 0 3.961653 0 0 -0.072462 -0.150932 0 3.938865 0
90
+ C C42 1 0.09807472 0.40314822 0.18442681 1 0 -0.126915 0 3.692862 0 0 -0.16836 0 3.958233 0 0 -0.170225 0 3.973697 0 0 -0.165685 -0.16683 0 3.947411 0
91
+ C C43 1 0.90192067 0.59684495 0.81556885 1 0 -0.126884 0 3.69275 0 0 -0.168331 0 3.958132 0 0 -0.170214 0 3.973597 0 0 -0.165662 -0.166802 0 3.947323 0
92
+ C C44 1 0.49798719 0.55478474 0.14401147 1 0 0.091921 0 3.7911 0 0 0.0914 0 4.053272 0 0 0.090796 0 4.072292 0 0 0.08247 0.091398 0 4.040539 0
93
+ C C45 1 0.50201701 0.44522151 0.85599003 1 0 0.092078 0 3.791031 0 0 0.091466 0 4.053318 0 0 0.090859 0 4.072342 0 0 0.082492 0.091471 0 4.040576 0
94
+ C C46 1 0.50781927 0.68402933 0.20293042 1 0 -0.112666 0 3.697765 0 0 -0.153592 0 3.955897 0 0 -0.1491 0 3.968917 0 0 -0.073016 -0.155914 0 3.946805 0
95
+ C C47 1 0.49218018 0.31597291 0.79706888 1 0 -0.112654 0 3.697683 0 0 -0.153566 0 3.95584 0 0 -0.149075 0 3.968867 0 0 -0.072989 -0.155909 0 3.946729 0
96
+ C C48 1 0.06212506 0.29798925 0.74182107 1 0 -0.068472 0 3.68189 0 0 -0.105523 0 3.939218 0 0 -0.104646 0 3.959284 0 0 -0.000377 -0.106182 0 3.926032 0
97
+ C C49 1 0.93787739 0.70200796 0.25818179 1 0 -0.068615 0 3.681885 0 0 -0.105685 0 3.939241 0 0 -0.104808 0 3.959308 0 0 -0.000495 -0.106342 0 3.926047 0
98
+ C C50 1 0.92306830 0.29084223 0.34670680 1 0 0.150797 0 3.681469 0 0 0.092291 0 3.94207 0 0 0.105522 0 3.955484 0 0 0.13204 0.083485 0 3.933041 0
99
+ C C51 1 0.07693833 0.70914987 0.65329292 1 0 0.150917 0 3.681143 0 0 0.092392 0 3.94176 0 0 0.105622 0 3.955171 0 0 0.132014 0.083589 0 3.932734 0
100
+ C C52 1 0.55989649 0.48266292 0.30941927 1 0 -0.040185 0 3.738359 0 0 -0.011176 0 3.969592 0 0 -0.019599 0 3.990345 0 0 -0.006947 -0.006184 0 3.956354 0
101
+ C C53 1 0.44010804 0.51734434 0.69058244 1 0 -0.040126 0 3.738144 0 0 -0.011149 0 3.969405 0 0 -0.019572 0 3.990152 0 0 -0.006912 -0.006157 0 3.956172 0
102
+ C C54 1 0.00651393 0.18358829 0.88674789 1 0 0.011206 0 3.648154 0 0 -0.057666 0 3.920755 0 0 -0.052972 0 3.932358 0 0 -0.047903 -0.060602 0 3.912742 0
103
+ C C55 1 0.99347177 0.81639991 0.11324610 1 0 0.011041 0 3.648241 0 0 -0.057818 0 3.920844 0 0 -0.053122 0 3.932442 0 0 -0.048043 -0.060755 0 3.91284 0
104
+ C C56 1 0.82254401 0.15638460 0.69871581 1 0 0.159461 0 3.664832 0 0 0.099113 0 3.928681 0 0 0.112428 0 3.943393 0 0 0.14064 0.090507 0 3.918076 0
105
+ C C57 1 0.17745030 0.84361968 0.30128139 1 0 0.159334 0 3.6645 0 0 0.099018 0 3.928307 0 0 0.112332 0 3.94302 0 0 0.140571 0.090413 0 3.917708 0
106
+ C C58 1 0.07594551 0.27936601 0.09188370 1 0 -0.095538 0 3.699819 0 0 -0.135311 0 3.964413 0 0 -0.136277 0 3.979761 0 0 -0.165092 -0.134395 0 3.953596 0
107
+ C C59 1 0.92404050 0.72062324 0.90811511 1 0 -0.09547 0 3.699956 0 0 -0.135197 0 3.964447 0 0 -0.136163 0 3.97979 0 0 -0.165076 -0.134296 0 3.953644 0
108
+ C C60 1 0.58266203 0.37341274 0.36605343 1 0 0.613195 0 3.969811 0 0 0.566766 0 4.260473 0 0 0.599929 0 4.25587 0 0 0.187403 0.544287 0 4.262458 0
109
+ C C61 1 0.41734165 0.62659559 0.63395367 1 0 0.612855 0 3.969895 0 0 0.566424 0 4.26058 0 0 0.599586 0 4.25598 0 0 0.187139 0.543946 0 4.262568 0
110
+ C C62 1 0.08943778 0.16092119 0.33925962 1 0 -0.072455 0 3.679104 0 0 -0.115057 0 3.941813 0 0 -0.113742 0 3.961021 0 0 -0.003565 -0.115858 0 3.928938 0
111
+ C C63 1 0.91058145 0.83908500 0.66074904 1 0 -0.072267 0 3.678979 0 0 -0.114901 0 3.941611 0 0 -0.113587 0 3.960821 0 0 -0.003433 -0.115699 0 3.92873 0
112
+ C C64 1 0.97423673 0.29289976 0.63778648 1 0 -0.000397 0 3.76292 0 0 -0.034289 0 4.029088 0 0 -0.032348 0 4.050555 0 0 -0.006192 -0.035616 0 4.014503 0
113
+ C C65 1 0.02577061 0.70710549 0.36221847 1 0 -0.000462 0 3.76278 0 0 -0.034388 0 4.028964 0 0 -0.032447 0 4.050431 0 0 -0.006186 -0.035715 0 4.014375 0
114
+ C C66 1 0.16991936 0.38647062 0.29833006 1 0 -0.018015 0 3.623295 0 0 -0.081804 0 3.880815 0 0 -0.078116 0 3.892647 0 0 -0.060269 -0.08417 0 3.872823 0
115
+ C C67 1 0.83007978 0.61353057 0.70166519 1 0 -0.018016 0 3.62311 0 0 -0.081896 0 3.880773 0 0 -0.078163 0 3.89254 0 0 -0.060295 -0.084285 0 3.872813 0
116
+ C C68 1 0.95947718 0.09737806 0.36602522 1 0 -0.008233 0 3.774159 0 0 -0.04297 0 4.045407 0 0 -0.041422 0 4.06644 0 0 -0.013993 -0.043902 0 4.030954 0
117
+ C C69 1 0.04054802 0.90262505 0.63398322 1 0 -0.008419 0 3.773925 0 0 -0.043056 0 4.045169 0 0 -0.041503 0 4.066203 0 0 -0.014024 -0.043985 0 4.030714 0
118
+ C C70 1 0.01610494 0.30324173 0.97890167 1 0 -0.138838 0 3.683922 0 0 -0.178638 0 3.948195 0 0 -0.18078 0 3.96211 0 0 -0.168271 -0.176929 0 3.93847 0
119
+ C C71 1 0.98388569 0.69674747 0.02109639 1 0 -0.138989 0 3.684146 0 0 -0.178711 0 3.948375 0 0 -0.180848 0 3.962281 0 0 -0.16823 -0.176999 0 3.938646 0
120
+ C C72 1 0.54775549 0.71330601 0.31736109 1 0 -0.055142 0 3.752691 0 0 -0.028078 0 3.988773 0 0 -0.038284 0 4.012439 0 0 -0.013459 -0.021594 0 3.973053 0
121
+ C C73 1 0.45224312 0.28669725 0.68263899 1 0 -0.055106 0 3.752759 0 0 -0.02801 0 3.988808 0 0 -0.038218 0 4.012476 0 0 -0.01344 -0.021527 0 3.973092 0
122
+ C C74 1 0.57607959 0.61329941 0.37019423 1 0 -0.04181 0 3.64163 0 0 -0.080228 0 3.886619 0 0 -0.074985 0 3.902388 0 0 -0.061802 -0.083511 0 3.876454 0
123
+ C C75 1 0.42391754 0.38670287 0.62980698 1 0 -0.041857 0 3.641485 0 0 -0.080213 0 3.886459 0 0 -0.074969 0 3.902237 0 0 -0.061773 -0.083498 0 3.876292 0
124
+ C C76 1 0.56338302 0.85312262 0.38312727 1 0 0.644109 0 3.932798 0 0 0.592495 0 4.22504 0 0 0.627256 0 4.218874 0 0 0.201985 0.568827 0 4.228171 0
125
+ C C77 1 0.43660995 0.14688465 0.61686557 1 0 0.644268 0 3.932664 0 0 0.592603 0 4.224967 0 0 0.627365 0 4.218797 0 0 0.201993 0.568934 0 4.228099 0
126
+ N N78 1 0.96437159 0.21070357 0.77917611 1 0 -0.066271 0 3.582868 0 0 0.029394 0 3.80282 0 0 0.014662 0 3.829553 0 0 -0.244468 0.039077 0 3.784664 0
127
+ N N79 1 0.03562245 0.78929265 0.22082209 1 0 -0.066095 0 3.582628 0 0 0.029572 0 3.802547 0 0 0.014836 0 3.829286 0 0 -0.244373 0.039253 0 3.784392 0
128
+ N N80 1 0.06388966 0.28318009 0.32695965 1 0 -0.053926 0 3.576091 0 0 0.042593 0 3.791299 0 0 0.028249 0 3.817383 0 0 -0.244551 0.052011 0 3.773698 0
129
+ N N81 1 0.93611557 0.71682210 0.67303987 1 0 -0.05389 0 3.575889 0 0 0.042648 0 3.79112 0 0 0.028295 0 3.817192 0 0 -0.244533 0.052068 0 3.773525 0
130
+ N N82 1 0.82486234 0.20445330 0.61194073 1 0 -0.39482 0 3.26842 0 0 -0.318357 0 3.553199 0 0 -0.340551 0 3.571646 0 0 -0.358016 -0.302643 0 3.539445 0
131
+ N N83 1 0.17514083 0.79555700 0.38806122 1 0 -0.39475 0 3.268273 0 0 -0.318286 0 3.55304 0 0 -0.340481 0 3.57149 0 0 -0.357939 -0.302574 0 3.539289 0
132
+ N N84 1 0.45302809 0.52759678 0.02573816 1 0 0.237738 0 3.616881 0 0 0.269766 0 3.900155 0 0 0.279148 0 3.915324 0 0 0.007856 0.263372 0 3.890195 0
133
+ N N85 1 0.54696608 0.47240348 0.97425992 1 0 0.237531 0 3.616604 0 0 0.269504 0 3.899906 0 0 0.278877 0 3.915078 0 0 0.007726 0.26311 0 3.889937 0
134
+ N N86 1 0.85661805 0.17958893 0.37036014 1 0 -0.394368 0 3.263818 0 0 -0.322328 0 3.54367 0 0 -0.342778 0 3.561596 0 0 -0.358631 -0.308179 0 3.530979 0
135
+ N N87 1 0.14339648 0.82040618 0.62964600 1 0 -0.394434 0 3.263432 0 0 -0.322415 0 3.54329 0 0 -0.342864 0 3.56121 0 0 -0.358648 -0.308266 0 3.530599 0
136
+ O O88 1 0.68317293 0.40571040 0.46075323 1 0 -0.633771 0 1.933162 0 0 -0.583369 0 2.169895 0 0 -0.610073 0 2.16207 0 0 -0.328697 -0.563765 0 2.173985 0
137
+ O O89 1 0.31683358 0.59429581 0.53924713 1 0 -0.633728 0 1.932995 0 0 -0.583322 0 2.169731 0 0 -0.610025 0 2.161905 0 0 -0.328723 -0.563716 0 2.173824 0
138
+ O O90 1 0.50015676 0.25311945 0.31414949 1 0 -0.635789 0 1.911801 0 0 -0.577915 0 2.142035 0 0 -0.604846 0 2.131091 0 0 -0.341579 -0.557911 0 2.14945 0
139
+ O O91 1 0.49985188 0.74688979 0.68585247 1 0 -0.635526 0 1.91188 0 0 -0.577636 0 2.142102 0 0 -0.604566 0 2.131164 0 0 -0.341306 -0.557631 0 2.149513 0
140
+ O O92 1 0.32920534 0.55806983 0.97407227 1 0 -0.429994 0 1.725375 0 0 -0.419994 0 1.94451 0 0 -0.437443 0 1.944602 0 0 -0.187954 -0.407642 0 1.944258 0
141
+ O O93 1 0.67079974 0.44192838 0.02593197 1 0 -0.429914 0 1.725024 0 0 -0.420012 0 1.944133 0 0 -0.437469 0 1.944227 0 0 -0.187995 -0.407652 0 1.943872 0
142
+ O O94 1 0.58431838 0.87451270 0.48560425 1 0 -0.663875 0 2.011458 0 0 -0.605416 0 2.271791 0 0 -0.631872 0 2.259031 0 0 -0.33547 -0.586159 0 2.27992 0
143
+ O O95 1 0.41568263 0.12550158 0.51439106 1 0 -0.663876 0 2.011741 0 0 -0.605373 0 2.272036 0 0 -0.631832 0 2.259275 0 0 -0.335331 -0.586114 0 2.280166 0
144
+ O O96 1 0.55561513 0.94228047 0.32968448 1 0 -0.627972 0 1.995025 0 0 -0.563387 0 2.238519 0 0 -0.591307 0 2.225929 0 0 -0.328485 -0.543077 0 2.247061 0
145
+ O O97 1 0.44437174 0.05772582 0.67030639 1 0 -0.628122 0 1.994699 0 0 -0.563548 0 2.238265 0 0 -0.591468 0 2.225676 0 0 -0.328624 -0.54324 0 2.246809 0
qmof_database/relaxed_structures/qmof-42b55bb.cif ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH4C5NO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.99572382
5
+ _cell_length_b 5.00736532
6
+ _cell_length_c 12.04666110
7
+ _cell_angle_alpha 95.47394564
8
+ _cell_angle_beta 97.10722076
9
+ _cell_angle_gamma 105.86283951
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH4C5NO3
12
+ _chemical_formula_sum 'Zn2 H8 C10 N2 O6'
13
+ _cell_volume 285.00137806
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 0.67918333 0.90367118 0.46009846 1 0 0.968336 0 1.930896 0 0 0.787143 0 2.396418 0 0 0.831099 0 2.344102 0 0 0.628458 0.749336 0 2.437794 0
49
+ Zn Zn1 1 0.19757764 0.41928209 0.51289563 1 0 0.987985 0 1.808643 0 0 0.797762 0 2.26819 0 0 0.851526 0 2.215381 0 0 0.64136 0.762582 0 2.30959 0
50
+ H H2 1 0.82130619 0.53317405 0.27994889 1 0 0.092746 0 0.944992 0 0 0.097149 0 1.013359 0 0 0.103243 0 1.008166 0 0 0.117273 0.093317 0 1.016964 0
51
+ H H3 1 0.50676889 0.21850422 0.69575393 1 0 0.088662 0 1.025708 0 0 0.082055 0 1.114073 0 0 0.084865 0 1.111356 0 0 0.119393 0.082994 0 1.104011 0
52
+ H H4 1 0.71958422 0.40418749 0.07148348 1 0 0.103726 0 0.95636 0 0 0.117459 0 1.010345 0 0 0.118752 0 1.011869 0 0 0.106252 0.115391 0 1.010664 0
53
+ H H5 1 0.61787657 0.29836883 0.90317642 1 0 0.095069 0 0.972954 0 0 0.101892 0 1.041011 0 0 0.105409 0 1.040046 0 0 0.100268 0.100441 0 1.039898 0
54
+ H H6 1 0.16302315 0.93260844 0.06399876 1 0 0.104344 0 0.956224 0 0 0.117456 0 1.010899 0 0 0.11843 0 1.012782 0 0 0.106168 0.115587 0 1.011037 0
55
+ H H7 1 0.09368537 0.86381608 0.89472901 1 0 0.094809 0 0.98182 0 0 0.101834 0 1.048817 0 0 0.10538 0 1.046657 0 0 0.099704 0.099536 0 1.050238 0
56
+ H H8 1 0.29207930 0.03822869 0.27296884 1 0 0.093181 0 0.941719 0 0 0.09907 0 1.008236 0 0 0.104927 0 1.003324 0 0 0.117538 0.095388 0 1.011575 0
57
+ H H9 1 0.01735014 0.75481892 0.68775162 1 0 0.088 0 1.01535 0 0 0.081352 0 1.104107 0 0 0.085595 0 1.099704 0 0 0.118892 0.082034 0 1.094375 0
58
+ C C10 1 0.67939734 0.61823863 0.22743483 1 0 0.133287 0 3.698414 0 0 0.101781 0 3.952197 0 0 0.110905 0 3.961684 0 0 0.046233 0.096284 0 3.944145 0
59
+ C C11 1 0.42225462 0.35839198 0.74507574 1 0 0.148 0 3.669925 0 0 0.105296 0 3.939983 0 0 0.109054 0 3.963503 0 0 0.044192 0.099811 0 3.929301 0
60
+ C C12 1 0.61791664 0.54615452 0.11103040 1 0 -0.172663 0 3.729566 0 0 -0.189959 0 3.977716 0 0 -0.198695 0 4.002583 0 0 -0.089479 -0.185245 0 3.96419 0
61
+ C C13 1 0.48075985 0.40712233 0.86206884 1 0 -0.147143 0 3.697837 0 0 -0.171069 0 3.960655 0 0 -0.185395 0 3.989147 0 0 -0.08505 -0.16296 0 3.944064 0
62
+ C C14 1 0.43088011 0.65785046 0.04640883 1 0 0.098413 0 3.752969 0 0 0.109219 0 3.982662 0 0 0.10865 0 4.008257 0 0 0.008539 0.10602 0 3.970002 0
63
+ C C15 1 0.36648549 0.59219764 0.92211208 1 0 0.072711 0 3.75892 0 0 0.085204 0 3.991326 0 0 0.094984 0 4.011761 0 0 -0.001173 0.078851 0 3.979727 0
64
+ C C16 1 0.31177121 0.83871212 0.10696042 1 0 -0.170259 0 3.729188 0 0 -0.18727 0 3.977942 0 0 -0.195853 0 4.003033 0 0 -0.087315 -0.182709 0 3.964165 0
65
+ C C17 1 0.19257913 0.71662715 0.85745649 1 0 -0.145404 0 3.699546 0 0 -0.169853 0 3.962265 0 0 -0.183318 0 3.989572 0 0 -0.083628 -0.161623 0 3.945932 0
66
+ C C18 1 0.38296674 0.90134662 0.22351697 1 0 0.131527 0 3.701911 0 0 0.099344 0 3.955629 0 0 0.108271 0 3.965495 0 0 0.045595 0.094111 0 3.947212 0
67
+ C C19 1 0.14579042 0.65922491 0.74052116 1 0 0.152303 0 3.664952 0 0 0.110126 0 3.933878 0 0 0.113455 0 3.956972 0 0 0.045361 0.103269 0 3.924667 0
68
+ N N20 1 0.56554635 0.79460311 0.28332386 1 0 -0.305561 0 3.260805 0 0 -0.225156 0 3.526832 0 0 -0.231289 0 3.52514 0 0 -0.325648 -0.217552 0 3.522858 0
69
+ N N21 1 0.25826767 0.48249439 0.68524861 1 0 -0.293988 0 3.308489 0 0 -0.207495 0 3.573905 0 0 -0.225689 0 3.587625 0 0 -0.330952 -0.200285 0 3.580843 0
70
+ O O22 1 0.75941439 0.97722497 0.76517901 1 0 -0.18134 0 1.719439 0 0 -0.140603 0 1.939653 0 0 -0.110841 0 1.912197 0 0 -0.110059 -0.142074 0 1.943576 0
71
+ O O23 1 0.77277557 0.33597036 0.44797329 1 0 -0.470727 0 1.836999 0 0 -0.39737 0 2.135608 0 0 -0.437081 0 2.13845 0 0 -0.284793 -0.375747 0 2.137456 0
72
+ O O24 1 0.11085370 0.99989773 0.44784200 1 0 -0.468171 0 1.837496 0 0 -0.394644 0 2.137994 0 0 -0.431525 0 2.137028 0 0 -0.284691 -0.374757 0 2.14272 0
73
+ O O25 1 0.63723857 0.51167547 0.51002292 1 0 -0.454415 0 1.838812 0 0 -0.389058 0 2.143008 0 0 -0.43647 0 2.148646 0 0 -0.278036 -0.363873 0 2.145676 0
74
+ O O26 1 0.28939031 0.85865305 0.50868954 1 0 -0.453513 0 1.84766 0 0 -0.386236 0 2.152033 0 0 -0.429754 0 2.154752 0 0 -0.278915 -0.365835 0 2.160116 0
75
+ O O27 1 0.80296770 0.04125848 0.66633119 1 0 -0.189914 0 1.854852 0 0 -0.135431 0 2.099827 0 0 -0.088636 0 2.058973 0 0 -0.105488 -0.142294 0 2.107779 0
qmof_database/relaxed_structures/qmof-42d64f0.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H18C24(N3O7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.79289121
5
+ _cell_length_b 12.05901274
6
+ _cell_length_c 12.28508312
7
+ _cell_angle_alpha 108.73376121
8
+ _cell_angle_beta 105.24325803
9
+ _cell_angle_gamma 111.67482006
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H18C24(N3O7)2
12
+ _chemical_formula_sum 'Zn6 H36 C48 N12 O28'
13
+ _cell_volume 1385.52355460
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 0.62305731 0.28851666 0.33266645 1 0 1.095308 0 1.754432 0 0 0.908817 0 2.230515 0 0 0.959996 0 2.17111 0 0 0.702972 0.872871 0 2.271308 0
49
+ Zn Zn1 1 0.37694215 0.71148285 0.66733423 1 0 1.095301 0 1.754458 0 0 0.908811 0 2.230549 0 0 0.959993 0 2.171144 0 0 0.702984 0.87287 0 2.271343 0
50
+ Zn Zn2 1 0.25355231 0.01333914 0.25327651 1 0 1.120115 0 1.826053 0 0 0.951752 0 2.289358 0 0 0.996313 0 2.232345 0 0 0.694511 0.919953 0 2.329113 0
51
+ Zn Zn3 1 0.74644716 0.98666037 0.74672254 1 0 1.120129 0 1.826067 0 0 0.951761 0 2.289381 0 0 0.996318 0 2.232369 0 0 0.694517 0.919956 0 2.329152 0
52
+ Zn Zn4 1 0.89753608 0.71085672 0.16993502 1 0 1.092394 0 1.74898 0 0 0.914665 0 2.215642 0 0 0.965723 0 2.156334 0 0 0.700024 0.878718 0 2.256324 0
53
+ Zn Zn5 1 0.10246477 0.28914380 0.83006471 1 0 1.092423 0 1.748947 0 0 0.91471 0 2.215608 0 0 0.965765 0 2.1563 0 0 0.700049 0.878766 0 2.256288 0
54
+ H H6 1 0.49083131 0.14694167 0.44970325 1 0 0.405248 0 0.915814 0 0 0.369505 0 0.989299 0 0 0.381502 0 0.971758 0 0 0.278274 0.360766 0 1.002058 0
55
+ H H7 1 0.50916677 0.85305682 0.55029676 1 0 0.40527 0 0.915813 0 0 0.369503 0 0.989336 0 0 0.381504 0 0.97179 0 0 0.278265 0.360761 0 1.002098 0
56
+ H H8 1 0.38329973 0.07420897 0.49437471 1 0 0.426078 0 0.87747 0 0 0.396371 0 0.938899 0 0 0.406968 0 0.923586 0 0 0.288669 0.388837 0 0.949806 0
57
+ H H9 1 0.61669911 0.92578751 0.50562649 1 0 0.42602 0 0.877556 0 0 0.396282 0 0.939011 0 0 0.406876 0 0.923706 0 0 0.28863 0.388747 0 0.949918 0
58
+ H H10 1 0.01897981 0.92840600 0.07183494 1 0 0.41174 0 0.896272 0 0 0.376325 0 0.971367 0 0 0.38832 0 0.953868 0 0 0.282006 0.367749 0 0.983849 0
59
+ H H11 1 0.98102054 0.07159351 0.92816516 1 0 0.411763 0 0.896213 0 0 0.376357 0 0.971317 0 0 0.388353 0 0.953817 0 0 0.282022 0.367779 0 0.983798 0
60
+ H H12 1 0.12642810 0.96690497 0.01761794 1 0 0.427721 0 0.871538 0 0 0.397434 0 0.93307 0 0 0.408187 0 0.917552 0 0 0.29096 0.389775 0 0.944136 0
61
+ H H13 1 0.87357275 0.03309556 0.98238179 1 0 0.427696 0 0.871576 0 0 0.39744 0 0.933064 0 0 0.408197 0 0.917541 0 0 0.29097 0.38978 0 0.944132 0
62
+ H H14 1 0.55254220 0.52464708 0.37059677 1 0 0.138512 0 0.902253 0 0 0.149119 0 0.956906 0 0 0.152381 0 0.953224 0 0 0.158943 0.146483 0 0.959933 0
63
+ H H15 1 0.44745724 0.47535242 0.62940635 1 0 0.138526 0 0.902274 0 0 0.149129 0 0.956925 0 0 0.15239 0 0.953245 0 0 0.158951 0.146494 0 0.959952 0
64
+ H H16 1 0.14251941 0.23660455 0.24327911 1 0 0.136061 0 0.886233 0 0 0.149231 0 0.936715 0 0 0.151711 0 0.934195 0 0 0.164207 0.147352 0 0.938628 0
65
+ H H17 1 0.85748093 0.76339496 0.75672098 1 0 0.136068 0 0.886221 0 0 0.149231 0 0.936706 0 0 0.151713 0 0.934186 0 0 0.164205 0.147351 0 0.938618 0
66
+ H H18 1 0.38167968 0.61522617 0.41020301 1 0 0.10433 0 0.934444 0 0 0.115444 0 1.000314 0 0 0.11696 0 0.999134 0 0 0.120409 0.114185 0 1.001361 0
67
+ H H19 1 0.61832028 0.38477435 0.58979730 1 0 0.104363 0 0.93443 0 0 0.115442 0 1.000322 0 0 0.116958 0 0.999142 0 0 0.120413 0.114183 0 1.001371 0
68
+ H H20 1 0.20930664 0.49288121 0.34503299 1 0 0.10781 0 0.906422 0 0 0.122976 0 0.963879 0 0 0.124092 0 0.963179 0 0 0.127272 0.121979 0 0.964617 0
69
+ H H21 1 0.79069370 0.50711830 0.65496792 1 0 0.107807 0 0.906371 0 0 0.122929 0 0.963866 0 0 0.124044 0 0.96317 0 0 0.127262 0.121943 0 0.964591 0
70
+ H H22 1 0.40146187 0.82958032 0.28628841 1 0 0.137369 0 0.935992 0 0 0.143535 0 0.998296 0 0 0.146745 0 0.994866 0 0 0.152365 0.141107 0 1.00083 0
71
+ H H23 1 0.59853710 0.17041818 0.71371020 1 0 0.137362 0 0.93601 0 0 0.143523 0 0.998306 0 0 0.146734 0 0.994874 0 0 0.152359 0.141097 0 1.000841 0
72
+ H H24 1 0.00447922 0.50369579 0.14470562 1 0 0.138667 0 0.90909 0 0 0.149435 0 0.962499 0 0 0.152912 0 0.958686 0 0 0.157964 0.146724 0 0.965481 0
73
+ H H25 1 0.99551985 0.49630472 0.85529528 1 0 0.138692 0 0.909056 0 0 0.149457 0 0.962467 0 0 0.152935 0 0.958653 0 0 0.157976 0.146745 0 0.96545 0
74
+ H H26 1 0.36644320 0.58163687 0.19430753 1 0 0.104673 0 0.88846 0 0 0.123639 0 0.939321 0 0 0.124082 0 0.939694 0 0 0.129462 0.123137 0 0.939271 0
75
+ H H27 1 0.63355576 0.41836162 0.80569270 1 0 0.104672 0 0.888435 0 0 0.123621 0 0.939312 0 0 0.124064 0 0.939686 0 0 0.129446 0.123121 0 0.939262 0
76
+ H H28 1 0.20017979 0.44484744 0.12044529 1 0 0.114842 0 0.940663 0 0 0.126973 0 1.002501 0 0 0.128777 0 1.001186 0 0 0.12329 0.125517 0 1.003644 0
77
+ H H29 1 0.79981829 0.55515105 0.87955472 1 0 0.11486 0 0.940627 0 0 0.126984 0 1.002475 0 0 0.128789 0 1.001159 0 0 0.123294 0.12553 0 1.003617 0
78
+ H H30 1 0.30045483 0.75332097 0.01767697 1 0 0.111448 0 0.936067 0 0 0.120686 0 0.997093 0 0 0.124979 0 0.992909 0 0 0.109312 0.117535 0 1.000111 0
79
+ H H31 1 0.69954613 0.24668156 0.98232342 1 0 0.111442 0 0.936066 0 0 0.120662 0 0.997111 0 0 0.124973 0 0.992909 0 0 0.109306 0.117514 0 1.000127 0
80
+ H H32 1 0.55185122 0.59283237 0.92371555 1 0 0.102671 0 0.950858 0 0 0.108499 0 1.020626 0 0 0.112664 0 1.016832 0 0 0.103457 0.105369 0 1.023514 0
81
+ H H33 1 0.44814824 0.40716713 0.07628513 1 0 0.102665 0 0.950867 0 0 0.108511 0 1.020606 0 0 0.112676 0 1.016813 0 0 0.103462 0.105378 0 1.023498 0
82
+ H H34 1 0.71916485 0.02257928 0.13122799 1 0 0.117753 0 0.929795 0 0 0.126518 0 0.990554 0 0 0.130603 0 0.987172 0 0 0.113152 0.123592 0 0.992827 0
83
+ H H35 1 0.28083600 0.97742125 0.86877093 1 0 0.117742 0 0.929802 0 0 0.126505 0 0.99056 0 0 0.13059 0 0.987178 0 0 0.113148 0.123581 0 0.992832 0
84
+ H H36 1 0.10453757 0.62433539 0.43727683 1 0 0.094328 0 0.966067 0 0 0.099203 0 1.04034 0 0 0.103323 0 1.036362 0 0 0.100972 0.096115 0 1.043315 0
85
+ H H37 1 0.89546051 0.37566310 0.56272237 1 0 0.094306 0 0.966113 0 0 0.099186 0 1.040377 0 0 0.103302 0 1.036404 0 0 0.100967 0.096097 0 1.043354 0
86
+ H H38 1 0.22280353 0.04326594 0.64361591 1 0 0.115437 0 0.930977 0 0 0.123551 0 0.992443 0 0 0.12787 0 0.988798 0 0 0.112055 0.120461 0 0.994949 0
87
+ H H39 1 0.77719770 0.95673358 0.35638360 1 0 0.115403 0 0.93096 0 0 0.123533 0 0.992418 0 0 0.127852 0 0.988775 0 0 0.112042 0.120441 0 0.994925 0
88
+ H H40 1 0.81829977 0.73310893 0.52147415 1 0 0.10258 0 0.948291 0 0 0.109188 0 1.016271 0 0 0.113478 0 1.011863 0 0 0.104146 0.10601 0 1.019422 0
89
+ H H41 1 0.18170120 0.26689361 0.47852543 1 0 0.102562 0 0.948337 0 0 0.109179 0 1.016298 0 0 0.113469 0 1.011891 0 0 0.104157 0.106003 0 1.01945 0
90
+ C C42 1 0.46055268 0.43121861 0.33678651 1 0 0.169621 0 3.603689 0 0 0.102601 0 3.873858 0 0 0.115856 0 3.88618 0 0 0.174181 0.093969 0 3.865559 0
91
+ C C43 1 0.53944815 0.56878191 0.66321647 1 0 0.16946 0 3.603883 0 0 0.102446 0 3.874055 0 0 0.1157 0 3.886378 0 0 0.17411 0.093813 0 3.865761 0
92
+ C C44 1 0.25044577 0.28251534 0.27002390 1 0 0.194087 0 3.563444 0 0 0.126799 0 3.835567 0 0 0.139784 0 3.846138 0 0 0.185109 0.118213 0 3.828439 0
93
+ C C45 1 0.74955320 0.71748316 0.72997552 1 0 0.194098 0 3.563401 0 0 0.126822 0 3.835506 0 0 0.139806 0 3.846077 0 0 0.185133 0.118239 0 3.828373 0
94
+ C C46 1 0.29890627 0.52199729 0.32607158 1 0 -0.02078 0 3.58492 0 0 -0.087915 0 3.849932 0 0 -0.083813 0 3.859288 0 0 -0.043855 -0.090496 0 3.843643 0
95
+ C C47 1 0.70109319 0.47800222 0.67392910 1 0 -0.020759 0 3.584914 0 0 -0.087809 0 3.849871 0 0 -0.083707 0 3.859228 0 0 -0.043803 -0.090396 0 3.843582 0
96
+ C C48 1 0.29244912 0.76970763 0.25173920 1 0 0.189859 0 3.561904 0 0 0.124002 0 3.83411 0 0 0.13739 0 3.844527 0 0 0.181237 0.115266 0 3.826989 0
97
+ C C49 1 0.70754995 0.23029287 0.74826170 1 0 0.189826 0 3.5619 0 0 0.123996 0 3.83408 0 0 0.137385 0 3.844498 0 0 0.181232 0.11526 0 3.826962 0
98
+ C C50 1 0.08958301 0.60272464 0.17933689 1 0 0.179226 0 3.593842 0 0 0.111818 0 3.862054 0 0 0.125303 0 3.87372 0 0 0.176809 0.102937 0 3.854331 0
99
+ C C51 1 0.91041557 0.39727486 0.82066356 1 0 0.179203 0 3.593811 0 0 0.111807 0 3.862032 0 0 0.125291 0 3.873698 0 0 0.176818 0.102928 0 3.854308 0
100
+ C C52 1 0.27320188 0.54119389 0.20620312 1 0 -0.018537 0 3.580179 0 0 -0.085623 0 3.842533 0 0 -0.081823 0 3.852382 0 0 -0.041858 -0.087984 0 3.835878 0
101
+ C C53 1 0.72679670 0.45880561 0.79379734 1 0 -0.018549 0 3.5801 0 0 -0.08562 0 3.842436 0 0 -0.081819 0 3.85228 0 0 -0.041835 -0.087981 0 3.835785 0
102
+ C C54 1 0.50860128 0.89961149 0.08262444 1 0 -0.07462 0 3.742782 0 0 -0.047142 0 3.98069 0 0 -0.059042 0 4.004593 0 0 -0.0165 -0.039823 0 3.964863 0
103
+ C C55 1 0.49139919 0.10039004 0.91737389 1 0 -0.074582 0 3.742887 0 0 -0.047139 0 3.980746 0 0 -0.059 0 4.004601 0 0 -0.016519 -0.039833 0 3.964944 0
104
+ C C56 1 0.39829758 0.76885528 0.02029358 1 0 -0.031567 0 3.661606 0 0 -0.072234 0 3.910866 0 0 -0.065743 0 3.925716 0 0 -0.06569 -0.075902 0 3.900648 0
105
+ C C57 1 0.60170239 0.23114524 0.97970592 1 0 -0.031565 0 3.661566 0 0 -0.072211 0 3.910831 0 0 -0.065748 0 3.925666 0 0 -0.065692 -0.075875 0 3.900621 0
106
+ C C58 1 0.41291221 0.65830078 0.96027439 1 0 -0.074944 0 3.771182 0 0 -0.046566 0 4.006712 0 0 -0.057676 0 4.029777 0 0 -0.018599 -0.039877 0 3.99128 0
107
+ C C59 1 0.58708637 0.34169872 0.03972525 1 0 -0.074954 0 3.771204 0 0 -0.046594 0 4.006762 0 0 -0.057702 0 4.029831 0 0 -0.018614 -0.039906 0 3.991332 0
108
+ C C60 1 0.53936023 0.67938870 0.96534030 1 0 -0.04783 0 3.693986 0 0 -0.087584 0 3.944647 0 0 -0.082359 0 3.961884 0 0 -0.071826 -0.090499 0 3.932997 0
109
+ C C61 1 0.46063924 0.32061080 0.03465957 1 0 -0.047817 0 3.694059 0 0 -0.08758 0 3.944729 0 0 -0.082355 0 3.961968 0 0 -0.071823 -0.090492 0 3.933073 0
110
+ C C62 1 0.64993616 0.81005657 0.02606331 1 0 -0.085156 0 3.759528 0 0 -0.059908 0 4.002619 0 0 -0.071119 0 4.026245 0 0 -0.022381 -0.052959 0 3.986761 0
111
+ C C63 1 0.35006330 0.18994293 0.97393737 1 0 -0.085175 0 3.759551 0 0 -0.059924 0 4.002638 0 0 -0.071137 0 4.026267 0 0 -0.022367 -0.052974 0 3.986776 0
112
+ C C64 1 0.63372541 0.92040480 0.08311213 1 0 -0.029195 0 3.639705 0 0 -0.070189 0 3.891002 0 0 -0.064452 0 3.907405 0 0 -0.064216 -0.073413 0 3.879443 0
113
+ C C65 1 0.36627495 0.07959472 0.91688553 1 0 -0.029186 0 3.639708 0 0 -0.070169 0 3.890984 0 0 -0.064445 0 3.907379 0 0 -0.064197 -0.073391 0 3.879431 0
114
+ C C66 1 0.49434005 0.01658825 0.15358313 1 0 0.674481 0 3.880371 0 0 0.618601 0 4.174777 0 0 0.653941 0 4.168446 0 0 0.217262 0.594533 0 4.17852 0
115
+ C C67 1 0.50566230 0.98341530 0.84641631 1 0 0.674268 0 3.880681 0 0 0.618524 0 4.174888 0 0 0.653855 0 4.168556 0 0 0.217294 0.594461 0 4.17863 0
116
+ C C68 1 0.29730405 0.51802318 0.89753921 1 0 0.631247 0 3.931823 0 0 0.584624 0 4.216816 0 0 0.618215 0 4.212989 0 0 0.192905 0.562097 0 4.218208 0
117
+ C C69 1 0.70269365 0.48197632 0.10246021 1 0 0.631286 0 3.931697 0 0 0.584662 0 4.216704 0 0 0.618251 0 4.212879 0 0 0.192925 0.562136 0 4.218094 0
118
+ C C70 1 0.78631018 0.83048408 0.03725757 1 0 0.667312 0 3.883533 0 0 0.610056 0 4.181022 0 0 0.644332 0 4.174629 0 0 0.214521 0.58687 0 4.184611 0
119
+ C C71 1 0.21369018 0.16951544 0.96274090 1 0 0.667353 0 3.88349 0 0 0.610106 0 4.180964 0 0 0.644378 0 4.174572 0 0 0.214547 0.586919 0 4.184552 0
120
+ C C72 1 0.94983982 0.66299610 0.46958188 1 0 -0.063662 0 3.754947 0 0 -0.035515 0 3.987807 0 0 -0.046042 0 4.011114 0 0 -0.016389 -0.029215 0 3.972093 0
121
+ C C73 1 0.05015926 0.33700442 0.53041739 1 0 -0.063523 0 3.754794 0 0 -0.035463 0 3.987735 0 0 -0.045989 0 4.01104 0 0 -0.016359 -0.029161 0 3.972022 0
122
+ C C74 1 0.08051066 0.70204919 0.47861198 1 0 -0.050562 0 3.70749 0 0 -0.090827 0 3.960818 0 0 -0.086182 0 3.978477 0 0 -0.072696 -0.093145 0 3.948798 0
123
+ C C75 1 0.91948842 0.29795132 0.52138892 1 0 -0.050628 0 3.707468 0 0 -0.090872 0 3.960816 0 0 -0.086216 0 3.978478 0 0 -0.07273 -0.093187 0 3.948793 0
124
+ C C76 1 0.17907847 0.83834232 0.54131262 1 0 -0.093907 0 3.787176 0 0 -0.068611 0 4.030197 0 0 -0.079692 0 4.054117 0 0 -0.025266 -0.061846 0 4.014425 0
125
+ C C77 1 0.82092100 0.16165719 0.45868563 1 0 -0.093856 0 3.787136 0 0 -0.068582 0 4.030161 0 0 -0.079679 0 4.054107 0 0 -0.025262 -0.061818 0 4.014381 0
126
+ C C78 1 0.14653829 0.93684428 0.59469988 1 0 -0.028442 0 3.65307 0 0 -0.068762 0 3.902529 0 0 -0.063766 0 3.919257 0 0 -0.063944 -0.071819 0 3.891188 0
127
+ C C79 1 0.85346307 0.06315725 0.40529867 1 0 -0.028367 0 3.65306 0 0 -0.068701 0 3.902524 0 0 -0.063701 0 3.919262 0 0 -0.063913 -0.071755 0 3.891173 0
128
+ C C80 1 0.01736128 0.89848684 0.58942209 1 0 -0.068296 0 3.738438 0 0 -0.040644 0 3.975104 0 0 -0.051766 0 3.998279 0 0 -0.015381 -0.033775 0 3.959759 0
129
+ C C81 1 0.98263955 0.10151367 0.41058007 1 0 -0.068381 0 3.738519 0 0 -0.040725 0 3.975197 0 0 -0.051851 0 3.99838 0 0 -0.015404 -0.033854 0 3.959852 0
130
+ C C82 1 0.91924324 0.76172977 0.52651556 1 0 -0.033508 0 3.658148 0 0 -0.073025 0 3.90469 0 0 -0.067106 0 3.919991 0 0 -0.066078 -0.076033 0 3.89385 0
131
+ C C83 1 0.08075635 0.23827175 0.47348416 1 0 -0.03354 0 3.65823 0 0 -0.073035 0 3.90478 0 0 -0.067115 0 3.920084 0 0 -0.066101 -0.076048 0 3.893945 0
132
+ C C84 1 0.84796490 0.51591809 0.40268001 1 0 0.640376 0 3.922557 0 0 0.592715 0 4.211598 0 0 0.626029 0 4.206847 0 0 0.197298 0.570257 0 4.213814 0
133
+ C C85 1 0.15203430 0.48408443 0.59732074 1 0 0.640386 0 3.922531 0 0 0.592782 0 4.21152 0 0 0.626096 0 4.20677 0 0 0.197359 0.57032 0 4.213736 0
134
+ C C86 1 0.32018870 0.88008192 0.55668289 1 0 0.667795 0 3.874123 0 0 0.609693 0 4.170741 0 0 0.643747 0 4.164105 0 0 0.215275 0.586614 0 4.174686 0
135
+ C C87 1 0.67981026 0.11991657 0.44331734 1 0 0.667729 0 3.874236 0 0 0.609676 0 4.1708 0 0 0.643727 0 4.164168 0 0 0.215247 0.586597 0 4.174739 0
136
+ C C88 1 0.98578775 0.00266909 0.65698547 1 0 0.68754 0 3.881164 0 0 0.629733 0 4.179132 0 0 0.665645 0 4.17154 0 0 0.221036 0.605172 0 4.183859 0
137
+ C C89 1 0.01421398 0.99733144 0.34301449 1 0 0.687621 0 3.881162 0 0 0.629783 0 4.179168 0 0 0.665697 0 4.171574 0 0 0.221033 0.605221 0 4.183896 0
138
+ N N90 1 0.45314993 0.31294521 0.31230977 1 0 -0.258555 0 3.191055 0 0 -0.19613 0 3.495483 0 0 -0.212763 0 3.50933 0 0 -0.227723 -0.185084 0 3.486209 0
139
+ N N91 1 0.54685003 0.68705531 0.68769135 1 0 -0.258498 0 3.191103 0 0 -0.196083 0 3.495521 0 0 -0.212716 0 3.50937 0 0 -0.227727 -0.185039 0 3.486251 0
140
+ N N92 1 0.32056155 0.21909378 0.26974485 1 0 -0.218193 0 3.120392 0 0 -0.166699 0 3.407245 0 0 -0.179569 0 3.422049 0 0 -0.209404 -0.158011 0 3.397364 0
141
+ N N93 1 0.67943791 0.78090573 0.73025501 1 0 -0.218235 0 3.12041 0 0 -0.166725 0 3.407242 0 0 -0.179597 0 3.422049 0 0 -0.209408 -0.158038 0 3.397362 0
142
+ N N94 1 0.33492866 0.41623827 0.31185227 1 0 -0.074665 0 3.52409 0 0 0.018164 0 3.756904 0 0 0.001744 0 3.780692 0 0 -0.221754 0.02897 0 3.740631 0
143
+ N N95 1 0.66507080 0.58376123 0.68814841 1 0 -0.074587 0 3.524178 0 0 0.018227 0 3.756973 0 0 0.001808 0 3.78076 0 0 -0.221735 0.029033 0 3.740698 0
144
+ N N96 1 0.20832742 0.81774091 0.24183119 1 0 -0.229306 0 3.138977 0 0 -0.175822 0 3.430002 0 0 -0.190048 0 3.444443 0 0 -0.216053 -0.166225 0 3.420317 0
145
+ N N97 1 0.79167292 0.18225859 0.75816972 1 0 -0.229335 0 3.138982 0 0 -0.175856 0 3.430012 0 0 -0.190082 0 3.444454 0 0 -0.21607 -0.166257 0 3.420325 0
146
+ N N98 1 0.08042756 0.71249653 0.19618435 1 0 -0.255303 0 3.191078 0 0 -0.193795 0 3.495261 0 0 -0.210222 0 3.508466 0 0 -0.226408 -0.182914 0 3.486478 0
147
+ N N99 1 0.91957278 0.28750297 0.80381656 1 0 -0.255272 0 3.191073 0 0 -0.193792 0 3.495287 0 0 -0.210219 0 3.508493 0 0 -0.226407 -0.182911 0 3.486501 0
148
+ N N100 1 0.22132074 0.63473897 0.21305841 1 0 -0.070135 0 3.520802 0 0 0.021582 0 3.754524 0 0 0.005299 0 3.777642 0 0 -0.221917 0.032238 0 3.738728 0
149
+ N N101 1 0.77867784 0.36526053 0.78694286 1 0 -0.070127 0 3.52074 0 0 0.021575 0 3.75446 0 0 0.005292 0 3.777579 0 0 -0.221946 0.03223 0 3.73867 0
150
+ O O102 1 0.39756507 0.12395575 0.44382603 1 0 -0.846626 0 1.935152 0 0 -0.788824 0 2.145401 0 0 -0.810708 0 2.110116 0 0 -0.591009 -0.772935 0 2.170177 0
151
+ O O103 1 0.60243526 0.87604376 0.55617569 1 0 -0.846601 0 1.93524 0 0 -0.788758 0 2.145591 0 0 -0.81064 0 2.110299 0 0 -0.590972 -0.772867 0 2.170371 0
152
+ O O104 1 0.10123378 0.92252721 0.06985722 1 0 -0.837797 0 1.925781 0 0 -0.78097 0 2.134959 0 0 -0.802078 0 2.097977 0 0 -0.58772 -0.765834 0 2.16081 0
153
+ O O105 1 0.89876569 0.07747230 0.93014183 1 0 -0.837788 0 1.925761 0 0 -0.781004 0 2.134907 0 0 -0.8021 0 2.097894 0 0 -0.587742 -0.765859 0 2.160765 0
154
+ O O106 1 0.59682840 0.13365042 0.19575247 1 0 -0.643625 0 2.112067 0 0 -0.564858 0 2.391812 0 0 -0.596494 0 2.37841 0 0 -0.316482 -0.542766 0 2.400336 0
155
+ O O107 1 0.40317384 0.86635112 0.80424549 1 0 -0.643482 0 2.111999 0 0 -0.564822 0 2.391769 0 0 -0.596461 0 2.378376 0 0 -0.316482 -0.542728 0 2.400291 0
156
+ O O108 1 0.38857498 0.99476490 0.16978594 1 0 -0.652031 0 2.07851 0 0 -0.590348 0 2.351469 0 0 -0.616854 0 2.338575 0 0 -0.316023 -0.571843 0 2.359935 0
157
+ O O109 1 0.61142649 0.00523865 0.83021327 1 0 -0.651976 0 2.07876 0 0 -0.59031 0 2.351607 0 0 -0.61682 0 2.338721 0 0 -0.316061 -0.571805 0 2.360073 0
158
+ O O110 1 0.19670369 0.49905128 0.92731303 1 0 -0.671085 0 2.002107 0 0 -0.607929 0 2.261616 0 0 -0.638062 0 2.251673 0 0 -0.335343 -0.586545 0 2.26737 0
159
+ O O111 1 0.80329489 0.50094822 0.07268661 1 0 -0.671082 0 2.002026 0 0 -0.607934 0 2.261536 0 0 -0.638068 0 2.251596 0 0 -0.335368 -0.58655 0 2.267291 0
160
+ O O112 1 0.29976622 0.42022348 0.82142682 1 0 -0.611608 0 1.887257 0 0 -0.556348 0 2.108197 0 0 -0.582129 0 2.099253 0 0 -0.324085 -0.53835 0 2.113549 0
161
+ O O113 1 0.70023374 0.57977703 0.17857430 1 0 -0.611632 0 1.887199 0 0 -0.556365 0 2.108141 0 0 -0.582147 0 2.099197 0 0 -0.324088 -0.538364 0 2.113488 0
162
+ O O114 1 0.80375958 0.72755461 0.01723374 1 0 -0.684205 0 2.076683 0 0 -0.615937 0 2.356789 0 0 -0.643025 0 2.340842 0 0 -0.343711 -0.596904 0 2.367226 0
163
+ O O115 1 0.19623989 0.27244490 0.98276532 1 0 -0.684228 0 2.076684 0 0 -0.615972 0 2.356799 0 0 -0.64306 0 2.340853 0 0 -0.343736 -0.59694 0 2.367238 0
164
+ O O116 1 0.87943113 0.94588082 0.06739190 1 0 -0.630249 0 2.012075 0 0 -0.561592 0 2.225493 0 0 -0.587598 0 2.216257 0 0 -0.303256 -0.543485 0 2.231449 0
165
+ O O117 1 0.12056785 0.05411768 0.93260590 1 0 -0.630263 0 2.012015 0 0 -0.561602 0 2.225438 0 0 -0.587601 0 2.216205 0 0 -0.303265 -0.543497 0 2.231395 0
166
+ O O118 1 0.74306887 0.48386239 0.42932605 1 0 -0.696509 0 2.041149 0 0 -0.624177 0 2.323201 0 0 -0.655199 0 2.309007 0 0 -0.346657 -0.602246 0 2.331943 0
167
+ O O119 1 0.25693070 0.51613912 0.57067611 1 0 -0.696514 0 2.041139 0 0 -0.624204 0 2.323193 0 0 -0.655219 0 2.308981 0 0 -0.346666 -0.602272 0 2.331935 0
168
+ O O120 1 0.86432008 0.43096365 0.32886819 1 0 -0.593034 0 1.870684 0 0 -0.545376 0 2.077824 0 0 -0.568201 0 2.070416 0 0 -0.321365 -0.529441 0 2.082306 0
169
+ O O121 1 0.13568000 0.56903888 0.67113198 1 0 -0.593079 0 1.870736 0 0 -0.54541 0 2.077829 0 0 -0.568235 0 2.07042 0 0 -0.321419 -0.529476 0 2.082311 0
170
+ O O122 1 0.35623194 0.78766417 0.53916875 1 0 -0.704753 0 2.112399 0 0 -0.619328 0 2.378484 0 0 -0.648998 0 2.363449 0 0 -0.335087 -0.59853 0 2.388618 0
171
+ O O123 1 0.64376702 0.21233432 0.46083148 1 0 -0.704726 0 2.112425 0 0 -0.619353 0 2.378522 0 0 -0.649001 0 2.36347 0 0 -0.335082 -0.598557 0 2.388655 0
172
+ O O124 1 0.39988038 0.99915170 0.58558395 1 0 -0.608545 0 1.990076 0 0 -0.55213 0 2.21351 0 0 -0.575332 0 2.203891 0 0 -0.305247 -0.535975 0 2.219722 0
173
+ O O125 1 0.60012084 0.00084781 0.41441799 1 0 -0.608491 0 1.990156 0 0 -0.552084 0 2.213564 0 0 -0.575285 0 2.20395 0 0 -0.305218 -0.53593 0 2.219773 0
174
+ O O126 1 0.07290788 0.12574348 0.69624564 1 0 -0.64572 0 2.102731 0 0 -0.570711 0 2.381211 0 0 -0.60175 0 2.367596 0 0 -0.317315 -0.549022 0 2.389899 0
175
+ O O127 1 0.92709346 0.87425805 0.30375535 1 0 -0.645764 0 2.102696 0 0 -0.570725 0 2.381177 0 0 -0.601757 0 2.367547 0 0 -0.317317 -0.549035 0 2.389865 0
176
+ O O128 1 0.87848721 0.96096062 0.67132809 1 0 -0.653715 0 2.117262 0 0 -0.587749 0 2.392569 0 0 -0.615292 0 2.379129 0 0 -0.318831 -0.568496 0 2.401528 0
177
+ O O129 1 0.12151503 0.03904092 0.32867150 1 0 -0.653696 0 2.117347 0 0 -0.587732 0 2.39268 0 0 -0.615278 0 2.379237 0 0 -0.318791 -0.568475 0 2.401625 0
qmof_database/relaxed_structures/qmof-431c61c.cif ADDED
@@ -0,0 +1,182 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH25C30N5O6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.07410208
5
+ _cell_length_b 10.01312510
6
+ _cell_length_c 16.28220000
7
+ _cell_angle_alpha 103.11452394
8
+ _cell_angle_beta 91.98797302
9
+ _cell_angle_gamma 101.07627775
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH25C30N5O6
12
+ _chemical_formula_sum 'Zn2 H50 C60 N10 O12'
13
+ _cell_volume 1409.22796826
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.09156464 0.39934504 0.22572985 1 0 0.999199 0 1.876424 0 0 0.811402 0 2.350351 0 0 0.858473 0 2.295173 0 1.250612 0 0.689029 0.775206 0 2.391626 0
50
+ Zn Zn1 1 0.90843477 0.60065369 0.77427353 1 0 0.999108 0 1.876482 0 0 0.811311 0 2.350378 0 0 0.85839 0 2.295199 0 1.250583 0 0.688965 0.775114 0 2.391654 0
51
+ H H2 1 0.65191546 0.97736648 0.39472898 1 0 0.27854 0 0.930813 0 0 0.267375 0 0.990211 0 0 0.273357 0 0.986002 0 0.478881 0 0.29952 0.26295 0 0.993546 0
52
+ H H3 1 0.34808238 0.02263016 0.60527530 1 0 0.278312 0 0.931071 0 0 0.267226 0 0.990347 0 0 0.27321 0 0.986135 0 0.478796 0 0.299405 0.262801 0 0.993683 0
53
+ H H4 1 0.05929815 0.89283607 0.22215079 1 0 0.093891 0 0.984007 0 0 0.100329 0 1.055014 0 0 0.105171 0 1.050465 0 0.086102 0 0.094784 0.096714 0 1.05915 0
54
+ H H5 1 0.94070653 0.10716162 0.77784456 1 0 0.093887 0 0.983968 0 0 0.100288 0 1.055017 0 0 0.105129 0 1.050468 0 0.086054 0 0.094783 0.096677 0 1.059146 0
55
+ H H6 1 0.40742718 0.22342224 0.36423060 1 0 0.103536 0 0.974467 0 0 0.108311 0 1.047051 0 0 0.112891 0 1.043496 0 0.086361 0 0.097423 0.105057 0 1.049364 0
56
+ H H7 1 0.59257443 0.77657649 0.63576790 1 0 0.10354 0 0.974454 0 0 0.108322 0 1.047036 0 0 0.112903 0 1.04348 0 0.086325 0 0.097413 0.105068 0 1.04935 0
57
+ H H8 1 0.46394984 0.79322063 0.31697846 1 0 0.108968 0 0.991891 0 0 0.113209 0 1.066792 0 0 0.118173 0 1.06218 0 0.095773 0 0.097158 0.109813 0 1.069775 0
58
+ H H9 1 0.53604358 0.20677601 0.68302696 1 0 0.109016 0 0.991938 0 0 0.113271 0 1.066818 0 0 0.118249 0 1.062189 0 0.095789 0 0.097156 0.109854 0 1.069823 0
59
+ H H10 1 0.86649863 0.60341671 0.20981337 1 0 0.108797 0 0.954436 0 0 0.119115 0 1.013746 0 0 0.121734 0 1.01092 0 0.184665 0 0.138226 0.117051 0 1.015987 0
60
+ H H11 1 0.13349705 0.39658517 0.79019405 1 0 0.108817 0 0.954431 0 0 0.119117 0 1.013765 0 0 0.121735 0 1.01094 0 0.184627 0 0.138246 0.117053 0 1.016006 0
61
+ H H12 1 0.23977200 0.14697133 0.11833892 1 0 0.095135 0 0.949053 0 0 0.104489 0 1.014169 0 0 0.106391 0 1.012186 0 0.127387 0 0.135899 0.103089 0 1.015632 0
62
+ H H13 1 0.76023674 0.85303474 0.88166443 1 0 0.095138 0 0.949095 0 0 0.104467 0 1.014241 0 0 0.106357 0 1.012299 0 0.127417 0 0.135892 0.103069 0 1.015699 0
63
+ H H14 1 0.04339085 0.11622814 0.60870301 1 0 0.102635 0 0.942327 0 0 0.112302 0 1.002259 0 0 0.115363 0 1.000711 0 0.09309 0 0.106017 0.109455 0 1.004977 0
64
+ H H15 1 0.95661406 0.88377059 0.39129556 1 0 0.102621 0 0.942349 0 0 0.112308 0 1.002258 0 0 0.115366 0 1.000715 0 0.093037 0 0.106014 0.10946 0 1.004977 0
65
+ H H16 1 0.59660157 0.65277074 0.21203990 1 0 0.091814 0 0.908192 0 0 0.109899 0 0.965544 0 0 0.110446 0 0.96508 0 0.097877 0 0.117685 0.109378 0 0.965917 0
66
+ H H17 1 0.40339870 0.34722695 0.78796212 1 0 0.091757 0 0.908203 0 0 0.109873 0 0.965516 0 0 0.110422 0 0.965047 0 0.097855 0 0.117657 0.109348 0 0.965888 0
67
+ H H18 1 0.44270702 0.51563710 0.21171164 1 0 0.105536 0 0.929125 0 0 0.119483 0 0.99184 0 0 0.121026 0 0.990305 0 0.146458 0 0.118109 0.118126 0 0.993203 0
68
+ H H19 1 0.55729325 0.48436058 0.78828730 1 0 0.105521 0 0.929155 0 0 0.119467 0 0.99187 0 0 0.121007 0 0.990339 0 0.146587 0 0.118079 0.118109 0 0.993233 0
69
+ H H20 1 0.15690274 0.41303860 0.45406497 1 0 0.105844 0 0.940417 0 0 0.11691 0 0.997722 0 0 0.120055 0 0.995818 0 0.100643 0 0.10762 0.114409 0 0.999849 0
70
+ H H21 1 0.84309690 0.58696118 0.54593364 1 0 0.105808 0 0.94043 0 0 0.116867 0 0.997742 0 0 0.120013 0 0.995837 0 0.100684 0 0.107608 0.114368 0 0.999868 0
71
+ H H22 1 0.77845873 0.19366816 0.24712926 1 0 0.126107 0 0.961308 0 0 0.134829 0 1.01929 0 0 0.138157 0 1.01712 0 0.148415 0 0.121877 0.132494 0 1.020719 0
72
+ H H23 1 0.22154393 0.80632533 0.75286424 1 0 0.12619 0 0.961216 0 0 0.134823 0 1.019308 0 0 0.138149 0 1.017138 0 0.148346 0 0.121875 0.132487 0 1.020738 0
73
+ H H24 1 0.77516778 0.07191608 0.55506297 1 0 0.095319 0 0.966746 0 0 0.103509 0 1.031682 0 0 0.105018 0 1.033697 0 0.078914 0 0.099295 0.102447 0 1.030466 0
74
+ H H25 1 0.22483621 0.92807846 0.44493684 1 0 0.095352 0 0.966771 0 0 0.103508 0 1.03175 0 0 0.105008 0 1.033792 0 0.07897 0 0.099343 0.102448 0 1.030531 0
75
+ H H26 1 0.03606933 0.21247703 0.89615366 1 0 0.125855 0 0.978565 0 0 0.132895 0 1.044052 0 0 0.136471 0 1.04073 0 0.157087 0 0.121597 0.130158 0 1.04678 0
76
+ H H27 1 0.96393175 0.78753427 0.10385088 1 0 0.125963 0 0.978491 0 0 0.132905 0 1.044086 0 0 0.13648 0 1.040764 0 0.157015 0 0.121591 0.130169 0 1.046813 0
77
+ H H28 1 0.50333230 0.27113857 0.21816302 1 0 0.123154 0 0.953877 0 0 0.132385 0 1.015614 0 0 0.134944 0 1.014731 0 0.126504 0 0.124341 0.129897 0 1.017223 0
78
+ H H29 1 0.49666879 0.72885282 0.78182831 1 0 0.123248 0 0.953894 0 0 0.132489 0 1.015593 0 0 0.135039 0 1.014722 0 0.126525 0 0.124413 0.130003 0 1.017207 0
79
+ H H30 1 0.99010526 0.41274627 0.03550296 1 0 0.110357 0 0.953675 0 0 0.121273 0 1.01226 0 0 0.12374 0 1.011035 0 0.121672 0 0.121653 0.119643 0 1.013065 0
80
+ H H31 1 0.00990018 0.58725980 0.96450155 1 0 0.110276 0 0.953697 0 0 0.12122 0 1.012256 0 0 0.123687 0 1.011032 0 0.121725 0 0.12164 0.11959 0 1.013061 0
81
+ H H32 1 0.88941814 0.36690339 0.39986298 1 0 0.095553 0 0.960988 0 0 0.104006 0 1.026026 0 0 0.106628 0 1.025935 0 0.069318 0 0.101417 0.102128 0 1.026547 0
82
+ H H33 1 0.11057703 0.63309116 0.60013727 1 0 0.095577 0 0.961005 0 0 0.104036 0 1.026022 0 0 0.106657 0 1.025931 0 0.069259 0 0.101405 0.102156 0 1.026545 0
83
+ H H34 1 0.27624946 0.88271652 0.05966232 1 0 0.095043 0 0.953804 0 0 0.104634 0 1.017565 0 0 0.106604 0 1.018027 0 0.087131 0 0.100905 0.102624 0 1.018392 0
84
+ H H35 1 0.72375086 0.11728641 0.94033613 1 0 0.09505 0 0.953867 0 0 0.104616 0 1.017649 0 0 0.106587 0 1.018108 0 0.086869 0 0.100913 0.102607 0 1.018478 0
85
+ H H36 1 0.58126914 0.20608447 0.49664765 1 0 0.051598 0 0.917795 0 0 0.065937 0 0.984267 0 0 0.06649 0 0.983491 0 0.039882 0 0.094641 0.066465 0 0.983093 0
86
+ H H37 1 0.41873398 0.79391112 0.50335597 1 0 0.051549 0 0.917713 0 0 0.065905 0 0.984215 0 0 0.066456 0 0.983429 0 0.039729 0 0.094615 0.066437 0 0.983036 0
87
+ H H38 1 0.63797765 0.27421803 0.40831053 1 0 0.058224 0 0.944865 0 0 0.071626 0 1.013943 0 0 0.071943 0 1.013977 0 0.056012 0 0.101209 0.071471 0 1.013961 0
88
+ H H39 1 0.36202152 0.72577966 0.59169269 1 0 0.058272 0 0.94494 0 0 0.071745 0 1.013954 0 0 0.072057 0 1.013982 0 0.05592 0 0.101253 0.071589 0 1.013973 0
89
+ H H40 1 0.18995676 0.02399543 0.87575824 1 0 0.108699 0 0.909038 0 0 0.125443 0 0.96347 0 0 0.127133 0 0.961374 0 0.103843 0 0.122443 0.123756 0 0.965586 0
90
+ H H41 1 0.81004032 0.97601274 0.12424333 1 0 0.10865 0 0.909096 0 0 0.125468 0 0.963468 0 0 0.127166 0 0.961364 0 0.103753 0 0.122445 0.123781 0 0.965583 0
91
+ H H42 1 0.11608332 0.92623645 0.94781004 1 0 0.082956 0 0.955227 0 0 0.092372 0 1.026248 0 0 0.092319 0 1.027917 0 0.09551 0 0.108181 0.092649 0 1.024649 0
92
+ H H43 1 0.88391376 0.07377171 0.05219153 1 0 0.082918 0 0.955222 0 0 0.092351 0 1.02626 0 0 0.092298 0 1.027931 0 0.095448 0 0.108145 0.092629 0 1.024662 0
93
+ H H44 1 0.72031341 0.42680761 0.05727350 1 0 0.085975 0 0.97298 0 0 0.096549 0 1.036485 0 0 0.098695 0 1.036365 0 0.078711 0 0.098026 0.09462 0 1.03745 0
94
+ H H45 1 0.27969087 0.57319322 0.94272719 1 0 0.085996 0 0.973036 0 0 0.096542 0 1.036574 0 0 0.098693 0 1.036443 0 0.078553 0 0.098007 0.094614 0 1.037539 0
95
+ H H46 1 0.46778426 0.12833640 0.88870935 1 0 0.096476 0 0.945127 0 0 0.108998 0 1.001756 0 0 0.111136 0 1.001967 0 0.075005 0 0.102984 0.10717 0 1.002058 0
96
+ H H47 1 0.53221520 0.87166758 0.11128923 1 0 0.096474 0 0.945019 0 0 0.108926 0 1.001727 0 0 0.111064 0 1.001937 0 0.0754 0 0.10295 0.107099 0 1.002028 0
97
+ H H48 1 0.31992570 0.59844914 0.09530211 1 0 0.097538 0 0.971833 0 0 0.109152 0 1.031646 0 0 0.111211 0 1.031492 0 0.089098 0 0.09993 0.107642 0 1.031834 0
98
+ H H49 1 0.68007794 0.40155378 0.90469763 1 0 0.097535 0 0.971791 0 0 0.109135 0 1.03163 0 0 0.111194 0 1.031476 0 0.089089 0 0.099911 0.107625 0 1.03182 0
99
+ H H50 1 0.46682989 0.41263835 0.57786022 1 0 0.410032 0 0.786118 0 0 0.395513 0 0.837332 0 0 0.405082 0 0.826913 0 0.628008 0 0.346776 0.388733 0 0.844585 0
100
+ H H51 1 0.53316800 0.58736353 0.42213681 1 0 0.410021 0 0.786095 0 0 0.395512 0 0.837297 0 0 0.405079 0 0.826883 0 0.627961 0 0.346773 0.388731 0 0.84455 0
101
+ C C52 1 0.25674636 0.82714595 0.26465408 1 0 -0.044064 0 3.83068 0 0 -0.019425 0 4.064209 0 0 -0.024445 0 4.086558 0 -0.051006 0 -0.025696 -0.015623 0 4.04939 0
102
+ C C53 1 0.74325060 0.17285173 0.73534358 1 0 -0.043905 0 3.830439 0 0 -0.019325 0 4.064015 0 0 -0.02431 0 4.08632 0 -0.051028 0 -0.025663 -0.015544 0 4.049225 0
103
+ C C54 1 0.17087799 0.92538460 0.25534298 1 0 -0.135446 0 3.783817 0 0 -0.172391 0 4.035862 0 0 -0.173897 0 4.055616 0 0.004909 0 -0.107965 -0.172567 0 4.024522 0
104
+ C C55 1 0.82912229 0.07461309 0.74465413 1 0 -0.135422 0 3.783724 0 0 -0.172326 0 4.035799 0 0 -0.173839 0 4.055542 0 0.005031 0 -0.107915 -0.172497 0 4.024466 0
105
+ C C56 1 0.22684340 0.06697680 0.29136197 1 0 -0.049906 0 3.832445 0 0 -0.024546 0 4.064817 0 0 -0.029407 0 4.087282 0 -0.125601 0 -0.029481 -0.021354 0 4.049901 0
106
+ C C57 1 0.77315775 0.93301984 0.70863561 1 0 -0.050007 0 3.832299 0 0 -0.024649 0 4.064704 0 0 -0.029511 0 4.087169 0 -0.125777 0 -0.029576 -0.021458 0 4.049789 0
107
+ C C58 1 0.36854209 0.11190601 0.33659855 1 0 -0.202657 0 3.706623 0 0 -0.232701 0 3.960817 0 0 -0.236097 0 3.978709 0 -0.012282 0 -0.10781 -0.228543 0 3.94753 0
108
+ C C59 1 0.63145621 0.88809272 0.66340050 1 0 -0.202568 0 3.706551 0 0 -0.23263 0 3.96076 0 0 -0.236022 0 3.978656 0 -0.01211 0 -0.107721 -0.228474 0 3.947473 0
109
+ C C60 1 0.52427987 0.51608870 0.08823713 1 0 0.058827 0 3.753908 0 0 0.076607 0 3.998212 0 0 0.075404 0 4.022816 0 -0.110154 0 -0.018687 0.0772 0 3.980934 0
110
+ C C61 1 0.47572156 0.48391423 0.91176257 1 0 0.058912 0 3.754206 0 0 0.076702 0 3.998483 0 0 0.075505 0 4.023079 0 -0.110043 0 -0.018692 0.077311 0 3.981185 0
111
+ C C62 1 0.18720039 0.67586192 0.22957572 1 0 0.632107 0 3.92754 0 0 0.585804 0 4.217247 0 0 0.618889 0 4.20992 0 1.548064 0 0.198211 0.562641 0 4.221847 0
112
+ C C63 1 0.81279350 0.32413681 0.77042447 1 0 0.632048 0 3.927333 0 0 0.585761 0 4.217042 0 0 0.618836 0 4.209712 0 1.54843 0 0.198125 0.562605 0 4.22165 0
113
+ C C64 1 0.13476955 0.16861657 0.27483280 1 0 0.620448 0 3.954293 0 0 0.576475 0 4.241153 0 0 0.608771 0 4.23551 0 1.545188 0 0.190628 0.554434 0 4.243804 0
114
+ C C65 1 0.86523380 0.83138007 0.72516545 1 0 0.620412 0 3.954244 0 0 0.576404 0 4.241155 0 0 0.608701 0 4.235508 0 1.545407 0 0.190574 0.554364 0 4.243804 0
115
+ C C66 1 0.39885498 0.87044690 0.30847805 1 0 -0.19234 0 3.690003 0 0 -0.223239 0 3.942972 0 0 -0.225552 0 3.958728 0 0.020889 0 -0.103354 -0.221246 0 3.93198 0
116
+ C C67 1 0.60113931 0.12954869 0.69152356 1 0 -0.192481 0 3.690018 0 0 -0.223379 0 3.94301 0 0 -0.225711 0 3.958755 0 0.020671 0 -0.10338 -0.221356 0 3.932024 0
117
+ C C68 1 0.11708710 0.26876847 0.53569651 1 0 -0.102461 0 3.806256 0 0 -0.078389 0 4.038944 0 0 -0.090145 0 4.066278 0 -0.020851 0 -0.026058 -0.071524 0 4.020903 0
118
+ C C69 1 0.88291167 0.73123235 0.46430408 1 0 -0.102567 0 3.806335 0 0 -0.078512 0 4.039067 0 0 -0.090271 0 4.066403 0 -0.02082 0 -0.026101 -0.071648 0 4.021026 0
119
+ C C70 1 0.45832111 0.01423841 0.34455163 1 0 0.250005 0 3.85421 0 0 0.246514 0 4.104733 0 0 0.256018 0 4.124442 0 0.355542 0 0.092884 0.23951 0 4.090765 0
120
+ C C71 1 0.54167783 0.98575823 0.65544899 1 0 0.250104 0 3.854338 0 0 0.246553 0 4.104867 0 0 0.256042 0 4.124607 0 0.355685 0 0.092883 0.239556 0 4.090889 0
121
+ C C72 1 0.80591753 0.50343245 0.21791487 1 0 0.159323 0 3.651744 0 0 0.096366 0 3.917186 0 0 0.110128 0 3.929879 0 0.9783 0 0.141979 0.087875 0 3.907933 0
122
+ C C73 1 0.19408234 0.49656838 0.78208819 1 0 0.159381 0 3.651609 0 0 0.096433 0 3.917064 0 0 0.110193 0 3.92976 0 0.978323 0 0.141937 0.087942 0 3.907812 0
123
+ C C74 1 0.35462893 0.00708306 0.97095183 1 0 0.061022 0 3.774936 0 0 0.078338 0 4.01699 0 0 0.077035 0 4.042222 0 -0.00222 0 -0.013817 0.078456 0 4.000192 0
124
+ C C75 1 0.64537210 0.99292301 0.02904585 1 0 0.060915 0 3.774914 0 0 0.078262 0 4.016941 0 0 0.076959 0 4.042172 0 -0.001944 0 -0.013881 0.078382 0 4.000143 0
125
+ C C76 1 0.17871531 0.19369436 0.07787347 1 0 0.161589 0 3.644886 0 0 0.100292 0 3.908117 0 0 0.114281 0 3.9211 0 0.997545 0 0.140888 0.091096 0 3.898394 0
126
+ C C77 1 0.82128792 0.80631171 0.92212793 1 0 0.161669 0 3.644821 0 0 0.100379 0 3.908053 0 0 0.114359 0 3.921018 0 0.997507 0 0.140929 0.091183 0 3.898331 0
127
+ C C78 1 0.00898588 0.17062937 0.56275268 1 0 -0.049197 0 3.726823 0 0 -0.074197 0 3.974079 0 0 -0.07342 0 3.996335 0 -0.035512 0 -0.077282 -0.074587 0 3.960092 0
128
+ C C79 1 0.99101353 0.82936936 0.43724640 1 0 -0.049173 0 3.726829 0 0 -0.074185 0 3.974077 0 0 -0.073406 0 3.996333 0 -0.035041 0 -0.077289 -0.074575 0 3.96009 0
129
+ C C80 1 0.54967642 0.54122831 0.18358976 1 0 -0.04451 0 3.636524 0 0 -0.113234 0 3.891537 0 0 -0.108526 0 3.901423 0 0.2641 0 -0.044067 -0.116004 0 3.884383 0
130
+ C C81 1 0.45032826 0.45876938 0.81641357 1 0 -0.044476 0 3.636594 0 0 -0.113214 0 3.89158 0 0 -0.108504 0 3.901455 0 0.263927 0 -0.044021 -0.115984 0 3.88442 0
131
+ C C82 1 0.27406511 0.29556255 0.57157730 1 0 0.638334 0 3.827206 0 0 0.587572 0 4.134939 0 0 0.620613 0 4.126602 0 1.453336 0 0.230538 0.566199 0 4.138664 0
132
+ C C83 1 0.72593278 0.70443933 0.42842095 1 0 0.638324 0 3.827224 0 0 0.587554 0 4.13497 0 0 0.620594 0 4.126632 0 1.453368 0 0.230517 0.566181 0 4.138694 0
133
+ C C84 1 0.81437213 0.21692804 0.47374668 1 0 0.095448 0 3.711261 0 0 0.115614 0 3.945604 0 0 0.118016 0 3.967802 0 -0.044788 0 0.00454 0.114037 0 3.930384 0
134
+ C C85 1 0.18562791 0.78306859 0.52625518 1 0 0.095402 0 3.711063 0 0 0.115567 0 3.945458 0 0 0.117956 0 3.967648 0 -0.044767 0 0.004487 0.113989 0 3.930237 0
135
+ C C86 1 0.07350324 0.33910029 0.47656948 1 0 -0.039417 0 3.715585 0 0 -0.066271 0 3.964347 0 0 -0.064683 0 3.985702 0 0.031004 0 -0.076144 -0.067348 0 3.950757 0
136
+ C C87 1 0.92649395 0.66089844 0.52343017 1 0 -0.039267 0 3.715519 0 0 -0.066101 0 3.964257 0 0 -0.064511 0 3.98561 0 0.031019 0 -0.076095 -0.067178 0 3.950666 0
137
+ C C88 1 0.75387033 0.28948432 0.23503633 1 0 0.003643 0 3.720828 0 0 -0.030139 0 3.985411 0 0 -0.028172 0 4.00449 0 0.412506 0 -0.000558 -0.031752 0 3.972585 0
138
+ C C89 1 0.24612949 0.71051127 0.76495863 1 0 0.003651 0 3.720914 0 0 -0.030051 0 3.985477 0 0 -0.02808 0 4.004557 0 0.412432 0 -0.000497 -0.031664 0 3.972651 0
139
+ C C90 1 0.85890203 0.14557777 0.53213696 1 0 -0.111712 0 3.713309 0 0 -0.130341 0 3.961002 0 0 -0.135505 0 3.984083 0 0.009273 0 -0.086823 -0.126661 0 3.945768 0
140
+ C C91 1 0.14109912 0.85441887 0.46786432 1 0 -0.111713 0 3.713287 0 0 -0.130317 0 3.96098 0 0 -0.135481 0 3.984058 0 0.008856 0 -0.08685 -0.126637 0 3.945745 0
141
+ C C92 1 0.07131746 0.22813939 0.96243092 1 0 -0.067206 0 3.663288 0 0 -0.108159 0 3.922918 0 0 -0.106864 0 3.940897 0 0.302218 0 0.002511 -0.108385 0 3.910501 0
142
+ C C93 1 0.92868472 0.77187192 0.03757242 1 0 -0.067374 0 3.663255 0 0 -0.108243 0 3.92293 0 0 -0.106946 0 3.940907 0 0.302212 0 0.002477 -0.108469 0 3.910514 0
143
+ C C94 1 0.61897044 0.32654149 0.22057323 1 0 -0.063317 0 3.655135 0 0 -0.102735 0 3.911264 0 0 -0.101706 0 3.93031 0 0.300837 0 0.003073 -0.103364 0 3.899358 0
144
+ C C95 1 0.38102914 0.67345305 0.77942035 1 0 -0.06346 0 3.655373 0 0 -0.10289 0 3.911474 0 0 -0.101852 0 3.930527 0 0.300765 0 0.002978 -0.103526 0 3.899574 0
145
+ C C96 1 0.04742788 0.32651949 0.03181809 1 0 0.007718 0 3.740877 0 0 -0.027589 0 4.010378 0 0 -0.02556 0 4.029868 0 0.394978 0 0.00128 -0.029174 0 3.997004 0
146
+ C C97 1 0.95257802 0.67348868 0.96818611 1 0 0.007938 0 3.740641 0 0 -0.027393 0 4.010117 0 0 -0.025369 0 4.029606 0 0.395149 0 0.001397 -0.028979 0 3.996745 0
147
+ C C98 1 0.92317280 0.31233870 0.44585962 1 0 -0.110425 0 3.722638 0 0 -0.129164 0 3.970582 0 0 -0.134527 0 3.992878 0 -0.072583 0 -0.085244 -0.125151 0 3.955554 0
148
+ C C99 1 0.07682394 0.68765793 0.55414157 1 0 -0.110473 0 3.722456 0 0 -0.129212 0 3.970373 0 0 -0.134573 0 3.992669 0 -0.072683 0 -0.08521 -0.125198 0 3.955345 0
149
+ C C100 1 0.37430611 0.93455590 0.03343264 1 0 -0.116122 0 3.753622 0 0 -0.134166 0 4.000297 0 0 -0.137099 0 4.023203 0 -0.061473 0 -0.090345 -0.132301 0 3.986188 0
150
+ C C101 1 0.62569248 0.06544912 0.96656300 1 0 -0.115977 0 3.753632 0 0 -0.133991 0 4.000294 0 0 -0.136918 0 4.02319 0 -0.061346 0 -0.090275 -0.13213 0 3.986188 0
151
+ C C102 1 0.65135516 0.19305102 0.44191427 1 0 0.017029 0 3.721125 0 0 -0.046308 0 3.984593 0 0 -0.041317 0 3.995177 0 0.317707 0 -0.057062 -0.0501 0 3.97619 0
152
+ C C103 1 0.34864291 0.80694667 0.55808955 1 0 0.017064 0 3.721141 0 0 -0.046447 0 3.984739 0 0 -0.041422 0 3.995281 0 0.317991 0 -0.057097 -0.050233 0 3.976328 0
153
+ C C104 1 0.19898752 0.01860874 0.94218627 1 0 -0.046198 0 3.623439 0 0 -0.111033 0 3.869988 0 0 -0.105906 0 3.879178 0 0.242022 0 -0.046654 -0.114193 0 3.863368 0
154
+ C C105 1 0.80101391 0.98139418 0.05781405 1 0 -0.046154 0 3.623455 0 0 -0.111112 0 3.870086 0 0 -0.10599 0 3.879281 0 0.242674 0 -0.046652 -0.114271 0 3.863465 0
155
+ C C106 1 0.62308712 0.45950702 0.03289517 1 0 -0.12029 0 3.778004 0 0 -0.141983 0 4.029047 0 0 -0.144499 0 4.05186 0 -0.064624 0 -0.098244 -0.140054 0 4.013871 0
156
+ C C107 1 0.37691431 0.54049591 0.96710515 1 0 -0.120326 0 3.7782 0 0 -0.142013 0 4.029248 0 0 -0.144531 0 4.052062 0 -0.063685 0 -0.09824 -0.14009 0 4.014066 0
157
+ C C108 1 0.48151318 0.07204181 0.93760646 1 0 -0.099688 0 3.747588 0 0 -0.119762 0 3.993342 0 0 -0.122456 0 4.016237 0 -0.04859 0 -0.087012 -0.117929 0 3.978486 0
158
+ C C109 1 0.51848407 0.92796216 0.06239024 1 0 -0.099617 0 3.747454 0 0 -0.119603 0 3.993159 0 0 -0.122296 0 4.016056 0 -0.049541 0 -0.086966 -0.117771 0 3.978301 0
159
+ C C110 1 0.40053945 0.55606606 0.05413831 1 0 -0.109339 0 3.750802 0 0 -0.126685 0 3.997374 0 0 -0.129305 0 4.019974 0 0.003371 0 -0.094881 -0.124367 0 3.981716 0
160
+ C C111 1 0.59945757 0.44393687 0.94585884 1 0 -0.10937 0 3.750906 0 0 -0.126725 0 3.997486 0 0 -0.129347 0 4.020086 0 0.004002 0 -0.094882 -0.124413 0 3.981826 0
161
+ N N112 1 0.11467790 0.30382960 0.10331569 1 0 -0.384949 0 3.324273 0 0 -0.306073 0 3.623755 0 0 -0.326302 0 3.637279 0 -1.232813 0 -0.355142 -0.291881 0 3.613952 0
162
+ N N113 1 0.88532579 0.69617856 0.89668662 1 0 -0.385023 0 3.324076 0 0 -0.306139 0 3.623573 0 0 -0.326359 0 3.637089 0 -1.232735 0 -0.355184 -0.291946 0 3.613769 0
163
+ N N114 1 0.86998683 0.40093768 0.23293579 1 0 -0.387737 0 3.304167 0 0 -0.3052 0 3.605725 0 0 -0.325424 0 3.617011 0 -1.246823 0 -0.357491 -0.291021 0 3.597299 0
164
+ N N115 1 0.13001170 0.59906210 0.76706403 1 0 -0.387712 0 3.304153 0 0 -0.305179 0 3.605697 0 0 -0.325407 0 3.616988 0 -1.246775 0 -0.357467 -0.290998 0 3.597268 0
165
+ N N116 1 0.65405718 0.46225013 0.21026131 1 0 -0.05539 0 3.59031 0 0 0.037021 0 3.81168 0 0 0.022585 0 3.837576 0 -1.262423 0 -0.242339 0.046496 0 3.794044 0
166
+ N N117 1 0.34594373 0.53774546 0.78973736 1 0 -0.055541 0 3.590347 0 0 0.036872 0 3.811726 0 0 0.022436 0 3.83762 0 -1.262187 0 -0.242387 0.046347 0 3.794093 0
167
+ N N118 1 0.15491007 0.14502873 0.99265712 1 0 -0.054974 0 3.542013 0 0 0.040432 0 3.758352 0 0 0.025904 0 3.783973 0 -1.22639 0 -0.235218 0.05028 0 3.739923 0
168
+ N N119 1 0.84509252 0.85497943 0.00734395 1 0 -0.054925 0 3.541964 0 0 0.040486 0 3.758322 0 0 0.025957 0 3.783942 0 -1.226722 0 -0.235183 0.050333 0 3.739895 0
169
+ N N120 1 0.60113655 0.05547312 0.38509276 1 0 -0.414219 0 3.30142 0 0 -0.3571 0 3.541709 0 0 -0.376087 0 3.554014 0 -1.223302 0 -0.445453 -0.343055 0 3.532626 0
170
+ N N121 1 0.39886349 0.94452352 0.61490972 1 0 -0.414118 0 3.301674 0 0 -0.356934 0 3.541833 0 0 -0.37593 0 3.55414 0 -1.223232 0 -0.445313 -0.342891 0 3.532748 0
171
+ O O122 1 0.22724723 0.58722103 0.26831234 1 0 -0.642284 0 2.011308 0 0 -0.571679 0 2.272631 0 0 -0.59836 0 2.256566 0 -1.173068 0 -0.33937 -0.551967 0 2.284727 0
172
+ O O123 1 0.77274689 0.41277875 0.73168740 1 0 -0.642219 0 2.011125 0 0 -0.571629 0 2.272463 0 0 -0.598312 0 2.256406 0 -1.172987 0 -0.339282 -0.55191 0 2.28454 0
173
+ O O124 1 0.20584318 0.29863676 0.28867510 1 0 -0.65534 0 2.01216 0 0 -0.583628 0 2.276281 0 0 -0.61085 0 2.260648 0 -1.165957 0 -0.346504 -0.563305 0 2.288232 0
174
+ O O125 1 0.79415710 0.70136092 0.71132508 1 0 -0.65535 0 2.01224 0 0 -0.583628 0 2.276382 0 0 -0.610856 0 2.260747 0 -1.166126 0 -0.3465 -0.563309 0 2.288332 0
175
+ O O126 1 0.09175824 0.64140536 0.16644746 1 0 -0.637385 0 1.921985 0 0 -0.587999 0 2.14764 0 0 -0.610804 0 2.13879 0 -1.201705 0 -0.328313 -0.57135 0 2.152884 0
176
+ O O127 1 0.90823496 0.35859023 0.83355413 1 0 -0.637461 0 1.922024 0 0 -0.588048 0 2.147637 0 0 -0.610857 0 2.138791 0 -1.202071 0 -0.328343 -0.571401 0 2.15288 0
177
+ O O128 1 0.00084330 0.12534705 0.24419359 1 0 -0.626618 0 1.926658 0 0 -0.584762 0 2.154766 0 0 -0.606482 0 2.14636 0 -1.192468 0 -0.331228 -0.56852 0 2.159554 0
178
+ O O129 1 0.99916161 0.87465168 0.75580129 1 0 -0.626582 0 1.926552 0 0 -0.584659 0 2.154598 0 0 -0.606374 0 2.146185 0 -1.192514 0 -0.331151 -0.568418 0 2.159387 0
179
+ O O130 1 0.32185166 0.22825150 0.61744912 1 0 -0.56151 0 1.967468 0 0 -0.522791 0 2.193899 0 0 -0.542582 0 2.183855 0 -1.175567 0 -0.284856 -0.509803 0 2.200162 0
180
+ O O131 1 0.67814821 0.77174933 0.38255087 1 0 -0.561494 0 1.967572 0 0 -0.522766 0 2.194006 0 0 -0.542553 0 2.183958 0 -1.175653 0 -0.284819 -0.509781 0 2.200275 0
181
+ O O132 1 0.36637283 0.40533735 0.55077363 1 0 -0.537623 0 2.026769 0 0 -0.491339 0 2.228285 0 0 -0.510365 0 2.212898 0 -1.135315 0 -0.330173 -0.478294 0 2.23748 0
182
+ O O133 1 0.63362593 0.59466348 0.44922388 1 0 -0.537604 0 2.026738 0 0 -0.491319 0 2.228238 0 0 -0.510345 0 2.212857 0 -1.135217 0 -0.330172 -0.478274 0 2.237431 0
qmof_database/relaxed_structures/qmof-437d9f5.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuP2H10(C4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.62591306
5
+ _cell_length_b 9.77806991
6
+ _cell_length_c 10.05168991
7
+ _cell_angle_alpha 91.74435398
8
+ _cell_angle_beta 109.25966070
9
+ _cell_angle_gamma 89.98926956
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuP2H10(C4O3)2
12
+ _chemical_formula_sum 'Cu2 P4 H20 C16 O12'
13
+ _cell_volume 614.46951401
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
+ Cu Cu0 1 0.06854535 0.24997381 0.00005161 1 1.174549 0.622956 0.774935 1.085279 0.775244 2.077748 0.622
35
+ Cu Cu1 1 0.93144296 0.75002654 0.99994842 1 1.174491 -0.622958 0.775017 1.085437 -0.775245 2.077768 -0.622
36
+ P P2 1 0.91909595 0.99273462 0.79726576 1 3.375289 -0.000306 0.377966 1.22712 -0.000458 5.296949 -0.001
37
+ P P3 1 0.12166764 0.50729329 0.20269729 1 3.375365 -0.000301 0.378752 1.229845 -0.000457 5.295316 -0.001
38
+ P P4 1 0.08090155 0.00726159 0.20272753 1 3.375115 0.000304 0.3779 1.227012 0.000457 5.296591 0.001
39
+ P P5 1 0.87835850 0.49271831 0.79730211 1 3.376298 0.000303 0.37861 1.229862 0.000459 5.295969 0.001
40
+ H H6 1 0.98331429 0.77556974 0.60689001 1 0.10879 6.7e-05 0.105699 0.112111 -3.1e-05 1.0241 0.0
41
+ H H7 1 0.95737371 0.21568838 0.62571408 1 0.078484 -0.000123 0.105107 0.108796 -6.2e-05 1.034431 0.0
42
+ H H8 1 0.44058471 0.96747362 0.63302606 1 0.044691 -8e-06 0.09157 0.090109 -2e-05 1.012397 0.0
43
+ H H9 1 0.38647864 0.06660162 0.77038845 1 0.082282 0.000263 0.104044 0.122121 0.000176 0.997018 0.0
44
+ H H10 1 0.51503436 0.90505945 0.80913618 1 0.051514 0.000243 0.104035 0.10678 0.000199 0.989807 0.0
45
+ H H11 1 0.37676347 0.72445100 0.39285678 1 0.118661 6.8e-05 0.105825 0.112524 -3.1e-05 1.023865 0.0
46
+ H H12 1 0.33068274 0.28440184 0.37466101 1 0.115243 -0.000128 0.105249 0.109092 -6.1e-05 1.033724 0.0
47
+ H H13 1 0.80727992 0.53226700 0.36673101 1 0.051032 -7e-06 0.091548 0.089894 -2e-05 1.012624 0.0
48
+ H H14 1 0.61584187 0.43316063 0.22933049 1 0.088522 0.000263 0.104046 0.122404 0.000176 0.996326 0.0
49
+ H H15 1 0.70525074 0.59479023 0.19063506 1 0.058668 0.000241 0.103814 0.106514 0.000199 0.989672 0.0
50
+ H H16 1 0.01669280 0.22441122 0.39311550 1 0.108886 -6.7e-05 0.105758 0.112332 3.1e-05 1.02431 0.0
51
+ H H17 1 0.04258947 0.78429965 0.37428018 1 0.078601 0.000123 0.105135 0.108742 6.2e-05 1.034468 0.0
52
+ H H18 1 0.55940136 0.03251348 0.36697943 1 0.044565 8e-06 0.091597 0.090139 2e-05 1.012458 0.0
53
+ H H19 1 0.61353660 0.93339476 0.22962670 1 0.082172 -0.000263 0.10402 0.122114 -0.000176 0.996973 0.0
54
+ H H20 1 0.48501472 0.09494315 0.19088842 1 0.051774 -0.000243 0.104056 0.106834 -0.000199 0.989819 0.0
55
+ H H21 1 0.62323939 0.27554620 0.60713236 1 0.11861 -6.8e-05 0.10575 0.112415 3.1e-05 1.023911 0.0
56
+ H H22 1 0.66927724 0.71559232 0.62533179 1 0.115268 0.000128 0.105297 0.109087 6.1e-05 1.034074 0.0
57
+ H H23 1 0.19272350 0.46774668 0.63327135 1 0.05096 7e-06 0.091548 0.089819 2e-05 1.012509 0.0
58
+ H H24 1 0.38417393 0.56684488 0.77067441 1 0.088445 -0.000262 0.104081 0.122391 -0.000176 0.996219 0.0
59
+ H H25 1 0.29477759 0.40521415 0.80935701 1 0.058731 -0.000241 0.103816 0.10655 -0.000199 0.989541 0.0
60
+ C C26 1 0.95980207 0.99491221 0.62828346 1 -0.57269 -0.008012 -0.020742 -0.189007 -0.004973 3.991293 -0.005
61
+ C C27 1 0.98819354 0.87340913 0.55879975 1 -0.024412 0.002972 -0.078177 -0.063013 0.001863 3.956996 0.002
62
+ C C28 1 0.97359630 0.12147405 0.56930815 1 -0.040435 0.000811 -0.07869 -0.072862 0.000432 3.97384 0.0
63
+ C C29 1 0.49885531 0.99650882 0.74594229 1 0.38651 0.000355 -0.134432 -0.121941 0.0003 3.856282 0.0
64
+ C C30 1 0.33138525 0.50512277 0.37174281 1 -0.614481 -0.008048 -0.020058 -0.188719 -0.004985 3.990934 -0.005
65
+ C C31 1 0.42965447 0.62664384 0.44102876 1 -0.043253 0.002982 -0.078245 -0.062983 0.001864 3.955308 0.002
66
+ C C32 1 0.40384823 0.37859898 0.43094480 1 -0.035137 0.000825 -0.079264 -0.073656 0.000431 3.973622 0.0
67
+ C C33 1 0.75256572 0.50332458 0.25379966 1 0.372166 0.000355 -0.134107 -0.120763 0.000301 3.855806 0.0
68
+ C C34 1 0.04018622 0.00507183 0.37172258 1 -0.618687 0.008049 -0.020743 -0.189092 0.004975 3.991269 0.005
69
+ C C35 1 0.01179938 0.12659521 0.44118609 1 -0.024479 -0.002973 -0.078177 -0.063136 -0.001863 3.95681 -0.002
70
+ C C36 1 0.02639720 0.87851610 0.43069522 1 0.00527 -0.000844 -0.078605 -0.072604 -0.000432 3.974319 0.0
71
+ C C37 1 0.50116388 0.00349164 0.25407050 1 0.386585 -0.000354 -0.134386 -0.121829 -0.0003 3.85609 0.0
72
+ C C38 1 0.66863060 0.49488160 0.62824653 1 -0.614634 0.008048 -0.019992 -0.188396 0.004986 3.990441 0.005
73
+ C C39 1 0.57034296 0.37336364 0.55896616 1 -0.043255 -0.002981 -0.078217 -0.063085 -0.001863 3.955495 -0.002
74
+ C C40 1 0.59616619 0.62140853 0.56905410 1 -0.035136 -0.000826 -0.079449 -0.073995 -0.000432 3.974037 0.0
75
+ C C41 1 0.24743437 0.49668710 0.74620881 1 0.372484 -0.000354 -0.134042 -0.120594 -0.000301 3.85538 0.0
76
+ O O42 1 0.09523516 0.08092841 0.89964845 1 -1.387219 0.081596 -0.373074 -0.744872 0.050198 2.351144 0.069
77
+ O O43 1 0.69980651 0.06995547 0.78239926 1 -1.299728 0.000506 -0.21893 -0.361931 0.000234 2.539169 0.001
78
+ O O44 1 0.90285471 0.84223708 0.82758750 1 -1.389715 -0.06585 -0.372056 -0.75615 -0.040725 2.438435 -0.056
79
+ O O45 1 0.19557100 0.41909369 0.10037833 1 -1.381437 0.081627 -0.373311 -0.74576 0.050216 2.351493 0.069
80
+ O O46 1 0.91714468 0.43002302 0.21728523 1 -1.30348 0.000512 -0.219577 -0.364409 0.000237 2.540347 0.001
81
+ O O47 1 0.07504250 0.65779451 0.17239761 1 -1.389726 -0.065854 -0.372085 -0.756675 -0.040769 2.438317 -0.056
82
+ O O48 1 0.90476180 0.91907288 0.10034127 1 -1.387152 -0.0816 -0.373079 -0.744866 -0.0502 2.351254 -0.069
83
+ O O49 1 0.30018532 0.93005802 0.21757941 1 -1.299891 -0.000506 -0.218954 -0.362121 -0.000235 2.539176 -0.001
84
+ O O50 1 0.09713265 0.15777152 0.17241951 1 -1.389521 0.065858 -0.37203 -0.756042 0.04073 2.438289 0.056
85
+ O O51 1 0.80441288 0.58090859 0.89960498 1 -1.381311 -0.081643 -0.373263 -0.745793 -0.050226 2.351415 -0.069
86
+ O O52 1 0.08285514 0.56995398 0.78273656 1 -1.304257 -0.00051 -0.219475 -0.364375 -0.000236 2.541089 -0.001
87
+ O O53 1 0.92493716 0.34221810 0.82759889 1 -1.389985 0.065862 -0.372013 -0.756654 0.040773 2.438354 0.056
qmof_database/relaxed_structures/qmof-47607dd.cif ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ErH25C34(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.66239749
5
+ _cell_length_b 12.08156038
6
+ _cell_length_c 12.77879352
7
+ _cell_angle_alpha 106.79112505
8
+ _cell_angle_beta 111.37021417
9
+ _cell_angle_gamma 104.56487103
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ErH25C34(N2O3)2
12
+ _chemical_formula_sum 'Er2 H50 C68 N8 O12'
13
+ _cell_volume 1471.13430258
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
+ Er Er0 1 0.45626081 0.01268264 0.12248380 1 0 2.196654 0 1.744261 0 0 2.040639 0 2.23782 0 0 2.093708 0 2.190033 0 0 1.473278 2.000941 0 2.274003 0
49
+ Er Er1 1 0.54373482 0.98731666 0.87751428 1 0 2.19662 0 1.74434 0 0 2.040607 0 2.237923 0 0 2.09354 0 2.190233 0 0 1.473287 2.000914 0 2.274095 0
50
+ H H2 1 0.44290776 0.33852615 0.42841941 1 0 0.095634 0 0.96785 0 0 0.106581 0 1.031458 0 0 0.109941 0 1.030127 0 0 0.097209 0.104169 0 1.032695 0
51
+ H H3 1 0.55708354 0.66147596 0.57157801 1 0 0.0957 0 0.967881 0 0 0.106673 0 1.031446 0 0 0.110014 0 1.030147 0 0 0.097232 0.104257 0 1.032688 0
52
+ H H4 1 0.47508065 0.14120423 0.53188669 1 0 0.119668 0 0.925273 0 0 0.130215 0 0.98164 0 0 0.13422 0 0.977842 0 0 0.114046 0.127201 0 0.98462 0
53
+ H H5 1 0.52491444 0.85879600 0.46810599 1 0 0.119626 0 0.925275 0 0 0.130199 0 0.981618 0 0 0.134205 0 0.977818 0 0 0.114015 0.127186 0 0.984593 0
54
+ H H6 1 0.57106323 0.48507830 0.60776590 1 0 0.081915 0 0.973245 0 0 0.091652 0 1.039922 0 0 0.094645 0 1.038573 0 0 0.096202 0.089497 0 1.041077 0
55
+ H H7 1 0.42893369 0.51491535 0.39222793 1 0 0.081848 0 0.973205 0 0 0.09161 0 1.039856 0 0 0.094604 0 1.038503 0 0 0.096183 0.089455 0 1.041012 0
56
+ H H8 1 0.60083497 0.64934455 0.79660463 1 0 0.113366 0 0.987944 0 0 0.120598 0 1.051413 0 0 0.125233 0 1.047643 0 0 0.102187 0.117224 0 1.054242 0
57
+ H H9 1 0.39917000 0.35065289 0.20339290 1 0 0.113419 0 0.987866 0 0 0.120604 0 1.051379 0 0 0.125249 0 1.047603 0 0 0.102203 0.117232 0 1.054203 0
58
+ H H10 1 0.57989467 0.59057073 0.96259852 1 0 0.072973 0 0.997493 0 0 0.083141 0 1.064703 0 0 0.085437 0 1.064032 0 0 0.093392 0.081497 0 1.065269 0
59
+ H H11 1 0.42011478 0.40942860 0.03739944 1 0 0.072894 0 0.997523 0 0 0.083083 0 1.064733 0 0 0.085377 0 1.064069 0 0 0.093365 0.08144 0 1.06529 0
60
+ H H12 1 0.51568847 0.36588533 0.93101086 1 0 0.084735 0 0.981464 0 0 0.095376 0 1.047329 0 0 0.098435 0 1.045088 0 0 0.099159 0.093161 0 1.049045 0
61
+ H H13 1 0.48431349 0.63411587 0.06898826 1 0 0.084743 0 0.981404 0 0 0.095393 0 1.047258 0 0 0.098451 0 1.045018 0 0 0.099163 0.093184 0 1.048972 0
62
+ H H14 1 0.41416366 0.20221599 0.97793998 1 0 0.085912 0 0.951396 0 0 0.092193 0 1.018999 0 0 0.095507 0 1.015374 0 0 0.124701 0.089737 0 1.021645 0
63
+ H H15 1 0.58582987 0.79778049 0.02205977 1 0 0.085994 0 0.951392 0 0 0.092221 0 1.019041 0 0 0.09554 0 1.015408 0 0 0.124704 0.089763 0 1.021687 0
64
+ H H16 1 0.24195761 0.24652696 0.82608104 1 0 0.093382 0 0.961715 0 0 0.103207 0 1.025367 0 0 0.105651 0 1.025766 0 0 0.103017 0.10148 0 1.025232 0
65
+ H H17 1 0.75803764 0.75347140 0.17391900 1 0 0.093364 0 0.961745 0 0 0.1032 0 1.025381 0 0 0.105644 0 1.025779 0 0 0.103029 0.101471 0 1.025245 0
66
+ H H18 1 0.99730802 0.10857848 0.73365676 1 0 0.099655 0 0.926957 0 0 0.115362 0 0.978054 0 0 0.118298 0 0.976148 0 0 0.111959 0.113166 0 0.979598 0
67
+ H H19 1 0.00268774 0.89141894 0.26633928 1 0 0.099636 0 0.927039 0 0 0.115337 0 0.978135 0 0 0.11828 0 0.976223 0 0 0.111976 0.113142 0 0.979678 0
68
+ H H20 1 0.82323538 0.92312188 0.71594083 1 0 0.108025 0 0.947714 0 0 0.120028 0 1.005893 0 0 0.122289 0 1.00584 0 0 0.109125 0.118369 0 1.006059 0
69
+ H H21 1 0.17675790 0.07687835 0.28405829 1 0 0.108077 0 0.947695 0 0 0.120133 0 1.005804 0 0 0.122385 0 1.005759 0 0 0.109175 0.118456 0 1.005992 0
70
+ H H22 1 0.76742645 0.74732643 0.77541640 1 0 0.100451 0 0.969597 0 0 0.11177 0 1.031949 0 0 0.113854 0 1.031567 0 0 0.105254 0.110295 0 1.032212 0
71
+ H H23 1 0.23256534 0.25266814 0.22457678 1 0 0.100404 0 0.969671 0 0 0.111739 0 1.032002 0 0 0.113827 0 1.031621 0 0 0.105249 0.110263 0 1.032263 0
72
+ H H24 1 0.84264332 0.62773315 0.89941528 1 0 0.093735 0 0.956996 0 0 0.106618 0 1.016067 0 0 0.108491 0 1.015725 0 0 0.104399 0.105279 0 1.016256 0
73
+ H H25 1 0.15735281 0.37225861 0.10057935 1 0 0.093702 0 0.957116 0 0 0.1066 0 1.016175 0 0 0.10847 0 1.015836 0 0 0.104402 0.105274 0 1.016351 0
74
+ H H26 1 0.03355653 0.60960197 0.05817171 1 0 0.092843 0 0.967837 0 0 0.104725 0 1.026558 0 0 0.107433 0 1.026623 0 0 0.10176 0.102741 0 1.026703 0
75
+ H H27 1 0.96643854 0.39039166 0.94182073 1 0 0.092781 0 0.967951 0 0 0.104709 0 1.026629 0 0 0.107419 0 1.026686 0 0 0.101734 0.102723 0 1.026774 0
76
+ H H28 1 0.26883930 0.76541796 0.14268529 1 0 0.087104 0 0.942035 0 0 0.09509 0 1.002831 0 0 0.097661 0 1.000562 0 0 0.122664 0.093069 0 1.004676 0
77
+ H H29 1 0.73115612 0.23458513 0.85732080 1 0 0.087209 0 0.942001 0 0 0.095151 0 1.002831 0 0 0.097727 0 1.000557 0 0 0.122714 0.09312 0 1.004682 0
78
+ H H30 1 0.75569111 0.16128199 0.31173075 1 0 0.406383 0 0.90926 0 0 0.364186 0 0.993031 0 0 0.376311 0 0.975479 0 0 0.28656 0.355684 0 1.005305 0
79
+ H H31 1 0.24430625 0.83871920 0.68826920 1 0 0.406426 0 0.909195 0 0 0.364242 0 0.992946 0 0 0.376344 0 0.975427 0 0 0.286582 0.355735 0 1.005226 0
80
+ H H32 1 0.67599702 0.04937857 0.33676834 1 0 0.416393 0 0.89542 0 0 0.384429 0 0.961488 0 0 0.396455 0 0.943848 0 0 0.285948 0.375966 0 0.973868 0
81
+ H H33 1 0.32399797 0.95062356 0.66323030 1 0 0.416368 0 0.895447 0 0 0.384406 0 0.961519 0 0 0.396414 0 0.943908 0 0 0.285917 0.37594 0 0.973903 0
82
+ H H34 1 0.66921902 0.18924793 0.12580289 1 0 0.413199 0 0.899724 0 0 0.377694 0 0.974573 0 0 0.388763 0 0.958258 0 0 0.278525 0.369904 0 0.985979 0
83
+ H H35 1 0.33077858 0.81074950 0.87419533 1 0 0.413165 0 0.899768 0 0 0.37768 0 0.974585 0 0 0.388685 0 0.958362 0 0 0.278507 0.369883 0 0.986004 0
84
+ H H36 1 0.67987261 0.35864207 0.08421056 1 0 0.077096 0 0.944333 0 0 0.085604 0 1.009415 0 0 0.088122 0 1.006996 0 0 0.115899 0.083592 0 1.011498 0
85
+ H H37 1 0.32013595 0.64136386 0.91579204 1 0 0.077018 0 0.944327 0 0 0.085551 0 1.009383 0 0 0.088073 0 1.006957 0 0 0.115839 0.083541 0 1.011465 0
86
+ H H38 1 0.81665513 0.57351278 0.11592327 1 0 0.092187 0 0.965948 0 0 0.104444 0 1.025291 0 0 0.106626 0 1.026042 0 0 0.101043 0.102888 0 1.024889 0
87
+ H H39 1 0.18336041 0.42649223 0.88408060 1 0 0.092227 0 0.965763 0 0 0.104501 0 1.02511 0 0 0.10669 0 1.025851 0 0 0.10108 0.102947 0 1.024708 0
88
+ H H40 1 0.05601293 0.68620387 0.28806396 1 0 0.094019 0 0.93312 0 0 0.108968 0 0.986966 0 0 0.111686 0 0.98525 0 0 0.108758 0.107015 0 0.988228 0
89
+ H H41 1 0.94400062 0.31379644 0.71194032 1 0 0.094002 0 0.933128 0 0 0.108965 0 0.98696 0 0 0.111655 0 0.98528 0 0 0.108767 0.107012 0 0.988221 0
90
+ H H42 1 0.24255628 0.68767627 0.46292067 1 0 0.108619 0 0.93632 0 0 0.121423 0 0.991931 0 0 0.123952 0 0.991461 0 0 0.108423 0.119447 0 0.992564 0
91
+ H H43 1 0.75745306 0.31232497 0.53708325 1 0 0.108666 0 0.936311 0 0 0.121424 0 0.991961 0 0 0.123983 0 0.99146 0 0 0.108393 0.119449 0 0.992592 0
92
+ H H44 1 0.33226834 0.58007089 0.58963948 1 0 0.110871 0 0.942182 0 0 0.121935 0 1.002524 0 0 0.124495 0 1.002098 0 0 0.108567 0.119984 0 1.003143 0
93
+ H H45 1 0.66773998 0.41993224 0.41036931 1 0 0.110711 0 0.942236 0 0 0.121835 0 1.002549 0 0 0.124391 0 1.002121 0 0 0.108519 0.119887 0 1.003166 0
94
+ H H46 1 0.30203082 0.38920794 0.63108921 1 0 0.089866 0 0.98524 0 0 0.100739 0 1.048177 0 0 0.101341 0 1.050422 0 0 0.102124 0.100221 0 1.046737 0
95
+ H H47 1 0.69797237 0.61079612 0.36891814 1 0 0.089734 0 0.985297 0 0 0.100668 0 1.04817 0 0 0.10127 0 1.050412 0 0 0.102086 0.100159 0 1.046719 0
96
+ H H48 1 0.15406446 0.17059611 0.58062278 1 0 0.108565 0 0.960458 0 0 0.116746 0 1.022994 0 0 0.120137 0 1.021818 0 0 0.103998 0.114252 0 1.024029 0
97
+ H H49 1 0.84593988 0.82940416 0.41937923 1 0 0.108604 0 0.960425 0 0 0.116783 0 1.022967 0 0 0.120165 0 1.021802 0 0 0.104004 0.114288 0 1.024004 0
98
+ H H50 1 0.91048563 0.08245349 0.42085379 1 0 0.073776 0 0.936291 0 0 0.084964 0 0.995689 0 0 0.087389 0 0.993848 0 0 0.113782 0.083126 0 0.997149 0
99
+ H H51 1 0.08952001 0.91754772 0.57914577 1 0 0.073808 0 0.936259 0 0 0.084981 0 0.995679 0 0 0.087401 0 0.993842 0 0 0.113788 0.083145 0 0.997134 0
100
+ C C52 1 0.42935890 0.15630172 0.31612291 1 0 0.662957 0 3.984499 0 0 0.623489 0 4.271882 0 0 0.658216 0 4.26302 0 0 0.174913 0.600136 0 4.276746 0
101
+ C C53 1 0.57063966 0.84370231 0.68387821 1 0 0.662937 0 3.984825 0 0 0.623452 0 4.272223 0 0 0.658201 0 4.263316 0 0 0.17489 0.600107 0 4.277079 0
102
+ C C54 1 0.44781858 0.25032828 0.43126593 1 0 -0.22135 0 3.679568 0 0 -0.233921 0 3.935097 0 0 -0.244046 0 3.9511 0 0 -0.098859 -0.22747 0 3.924417 0
103
+ C C55 1 0.55217680 0.74967477 0.56872996 1 0 -0.221526 0 3.679648 0 0 -0.23411 0 3.935189 0 0 -0.244237 0 3.95121 0 0 -0.098936 -0.227657 0 3.924511 0
104
+ C C56 1 0.47603238 0.23294805 0.53573688 1 0 -0.034175 0 3.70528 0 0 -0.061116 0 3.956555 0 0 -0.056884 0 3.971903 0 0 -0.070103 -0.063768 0 3.946198 0
105
+ C C57 1 0.52396179 0.76705217 0.46425628 1 0 -0.03414 0 3.705307 0 0 -0.061091 0 3.956589 0 0 -0.056864 0 3.971938 0 0 -0.07007 -0.063747 0 3.946232 0
106
+ C C58 1 0.50685770 0.32972346 0.65325894 1 0 0.06579 0 3.79052 0 0 0.079664 0 4.0195 0 0 0.080451 0 4.042247 0 0 -0.005712 0.079107 0 4.004109 0
107
+ C C59 1 0.49313937 0.67027489 0.34673623 1 0 0.065798 0 3.790586 0 0 0.079684 0 4.019652 0 0 0.080472 0 4.042409 0 0 -0.005684 0.079124 0 4.004262 0
108
+ C C60 1 0.55268792 0.45847839 0.67666549 1 0 -0.116065 0 3.735097 0 0 -0.134637 0 3.98353 0 0 -0.136986 0 4.002523 0 0 -0.090405 -0.133098 0 3.970698 0
109
+ C C61 1 0.44731376 0.54151998 0.32333199 1 0 -0.115962 0 3.734999 0 0 -0.134545 0 3.983431 0 0 -0.136895 0 4.002428 0 0 -0.090418 -0.133006 0 3.970601 0
110
+ C C62 1 0.57511873 0.55164854 0.78481764 1 0 -0.083144 0 3.777374 0 0 -0.09907 0 4.031693 0 0 -0.098978 0 4.047902 0 0 -0.097549 -0.099044 0 4.020788 0
111
+ C C63 1 0.42488808 0.44834890 0.21517971 1 0 -0.083171 0 3.777315 0 0 -0.099051 0 4.031644 0 0 -0.098966 0 4.047855 0 0 -0.09752 -0.099028 0 4.020744 0
112
+ C C64 1 0.56038492 0.51834829 0.87669151 1 0 -0.080733 0 3.801354 0 0 -0.094108 0 4.052166 0 0 -0.096194 0 4.07309 0 0 -0.100652 -0.092651 0 4.038026 0
113
+ C C65 1 0.43962454 0.48165105 0.12330802 1 0 -0.08068 0 3.801362 0 0 -0.094068 0 4.052143 0 0 -0.096157 0 4.073075 0 0 -0.100628 -0.09261 0 4.038009 0
114
+ C C66 1 0.52299577 0.39293413 0.85871374 1 0 -0.092314 0 3.782107 0 0 -0.11472 0 4.029169 0 0 -0.115425 0 4.049649 0 0 -0.094404 -0.114209 0 4.015378 0
115
+ C C67 1 0.47701041 0.60706614 0.14128731 1 0 -0.092339 0 3.782176 0 0 -0.114703 0 4.029271 0 0 -0.115417 0 4.049759 0 0 -0.094404 -0.114208 0 4.015484 0
116
+ C C68 1 0.49260877 0.29781485 0.74714903 1 0 -0.091715 0 3.696025 0 0 -0.072941 0 3.9248 0 0 -0.078954 0 3.944957 0 0 -0.010176 -0.069171 0 3.911366 0
117
+ C C69 1 0.50739120 0.70218164 0.25284815 1 0 -0.091683 0 3.696134 0 0 -0.073076 0 3.925137 0 0 -0.079093 0 3.945306 0 0 -0.01022 -0.069292 0 3.911692 0
118
+ C C70 1 0.44275069 0.16402016 0.73331634 1 0 0.677501 0 3.898362 0 0 0.627645 0 4.196438 0 0 0.661372 0 4.188125 0 0 0.217503 0.604816 0 4.201104 0
119
+ C C71 1 0.55724784 0.83597727 0.26668297 1 0 0.677537 0 3.898187 0 0 0.627758 0 4.196222 0 0 0.661497 0 4.187906 0 0 0.217557 0.604926 0 4.20089 0
120
+ C C72 1 0.30666797 0.14647131 0.93651686 1 0 0.15821 0 3.688992 0 0 0.128942 0 3.945452 0 0 0.1363 0 3.960858 0 0 0.068527 0.124235 0 3.93486 0
121
+ C C73 1 0.69332647 0.85352516 0.06348162 1 0 0.158123 0 3.68901 0 0 0.128883 0 3.945483 0 0 0.136232 0 3.960888 0 0 0.068546 0.124176 0 3.934888 0
122
+ C C74 1 0.20988295 0.17010850 0.85158014 1 0 -0.124792 0 3.748627 0 0 -0.138703 0 4.007008 0 0 -0.145686 0 4.029425 0 0 -0.086359 -0.13422 0 3.99193 0
123
+ C C75 1 0.79011282 0.82988892 0.14841982 1 0 -0.124698 0 3.748703 0 0 -0.138602 0 4.007039 0 0 -0.145591 0 4.02946 0 0 -0.086334 -0.134121 0 3.991962 0
124
+ C C76 1 0.07557154 0.09399722 0.80037941 1 0 -0.056962 0 3.713196 0 0 -0.081576 0 3.962441 0 0 -0.079469 0 3.980748 0 0 -0.065276 -0.082725 0 3.949954 0
125
+ C C77 1 0.92442343 0.90599831 0.19961821 1 0 -0.057042 0 3.71324 0 0 -0.0816 0 3.962533 0 0 -0.079489 0 3.980826 0 0 -0.06535 -0.082751 0 3.95005 0
126
+ C C78 1 0.03866361 0.99370008 0.83331560 1 0 0.029353 0 3.788783 0 0 0.043795 0 4.024222 0 0 0.041585 0 4.048248 0 0 -0.001662 0.045107 0 4.008034 0
127
+ C C79 1 0.96132979 0.00629827 0.16668148 1 0 0.029587 0 3.788562 0 0 0.043851 0 4.024245 0 0 0.041638 0 4.048271 0 0 -0.001579 0.045166 0 4.008053 0
128
+ C C80 1 0.90225936 0.90863720 0.78181353 1 0 -0.08882 0 3.721654 0 0 -0.114639 0 3.979866 0 0 -0.117628 0 4.002899 0 0 -0.080453 -0.112579 0 3.964253 0
129
+ C C81 1 0.09773179 0.09136020 0.21818255 1 0 -0.088895 0 3.721654 0 0 -0.114704 0 3.979916 0 0 -0.11768 0 4.00294 0 0 -0.080482 -0.112631 0 3.964311 0
130
+ C C82 1 0.87154023 0.81113375 0.81422653 1 0 -0.091618 0 3.718603 0 0 -0.116004 0 3.974501 0 0 -0.118634 0 3.997349 0 0 -0.083613 -0.114119 0 3.958993 0
131
+ C C83 1 0.12845276 0.18886366 0.18577017 1 0 -0.091622 0 3.718758 0 0 -0.116069 0 3.974633 0 0 -0.118698 0 3.997461 0 0 -0.083648 -0.114188 0 3.959118 0
132
+ C C84 1 0.97419484 0.79225090 0.90189005 1 0 0.028507 0 3.778338 0 0 0.04425 0 4.009801 0 0 0.041734 0 4.033695 0 0 -0.001809 0.045684 0 3.993794 0
133
+ C C85 1 0.02579736 0.20774462 0.09810587 1 0 0.028442 0 3.778376 0 0 0.044328 0 4.009658 0 0 0.041824 0 4.033547 0 0 -0.001739 0.045776 0 3.993635 0
134
+ C C86 1 0.94640339 0.69381398 0.93932083 1 0 -0.04667 0 3.696687 0 0 -0.070096 0 3.940644 0 0 -0.067465 0 3.959491 0 0 -0.066436 -0.071534 0 3.927671 0
135
+ C C87 1 0.05359209 0.30618060 0.06067435 1 0 -0.046572 0 3.6967 0 0 -0.070085 0 3.94067 0 0 -0.067464 0 3.95952 0 0 -0.066496 -0.07154 0 3.927686 0
136
+ C C88 1 0.05126003 0.68370985 0.02638887 1 0 -0.133996 0 3.764304 0 0 -0.146196 0 4.016665 0 0 -0.15332 0 4.038079 0 0 -0.090442 -0.141519 0 4.002174 0
137
+ C C89 1 0.94873481 0.31628756 0.97360765 1 0 -0.133984 0 3.764089 0 0 -0.146234 0 4.016446 0 0 -0.153348 0 4.037843 0 0 -0.090415 -0.141553 0 4.001953 0
138
+ C C90 1 0.18330698 0.77091952 0.07472939 1 0 0.157487 0 3.703082 0 0 0.128521 0 3.960369 0 0 0.136846 0 3.975136 0 0 0.062221 0.123123 0 3.95024 0
139
+ C C91 1 0.81668630 0.22908072 0.92527052 1 0 0.157491 0 3.70288 0 0 0.128586 0 3.960137 0 0 0.136912 0 3.974895 0 0 0.062243 0.123191 0 3.950008 0
140
+ C C92 1 0.11092377 0.87543042 0.95541388 1 0 0.148176 0 3.738696 0 0 0.142258 0 3.980639 0 0 0.147075 0 4.000397 0 0 0.127596 0.139044 0 3.967273 0
141
+ C C93 1 0.88906844 0.12456511 0.04458518 1 0 0.1482 0 3.738673 0 0 0.142241 0 3.980601 0 0 0.14705 0 4.000364 0 0 0.127602 0.139025 0 3.967231 0
142
+ C C94 1 0.14367268 0.97697781 0.91939788 1 0 0.149028 0 3.734143 0 0 0.142186 0 3.97623 0 0 0.146978 0 3.995406 0 0 0.128428 0.138997 0 3.96322 0
143
+ C C95 1 0.85631952 0.02301771 0.08059882 1 0 0.149008 0 3.734309 0 0 0.142222 0 3.976432 0 0 0.147007 0 3.995618 0 0 0.128394 0.139023 0 3.963428 0
144
+ C C96 1 0.78333716 0.41105485 0.15876326 1 0 0.126238 0 3.722262 0 0 0.101529 0 3.97646 0 0 0.107036 0 3.994292 0 0 0.052182 0.098013 0 3.96445 0
145
+ C C97 1 0.21666824 0.58895013 0.84123724 1 0 0.126313 0 3.72226 0 0 0.101605 0 3.976473 0 0 0.107115 0 3.994294 0 0 0.052243 0.09809 0 3.964461 0
146
+ C C98 1 0.86057662 0.53141888 0.17640201 1 0 -0.135345 0 3.788801 0 0 -0.148619 0 4.042218 0 0 -0.15546 0 4.066 0 0 -0.094207 -0.144013 0 4.025906 0
147
+ C C99 1 0.13943128 0.46858329 0.82360091 1 0 -0.135432 0 3.788497 0 0 -0.148736 0 4.041946 0 0 -0.155577 0 4.065712 0 0 -0.094254 -0.144135 0 4.025637 0
148
+ C C100 1 0.99171757 0.59263378 0.27028264 1 0 -0.064565 0 3.736389 0 0 -0.088689 0 3.985487 0 0 -0.087546 0 4.005149 0 0 -0.070857 -0.089092 0 3.971808 0
149
+ C C101 1 0.00829309 0.40736840 0.72972197 1 0 -0.064527 0 3.736214 0 0 -0.088636 0 3.985314 0 0 -0.087474 0 4.004987 0 0 -0.070892 -0.089036 0 3.971631 0
150
+ C C102 1 0.04462946 0.53332714 0.34505504 1 0 0.020112 0 3.796579 0 0 0.035672 0 4.028896 0 0 0.033345 0 4.054117 0 0 -0.005384 0.03714 0 4.011728 0
151
+ C C103 1 0.95537740 0.46667692 0.65495040 1 0 0.02024 0 3.796461 0 0 0.035743 0 4.028803 0 0 0.033413 0 4.054032 0 0 -0.005285 0.037214 0 4.011631 0
152
+ C C104 1 0.17997784 0.59279492 0.44334597 1 0 -0.091583 0 3.734432 0 0 -0.11535 0 3.989005 0 0 -0.118605 0 4.012291 0 0 -0.083386 -0.112852 0 3.973132 0
153
+ C C105 1 0.82003167 0.40721103 0.55666242 1 0 -0.091804 0 3.734548 0 0 -0.115519 0 3.98917 0 0 -0.118808 0 4.012461 0 0 -0.083398 -0.11302 0 3.973294 0
154
+ C C106 1 0.22975467 0.53319288 0.51336306 1 0 -0.093055 0 3.723675 0 0 -0.115655 0 3.977209 0 0 -0.118719 0 3.999875 0 0 -0.08286 -0.113488 0 3.961892 0
155
+ C C107 1 0.77024865 0.46680930 0.48664617 1 0 -0.092737 0 3.723659 0 0 -0.115385 0 3.977194 0 0 -0.118451 0 3.999873 0 0 -0.082862 -0.113224 0 3.961873 0
156
+ C C108 1 0.14766127 0.40955323 0.48984533 1 0 0.01987 0 3.791608 0 0 0.037583 0 4.021133 0 0 0.035146 0 4.04567 0 0 -0.003 0.039116 0 4.004501 0
157
+ C C109 1 0.85234273 0.59045271 0.51016514 1 0 0.019796 0 3.791388 0 0 0.037494 0 4.021044 0 0 0.035055 0 4.045576 0 0 -0.002918 0.039029 0 4.004412 0
158
+ C C110 1 0.19793408 0.34429065 0.55850006 1 0 -0.047958 0 3.702785 0 0 -0.071595 0 3.946808 0 0 -0.070499 0 3.96862 0 0 -0.067107 -0.071923 0 3.931762 0
159
+ C C111 1 0.80207054 0.65571246 0.44150673 1 0 -0.047814 0 3.702626 0 0 -0.071463 0 3.946609 0 0 -0.070364 0 3.968419 0 0 -0.067078 -0.071799 0 3.931557 0
160
+ C C112 1 0.11563324 0.22476265 0.53233219 1 0 -0.126935 0 3.755261 0 0 -0.138972 0 4.007809 0 0 -0.14587 0 4.029715 0 0 -0.088853 -0.134401 0 3.992853 0
161
+ C C113 1 0.88437178 0.77524140 0.46767263 1 0 -0.126979 0 3.755198 0 0 -0.139015 0 4.007749 0 0 -0.145908 0 4.029659 0 0 -0.088852 -0.134444 0 3.992797 0
162
+ C C114 1 0.98091412 0.17446367 0.44094935 1 0 0.122579 0 3.731315 0 0 0.094944 0 3.984739 0 0 0.100927 0 4.002542 0 0 0.049764 0.091158 0 3.972521 0
163
+ C C115 1 0.01909102 0.82553850 0.55905343 1 0 0.12249 0 3.731235 0 0 0.094864 0 3.984657 0 0 0.100847 0 4.002455 0 0 0.049722 0.091076 0 3.972442 0
164
+ C C116 1 0.01097021 0.34806925 0.39498444 1 0 0.133208 0 3.733562 0 0 0.123707 0 3.979925 0 0 0.127915 0 4.000513 0 0 0.119781 0.120877 0 3.966008 0
165
+ C C117 1 0.98903417 0.65193763 0.60502329 1 0 0.133322 0 3.733486 0 0 0.123693 0 3.980034 0 0 0.127908 0 4.000614 0 0 0.119792 0.120867 0 3.966113 0
166
+ C C118 1 0.95799434 0.41096697 0.31969174 1 0 0.125247 0 3.733564 0 0 0.121308 0 3.979312 0 0 0.125034 0 3.999885 0 0 0.119245 0.118873 0 3.965398 0
167
+ C C119 1 0.04201002 0.58903332 0.68031419 1 0 0.125108 0 3.733684 0 0 0.121271 0 3.979401 0 0 0.124988 0 3.999997 0 0 0.119239 0.118834 0 3.965489 0
168
+ N N120 1 0.27505850 0.05308660 0.96965019 1 0 -0.40305 0 3.236016 0 0 -0.35168 0 3.498274 0 0 -0.365039 0 3.51434 0 0 -0.351987 -0.342477 0 3.487136 0
169
+ N N121 1 0.72493567 0.94690704 0.03034665 1 0 -0.403171 0 3.23609 0 0 -0.351803 0 3.498336 0 0 -0.365144 0 3.514403 0 0 -0.352034 -0.342583 0 3.487183 0
170
+ N N122 1 0.21294288 0.86345751 0.03987613 1 0 -0.409878 0 3.229022 0 0 -0.361528 0 3.497543 0 0 -0.375976 0 3.514544 0 0 -0.357122 -0.351686 0 3.485872 0
171
+ N N123 1 0.78705080 0.13654368 0.96012495 1 0 -0.409965 0 3.229048 0 0 -0.361607 0 3.497535 0 0 -0.37604 0 3.514541 0 0 -0.3572 -0.351762 0 3.485853 0
172
+ N N124 1 0.82927546 0.35211231 0.22713934 1 0 -0.305229 0 3.092091 0 0 -0.263506 0 3.348727 0 0 -0.274294 0 3.363904 0 0 -0.293219 -0.256198 0 3.338511 0
173
+ N N125 1 0.17073232 0.64789174 0.77286483 1 0 -0.305185 0 3.092314 0 0 -0.263513 0 3.348977 0 0 -0.274299 0 3.364165 0 0 -0.293236 -0.256206 0 3.33876 0
174
+ N N126 1 0.92990995 0.23333155 0.37460434 1 0 -0.325266 0 3.165968 0 0 -0.275078 0 3.421393 0 0 -0.288129 0 3.437847 0 0 -0.299108 -0.266292 0 3.410247 0
175
+ N N127 1 0.07009520 0.76667063 0.62540236 1 0 -0.325239 0 3.165984 0 0 -0.275016 0 3.421443 0 0 -0.28805 0 3.437889 0 0 -0.299099 -0.266226 0 3.410297 0
176
+ O O128 1 0.43702543 0.19563593 0.23416889 1 0 -0.722773 0 1.970073 0 0 -0.671879 0 2.210048 0 0 -0.698136 0 2.201363 0 0 -0.392773 -0.653105 0 2.215107 0
177
+ O O129 1 0.56295950 0.80435768 0.76582097 1 0 -0.722789 0 1.970304 0 0 -0.671906 0 2.210295 0 0 -0.698139 0 2.201581 0 0 -0.392834 -0.65314 0 2.215351 0
178
+ O O130 1 0.41027371 0.04301855 0.29983397 1 0 -0.685915 0 1.92962 0 0 -0.641042 0 2.154855 0 0 -0.665514 0 2.146475 0 0 -0.376674 -0.623898 0 2.16003 0
179
+ O O131 1 0.58973804 0.95698835 0.70017463 1 0 -0.685786 0 1.929704 0 0 -0.640901 0 2.154936 0 0 -0.66535 0 2.146542 0 0 -0.376575 -0.623765 0 2.160106 0
180
+ O O132 1 0.33830175 0.08085719 0.63634629 1 0 -0.612236 0 1.89756 0 0 -0.564068 0 2.109058 0 0 -0.587381 0 2.098692 0 0 -0.314174 -0.547702 0 2.115774 0
181
+ O O133 1 0.66169664 0.91914211 0.36364957 1 0 -0.612215 0 1.897491 0 0 -0.564062 0 2.108967 0 0 -0.58736 0 2.098574 0 0 -0.314154 -0.547697 0 2.115687 0
182
+ O O134 1 0.51150777 0.14849818 0.82794011 1 0 -0.749105 0 2.08114 0 0 -0.693927 0 2.345764 0 0 -0.721075 0 2.336252 0 0 -0.40572 -0.674313 0 2.351368 0
183
+ O O135 1 0.48848668 0.85149829 0.17205838 1 0 -0.749173 0 2.081084 0 0 -0.694011 0 2.345665 0 0 -0.721177 0 2.336142 0 0 -0.405775 -0.674398 0 2.351297 0
184
+ O O136 1 0.66546777 0.11135226 0.29978254 1 0 -0.931001 0 1.937588 0 0 -0.871937 0 2.141162 0 0 -0.892693 0 2.10801 0 0 -0.659243 -0.856893 0 2.164116 0
185
+ O O137 1 0.33453102 0.88864798 0.70021371 1 0 -0.93104 0 1.937493 0 0 -0.871992 0 2.141085 0 0 -0.892744 0 2.107982 0 0 -0.659244 -0.856944 0 2.164046 0
186
+ O O138 1 0.58177829 0.12107483 0.06231389 1 0 -1.175015 0 1.780064 0 0 -1.112515 0 2.034427 0 0 -1.141333 0 2.007454 0 0 -0.802552 -1.090841 0 2.052466 0
187
+ O O139 1 0.41821774 0.87892541 0.93768380 1 0 -1.174999 0 1.78012 0 0 -1.112519 0 2.034452 0 0 -1.141276 0 2.007536 0 0 -0.802531 -1.090827 0 2.052507 0
qmof_database/relaxed_structures/qmof-4ae806b.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH30C30NO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.90684030
5
+ _cell_length_b 14.91339653
6
+ _cell_length_c 15.21328334
7
+ _cell_angle_alpha 90.09085404
8
+ _cell_angle_beta 89.43335342
9
+ _cell_angle_gamma 89.48175962
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH30C30NO7
12
+ _chemical_formula_sum 'Zn2 H60 C60 N2 O14'
13
+ _cell_volume 3154.92015263
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 0.40708667 0.50059775 0.50904371 1 1.262202 0 0.667746 0.810689 0 2.444138 0
35
+ Zn Zn1 1 0.60579448 0.49632333 0.51285894 1 1.268064 0 0.665179 0.80699 0 2.440628 0
36
+ H H2 1 0.38293881 0.42526899 0.24115551 1 0.058697 0 0.100139 0.103946 0 1.007703 0
37
+ H H3 1 0.61837356 0.74797371 0.37611270 1 0.095425 0 0.106347 0.12773 0 1.029568 0
38
+ H H4 1 0.93612688 0.63389704 0.55739019 1 0.095816 0 0.117152 0.122984 0 0.983052 0
39
+ H H5 1 0.07550071 0.43789541 0.38202028 1 0.051764 0 0.115741 0.122835 0 0.986782 0
40
+ H H6 1 0.94195078 0.35862866 0.46771925 1 0.08795 0 0.117082 0.124762 0 0.983465 0
41
+ H H7 1 0.07298575 0.55857871 0.64055685 1 0.102464 0 0.11629 0.12271 0 0.985139 0
42
+ H H8 1 0.75537590 0.62679096 0.55428747 1 0.139408 0 0.130983 0.109017 0 0.978067 0
43
+ H H9 1 0.25620550 0.44483352 0.38522479 1 0.109478 0 0.12899 0.102434 0 0.977522 0
44
+ H H10 1 0.76069774 0.36286812 0.47188421 1 0.153193 0 0.130782 0.108833 0 0.978121 0
45
+ H H11 1 0.25388961 0.55618372 0.63389056 1 0.123836 0 0.134056 0.112185 0 0.962524 0
46
+ H H12 1 0.75237757 0.56746682 0.17327259 1 0.016631 0 0.089248 0.043978 0 0.994504 0
47
+ H H13 1 0.59481532 0.59720961 0.78040298 1 0.074478 0 0.103355 0.112601 0 0.999604 0
48
+ H H14 1 0.71661587 0.51910938 0.27633774 1 0.069562 0 0.09411 0.063758 0 1.005049 0
49
+ H H15 1 0.78895668 0.71182705 0.25413461 1 0.044898 0 0.093861 0.088991 0 0.970614 0
50
+ H H16 1 0.76047859 0.65802924 0.35433033 1 0.042849 0 0.093306 0.092073 0 0.983863 0
51
+ H H17 1 0.89329613 0.54326224 0.32533025 1 0.029724 0 0.075108 0.094379 0 1.040543 0
52
+ H H18 1 0.94013523 0.65373486 0.32691393 1 0.030295 0 0.08502 0.112365 0 1.004326 0
53
+ H H19 1 0.92222984 0.59818504 0.22522686 1 -0.007003 0 0.083655 0.107814 0 1.003992 0
54
+ H H20 1 0.35362370 0.24664930 0.75453674 1 0.036266 0 0.105273 0.076718 0 0.969583 0
55
+ H H21 1 0.40997716 0.25974151 0.85870528 1 -0.00436 0 0.088739 0.042447 0 1.004277 0
56
+ H H22 1 0.50458981 0.30079490 0.67994060 1 0.069816 0 0.095381 0.105348 0 0.974803 0
57
+ H H23 1 0.55867181 0.31532755 0.78353286 1 0.018331 0 0.090862 0.08652 0 0.981242 0
58
+ H H24 1 0.66341273 0.67564562 0.07925574 1 0.073379 0 0.104054 0.10452 0 1.015274 0
59
+ H H25 1 0.53891157 0.14742529 0.81311209 1 0.021998 0 0.081769 0.102936 0 1.010033 0
60
+ H H26 1 0.61435360 0.17087937 0.72135302 1 0.013212 0 0.085404 0.110008 0 1.019325 0
61
+ H H27 1 0.49502156 0.13502267 0.70443524 1 0.024895 0 0.083216 0.106171 0 1.036331 0
62
+ H H28 1 0.41057395 0.93904520 0.65866307 1 0.032934 0 0.094959 0.050865 0 0.988495 0
63
+ H H29 1 0.29649085 0.90960656 0.61483800 1 0.01302 0 0.097369 0.059681 0 0.967405 0
64
+ H H30 1 0.35858876 0.10411602 0.64021189 1 0.038538 0 0.094734 0.088446 0 0.991521 0
65
+ H H31 1 0.24206327 0.06622515 0.61595080 1 0.030078 0 0.094184 0.089349 0 0.964472 0
66
+ H H32 1 0.23686645 0.98621662 0.76554326 1 0.018317 0 0.084642 0.10937 0 1.004686 0
67
+ H H33 1 0.25028161 0.10391704 0.77610490 1 0.03246 0 0.087135 0.113213 0 1.009697 0
68
+ H H34 1 0.35140528 0.03188154 0.78891061 1 0.013134 0 0.08461 0.108458 0 1.011304 0
69
+ H H35 1 0.30939102 0.35152227 0.94280232 1 0.049619 0 0.101605 0.102909 0 1.014906 0
70
+ H H36 1 0.58114578 0.00248567 0.60530149 1 0.030004 0 0.095382 0.055456 0 1.001017 0
71
+ H H37 1 0.68779334 0.06506580 0.62431102 1 0.021865 0 0.088865 0.043604 0 0.993144 0
72
+ H H38 1 0.67747462 0.86849969 0.56474639 1 0.061936 0 0.092044 0.091485 0 0.990333 0
73
+ H H39 1 0.78558336 0.92910027 0.57556328 1 0.013064 0 0.091312 0.085554 0 0.967116 0
74
+ H H40 1 0.75069585 0.95178064 0.73811153 1 -0.00216 0 0.08218 0.103585 0 1.010664 0
75
+ H H41 1 0.75352839 0.83592263 0.71115602 1 0.011246 0 0.084031 0.10908 0 1.007324 0
76
+ H H42 1 0.64161326 0.89169244 0.72741731 1 0.01364 0 0.083712 0.10811 0 1.006519 0
77
+ H H43 1 0.34697444 0.03327852 0.20176753 1 0.047297 0 0.101112 0.065293 0 0.968584 0
78
+ H H44 1 0.42836262 0.12377976 0.21599013 1 0.055671 0 0.098146 0.055993 0 0.98596 0
79
+ H H45 1 0.21442835 0.13324101 0.26688940 1 0.021936 0 0.093809 0.091368 0 0.967442 0
80
+ H H46 1 0.65594381 0.67015897 0.91646268 1 0.051145 0 0.099958 0.101193 0 0.996772 0
81
+ H H47 1 0.29450997 0.22466571 0.26003807 1 -0.008534 0 0.086262 0.075613 0 1.00017 0
82
+ H H48 1 0.31517222 0.19531013 0.09532058 1 0.012234 0 0.084802 0.110352 0 1.013661 0
83
+ H H49 1 0.19406160 0.22064602 0.12451478 1 0.031228 0 0.086256 0.113145 0 1.002954 0
84
+ H H50 1 0.22964684 0.10795309 0.10385863 1 0.018199 0 0.085832 0.110032 0 1.00393 0
85
+ H H51 1 0.63969225 0.98553641 0.20501850 1 0.041552 0 0.099812 0.067019 0 0.961749 0
86
+ H H52 1 0.51981899 0.97186722 0.24544456 1 0.008 0 0.095115 0.055178 0 1.02794 0
87
+ H H53 1 0.64653607 0.82155140 0.16706502 1 0.038023 0 0.088359 0.080327 0 0.990501 0
88
+ H H54 1 0.52706437 0.80872884 0.20387159 1 0.043735 0 0.093648 0.095101 0 0.968119 0
89
+ H H55 1 0.47000359 0.91831553 0.08708359 1 -0.001095 0 0.080518 0.102173 0 1.01408 0
90
+ H H56 1 0.53279601 0.82582209 0.03958960 1 0.038443 0 0.084016 0.113363 0 1.016576 0
91
+ H H57 1 0.31113207 0.36290456 0.10512799 1 0.050418 0 0.096962 0.097321 0 1.019298 0
92
+ H H58 1 0.59064724 0.93094769 0.05003342 1 0.00969 0 0.080045 0.100759 0 1.011387 0
93
+ H H59 1 0.39633366 0.80210792 0.56829757 1 0.058987 0 0.101225 0.117214 0 1.032135 0
94
+ H H60 1 0.64945398 0.20605708 0.51792433 1 0.065391 0 0.10504 0.124952 0 1.006285 0
95
+ H H61 1 0.38777817 0.23728896 0.37239406 1 0.076408 0 0.101698 0.118667 0 1.028215 0
96
+ C C62 1 0.51251715 0.67168398 0.50636202 1 1.564131 0 0.212002 0.597559 0 4.157586 0
97
+ C C63 1 0.59261976 0.17683194 0.47869036 1 -0.003813 0 -0.105727 -0.230559 0 3.994208 0
98
+ C C64 1 0.44568862 0.19413805 0.39556137 1 -0.011641 0 -0.10542 -0.231712 0 3.977977 0
99
+ C C65 1 0.56939738 0.79509624 0.40844203 1 0.004561 0 -0.105187 -0.235878 0 3.971177 0
100
+ C C66 1 0.50890705 0.76701489 0.47667214 1 -0.025865 0 -0.020029 0.014611 0 4.024096 0
101
+ C C67 1 0.51743725 0.23096356 0.44814437 1 -0.049819 0 -0.022467 0.002324 0 4.01745 0
102
+ C C68 1 0.50526311 0.94697857 0.42294386 1 0.035617 0 -0.022087 -0.114726 0 3.984874 0
103
+ C C69 1 0.51586002 0.04553237 0.41546317 1 0.038517 0 -0.014429 -0.090586 0 3.978798 0
104
+ C C70 1 0.90024967 0.57212613 0.53884837 1 -0.090264 0 -0.07338 -0.17315 0 3.943992 0
105
+ C C71 1 0.11212723 0.46436874 0.43934025 1 0.065514 0 -0.075878 -0.176895 0 3.946988 0
106
+ C C72 1 0.90350915 0.41954443 0.48735863 1 -0.002307 0 -0.076499 -0.181443 0 3.954163 0
107
+ C C73 1 0.51196337 0.32704272 0.47641185 1 1.586581 0 0.212342 0.591152 0 4.169379 0
108
+ C C74 1 0.11073168 0.53302187 0.58250231 1 -0.034927 0 -0.075252 -0.175963 0 3.94527 0
109
+ C C75 1 0.80052027 0.56894293 0.53754126 1 0.53039 0 0.066439 0.111409 0 3.906781 0
110
+ C C76 1 0.21188984 0.46800645 0.44038690 1 0.483494 0 0.065935 0.113797 0 3.916109 0
111
+ C C77 1 0.80357277 0.42103707 0.48942069 1 0.458203 0 0.065487 0.110253 0 3.910676 0
112
+ C C78 1 0.21059850 0.53236252 0.57942222 1 0.487443 0 0.068693 0.117424 0 3.904186 0
113
+ C C79 1 0.95366518 0.49631001 0.51283961 1 -0.021222 0 0.01694 0.10488 0 4.002437 0
114
+ C C80 1 0.05964311 0.49779822 0.51156367 1 -0.010489 0 0.016575 0.10601 0 4.000172 0
115
+ C C81 1 0.49467836 0.48907874 0.68070825 1 1.575676 0 0.21623 0.610831 0 4.16704 0
116
+ C C82 1 0.50453748 0.51487190 0.34010735 1 1.584005 0 0.21772 0.618265 0 4.159855 0
117
+ C C83 1 0.43191203 0.46472511 0.20058456 1 0.063697 0 -0.089243 -0.146496 0 3.977896 0
118
+ C C84 1 0.61109851 0.62616063 0.95653572 1 -0.05197 0 -0.093851 -0.135513 0 4.028843 0
119
+ C C85 1 0.54752722 0.55625993 0.82105727 1 -0.00798 0 -0.08698 -0.138595 0 3.970578 0
120
+ C C86 1 0.50070548 0.51734048 0.24184070 1 -0.035533 0 -0.020058 -0.112266 0 3.99875 0
121
+ C C87 1 0.48861163 0.49419322 0.77913948 1 0.05423 0 -0.023326 -0.128623 0 3.984792 0
122
+ C C88 1 0.56355650 0.57011461 0.19170150 1 0.494585 0 0.087767 0.180276 0 4.013625 0
123
+ C C89 1 0.42773948 0.43897600 0.82969219 1 0.479455 0 0.088791 0.1915 0 3.995467 0
124
+ C C90 1 0.55678978 0.57193072 0.09922663 1 0.009113 0 -0.015579 -0.023505 0 4.032269 0
125
+ C C91 1 0.42435832 0.44743462 0.92225333 1 0.011096 0 -0.018805 -0.030831 0 4.029449 0
126
+ C C92 1 0.48979037 0.51406469 0.05742400 1 -0.035965 0 0.000859 0.012518 0 3.928996 0
127
+ C C93 1 0.48708233 0.50932815 0.96413170 1 -0.006741 0 0.00137 0.016175 0 3.932149 0
128
+ C C94 1 0.42673836 0.45974033 0.10889778 1 -0.043688 0 -0.015956 0.067794 0 4.073259 0
129
+ C C95 1 0.36075893 0.40219311 0.06504973 1 0.04863 0 -0.097806 -0.140552 0 4.034884 0
130
+ C C96 1 0.54885892 0.56490435 0.91261638 1 -0.040411 0 -0.017188 0.060263 0 4.075492 0
131
+ C C97 1 0.61563597 0.62923285 0.04614464 1 -0.030802 0 -0.096345 -0.127439 0 4.038958 0
132
+ C C98 1 0.36006969 0.39541345 0.97550342 1 -0.111146 0 -0.099637 -0.131281 0 4.047884 0
133
+ C C99 1 0.72399997 0.58253169 0.23989696 1 0.402523 0 -0.071102 0.036438 0 3.891636 0
134
+ C C100 1 0.78958310 0.64646323 0.28770183 1 -0.023375 0 -0.167361 -0.129465 0 3.970923 0
135
+ C C101 1 0.89193676 0.60850505 0.29161642 1 -0.065149 0 -0.245679 -0.349213 0 3.992413 0
136
+ C C102 1 0.40789298 0.28495807 0.79038633 1 0.456143 0 -0.065156 0.040405 0 3.891013 0
137
+ C C103 1 0.50668166 0.27440092 0.74737225 1 -0.034513 0 -0.173859 -0.142398 0 3.960953 0
138
+ C C104 1 0.54034191 0.17653283 0.74667954 1 -0.06196 0 -0.243144 -0.34671 0 3.980204 0
139
+ C C105 1 0.35094228 0.96300722 0.61693285 1 0.448929 0 -0.06414 0.039918 0 3.91451 0
140
+ C C106 1 0.44309511 0.91630118 0.49045149 1 0.443792 0 0.082291 0.2239 0 4.056235 0
141
+ C C107 1 0.30746693 0.04957098 0.65295319 1 -0.010958 0 -0.167132 -0.135563 0 3.987897 0
142
+ C C108 1 0.28516442 0.04246668 0.75121308 1 -0.061156 0 -0.243453 -0.356642 0 3.997778 0
143
+ C C109 1 0.65742716 0.00922947 0.58583665 1 0.43357 0 -0.066124 0.046606 0 3.899538 0
144
+ C C110 1 0.71204643 0.92234037 0.60222212 1 -0.023958 0 -0.169032 -0.131671 0 3.977249 0
145
+ C C111 1 0.71462723 0.89927758 0.70003584 1 -0.023478 0 -0.24378 -0.349281 0 3.996685 0
146
+ C C112 1 0.36100478 0.09403666 0.24086570 1 0.397282 0 -0.064565 0.040613 0 3.897699 0
147
+ C C113 1 0.27690331 0.15947346 0.23050195 1 0.016975 0 -0.170204 -0.138887 0 3.982035 0
148
+ C C114 1 0.25262100 0.17161507 0.13328172 1 -0.054527 0 -0.243424 -0.354287 0 3.985053 0
149
+ C C115 1 0.58916284 0.93713542 0.23392228 1 0.446467 0 -0.068234 0.033365 0 3.898689 0
150
+ C C116 1 0.57683335 0.85670511 0.17322910 1 -0.032392 0 -0.172205 -0.138505 0 3.978607 0
151
+ C C117 1 0.59127330 0.08500520 0.46249861 1 0.517281 0 0.080679 0.219414 0 4.062649 0
152
+ C C118 1 0.54059852 0.88450430 0.08263042 1 -0.053631 0 -0.245263 -0.347534 0 3.989059 0
153
+ C C119 1 0.44595418 0.10216908 0.37787427 1 0.512798 0 0.082166 0.220745 0 4.060433 0
154
+ C C120 1 0.56623052 0.88439283 0.38099307 1 0.487061 0 0.084637 0.23135 0 4.062961 0
155
+ C C121 1 0.44375155 0.82672720 0.51659789 1 0.024064 0 -0.117449 -0.264409 0 4.020158 0
156
+ N N122 1 0.75333579 0.49458627 0.51370299 1 -1.214108 0 -0.315774 -0.19028 0 3.506223 0
157
+ N N123 1 0.25990635 0.50086251 0.50933453 1 -1.215059 0 -0.314395 -0.187698 0 3.510714 0
158
+ O O124 1 0.43557773 0.63640716 0.53542638 1 -1.178349 0 -0.327426 -0.555661 0 2.272342 0
159
+ O O125 1 0.37076236 0.37606634 0.78984203 1 -1.066435 0 -0.209897 -0.241689 0 2.514337 0
160
+ O O126 1 0.38755996 0.98113817 0.53056250 1 -1.07927 0 -0.18411 -0.20704 0 2.568995 0
161
+ O O127 1 0.66359418 0.02973654 0.49344899 1 -1.078868 0 -0.207711 -0.243137 0 2.512481 0
162
+ O O128 1 0.37508174 0.06180966 0.32925775 1 -1.073227 0 -0.205605 -0.239877 0 2.508055 0
163
+ O O129 1 0.63052559 0.91157316 0.31698393 1 -1.073523 0 -0.208931 -0.240154 0 2.48961 0
164
+ O O130 1 0.58789106 0.36048602 0.50947214 1 -1.184586 0 -0.322936 -0.558858 0 2.339594 0
165
+ O O131 1 0.43205204 0.36821428 0.46768298 1 -1.172835 0 -0.319095 -0.550668 0 2.303551 0
166
+ O O132 1 0.59405578 0.63184515 0.49906542 1 -1.169017 0 -0.320899 -0.556616 0 2.347463 0
167
+ O O133 1 0.41739217 0.47467618 0.63896672 1 -1.158817 0 -0.314762 -0.545141 0 2.359802 0
168
+ O O134 1 0.58338663 0.49288212 0.37563679 1 -1.162149 0 -0.307351 -0.539798 0 2.309044 0
169
+ O O135 1 0.42525911 0.53237408 0.37952438 1 -1.166665 0 -0.318679 -0.545665 0 2.310412 0
170
+ O O136 1 0.57725486 0.50187628 0.64633835 1 -1.166224 0 -0.319442 -0.550566 0 2.302561 0
171
+ O O137 1 0.62973837 0.62385924 0.23269729 1 -1.082708 0 -0.199701 -0.236338 0 2.520448 0
qmof_database/relaxed_structures/qmof-4b0e2c0.cif ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgH20C20S2(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.46528101
5
+ _cell_length_b 10.42943556
6
+ _cell_length_c 11.55457401
7
+ _cell_angle_alpha 72.48509212
8
+ _cell_angle_beta 75.17034152
9
+ _cell_angle_gamma 80.42174802
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgH20C20S2(NO)6
12
+ _chemical_formula_sum 'Hg1 H20 C20 S2 N6 O6'
13
+ _cell_volume 604.29434057
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
+ Hg Hg0 1 0.00000528 0.99999754 0.99997723 1 0 1.003025 0 1.785442 0 0 0.83482 0 2.233511 0 0 0.886061 0 2.194454 0 0 0.75122 0.798519 0 2.260599 0
49
+ H H1 1 0.54941680 0.28560537 0.61975498 1 0 0.327847 0 0.891668 0 0 0.320666 0 0.942687 0 0 0.326885 0 0.937709 0 0 0.30279 0.316165 0 0.946307 0
50
+ H H2 1 0.45064295 0.71435865 0.38022014 1 0 0.328015 0 0.891609 0 0 0.320778 0 0.942729 0 0 0.326998 0 0.937751 0 0 0.302838 0.316273 0 0.946352 0
51
+ H H3 1 0.34572979 0.41008037 0.55474011 1 0 0.303836 0 0.897879 0 0 0.296685 0 0.95154 0 0 0.302379 0 0.947398 0 0 0.301114 0.292589 0 0.954554 0
52
+ H H4 1 0.65434398 0.58989627 0.44525587 1 0 0.303697 0 0.898088 0 0 0.296686 0 0.951502 0 0 0.30238 0 0.947364 0 0 0.301175 0.292601 0 0.954504 0
53
+ H H5 1 0.14994422 0.26634659 0.03332145 1 0 0.151966 0 0.976427 0 0 0.157002 0 1.044116 0 0 0.161074 0 1.042289 0 0 0.106809 0.154032 0 1.045714 0
54
+ H H6 1 0.84999489 0.73364897 0.96668490 1 0 0.152125 0 0.976351 0 0 0.157119 0 1.044033 0 0 0.161189 0 1.042207 0 0 0.106942 0.154153 0 1.045626 0
55
+ H H7 1 0.25696844 0.62534698 0.85868443 1 0 0.129769 0 0.940421 0 0 0.148371 0 1.00329 0 0 0.149578 0 1.004543 0 0 0.096861 0.147546 0 1.002425 0
56
+ H H8 1 0.74294125 0.37467105 0.14136638 1 0 0.129867 0 0.940385 0 0 0.148423 0 1.003306 0 0 0.149633 0 1.004557 0 0 0.096825 0.147597 0 1.002447 0
57
+ H H9 1 0.26030721 0.55477243 0.73679521 1 0 0.127517 0 0.9449 0 0 0.147904 0 1.002886 0 0 0.149871 0 1.002596 0 0 0.098249 0.146486 0 1.003168 0
58
+ H H10 1 0.73966838 0.44523950 0.26325323 1 0 0.127505 0 0.944442 0 0 0.147782 0 1.002654 0 0 0.14975 0 1.002363 0 0 0.098209 0.146367 0 1.002937 0
59
+ H H11 1 0.02208773 0.51563481 0.87645954 1 0 0.137366 0 0.951209 0 0 0.155308 0 1.012714 0 0 0.156961 0 1.012751 0 0 0.101508 0.154153 0 1.012659 0
60
+ H H12 1 0.97786862 0.48438009 0.12355365 1 0 0.137222 0 0.951203 0 0 0.155188 0 1.012684 0 0 0.156842 0 1.012722 0 0 0.101475 0.154034 0 1.012625 0
61
+ H H13 1 0.13401845 0.24806438 0.26112241 1 0 0.09855 0 0.966807 0 0 0.110311 0 1.028679 0 0 0.112521 0 1.027684 0 0 0.104679 0.108781 0 1.029178 0
62
+ H H14 1 0.86593489 0.75189296 0.73891576 1 0 0.098578 0 0.967012 0 0 0.110356 0 1.028851 0 0 0.112576 0 1.02782 0 0 0.104713 0.108827 0 1.029348 0
63
+ H H15 1 0.14434434 0.38173547 0.40383549 1 0 0.103491 0 0.942374 0 0 0.1132 0 1.001989 0 0 0.117638 0 0.999339 0 0 0.101995 0.10994 0 1.004335 0
64
+ H H16 1 0.85570746 0.61824219 0.59616931 1 0 0.10368 0 0.942056 0 0 0.113291 0 1.001776 0 0 0.117731 0 0.999127 0 0 0.102043 0.110027 0 1.004129 0
65
+ H H17 1 0.81830628 0.13311415 0.49807199 1 0 0.106929 0 0.939668 0 0 0.120208 0 0.99374 0 0 0.123024 0 0.993778 0 0 0.104528 0.118304 0 0.993636 0
66
+ H H18 1 0.18169566 0.86685117 0.50192925 1 0 0.106765 0 0.93971 0 0 0.120126 0 0.993725 0 0 0.122946 0 0.993756 0 0 0.104447 0.11822 0 0.993634 0
67
+ H H19 1 0.81086287 0.00221769 0.35188015 1 0 0.110647 0 0.942334 0 0 0.121509 0 1.000292 0 0 0.124731 0 0.997942 0 0 0.10666 0.119187 0 1.002028 0
68
+ H H20 1 0.18908693 0.99771150 0.64815452 1 0 0.110591 0 0.942414 0 0 0.121487 0 1.000309 0 0 0.124711 0 0.99795 0 0 0.106652 0.119165 0 1.002038 0
69
+ C C21 1 0.57821487 0.22424623 0.98785434 1 0 0.37945 0 3.924471 0 0 0.345027 0 4.20833 0 0 0.3654 0 4.221725 0 0 0.181851 0.331619 0 4.198787 0
70
+ C C22 1 0.42174465 0.77574230 0.01214126 1 0 0.379391 0 3.924313 0 0 0.3449 0 4.208177 0 0 0.365265 0 4.221573 0 0 0.181821 0.33149 0 4.198634 0
71
+ C C23 1 0.33507980 0.29793455 0.98281375 1 0 -0.374682 0 3.714494 0 0 -0.401179 0 3.976629 0 0 -0.415104 0 3.992913 0 0 -0.134014 -0.392069 0 3.965646 0
72
+ C C24 1 0.66488505 0.70208178 0.01717139 1 0 -0.374582 0 3.714357 0 0 -0.401031 0 3.976548 0 0 -0.414957 0 3.992857 0 0 -0.134152 -0.391916 0 3.965559 0
73
+ C C25 1 0.38628335 0.41521650 0.89225838 1 0 0.347442 0 3.694642 0 0 0.338009 0 3.960003 0 0 0.355318 0 3.971257 0 0 0.092373 0.326658 0 3.952059 0
74
+ C C26 1 0.61368307 0.58482562 0.10778478 1 0 0.346974 0 3.694372 0 0 0.337551 0 3.959732 0 0 0.354839 0 3.971008 0 0 0.09233 0.326175 0 3.951819 0
75
+ C C27 1 0.22183244 0.53441803 0.83834031 1 0 -0.374657 0 3.701919 0 0 -0.450488 0 3.932943 0 0 -0.454993 0 3.939402 0 0 -0.235909 -0.447202 0 3.928245 0
76
+ C C28 1 0.77809495 0.46558723 0.16169094 1 0 -0.374409 0 3.701318 0 0 -0.45019 0 3.932377 0 0 -0.45469 0 3.938843 0 0 -0.235766 -0.446886 0 3.927677 0
77
+ C C29 1 0.47440219 0.11906429 0.29614612 1 0 -0.184767 0 3.810505 0 0 -0.159347 0 4.067238 0 0 -0.170867 0 4.091005 0 0 -0.045968 -0.152091 0 4.051162 0
78
+ C C30 1 0.52572743 0.88095124 0.70382497 1 0 -0.18499 0 3.811343 0 0 -0.159355 0 4.067858 0 0 -0.17088 0 4.091662 0 0 -0.045898 -0.152194 0 4.051898 0
79
+ C C31 1 0.28666995 0.22565420 0.31090501 1 0 -0.038485 0 3.789383 0 0 -0.067062 0 4.043868 0 0 -0.061702 0 4.06289 0 0 -0.085276 -0.070142 0 4.030658 0
80
+ C C32 1 0.71335441 0.77433880 0.68909975 1 0 -0.038463 0 3.789352 0 0 -0.067127 0 4.043786 0 0 -0.061762 0 4.062804 0 0 -0.085312 -0.070187 0 4.030599 0
81
+ C C33 1 0.29158537 0.29920100 0.39222804 1 0 -0.195124 0 3.7237 0 0 -0.21302 0 3.979935 0 0 -0.221169 0 3.998169 0 0 -0.105574 -0.207993 0 3.968064 0
82
+ C C34 1 0.70848441 0.70081682 0.60772056 1 0 -0.195377 0 3.722833 0 0 -0.213239 0 3.979133 0 0 -0.221393 0 3.997353 0 0 -0.105719 -0.208217 0 3.967269 0
83
+ C C35 1 0.48290280 0.26683588 0.46110933 1 0 0.325138 0 3.843611 0 0 0.319862 0 4.096247 0 0 0.333044 0 4.114706 0 0 0.102786 0.310989 0 4.083437 0
84
+ C C36 1 0.51716394 0.73318859 0.53884669 1 0 0.32513 0 3.84312 0 0 0.319945 0 4.095661 0 0 0.333137 0 4.114108 0 0 0.102847 0.311069 0 4.082855 0
85
+ C C37 1 0.66998383 0.15880829 0.44504519 1 0 -0.189524 0 3.714027 0 0 -0.205187 0 3.967433 0 0 -0.214362 0 3.988978 0 0 -0.101738 -0.198896 0 3.952626 0
86
+ C C38 1 0.33010078 0.84124187 0.55491092 1 0 -0.189762 0 3.713559 0 0 -0.205542 0 3.967021 0 0 -0.214719 0 3.98856 0 0 -0.101892 -0.199256 0 3.952218 0
87
+ C C39 1 0.66695355 0.08578912 0.36331925 1 0 -0.025525 0 3.770448 0 0 -0.052171 0 4.022163 0 0 -0.047465 0 4.041276 0 0 -0.080172 -0.05501 0 4.009144 0
88
+ C C40 1 0.33310831 0.91421005 0.63668390 1 0 -0.025186 0 3.770144 0 0 -0.051906 0 4.021774 0 0 -0.047202 0 4.04088 0 0 -0.080145 -0.054716 0 4.00878 0
89
+ S S41 1 0.46590922 0.02575507 0.19395672 1 0 1.226465 0 5.440858 0 0 1.133373 0 5.941691 0 0 1.179585 0 5.927667 0 0 0.544895 1.101605 0 5.950265 0
90
+ S S42 1 0.53408346 0.97423203 0.80604729 1 0 1.226771 0 5.441901 0 0 1.133587 0 5.942647 0 0 1.179791 0 5.928621 0 0 0.545039 1.101848 0 5.951233 0
91
+ N N43 1 0.76495313 0.29261503 0.90762689 1 0 -0.302208 0 2.675975 0 0 -0.292811 0 2.961361 0 0 -0.301373 0 2.966913 0 0 -0.256347 -0.287245 0 2.957785 0
92
+ N N44 1 0.23498752 0.70740097 0.09237369 1 0 -0.302175 0 2.675782 0 0 -0.29279 0 2.961187 0 0 -0.301356 0 2.966736 0 0 -0.256367 -0.287225 0 2.957617 0
93
+ N N45 1 0.64271357 0.09491075 0.05758243 1 0 -0.649817 0 3.198352 0 0 -0.555615 0 3.502397 0 0 -0.588595 0 3.509484 0 0 -0.397767 -0.532789 0 3.496674 0
94
+ N N46 1 0.35721779 0.90506735 0.94237931 1 0 -0.649837 0 3.198594 0 0 -0.555486 0 3.502545 0 0 -0.58847 0 3.509667 0 0 -0.397801 -0.532664 0 3.496822 0
95
+ N N47 1 0.49711726 0.34146405 0.53937142 1 0 -0.659662 0 3.081083 0 0 -0.63419 0 3.303285 0 0 -0.652537 0 3.301886 0 0 -0.592801 -0.620943 0 3.303871 0
96
+ N N48 1 0.50300688 0.65854375 0.46058812 1 0 -0.659534 0 3.081142 0 0 -0.634159 0 3.303253 0 0 -0.65252 0 3.301866 0 0 -0.592798 -0.620889 0 3.303815 0
97
+ O O49 1 0.64192504 0.41458247 0.84510752 1 0 -0.151294 0 2.297221 0 0 -0.082103 0 2.52776 0 0 -0.097872 0 2.532807 0 0 -0.055566 -0.071604 0 2.524402 0
98
+ O O50 1 0.35801240 0.58544923 0.15492440 1 0 -0.151133 0 2.297055 0 0 -0.081898 0 2.527554 0 0 -0.09764 0 2.532594 0 0 -0.055434 -0.071398 0 2.524212 0
99
+ O O51 1 0.59247382 0.89141833 0.23257946 1 0 -0.603247 0 1.958566 0 0 -0.558862 0 2.204858 0 0 -0.57896 0 2.192825 0 0 -0.315401 -0.544949 0 2.212713 0
100
+ O O52 1 0.40753732 0.10859205 0.76741039 1 0 -0.603334 0 1.95804 0 0 -0.559021 0 2.204375 0 0 -0.579117 0 2.192338 0 0 -0.315467 -0.545112 0 2.212225 0
101
+ O O53 1 0.20261077 0.04022143 0.18288342 1 0 -0.628997 0 2.012118 0 0 -0.572822 0 2.277519 0 0 -0.596052 0 2.264541 0 0 -0.316157 -0.556381 0 2.28575 0
102
+ O O54 1 0.79732072 0.95977992 0.81712406 1 0 -0.628985 0 2.013169 0 0 -0.572878 0 2.278717 0 0 -0.596102 0 2.26574 0 0 -0.316232 -0.556445 0 2.286943 0
qmof_database/relaxed_structures/qmof-4d3ba60.cif ADDED
@@ -0,0 +1,243 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH17C12Br(NO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.78697882
5
+ _cell_length_b 15.76180701
6
+ _cell_length_c 15.76247019
7
+ _cell_angle_alpha 119.99727774
8
+ _cell_angle_beta 90.00002633
9
+ _cell_angle_gamma 90.00006293
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH17C12Br(NO)2
12
+ _chemical_formula_sum 'Zn6 H102 C72 Br6 N12 O12'
13
+ _cell_volume 3181.64908975
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 0.48167553 0.35970393 0.75343485 1 1.152564 0 0.590751 0.693804 0 2.429083 0
35
+ Zn Zn1 1 0.31517851 0.75332205 0.39371405 1 1.15092 0 0.590993 0.693785 0 2.4278 0
36
+ Zn Zn2 1 0.14859802 0.39369308 0.64025984 1 1.152956 0 0.590973 0.69387 0 2.428381 0
37
+ Zn Zn3 1 0.98167629 0.64029665 0.24656452 1 1.152548 0 0.590743 0.693785 0 2.429125 0
38
+ Zn Zn4 1 0.81517898 0.24667852 0.60628612 1 1.150934 0 0.590987 0.693769 0 2.427813 0
39
+ Zn Zn5 1 0.64859744 0.60630649 0.35974085 1 1.15297 0 0.59098 0.69391 0 2.428336 0
40
+ H H6 1 0.44180189 0.38559329 0.51905012 1 0.051755 0 0.107414 0.0759 0 0.987718 0
41
+ H H7 1 0.27479210 0.51902332 0.13354796 1 0.071267 0 0.107444 0.076074 0 0.987759 0
42
+ H H8 1 0.10838478 0.13350282 0.61443237 1 0.011421 0 0.107597 0.076561 0 0.987355 0
43
+ H H9 1 0.94179868 0.61440496 0.48094767 1 0.051713 0 0.107409 0.0759 0 0.987689 0
44
+ H H10 1 0.77479230 0.48097682 0.86645252 1 0.071267 0 0.107455 0.076056 0 0.987723 0
45
+ H H11 1 0.60838519 0.86649631 0.38556863 1 0.011427 0 0.107592 0.076554 0 0.987361 0
46
+ H H12 1 0.40149266 0.20773796 0.44987852 1 0.033799 0 0.093008 0.094968 0 0.982558 0
47
+ H H13 1 0.23451341 0.44982633 0.24212257 1 0.020887 0 0.092749 0.094563 0 0.982389 0
48
+ H H14 1 0.06801423 0.24228903 0.79219658 1 0.027992 0 0.092848 0.094759 0 0.982226 0
49
+ H H15 1 0.90149239 0.79226076 0.55012122 1 0.033765 0 0.093029 0.095008 0 0.982554 0
50
+ H H16 1 0.73451296 0.55017512 0.75787776 1 0.021184 0 0.092761 0.094566 0 0.982352 0
51
+ H H17 1 0.56801375 0.75771140 0.20780427 1 0.028005 0 0.092836 0.094736 0 0.982193 0
52
+ H H18 1 0.46061767 0.20779705 0.54792874 1 0.03284 0 0.084155 0.081742 0 1.045465 0
53
+ H H19 1 0.29347685 0.54792941 0.34024122 1 0.029299 0 0.084051 0.081718 0 1.045548 0
54
+ H H20 1 0.12715213 0.34026689 0.79211680 1 0.08194 0 0.084017 0.081707 0 1.045243 0
55
+ H H21 1 0.96061736 0.79220313 0.45207097 1 0.032835 0 0.084164 0.081727 0 1.045469 0
56
+ H H22 1 0.79347691 0.45207176 0.65975956 1 0.029316 0 0.084028 0.081664 0 1.045588 0
57
+ H H23 1 0.62715221 0.65973301 0.20788350 1 0.081935 0 0.084023 0.081721 0 1.045199 0
58
+ H H24 1 0.60500959 0.24894966 0.48767740 1 0.017532 0 0.084759 0.052251 0 0.999809 0
59
+ H H25 1 0.43804858 0.48786493 0.23932468 1 0.02661 0 0.084782 0.052185 0 1.000479 0
60
+ H H26 1 0.27159468 0.23908854 0.75143465 1 0.027247 0 0.084635 0.051805 0 0.999873 0
61
+ H H27 1 0.10500849 0.75104730 0.51232070 1 0.017498 0 0.084731 0.052261 0 0.999854 0
62
+ H H28 1 0.93804809 0.51213549 0.76067600 1 0.026615 0 0.084777 0.052179 0 1.000484 0
63
+ H H29 1 0.77159490 0.76091287 0.24856710 1 0.027439 0 0.084672 0.051893 0 0.999841 0
64
+ H H30 1 0.57061063 0.52785825 0.74257891 1 0.101046 0 0.114816 0.108662 0 0.981243 0
65
+ H H31 1 0.40358124 0.74259684 0.21466532 1 0.080301 0 0.114754 0.108603 0 0.980488 0
66
+ H H32 1 0.23746119 0.21468549 0.47212798 1 0.094782 0 0.114861 0.109345 0 0.981014 0
67
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+ N N197 1 0.77122265 0.10977342 0.57528492 1 -1.264537 0 -0.32673 -0.208535 0 3.539512 0
232
+ O O198 1 0.34709156 0.35876064 0.69128762 1 -1.179643 0 -0.315059 -0.544994 0 2.310171 0
233
+ O O199 1 0.18036728 0.69133691 0.33280317 1 -1.18264 0 -0.315058 -0.545777 0 2.309839 0
234
+ O O200 1 0.01388419 0.33275828 0.64138642 1 -1.178557 0 -0.315274 -0.545707 0 2.310541 0
235
+ O O201 1 0.84709235 0.64124246 0.30871139 1 -1.179729 0 -0.315135 -0.545079 0 2.310247 0
236
+ O O202 1 0.68036718 0.30866398 0.66719883 1 -1.182818 0 -0.315053 -0.545749 0 2.309916 0
237
+ O O203 1 0.51388300 0.66724180 0.35861337 1 -1.178595 0 -0.315269 -0.545668 0 2.310588 0
238
+ O O204 1 0.28326174 0.38476204 0.57637759 1 -1.184173 0 -0.318734 -0.546217 0 2.303804 0
239
+ O O205 1 0.11640415 0.57682890 0.19174827 1 -1.181382 0 -0.31904 -0.547114 0 2.304084 0
240
+ O O206 1 0.94990897 0.19181814 0.61516230 1 -1.181443 0 -0.319066 -0.546859 0 2.304212 0
241
+ O O207 1 0.78325985 0.61523695 0.42362027 1 -1.184121 0 -0.318754 -0.546253 0 2.303784 0
242
+ O O208 1 0.61640357 0.42317135 0.80825165 1 -1.181375 0 -0.319028 -0.547078 0 2.304014 0
243
+ O O209 1 0.44990856 0.80818156 0.38483914 1 -1.181418 0 -0.319082 -0.546857 0 2.30422 0
qmof_database/relaxed_structures/qmof-53f0808.cif ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C15NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.23568519
5
+ _cell_length_b 10.66542121
6
+ _cell_length_c 15.10631595
7
+ _cell_angle_alpha 89.99981392
8
+ _cell_angle_beta 89.99955464
9
+ _cell_angle_gamma 106.26667584
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C15NO4
12
+ _chemical_formula_sum 'Zn4 H40 C60 N4 O16'
13
+ _cell_volume 1428.44202877
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Zn Zn0 1 0.63788671 0.61301986 0.00376834 1 0 0.674354 0.843617 0 2.373385 0
34
+ Zn Zn1 1 0.86211244 0.88697897 0.50376958 1 0 0.67434 0.843582 0 2.37331 0
35
+ Zn Zn2 1 0.36210781 0.38697608 0.99623494 1 0 0.67439 0.843699 0 2.373257 0
36
+ Zn Zn3 1 0.13788969 0.11302383 0.49623303 1 0 0.674365 0.843618 0 2.373287 0
37
+ H H4 1 0.92389989 0.64058292 0.91409017 1 0 0.117543 0.094214 0 1.022683 0
38
+ H H5 1 0.57610412 0.85941366 0.41408728 1 0 0.117556 0.094245 0 1.022654 0
39
+ H H6 1 0.07609540 0.35941206 0.08590185 1 0 0.11754 0.094306 0 1.022543 0
40
+ H H7 1 0.42389569 0.14059206 0.58590541 1 0 0.117536 0.094248 0 1.02261 0
41
+ H H8 1 0.18999410 0.77486203 0.92125563 1 0 0.10433 0.110219 0 1.043455 0
42
+ H H9 1 0.31000907 0.72513505 0.42125329 1 0 0.104326 0.110273 0 1.043352 0
43
+ H H10 1 0.81000305 0.22513197 0.07873639 1 0 0.104276 0.11014 0 1.043669 0
44
+ H H11 1 0.68999012 0.27486872 0.57873807 1 0 0.104307 0.110174 0 1.043494 0
45
+ H H12 1 0.06127502 0.98973279 0.13636742 1 0 0.113283 0.124931 0 0.977774 0
46
+ H H13 1 0.43871640 0.51026358 0.63636725 1 0 0.113294 0.125073 0 0.977618 0
47
+ H H14 1 0.93872673 0.01024853 0.86363321 1 0 0.11335 0.125112 0 0.977547 0
48
+ H H15 1 0.56127754 0.48974408 0.36362808 1 0 0.113333 0.12506 0 0.977607 0
49
+ H H16 1 0.79805932 0.84524845 0.11912869 1 0 0.124493 0.100393 0 0.97415 0
50
+ H H17 1 0.70193310 0.65474750 0.61912928 1 0 0.124467 0.100312 0 0.974236 0
51
+ H H18 1 0.20194134 0.15473287 0.88087260 1 0 0.124437 0.100298 0 0.974051 0
52
+ H H19 1 0.29805870 0.34526698 0.38087134 1 0 0.124451 0.100323 0 0.974053 0
53
+ H H20 1 0.32196349 0.06631387 0.07905814 1 0 0.105245 0.113081 0 1.015611 0
54
+ H H21 1 0.17803265 0.43368543 0.57906081 1 0 0.105265 0.113072 0 1.015564 0
55
+ H H22 1 0.67803084 0.93367134 0.92094249 1 0 0.105221 0.113003 0 1.015653 0
56
+ H H23 1 0.82197367 0.56632031 0.42093784 1 0 0.105224 0.113047 0 1.01556 0
57
+ H H24 1 0.41333527 0.86955465 0.95600866 1 0 0.103678 0.100188 0 1.023652 0
58
+ H H25 1 0.08666070 0.63043824 0.45600695 1 0 0.103656 0.100156 0 1.023662 0
59
+ H H26 1 0.58665985 0.13043642 0.04398799 1 0 0.103671 0.100169 0 1.023701 0
60
+ H H27 1 0.91333382 0.36955771 0.54398904 1 0 0.103664 0.100114 0 1.023699 0
61
+ H H28 1 0.53356016 0.85727187 0.78611720 1 0 0.103814 0.105122 0 1.024728 0
62
+ H H29 1 0.96643551 0.64274424 0.28611763 1 0 0.103849 0.105168 0 1.024686 0
63
+ H H30 1 0.46644541 0.14274167 0.21388144 1 0 0.103834 0.105209 0 1.024675 0
64
+ H H31 1 0.03355720 0.35726634 0.71387969 1 0 0.103831 0.105142 0 1.024742 0
65
+ H H32 1 0.40112439 0.96409008 0.67608659 1 0 0.10176 0.100787 0 1.035951 0
66
+ H H33 1 0.09886676 0.53591379 0.17608902 1 0 0.101721 0.100803 0 1.035881 0
67
+ H H34 1 0.59886770 0.03591855 0.32391669 1 0 0.101734 0.100819 0 1.035921 0
68
+ H H35 1 0.90112901 0.46408607 0.82391491 1 0 0.101751 0.100825 0 1.035972 0
69
+ H H36 1 0.00801344 0.63600790 0.69078112 1 0 0.103583 0.107131 0 1.012791 0
70
+ H H37 1 0.49198812 0.86398515 0.19077359 1 0 0.103629 0.107205 0 1.012817 0
71
+ H H38 1 0.99199206 0.36398515 0.30922348 1 0 0.103591 0.107156 0 1.01282 0
72
+ H H39 1 0.50801398 0.13601082 0.80922836 1 0 0.103645 0.107182 0 1.012818 0
73
+ H H40 1 0.14157037 0.52939736 0.80150813 1 0 0.102827 0.106198 0 1.037545 0
74
+ H H41 1 0.35844007 0.97060751 0.30149899 1 0 0.102853 0.106273 0 1.037519 0
75
+ H H42 1 0.85844832 0.47060645 0.19849581 1 0 0.102832 0.106232 0 1.037521 0
76
+ H H43 1 0.64156175 0.02939431 0.69849833 1 0 0.102844 0.10627 0 1.037537 0
77
+ C C44 1 0.96033669 0.71911480 0.96228572 1 0 0.045451 0.090948 0 3.93905 0
78
+ C C45 1 0.53966334 0.78088139 0.46228452 1 0 0.045374 0.090799 0 3.939122 0
79
+ C C46 1 0.03965983 0.28087725 0.03770763 1 0 0.045472 0.090966 0 3.938814 0
80
+ C C47 1 0.46033354 0.21912530 0.53771147 1 0 0.045467 0.091002 0 3.93885 0
81
+ C C48 1 0.10866564 0.79399543 0.96767149 1 0 -0.08125 -0.166696 0 3.921657 0
82
+ C C49 1 0.39133340 0.70599737 0.46766748 1 0 -0.081161 -0.166656 0 3.92154 0
83
+ C C50 1 0.89132994 0.20599369 0.03232318 1 0 -0.08119 -0.166645 0 3.921909 0
84
+ C C51 1 0.60866223 0.29400541 0.53232454 1 0 -0.081246 -0.166712 0 3.921735 0
85
+ C C52 1 0.15128123 0.89495000 0.03080022 1 0 0.010269 0.147783 0 4.033287 0
86
+ C C53 1 0.34871505 0.60504722 0.53079892 1 0 0.010157 0.14765 0 4.033549 0
87
+ C C54 1 0.84871575 0.10504010 0.96919776 1 0 0.010131 0.147595 0 4.033552 0
88
+ C C55 1 0.65128337 0.39495752 0.46919641 1 0 0.01018 0.147654 0 4.033525 0
89
+ C C56 1 0.03616420 0.91285733 0.08642157 1 0 -0.078189 -0.175244 0 3.935448 0
90
+ C C57 1 0.46382983 0.58713847 0.58641977 1 0 -0.07821 -0.175484 0 3.935686 0
91
+ C C58 1 0.96383415 0.08712692 0.91357839 1 0 -0.078281 -0.175555 0 3.93546 0
92
+ C C59 1 0.53616830 0.41287212 0.41357622 1 0 -0.078233 -0.175394 0 3.935464 0
93
+ C C60 1 0.88954696 0.83316850 0.07734265 1 0 0.051448 0.097456 0 3.937997 0
94
+ C C61 1 0.61044764 0.66682583 0.57734233 1 0 0.05146 0.09754 0 3.938229 0
95
+ C C62 1 0.11045355 0.16681575 0.92265732 1 0 0.051559 0.097749 0 3.937889 0
96
+ C C63 1 0.38954833 0.33318476 0.42265499 1 0 0.051506 0.097604 0 3.938011 0
97
+ C C64 1 0.30426081 0.97936268 0.03743406 1 0 -0.080488 -0.136928 0 3.930458 0
98
+ C C65 1 0.19573754 0.52063449 0.53743436 1 0 -0.080429 -0.136742 0 3.93048 0
99
+ C C66 1 0.69573554 0.02062546 0.96256458 1 0 -0.080386 -0.136654 0 3.930516 0
100
+ C C67 1 0.80426320 0.47936733 0.46256163 1 0 -0.080424 -0.136819 0 3.930486 0
101
+ C C68 1 0.42549364 0.95715548 0.99601298 1 0 -0.07467 -0.045794 0 3.979998 0
102
+ C C69 1 0.07450342 0.54283904 0.49601353 1 0 -0.074658 -0.045888 0 3.980016 0
103
+ C C70 1 0.57450333 0.04283461 0.00398433 1 0 -0.074655 -0.045868 0 3.980087 0
104
+ C C71 1 0.92549173 0.45715886 0.50398378 1 0 -0.07466 -0.045736 0 3.979955 0
105
+ C C72 1 0.34382826 0.68724579 0.80011929 1 0 -0.018511 -0.035382 0 3.978388 0
106
+ C C73 1 0.15617944 0.81276397 0.30011547 1 0 -0.018577 -0.035237 0 3.978332 0
107
+ C C74 1 0.65618550 0.31276289 0.19988332 1 0 -0.018541 -0.035127 0 3.978247 0
108
+ C C75 1 0.84382192 0.18723981 0.69988383 1 0 -0.018545 -0.035253 0 3.978408 0
109
+ C C76 1 0.41846646 0.80984112 0.76500650 1 0 -0.087179 -0.104739 0 3.986611 0
110
+ C C77 1 0.08153496 0.69016792 0.26500665 1 0 -0.087102 -0.104699 0 3.986424 0
111
+ C C78 1 0.58153909 0.19016559 0.23499546 1 0 -0.087114 -0.104834 0 3.986519 0
112
+ C C79 1 0.91846455 0.30983682 0.73499530 1 0 -0.087103 -0.104658 0 3.986467 0
113
+ C C80 1 0.34515501 0.86889785 0.70427637 1 0 -0.0855 -0.095047 0 3.966653 0
114
+ C C81 1 0.15484036 0.63110678 0.20427698 1 0 -0.085529 -0.095197 0 3.966481 0
115
+ C C82 1 0.65484558 0.13110689 0.29572691 1 0 -0.085521 -0.095244 0 3.966697 0
116
+ C C83 1 0.84515387 0.36889503 0.79572629 1 0 -0.085508 -0.095232 0 3.966722 0
117
+ C C84 1 0.19693696 0.80687327 0.67785474 1 0 -0.015293 -0.025514 0 3.953887 0
118
+ C C85 1 0.30305986 0.69312475 0.17785449 1 0 -0.015211 -0.025342 0 3.953805 0
119
+ C C86 1 0.80306377 0.19312855 0.32214788 1 0 -0.015207 -0.025168 0 3.953717 0
120
+ C C87 1 0.69693683 0.30687121 0.82215011 1 0 -0.015215 -0.025164 0 3.953808 0
121
+ C C88 1 0.12272690 0.68373538 0.71249157 1 0 -0.084184 -0.094941 0 3.98213 0
122
+ C C89 1 0.37727869 0.81626433 0.21248736 1 0 -0.084277 -0.095125 0 3.982441 0
123
+ C C90 1 0.87728218 0.31626548 0.28751170 1 0 -0.084205 -0.095088 0 3.982504 0
124
+ C C91 1 0.62272436 0.18373456 0.78751525 1 0 -0.084299 -0.095148 0 3.982501 0
125
+ C C92 1 0.19613480 0.62459105 0.77294632 1 0 -0.088492 -0.108709 0 3.982474 0
126
+ C C93 1 0.30387035 0.87541306 0.27294098 1 0 -0.088533 -0.108911 0 3.982694 0
127
+ C C94 1 0.80387677 0.37541079 0.22705564 1 0 -0.08856 -0.108871 0 3.982723 0
128
+ C C95 1 0.69613070 0.12458973 0.72705898 1 0 -0.088562 -0.108906 0 3.982728 0
129
+ C C96 1 0.41626536 0.62363315 0.86927041 1 0 0.209727 0.581479 0 4.193189 0
130
+ C C97 1 0.08374857 0.87638193 0.36926876 1 0 0.209593 0.581181 0 4.193552 0
131
+ C C98 1 0.58374857 0.37637943 0.13073552 1 0 0.209511 0.580925 0 4.193606 0
132
+ C C99 1 0.91625977 0.12362674 0.63073385 1 0 0.209569 0.581095 0 4.193685 0
133
+ C C100 1 0.11911169 0.87118425 0.61201616 1 0 0.21393 0.587038 0 4.177361 0
134
+ C C101 1 0.38088053 0.62880354 0.11201901 1 0 0.214122 0.587291 0 4.17721 0
135
+ C C102 1 0.88088345 0.12881366 0.38798712 1 0 0.214011 0.587119 0 4.17725 0
136
+ C C103 1 0.61910946 0.37118166 0.88798625 1 0 0.213862 0.586923 0 4.177525 0
137
+ N N104 1 0.85093901 0.73783735 0.01585666 1 0 -0.328663 -0.225193 0 3.525397 0
138
+ N N105 1 0.64905838 0.76215650 0.51585525 1 0 -0.328583 -0.224999 0 3.525337 0
139
+ N N106 1 0.14905842 0.26215079 0.98413934 1 0 -0.328659 -0.225313 0 3.525404 0
140
+ N N107 1 0.35093758 0.23785409 0.48414273 1 0 -0.328636 -0.225218 0 3.525402 0
141
+ O O108 1 0.54446252 0.68902091 0.89909794 1 0 -0.317707 -0.547788 0 2.316424 0
142
+ O O109 1 0.95555417 0.81099437 0.39910198 1 0 -0.317597 -0.547557 0 2.316639 0
143
+ O O110 1 0.45556068 0.31098682 0.10089673 1 0 -0.317622 -0.547532 0 2.316605 0
144
+ O O111 1 0.04445371 0.18901625 0.60090196 1 0 -0.317633 -0.547554 0 2.316544 0
145
+ O O112 1 0.34102209 0.51028541 0.89397364 1 0 -0.317899 -0.552714 0 2.353087 0
146
+ O O113 1 0.15899038 0.98972948 0.39396540 1 0 -0.317844 -0.55263 0 2.353175 0
147
+ O O114 1 0.65897888 0.48974081 0.10604354 1 0 -0.317734 -0.552439 0 2.353111 0
148
+ O O115 1 0.84102196 0.01027139 0.60603986 1 0 -0.317758 -0.552515 0 2.353176 0
149
+ O O116 1 0.19226994 0.98412094 0.58479875 1 0 -0.314484 -0.55596 0 2.360842 0
150
+ O O117 1 0.30772735 0.51586805 0.08480687 1 0 -0.314583 -0.556139 0 2.361007 0
151
+ O O118 1 0.80772460 0.01588184 0.41520850 1 0 -0.314551 -0.55611 0 2.360913 0
152
+ O O119 1 0.69226961 0.48411521 0.91521097 1 0 -0.314472 -0.555971 0 2.360843 0
153
+ O O120 1 0.98654906 0.80742292 0.58837440 1 0 -0.313267 -0.539983 0 2.331672 0
154
+ O O121 1 0.51343887 0.69257131 0.08836560 1 0 -0.31336 -0.540042 0 2.33154 0
155
+ O O122 1 0.01344794 0.19257401 0.41162888 1 0 -0.313307 -0.540018 0 2.331649 0
156
+ O O123 1 0.48654419 0.30742265 0.91162378 1 0 -0.313234 -0.539957 0 2.331797 0
qmof_database/relaxed_structures/qmof-56e3289.cif ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd2CuH20C26N4(ClO7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.45735482
5
+ _cell_length_b 10.08650438
6
+ _cell_length_c 13.93140468
7
+ _cell_angle_alpha 80.62538196
8
+ _cell_angle_beta 86.35069723
9
+ _cell_angle_gamma 84.99957920
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd2CuH20C26N4(ClO7)2
12
+ _chemical_formula_sum 'Cd2 Cu1 H20 C26 N4 Cl2 O14'
13
+ _cell_volume 752.78684971
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
+ Cd Cd0 1 0.73229157 0.02656276 0.09564952 1 0.723886 0.971805 1.4e-05 2.113581 0.0
33
+ Cd Cd1 1 0.26769490 0.97343882 0.90435053 1 0.723883 0.971848 1.4e-05 2.113447 0.0
34
+ Cu Cu2 1 0.99998423 0.00000713 0.49999428 1 0.769392 0.724629 0.716424 2.269133 0.55
35
+ H H3 1 0.20033680 0.23382360 0.33721959 1 0.310133 0.377332 -0.000304 0.946364 0.0
36
+ H H4 1 0.79968931 0.76616242 0.66277084 1 0.310045 0.377222 -0.000304 0.946297 0.0
37
+ H H5 1 0.22087573 0.87555576 0.12126765 1 0.261694 0.373501 9e-06 0.969948 0.0
38
+ H H6 1 0.77912648 0.12445097 0.87873179 1 0.26169 0.373524 9e-06 0.96991 0.0
39
+ H H7 1 0.02751881 0.79900740 0.06455627 1 0.282266 0.36966 0.0 0.982154 0.0
40
+ H H8 1 0.97245462 0.20100490 0.93545334 1 0.282187 0.369526 0.0 0.98232 0.0
41
+ H H9 1 0.77826534 0.47719745 0.25995120 1 0.11233 0.11876 6.3e-05 1.016304 0.0
42
+ H H10 1 0.22176641 0.52278829 0.74005122 1 0.112305 0.118808 6.3e-05 1.016456 0.0
43
+ H H11 1 0.42920364 0.61394133 0.17318179 1 0.102074 0.10861 -2e-05 1.017915 0.0
44
+ H H12 1 0.57080397 0.38604885 0.82683572 1 0.102028 0.108539 -2e-05 1.017826 0.0
45
+ H H13 1 0.19166768 0.50228404 0.06137574 1 0.113548 0.134142 0.0 1.015874 0.0
46
+ H H14 1 0.80837355 0.49773531 0.93861394 1 0.113591 0.134182 0.0 1.016055 0.0
47
+ H H15 1 0.47642959 0.40781136 0.53508208 1 0.109547 0.113764 0.00093 1.031929 0.001
48
+ H H16 1 0.52354562 0.59218496 0.46492341 1 0.109547 0.113698 0.000931 1.031701 0.001
49
+ H H17 1 0.74199938 0.49691891 0.64931163 1 0.108543 0.111041 5.5e-05 1.011051 0.0
50
+ H H18 1 0.25798622 0.50306325 0.35069920 1 0.108558 0.11099 5.5e-05 1.010931 0.0
51
+ H H19 1 0.11163782 0.34514894 0.71442892 1 0.105463 0.111532 0.000463 1.024096 0.0
52
+ H H20 1 0.88831180 0.65482988 0.28558476 1 0.105461 0.111679 0.000463 1.024139 0.0
53
+ H H21 1 0.21604060 0.13008044 0.65249472 1 0.111795 0.103207 0.001042 1.037837 0.002
54
+ H H22 1 0.78395681 0.86991339 0.34749700 1 0.111806 0.103229 0.001041 1.038032 0.002
55
+ C C23 1 0.95182427 0.21953651 0.23924326 1 0.234146 0.552455 -0.000126 4.137829 0.0
56
+ C C24 1 0.04815781 0.78045731 0.76074490 1 0.234183 0.552433 -0.000126 4.138458 0.0
57
+ C C25 1 0.74005679 0.30498753 0.19154454 1 0.116863 0.103106 2.1e-05 3.980724 0.0
58
+ C C26 1 0.25996829 0.69501955 0.80844798 1 0.116837 0.102973 2.1e-05 3.979962 0.0
59
+ C C27 1 0.67431035 0.43591684 0.20941152 1 -0.065305 -0.104724 2.9e-05 3.897138 0.0
60
+ C C28 1 0.32571772 0.56406494 0.79058719 1 -0.065292 -0.104778 2.9e-05 3.897083 0.0
61
+ C C29 1 0.47776322 0.51015163 0.16177573 1 -0.060945 -0.014061 -1.9e-05 3.924296 0.0
62
+ C C30 1 0.52225739 0.48985395 0.83823371 1 -0.060994 -0.01396 -1.9e-05 3.924843 0.0
63
+ C C31 1 0.34876503 0.44962849 0.09973429 1 -0.06786 -0.118425 -9e-06 3.891833 0.0
64
+ C C32 1 0.65124245 0.55036594 0.90027485 1 -0.067871 -0.118561 -9e-06 3.892194 0.0
65
+ C C33 1 0.42567347 0.31764421 0.08590874 1 0.117436 0.112881 8e-06 3.94943 0.0
66
+ C C34 1 0.57433358 0.68237052 0.91409391 1 0.117409 0.112836 8e-06 3.949622 0.0
67
+ C C35 1 0.29132973 0.24609128 0.02020585 1 0.207968 0.539559 4e-06 4.219017 0.0
68
+ C C36 1 0.70867454 0.75390532 0.97979674 1 0.207933 0.539561 4e-06 4.219147 0.0
69
+ C C37 1 0.59350081 0.17612758 0.45276328 1 0.210892 0.545149 -0.001188 4.219293 -0.002
70
+ C C38 1 0.40649443 0.82389405 0.54724137 1 0.210937 0.544903 -0.001184 4.219318 -0.002
71
+ C C39 1 0.72066436 0.23274765 0.52818590 1 0.1117 0.10161 -0.000693 3.95984 0.0
72
+ C C40 1 0.27933298 0.76724325 0.47180254 1 0.111855 0.101744 -0.000689 3.959638 0.0
73
+ C C41 1 0.64623968 0.35334270 0.56086331 1 -0.073514 -0.120026 0.00203 3.928825 0.002
74
+ C C42 1 0.35371406 0.64665465 0.43913593 1 -0.073731 -0.120113 0.002029 3.929609 0.002
75
+ C C43 1 0.79070823 0.39960978 0.62587617 1 -0.061286 -0.018192 -0.003382 3.921551 -0.002
76
+ C C44 1 0.20926791 0.60039258 0.37412934 1 -0.061212 -0.018089 -0.003381 3.921705 -0.002
77
+ C C45 1 0.99659181 0.31875144 0.66043971 1 -0.073805 -0.10738 0.004182 3.922031 0.005
78
+ C C46 1 0.00337718 0.68123711 0.33955398 1 -0.073798 -0.107566 0.00418 3.922061 0.005
79
+ C C47 1 0.05762184 0.19674429 0.62683680 1 0.060608 0.124063 -0.001235 3.88154 -0.001
80
+ C C48 1 0.94236784 0.80324856 0.37315181 1 0.060419 0.123959 -0.001235 3.881545 -0.001
81
+ N N49 1 0.61889553 0.24795963 0.13023679 1 -0.305486 -0.265607 1e-06 3.498114 0.0
82
+ N N50 1 0.38113906 0.75203705 0.86977078 1 -0.305383 -0.265384 1e-06 3.498251 0.0
83
+ N N51 1 0.92399485 0.15764260 0.56084084 1 -0.360222 -0.240861 0.052829 3.674797 0.068
84
+ N N52 1 0.07600301 0.84237040 0.43914879 1 -0.360119 -0.240752 0.05282 3.6743 0.068
85
+ Cl Cl53 1 0.50021357 0.86053794 0.21632956 1 -0.301442 -0.530546 0.00012 1.176605 0.0
86
+ Cl Cl54 1 0.49978955 0.13946473 0.78367171 1 -0.301459 -0.530584 0.000121 1.176566 0.0
87
+ O O55 1 0.05367727 0.28266716 0.30134914 1 -0.323798 -0.486417 -0.000328 2.373171 0.0
88
+ O O56 1 0.94637073 0.71730832 0.69866437 1 -0.323575 -0.486166 -0.000327 2.373782 0.0
89
+ O O57 1 0.01787534 0.10638210 0.22056170 1 -0.270135 -0.468494 -0.000169 2.220248 0.0
90
+ O O58 1 0.98211133 0.89360541 0.77943771 1 -0.270294 -0.468654 -0.000169 2.220435 0.0
91
+ O O59 1 0.37138287 0.12531911 0.01429863 1 -0.321223 -0.544196 0.0 2.420772 0.0
92
+ O O60 1 0.62863835 0.87468307 0.98568813 1 -0.321277 -0.544232 0.0 2.420369 0.0
93
+ O O61 1 0.10900514 0.31062745 0.97754987 1 -0.311455 -0.529616 4e-06 2.187375 0.0
94
+ O O62 1 0.89097158 0.68939180 0.02246385 1 -0.311429 -0.529581 4e-06 2.187795 0.0
95
+ O O63 1 0.09293369 0.88838943 0.07161483 1 -0.574227 -0.745324 1.5e-05 2.253276 0.0
96
+ O O64 1 0.90706178 0.11162138 0.92838090 1 -0.57417 -0.745133 1.5e-05 2.253083 0.0
97
+ O O65 1 0.70022395 0.06729264 0.42730212 1 -0.315543 -0.511535 0.075334 2.330891 0.107
98
+ O O66 1 0.29976870 0.93272549 0.57268289 1 -0.315366 -0.511204 0.075293 2.331228 0.106
99
+ O O67 1 0.40010506 0.23694288 0.41868092 1 -0.299321 -0.529133 0.012133 2.227469 0.016
100
+ O O68 1 0.59990006 0.76308815 0.58131358 1 -0.299425 -0.529167 0.012128 2.227542 0.016
qmof_database/relaxed_structures/qmof-5a531c0.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YH16C8Cl3O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.10207024
5
+ _cell_length_b 8.40428586
6
+ _cell_length_c 9.74830296
7
+ _cell_angle_alpha 81.14893088
8
+ _cell_angle_beta 69.29592921
9
+ _cell_angle_gamma 82.07658518
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YH16C8Cl3O2
12
+ _chemical_formula_sum 'Y2 H32 C16 Cl6 O4'
13
+ _cell_volume 611.01488873
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
+ Y Y0 1 0.99921248 0.76061812 0.92715434 1 0 1.708114 0 2.180886 0 0 1.547455 0 2.639508 0 0 1.611062 0 2.593 0 0 0.892236 1.501726 0 2.671699 0
49
+ Y Y1 1 0.00078517 0.23937862 0.07284368 1 0 1.708084 0 2.1808 0 0 1.54742 0 2.639454 0 0 1.611033 0 2.592944 0 0 0.892199 1.50169 0 2.671645 0
50
+ H H2 1 0.66402365 0.76234969 0.77755037 1 0 0.054796 0 0.94408 0 0 0.065931 0 1.016929 0 0 0.066747 0 1.015961 0 0 0.096333 0.065091 0 1.018146 0
51
+ H H3 1 0.33597328 0.23763889 0.22243952 1 0 0.054777 0 0.944176 0 0 0.065885 0 1.017018 0 0 0.066719 0 1.016028 0 0 0.096309 0.065019 0 1.018259 0
52
+ H H4 1 0.70874087 0.97020118 0.74946412 1 0 0.065005 0 0.944878 0 0 0.07944 0 1.009791 0 0 0.080043 0 1.008897 0 0 0.099563 0.078884 0 1.01056 0
53
+ H H5 1 0.29125602 0.02978713 0.25053505 1 0 0.065089 0 0.944697 0 0 0.079372 0 1.009781 0 0 0.079974 0 1.008888 0 0 0.099524 0.078816 0 1.010547 0
54
+ H H6 1 0.80561627 0.96859459 0.47898383 1 0 0.078046 0 0.953339 0 0 0.093378 0 1.017611 0 0 0.094722 0 1.017405 0 0 0.091933 0.092399 0 1.01783 0
55
+ H H7 1 0.19439782 0.03141264 0.52100621 1 0 0.078075 0 0.953643 0 0 0.093437 0 1.017843 0 0 0.09474 0 1.017687 0 0 0.091917 0.092458 0 1.018062 0
56
+ H H8 1 0.63122335 0.83908437 0.54072007 1 0 0.090375 0 0.957798 0 0 0.110634 0 1.014017 0 0 0.111368 0 1.014928 0 0 0.092909 0.109926 0 1.013691 0
57
+ H H9 1 0.36876799 0.16090937 0.45926471 1 0 0.090492 0 0.957856 0 0 0.110666 0 1.01414 0 0 0.111399 0 1.015045 0 0 0.092932 0.109963 0 1.013807 0
58
+ H H10 1 0.84074275 0.59800716 0.53940598 1 0 0.075603 0 0.940522 0 0 0.096367 0 0.997133 0 0 0.096666 0 0.998472 0 0 0.093354 0.095948 0 0.996516 0
59
+ H H11 1 0.15926470 0.40198070 0.46059634 1 0 0.07563 0 0.940403 0 0 0.096406 0 0.997016 0 0 0.096703 0 0.998355 0 0 0.093386 0.095985 0 0.996401 0
60
+ H H12 1 0.96171876 0.71756685 0.37641851 1 0 0.089685 0 0.964855 0 0 0.104076 0 1.031498 0 0 0.105286 0 1.031507 0 0 0.08832 0.103144 0 1.031527 0
61
+ H H13 1 0.03830116 0.28243328 0.62356139 1 0 0.089621 0 0.965015 0 0 0.103978 0 1.031704 0 0 0.105187 0 1.031709 0 0 0.088246 0.103051 0 1.03172 0
62
+ H H14 1 0.10026095 0.61617330 0.60100606 1 0 0.057102 0 0.964816 0 0 0.067367 0 1.038024 0 0 0.068183 0 1.036953 0 0 0.095953 0.066601 0 1.038856 0
63
+ H H15 1 0.89973692 0.38381970 0.39899641 1 0 0.057115 0 0.964892 0 0 0.067405 0 1.038051 0 0 0.068224 0 1.036977 0 0 0.09597 0.066638 0 1.038886 0
64
+ H H16 1 0.13451205 0.81195585 0.50030206 1 0 0.051116 0 0.948805 0 0 0.065642 0 1.014287 0 0 0.066009 0 1.013832 0 0 0.097644 0.065276 0 1.014586 0
65
+ H H17 1 0.86549764 0.18803802 0.49969792 1 0 0.051148 0 0.948795 0 0 0.065634 0 1.014317 0 0 0.065999 0 1.013865 0 0 0.097653 0.065269 0 1.014617 0
66
+ H H18 1 0.77378240 0.83125992 0.24387220 1 0 0.057123 0 0.970617 0 0 0.068907 0 1.043633 0 0 0.068783 0 1.044039 0 0 0.102461 0.069035 0 1.04317 0
67
+ H H19 1 0.22623575 0.16870744 0.75612006 1 0 0.057138 0 0.97061 0 0 0.06892 0 1.043618 0 0 0.068799 0 1.044009 0 0 0.102451 0.069043 0 1.043149 0
68
+ H H20 1 0.57822164 0.93733899 0.21975213 1 0 0.056887 0 0.937539 0 0 0.071496 0 1.001379 0 0 0.072237 0 1.00067 0 0 0.096832 0.070907 0 1.001961 0
69
+ H H21 1 0.42180850 0.06266367 0.78025224 1 0 0.056886 0 0.937601 0 0 0.071519 0 1.001412 0 0 0.072263 0 1.000694 0 0 0.096828 0.070922 0 1.002004 0
70
+ H H22 1 0.45517331 0.73819142 0.43895789 1 0 0.082737 0 0.961092 0 0 0.098851 0 1.02565 0 0 0.099909 0 1.025775 0 0 0.08924 0.097835 0 1.025944 0
71
+ H H23 1 0.54482106 0.26183278 0.56105034 1 0 0.082827 0 0.961214 0 0 0.098978 0 1.025708 0 0 0.100032 0 1.025839 0 0 0.089299 0.097956 0 1.026008 0
72
+ H H24 1 0.62419782 0.58653817 0.35969413 1 0 0.08308 0 0.935238 0 0 0.100513 0 0.994874 0 0 0.101646 0 0.995165 0 0 0.091821 0.09961 0 0.994786 0
73
+ H H25 1 0.37577862 0.41345877 0.64032129 1 0 0.083129 0 0.935252 0 0 0.100591 0 0.994856 0 0 0.101721 0 0.99515 0 0 0.091846 0.099694 0 0.994762 0
74
+ H H26 1 0.39903261 0.51902359 0.27885943 1 0 0.081751 0 0.951293 0 0 0.098638 0 1.01287 0 0 0.099753 0 1.013073 0 0 0.08858 0.097807 0 1.012803 0
75
+ H H27 1 0.60095164 0.48099517 0.72114106 1 0 0.08184 0 0.95115 0 0 0.098683 0 1.012781 0 0 0.099795 0 1.012986 0 0 0.088579 0.097852 0 1.012721 0
76
+ H H28 1 0.30519666 0.72233805 0.26575730 1 0 0.072906 0 0.96569 0 0 0.08752 0 1.0326 0 0 0.088452 0 1.033066 0 0 0.081573 0.086723 0 1.03239 0
77
+ H H29 1 0.69480848 0.27770297 0.73423877 1 0 0.072861 0 0.965713 0 0 0.087483 0 1.032583 0 0 0.088407 0 1.033062 0 0 0.081588 0.086708 0 1.03235 0
78
+ H H30 1 0.47980336 0.75208498 0.01835097 1 0 0.058584 0 0.937465 0 0 0.06784 0 1.007759 0 0 0.069038 0 1.00612 0 0 0.09499 0.0668 0 1.009267 0
79
+ H H31 1 0.52019435 0.24792979 0.98164708 1 0 0.058586 0 0.937447 0 0 0.067832 0 1.007743 0 0 0.069034 0 1.006109 0 0 0.094979 0.066792 0 1.009251 0
80
+ H H32 1 0.60544332 0.56078500 0.03600788 1 0 0.059612 0 0.966059 0 0 0.069762 0 1.037098 0 0 0.070361 0 1.036687 0 0 0.096803 0.069214 0 1.037568 0
81
+ H H33 1 0.39454455 0.43921907 0.96399729 1 0 0.059651 0 0.966221 0 0 0.069791 0 1.037241 0 0 0.070395 0 1.036834 0 0 0.096817 0.069245 0 1.03771 0
82
+ C C34 1 0.75019039 0.85364635 0.70460782 1 0 0.099078 0 3.555118 0 0 0.037303 0 3.826317 0 0 0.045739 0 3.830839 0 0 -0.072909 0.031579 0 3.823593 0
83
+ C C35 1 0.24980689 0.14633572 0.29539911 1 0 0.099044 0 3.555484 0 0 0.037481 0 3.826577 0 0 0.04592 0 3.831094 0 0 -0.072835 0.031783 0 3.823864 0
84
+ C C36 1 0.76060042 0.85501495 0.54608364 1 0 -0.146041 0 3.665639 0 0 -0.186158 0 3.921365 0 0 -0.188358 0 3.933987 0 0 -0.170597 -0.184485 0 3.912701 0
85
+ C C37 1 0.23940145 0.14497822 0.45390842 1 0 -0.146381 0 3.666587 0 0 -0.186425 0 3.922209 0 0 -0.188598 0 3.934829 0 0 -0.170659 -0.184756 0 3.913547 0
86
+ C C38 1 0.90007737 0.71338552 0.49659923 1 0 -0.145691 0 3.65963 0 0 -0.185632 0 3.916764 0 0 -0.187786 0 3.929726 0 0 -0.169438 -0.183877 0 3.907738 0
87
+ C C39 1 0.09992733 0.28660522 0.50339023 1 0 -0.145621 0 3.65985 0 0 -0.185567 0 3.917016 0 0 -0.187707 0 3.929952 0 0 -0.169451 -0.18381 0 3.907994 0
88
+ C C40 1 0.03378922 0.73078812 0.56890742 1 0 0.102898 0 3.55924 0 0 0.040745 0 3.828161 0 0 0.049221 0 3.832801 0 0 -0.072065 0.035148 0 3.824696 0
89
+ C C41 1 0.96620946 0.26921194 0.43109917 1 0 0.102852 0 3.559405 0 0 0.040742 0 3.828385 0 0 0.049227 0 3.833029 0 0 -0.072095 0.035142 0 3.824928 0
90
+ C C42 1 0.65048953 0.81715258 0.22625887 1 0 0.093005 0 3.58358 0 0 0.033772 0 3.850043 0 0 0.041531 0 3.856255 0 0 -0.07023 0.028592 0 3.845487 0
91
+ C C43 1 0.34951083 0.18284280 0.77374159 1 0 0.092953 0 3.58369 0 0 0.033742 0 3.85013 0 0 0.041514 0 3.856321 0 0 -0.070242 0.02857 0 3.845556 0
92
+ C C44 1 0.53833473 0.69168118 0.33476805 1 0 -0.147594 0 3.672891 0 0 -0.185686 0 3.926667 0 0 -0.187717 0 3.939364 0 0 -0.169617 -0.184045 0 3.918011 0
93
+ C C45 1 0.46165429 0.30832525 0.66523755 1 0 -0.147752 0 3.673 0 0 -0.185946 0 3.926865 0 0 -0.187974 0 3.939546 0 0 -0.169652 -0.184306 0 3.918218 0
94
+ C C46 1 0.42998935 0.64520374 0.24799713 1 0 -0.142913 0 3.64712 0 0 -0.183287 0 3.903651 0 0 -0.18539 0 3.916169 0 0 -0.171638 -0.181648 0 3.894937 0
95
+ C C47 1 0.56999736 0.35481722 0.75200753 1 0 -0.142956 0 3.647008 0 0 -0.183284 0 3.903602 0 0 -0.185377 0 3.916118 0 0 -0.171689 -0.18167 0 3.894892 0
96
+ C C48 1 0.54854411 0.67288032 0.08584220 1 0 0.105599 0 3.51482 0 0 0.049537 0 3.776987 0 0 0.057859 0 3.781459 0 0 -0.067093 0.043841 0 3.774117 0
97
+ C C49 1 0.45145227 0.32713436 0.91416036 1 0 0.105483 0 3.514954 0 0 0.04947 0 3.777094 0 0 0.057768 0 3.781595 0 0 -0.067105 0.043776 0 3.774231 0
98
+ Cl Cl50 1 0.88775164 0.08139853 0.89627790 1 0 -0.613997 0 1.017605 0 0 -0.567014 0 1.286581 0 0 -0.585378 0 1.269402 0 0 -0.268564 -0.553732 0 1.298201 0
99
+ Cl Cl51 1 0.11224779 0.91859072 0.10372762 1 0 -0.614017 0 1.017586 0 0 -0.567009 0 1.286551 0 0 -0.585366 0 1.269358 0 0 -0.268558 -0.55372 0 1.298157 0
100
+ Cl Cl52 1 0.93319460 0.47018942 0.86770735 1 0 -0.600493 0 1.030013 0 0 -0.551702 0 1.302492 0 0 -0.570332 0 1.286027 0 0 -0.264367 -0.537783 0 1.313916 0
101
+ Cl Cl53 1 0.06680169 0.52980708 0.13230032 1 0 -0.600519 0 1.029997 0 0 -0.551754 0 1.302499 0 0 -0.570379 0 1.286027 0 0 -0.264359 -0.537834 0 1.313919 0
102
+ Cl Cl54 1 0.31796758 0.74750984 0.75003179 1 0 -0.615403 0 0.831749 0 0 -0.57222 0 1.080147 0 0 -0.59098 0 1.064048 0 0 -0.319066 -0.558516 0 1.091341 0
103
+ Cl Cl55 1 0.68203053 0.25249870 0.24997300 1 0 -0.615399 0 0.831742 0 0 -0.572213 0 1.080123 0 0 -0.590973 0 1.064029 0 0 -0.319055 -0.558507 0 1.091311 0
104
+ O O56 1 0.93179155 0.80688134 0.70364378 1 0 -0.403084 0 2.294588 0 0 -0.307297 0 2.537135 0 0 -0.329811 0 2.54096 0 0 -0.286465 -0.291875 0 2.534309 0
105
+ O O57 1 0.06821039 0.19310865 0.29637426 1 0 -0.402899 0 2.294651 0 0 -0.307229 0 2.537149 0 0 -0.329788 0 2.541022 0 0 -0.28636 -0.291807 0 2.534316 0
106
+ O O58 1 0.69927265 0.75377233 0.08425721 1 0 -0.407879 0 2.291062 0 0 -0.316122 0 2.538157 0 0 -0.338809 0 2.541501 0 0 -0.288496 -0.300074 0 2.535381 0
107
+ O O59 1 0.30073277 0.24622668 0.91573625 1 0 -0.407745 0 2.290997 0 0 -0.316061 0 2.538118 0 0 -0.338745 0 2.541468 0 0 -0.288464 -0.300013 0 2.535331 0
qmof_database/relaxed_structures/qmof-5d39206.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H32C55O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.36208826
5
+ _cell_length_b 15.64748264
6
+ _cell_length_c 17.91457282
7
+ _cell_angle_alpha 67.34553307
8
+ _cell_angle_beta 88.80103866
9
+ _cell_angle_gamma 71.57066332
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H32C55O13
12
+ _chemical_formula_sum 'Zn4 H32 C55 O13'
13
+ _cell_volume 3745.11426542
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.43245023 0.57191475 0.56499691 1 1.31391 0 0.670595 0.964548 0 2.357241 0
35
+ Zn Zn1 1 0.52923980 0.59192551 0.40537396 1 1.316357 0 0.672528 0.961121 0 2.403362 0
36
+ Zn Zn2 1 0.42738049 0.44216062 0.46139264 1 1.309323 0 0.67072 0.948117 0 2.414198 0
37
+ Zn Zn3 1 0.61225243 0.38930889 0.57063271 1 1.31507 0 0.670804 0.973567 0 2.317565 0
38
+ H H4 1 0.68829767 0.26737698 0.09237316 1 0.074506 0 0.104211 0.105726 0 0.991118 0
39
+ H H5 1 0.41899092 0.20298964 0.31292703 1 0.074668 0 0.103369 0.105257 0 0.990827 0
40
+ H H6 1 0.38023919 0.08030774 0.28243086 1 0.057897 0 0.103651 0.102543 0 0.992944 0
41
+ H H7 1 0.51838147 0.82612338 0.55862749 1 0.047809 0 0.10475 0.106612 0 1.016206 0
42
+ H H8 1 0.65562697 0.08450074 0.67317326 1 0.088184 0 0.107966 0.111973 0 0.990635 0
43
+ H H9 1 0.58658748 0.86179467 0.62805942 1 0.042279 0 0.103796 0.103052 0 1.008558 0
44
+ H H10 1 0.66492591 0.90904702 0.71602108 1 0.075753 0 0.103859 0.101391 0 0.990261 0
45
+ H H11 1 0.48693956 0.25196520 0.40521452 1 0.108916 0 0.102497 0.114578 0 1.02448 0
46
+ H H12 1 0.31076460 0.72571488 0.17900529 1 0.079593 0 0.107615 0.111984 0 0.986537 0
47
+ H H13 1 0.31520023 0.73058097 0.91116071 1 0.068176 0 0.104385 0.105152 0 0.991707 0
48
+ H H14 1 0.72809481 0.23273607 0.97121012 1 0.079663 0 0.103203 0.103481 0 0.993071 0
49
+ H H15 1 0.28023356 0.76886892 0.03062057 1 0.07011 0 0.104246 0.104057 0 0.992329 0
50
+ H H16 1 0.69632086 0.27517540 0.82267673 1 0.089684 0 0.107572 0.114495 0 0.994284 0
51
+ H H17 1 0.46880762 0.52987832 0.80034513 1 0.085283 0 0.105943 0.108193 0 1.032518 0
52
+ H H18 1 0.59107347 0.36920645 0.15702018 1 0.055184 0 0.103443 0.104431 0 1.009952 0
53
+ H H19 1 0.40484610 0.62244898 0.84804316 1 0.083276 0 0.104567 0.106437 0 1.008398 0
54
+ H H20 1 0.94067426 0.53767348 0.27142064 1 0.073692 0 0.102513 0.102342 0 0.995098 0
55
+ H H21 1 0.34224930 0.43583667 0.84421806 1 0.01478 0 0.08334 0.112237 0 1.012639 0
56
+ H H22 1 0.27552800 0.55890993 0.82548120 1 0.0123 0 0.081398 0.105012 0 1.017679 0
57
+ H H23 1 0.25861410 0.46111104 0.90966063 1 0.037023 0 0.084634 0.110801 0 1.003182 0
58
+ H H24 1 0.13153172 0.52793711 0.79583595 1 0.009257 0 0.086543 0.072559 0 0.981107 0
59
+ H H25 1 0.19670927 0.40496447 0.81449301 1 0.013272 0 0.087336 0.075024 0 0.976373 0
60
+ H H26 1 0.78855080 0.51710312 0.30835245 1 0.07619 0 0.106028 0.111547 0 0.993371 0
61
+ H H27 1 0.29167020 0.46591180 0.70167498 1 0.05268 0 0.095033 0.09866 0 0.977958 0
62
+ H H28 1 0.22431229 0.58672529 0.68158261 1 0.05525 0 0.098612 0.107952 0 0.966729 0
63
+ H H29 1 0.05451691 0.48176858 0.72681405 1 0.059979 0 0.100442 0.097819 0 1.024605 0
64
+ H H30 1 0.08384727 0.55561082 0.30569880 1 0.034324 0 0.102371 0.103311 0 0.993728 0
65
+ H H31 1 0.86137557 0.46805485 0.55464439 1 0.071728 0 0.104956 0.108286 0 1.018064 0
66
+ H H32 1 0.94743454 0.47548024 0.63299950 1 0.066346 0 0.103137 0.102794 0 1.006587 0
67
+ H H33 1 0.19234069 0.55546483 0.40322449 1 0.059709 0 0.10145 0.108497 0 1.018735 0
68
+ H H34 1 0.39147006 0.90574355 0.31976550 1 0.067539 0 0.107534 0.113014 0 0.988881 0
69
+ H H35 1 0.50395476 0.44455092 0.20977440 1 0.070606 0 0.104765 0.107248 0 1.015248 0
70
+ C C36 1 0.72604184 0.48248477 0.45519291 1 1.566426 0 0.227376 0.611624 0 4.151522 0
71
+ C C37 1 0.41700183 0.59926358 0.91364140 1 -0.04053 0 -0.088382 -0.127289 0 4.021356 0
72
+ C C38 1 0.36659699 0.66011313 0.94863936 1 -0.100928 0 -0.090181 -0.13572 0 4.024338 0
73
+ C C39 1 0.26850104 0.52540072 0.53948410 1 1.545954 0 0.229773 0.618048 0 4.150399 0
74
+ C C40 1 0.38037317 0.63386720 0.03401193 1 -0.011892 0 -0.007001 0.078902 0 4.018486 0
75
+ C C41 1 0.44717304 0.54145014 0.08392098 1 0.016786 0 -0.00152 0.036783 0 3.942576 0
76
+ C C42 1 0.33052174 0.69849012 0.06975417 1 -0.105843 0 -0.087688 -0.12995 0 4.002938 0
77
+ C C43 1 0.34631308 0.67450043 0.15191718 1 0.008818 0 -0.088593 -0.107125 0 4.010767 0
78
+ C C44 1 0.45673770 0.51570871 0.16889887 1 -0.066938 0 -0.082821 -0.147699 0 3.941889 0
79
+ C C45 1 0.92236582 0.52397931 0.33317963 1 -0.041041 0 -0.090962 -0.136744 0 4.011484 0
80
+ C C46 1 0.81791339 0.49135505 0.43424759 1 -0.025773 0 -0.021777 -0.038823 0 4.006125 0
81
+ C C47 1 0.65409307 0.32104646 0.85176081 1 0.038949 0 -0.086984 -0.096601 0 4.005123 0
82
+ C C48 1 0.15512946 0.50965937 0.64266162 1 0.048051 0 0.002433 0.117311 0 3.921525 0
83
+ C C49 1 0.07140882 0.49314864 0.66513014 1 -0.083641 0 -0.096581 -0.147031 0 4.021613 0
84
+ C C50 1 0.01047791 0.48946803 0.61159396 1 -0.02155 0 -0.086358 -0.115319 0 4.015752 0
85
+ C C51 1 0.46448111 0.75300845 0.46199108 1 1.575677 0 0.229366 0.614388 0 4.153527 0
86
+ C C52 1 0.02806584 0.50386220 0.53081776 1 -0.00217 0 -0.005099 0.02554 0 3.958876 0
87
+ C C53 1 0.11218131 0.52090417 0.50610172 1 -0.028764 0 0.000916 0.071314 0 3.961278 0
88
+ C C54 1 0.96401345 0.50260349 0.47279738 1 -0.003219 0 -0.000348 0.036506 0 3.943064 0
89
+ C C55 1 0.98531436 0.52142870 0.39118261 1 -0.008719 0 -0.005504 0.082302 0 4.022915 0
90
+ C C56 1 0.06910193 0.54021977 0.36854031 1 -0.03264 0 -0.092108 -0.137521 0 4.035602 0
91
+ C C57 1 0.12956794 0.54021846 0.42313515 1 -0.011009 0 -0.09119 -0.120933 0 4.00929 0
92
+ C C58 1 0.52530405 0.46598969 0.83954785 1 -0.010853 0 -0.077675 -0.13194 0 3.947305 0
93
+ C C59 1 0.88030804 0.48489332 0.49295528 1 -0.035339 0 -0.079644 -0.13616 0 3.936995 0
94
+ C C60 1 0.83880088 0.51181431 0.35332648 1 0.001049 0 -0.088132 -0.097598 0 4.013253 0
95
+ C C61 1 0.17537999 0.52128500 0.56332042 1 -0.040073 0 -0.014775 -0.141816 0 3.884217 0
96
+ C C62 1 0.41215238 0.02400032 0.34243417 1 -0.01515 0 -0.088231 -0.12982 0 4.003661 0
97
+ C C63 1 0.55878009 0.23858848 0.54441660 1 1.56896 0 0.227923 0.608499 0 4.160281 0
98
+ C C64 1 0.45578184 0.85724203 0.44198745 1 -0.032239 0 -0.019387 -0.032624 0 4.004817 0
99
+ C C65 1 0.62288502 0.06230478 0.63370677 1 -0.01687 0 -0.083372 -0.091045 0 3.997511 0
100
+ C C66 1 0.62743611 0.96432075 0.65759411 1 -0.072061 0 -0.093934 -0.091165 0 4.064395 0
101
+ C C67 1 0.58315855 0.93806227 0.60769334 1 -0.042036 0 -0.083423 -0.117637 0 3.991501 0
102
+ C C68 1 0.53525882 0.00741232 0.53092183 1 0.018949 0 -0.000293 0.031138 0 3.939065 0
103
+ C C69 1 0.54182147 0.44523008 0.92284367 1 -0.007225 0 -0.001766 0.029718 0 3.94439 0
104
+ C C70 1 0.53129411 0.10738644 0.50564369 1 -0.031937 0 0.002667 0.067227 0 3.934673 0
105
+ C C71 1 0.49184167 0.97935662 0.47672954 1 0.018048 0 -0.000892 0.035171 0 3.941528 0
106
+ C C72 1 0.45028672 0.05120481 0.39751440 1 -0.04346 0 -0.005426 0.079305 0 4.020134 0
107
+ C C73 1 0.45018100 0.14930137 0.37400020 1 -0.028328 0 -0.090027 -0.134418 0 4.028173 0
108
+ C C74 1 0.48845222 0.17651728 0.42546499 1 -0.040102 0 -0.091648 -0.123695 0 4.002607 0
109
+ C C75 1 0.42822889 0.55663135 0.29063218 1 1.557511 0 0.22852 0.608038 0 4.161652 0
110
+ C C76 1 0.49027295 0.88306909 0.49817476 1 -0.015612 0 -0.080946 -0.140079 0 3.941793 0
111
+ C C77 1 0.41719947 0.92808603 0.36297495 1 -0.019785 0 -0.087384 -0.101162 0 4.010899 0
112
+ C C78 1 0.57359834 0.13368201 0.56017578 1 -0.02196 0 -0.013751 -0.080638 0 3.928155 0
113
+ C C79 1 0.55700208 0.43016648 0.71625730 1 1.551055 0 0.226214 0.60671 0 4.166398 0
114
+ C C80 1 0.61571990 0.35814886 0.97104309 1 0.014289 0 -0.005057 0.085112 0 4.013046 0
115
+ C C81 1 0.57934629 0.40533143 0.80433920 1 -0.057663 0 -0.02382 -0.045776 0 4.004178 0
116
+ C C82 1 0.40878872 0.58125163 0.20211299 1 0.024095 0 -0.016125 -0.019893 0 3.995655 0
117
+ C C83 1 0.67127201 0.29819612 0.93362175 1 -0.10557 0 -0.089785 -0.136094 0 3.99774 0
118
+ C C84 1 0.22099383 0.51177655 0.70322004 1 -0.033081 0 -0.160858 -0.197461 0 3.950455 0
119
+ C C85 1 0.19998736 0.48000931 0.79170577 1 0.000852 0 -0.16638 -0.091272 0 3.984768 0
120
+ C C86 1 0.27296615 0.48392626 0.84587573 1 -0.063165 0 -0.245772 -0.352523 0 3.979103 0
121
+ C C87 1 0.48653589 0.50790695 0.96065151 1 0.03548 0 -0.001006 0.036945 0 3.949744 0
122
+ C C88 1 0.50289486 0.47921188 0.04595245 1 -0.023179 0 -0.003659 0.029752 0 3.957152 0
123
+ C C89 1 0.57654664 0.39089620 0.09187731 1 -0.107762 0 -0.089907 -0.127237 0 4.023842 0
124
+ C C90 1 0.63144148 0.33347539 0.05598836 1 -0.015492 0 -0.091356 -0.136515 0 4.024671 0
125
+ O O91 1 0.50195080 0.49744929 0.50394063 1 -1.236259 0 -0.575359 -1.030679 0 2.548986 0
126
+ O O92 1 0.45045325 0.61971247 0.30737188 1 -1.167077 0 -0.315408 -0.544989 0 2.31004 0
127
+ O O93 1 0.61281670 0.37764159 0.68435806 1 -1.178785 0 -0.316656 -0.548875 0 2.321116 0
128
+ O O94 1 0.42193213 0.47594359 0.34245598 1 -1.167968 0 -0.314411 -0.544095 0 2.290883 0
129
+ O O95 1 0.48314245 0.50204725 0.68009439 1 -1.183475 0 -0.319299 -0.554246 0 2.355608 0
130
+ O O96 1 0.44708369 0.70222739 0.53208672 1 -1.174003 0 -0.316951 -0.54688 0 2.293686 0
131
+ O O97 1 0.62239816 0.25934587 0.57161814 1 -1.163109 0 -0.316864 -0.551816 0 2.292422 0
132
+ O O98 1 0.65967193 0.53146115 0.39697251 1 -1.1971 0 -0.32528 -0.56292 0 2.319318 0
133
+ O O99 1 0.30937188 0.46755955 0.50556286 1 -1.17206 0 -0.311799 -0.542268 0 2.374476 0
134
+ O O100 1 0.71980576 0.42874596 0.52835243 1 -1.172752 0 -0.316024 -0.545729 0 2.302411 0
135
+ O O101 1 0.30088337 0.58306143 0.55551957 1 -1.16516 0 -0.311641 -0.548722 0 2.327502 0
136
+ O O102 1 0.48978659 0.72338698 0.40521084 1 -1.173657 0 -0.315724 -0.547198 0 2.33675 0
137
+ O O103 1 0.48035669 0.29953511 0.50724956 1 -1.186262 0 -0.312054 -0.538408 0 2.397339 0
qmof_database/relaxed_structures/qmof-628d416.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH(CO)5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.75631226
5
+ _cell_length_b 15.23500407
6
+ _cell_length_c 15.23266714
7
+ _cell_angle_alpha 117.84482552
8
+ _cell_angle_beta 98.49302613
9
+ _cell_angle_gamma 98.51911104
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH(CO)5
12
+ _chemical_formula_sum 'Co6 H6 C30 O30'
13
+ _cell_volume 1328.25745703
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
+ Co Co0 1 0.52295531 0.40115104 0.72713050 1 1.283021 2.567056 0.640486 0.953756 2.776055 2.471294 2.542
35
+ Co Co1 1 0.79591852 0.27291729 0.67400326 1 1.277746 2.567715 0.640751 0.953657 2.777503 2.471492 2.543
36
+ Co Co2 1 0.12178688 0.32595531 0.59880818 1 1.276163 2.567221 0.6408 0.953388 2.775402 2.471219 2.542
37
+ Co Co3 1 0.47705650 0.59885378 0.27286849 1 1.282996 2.5671 0.640459 0.953767 2.776102 2.471267 2.542
38
+ Co Co4 1 0.20409623 0.72707834 0.32598311 1 1.277702 2.567734 0.640681 0.953478 2.777555 2.471573 2.543
39
+ Co Co5 1 0.87822497 0.67404645 0.40117823 1 1.276426 2.567215 0.640811 0.953502 2.775442 2.470876 2.542
40
+ H H6 1 0.18103775 0.53206540 0.55743140 1 0.123608 0.000878 0.110027 0.136971 0.000261 1.005774 0.0
41
+ H H7 1 0.62355106 0.44266430 0.97470817 1 0.089646 0.000935 0.110196 0.137522 0.000265 1.005189 0.0
42
+ H H8 1 0.64896482 0.02531939 0.46786908 1 0.107766 0.000893 0.109742 0.136894 0.000258 1.006875 0.0
43
+ H H9 1 0.81896002 0.46791414 0.44254041 1 0.123938 0.000878 0.110099 0.137155 0.000261 1.005858 0.0
44
+ H H10 1 0.37645491 0.55732290 0.02528418 1 0.08952 0.000935 0.110223 0.137525 0.000265 1.005256 0.0
45
+ H H11 1 0.35104864 0.97468237 0.53210299 1 0.107685 0.000893 0.109762 0.136921 0.000258 1.00685 0.0
46
+ C C12 1 0.74890123 0.39032849 0.56168325 1 1.508292 -0.003235 0.228342 0.63765 -0.005688 4.07971 -0.003
47
+ C C13 1 0.18722793 0.43829124 0.82859202 1 1.496748 -0.003307 0.227673 0.636597 -0.005805 4.08116 -0.003
48
+ C C14 1 0.35871335 0.17141411 0.60971071 1 1.509764 -0.003203 0.229004 0.639391 -0.005624 4.079381 -0.003
49
+ C C15 1 0.25112063 0.60966943 0.43830926 1 1.50816 -0.00323 0.22837 0.637561 -0.005682 4.0799 -0.003
50
+ C C16 1 0.81277806 0.56169596 0.17139705 1 1.497074 -0.003305 0.227752 0.636671 -0.005803 4.081084 -0.003
51
+ C C17 1 0.64130499 0.82859148 0.39026676 1 1.510261 -0.003203 0.229084 0.6398 -0.005619 4.079081 -0.003
52
+ C C18 1 0.61973385 0.44736816 0.53289417 1 -0.023823 0.0194 -0.030134 -0.143375 0.009871 3.971904 0.014
53
+ C C19 1 0.08685668 0.46703671 0.91446128 1 0.023643 0.019456 -0.03012 -0.143803 0.009976 3.969714 0.014
54
+ C C20 1 0.17245964 0.08553626 0.55258565 1 -0.007914 0.019508 -0.031194 -0.145434 0.009964 3.971836 0.014
55
+ C C21 1 0.38026285 0.55261827 0.46708473 1 -0.022986 0.019382 -0.030184 -0.143485 0.009863 3.972058 0.014
56
+ C C22 1 0.91314028 0.53294742 0.08552838 1 0.0227 0.01945 -0.030159 -0.143915 0.009972 3.969838 0.014
57
+ C C23 1 0.82754747 0.91446474 0.44738105 1 -0.007687 0.019498 -0.031045 -0.145137 0.009959 3.971265 0.014
58
+ C C24 1 0.43576307 0.46583254 0.56667894 1 0.598925 0.011575 0.074502 0.307169 0.007452 4.08606 0.006
59
+ C C25 1 0.86905431 0.43329055 0.89916754 1 0.615477 0.011815 0.074757 0.306208 0.007613 4.086627 0.007
60
+ C C26 1 0.96997269 0.10081950 0.53412673 1 0.562315 0.011991 0.075336 0.307756 0.007564 4.086056 0.007
61
+ C C27 1 0.56425748 0.53414776 0.43330067 1 0.599216 0.011579 0.074682 0.307464 0.007455 4.085756 0.006
62
+ C C28 1 0.13095583 0.56669588 0.10081554 1 0.615947 0.01182 0.074719 0.305978 0.007617 4.086892 0.007
63
+ C C29 1 0.03005201 0.89918686 0.46585283 1 0.562447 0.011996 0.075242 0.307517 0.007568 4.085991 0.007
64
+ C C30 1 0.32130521 0.51800903 0.53201610 1 -0.037341 0.021666 -0.100842 -0.203812 0.011405 3.951677 0.014
65
+ C C31 1 0.78924303 0.46799946 0.98601261 1 -0.06003 0.021787 -0.10016 -0.202051 0.011401 3.948794 0.014
66
+ C C32 1 0.80327844 0.01398019 0.48193223 1 -0.004146 0.021864 -0.099443 -0.202052 0.011558 3.951173 0.014
67
+ C C33 1 0.67870461 0.48197664 0.46795807 1 -0.037639 0.021681 -0.100919 -0.204118 0.011414 3.951977 0.014
68
+ C C34 1 0.21076370 0.53198621 0.01397514 1 -0.060611 0.021792 -0.100088 -0.201853 0.011402 3.948857 0.014
69
+ C C35 1 0.19674851 0.98602464 0.51804283 1 -0.004057 0.021867 -0.099416 -0.201862 0.011559 3.951115 0.014
70
+ C C36 1 0.73556119 0.64416741 0.90834706 1 2.158234 0.003496 0.379736 0.739017 0.001943 4.095081 0.003
71
+ C C37 1 0.82757584 0.09177004 0.73592606 1 2.13328 0.003465 0.378832 0.73812 0.001941 4.092845 0.003
72
+ C C38 1 0.09119741 0.26413374 0.35569911 1 2.119621 0.003492 0.378988 0.736911 0.001943 4.095846 0.003
73
+ C C39 1 0.26428789 0.35589180 0.09185746 1 2.146292 0.003532 0.379635 0.738421 0.001951 4.094277 0.003
74
+ C C40 1 0.17241581 0.90821180 0.26401687 1 2.133689 0.00346 0.379016 0.738405 0.001939 4.092674 0.003
75
+ C C41 1 0.90883518 0.73585883 0.64429818 1 2.120757 0.003496 0.379059 0.737105 0.001944 4.095523 0.003
76
+ O O42 1 0.68494135 0.35403673 0.61675401 1 -1.15645 0.125052 -0.317572 -0.593778 0.064244 2.680022 0.117
77
+ O O43 1 0.06827486 0.38330284 0.73724516 1 -1.157225 0.124837 -0.317111 -0.592262 0.064175 2.680271 0.117
78
+ O O44 1 0.33101837 0.26272665 0.64600452 1 -1.151507 0.124624 -0.317047 -0.593298 0.064047 2.677752 0.117
79
+ O O45 1 0.31510578 0.64598495 0.38326177 1 -1.156781 0.125058 -0.31756 -0.593589 0.064249 2.679775 0.117
80
+ O O46 1 0.93174313 0.61668436 0.26274143 1 -1.157172 0.124843 -0.317118 -0.592297 0.064175 2.680155 0.117
81
+ O O47 1 0.66900074 0.73728048 0.35397306 1 -1.1517 0.124618 -0.317002 -0.593601 0.064042 2.677685 0.117
82
+ O O48 1 0.91356973 0.37592396 0.53213970 1 -1.149531 0.066002 -0.301352 -0.548739 0.034242 2.327623 0.056
83
+ O O49 1 0.38143405 0.46789739 0.84376127 1 -1.138454 0.065892 -0.300895 -0.54884 0.034098 2.329638 0.056
84
+ O O50 1 0.53776512 0.15626879 0.62407627 1 -1.149456 0.066101 -0.302401 -0.550313 0.034318 2.328471 0.056
85
+ O O51 1 0.08644872 0.62406707 0.46784280 1 -1.149089 0.065995 -0.301443 -0.548806 0.034237 2.3278 0.056
86
+ O O52 1 0.61857718 0.53209134 0.15623150 1 -1.138573 0.065874 -0.300954 -0.548778 0.034094 2.329429 0.056
87
+ O O53 1 0.46225398 0.84373527 0.37589725 1 -1.149679 0.066104 -0.302478 -0.550467 0.034316 2.328409 0.056
88
+ O O54 1 0.36563996 0.43710801 0.62989112 1 -1.138726 0.170088 -0.34981 -0.583779 0.091551 2.576897 0.149
89
+ O O55 1 0.73577415 0.37005012 0.80723856 1 -1.137362 0.170475 -0.350566 -0.584295 0.091948 2.576844 0.149
90
+ O O56 1 0.92868561 0.19274005 0.56286259 1 -1.134883 0.170796 -0.350246 -0.584235 0.091835 2.577529 0.15
91
+ O O57 1 0.63438152 0.56288609 0.37009367 1 -1.138968 0.170119 -0.349875 -0.58391 0.091564 2.576555 0.149
92
+ O O58 1 0.26423839 0.62994704 0.19274706 1 -1.137329 0.17049 -0.350521 -0.584192 0.09195 2.576888 0.149
93
+ O O59 1 0.07133002 0.80726324 0.43712150 1 -1.134762 0.170772 -0.350213 -0.584176 0.091826 2.577661 0.15
94
+ O O60 1 0.73106337 0.70216986 0.99212757 1 -1.069779 0.003893 -0.169544 -0.339672 0.001791 2.127621 0.003
95
+ O O61 1 0.73962438 0.00793853 0.71016030 1 -1.054777 0.003874 -0.168758 -0.339059 0.001788 2.126544 0.003
96
+ O O62 1 0.02865147 0.28976161 0.29757139 1 -1.047439 0.003879 -0.169077 -0.338408 0.00179 2.128058 0.003
97
+ O O63 1 0.26872344 0.29784029 0.00809520 1 -1.072102 0.003902 -0.169216 -0.338708 0.001794 2.126788 0.003
98
+ O O64 1 0.26037640 0.99204024 0.28975490 1 -1.054877 0.003871 -0.169048 -0.339194 0.001787 2.125913 0.003
99
+ O O65 1 0.97140075 0.71023709 0.70241629 1 -1.049239 0.003879 -0.169142 -0.338486 0.001789 2.128287 0.003
100
+ O O66 1 0.74280794 0.58758673 0.82402915 1 -1.09758 0.013306 -0.164522 -0.36178 0.006281 2.248857 0.005
101
+ O O67 1 0.91879574 0.17614956 0.76365762 1 -1.087585 0.013349 -0.164326 -0.361364 0.006271 2.247185 0.005
102
+ O O68 1 0.15508917 0.23653584 0.41240041 1 -1.080612 0.013309 -0.164204 -0.360844 0.006283 2.248681 0.005
103
+ O O69 1 0.25709056 0.41252612 0.17618664 1 -1.083268 0.013295 -0.164619 -0.362028 0.006288 2.248931 0.006
104
+ O O70 1 0.08119705 0.82384377 0.23630716 1 -1.087887 0.013343 -0.164246 -0.36152 0.006269 2.247588 0.005
105
+ O O71 1 0.84492629 0.76345826 0.58758726 1 -1.080037 0.013323 -0.164197 -0.36096 0.006284 2.248073 0.005
qmof_database/relaxed_structures/qmof-639db33.cif ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH24C34(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.00209410
5
+ _cell_length_b 12.17890850
6
+ _cell_length_c 15.47467415
7
+ _cell_angle_alpha 108.41808184
8
+ _cell_angle_beta 101.08041852
9
+ _cell_angle_gamma 97.51884038
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH24C34(NO3)2
12
+ _chemical_formula_sum 'Cd2 H48 C68 N4 O12'
13
+ _cell_volume 1374.14360328
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 0.02003296 0.42303947 0.30595273 1 0 1.097182 0 1.669439 0 0 0.901013 0 2.114768 0 0 0.961119 0 2.061968 0 0 0.754593 0.858553 0 2.150638 0
49
+ Cd Cd1 1 0.97996728 0.57696217 0.69404936 1 0 1.09717 0 1.669399 0 0 0.900998 0 2.11473 0 0 0.961105 0 2.061932 0 0 0.75459 0.858537 0 2.15059 0
50
+ H H2 1 0.30293325 0.48164834 0.44772793 1 0 0.4163 0 0.833251 0 0 0.398838 0 0.888238 0 0 0.407302 0 0.878865 0 0 0.311949 0.392823 0 0.894906 0
51
+ H H3 1 0.69706472 0.51834975 0.55227112 1 0 0.416315 0 0.833261 0 0 0.398855 0 0.88824 0 0 0.407318 0 0.878868 0 0 0.311971 0.392837 0 0.894916 0
52
+ H H4 1 0.21730179 0.59099593 0.48944386 1 0 0.425652 0 0.883989 0 0 0.389607 0 0.956794 0 0 0.401475 0 0.939562 0 0 0.281105 0.381206 0 0.968972 0
53
+ H H5 1 0.78269999 0.40900218 0.51055624 1 0 0.425617 0 0.884045 0 0 0.389559 0 0.956871 0 0 0.401428 0 0.939638 0 0 0.281093 0.381157 0 0.969052 0
54
+ H H6 1 0.15846776 0.19037253 0.73737941 1 0 0.102368 0 0.955377 0 0 0.111107 0 1.020381 0 0 0.114057 0 1.020417 0 0 0.104016 0.109012 0 1.020486 0
55
+ H H7 1 0.84153428 0.80962646 0.26262093 1 0 0.102396 0 0.955372 0 0 0.111121 0 1.020388 0 0 0.114071 0 1.020423 0 0 0.10402 0.109024 0 1.02049 0
56
+ H H8 1 0.74116180 0.22316278 0.51328368 1 0 0.102496 0 0.946898 0 0 0.116788 0 1.000978 0 0 0.119833 0 0.999382 0 0 0.106199 0.114568 0 1.002227 0
57
+ H H9 1 0.25883419 0.77683263 0.48671063 1 0 0.102535 0 0.946945 0 0 0.116828 0 1.001021 0 0 0.119872 0 0.999425 0 0 0.106211 0.114602 0 1.002267 0
58
+ H H10 1 0.36190627 0.16284116 0.17366724 1 0 0.116697 0 0.955845 0 0 0.122686 0 1.020689 0 0 0.126794 0 1.017971 0 0 0.109342 0.119754 0 1.022732 0
59
+ H H11 1 0.63809503 0.83715959 0.82633281 1 0 0.116712 0 0.95581 0 0 0.122684 0 1.020677 0 0 0.12679 0 1.017961 0 0 0.109346 0.119754 0 1.022722 0
60
+ H H12 1 0.71117650 0.33859735 0.77232229 1 0 0.100888 0 0.984678 0 0 0.108273 0 1.050987 0 0 0.110822 0 1.049925 0 0 0.102543 0.106416 0 1.051774 0
61
+ H H13 1 0.28881823 0.66140247 0.22767362 1 0 0.100827 0 0.984628 0 0 0.108206 0 1.050967 0 0 0.110755 0 1.049908 0 0 0.102517 0.106348 0 1.051767 0
62
+ H H14 1 0.87800678 0.30361155 0.08081661 1 0 0.077422 0 0.956824 0 0 0.087121 0 1.020089 0 0 0.089283 0 1.018336 0 0 0.11439 0.085458 0 1.021452 0
63
+ H H15 1 0.12200055 0.69638836 0.91918774 1 0 0.077505 0 0.956723 0 0 0.08715 0 1.020035 0 0 0.089312 0 1.018283 0 0 0.114409 0.085483 0 1.0214 0
64
+ H H16 1 0.53131473 0.37312328 0.63387711 1 0 0.122223 0 0.961876 0 0 0.131391 0 1.022943 0 0 0.13492 0 1.021432 0 0 0.106218 0.128818 0 1.024185 0
65
+ H H17 1 0.46868478 0.62687569 0.36612167 1 0 0.122252 0 0.961863 0 0 0.131425 0 1.022927 0 0 0.134956 0 1.021413 0 0 0.106237 0.128857 0 1.024172 0
66
+ H H18 1 0.13790284 0.19585958 0.07804977 1 0 0.101697 0 0.951297 0 0 0.112227 0 1.012203 0 0 0.114588 0 1.011378 0 0 0.106456 0.11052 0 1.012822 0
67
+ H H19 1 0.86210071 0.80414030 0.92195224 1 0 0.101712 0 0.951233 0 0 0.112211 0 1.012164 0 0 0.114573 0 1.011339 0 0 0.106452 0.110511 0 1.012787 0
68
+ H H20 1 0.64474571 0.26666713 0.28885560 1 0 0.079448 0 0.955375 0 0 0.089433 0 1.016862 0 0 0.091864 0 1.014502 0 0 0.113728 0.087575 0 1.018721 0
69
+ H H21 1 0.35525043 0.73333360 0.71114649 1 0 0.079489 0 0.955408 0 0 0.089468 0 1.01689 0 0 0.091899 0 1.014532 0 0 0.11373 0.087612 0 1.018745 0
70
+ H H22 1 0.60504356 0.20186958 0.95554181 1 0 0.105962 0 0.948979 0 0 0.117995 0 1.006738 0 0 0.120839 0 1.006703 0 0 0.107041 0.115949 0 1.006944 0
71
+ H H23 1 0.39496790 0.79812680 0.04445888 1 0 0.105952 0 0.948971 0 0 0.11801 0 1.00669 0 0 0.120853 0 1.006664 0 0 0.107054 0.115961 0 1.006891 0
72
+ H H24 1 0.57593898 0.46864674 0.17327029 1 0 0.0967 0 0.975468 0 0 0.105402 0 1.042136 0 0 0.107512 0 1.042608 0 0 0.099134 0.103878 0 1.041884 0
73
+ H H25 1 0.42404956 0.53135396 0.82672906 1 0 0.09676 0 0.975389 0 0 0.105385 0 1.042154 0 0 0.107496 0 1.042623 0 0 0.099139 0.103862 0 1.041899 0
74
+ H H26 1 0.40253423 0.02531645 0.87130412 1 0 0.085166 0 0.980392 0 0 0.09252 0 1.049868 0 0 0.094248 0 1.050767 0 0 0.096005 0.091319 0 1.049225 0
75
+ H H27 1 0.59746368 0.97468165 0.12869751 1 0 0.085213 0 0.980312 0 0 0.092553 0 1.049797 0 0 0.094284 0 1.050691 0 0 0.096016 0.09135 0 1.049154 0
76
+ H H28 1 0.85622006 0.11503367 0.95739028 1 0 0.101267 0 0.977901 0 0 0.110671 0 1.043242 0 0 0.11308 0 1.043306 0 0 0.102479 0.108972 0 1.043305 0
77
+ H H29 1 0.14378245 0.88496710 0.04261313 1 0 0.101315 0 0.977839 0 0 0.110625 0 1.043313 0 0 0.113031 0 1.04338 0 0 0.102481 0.10893 0 1.043371 0
78
+ H H30 1 0.17872676 0.12137034 0.40823555 1 0 0.115478 0 0.944926 0 0 0.12281 0 1.009129 0 0 0.127265 0 1.00527 0 0 0.106718 0.119592 0 1.011917 0
79
+ H H31 1 0.82127843 0.87863041 0.59176103 1 0 0.115484 0 0.944922 0 0 0.122811 0 1.009135 0 0 0.127262 0 1.005274 0 0 0.106738 0.119597 0 1.011923 0
80
+ H H32 1 0.49334226 0.90887034 0.69351283 1 0 0.115577 0 0.943197 0 0 0.128468 0 0.998946 0 0 0.131489 0 0.997707 0 0 0.109697 0.126343 0 0.999883 0
81
+ H H33 1 0.50665974 0.09113308 0.30649182 1 0 0.115568 0 0.943161 0 0 0.128462 0 0.998911 0 0 0.131485 0 0.997669 0 0 0.109672 0.126335 0 0.999854 0
82
+ H H34 1 0.16964731 0.47701803 0.88811013 1 0 0.102613 0 0.975875 0 0 0.110011 0 1.043952 0 0 0.113426 0 1.041963 0 0 0.097268 0.107499 0 1.045539 0
83
+ H H35 1 0.83034199 0.52297649 0.11188649 1 0 0.102506 0 0.975935 0 0 0.109926 0 1.044003 0 0 0.113306 0 1.042059 0 0 0.09724 0.107416 0 1.045595 0
84
+ H H36 1 0.96969316 0.33172550 0.71630157 1 0 0.076256 0 0.959344 0 0 0.084875 0 1.026058 0 0 0.086974 0 1.024252 0 0 0.113073 0.083349 0 1.027284 0
85
+ H H37 1 0.03030833 0.66827615 0.28370195 1 0 0.076226 0 0.959368 0 0 0.084833 0 1.026097 0 0 0.086929 0 1.024298 0 0 0.113059 0.08331 0 1.027328 0
86
+ H H38 1 0.32836989 0.50707377 0.61948126 1 0 0.078688 0 0.935112 0 0 0.09015 0 0.995752 0 0 0.092595 0 0.993064 0 0 0.117386 0.088309 0 0.997771 0
87
+ H H39 1 0.67163343 0.49292964 0.38052095 1 0 0.078687 0 0.935136 0 0 0.090124 0 0.995794 0 0 0.092569 0 0.993108 0 0 0.117373 0.088282 0 0.997816 0
88
+ H H40 1 0.90903366 0.21739468 0.81865579 1 0 0.112721 0 0.957219 0 0 0.125795 0 1.012277 0 0 0.128548 0 1.0122 0 0 0.10684 0.123864 0 1.012419 0
89
+ H H41 1 0.09096564 0.78260782 0.18134254 1 0 0.112701 0 0.957273 0 0 0.125761 0 1.012334 0 0 0.128512 0 1.012263 0 0 0.106824 0.12383 0 1.012479 0
90
+ H H42 1 0.29026431 0.03305240 0.65360719 1 0 0.087196 0 0.990354 0 0 0.09577 0 1.057027 0 0 0.097384 0 1.057886 0 0 0.098186 0.094591 0 1.056514 0
91
+ H H43 1 0.70973725 0.96694924 0.34639310 1 0 0.08722 0 0.990339 0 0 0.095777 0 1.057056 0 0 0.097393 0 1.057915 0 0 0.09819 0.094613 0 1.056495 0
92
+ H H44 1 0.05738884 0.43509174 0.01499719 1 0 0.091138 0 0.975131 0 0 0.101755 0 1.038679 0 0 0.104504 0 1.03742 0 0 0.098293 0.09976 0 1.039683 0
93
+ H H45 1 0.94259635 0.56489745 0.98499704 1 0 0.091123 0 0.975259 0 0 0.101736 0 1.03882 0 0 0.104487 0 1.037559 0 0 0.098282 0.099745 0 1.039828 0
94
+ H H46 1 0.71492090 0.05552379 0.57149243 1 0 0.095028 0 0.963141 0 0 0.106006 0 1.023305 0 0 0.108066 0 1.024336 0 0 0.099709 0.104538 0 1.022667 0
95
+ H H47 1 0.28508216 0.94447431 0.42850716 1 0 0.095051 0 0.963092 0 0 0.106012 0 1.02327 0 0 0.108073 0 1.0243 0 0 0.09971 0.104538 0 1.022633 0
96
+ H H48 1 0.11857907 0.94393618 0.75138632 1 0 0.116808 0 0.951003 0 0 0.12534 0 1.014894 0 0 0.127699 0 1.01487 0 0 0.10631 0.123634 0 1.015056 0
97
+ H H49 1 0.88141964 0.05606457 0.24861540 1 0 0.116793 0 0.950973 0 0 0.125327 0 1.014864 0 0 0.127686 0 1.014838 0 0 0.106301 0.123616 0 1.015028 0
98
+ C C50 1 0.97517686 0.27949951 0.41781795 1 0 0.638316 0 3.921676 0 0 0.586039 0 4.216079 0 0 0.620301 0 4.210776 0 0 0.198908 0.5629 0 4.218715 0
99
+ C C51 1 0.02482314 0.72049681 0.58218088 1 0 0.638469 0 3.921591 0 0 0.586156 0 4.216046 0 0 0.620418 0 4.210743 0 0 0.198936 0.563008 0 4.21869 0
100
+ C C52 1 0.36370476 0.27005077 0.68898317 1 0 0.113467 0 3.757815 0 0 0.125426 0 3.987104 0 0 0.131145 0 4.008916 0 0 0.016067 0.121767 0 3.9723 0
101
+ C C53 1 0.63629805 0.72995088 0.31101855 1 0 0.113478 0 3.757802 0 0 0.125437 0 3.987075 0 0 0.131154 0 4.008889 0 0 0.016098 0.12178 0 3.972269 0
102
+ C C54 1 0.20000372 0.25785286 0.70911321 1 0 -0.156234 0 3.699737 0 0 -0.173624 0 3.947548 0 0 -0.181414 0 3.968142 0 0 -0.081571 -0.168691 0 3.93389 0
103
+ C C55 1 0.79999884 0.74214789 0.29088762 1 0 -0.156273 0 3.69981 0 0 -0.173651 0 3.947609 0 0 -0.181441 0 3.968203 0 0 -0.081579 -0.168709 0 3.933942 0
104
+ C C56 1 0.31083189 0.45186030 0.10281083 1 0 -0.059348 0 3.777351 0 0 -0.034968 0 4.012104 0 0 -0.041887 0 4.03394 0 0 -0.023471 -0.030568 0 3.997436 0
105
+ C C57 1 0.68916025 0.54813510 0.89718437 1 0 -0.059462 0 3.77754 0 0 -0.035045 0 4.012236 0 0 -0.042036 0 4.034162 0 0 -0.023478 -0.030636 0 3.997559 0
106
+ C C58 1 0.83151425 0.16328116 0.50401110 1 0 -0.079222 0 3.754269 0 0 -0.103718 0 4.004652 0 0 -0.104593 0 4.025693 0 0 -0.088523 -0.102967 0 3.990346 0
107
+ C C59 1 0.16848427 0.83671426 0.49598477 1 0 -0.07919 0 3.754287 0 0 -0.103686 0 4.004678 0 0 -0.104559 0 4.025716 0 0 -0.088516 -0.10292 0 3.990348 0
108
+ C C60 1 0.48500768 0.19505792 0.70967964 1 0 0.018455 0 3.786147 0 0 0.034097 0 4.014427 0 0 0.030899 0 4.037763 0 0 -0.016648 0.036126 0 3.998525 0
109
+ C C61 1 0.51499668 0.80494461 0.29032181 1 0 0.018342 0 3.786244 0 0 0.034024 0 4.014469 0 0 0.030824 0 4.037807 0 0 -0.016766 0.036054 0 3.998562 0
110
+ C C62 1 0.29097306 0.11854194 0.98275518 1 0 0.030828 0 3.775092 0 0 0.045675 0 4.006026 0 0 0.043151 0 4.029855 0 0 -0.010575 0.047298 0 3.989776 0
111
+ C C63 1 0.70903206 0.88145882 0.01724527 1 0 0.030936 0 3.774899 0 0 0.045682 0 4.005999 0 0 0.043158 0 4.02983 0 0 -0.010534 0.0473 0 3.989759 0
112
+ C C64 1 0.47311160 0.19028022 0.14890548 1 0 -0.142729 0 3.686406 0 0 -0.161257 0 3.941317 0 0 -0.167303 0 3.958536 0 0 -0.077458 -0.157545 0 3.930026 0
113
+ C C65 1 0.52689122 0.80972142 0.85109559 1 0 -0.142785 0 3.686382 0 0 -0.16128 0 3.941299 0 0 -0.167327 0 3.958518 0 0 -0.077457 -0.157566 0 3.930012 0
114
+ C C66 1 0.97393811 0.02884168 0.84724870 1 0 0.268413 0 3.786183 0 0 0.259423 0 4.046125 0 0 0.269141 0 4.06198 0 0 0.083071 0.252811 0 4.035241 0
115
+ C C67 1 0.02606370 0.97116084 0.15275248 1 0 0.268329 0 3.786347 0 0 0.259364 0 4.046204 0 0 0.26911 0 4.062053 0 0 0.083075 0.252757 0 4.035318 0
116
+ C C68 1 0.66124889 0.24457919 0.75476460 1 0 -0.073794 0 3.73039 0 0 -0.091763 0 3.975356 0 0 -0.091075 0 3.995063 0 0 -0.084226 -0.091949 0 3.961846 0
117
+ C C69 1 0.33875271 0.75542243 0.24523311 1 0 -0.073668 0 3.730327 0 0 -0.091632 0 3.975249 0 0 -0.090942 0 3.994956 0 0 -0.084169 -0.091823 0 3.961749 0
118
+ C C70 1 0.45852602 0.17116236 0.05325910 1 0 0.108007 0 3.758028 0 0 0.116986 0 3.991333 0 0 0.122405 0 4.012561 0 0 0.014315 0.113502 0 3.976954 0
119
+ C C71 1 0.54147883 0.82883753 0.94674175 1 0 0.108122 0 3.757967 0 0 0.117074 0 3.99138 0 0 0.122493 0 4.012609 0 0 0.014323 0.113588 0 3.977005 0
120
+ C C72 1 0.76168146 0.26736524 0.09762055 1 0 0.12357 0 3.732541 0 0 0.093232 0 3.986634 0 0 0.100694 0 4.004801 0 0 0.039935 0.088371 0 3.974317 0
121
+ C C73 1 0.23832462 0.73263466 0.90238302 1 0 0.123429 0 3.73265 0 0 0.093157 0 3.986707 0 0 0.100622 0 4.004872 0 0 0.039907 0.088306 0 3.97438 0
122
+ C C74 1 0.40817730 0.35944549 0.65316927 1 0 -0.159112 0 3.680637 0 0 -0.177838 0 3.929212 0 0 -0.185974 0 3.949418 0 0 -0.081688 -0.172666 0 3.915818 0
123
+ C C75 1 0.59182350 0.64055349 0.34682899 1 0 -0.159165 0 3.680735 0 0 -0.177909 0 3.92932 0 0 -0.186044 0 3.949525 0 0 -0.081721 -0.17274 0 3.915929 0
124
+ C C76 1 0.13480315 0.14169835 0.00638371 1 0 -0.075479 0 3.730102 0 0 -0.095966 0 3.978914 0 0 -0.096815 0 4.00062 0 0 -0.082871 -0.095192 0 3.964102 0
125
+ C C77 1 0.86520322 0.85830242 0.99361816 1 0 -0.075643 0 3.730132 0 0 -0.096064 0 3.978978 0 0 -0.096914 0 4.000683 0 0 -0.08295 -0.095304 0 3.964184 0
126
+ C C78 1 0.55808241 0.49879932 0.04114145 1 0 0.057449 0 3.78309 0 0 0.07569 0 4.005107 0 0 0.075362 0 4.028516 0 0 -0.009372 0.075902 0 3.989176 0
127
+ C C79 1 0.44190437 0.50119960 0.95885534 1 0 0.057198 0 3.783303 0 0 0.075516 0 4.005221 0 0 0.075185 0 4.028639 0 0 -0.009365 0.075728 0 3.989287 0
128
+ C C80 1 0.63068936 0.24810799 0.21381408 1 0 0.130599 0 3.714104 0 0 0.098227 0 3.972481 0 0 0.105533 0 3.990128 0 0 0.042597 0.093498 0 3.960513 0
129
+ C C81 1 0.36931089 0.75189364 0.78618801 1 0 0.130563 0 3.714168 0 0 0.098209 0 3.972519 0 0 0.105514 0 3.990167 0 0 0.042577 0.093473 0 3.960548 0
130
+ C C82 1 0.23514363 0.43501526 0.18042219 1 0 0.613793 0 3.956738 0 0 0.565923 0 4.250964 0 0 0.600008 0 4.244168 0 0 0.189081 0.542822 0 4.254625 0
131
+ C C83 1 0.76484722 0.56498456 0.81957589 1 0 0.613769 0 3.956877 0 0 0.565888 0 4.251101 0 0 0.599993 0 4.244306 0 0 0.18902 0.542781 0 4.254768 0
132
+ C C84 1 0.71251450 0.05545210 0.75954873 1 0 0.272696 0 3.805713 0 0 0.260855 0 4.072408 0 0 0.272675 0 4.087175 0 0 0.085853 0.252822 0 4.062253 0
133
+ C C85 1 0.28748397 0.94455218 0.24045383 1 0 0.272731 0 3.805456 0 0 0.260742 0 4.072317 0 0 0.27259 0 4.087078 0 0 0.085768 0.252717 0 4.062151 0
134
+ C C86 1 0.60922117 0.21005525 0.02823273 1 0 -0.16358 0 3.707752 0 0 -0.178971 0 3.953713 0 0 -0.186201 0 3.973353 0 0 -0.084407 -0.174339 0 3.940616 0
135
+ C C87 1 0.39078521 0.78994552 0.97176850 1 0 -0.163645 0 3.707851 0 0 -0.179034 0 3.953795 0 0 -0.18627 0 3.973436 0 0 -0.084446 -0.174406 0 3.940697 0
136
+ C C88 1 0.48833812 0.47183226 0.11125848 1 0 -0.113739 0 3.707255 0 0 -0.144118 0 3.953593 0 0 -0.144199 0 3.974509 0 0 -0.083993 -0.143835 0 3.939364 0
137
+ C C89 1 0.51165583 0.52816934 0.88873907 1 0 -0.113662 0 3.70727 0 0 -0.144001 0 3.953578 0 0 -0.144055 0 3.97451 0 0 -0.084007 -0.143719 0 3.939343 0
138
+ C C90 1 0.28368443 0.04695851 0.89044856 1 0 -0.085427 0 3.746706 0 0 -0.103906 0 3.992496 0 0 -0.104916 0 4.014609 0 0 -0.087353 -0.102984 0 3.977336 0
139
+ C C91 1 0.71631659 0.95304135 0.10955189 1 0 -0.085549 0 3.746704 0 0 -0.103975 0 3.992538 0 0 -0.104985 0 4.014654 0 0 -0.087375 -0.103051 0 3.977376 0
140
+ C C92 1 0.96344517 0.18189688 0.45741714 1 0 -0.06836 0 3.768056 0 0 -0.045622 0 4.006767 0 0 -0.053584 0 4.0301 0 0 -0.021767 -0.04046 0 3.990984 0
141
+ C C93 1 0.03655384 0.81810032 0.54258051 1 0 -0.068417 0 3.768089 0 0 -0.04565 0 4.006791 0 0 -0.053614 0 4.030126 0 0 -0.021713 -0.04049 0 3.991013 0
142
+ C C94 1 0.97711631 0.09757188 0.93904658 1 0 -0.181102 0 3.780639 0 0 -0.200789 0 4.032123 0 0 -0.206185 0 4.05361 0 0 -0.100301 -0.197138 0 4.017549 0
143
+ C C95 1 0.02288776 0.90242978 0.06095592 1 0 -0.181014 0 3.780669 0 0 -0.200647 0 4.032154 0 0 -0.206036 0 4.05363 0 0 -0.100286 -0.197004 0 4.017587 0
144
+ C C96 1 0.07897395 0.10612049 0.44462551 1 0 -0.103003 0 3.681346 0 0 -0.135504 0 3.932375 0 0 -0.134081 0 3.948905 0 0 -0.077229 -0.136191 0 3.921085 0
145
+ C C97 1 0.92103117 0.89388028 0.55537494 1 0 -0.102994 0 3.681364 0 0 -0.135493 0 3.932425 0 0 -0.134064 0 3.948953 0 0 -0.077282 -0.136193 0 3.921148 0
146
+ C C98 1 0.53858926 0.00359302 0.71201563 1 0 -0.184567 0 3.755569 0 0 -0.206448 0 4.012176 0 0 -0.211842 0 4.030653 0 0 -0.102864 -0.202849 0 3.99967 0
147
+ C C99 1 0.46140613 0.99640948 0.28798681 1 0 -0.184493 0 3.75548 0 0 -0.206333 0 4.012103 0 0 -0.211726 0 4.030573 0 0 -0.10279 -0.202745 0 3.999608 0
148
+ C C100 1 0.25981004 0.47601114 0.95027299 1 0 -0.123087 0 3.751411 0 0 -0.140914 0 4.000129 0 0 -0.14371 0 4.020673 0 0 -0.095409 -0.138963 0 3.986219 0
149
+ C C101 1 0.74017849 0.52398513 0.04972398 1 0 -0.122925 0 3.751217 0 0 -0.140749 0 3.999935 0 0 -0.143519 0 4.020497 0 0 -0.09536 -0.138799 0 3.986036 0
150
+ C C102 1 0.09425436 0.33648363 0.69776719 1 0 0.127726 0 3.73593 0 0 0.097653 0 3.989884 0 0 0.105485 0 4.008465 0 0 0.040972 0.092568 0 3.977278 0
151
+ C C103 1 0.90574770 0.66351978 0.30223489 1 0 0.127872 0 3.736148 0 0 0.09781 0 3.990083 0 0 0.105642 0 4.008661 0 0 0.041028 0.092714 0 3.97749 0
152
+ C C104 1 0.29426643 0.43431783 0.64382706 1 0 0.137285 0 3.714116 0 0 0.102983 0 3.97598 0 0 0.111289 0 3.993254 0 0 0.045413 0.097538 0 3.964282 0
153
+ C C105 1 0.70573638 0.56568381 0.35617466 1 0 0.137322 0 3.71408 0 0 0.103049 0 3.975961 0 0 0.111355 0 3.993234 0 0 0.045439 0.097609 0 3.964267 0
154
+ C C106 1 0.06710575 0.00932442 0.47662516 1 0 0.049464 0 3.789638 0 0 0.066153 0 4.0185 0 0 0.065871 0 4.041801 0 0 -0.008466 0.066321 0 4.002678 0
155
+ C C107 1 0.93289888 0.99067457 0.52337351 1 0 0.049427 0 3.789555 0 0 0.066062 0 4.018457 0 0 0.065778 0 4.041758 0 0 -0.008459 0.066241 0 4.002632 0
156
+ C C108 1 0.77412561 0.17642055 0.78114569 1 0 -0.204616 0 3.774862 0 0 -0.223541 0 4.026281 0 0 -0.229741 0 4.046175 0 0 -0.108528 -0.219379 0 4.012778 0
157
+ C C109 1 0.22587465 0.82358108 0.21885576 1 0 -0.204633 0 3.774828 0 0 -0.223514 0 4.026283 0 0 -0.229711 0 4.046169 0 0 -0.108503 -0.219354 0 4.012779 0
158
+ C C110 1 0.42592574 0.07371357 0.68932158 1 0 -0.085467 0 3.768562 0 0 -0.103915 0 4.015076 0 0 -0.103345 0 4.035935 0 0 -0.087659 -0.10404 0 4.000794 0
159
+ C C111 1 0.57407455 0.92628806 0.31067793 1 0 -0.085478 0 3.768648 0 0 -0.103957 0 4.015172 0 0 -0.103387 0 4.036034 0 0 -0.087608 -0.104076 0 4.000886 0
160
+ C C112 1 0.19669168 0.45292661 0.02072965 1 0 -0.086133 0 3.766816 0 0 -0.110177 0 4.016056 0 0 -0.110926 0 4.036609 0 0 -0.097206 -0.109541 0 4.002129 0
161
+ C C113 1 0.80329684 0.54706967 0.97926796 1 0 -0.086117 0 3.766982 0 0 -0.110183 0 4.016214 0 0 -0.11091 0 4.036774 0 0 -0.097186 -0.109555 0 4.002293 0
162
+ C C114 1 0.81682315 0.07002844 0.53615170 1 0 -0.109794 0 3.739713 0 0 -0.127768 0 3.988834 0 0 -0.130878 0 4.010348 0 0 -0.087157 -0.125655 0 3.97423 0
163
+ C C115 1 0.18317893 0.92997054 0.46384670 1 0 -0.109891 0 3.739772 0 0 -0.127879 0 3.988923 0 0 -0.130988 0 4.010435 0 0 -0.087169 -0.12576 0 3.974306 0
164
+ C C116 1 0.12596633 0.00115995 0.82270440 1 0 -0.16634 0 3.737811 0 0 -0.187906 0 3.991637 0 0 -0.192439 0 4.011545 0 0 -0.098727 -0.184855 0 3.978159 0
165
+ C C117 1 0.87403522 0.99884169 0.17729653 1 0 -0.166228 0 3.737898 0 0 -0.187808 0 3.991694 0 0 -0.192338 0 4.011593 0 0 -0.098709 -0.184757 0 3.978214 0
166
+ N N118 1 0.77356816 0.28739915 0.18957503 1 0 -0.351786 0 3.239353 0 0 -0.277189 0 3.508622 0 0 -0.297802 0 3.52832 0 0 -0.333691 -0.263149 0 3.494895 0
167
+ N N119 1 0.22643362 0.71260337 0.81042745 1 0 -0.351706 0 3.23938 0 0 -0.27712 0 3.50862 0 0 -0.297734 0 3.528318 0 0 -0.333638 -0.263084 0 3.494893 0
168
+ N N120 1 0.14052533 0.42519221 0.66711371 1 0 -0.353681 0 3.246567 0 0 -0.279035 0 3.519923 0 0 -0.300219 0 3.538945 0 0 -0.336528 -0.26465 0 3.506686 0
169
+ N N121 1 0.85948105 0.57481299 0.33288990 1 0 -0.35379 0 3.246638 0 0 -0.279152 0 3.51999 0 0 -0.300334 0 3.539008 0 0 -0.336574 -0.264769 0 3.506762 0
170
+ O O122 1 0.26408446 0.54871406 0.43471532 1 0 -0.816198 0 1.829701 0 0 -0.759392 0 2.015223 0 0 -0.780456 0 1.985678 0 0 -0.579301 -0.744494 0 2.035654 0
171
+ O O123 1 0.73591633 0.45128492 0.56528360 1 0 -0.816182 0 1.829738 0 0 -0.759372 0 2.015266 0 0 -0.78043 0 1.985718 0 0 -0.579314 -0.744471 0 2.035702 0
172
+ O O124 1 0.81729782 0.98049894 0.77904491 1 0 -0.292905 0 2.341623 0 0 -0.222995 0 2.565862 0 0 -0.241198 0 2.567298 0 0 -0.149459 -0.210087 0 2.56443 0
173
+ O O125 1 0.18270038 0.01950446 0.22095805 1 0 -0.29297 0 2.341558 0 0 -0.222956 0 2.565762 0 0 -0.241231 0 2.567247 0 0 -0.149423 -0.210052 0 2.564328 0
174
+ O O126 1 0.09367269 0.47495643 0.18703368 1 0 -0.670009 0 2.002607 0 0 -0.599156 0 2.253753 0 0 -0.630003 0 2.243952 0 0 -0.344097 -0.57728 0 2.259407 0
175
+ O O127 1 0.90632249 0.52504960 0.81296831 1 0 -0.669992 0 2.002614 0 0 -0.599143 0 2.253743 0 0 -0.629999 0 2.243954 0 0 -0.344045 -0.577262 0 2.259393 0
176
+ O O128 1 0.30526866 0.38683855 0.23461741 1 0 -0.612866 0 1.905815 0 0 -0.559794 0 2.125621 0 0 -0.585289 0 2.118702 0 0 -0.32707 -0.541734 0 2.129645 0
177
+ O O129 1 0.69472269 0.61315862 0.76538007 1 0 -0.612824 0 1.905917 0 0 -0.559722 0 2.125677 0 0 -0.585215 0 2.118751 0 0 -0.327041 -0.541666 0 2.129707 0
178
+ O O130 1 0.09438558 0.28919660 0.37482576 1 0 -0.628144 0 1.979551 0 0 -0.563974 0 2.219015 0 0 -0.592271 0 2.207832 0 0 -0.330601 -0.544293 0 2.225918 0
179
+ O O131 1 0.90561368 0.71080149 0.62517213 1 0 -0.628186 0 1.979505 0 0 -0.564002 0 2.218987 0 0 -0.5923 0 2.207806 0 0 -0.330587 -0.544318 0 2.225894 0
180
+ O O132 1 0.86354813 0.34586507 0.42408652 1 0 -0.666238 0 2.001144 0 0 -0.604072 0 2.236041 0 0 -0.631196 0 2.224369 0 0 -0.326692 -0.584944 0 2.243212 0
181
+ O O133 1 0.13645471 0.65413215 0.57591153 1 0 -0.666312 0 2.001024 0 0 -0.604156 0 2.235953 0 0 -0.631275 0 2.224276 0 0 -0.326755 -0.585042 0 2.243172 0
qmof_database/relaxed_structures/qmof-6b4d8f7.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH22C16S2(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.63014353
5
+ _cell_length_b 9.73895807
6
+ _cell_length_c 10.34230000
7
+ _cell_angle_alpha 89.36914853
8
+ _cell_angle_beta 78.83952187
9
+ _cell_angle_gamma 87.59684324
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH22C16S2(NO4)2
12
+ _chemical_formula_sum 'Mn2 H44 C32 S4 N4 O16'
13
+ _cell_volume 950.79466547
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.49647432 0.00356205 0.75038878 1 1.585515 -4.585426 0.626337 1.152622 -4.680606 2.21355 -4.527
35
+ Mn Mn1 1 0.50347690 0.99645332 0.24965118 1 1.585853 4.587683 0.626244 1.153384 4.682582 2.204983 4.528
36
+ H H2 1 0.15171113 0.86597909 0.81699188 1 0.112654 0.000124 0.111028 0.116489 0.000374 1.022174 0.0
37
+ H H3 1 0.84811326 0.13339910 0.18218220 1 0.116478 -0.000125 0.111345 0.116962 -0.000379 1.021017 0.0
38
+ H H4 1 0.08601816 0.03616519 0.20802484 1 0.101515 -3.2e-05 0.11007 0.118286 -0.000254 1.005873 0.0
39
+ H H5 1 0.91387332 0.96343087 0.79102563 1 0.105151 2.9e-05 0.110292 0.118574 0.00025 1.005639 0.0
40
+ H H6 1 0.83632994 0.86826472 0.39514216 1 0.12001 -4.4e-05 0.110914 0.117708 -0.00034 1.014875 0.0
41
+ H H7 1 0.16377761 0.13198600 0.60578574 1 0.111725 3.9e-05 0.111203 0.118336 0.000341 1.014677 0.0
42
+ H H8 1 0.92689531 0.23706238 0.58143145 1 0.062094 4e-05 0.105086 0.102766 5.4e-05 1.02086 0.0
43
+ H H9 1 0.07313876 0.76314826 0.41956619 1 0.066196 -4.1e-05 0.105273 0.102331 -5.4e-05 1.020714 0.0
44
+ H H10 1 0.51425166 0.37654964 0.67609085 1 0.067218 -0.000225 0.106091 0.128869 0.000138 0.993438 0.0
45
+ H H11 1 0.48562685 0.62307828 0.32369163 1 0.067849 0.00022 0.106084 0.129181 -0.000141 0.993427 0.0
46
+ H H12 1 0.55327607 0.36418832 0.83476488 1 0.109822 -0.000133 0.102822 0.131143 -7.1e-05 1.023014 0.0
47
+ H H13 1 0.44699951 0.63558759 0.16486908 1 0.105284 0.00013 0.102925 0.13142 6.9e-05 1.022578 0.0
48
+ H H14 1 0.43689763 0.61390286 0.73649290 1 0.077974 -1.5e-05 0.097726 0.107171 0.000217 1.005003 0.0
49
+ H H15 1 0.56323464 0.38588333 0.26337951 1 0.076278 1.4e-05 0.097825 0.107232 -0.000218 1.004937 0.0
50
+ H H16 1 0.42156956 0.57494846 0.90581967 1 0.034908 -3e-05 0.091684 0.091747 0.000126 1.012498 0.0
51
+ H H17 1 0.57872510 0.42477607 0.09401830 1 0.03486 3e-05 0.09168 0.091899 -0.000127 1.012092 0.0
52
+ H H18 1 0.17975604 0.57492482 0.91251258 1 0.066354 -0.000246 0.098652 0.072925 -0.000122 1.026408 0.0
53
+ H H19 1 0.82056728 0.42487370 0.08763854 1 0.021534 0.000253 0.098679 0.072754 0.000123 1.025771 0.0
54
+ H H20 1 0.20059455 0.55780725 0.73879423 1 0.090769 -0.000423 0.099857 0.084352 -0.000239 1.022126 0.0
55
+ H H21 1 0.79938640 0.44213002 0.26135624 1 0.0906 0.000417 0.099965 0.084108 0.000235 1.022011 0.0
56
+ H H22 1 0.03021185 0.33486461 0.78625244 1 0.049095 -0.000403 0.102183 0.113751 -0.000242 1.007294 0.0
57
+ H H23 1 0.96988868 0.66474379 0.21377643 1 0.049329 0.000401 0.102106 0.113645 0.000241 1.007008 0.0
58
+ H H24 1 0.02201971 0.35136658 0.95821038 1 0.06177 -0.000267 0.100127 0.106888 -0.000162 1.03016 0.0
59
+ H H25 1 0.97812706 0.64809793 0.04185323 1 0.059944 0.000266 0.10038 0.107403 0.000161 1.029831 0.0
60
+ H H26 1 0.10341571 0.20040491 0.87447234 1 0.08713 -0.000235 0.108502 0.126455 0.00017 1.047437 0.0
61
+ H H27 1 0.89695517 0.79929392 0.12539567 1 0.09099 0.000232 0.108437 0.126858 -0.000169 1.04719 0.0
62
+ H H28 1 0.62731666 0.67418435 0.90265491 1 0.071647 -0.000178 0.109798 0.132227 -2.3e-05 0.97771 0.0
63
+ H H29 1 0.37248676 0.32589782 0.09742163 1 0.073195 0.000175 0.109979 0.132342 2.2e-05 0.977502 0.0
64
+ H H30 1 0.75095471 0.80384052 0.88153749 1 0.090612 -1.5e-05 0.104623 0.129343 0.000181 1.022599 0.0
65
+ H H31 1 0.24879800 0.19628995 0.11852545 1 0.090358 1.2e-05 0.104607 0.129493 -0.00018 1.022112 0.0
66
+ H H32 1 0.83574988 0.52200484 0.89656350 1 0.040205 -3.3e-05 0.096363 0.098799 -2.3e-05 1.025843 0.0
67
+ H H33 1 0.16421951 0.47818319 0.10348396 1 0.038818 3.2e-05 0.096577 0.099248 2.3e-05 1.025881 0.0
68
+ H H34 1 0.94715814 0.64433959 0.80433824 1 0.049422 -1e-06 0.092472 0.088806 5e-06 1.001943 0.0
69
+ H H35 1 0.05267063 0.35594607 0.19573839 1 0.049827 -0.0 0.092324 0.088825 -6e-06 1.001666 0.0
70
+ H H36 1 0.93353313 0.50421411 0.62216331 1 0.010021 -0.000347 0.098642 0.06832 -0.000208 1.000329 0.0
71
+ H H37 1 0.06646430 0.49603763 0.37788134 1 0.008389 0.000347 0.098647 0.068517 0.000208 1.000047 0.0
72
+ H H38 1 0.77384108 0.43006365 0.70416007 1 0.066968 -0.000355 0.107716 0.094024 -0.000172 0.99459 0.0
73
+ H H39 1 0.22617760 0.57005963 0.29581924 1 0.065263 0.000357 0.107776 0.093916 0.000172 0.994226 0.0
74
+ H H40 1 0.81981165 0.61534063 0.41931767 1 0.027548 -0.000258 0.098154 0.098695 -0.000143 1.029989 0.0
75
+ H H41 1 0.17978939 0.38510124 0.58063207 1 0.02667 0.00026 0.098315 0.099035 0.000143 1.029997 0.0
76
+ H H42 1 0.64591128 0.69108611 0.47438049 1 0.104532 -0.000274 0.116866 0.137608 -4e-05 1.004533 0.0
77
+ H H43 1 0.35383787 0.30945854 0.52592439 1 0.106636 0.000272 0.116973 0.13801 3.9e-05 1.003601 0.0
78
+ H H44 1 0.67845686 0.50759939 0.48477956 1 0.123988 -0.000254 0.108948 0.136461 -0.000132 0.999891 0.0
79
+ H H45 1 0.32105688 0.49290517 0.51518333 1 0.081358 0.000261 0.108616 0.135892 0.000132 0.999367 0.0
80
+ C C46 1 0.13147144 0.94617867 0.01392263 1 -0.168736 0.002697 -0.011272 -0.082316 0.002429 3.964444 0.002
81
+ C C47 1 0.86841265 0.05346776 0.98518473 1 -0.165648 -0.002763 -0.010993 -0.081699 -0.002479 3.964582 -0.002
82
+ C C48 1 0.08434112 0.92362244 0.89664011 1 0.05078 0.00096 -0.077723 -0.084755 0.001019 3.961206 0.001
83
+ C C49 1 0.91555334 0.07595307 0.10245934 1 -0.006883 -0.000991 -0.078629 -0.08558 -0.00104 3.962614 -0.001
84
+ C C50 1 0.04802028 0.02175050 0.11676112 1 -0.034654 -0.000262 -0.08159 -0.094768 -0.000412 3.975111 0.0
85
+ C C51 1 0.95185387 0.97788050 0.88231048 1 -0.109399 0.000248 -0.08263 -0.095865 0.000396 3.974884 0.0
86
+ C C52 1 0.86906337 0.05734531 0.48728496 1 -0.157065 0.002875 -0.01242 -0.07634 0.0026 3.945185 0.002
87
+ C C53 1 0.13117640 0.94303387 0.51331417 1 -0.16192 -0.002941 -0.012066 -0.076094 -0.002649 3.946105 -0.002
88
+ C C54 1 0.90874510 0.92420207 0.44172377 1 0.027538 -0.000483 -0.082853 -0.087395 -0.000451 3.978511 0.0
89
+ C C55 1 0.09143420 0.07612984 0.55902889 1 -0.052309 0.000476 -0.082049 -0.086499 0.000439 3.978199 0.0
90
+ C C56 1 0.95987989 0.13359128 0.54592699 1 0.012575 0.00054 -0.083357 -0.089144 0.000547 3.976125 0.0
91
+ C C57 1 0.04027543 0.86670671 0.45487772 1 -0.065997 -0.000562 -0.08249 -0.087054 -0.00056 3.975834 0.0
92
+ C C58 1 0.34770232 0.29781250 0.81767433 1 1.321088 -0.008208 0.253707 0.486993 -0.007606 4.03865 -0.008
93
+ C C59 1 0.65237502 0.70199630 0.18244850 1 1.313868 0.008151 0.25346 0.487516 0.007526 4.037424 0.008
94
+ C C60 1 0.46861702 0.39314720 0.78106679 1 -0.061814 -0.001054 -0.16312 -0.305297 -0.000591 3.916481 -0.001
95
+ C C61 1 0.53149007 0.60660816 0.21874955 1 -0.055504 0.001058 -0.162924 -0.305598 0.000593 3.91761 0.001
96
+ C C62 1 0.40064187 0.53732392 0.81226151 1 -0.019674 -0.000148 -0.162676 -0.152275 5.7e-05 3.887767 0.0
97
+ C C63 1 0.59951309 0.46245097 0.18760112 1 -0.018976 0.000148 -0.162793 -0.153285 -5.6e-05 3.888302 0.0
98
+ C C64 1 0.24040000 0.52018681 0.82594091 1 0.244052 -0.000552 -0.060893 -0.066172 -0.000585 3.866781 0.0
99
+ C C65 1 0.75971216 0.47964973 0.17410090 1 0.287432 0.00054 -0.060293 -0.064438 0.000581 3.86454 0.0
100
+ C C66 1 0.08764762 0.31169278 0.86654842 1 0.291653 -0.000139 -0.13562 -0.266379 -0.0001 3.925903 0.0
101
+ C C67 1 0.91251845 0.68799372 0.13344366 1 0.290227 0.000138 -0.135542 -0.266863 9.8e-05 3.925619 0.0
102
+ C C68 1 0.69122236 0.73257074 0.70337524 1 1.35956 -0.006857 0.256076 0.485701 -0.006637 4.042614 -0.007
103
+ C C69 1 0.30858698 0.26752171 0.29665759 1 1.35895 0.006845 0.255814 0.485436 0.006619 4.041978 0.007
104
+ C C70 1 0.72476051 0.70839997 0.83864274 1 -0.004462 -0.000963 -0.15654 -0.287223 -0.000544 3.892171 -0.001
105
+ C C71 1 0.27503900 0.29169967 0.16143239 1 -0.005613 0.000965 -0.156154 -0.286763 0.000546 3.892128 0.001
106
+ C C72 1 0.84402884 0.59680070 0.81612858 1 -0.048922 -0.000119 -0.159991 -0.159229 -0.000107 3.902051 0.0
107
+ C C73 1 0.15585810 0.40335957 0.18389439 1 -0.04673 0.00012 -0.160323 -0.159864 0.000107 3.902925 0.0
108
+ C C74 1 0.83013081 0.52663468 0.68680140 1 0.335333 -0.000628 -0.056002 -0.060238 -0.000663 3.873399 0.0
109
+ C C75 1 0.16982231 0.47351224 0.31317787 1 0.335741 0.00062 -0.056052 -0.060583 0.000657 3.873675 0.0
110
+ C C76 1 0.72125498 0.60928124 0.49312893 1 0.238054 -0.000248 -0.132667 -0.272244 -0.000192 3.90764 0.0
111
+ C C77 1 0.27844368 0.39110410 0.50691790 1 0.278112 0.000237 -0.13187 -0.271556 0.000188 3.907293 0.0
112
+ S S78 1 0.29572024 0.86810029 0.03635617 1 3.191586 0.001655 0.537635 1.199626 0.001498 6.139419 0.001
113
+ S S79 1 0.70414614 0.13164069 0.96306474 1 3.194176 -0.001809 0.536898 1.198106 -0.001769 6.14217 -0.002
114
+ S S80 1 0.70237655 0.13346076 0.46724112 1 3.219683 0.001036 0.534509 1.201433 0.000911 6.151265 0.001
115
+ S S81 1 0.29792829 0.86705818 0.53328006 1 3.210908 -0.001286 0.534607 1.200899 -0.00117 6.154124 -0.001
116
+ N N82 1 0.74884461 0.62796710 0.62401274 1 -1.21251 -0.007697 -0.279605 -0.054777 -0.005651 3.655016 -0.006
117
+ N N83 1 0.25106470 0.37216440 0.37600553 1 -1.210282 0.007706 -0.279558 -0.055013 0.005661 3.654912 0.006
118
+ N N84 1 0.22435586 0.37220448 0.84157321 1 -1.212721 -0.008749 -0.283442 -0.062176 -0.006474 3.668861 -0.007
119
+ N N85 1 0.77572628 0.62764132 0.15842654 1 -1.20994 0.008709 -0.283629 -0.062811 0.00645 3.668394 0.007
120
+ O O86 1 0.38920135 0.86399457 0.90515736 1 -1.351835 -0.045449 -0.320268 -0.613665 -0.034951 2.339478 -0.017
121
+ O O87 1 0.61085926 0.13588514 0.09438471 1 -1.348821 0.045233 -0.320187 -0.613932 0.034762 2.338177 0.017
122
+ O O88 1 0.26253135 0.73055642 0.08846761 1 -1.324338 -0.003631 -0.333814 -0.590088 -0.003017 2.174602 -0.003
123
+ O O89 1 0.73723623 0.26914241 0.91080329 1 -1.326698 0.003561 -0.333559 -0.589298 0.002971 2.174804 0.003
124
+ O O90 1 0.34556576 0.95871059 0.12970702 1 -1.353432 0.048214 -0.324187 -0.630038 0.037656 2.388703 0.018
125
+ O O91 1 0.65415859 0.04085773 0.86997719 1 -1.35782 -0.048604 -0.323262 -0.62832 -0.037892 2.392839 -0.018
126
+ O O92 1 0.61074035 0.13852636 0.59960873 1 -1.345165 -0.048008 -0.324621 -0.622046 -0.036706 2.350555 -0.018
127
+ O O93 1 0.38939269 0.86124133 0.40081679 1 -1.344391 0.047784 -0.324579 -0.621763 0.036521 2.347878 0.018
128
+ O O94 1 0.65281394 0.03955253 0.37679254 1 -1.357529 0.046829 -0.321303 -0.619722 0.036214 2.385466 0.017
129
+ O O95 1 0.34768467 0.96159743 0.62302967 1 -1.34778 -0.047253 -0.321318 -0.619665 -0.036504 2.389672 -0.017
130
+ O O96 1 0.73244170 0.27086075 0.41420222 1 -1.336163 -0.003995 -0.341282 -0.603198 -0.003232 2.181249 -0.003
131
+ O O97 1 0.26789326 0.72997576 0.58717175 1 -1.338811 0.003959 -0.341122 -0.602784 0.00321 2.181955 0.003
132
+ O O98 1 0.61858781 0.82929387 0.66591631 1 -1.201347 -0.053428 -0.288893 -0.523813 -0.038616 2.369306 -0.022
133
+ O O99 1 0.38120027 0.17067422 0.33404332 1 -1.199234 0.053287 -0.288758 -0.523899 0.03853 2.367697 0.022
134
+ O O100 1 0.35457205 0.16898877 0.82473934 1 -1.168155 -0.054078 -0.294505 -0.528937 -0.039202 2.353486 -0.021
135
+ O O101 1 0.64541330 0.83086833 0.17571285 1 -1.164396 0.05408 -0.29419 -0.529071 0.039112 2.351128 0.021
qmof_database/relaxed_structures/qmof-6bef8c5.cif ADDED
@@ -0,0 +1,485 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H49C47(N2O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.79440559
5
+ _cell_length_b 16.34133736
6
+ _cell_length_c 30.05355157
7
+ _cell_angle_alpha 89.99655876
8
+ _cell_angle_beta 90.00227049
9
+ _cell_angle_gamma 108.08151451
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H49C47(N2O5)2
12
+ _chemical_formula_sum 'Cu12 H196 C188 N16 O40'
13
+ _cell_volume 5973.22113033
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.48272790 0.26462462 0.65501251 1 1.077488 0 0.719386 0.803421 0 2.441137 0
35
+ Cu Cu1 1 0.51726295 0.23534992 0.15500815 1 1.077674 0 0.719277 0.803305 0 2.441336 0
36
+ Cu Cu2 1 0.51727778 0.73537959 0.34498386 1 1.077509 0 0.719283 0.803372 0 2.44114 0
37
+ Cu Cu3 1 0.48273253 0.76466010 0.84500353 1 1.077607 0 0.719277 0.803292 0 2.441345 0
38
+ Cu Cu4 1 0.60924140 0.64061577 0.88475467 1 1.141587 0 0.758079 0.938905 0 2.409157 0
39
+ Cu Cu5 1 0.39072960 0.85939434 0.38475344 1 1.141907 0 0.758352 0.939204 0 2.409767 0
40
+ Cu Cu6 1 0.39075743 0.35940068 0.11524869 1 1.141765 0 0.758237 0.939156 0 2.409143 0
41
+ Cu Cu7 1 0.60926902 0.14061374 0.61524260 1 1.141636 0 0.758235 0.939151 0 2.409615 0
42
+ Cu Cu8 1 0.56162040 0.28594326 0.05951815 1 1.086862 0 0.7387 0.867064 0 2.37892 0
43
+ Cu Cu9 1 0.43837380 0.21404441 0.55950944 1 1.087627 0 0.738619 0.866889 0 2.378484 0
44
+ Cu Cu10 1 0.43836345 0.71405517 0.94048454 1 1.087651 0 0.738706 0.866892 0 2.379309 0
45
+ Cu Cu11 1 0.56161446 0.78595530 0.44049026 1 1.086598 0 0.738646 0.866872 0 2.378351 0
46
+ H H12 1 0.37424283 0.39390481 0.68486353 1 0.121065 0 0.122608 0.088194 0 1.003688 0
47
+ H H13 1 0.62577905 0.10607195 0.18486355 1 0.120663 0 0.122606 0.088124 0 1.00338 0
48
+ H H14 1 0.62576293 0.60608781 0.31513450 1 0.120969 0 0.122631 0.088218 0 1.003538 0
49
+ H H15 1 0.37421363 0.89392906 0.81513715 1 0.12061 0 0.122657 0.0882 0 1.003293 0
50
+ H H16 1 0.27657733 0.41540613 0.75419327 1 0.081838 0 0.112358 0.121319 0 0.990588 0
51
+ H H17 1 0.72345189 0.08457676 0.25420495 1 0.081387 0 0.112402 0.121435 0 0.990639 0
52
+ H H18 1 0.72343252 0.58459679 0.24580277 1 0.081896 0 0.112358 0.121337 0 0.990676 0
53
+ H H19 1 0.27654186 0.91541909 0.74579442 1 0.081409 0 0.112412 0.121446 0 0.990647 0
54
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+ C C350 1 0.31257911 0.92126843 0.12656032 1 -0.061689 0 0.011646 0.124053 0 3.999021 0
385
+ C C351 1 0.68742678 0.57871907 0.62656788 1 -0.062238 0 0.011664 0.123925 0 3.998921 0
386
+ C C352 1 0.68305684 0.03771762 0.83224554 1 -0.055557 0 -0.085551 -0.17822 0 3.955103 0
387
+ C C353 1 0.31693993 0.46229700 0.33224338 1 -0.054222 0 -0.085418 -0.177808 0 3.955222 0
388
+ C C354 1 0.31694499 0.96227886 0.16775283 1 -0.055341 0 -0.085625 -0.178419 0 3.955158 0
389
+ C C355 1 0.68306321 0.53769691 0.66775566 1 -0.05425 0 -0.085529 -0.178069 0 3.955398 0
390
+ C C356 1 0.61399437 0.95406592 0.82689985 1 0.502419 0 0.041347 0.098957 0 3.987043 0
391
+ C C357 1 0.38599849 0.54594399 0.32689713 1 0.502162 0 0.041188 0.098764 0 3.987652 0
392
+ C C358 1 0.38600771 0.04593121 0.17309918 1 0.502374 0 0.041365 0.099036 0 3.986987 0
393
+ C C359 1 0.61400698 0.45405185 0.67310190 1 0.502233 0 0.041282 0.098843 0 3.987587 0
394
+ C C360 1 0.79578783 0.21487924 0.99034538 1 -0.083785 0 -0.250334 -0.518116 0 3.919948 0
395
+ C C361 1 0.20419499 0.28511231 0.49034377 1 -0.063555 0 -0.25032 -0.518081 0 3.920147 0
396
+ C C362 1 0.20420562 0.78512369 0.00965565 1 -0.083624 0 -0.25037 -0.518017 0 3.919916 0
397
+ C C363 1 0.79579714 0.71489320 0.50965659 1 -0.064975 0 -0.250127 -0.517893 0 3.919846 0
398
+ C C364 1 0.68458491 0.21689355 0.00675584 1 1.539805 0 0.189939 0.659516 0 4.177607 0
399
+ C C365 1 0.31540044 0.28309411 0.50675711 1 1.539205 0 0.189654 0.659218 0 4.178162 0
400
+ C C366 1 0.31540364 0.78310102 0.99324287 1 1.539105 0 0.18997 0.659471 0 4.177921 0
401
+ C C367 1 0.68458783 0.71690368 0.49324425 1 1.539258 0 0.189886 0.659592 0 4.177642 0
402
+ C C368 1 0.91365259 0.80440111 0.92790386 1 -0.055733 0 -0.248606 -0.509678 0 3.911097 0
403
+ C C369 1 0.08636677 0.69561827 0.42790785 1 -0.05574 0 -0.248575 -0.509432 0 3.910665 0
404
+ C C370 1 0.08635982 0.19561017 0.07209850 1 -0.055709 0 -0.248535 -0.509524 0 3.911088 0
405
+ C C371 1 0.91364617 0.30439044 0.57209252 1 -0.055889 0 -0.248601 -0.50964 0 3.91054 0
406
+ C C372 1 0.80412384 0.77763648 0.90277989 1 1.581445 0 0.197602 0.67224 0 4.137151 0
407
+ C C373 1 0.19589941 0.72237698 0.40277819 1 1.581815 0 0.197457 0.671665 0 4.137397 0
408
+ C C374 1 0.19588485 0.22238512 0.09722513 1 1.577954 0 0.197415 0.67193 0 4.137258 0
409
+ C C375 1 0.80411372 0.27764204 0.59722151 1 1.58203 0 0.197501 0.671887 0 4.137438 0
410
+ C C376 1 0.73943684 0.26176637 0.74749797 1 -0.06838 0 -0.245897 -0.506123 0 3.888106 0
411
+ C C377 1 0.26054576 0.23820305 0.24749917 1 -0.06746 0 -0.245741 -0.506401 0 3.887541 0
412
+ C C378 1 0.26055537 0.73822755 0.25250173 1 -0.067355 0 -0.245671 -0.505798 0 3.88802 0
413
+ C C379 1 0.73944272 0.76180311 0.75250286 1 -0.067094 0 -0.245757 -0.506551 0 3.887624 0
414
+ C C380 1 0.66359647 0.22993936 0.70784829 1 1.600006 0 0.209172 0.703472 0 4.135125 0
415
+ C C381 1 0.33640718 0.27002745 0.20784807 1 1.599189 0 0.209292 0.703774 0 4.134308 0
416
+ C C382 1 0.33640485 0.77005390 0.29215041 1 1.598775 0 0.209178 0.703504 0 4.135161 0
417
+ C C383 1 0.66358833 0.72997870 0.79215695 1 1.59914 0 0.209249 0.703873 0 4.134354 0
418
+ C C384 1 0.26767045 0.26325266 0.61039171 1 0.426582 0 -0.168004 -0.135505 0 4.042999 0
419
+ C C385 1 0.73234426 0.23672554 0.11038693 1 0.426958 0 -0.168084 -0.135783 0 4.042793 0
420
+ C C386 1 0.73233028 0.73675091 0.38960833 1 0.427114 0 -0.168054 -0.135507 0 4.0431 0
421
+ C C387 1 0.26765151 0.76327932 0.88961410 1 0.439817 0 -0.168077 -0.135995 0 4.042543 0
422
+ C C388 1 0.27649864 0.52183915 0.85503851 1 -0.085576 0 -0.250488 -0.514932 0 3.896598 0
423
+ C C389 1 0.72349996 0.97816480 0.35503169 1 -0.084136 0 -0.250429 -0.514826 0 3.896513 0
424
+ C C390 1 0.72348855 0.47816572 0.14496551 1 -0.084778 0 -0.250506 -0.514888 0 3.896644 0
425
+ C C391 1 0.27649269 0.02184007 0.64496767 1 -0.085141 0 -0.2505 -0.515042 0 3.896636 0
426
+ C C392 1 0.38300638 0.54915730 0.88112540 1 1.502168 0 0.198574 0.672459 0 4.159925 0
427
+ C C393 1 0.61698116 0.95087954 0.38111169 1 1.502909 0 0.198673 0.672696 0 4.160093 0
428
+ C C394 1 0.61697885 0.45086625 0.11888062 1 1.50273 0 0.198444 0.672273 0 4.160214 0
429
+ C C395 1 0.38300803 0.04913627 0.61888336 1 1.502565 0 0.198521 0.67255 0 4.159708 0
430
+ N N396 1 0.38637943 0.27621532 0.70457737 1 -1.215737 0 -0.35236 -0.224154 0 3.654117 0
431
+ N N397 1 0.61363844 0.22378013 0.20457268 1 -1.2148 0 -0.352461 -0.224522 0 3.65379 0
432
+ N N398 1 0.61362475 0.72377923 0.29542033 1 -1.215362 0 -0.352421 -0.224454 0 3.654078 0
433
+ N N399 1 0.38636206 0.77621893 0.79543235 1 -1.215084 0 -0.352369 -0.224343 0 3.653545 0
434
+ N N400 1 0.45656614 0.29306687 0.01441233 1 -1.186053 0 -0.350348 -0.216633 0 3.679844 0
435
+ N N401 1 0.54343528 0.20691617 0.51441228 1 -1.186846 0 -0.350245 -0.216235 0 3.679566 0
436
+ N N402 1 0.54341722 0.70692642 0.98559269 1 -1.186775 0 -0.350361 -0.216465 0 3.679609 0
437
+ N N403 1 0.45655404 0.79308033 0.48558243 1 -1.185969 0 -0.35021 -0.216135 0 3.679764 0
438
+ N N404 1 0.66184194 0.53675717 0.88567217 1 -1.192919 0 -0.34025 -0.230823 0 3.61284 0
439
+ N N405 1 0.33816693 0.96324379 0.38567432 1 -1.193454 0 -0.340337 -0.230997 0 3.612692 0
440
+ N N406 1 0.33816193 0.46324446 0.11432986 1 -1.192989 0 -0.340268 -0.230693 0 3.612697 0
441
+ N N407 1 0.66183774 0.03675591 0.61432238 1 -1.193147 0 -0.340324 -0.23089 0 3.612671 0
442
+ N N408 1 0.54973293 0.90959167 0.85972079 1 -1.220997 0 -0.331126 -0.276512 0 3.506614 0
443
+ N N409 1 0.45024769 0.59041120 0.35971903 1 -1.221021 0 -0.330973 -0.276504 0 3.506731 0
444
+ N N410 1 0.45026680 0.09040546 0.14027891 1 -1.220984 0 -0.331046 -0.276405 0 3.506456 0
445
+ N N411 1 0.54975156 0.40958078 0.64028101 1 -1.221062 0 -0.330931 -0.276377 0 3.506628 0
446
+ O O412 1 0.59521909 0.27223903 0.70103352 1 -1.131073 0 -0.333474 -0.573886 0 2.36897 0
447
+ O O413 1 0.40474898 0.22769693 0.20102951 1 -1.130332 0 -0.333663 -0.574197 0 2.368608 0
448
+ O O414 1 0.40478224 0.72775424 0.29896518 1 -1.130753 0 -0.333446 -0.573871 0 2.369027 0
449
+ O O415 1 0.59524989 0.77231180 0.79897318 1 -1.130024 0 -0.333612 -0.574189 0 2.368689 0
450
+ O O416 1 0.67406586 0.16795695 0.68579376 1 -1.178505 0 -0.328664 -0.591644 0 2.263054 0
451
+ O O417 1 0.32599894 0.33203319 0.18579966 1 -1.178996 0 -0.328774 -0.591694 0 2.262647 0
452
+ O O418 1 0.32593468 0.83203631 0.31420427 1 -1.178135 0 -0.328785 -0.59177 0 2.262999 0
453
+ O O419 1 0.67400123 0.66797682 0.81420836 1 -1.179035 0 -0.32867 -0.591646 0 2.262624 0
454
+ O O420 1 0.35989682 0.23295964 0.61109173 1 -0.991449 0 -0.395053 -0.470389 0 2.544462 0
455
+ O O421 1 0.64011533 0.26701786 0.11108042 1 -0.991487 0 -0.395081 -0.470305 0 2.544779 0
456
+ O O422 1 0.64010444 0.76704329 0.38890597 1 -0.991507 0 -0.395004 -0.470414 0 2.544398 0
457
+ O O423 1 0.35987864 0.73298443 0.88892694 1 -0.99139 0 -0.395095 -0.470241 0 2.545014 0
458
+ O O424 1 0.54303945 0.22471895 0.60571268 1 -0.826461 0 -0.533103 -0.771735 0 2.264226 0
459
+ O O425 1 0.45696748 0.27525650 0.10571664 1 -0.825762 0 -0.533139 -0.771772 0 2.264176 0
460
+ O O426 1 0.45696125 0.77529042 0.39428170 1 -0.825701 0 -0.533042 -0.771558 0 2.264073 0
461
+ O O427 1 0.54303473 0.72476059 0.89429204 1 -0.826593 0 -0.53302 -0.771526 0 2.264159 0
462
+ O O428 1 0.47111346 0.57023505 0.85689372 1 -1.091824 0 -0.329099 -0.570308 0 2.321637 0
463
+ O O429 1 0.52888646 0.92977967 0.35687389 1 -1.092336 0 -0.329282 -0.570676 0 2.321428 0
464
+ O O430 1 0.52887907 0.42978721 0.14311397 1 -1.092462 0 -0.32915 -0.570472 0 2.321747 0
465
+ O O431 1 0.47110903 0.07022841 0.64311816 1 -1.092483 0 -0.329042 -0.5705 0 2.321232 0
466
+ O O432 1 0.38072898 0.55246501 0.92282688 1 -1.14513 0 -0.334985 -0.606475 0 2.203064 0
467
+ O O433 1 0.61921521 0.94757684 0.42281399 1 -1.145253 0 -0.334804 -0.606358 0 2.20324 0
468
+ O O434 1 0.61924071 0.44754696 0.07717880 1 -1.145113 0 -0.334827 -0.606225 0 2.203004 0
469
+ O O435 1 0.38075211 0.05243899 0.57718205 1 -1.144728 0 -0.334869 -0.606308 0 2.202939 0
470
+ O O436 1 0.73923862 0.70225828 0.91644552 1 -1.062432 0 -0.337793 -0.557071 0 2.271715 0
471
+ O O437 1 0.26077762 0.79774612 0.41644079 1 -1.062867 0 -0.33783 -0.556862 0 2.272361 0
472
+ O O438 1 0.26076429 0.29777040 0.08355951 1 -1.059393 0 -0.337743 -0.557096 0 2.271551 0
473
+ O O439 1 0.73923705 0.20227675 0.58356490 1 -1.062425 0 -0.337972 -0.557115 0 2.272787 0
474
+ O O440 1 0.68344397 0.29313994 0.01940067 1 -1.099567 0 -0.350238 -0.572953 0 2.262822 0
475
+ O O441 1 0.31652907 0.20684328 0.51939680 1 -1.099602 0 -0.350088 -0.572713 0 2.262957 0
476
+ O O442 1 0.31653342 0.70685012 0.98060302 1 -1.099237 0 -0.350239 -0.572894 0 2.26289 0
477
+ O O443 1 0.68344644 0.79315388 0.48060855 1 -1.099252 0 -0.350196 -0.57288 0 2.262897 0
478
+ O O444 1 0.78710465 0.82368660 0.87295058 1 -1.165561 0 -0.330649 -0.537688 0 2.060269 0
479
+ O O445 1 0.21294658 0.67634131 0.37294767 1 -1.165577 0 -0.330534 -0.53742 0 2.060408 0
480
+ O O446 1 0.21292298 0.17634528 0.12705245 1 -1.165466 0 -0.330508 -0.537437 0 2.060581 0
481
+ O O447 1 0.78706956 0.32369508 0.62704837 1 -1.165964 0 -0.330426 -0.537405 0 2.059984 0
482
+ O O448 1 0.60471478 0.14965116 0.00966207 1 -1.19599 0 -0.342096 -0.591263 0 2.074301 0
483
+ O O449 1 0.39527910 0.35033169 0.50967581 1 -1.195476 0 -0.34203 -0.591315 0 2.074417 0
484
+ O O450 1 0.39528397 0.85033759 0.99033130 1 -1.195638 0 -0.342099 -0.591288 0 2.074512 0
485
+ O O451 1 0.60472093 0.64966029 0.49032056 1 -1.195708 0 -0.342133 -0.591512 0 2.074253 0
qmof_database/relaxed_structures/qmof-717573d.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C5S2I
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.32295025
5
+ _cell_length_b 8.59571787
6
+ _cell_length_c 12.37160631
7
+ _cell_angle_alpha 90.00028423
8
+ _cell_angle_beta 94.39455480
9
+ _cell_angle_gamma 90.00057585
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C5S2I
12
+ _chemical_formula_sum 'Cu4 H40 C20 S8 I4'
13
+ _cell_volume 882.48402722
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.37342683 0.41166210 0.51650142 1 0 0.131755 0 2.349546 0 0 0.064933 0 2.830593 0 0 0.072808 0 2.782436 0 0 0.228902 0.061272 0 2.86187 0
49
+ Cu Cu1 1 0.62657810 0.91166045 0.98349904 1 0 0.131773 0 2.349577 0 0 0.064936 0 2.830603 0 0 0.072852 0 2.782475 0 0 0.228906 0.061268 0 2.861876 0
50
+ Cu Cu2 1 0.62657747 0.58833721 0.48349616 1 0 0.131753 0 2.349469 0 0 0.064952 0 2.830459 0 0 0.072847 0 2.782356 0 0 0.228909 0.061286 0 2.861758 0
51
+ Cu Cu3 1 0.37342863 0.08833769 0.01650432 1 0 0.131778 0 2.349526 0 0 0.06497 0 2.830486 0 0 0.07284 0 2.782417 0 0 0.228922 0.061299 0 2.861778 0
52
+ H H4 1 0.27289629 0.00635109 0.68180718 1 0 0.108333 0 0.964142 0 0 0.127519 0 1.028271 0 0 0.129074 0 1.028706 0 0 0.082153 0.126357 0 1.02805 0
53
+ H H5 1 0.72711024 0.50634108 0.81819680 1 0 0.108376 0 0.964081 0 0 0.12756 0 1.028249 0 0 0.129117 0 1.028671 0 0 0.082157 0.126398 0 1.028027 0
54
+ H H6 1 0.72710925 0.99365403 0.31819773 1 0 0.108397 0 0.964072 0 0 0.127577 0 1.028244 0 0 0.129131 0 1.028668 0 0 0.082158 0.126414 0 1.028023 0
55
+ H H7 1 0.27289525 0.49365823 0.18180003 1 0 0.108347 0 0.9641 0 0 0.127568 0 1.028212 0 0 0.129126 0 1.028635 0 0 0.082161 0.126405 0 1.027992 0
56
+ H H8 1 0.44224250 0.00139746 0.77855212 1 0 0.101773 0 0.986587 0 0 0.113581 0 1.069444 0 0 0.116673 0 1.066136 0 0 0.077771 0.111173 0 1.071993 0
57
+ H H9 1 0.55775192 0.50139444 0.72145125 1 0 0.101719 0 0.986651 0 0 0.113565 0 1.069503 0 0 0.116658 0 1.066189 0 0 0.077774 0.111156 0 1.072056 0
58
+ H H10 1 0.55775942 0.99860302 0.22145262 1 0 0.101704 0 0.986663 0 0 0.113565 0 1.069492 0 0 0.116656 0 1.066184 0 0 0.077765 0.111159 0 1.07204 0
59
+ H H11 1 0.44225239 0.49860254 0.27854956 1 0 0.101735 0 0.986627 0 0 0.113582 0 1.069486 0 0 0.116675 0 1.066173 0 0 0.077777 0.111183 0 1.072015 0
60
+ H H12 1 0.45792756 0.09108009 0.64861648 1 0 0.105613 0 0.984154 0 0 0.120877 0 1.058698 0 0 0.123045 0 1.0577 0 0 0.075234 0.119239 0 1.059518 0
61
+ H H13 1 0.54207266 0.59106855 0.85138506 1 0 0.105683 0 0.984168 0 0 0.12094 0 1.05873 0 0 0.123108 0 1.057728 0 0 0.07526 0.119301 0 1.05955 0
62
+ H H14 1 0.54207798 0.90892387 0.35138762 1 0 0.105636 0 0.984243 0 0 0.120919 0 1.058766 0 0 0.123084 0 1.057767 0 0 0.075266 0.119283 0 1.059583 0
63
+ H H15 1 0.45792921 0.40893076 0.14861078 1 0 0.105725 0 0.984236 0 0 0.120975 0 1.058795 0 0 0.123142 0 1.057795 0 0 0.075269 0.119336 0 1.059614 0
64
+ H H16 1 0.29267440 0.57494970 0.75923455 1 0 0.089652 0 0.958155 0 0 0.107887 0 1.018557 0 0 0.108391 0 1.019958 0 0 0.089327 0.107407 0 1.017765 0
65
+ H H17 1 0.70731602 0.07493986 0.74077050 1 0 0.089701 0 0.958089 0 0 0.10792 0 1.018507 0 0 0.108422 0 1.019909 0 0 0.089315 0.107433 0 1.017725 0
66
+ H H18 1 0.70731905 0.42505077 0.24076331 1 0 0.089719 0 0.958057 0 0 0.107953 0 1.018464 0 0 0.108458 0 1.019863 0 0 0.089352 0.107466 0 1.017679 0
67
+ H H19 1 0.29267744 0.92505945 0.25922897 1 0 0.089699 0 0.95804 0 0 0.107897 0 1.018502 0 0 0.108402 0 1.019899 0 0 0.089283 0.107409 0 1.01772 0
68
+ H H20 1 0.11420249 0.59142650 0.67196442 1 0 0.088489 0 0.97641 0 0 0.098783 0 1.048012 0 0 0.100322 0 1.0479 0 0 0.084924 0.097626 0 1.048171 0
69
+ H H21 1 0.88579173 0.09142482 0.82804087 1 0 0.088523 0 0.976409 0 0 0.098811 0 1.048025 0 0 0.100351 0 1.047913 0 0 0.084928 0.097654 0 1.048184 0
70
+ H H22 1 0.88578375 0.40856932 0.32803551 1 0 0.088581 0 0.976377 0 0 0.098872 0 1.047997 0 0 0.10041 0 1.047888 0 0 0.084948 0.097718 0 1.048146 0
71
+ H H23 1 0.11420534 0.90857565 0.17195797 1 0 0.088488 0 0.976409 0 0 0.09877 0 1.04805 0 0 0.100307 0 1.047938 0 0 0.084908 0.097612 0 1.048208 0
72
+ H H24 1 0.43963959 0.29078462 0.79512286 1 0 0.078511 0 0.949149 0 0 0.092343 0 1.007073 0 0 0.093037 0 1.008421 0 0 0.095161 0.09169 0 1.006384 0
73
+ H H25 1 0.56035800 0.79078151 0.70487924 1 0 0.078497 0 0.949071 0 0 0.092269 0 1.007004 0 0 0.092961 0 1.008354 0 0 0.095139 0.091616 0 1.006316 0
74
+ H H26 1 0.56035750 0.70921585 0.20488002 1 0 0.07852 0 0.949147 0 0 0.092311 0 1.007084 0 0 0.092999 0 1.008443 0 0 0.095123 0.091657 0 1.006396 0
75
+ H H27 1 0.43964027 0.20921431 0.29511885 1 0 0.078436 0 0.949184 0 0 0.092244 0 1.007079 0 0 0.092928 0 1.00844 0 0 0.095111 0.091592 0 1.00639 0
76
+ H H28 1 0.96540827 0.42480387 0.79653321 1 0 0.074369 0 0.938569 0 0 0.093032 0 0.999347 0 0 0.093936 0 0.99958 0 0 0.087431 0.092316 0 0.999249 0
77
+ H H29 1 0.03458962 0.92480618 0.70347584 1 0 0.074421 0 0.938477 0 0 0.093096 0 0.999222 0 0 0.094 0 0.999456 0 0 0.087433 0.092382 0 0.999124 0
78
+ H H30 1 0.03459363 0.57518729 0.20346830 1 0 0.074359 0 0.938506 0 0 0.093028 0 0.999288 0 0 0.093932 0 0.999521 0 0 0.087424 0.092317 0 0.999189 0
79
+ H H31 1 0.96540505 0.07519196 0.29652530 1 0 0.074405 0 0.938511 0 0 0.093066 0 0.999291 0 0 0.093971 0 0.99952 0 0 0.08741 0.09235 0 0.999197 0
80
+ H H32 1 0.04522075 0.59578250 0.86045730 1 0 0.073431 0 0.95858 0 0 0.085049 0 1.03481 0 0 0.085815 0 1.035352 0 0 0.082792 0.084327 0 1.034654 0
81
+ H H33 1 0.95477593 0.09578129 0.63954893 1 0 0.073456 0 0.958679 0 0 0.085075 0 1.034866 0 0 0.085837 0 1.035412 0 0 0.082789 0.08436 0 1.034708 0
82
+ H H34 1 0.95477394 0.40421332 0.13954547 1 0 0.073427 0 0.958546 0 0 0.08505 0 1.03477 0 0 0.085813 0 1.035315 0 0 0.082784 0.084342 0 1.034603 0
83
+ H H35 1 0.04521993 0.90422034 0.36044823 1 0 0.073451 0 0.958677 0 0 0.085057 0 1.03488 0 0 0.085821 0 1.035424 0 0 0.082821 0.084357 0 1.034708 0
84
+ H H36 1 0.09115233 0.37096774 0.98445672 1 0 0.094645 0 0.946919 0 0 0.112566 0 1.006313 0 0 0.113351 0 1.007146 0 0 0.094294 0.111928 0 1.005882 0
85
+ H H37 1 0.90885459 0.87096312 0.51554855 1 0 0.094653 0 0.94693 0 0 0.112593 0 1.006278 0 0 0.113378 0 1.00711 0 0 0.094296 0.111953 0 1.00585 0
86
+ H H38 1 0.90885199 0.62903739 0.01554571 1 0 0.09469 0 0.946981 0 0 0.112603 0 1.006358 0 0 0.113387 0 1.007192 0 0 0.094306 0.111965 0 1.005926 0
87
+ H H39 1 0.09114487 0.12903851 0.48444798 1 0 0.094702 0 0.946927 0 0 0.11262 0 1.006277 0 0 0.11341 0 1.007113 0 0 0.094297 0.111979 0 1.005848 0
88
+ H H40 1 0.27977848 0.44069624 0.94576815 1 0 0.089876 0 0.952201 0 0 0.104555 0 1.018234 0 0 0.106017 0 1.018212 0 0 0.084061 0.103403 0 1.018417 0
89
+ H H41 1 0.72022436 0.94068312 0.55423312 1 0 0.089884 0 0.952137 0 0 0.104559 0 1.018182 0 0 0.106004 0 1.018182 0 0 0.084068 0.103407 0 1.018367 0
90
+ H H42 1 0.72022584 0.55931004 0.05423428 1 0 0.089925 0 0.95215 0 0 0.104603 0 1.018168 0 0 0.106053 0 1.018161 0 0 0.084091 0.103452 0 1.01835 0
91
+ H H43 1 0.27977631 0.05931851 0.44576347 1 0 0.089923 0 0.952094 0 0 0.104555 0 1.018172 0 0 0.106008 0 1.018173 0 0 0.084072 0.103403 0 1.018355 0
92
+ C C44 1 0.37881334 0.07180058 0.71445879 1 0 -0.320527 0 3.706971 0 0 -0.399399 0 3.950369 0 0 -0.402735 0 3.959312 0 0 -0.258132 -0.396733 0 3.944293 0
93
+ C C45 1 0.62118667 0.57179282 0.78554510 1 0 -0.320586 0 3.707168 0 0 -0.39948 0 3.950326 0 0 -0.402839 0 3.959329 0 0 -0.258173 -0.396812 0 3.94425 0
94
+ C C46 1 0.62119099 0.92820105 0.28554607 1 0 -0.320541 0 3.70717 0 0 -0.399441 0 3.950391 0 0 -0.402776 0 3.959355 0 0 -0.258149 -0.396775 0 3.94431 0
95
+ C C47 1 0.37881762 0.42820533 0.21445248 1 0 -0.320656 0 3.707129 0 0 -0.399567 0 3.95029 0 0 -0.402919 0 3.959277 0 0 -0.258178 -0.396897 0 3.944214 0
96
+ C C48 1 0.17951237 0.51642457 0.73212066 1 0 -0.144534 0 3.655341 0 0 -0.17845 0 3.908566 0 0 -0.17938 0 3.921359 0 0 -0.160169 -0.177739 0 3.899864 0
97
+ C C49 1 0.82049068 0.01641834 0.76788804 1 0 -0.144509 0 3.655376 0 0 -0.17835 0 3.908444 0 0 -0.179277 0 3.921235 0 0 -0.160098 -0.177632 0 3.899728 0
98
+ C C50 1 0.82048834 0.48357707 0.26788240 1 0 -0.144663 0 3.655308 0 0 -0.17861 0 3.908638 0 0 -0.17954 0 3.921428 0 0 -0.160202 -0.177888 0 3.899913 0
99
+ C C51 1 0.17950519 0.98358213 0.23211074 1 0 -0.144445 0 3.655442 0 0 -0.178286 0 3.908524 0 0 -0.17921 0 3.921312 0 0 -0.160068 -0.177562 0 3.8998 0
100
+ C C52 1 0.33245046 0.22671720 0.76204750 1 0 0.00484 0 3.585486 0 0 0.01464 0 3.832295 0 0 0.015102 0 3.848209 0 0 -0.068826 0.014165 0 3.82153 0
101
+ C C53 1 0.66755005 0.72670954 0.73795776 1 0 0.004777 0 3.585749 0 0 0.01481 0 3.83221 0 0 0.015274 0 3.848121 0 0 -0.068762 0.014352 0 3.821402 0
102
+ C C54 1 0.66755143 0.77328560 0.23795239 1 0 0.004751 0 3.585656 0 0 0.014667 0 3.832322 0 0 0.015132 0 3.848233 0 0 -0.068773 0.014198 0 3.821544 0
103
+ C C55 1 0.33245304 0.27328861 0.26204138 1 0 0.004887 0 3.585593 0 0 0.014878 0 3.832083 0 0 0.015346 0 3.84799 0 0 -0.068752 0.014403 0 3.821317 0
104
+ C C56 1 0.07804625 0.48274137 0.82628157 1 0 -0.105158 0 3.736838 0 0 -0.147339 0 3.996325 0 0 -0.149025 0 4.012252 0 0 -0.17565 -0.145897 0 3.98519 0
105
+ C C57 1 0.92194742 0.98274150 0.67372020 1 0 -0.105376 0 3.737065 0 0 -0.147576 0 3.996634 0 0 -0.149258 0 4.012556 0 0 -0.17569 -0.146129 0 3.985461 0
106
+ C C58 1 0.92194841 0.51725561 0.17371716 1 0 -0.105174 0 3.736823 0 0 -0.147384 0 3.996412 0 0 -0.149066 0 4.012335 0 0 -0.175672 -0.145968 0 3.98529 0
107
+ C C59 1 0.07805086 0.01726130 0.32627870 1 0 -0.1053 0 3.737184 0 0 -0.147485 0 3.996727 0 0 -0.149158 0 4.012659 0 0 -0.175677 -0.146053 0 3.985555 0
108
+ C C60 1 0.16540070 0.38608351 0.91552462 1 0 -0.144857 0 3.630968 0 0 -0.181873 0 3.89229 0 0 -0.182327 0 3.904072 0 0 -0.158271 -0.181441 0 3.884192 0
109
+ C C61 1 0.83460998 0.88607868 0.58447764 1 0 -0.144808 0 3.631072 0 0 -0.181826 0 3.892384 0 0 -0.182276 0 3.904185 0 0 -0.15828 -0.181396 0 3.884298 0
110
+ C C62 1 0.83460963 0.61391812 0.08447648 1 0 -0.144979 0 3.631181 0 0 -0.181949 0 3.892464 0 0 -0.1824 0 3.904261 0 0 -0.158314 -0.181521 0 3.88437 0
111
+ C C63 1 0.16539070 0.11392528 0.41551976 1 0 -0.144953 0 3.6311 0 0 -0.181881 0 3.892352 0 0 -0.182368 0 3.904197 0 0 -0.158301 -0.181452 0 3.884267 0
112
+ S S64 1 0.22413205 0.34302073 0.65651849 1 0 0.026571 0 2.747768 0 0 0.043957 0 3.166011 0 0 0.045171 0 3.152514 0 0 -0.03526 0.042587 0 3.175264 0
113
+ S S65 1 0.77586371 0.84301835 0.84348532 1 0 0.026597 0 2.748063 0 0 0.04392 0 3.166209 0 0 0.045121 0 3.152738 0 0 -0.035297 0.042544 0 3.17545 0
114
+ S S66 1 0.77586863 0.65697858 0.34347891 1 0 0.02665 0 2.747884 0 0 0.044001 0 3.166122 0 0 0.045206 0 3.152641 0 0 -0.035254 0.042623 0 3.175383 0
115
+ S S67 1 0.22412975 0.15698329 0.15651415 1 0 0.026505 0 2.74802 0 0 0.043827 0 3.166182 0 0 0.045037 0 3.1527 0 0 -0.035305 0.04245 0 3.175438 0
116
+ S S68 1 0.20668880 0.18854683 0.87339740 1 0 0.040414 0 2.696838 0 0 0.063937 0 3.094424 0 0 0.063029 0 3.084688 0 0 -0.021129 0.064021 0 3.101217 0
117
+ S S69 1 0.79330767 0.68854539 0.62660429 1 0 0.040406 0 2.697041 0 0 0.063868 0 3.094545 0 0 0.062962 0 3.084804 0 0 -0.021145 0.063947 0 3.101341 0
118
+ S S70 1 0.79330706 0.81145248 0.12659976 1 0 0.040446 0 2.697066 0 0 0.063936 0 3.094606 0 0 0.063026 0 3.084868 0 0 -0.021161 0.06402 0 3.101389 0
119
+ S S71 1 0.20669785 0.31145973 0.37339739 1 0 0.040458 0 2.69699 0 0 0.063904 0 3.094512 0 0 0.063019 0 3.084765 0 0 -0.021137 0.063985 0 3.101299 0
120
+ I I72 1 0.65803894 0.28476071 0.50817554 1 0 -0.393201 0 1.430563 0 0 -0.336667 0 1.810104 0 0 -0.352362 0 1.77889 0 0 -0.204616 -0.325772 0 1.83085 0
121
+ I I73 1 0.34195976 0.78476337 0.99182255 1 0 -0.393208 0 1.43057 0 0 -0.33667 0 1.810094 0 0 -0.352373 0 1.7789 0 0 -0.204611 -0.325772 0 1.830839 0
122
+ I I74 1 0.34196173 0.71523394 0.49182186 1 0 -0.393187 0 1.43053 0 0 -0.336653 0 1.810063 0 0 -0.352349 0 1.778849 0 0 -0.204616 -0.32576 0 1.830813 0
123
+ I I75 1 0.65804819 0.21523012 0.00818410 1 0 -0.393174 0 1.430558 0 0 -0.336645 0 1.810093 0 0 -0.352345 0 1.778891 0 0 -0.204607 -0.325744 0 1.830837 0
qmof_database/relaxed_structures/qmof-7b32a82.cif ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH4(C2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.91207182
5
+ _cell_length_b 7.77576340
6
+ _cell_length_c 7.77573993
7
+ _cell_angle_alpha 72.13876491
8
+ _cell_angle_beta 71.58980409
9
+ _cell_angle_gamma 71.58929202
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH4(C2O3)2
12
+ _chemical_formula_sum 'Ni2 H8 C8 O12'
13
+ _cell_volume 260.21008526
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Ni Ni0 1 0.71339983 0.28747866 0.28772605 1 0.966461 1.7581 1.772948 1.534 0.977199 1.830146 2.151769 1.667 1.062838 1.880332 2.090623 1.751 0.626562 0.898763 1.782025 2.214781 1.59
45
+ Ni Ni1 1 0.28659707 0.71227552 0.71252230 1 0.966458 1.758036 1.772515 1.534 0.977241 1.830128 2.151282 1.667 1.062939 1.880346 2.090139 1.751 0.626631 0.898786 1.781993 2.214397 1.59
46
+ H H2 1 0.38750922 0.06546163 0.78842926 1 0.105515 0.00048 0.924158 0.001 0.110209 0.000601 0.987766 0.001 0.113487 0.000383 0.985315 0.001 0.125661 0.107605 0.00082 0.990004 0.001
47
+ H H3 1 0.24276946 0.93610659 0.21160602 1 0.106299 0.000496 0.926099 0.001 0.10989 0.000605 0.990775 0.001 0.113209 0.000386 0.9883 0.001 0.125653 0.107288 0.000823 0.992978 0.001
48
+ H H4 1 0.61248816 0.21157781 0.93453805 1 0.105552 0.000479 0.92416 0.001 0.110242 0.0006 0.987766 0.001 0.113523 0.000383 0.985313 0.001 0.125678 0.107634 0.00082 0.990006 0.001
49
+ H H5 1 0.75723478 0.78839136 0.06388916 1 0.106299 0.000496 0.926045 0.001 0.109823 0.000605 0.990793 0.001 0.11314 0.000386 0.988319 0.001 0.125639 0.107224 0.000823 0.992993 0.001
50
+ H H6 1 0.24527097 0.22076684 0.53196851 1 0.385733 -0.000634 0.868879 -0.001 0.363458 -5.5e-05 0.937916 0.0 0.373678 -0.000253 0.927278 0.0 0.312639 0.355981 0.000157 0.945295 0.0
51
+ H H7 1 0.99838729 0.78047806 0.46730237 1 0.384858 -0.000638 0.869007 -0.001 0.363145 -4.9e-05 0.937094 0.0 0.373201 -0.00025 0.926706 0.0 0.31331 0.355776 0.000165 0.944361 0.0
52
+ H H8 1 0.75472949 0.46803703 0.77922802 1 0.385708 -0.000635 0.868892 -0.001 0.363442 -5.6e-05 0.937915 0.0 0.373661 -0.000254 0.927282 0.0 0.312631 0.355969 0.000157 0.945286 0.0
53
+ H H9 1 0.00161448 0.53269545 0.21952111 1 0.384892 -0.000638 0.869017 -0.001 0.363171 -4.9e-05 0.937119 0.0 0.373227 -0.000249 0.926727 0.0 0.313301 0.355795 0.000166 0.944406 0.0
54
+ C C10 1 0.83009474 0.07269818 0.63770393 1 0.641035 -0.008935 3.842676 -0.008 0.591299 0.000763 4.158701 0.001 0.629918 6.5e-05 4.148476 0.0 0.213895 0.563161 0.001417 4.164144 0.001
55
+ C C11 1 0.54288934 0.92637014 0.36276594 1 0.640934 -0.008658 3.837402 -0.007 0.591202 0.00093 4.154067 0.001 0.629817 0.000215 4.143756 0.001 0.213713 0.563058 0.001596 4.159547 0.001
56
+ C C12 1 0.16990983 0.36231701 0.92728269 1 0.64089 -0.008944 3.842575 -0.008 0.591321 0.000762 4.158389 0.001 0.629942 6.3e-05 4.148163 0.0 0.214002 0.563188 0.001414 4.163829 0.001
57
+ C C13 1 0.45710153 0.63724827 0.07361931 1 0.640942 -0.008651 3.837624 -0.007 0.59133 0.00093 4.154119 0.001 0.629942 0.000216 4.143808 0.001 0.213825 0.563191 0.001598 4.15959 0.001
58
+ C C14 1 0.50795386 0.17237415 0.70279195 1 0.059046 0.004934 3.57412 0.006 0.032786 0.003511 3.821436 0.004 0.034094 0.002077 3.82729 0.002 -0.002234 0.031453 0.005068 3.817955 0.005
59
+ C C15 1 0.38404130 0.82820163 0.29689134 1 0.057866 0.004836 3.57441 0.006 0.032684 0.003488 3.82083 0.003 0.034016 0.002064 3.82672 0.002 -0.002722 0.031335 0.005032 3.817371 0.005
60
+ C C16 1 0.49204561 0.29721090 0.82762431 1 0.059094 0.004933 3.57415 0.006 0.032808 0.00351 3.821404 0.004 0.034125 0.002077 3.827245 0.002 -0.00227 0.031483 0.005067 3.81791 0.005
61
+ C C17 1 0.61595768 0.70310525 0.17180188 1 0.057882 0.004836 3.57436 0.006 0.032768 0.003488 3.820715 0.003 0.034099 0.002064 3.826603 0.002 -0.00272 0.031419 0.005032 3.817253 0.005
62
+ O O18 1 0.97716680 0.13683030 0.47394699 1 -0.614897 0.038486 2.095507 0.067 -0.577698 0.023987 2.363909 0.043 -0.613409 0.017241 2.3527 0.033 -0.300856 -0.549006 0.030225 2.370369 0.051
63
+ O O19 1 0.58535968 0.86358101 0.52769670 1 -0.613161 0.039108 2.095733 0.068 -0.577197 0.024342 2.365795 0.043 -0.61287 0.017515 2.354517 0.033 -0.300622 -0.548463 0.030629 2.372281 0.052
64
+ O O20 1 0.02283070 0.52604609 0.86317105 1 -0.614772 0.038473 2.095954 0.067 -0.57765 0.023982 2.364263 0.043 -0.613364 0.017237 2.353061 0.033 -0.30087 -0.548994 0.030215 2.370768 0.051
65
+ O O21 1 0.41463856 0.47229159 0.13643051 1 -0.613362 0.039121 2.095324 0.068 -0.577424 0.024347 2.365429 0.043 -0.61309 0.017519 2.354138 0.033 -0.300741 -0.548682 0.030638 2.371892 0.052
66
+ O O22 1 0.93577988 0.93710448 0.75576650 1 -0.559142 0.052912 2.092695 0.09 -0.537444 0.031394 2.375546 0.055 -0.573846 0.022072 2.364859 0.041 -0.293307 -0.507863 0.040522 2.382177 0.067
67
+ O O23 1 0.63690293 0.05989785 0.24423194 1 -0.559938 0.052207 2.08278 0.089 -0.538641 0.030875 2.365736 0.054 -0.574979 0.021627 2.355151 0.04 -0.293646 -0.509048 0.040004 2.372288 0.067
68
+ O O24 1 0.06420817 0.24422960 0.06291163 1 -0.559177 0.052956 2.092027 0.09 -0.53756 0.031409 2.374811 0.055 -0.573966 0.022082 2.364125 0.041 -0.293426 -0.50796 0.040549 2.381399 0.067
69
+ O O25 1 0.36310380 0.75575557 0.94011896 1 -0.559666 0.052165 2.083319 0.089 -0.538537 0.03086 2.366333 0.054 -0.574873 0.021617 2.355754 0.04 -0.29362 -0.508952 0.039978 2.3729 0.067
70
+ O O26 1 0.38365606 0.28142461 0.54668940 1 -0.500693 0.033569 2.148102 0.057 -0.470789 0.02467 2.401698 0.042 -0.494859 0.018222 2.390222 0.034 -0.369092 -0.450369 0.030673 2.408701 0.05
71
+ O O27 1 0.21170352 0.71928795 0.45254592 1 -0.499934 0.033772 2.148987 0.057 -0.47011 0.024802 2.401485 0.043 -0.494331 0.018298 2.390456 0.034 -0.368957 -0.44967 0.030862 2.40826 0.05
72
+ O O28 1 0.61635032 0.45330857 0.71856915 1 -0.500725 0.033576 2.148096 0.057 -0.47081 0.024675 2.401653 0.042 -0.494899 0.018225 2.390185 0.034 -0.369087 -0.450386 0.030677 2.408651 0.05
73
+ O O29 1 0.78829783 0.54745068 0.28071366 1 -0.499996 0.033764 2.149078 0.057 -0.47016 0.024797 2.401516 0.043 -0.494369 0.018295 2.390474 0.034 -0.368971 -0.449715 0.030859 2.408289 0.05
qmof_database/relaxed_structures/qmof-8140415.cif ADDED
@@ -0,0 +1,176 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH10C8S2N2O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.97375235
5
+ _cell_length_b 9.71488753
6
+ _cell_length_c 18.52170000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 99.67236495
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH10C8S2N2O9
12
+ _chemical_formula_sum 'Sr4 H40 C32 S8 N8 O36'
13
+ _cell_volume 1414.37119926
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
+ Sr Sr0 1 0.26186006 0.56239845 0.53144420 1 0 1.650946 0 1.089982 0 0 1.503771 0 1.470424 0 0 1.539771 0 1.427107 0 1.700272 0 0.997903 1.477061 0 1.501325 0
50
+ Sr Sr1 1 0.23813954 0.93760050 0.03144366 1 0 1.650943 0 1.089991 0 0 1.503773 0 1.470443 0 0 1.539775 0 1.427125 0 1.700247 0 0.997915 1.477061 0 1.501345 0
51
+ Sr Sr2 1 0.73813885 0.43759981 0.46855634 1 0 1.650951 0 1.089982 0 0 1.503776 0 1.470437 0 0 1.539774 0 1.427121 0 1.700226 0 0.997908 1.477064 0 1.501337 0
52
+ Sr Sr3 1 0.76185979 0.06239984 0.96855580 1 0 1.650948 0 1.089959 0 0 1.503787 0 1.470388 0 0 1.539783 0 1.427074 0 1.700225 0 0.997904 1.477072 0 1.50129 0
53
+ H H4 1 0.30512739 0.78211724 0.67522366 1 0 0.443708 0 0.839077 0 0 0.418903 0 0.890779 0 0 0.427953 0 0.877393 0 0.656711 0 0.307462 0.412468 0 0.900322 0
54
+ H H5 1 0.19487220 0.71788171 0.17522366 1 0 0.443671 0 0.839127 0 0 0.41887 0 0.890824 0 0 0.42792 0 0.877437 0 0.656687 0 0.307452 0.412436 0 0.900367 0
55
+ H H6 1 0.69487151 0.21788101 0.32477580 1 0 0.443678 0 0.839117 0 0 0.418881 0 0.890805 0 0 0.427931 0 0.87742 0 0.656676 0 0.307459 0.412448 0 0.900347 0
56
+ H H7 1 0.80512691 0.28211759 0.82477634 1 0 0.443684 0 0.839111 0 0 0.418879 0 0.890812 0 0 0.427929 0 0.877425 0 0.656704 0 0.307455 0.412445 0 0.900354 0
57
+ H H8 1 0.34252138 0.86503441 0.60413083 1 0 0.437753 0 0.848681 0 0 0.408128 0 0.909975 0 0 0.417564 0 0.895935 0 0.626375 0 0.305432 0.401239 0 0.920275 0
58
+ H H9 1 0.15747821 0.63496454 0.10413137 1 0 0.437778 0 0.848649 0 0 0.408137 0 0.909971 0 0 0.417575 0 0.895928 0 0.626382 0 0.305429 0.401245 0 0.920276 0
59
+ H H10 1 0.65747773 0.13496489 0.39586809 1 0 0.437758 0 0.848667 0 0 0.408128 0 0.909969 0 0 0.417565 0 0.895928 0 0.626382 0 0.305432 0.401237 0 0.920272 0
60
+ H H11 1 0.84252112 0.36503580 0.89586863 1 0 0.437787 0 0.848641 0 0 0.408151 0 0.909953 0 0 0.417589 0 0.895911 0 0.626367 0 0.305436 0.401259 0 0.920258 0
61
+ H H12 1 0.56834974 0.69436025 0.69639936 1 0 0.164207 0 0.95416 0 0 0.171223 0 1.015119 0 0 0.176381 0 1.012797 0 0.120082 0 0.116619 0.167545 0 1.017023 0
62
+ H H13 1 0.93165604 0.80563974 0.19639828 1 0 0.164229 0 0.95421 0 0 0.171236 0 1.015176 0 0 0.176395 0 1.012853 0 0.12017 0 0.116616 0.167558 0 1.01708 0
63
+ H H14 1 0.43165503 0.30564218 0.30360010 1 0 0.164227 0 0.954159 0 0 0.17126 0 1.015106 0 0 0.176419 0 1.012781 0 0.12007 0 0.116624 0.167582 0 1.01701 0
64
+ H H15 1 0.06834956 0.19436060 0.80360010 1 0 0.164182 0 0.954182 0 0 0.171203 0 1.015138 0 0 0.176361 0 1.012815 0 0.120086 0 0.116604 0.167525 0 1.017042 0
65
+ H H16 1 0.91460311 0.76263994 0.82645276 1 0 0.146009 0 0.935379 0 0 0.163242 0 0.99685 0 0 0.166199 0 0.995067 0 0.093644 0 0.105722 0.161174 0 0.998103 0
66
+ H H17 1 0.58539787 0.73736110 0.32645168 1 0 0.146048 0 0.935355 0 0 0.16328 0 0.996825 0 0 0.166236 0 0.995043 0 0.093671 0 0.105745 0.161212 0 0.998078 0
67
+ H H18 1 0.08539726 0.23735936 0.17354724 1 0 0.146033 0 0.935399 0 0 0.163267 0 0.996868 0 0 0.166221 0 0.995084 0 0.093653 0 0.105736 0.161199 0 0.998119 0
68
+ H H19 1 0.41460418 0.26264029 0.67354670 1 0 0.146006 0 0.935388 0 0 0.163236 0 0.996859 0 0 0.166191 0 0.995078 0 0.093635 0 0.105718 0.161168 0 0.998112 0
69
+ H H20 1 0.74807602 0.84136885 0.78826080 1 0 0.145646 0 0.969993 0 0 0.163367 0 1.028754 0 0 0.166132 0 1.027575 0 0.115578 0 0.104309 0.161368 0 1.029704 0
70
+ H H21 1 0.75192307 0.65862906 0.28826134 1 0 0.145632 0 0.970022 0 0 0.163358 0 1.028773 0 0 0.166122 0 1.027596 0 0.115559 0 0.10431 0.161358 0 1.029724 0
71
+ H H22 1 0.25192310 0.15863045 0.21173866 1 0 0.145635 0 0.970029 0 0 0.163363 0 1.028774 0 0 0.166128 0 1.027596 0 0.115563 0 0.104311 0.161364 0 1.029724 0
72
+ H H23 1 0.24807687 0.34136815 0.71173866 1 0 0.14563 0 0.970035 0 0 0.163348 0 1.028793 0 0 0.166113 0 1.027614 0 0.115577 0 0.104306 0.16135 0 1.029743 0
73
+ H H24 1 0.95724984 0.87271861 0.75025403 1 0 0.130596 0 0.92888 0 0 0.152317 0 0.988602 0 0 0.15411 0 0.988517 0 0.06616 0 0.101945 0.150976 0 0.988799 0
74
+ H H25 1 0.54275093 0.62728138 0.25025349 1 0 0.130586 0 0.928897 0 0 0.15231 0 0.988615 0 0 0.154103 0 0.988529 0 0.066155 0 0.101938 0.150968 0 0.988812 0
75
+ H H26 1 0.04275096 0.12728278 0.24974651 1 0 0.130605 0 0.928899 0 0 0.152327 0 0.988615 0 0 0.15412 0 0.988529 0 0.06616 0 0.101946 0.150983 0 0.988814 0
76
+ H H27 1 0.45724965 0.37271896 0.74974597 1 0 0.130599 0 0.928887 0 0 0.152318 0 0.988603 0 0 0.154111 0 0.988518 0 0.066159 0 0.101945 0.150977 0 0.9888 0
77
+ H H28 1 0.05880035 0.88637246 0.58908308 1 0 0.161625 0 0.969531 0 0 0.166956 0 1.033274 0 0 0.172286 0 1.030584 0 0.153629 0 0.11308 0.163198 0 1.035333 0
78
+ H H29 1 0.44119778 0.61362544 0.08908200 1 0 0.161613 0 0.96953 0 0 0.166935 0 1.033278 0 0 0.172264 0 1.030587 0 0.153616 0 0.113077 0.163178 0 1.035333 0
79
+ H H30 1 0.94119708 0.11362475 0.41091854 1 0 0.16162 0 0.969518 0 0 0.166934 0 1.033274 0 0 0.172263 0 1.030583 0 0.153579 0 0.113076 0.163177 0 1.035329 0
80
+ H H31 1 0.55880030 0.38637490 0.91091800 1 0 0.161644 0 0.969519 0 0 0.166971 0 1.033265 0 0 0.172301 0 1.030574 0 0.153592 0 0.113096 0.163214 0 1.03532 0
81
+ H H32 1 0.81823402 0.16429937 0.60504543 1 0 0.147348 0 0.932416 0 0 0.164836 0 0.996113 0 0 0.167701 0 0.994648 0 0.085687 0 0.109602 0.162643 0 0.997349 0
82
+ H H33 1 0.68176315 0.33569924 0.10504543 1 0 0.147323 0 0.93236 0 0 0.164797 0 0.996081 0 0 0.167663 0 0.994613 0 0.085667 0 0.109585 0.162603 0 0.997321 0
83
+ H H34 1 0.18176385 0.83569993 0.39495457 1 0 0.147318 0 0.932359 0 0 0.164792 0 0.996083 0 0 0.167658 0 0.994615 0 0.085667 0 0.109585 0.162599 0 0.997321 0
84
+ H H35 1 0.31823471 0.66430006 0.89495457 1 0 0.147321 0 0.932439 0 0 0.164811 0 0.996132 0 0 0.167676 0 0.994668 0 0.085674 0 0.10959 0.162617 0 0.99737 0
85
+ H H36 1 0.97166995 0.08601424 0.65417159 1 0 0.135997 0 0.931836 0 0 0.158218 0 0.987427 0 0 0.15983 0 0.987756 0 0.095563 0 0.103099 0.156969 0 0.987374 0
86
+ H H37 1 0.52832890 0.41398646 0.15417105 1 0 0.135982 0 0.931856 0 0 0.158203 0 0.987448 0 0 0.159813 0 0.987778 0 0.095551 0 0.103097 0.156954 0 0.987395 0
87
+ H H38 1 0.02832938 0.91398611 0.34582841 1 0 0.135987 0 0.931859 0 0 0.158209 0 0.987451 0 0 0.159818 0 0.987782 0 0.095549 0 0.103093 0.156959 0 0.987399 0
88
+ H H39 1 0.47166918 0.58601389 0.84582895 1 0 0.136036 0 0.93183 0 0 0.15822 0 0.987457 0 0 0.159831 0 0.987785 0 0.095572 0 0.103097 0.15697 0 0.987405 0
89
+ H H40 1 0.74966644 0.04762453 0.67594983 1 0 0.143035 0 0.912546 0 0 0.165154 0 0.966746 0 0 0.168218 0 0.964688 0 0.05653 0 0.106725 0.162745 0 0.968532 0
90
+ H H41 1 0.75033242 0.45237616 0.17594929 1 0 0.143014 0 0.912622 0 0 0.165126 0 0.966822 0 0 0.168192 0 0.964763 0 0.056545 0 0.106693 0.162721 0 0.968605 0
91
+ H H42 1 0.25033311 0.95237685 0.32405071 1 0 0.143022 0 0.912544 0 0 0.165141 0 0.966748 0 0 0.168206 0 0.964689 0 0.056544 0 0.10671 0.162734 0 0.968533 0
92
+ H H43 1 0.24966566 0.54762418 0.82405071 1 0 0.143034 0 0.912533 0 0 0.165154 0 0.966729 0 0 0.168219 0 0.964671 0 0.056538 0 0.106717 0.162746 0 0.968515 0
93
+ C C44 1 0.65696261 0.53308277 0.63150305 1 0 0.661873 0 3.889302 0 0 0.621662 0 4.174633 0 0 0.65563 0 4.169904 0 1.318925 0 0.235603 0.598749 0 4.177202 0
94
+ C C45 1 0.84303838 0.96691827 0.13150305 1 0 0.66191 0 3.889027 0 0 0.621692 0 4.174356 0 0 0.655648 0 4.169645 0 1.319064 0 0.235618 0.59878 0 4.176927 0
95
+ C C46 1 0.34303694 0.46691862 0.36849641 1 0 0.661902 0 3.889315 0 0 0.621696 0 4.174637 0 0 0.655656 0 4.169921 0 1.318928 0 0.235619 0.598784 0 4.177207 0
96
+ C C47 1 0.15696242 0.03308312 0.86849695 1 0 0.661875 0 3.889311 0 0 0.621658 0 4.174656 0 0 0.655622 0 4.169932 0 1.318926 0 0.235609 0.598745 0 4.177225 0
97
+ C C48 1 0.67070925 0.63423987 0.68988052 1 0 -0.441459 0 3.681057 0 0 -0.467274 0 3.945714 0 0 -0.485278 0 3.959543 0 0.062051 0 -0.130961 -0.455368 0 3.936455 0
98
+ C C49 1 0.82929507 0.86575907 0.18987944 1 0 -0.441519 0 3.681075 0 0 -0.467302 0 3.945713 0 0 -0.485304 0 3.959552 0 0.061744 0 -0.130968 -0.455399 0 3.936455 0
99
+ C C50 1 0.32929574 0.36576360 0.31011786 1 0 -0.441516 0 3.681065 0 0 -0.467344 0 3.945705 0 0 -0.485354 0 3.959553 0 0.06201 0 -0.130973 -0.455439 0 3.936448 0
100
+ C C51 1 0.17071010 0.13423918 0.81011948 1 0 -0.441451 0 3.681052 0 0 -0.467268 0 3.945693 0 0 -0.485276 0 3.95954 0 0.062062 0 -0.130954 -0.455361 0 3.936435 0
101
+ C C52 1 0.81739819 0.67291151 0.72731769 1 0 0.438639 0 3.704029 0 0 0.422832 0 3.980904 0 0 0.442917 0 3.99143 0 0.325948 0 0.110909 0.409384 0 3.973298 0
102
+ C C53 1 0.68260614 0.82708744 0.22731715 1 0 0.438564 0 3.704053 0 0 0.422737 0 3.980946 0 0 0.442816 0 3.991481 0 0.32597 0 0.110857 0.409293 0 3.973337 0
103
+ C C54 1 0.18260616 0.32708883 0.27268123 1 0 0.438629 0 3.703979 0 0 0.422832 0 3.980857 0 0 0.442915 0 3.991384 0 0.325952 0 0.110887 0.409385 0 3.97325 0
104
+ C C55 1 0.31739800 0.17291186 0.77268177 1 0 0.438635 0 3.70399 0 0 0.422846 0 3.980836 0 0 0.442926 0 3.991368 0 0.32594 0 0.110919 0.409399 0 3.973232 0
105
+ C C56 1 0.85988411 0.79428625 0.77606105 1 0 -0.389514 0 3.675158 0 0 -0.468409 0 3.90935 0 0 -0.473737 0 3.914104 0 -0.067294 0 -0.238472 -0.464463 0 3.90592 0
106
+ C C57 1 0.64011644 0.70571270 0.27606051 1 0 -0.389539 0 3.675224 0 0 -0.468428 0 3.90941 0 0 -0.473755 0 3.914165 0 -0.06729 0 -0.238487 -0.464481 0 3.905978 0
107
+ C C58 1 0.14011751 0.20571305 0.22393895 1 0 -0.389552 0 3.675255 0 0 -0.468453 0 3.909441 0 0 -0.473774 0 3.914187 0 -0.067292 0 -0.238486 -0.464504 0 3.906012 0
108
+ C C59 1 0.35988393 0.29428660 0.72393895 1 0 -0.389534 0 3.675254 0 0 -0.468414 0 3.909412 0 0 -0.473742 0 3.914169 0 -0.067298 0 -0.238477 -0.464468 0 3.905981 0
109
+ C C60 1 0.89576784 0.74959172 0.51510930 1 0 0.665349 0 3.874681 0 0 0.627823 0 4.153991 0 0 0.66182 0 4.149123 0 1.287816 0 0.235234 0.605081 0 4.156373 0
110
+ C C61 1 0.60423146 0.75040723 0.01510822 1 0 0.665286 0 3.874732 0 0 0.627696 0 4.154129 0 0 0.661692 0 4.149263 0 1.287405 0 0.235162 0.604954 0 4.156514 0
111
+ C C62 1 0.10422981 0.25040654 0.48489232 1 0 0.665289 0 3.874752 0 0 0.627746 0 4.15407 0 0 0.661744 0 4.149201 0 1.287381 0 0.235154 0.605003 0 4.156452 0
112
+ C C63 1 0.39576766 0.24959207 0.98489232 1 0 0.665331 0 3.874628 0 0 0.627771 0 4.153989 0 0 0.661768 0 4.149123 0 1.287512 0 0.235199 0.605028 0 4.156372 0
113
+ C C64 1 0.93562581 0.86917462 0.56258443 1 0 -0.431664 0 3.697034 0 0 -0.458534 0 3.962148 0 0 -0.476633 0 3.977337 0 0.04764 0 -0.13204 -0.446695 0 3.95196 0
114
+ C C65 1 0.56437245 0.63082537 0.06258389 1 0 -0.431607 0 3.696998 0 0 -0.458427 0 3.962119 0 0 -0.476526 0 3.977311 0 0.047629 0 -0.132012 -0.446589 0 3.951932 0
115
+ C C66 1 0.06437184 0.13082363 0.43741719 1 0 -0.431594 0 3.697027 0 0 -0.458428 0 3.962108 0 0 -0.476526 0 3.977297 0 0.047657 0 -0.132002 -0.446589 0 3.95192 0
116
+ C C67 1 0.43562563 0.36917498 0.93741611 1 0 -0.431655 0 3.697028 0 0 -0.458517 0 3.962139 0 0 -0.476617 0 3.977329 0 0.047685 0 -0.132036 -0.446678 0 3.951951 0
117
+ C C68 1 0.82029703 0.95162399 0.57942360 1 0 0.431011 0 3.695695 0 0 0.417206 0 3.969704 0 0 0.436237 0 3.981263 0 0.352188 0 0.109017 0.404304 0 3.96167 0
118
+ C C69 1 0.67970123 0.54837600 0.07942306 1 0 0.430964 0 3.695777 0 0 0.417145 0 3.969808 0 0 0.436176 0 3.981368 0 0.35219 0 0.108995 0.404239 0 3.961782 0
119
+ C C70 1 0.17969958 0.04837531 0.42057694 1 0 0.430906 0 3.695833 0 0 0.417121 0 3.969818 0 0 0.436152 0 3.981377 0 0.352206 0 0.108973 0.404214 0 3.96179 0
120
+ C C71 1 0.32029831 0.45162539 0.92057694 1 0 0.430959 0 3.695764 0 0 0.417185 0 3.969725 0 0 0.436217 0 3.981283 0 0.352178 0 0.10901 0.404283 0 3.961693 0
121
+ C C72 1 0.84273223 0.06872660 0.63179946 1 0 -0.381656 0 3.674826 0 0 -0.46348 0 3.912591 0 0 -0.468222 0 3.917201 0 -0.033416 0 -0.233552 -0.459863 0 3.90955 0
122
+ C C73 1 0.65726663 0.43127409 0.13179946 1 0 -0.381592 0 3.674901 0 0 -0.463393 0 3.912675 0 0 -0.468136 0 3.917292 0 -0.03338 0 -0.233512 -0.45978 0 3.909634 0
123
+ C C74 1 0.15726711 0.93127374 0.36820054 1 0 -0.381573 0 3.674815 0 0 -0.463399 0 3.912592 0 0 -0.468141 0 3.917208 0 -0.033414 0 -0.233516 -0.459783 0 3.90955 0
124
+ C C75 1 0.34273167 0.56872729 0.86820108 1 0 -0.381651 0 3.67486 0 0 -0.463454 0 3.912614 0 0 -0.468196 0 3.917222 0 -0.033417 0 -0.233531 -0.459839 0 3.909576 0
125
+ S S76 1 0.92688526 0.45284709 0.67689251 1 0 1.453882 0 5.569892 0 0 1.336192 0 6.111021 0 0 1.390793 0 6.08532 0 3.51224 0 0.666266 1.298686 0 6.127667 0
126
+ S S77 1 0.57311546 0.04715047 0.17689197 1 0 1.45388 0 5.569718 0 0 1.336232 0 6.110808 0 0 1.390827 0 6.085112 0 3.512215 0 0.666305 1.298723 0 6.127454 0
127
+ S S78 1 0.07311490 0.54715116 0.32310803 1 0 1.453887 0 5.56971 0 0 1.336239 0 6.110807 0 0 1.39084 0 6.085104 0 3.512242 0 0.66628 1.29873 0 6.127455 0
128
+ S S79 1 0.42688449 0.95284674 0.82310749 1 0 1.453884 0 5.569904 0 0 1.336214 0 6.111018 0 0 1.390809 0 6.085323 0 3.512124 0 0.666281 1.298704 0 6.127666 0
129
+ S S80 1 0.63004710 0.84049068 0.47293445 1 0 1.460761 0 5.540276 0 0 1.342415 0 6.083225 0 0 1.397276 0 6.056993 0 3.483601 0 0.667005 1.304651 0 6.100342 0
130
+ S S81 1 0.86995138 0.65951035 0.97293499 1 0 1.460664 0 5.540293 0 0 1.34234 0 6.083235 0 0 1.397198 0 6.057007 0 3.483594 0 0.667005 1.304574 0 6.100359 0
131
+ S S82 1 0.36995098 0.15950966 0.52706501 1 0 1.460575 0 5.540392 0 0 1.342254 0 6.08333 0 0 1.397113 0 6.057103 0 3.483595 0 0.666959 1.304487 0 6.100451 0
132
+ S S83 1 0.13004691 0.34049103 0.02706609 1 0 1.460701 0 5.540405 0 0 1.34235 0 6.083356 0 0 1.397211 0 6.057124 0 3.483522 0 0.666986 1.304584 0 6.100475 0
133
+ N N84 1 0.78409252 0.45744571 0.61931410 1 0 -0.752469 0 3.019579 0 0 -0.699325 0 3.319957 0 0 -0.727625 0 3.319446 0 -1.466395 0 -0.4098 -0.680081 0 3.319754 0
134
+ N N85 1 0.71591113 0.04255394 0.11931356 1 0 -0.752463 0 3.01947 0 0 -0.699334 0 3.319873 0 0 -0.727631 0 3.319369 0 -1.466409 0 -0.409812 -0.680092 0 3.319672 0
135
+ N N86 1 0.21590932 0.54255463 0.38068590 1 0 -0.752413 0 3.019514 0 0 -0.699303 0 3.319938 0 0 -0.727601 0 3.319429 0 -1.466427 0 -0.409791 -0.68006 0 3.319736 0
136
+ N N87 1 0.28409175 0.95744536 0.88068590 1 0 -0.752479 0 3.019581 0 0 -0.699341 0 3.319966 0 0 -0.72764 0 3.319457 0 -1.466441 0 -0.409803 -0.680098 0 3.319764 0
137
+ N N88 1 0.74561966 0.72500309 0.47823094 1 0 -0.757568 0 3.016456 0 0 -0.702949 0 3.313424 0 0 -0.731368 0 3.312924 0 -1.439274 0 -0.416361 -0.683484 0 3.313147 0
138
+ N N89 1 0.75438008 0.77499794 0.97823148 1 0 -0.757555 0 3.016499 0 0 -0.702911 0 3.313477 0 0 -0.731331 0 3.312982 0 -1.439309 0 -0.416378 -0.683431 0 3.313164 0
139
+ N N90 1 0.25437968 0.27499725 0.52176852 1 0 -0.757535 0 3.016499 0 0 -0.702916 0 3.313468 0 0 -0.731334 0 3.312969 0 -1.439294 0 -0.416362 -0.683451 0 3.313193 0
140
+ N N91 1 0.24561968 0.22500449 0.02176960 1 0 -0.757559 0 3.016506 0 0 -0.702916 0 3.313473 0 0 -0.731334 0 3.312976 0 -1.439284 0 -0.416348 -0.683454 0 3.313203 0
141
+ O O92 1 0.30306465 0.77063740 0.62272092 1 0 -0.878108 0 1.779948 0 0 -0.830168 0 1.951848 0 0 -0.847258 0 1.921838 0 -1.275971 0 -0.620641 -0.817678 0 1.973032 0
142
+ O O93 1 0.19693370 0.72936155 0.12272146 1 0 -0.878111 0 1.779973 0 0 -0.830165 0 1.951867 0 0 -0.847255 0 1.921855 0 -1.275961 0 -0.620641 -0.817675 0 1.973053 0
143
+ O O94 1 0.69693447 0.22936190 0.37727800 1 0 -0.878099 0 1.779994 0 0 -0.830171 0 1.951902 0 0 -0.847259 0 1.921891 0 -1.275932 0 -0.62065 -0.817682 0 1.973087 0
144
+ O O95 1 0.80306542 0.27063775 0.87727854 1 0 -0.878124 0 1.779931 0 0 -0.830187 0 1.951835 0 0 -0.847278 0 1.921823 0 -1.275935 0 -0.62065 -0.817698 0 1.973018 0
145
+ O O96 1 0.53667900 0.52020371 0.58610711 1 0 -0.684876 0 1.977502 0 0 -0.628444 0 2.227934 0 0 -0.652263 0 2.217845 0 -1.205989 0 -0.366813 -0.611657 0 2.234357 0
146
+ O O97 1 0.96332345 0.97979837 0.08610603 1 0 -0.684887 0 1.97731 0 0 -0.628464 0 2.227775 0 0 -0.65228 0 2.217693 0 -1.206049 0 -0.366815 -0.611679 0 2.234197 0
147
+ O O98 1 0.46332115 0.47979454 0.41389343 1 0 -0.684893 0 1.977466 0 0 -0.628456 0 2.227895 0 0 -0.652272 0 2.217812 0 -1.206006 0 -0.36682 -0.611669 0 2.234318 0
148
+ O O99 1 0.03668050 0.02020615 0.91389343 1 0 -0.68487 0 1.97752 0 0 -0.628429 0 2.227933 0 0 -0.652245 0 2.217846 0 -1.205985 0 -0.366807 -0.611644 0 2.234358 0
149
+ O O100 1 0.95492274 0.60533352 0.71958136 1 0 -0.408721 0 2.17954 0 0 -0.33262 0 2.41043 0 0 -0.352925 0 2.403659 0 -1.08855 0 -0.155266 -0.318533 0 2.414552 0
150
+ O O101 1 0.54508011 0.89466439 0.21958028 1 0 -0.408579 0 2.179517 0 0 -0.332488 0 2.410428 0 0 -0.352785 0 2.403657 0 -1.088471 0 -0.155191 -0.318402 0 2.41455 0
151
+ O O102 1 0.04507889 0.39466578 0.28041864 1 0 -0.4087 0 2.179575 0 0 -0.332602 0 2.410458 0 0 -0.352907 0 2.403687 0 -1.088512 0 -0.155237 -0.318516 0 2.414582 0
152
+ O O103 1 0.45492402 0.10533491 0.78041864 1 0 -0.408653 0 2.179476 0 0 -0.332574 0 2.410372 0 0 -0.352871 0 2.4036 0 -1.088394 0 -0.155265 -0.318487 0 2.414496 0
153
+ O O104 1 0.88117205 0.34817733 0.73218981 1 0 -0.631991 0 1.944734 0 0 -0.581494 0 2.182782 0 0 -0.603811 0 2.169053 0 -1.307606 0 -0.301026 -0.565947 0 2.191911 0
154
+ O O105 1 0.61882157 0.15182232 0.23218927 1 0 -0.632036 0 1.944585 0 0 -0.58154 0 2.182608 0 0 -0.603855 0 2.168883 0 -1.307527 0 -0.30105 -0.565994 0 2.191739 0
155
+ O O106 1 0.11882122 0.65182406 0.26781181 1 0 -0.632011 0 1.944581 0 0 -0.581509 0 2.182598 0 0 -0.603826 0 2.168869 0 -1.307537 0 -0.301013 -0.565962 0 2.191729 0
156
+ O O107 1 0.38117253 0.84817698 0.76781019 1 0 -0.632013 0 1.944752 0 0 -0.581515 0 2.182787 0 0 -0.603831 0 2.169062 0 -1.307614 0 -0.301027 -0.565967 0 2.191917 0
157
+ O O108 1 0.09063544 0.45301312 0.64347009 1 0 -0.661352 0 2.020623 0 0 -0.605779 0 2.279992 0 0 -0.627798 0 2.26537 0 -1.336289 0 -0.326439 -0.590494 0 2.289783 0
158
+ O O109 1 0.40936368 0.04698131 0.14346901 1 0 -0.661324 0 2.020597 0 0 -0.605797 0 2.279988 0 0 -0.627816 0 2.265367 0 -1.336284 0 -0.326456 -0.5905 0 2.289773 0
159
+ O O110 1 0.90936283 0.54698201 0.35653099 1 0 -0.661344 0 2.020575 0 0 -0.605811 0 2.279956 0 0 -0.627829 0 2.265331 0 -1.336296 0 -0.326468 -0.590518 0 2.289743 0
160
+ O O111 1 0.59063584 0.95301381 0.85652991 1 0 -0.661367 0 2.020638 0 0 -0.605799 0 2.279988 0 0 -0.627818 0 2.265369 0 -1.33628 0 -0.32645 -0.590509 0 2.289778 0
161
+ O O112 1 0.99178420 0.65825732 0.50984467 1 0 -0.696359 0 1.981796 0 0 -0.640405 0 2.232937 0 0 -0.664221 0 2.222601 0 -1.205649 0 -0.37739 -0.623476 0 2.239345 0
162
+ O O113 1 0.50821532 0.84174267 0.00984359 1 0 -0.696334 0 1.981819 0 0 -0.640363 0 2.232986 0 0 -0.664178 0 2.222651 0 -1.205246 0 -0.377348 -0.623434 0 2.239394 0
163
+ O O114 1 0.00821366 0.34174197 0.49015641 1 0 -0.696368 0 1.981877 0 0 -0.640404 0 2.233014 0 0 -0.664222 0 2.222681 0 -1.20522 0 -0.377364 -0.623473 0 2.23942 0
164
+ O O115 1 0.49178402 0.15825768 0.99015695 1 0 -0.696339 0 1.981794 0 0 -0.640391 0 2.232959 0 0 -0.664206 0 2.222624 0 -1.205318 0 -0.377371 -0.623461 0 2.239369 0
165
+ O O116 1 0.65975972 0.93155045 0.54914722 1 0 -0.417481 0 2.202313 0 0 -0.34029 0 2.43726 0 0 -0.361245 0 2.432218 0 -1.094195 0 -0.155351 -0.325735 0 2.440386 0
166
+ O O117 1 0.84023876 0.56845058 0.04914776 1 0 -0.417383 0 2.202404 0 0 -0.340209 0 2.437346 0 0 -0.361163 0 2.432309 0 -1.094175 0 -0.155265 -0.325652 0 2.44047 0
167
+ O O118 1 0.34023857 0.06845093 0.45085224 1 0 -0.417347 0 2.202414 0 0 -0.340183 0 2.437341 0 0 -0.361138 0 2.432304 0 -1.094163 0 -0.155251 -0.325625 0 2.440465 0
168
+ O O119 1 0.15976057 0.43154976 0.95085332 1 0 -0.417431 0 2.202329 0 0 -0.340242 0 2.437253 0 0 -0.361197 0 2.432211 0 -1.094177 0 -0.155321 -0.325686 0 2.440378 0
169
+ O O120 1 0.67970324 0.94017339 0.41558766 1 0 -0.625837 0 1.940077 0 0 -0.575268 0 2.179857 0 0 -0.597632 0 2.166551 0 -1.312827 0 -0.299019 -0.559697 0 2.188787 0
170
+ O O121 1 0.82029796 0.55982869 0.91558874 1 0 -0.625846 0 1.940064 0 0 -0.575292 0 2.179856 0 0 -0.597651 0 2.16655 0 -1.312765 0 -0.299059 -0.559721 0 2.188787 0
171
+ O O122 1 0.32029778 0.05982904 0.58441180 1 0 -0.625775 0 1.940027 0 0 -0.575233 0 2.17982 0 0 -0.597593 0 2.166514 0 -1.312778 0 -0.299014 -0.559661 0 2.18875 0
172
+ O O123 1 0.17970284 0.44017269 0.08441234 1 0 -0.625832 0 1.94011 0 0 -0.575262 0 2.179894 0 0 -0.597626 0 2.166587 0 -1.31277 0 -0.299026 -0.55969 0 2.188824 0
173
+ O O124 1 0.45172372 0.78053216 0.47528197 1 0 -0.659338 0 2.002855 0 0 -0.609798 0 2.273684 0 0 -0.630792 0 2.257849 0 -1.327182 0 -0.332801 -0.595061 0 2.284237 0
174
+ O O125 1 0.04827756 0.71946888 0.97528305 1 0 -0.659291 0 2.002808 0 0 -0.609761 0 2.273642 0 0 -0.630755 0 2.257807 0 -1.327178 0 -0.332799 -0.595025 0 2.284195 0
175
+ O O126 1 0.54827687 0.21946819 0.52471695 1 0 -0.659289 0 2.002896 0 0 -0.609758 0 2.273728 0 0 -0.630752 0 2.257895 0 -1.327168 0 -0.332808 -0.595019 0 2.284281 0
176
+ O O127 1 0.95172324 0.28053251 0.02471803 1 0 -0.659324 0 2.002875 0 0 -0.609792 0 2.273712 0 0 -0.630787 0 2.257877 0 -1.327178 0 -0.332812 -0.595054 0 2.284266 0
qmof_database/relaxed_structures/qmof-8363535.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Al2H15C30(BrO4)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.01899269
5
+ _cell_length_b 17.25020568
6
+ _cell_length_c 17.25016770
7
+ _cell_angle_alpha 120.00031462
8
+ _cell_angle_beta 90.00035914
9
+ _cell_angle_gamma 89.99899321
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Al2H15C30(BrO4)3
12
+ _chemical_formula_sum 'Al2 H15 C30 Br3 O12'
13
+ _cell_volume 1035.70022319
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 0.99027065 0.50000129 0.50000051 1 2.505941 0 0.428967 1.606689 0 2.560201 0
35
+ Al Al1 1 0.99810318 0.16666947 0.83333030 1 2.505306 0 0.431322 1.598088 0 2.574205 0
36
+ H H2 1 0.53885423 0.41768587 0.83654836 1 0.072723 0 0.10782 0.125176 0 0.988584 0
37
+ H H3 1 0.26164289 0.11458055 0.52676767 1 0.045025 0 0.095117 0.101283 0 1.006536 0
38
+ H H4 1 0.70478385 0.11343051 0.52889976 1 0.045575 0 0.095559 0.101402 0 1.003207 0
39
+ H H5 1 0.72405044 0.20112695 0.44860111 1 0.057735 0 0.092516 0.104703 0 1.008433 0
40
+ H H6 1 0.28132996 0.20235060 0.44567310 1 0.05478 0 0.092314 0.103743 0 1.00803 0
41
+ H H7 1 0.53883176 0.91886637 0.58231659 1 0.074416 0 0.107875 0.125195 0 0.988504 0
42
+ H H8 1 0.26165219 0.91219793 0.88542173 1 0.032579 0 0.095151 0.101316 0 1.006601 0
43
+ H H9 1 0.70479297 0.91547523 0.88657455 1 0.064172 0 0.095592 0.101465 0 1.003133 0
44
+ H H10 1 0.72404928 0.74747967 0.79887672 1 0.055193 0 0.092482 0.104664 0 1.00847 0
45
+ H H11 1 0.28133152 0.74333303 0.79765179 1 0.055578 0 0.092341 0.103773 0 1.007987 0
46
+ H H12 1 0.53884382 0.16344379 0.08112822 1 0.076909 0 0.107874 0.125212 0 0.988549 0
47
+ H H13 1 0.26167810 0.47323399 0.08781267 1 0.049531 0 0.095108 0.101277 0 1.00645 0
48
+ H H14 1 0.70481157 0.47109078 0.08453099 1 0.04364 0 0.095577 0.101485 0 1.003179 0
49
+ H H15 1 0.72407927 0.55138204 0.25252707 1 0.046552 0 0.092514 0.104667 0 1.008447 0
50
+ H H16 1 0.28135883 0.55432298 0.25667477 1 0.058729 0 0.092272 0.103679 0 1.007936 0
51
+ C C17 1 0.49295291 0.42779924 0.36291339 1 1.576478 0 0.27947 0.682406 0 4.053393 0
52
+ C C18 1 0.49294797 0.43511484 0.57219749 1 1.579005 0 0.279584 0.682613 0 4.053435 0
53
+ C C19 1 0.49294268 0.63708812 0.56489156 1 1.671802 0 0.279554 0.68253 0 4.053305 0
54
+ C C20 1 0.49873816 0.23729663 0.76698933 1 1.585472 0 0.282676 0.674947 0 4.05215 0
55
+ C C21 1 0.49876591 0.02969964 0.76270398 1 1.586567 0 0.282569 0.674868 0 4.052234 0
56
+ C C22 1 0.49873856 0.23300505 0.97030044 1 1.561295 0 0.282613 0.674879 0 4.05219 0
57
+ C C23 1 0.50080576 0.28744237 0.71760046 1 -0.073618 0 -0.002212 -0.054777 0 3.967019 0
58
+ C C24 1 0.50071861 0.38717586 0.62409839 1 -0.002233 0 -0.008561 -0.119341 0 3.936875 0
59
+ C C25 1 0.48669811 0.24539283 0.62471045 1 0.103917 0 -0.0077 0.048056 0 3.893704 0
60
+ C C26 1 0.51006638 0.42942060 0.71828538 1 -0.091807 0 -0.00671 0.098533 0 3.937938 0
61
+ C C27 1 0.49750932 0.29393632 0.58002293 1 0.032289 0 -0.002564 0.070606 0 3.882538 0
62
+ C C28 1 0.52006137 0.38143506 0.76385488 1 0.027791 0 -0.088936 -0.158856 0 3.965892 0
63
+ C C29 1 0.48567773 0.15549030 0.53882276 1 -0.01587 0 -0.149207 -0.191048 0 3.86532 0
64
+ C C30 1 0.49765308 0.21051099 0.48797917 1 -0.022451 0 -0.15095 -0.19401 0 3.847495 0
65
+ C C31 1 0.50082604 0.93016234 0.71255867 1 0.079106 0 -0.002257 -0.054818 0 3.967322 0
66
+ C C32 1 0.50069271 0.73692823 0.61282781 1 0.031276 0 -0.008587 -0.119258 0 3.937009 0
67
+ C C33 1 0.48671803 0.87932954 0.75461147 1 0.041524 0 -0.007599 0.048036 0 3.893633 0
68
+ C C34 1 0.51000843 0.78886599 0.57058136 1 -0.096299 0 -0.006681 0.098644 0 3.937581 0
69
+ C C35 1 0.49751717 0.78609103 0.70606425 1 -0.103587 0 -0.002641 0.070452 0 3.882601 0
70
+ C C36 1 0.52004783 0.88242747 0.61857135 1 -0.041998 0 -0.088968 -0.158825 0 3.965826 0
71
+ C C37 1 0.48568898 0.88334113 0.84451371 1 -0.029288 0 -0.149291 -0.191146 0 3.865412 0
72
+ C C38 1 0.49766044 0.77747615 0.78949163 1 -0.023442 0 -0.150926 -0.193924 0 3.847534 0
73
+ C C39 1 0.50077986 0.28239139 0.06983659 1 0.035266 0 -0.002204 -0.054783 0 3.966864 0
74
+ C C40 1 0.50071918 0.37589150 0.26307235 1 0.107658 0 -0.008552 -0.119248 0 3.936993 0
75
+ C C41 1 0.48668392 0.37527840 0.12067503 1 -0.07687 0 -0.007713 0.047979 0 3.893247 0
76
+ C C42 1 0.51007018 0.28170876 0.21113430 1 -0.265461 0 -0.006626 0.098632 0 3.937715 0
77
+ C C43 1 0.49750210 0.41996793 0.21391170 1 0.098732 0 -0.002613 0.070453 0 3.882256 0
78
+ C C44 1 0.52004330 0.23613186 0.11756989 1 0.128299 0 -0.08899 -0.158877 0 3.965541 0
79
+ C C45 1 0.48569777 0.46117082 0.11666598 1 -0.022645 0 -0.149127 -0.19103 0 3.865301 0
80
+ C C46 1 0.49767538 0.51201021 0.22252949 1 -0.006925 0 -0.150973 -0.193888 0 3.847518 0
81
+ Br Br47 1 0.53017200 0.55656326 0.78875756 1 -0.057274 0 0.020518 -0.080867 0 1.502032 0
82
+ Br Br48 1 0.52994920 0.73220499 0.44343688 1 -0.052185 0 0.020467 -0.080997 0 1.501952 0
83
+ Br Br49 1 0.53022792 0.21124052 0.26780808 1 -0.060449 0 0.020506 -0.080896 0 1.502009 0
84
+ O O50 1 0.72456711 0.59880771 0.58380234 1 -1.253175 0 -0.233162 -0.589971 0 2.346595 0
85
+ O O51 1 0.72456899 0.48499489 0.40119477 1 -1.255743 0 -0.233187 -0.589975 0 2.346558 0
86
+ O O52 1 0.72458308 0.41620089 0.51500455 1 -1.252382 0 -0.233212 -0.590066 0 2.346506 0
87
+ O O53 1 0.25297039 0.59778780 0.51140115 1 -1.247936 0 -0.231495 -0.596503 0 2.393871 0
88
+ O O54 1 0.25298799 0.48859976 0.58638922 1 -1.244599 0 -0.231439 -0.5964 0 2.394108 0
89
+ O O55 1 0.25297345 0.41361099 0.40221179 1 -1.246295 0 -0.231441 -0.596431 0 2.393903 0
90
+ O O56 1 0.73185330 0.17674556 0.93026314 1 -1.25983 0 -0.236948 -0.598846 0 2.344367 0
91
+ O O57 1 0.73183651 0.25352752 0.82325719 1 -1.259422 0 -0.236899 -0.598952 0 2.344265 0
92
+ O O58 1 0.73185989 0.06973809 0.74647452 1 -1.258659 0 -0.236828 -0.59877 0 2.344489 0
93
+ O O59 1 0.26281756 0.25098114 0.93232032 1 -1.258827 0 -0.234346 -0.594953 0 2.339008 0
94
+ O O60 1 0.26283047 0.06767928 0.81865486 1 -1.256662 0 -0.234347 -0.594987 0 2.339017 0
95
+ O O61 1 0.26282024 0.18134441 0.74901341 1 -1.254931 0 -0.234465 -0.595009 0 2.339031 0
qmof_database/relaxed_structures/qmof-89f21dc.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H18C27N2O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.83198490
5
+ _cell_length_b 10.91973258
6
+ _cell_length_c 19.49402290
7
+ _cell_angle_alpha 97.54665873
8
+ _cell_angle_beta 92.05652058
9
+ _cell_angle_gamma 98.09814118
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H18C27N2O17
12
+ _chemical_formula_sum 'Zn4 H18 C27 N2 O17'
13
+ _cell_volume 2259.55613551
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.40263841 0.58471459 0.44404991 1 1.314605 0 0.673231 0.961285 0 2.389021 0
35
+ Zn Zn1 1 0.39884575 0.38354547 0.55081848 1 1.317078 0 0.675271 0.967277 0 2.359159 0
36
+ Zn Zn2 1 0.61576361 0.62385247 0.56551846 1 1.320835 0 0.679143 0.979736 0 2.323994 0
37
+ Zn Zn3 1 0.60105570 0.40068117 0.43724085 1 1.315988 0 0.672859 0.961748 0 2.390574 0
38
+ H H4 1 0.30150876 0.51794708 0.23101646 1 0.10705 0 0.106942 0.115101 0 0.999505 0
39
+ H H5 1 0.44669772 0.31110759 0.75133311 1 0.153632 0 0.128879 0.146895 0 0.96465 0
40
+ H H6 1 0.65389318 0.53465333 0.00866642 1 0.075044 0 0.111805 0.11824 0 0.980893 0
41
+ H H7 1 0.65672727 0.39509479 0.09786815 1 0.068418 0 0.104289 0.105868 0 0.997907 0
42
+ H H8 1 0.66745211 0.41005557 0.22693148 1 0.103206 0 0.10872 0.115803 0 0.992333 0
43
+ H H9 1 0.38109501 0.40623152 0.98719739 1 0.068341 0 0.107901 0.105144 0 0.999142 0
44
+ H H10 1 0.63829493 0.68315427 0.91423275 1 0.113262 0 0.125694 0.142307 0 0.964352 0
45
+ H H11 1 0.49922430 0.01005980 0.58029261 1 0.122899 0 0.122891 0.144628 0 0.963117 0
46
+ H H12 1 0.50032365 0.98239649 0.42030860 1 0.118888 0 0.120219 0.141714 0 0.968101 0
47
+ H H13 1 0.02458908 0.64661002 0.51405646 1 0.134565 0 0.121677 0.143689 0 0.964813 0
48
+ H H14 1 0.98479085 0.35773544 0.49174585 1 0.125846 0 0.121727 0.143392 0 0.966279 0
49
+ H H15 1 0.99210060 0.49040830 0.07462134 1 0.015236 0 0.082389 0.10379 0 1.00963 0
50
+ H H16 1 0.05369858 0.46521380 0.99162999 1 0.024003 0 0.085434 0.110553 0 1.00082 0
51
+ H H17 1 0.96450505 0.33950859 0.02506658 1 0.023824 0 0.089273 0.116666 0 0.998248 0
52
+ H H18 1 0.19318470 0.32226794 0.03702987 1 0.047152 0 0.089151 0.077649 0 0.979525 0
53
+ H H19 1 0.13211561 0.34754886 0.11923239 1 0.018324 0 0.08992 0.07911 0 0.974098 0
54
+ H H20 1 0.21070459 0.57677572 0.12809645 1 0.031753 0 0.095902 0.095811 0 0.972725 0
55
+ H H21 1 0.27542249 0.55267659 0.04672584 1 0.050588 0 0.091431 0.088276 0 0.989662 0
56
+ C C22 1 0.49393838 0.16496469 0.48156888 1 1.544644 0 0.226205 0.645492 0 4.168774 0
57
+ C C23 1 0.50840862 0.82895280 0.51712783 1 1.580385 0 0.228576 0.648055 0 4.157935 0
58
+ C C24 1 0.17363901 0.46543220 0.49809220 1 1.593725 0 0.228475 0.650943 0 4.158889 0
59
+ C C25 1 0.83614116 0.53649953 0.50553171 1 1.553337 0 0.228136 0.650703 0 4.157353 0
60
+ C C26 1 0.51640378 0.50700704 0.68463497 1 1.642553 0 0.232107 0.614766 0 4.176685 0
61
+ C C27 1 0.49151027 0.47723942 0.31357208 1 1.58165 0 0.228419 0.60626 0 4.155986 0
62
+ C C28 1 0.48483582 0.46535052 0.23648595 1 -0.044792 0 -0.019856 -0.036494 0 4.0005 0
63
+ C C29 1 0.37829306 0.48989062 0.20093477 1 -0.046105 0 -0.081954 -0.146323 0 3.94583 0
64
+ C C30 1 0.36935144 0.48087386 0.12878068 1 0.033601 0 -0.001919 0.07638 0 3.925067 0
65
+ C C31 1 0.47259948 0.44848855 0.09139361 1 -0.006269 0 -0.005331 0.066528 0 3.980064 0
66
+ C C32 1 0.57933242 0.42341692 0.12739215 1 -0.038458 0 -0.087419 -0.129501 0 3.985675 0
67
+ C C33 1 0.58558198 0.43063956 0.19908673 1 -0.093018 0 -0.08426 -0.094342 0 3.995739 0
68
+ C C34 1 0.50738930 0.38487910 0.85705624 1 0.239489 0 0.086341 0.02862 0 3.886835 0
69
+ C C35 1 0.48848013 0.39296310 0.78694317 1 0.010868 0 -0.060508 -0.114747 0 3.920081 0
70
+ C C36 1 0.57997944 0.60795922 0.80914458 1 0.217995 0 0.094252 0.077519 0 3.916241 0
71
+ C C37 1 0.59840580 0.59987891 0.87908075 1 0.016646 0 -0.067308 -0.164453 0 3.903617 0
72
+ C C38 1 0.56020144 0.48765467 0.90548190 1 0.011485 0 0.013772 0.102981 0 4.000661 0
73
+ C C39 1 0.46995930 0.44342042 0.01595578 1 -0.047573 0 -0.077342 -0.103415 0 3.982763 0
74
+ C C40 1 0.56758315 0.48703010 0.98061970 1 -0.02344 0 -0.087911 -0.139476 0 3.990821 0
75
+ C C41 1 0.52601457 0.50519681 0.76141913 1 0.007613 0 0.000963 -0.057905 0 3.932451 0
76
+ C C42 1 0.49818884 0.96416223 0.52704651 1 -0.070769 0 -0.068922 -0.162125 0 3.869147 0
77
+ C C43 1 0.49499108 0.02825769 0.47308051 1 0.019773 0 -0.072619 -0.168782 0 3.882286 0
78
+ C C44 1 0.97443727 0.55156167 0.50511355 1 0.003177 0 -0.072493 -0.171132 0 3.875572 0
79
+ C C45 1 0.03540685 0.45248628 0.49693381 1 -0.096508 0 -0.071114 -0.16522 0 3.877712 0
80
+ C C46 1 0.25231575 0.50817334 0.09307855 1 -0.029919 0 -0.158688 -0.198713 0 3.970483 0
81
+ C C47 1 0.15366563 0.39175605 0.07259266 1 -0.029121 0 -0.163018 -0.089801 0 3.962499 0
82
+ C C48 1 0.03438564 0.42319598 0.03912676 1 -0.056131 0 -0.243204 -0.351808 0 3.985655 0
83
+ N N49 1 0.60983451 0.73355016 0.78783698 1 0.427358 0 0.061008 0.51753 0 4.222815 0
84
+ N N50 1 0.47542304 0.25970531 0.87853819 1 0.393011 0 0.058091 0.515994 0 4.22389 0
85
+ O O51 1 0.50505778 0.49862531 0.50131375 1 -1.236141 0 -0.576137 -1.039441 0 2.551615 0
86
+ O O52 1 0.54187111 0.22088116 0.43303707 1 -1.156607 0 -0.316943 -0.546423 0 2.282089 0
87
+ O O53 1 0.46382938 0.76484345 0.45981590 1 -1.173812 0 -0.318134 -0.553927 0 2.301842 0
88
+ O O54 1 0.22234049 0.37784123 0.52130867 1 -1.159036 0 -0.316014 -0.546362 0 2.271677 0
89
+ O O55 1 0.78975313 0.62678755 0.53855152 1 -1.156486 0 -0.314404 -0.545563 0 2.265102 0
90
+ O O56 1 0.42402092 0.43566950 0.65188383 1 -1.162031 0 -0.306108 -0.529414 0 2.306087 0
91
+ O O57 1 0.58569621 0.44196652 0.34266704 1 -1.173251 0 -0.31746 -0.548805 0 2.326382 0
92
+ O O58 1 0.60386791 0.57521854 0.65975453 1 -1.169595 0 -0.30772 -0.537796 0 2.330911 0
93
+ O O59 1 0.40284040 0.52238730 0.34514883 1 -1.177738 0 -0.318054 -0.54944 0 2.326134 0
94
+ O O60 1 0.23128623 0.56106681 0.47567339 1 -1.169935 0 -0.314765 -0.548555 0 2.297908 0
95
+ O O61 1 0.77604189 0.43553097 0.47276935 1 -1.173944 0 -0.317088 -0.55249 0 2.310797 0
96
+ O O62 1 0.44648872 0.21496754 0.53537099 1 -1.169505 0 -0.314948 -0.54842 0 2.295408 0
97
+ O O63 1 0.56198205 0.78881566 0.56739352 1 -1.15415 0 -0.309153 -0.536929 0 2.275682 0
98
+ O O64 1 0.52687933 0.77010212 0.75406763 1 -0.428754 0 -0.123769 -0.313372 0 1.875866 0
99
+ O O65 1 0.71312062 0.79359627 0.80783203 1 -0.437616 0 -0.131316 -0.322774 0 1.845494 0
100
+ O O66 1 0.37177638 0.20058120 0.85778491 1 -0.435274 0 -0.135461 -0.330241 0 1.845815 0
101
+ O O67 1 0.55547298 0.22219616 0.91400597 1 -0.431864 0 -0.129753 -0.322261 0 1.868815 0
qmof_database/relaxed_structures/qmof-89fbdfe.cif ADDED
@@ -0,0 +1,219 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H34C39(N5O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.84400291
5
+ _cell_length_b 11.90609222
6
+ _cell_length_c 24.33357924
7
+ _cell_angle_alpha 89.96829180
8
+ _cell_angle_beta 89.83764677
9
+ _cell_angle_gamma 89.81342284
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H34C39(N5O4)2
12
+ _chemical_formula_sum 'Zn4 H68 C78 N20 O16'
13
+ _cell_volume 3431.38644273
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 0.61531599 0.50075230 0.50014548 1 1.297725 0 0.667066 0.805264 0 2.463892 0
35
+ Zn Zn1 1 0.38609960 0.50157166 0.49977605 1 1.281553 0 0.666335 0.805464 0 2.45816 0
36
+ Zn Zn2 1 0.00239259 0.88869984 0.00001612 1 1.288066 0 0.665981 0.809318 0 2.435597 0
37
+ Zn Zn3 1 0.00466666 0.11757834 0.99982826 1 1.284411 0 0.664814 0.808883 0 2.426164 0
38
+ H H4 1 0.18097181 0.50451545 0.42538242 1 0.118304 0 0.129754 0.10358 0 0.993902 0
39
+ H H5 1 0.23258750 0.49059652 0.59300978 1 0.134094 0 0.130779 0.116808 0 0.988098 0
40
+ H H6 1 0.82025293 0.50556426 0.57453394 1 0.125423 0 0.130201 0.104207 0 0.993637 0
41
+ H H7 1 0.76885217 0.48749277 0.40701522 1 0.138486 0 0.130753 0.117116 0 0.987575 0
42
+ H H8 1 0.68057167 0.14015906 0.71897247 1 0.046171 0 0.092998 0.109009 0 1.038087 0
43
+ H H9 1 0.32684301 0.86318249 0.71843562 1 0.024599 0 0.092882 0.108699 0 1.038166 0
44
+ H H10 1 0.36526172 0.17876880 0.77970615 1 0.049989 0 0.092412 0.108378 0 1.039216 0
45
+ H H11 1 0.64248564 0.82366171 0.78045086 1 0.06987 0 0.092231 0.107837 0 1.039452 0
46
+ H H12 1 0.32857203 0.07986721 0.68846287 1 0.042223 0 0.093073 0.106516 0 1.028745 0
47
+ H H13 1 0.68013512 0.92062645 0.68911494 1 0.047207 0 0.093178 0.10666 0 1.027787 0
48
+ H H14 1 0.42293775 0.82738075 0.80961272 1 0.065645 0 0.094957 0.110991 0 1.022115 0
49
+ H H15 1 0.58198454 0.17463259 0.81007844 1 0.043562 0 0.09464 0.110221 0 1.021818 0
50
+ H H16 1 0.67861923 0.86169621 0.28171239 1 0.029898 0 0.092549 0.108274 0 1.037516 0
51
+ H H17 1 0.32475408 0.14036778 0.28072560 1 0.053053 0 0.092968 0.108447 0 1.038537 0
52
+ H H18 1 0.36349001 0.82593708 0.21935399 1 0.066257 0 0.092663 0.108734 0 1.038607 0
53
+ H H19 1 0.64200626 0.17845210 0.22009202 1 0.067814 0 0.092418 0.108313 0 1.039729 0
54
+ H H20 1 0.32558618 0.92375007 0.31053279 1 0.044777 0 0.093371 0.107067 0 1.027878 0
55
+ H H21 1 0.67711298 0.08085771 0.31169622 1 0.040734 0 0.093063 0.106221 0 1.029026 0
56
+ H H22 1 0.42511476 0.17643193 0.18988579 1 0.04195 0 0.095047 0.11054 0 1.02261 0
57
+ H H23 1 0.58177086 0.82803923 0.18996548 1 0.061684 0 0.094775 0.110341 0 1.022334 0
58
+ H H24 1 0.15986218 0.32523099 0.99563885 1 0.150892 0 0.129734 0.101901 0 0.988019 0
59
+ H H25 1 0.81666152 0.27129370 0.00702240 1 0.13563 0 0.129797 0.113138 0 0.983934 0
60
+ H H26 1 0.85025110 0.68130423 0.99611015 1 0.138015 0 0.129538 0.101263 0 0.989627 0
61
+ H H27 1 0.19309910 0.73581230 0.00772030 1 0.128653 0 0.130119 0.112635 0 0.984013 0
62
+ H H28 1 0.94531405 0.42034372 0.34709707 1 0.065245 0 0.106298 0.148782 0 0.975452 0
63
+ H H29 1 0.07302167 0.49262487 0.36140525 1 0.065099 0 0.099441 0.136864 0 1.012005 0
64
+ H H30 1 0.94776038 0.56818226 0.34622477 1 0.096303 0 0.105406 0.148989 0 0.976058 0
65
+ H H31 1 0.05554047 0.42266199 0.65307286 1 0.058318 0 0.106224 0.148815 0 0.975689 0
66
+ H H32 1 0.92811393 0.49599671 0.63844347 1 0.079036 0 0.099393 0.13705 0 1.011773 0
67
+ H H33 1 0.05348112 0.57057923 0.65354747 1 0.059616 0 0.105392 0.148666 0 0.976552 0
68
+ H H34 1 0.31640170 0.54761491 0.96306980 1 0.08021 0 0.104608 0.145949 0 0.975752 0
69
+ H H35 1 0.28869345 0.43488400 0.00858583 1 0.071166 0 0.099443 0.135014 0 1.008418 0
70
+ H H36 1 0.32060676 0.57031154 0.03493087 1 0.060797 0 0.105931 0.147396 0 0.978173 0
71
+ H H37 1 0.69328603 0.45837609 0.96391647 1 0.060357 0 0.105046 0.146699 0 0.97538 0
72
+ H H38 1 0.72201039 0.57282124 0.00809939 1 0.062751 0 0.09921 0.134875 0 1.010621 0
73
+ H H39 1 0.69016875 0.43863231 0.03604867 1 0.079385 0 0.106091 0.147557 0 0.978372 0
74
+ H H40 1 0.29747820 0.66764841 0.60832748 1 0.512962 0 0.283837 0.28947 0 1.042997 0
75
+ H H41 1 0.23059158 0.75308068 0.65721214 1 0.421701 0 0.298399 0.290757 0 0.957117 0
76
+ H H42 1 0.69851699 0.72701396 0.57730682 1 0.508784 0 0.286467 0.298044 0 1.022479 0
77
+ H H43 1 0.76425195 0.83255371 0.61513489 1 0.39303 0 0.298359 0.291442 0 0.954148 0
78
+ H H44 1 0.85712709 0.79811353 0.88262580 1 0.50186 0 0.288084 0.301212 0 1.015387 0
79
+ H H45 1 0.78519524 0.73604126 0.82779603 1 0.430504 0 0.300643 0.295394 0 0.950991 0
80
+ H H46 1 0.77562709 0.19219991 0.92206331 1 0.49124 0 0.282847 0.288256 0 1.047969 0
81
+ H H47 1 0.66999551 0.25889292 0.88321345 1 0.409018 0 0.298253 0.291732 0 0.958977 0
82
+ H H48 1 0.70922267 0.34148909 0.61068484 1 0.499109 0 0.284519 0.293835 0 1.037171 0
83
+ H H49 1 0.77702269 0.25589029 0.65958736 1 0.423573 0 0.299783 0.294263 0 0.953609 0
84
+ H H50 1 0.31042617 0.27440341 0.57720669 1 0.496444 0 0.287651 0.298482 0 1.019223 0
85
+ H H51 1 0.24561287 0.16750547 0.61441017 1 0.42695 0 0.298509 0.29111 0 0.954806 0
86
+ H H52 1 0.14924950 0.20609611 0.88163167 1 0.498009 0 0.287932 0.300705 0 1.01591 0
87
+ H H53 1 0.22214657 0.26722012 0.82661053 1 0.426694 0 0.3006 0.295219 0 0.950935 0
88
+ H H54 1 0.22757046 0.81125912 0.92148537 1 0.485557 0 0.282684 0.287957 0 1.048919 0
89
+ H H55 1 0.33197687 0.74320138 0.88221366 1 0.416946 0 0.298034 0.290735 0 0.959485 0
90
+ H H56 1 0.29294680 0.33918830 0.38991845 1 0.492002 0 0.284725 0.294224 0 1.036648 0
91
+ H H57 1 0.22636381 0.25430903 0.34056225 1 0.425321 0 0.299686 0.293371 0 0.955376 0
92
+ H H58 1 0.69199752 0.27314689 0.42386876 1 0.500015 0 0.287597 0.298212 0 1.018258 0
93
+ H H59 1 0.75845406 0.16755274 0.38621850 1 0.393652 0 0.298405 0.290732 0 0.953922 0
94
+ H H60 1 0.85748052 0.20355931 0.11789902 1 0.498191 0 0.288512 0.30012 0 1.012963 0
95
+ H H61 1 0.78501256 0.26536618 0.17274798 1 0.415463 0 0.300785 0.295298 0 0.95142 0
96
+ H H62 1 0.77386803 0.81090825 0.07680247 1 0.493729 0 0.283804 0.292159 0 1.037827 0
97
+ H H63 1 0.66893381 0.74426613 0.11611449 1 0.428213 0 0.29853 0.292022 0 0.95708 0
98
+ H H64 1 0.70506322 0.66385990 0.39128735 1 0.486784 0 0.284114 0.289655 0 1.042322 0
99
+ H H65 1 0.77337779 0.74949643 0.34311460 1 0.437633 0 0.298281 0.290289 0 0.957822 0
100
+ H H66 1 0.30415937 0.72804847 0.42136514 1 0.52463 0 0.286716 0.298527 0 1.022021 0
101
+ H H67 1 0.23994543 0.83563070 0.38393846 1 0.404186 0 0.298468 0.291582 0 0.954782 0
102
+ H H68 1 0.14784100 0.80291392 0.11784861 1 0.502376 0 0.288693 0.30053 0 1.01245 0
103
+ H H69 1 0.22000706 0.74030106 0.17237354 1 0.424487 0 0.300674 0.294879 0 0.951138 0
104
+ H H70 1 0.23245429 0.19569167 0.07741136 1 0.507677 0 0.283966 0.293045 0 1.03723 0
105
+ H H71 1 0.33719743 0.26194287 0.11678692 1 0.418842 0 0.298829 0.292246 0 0.958102 0
106
+ C C72 1 0.50161421 0.65348778 0.42047890 1 1.47299 0 0.208416 0.61455 0 4.122409 0
107
+ C C73 1 0.49370984 0.34711795 0.42158160 1 1.473502 0 0.207811 0.61469 0 4.118424 0
108
+ C C74 1 0.50806980 0.34912254 0.57938529 1 1.457521 0 0.207683 0.612627 0 4.123461 0
109
+ C C75 1 0.50047523 0.65532958 0.57842889 1 1.485044 0 0.208827 0.615308 0 4.120902 0
110
+ C C76 1 0.15823874 0.99974965 0.07837362 1 1.459745 0 0.207476 0.614655 0 4.119593 0
111
+ C C77 1 0.15810339 0.00981087 0.92142637 1 1.465941 0 0.206977 0.614481 0 4.119586 0
112
+ C C78 1 0.84832975 0.99491248 0.92157230 1 1.452356 0 0.207536 0.614983 0 4.116378 0
113
+ C C79 1 0.84804762 0.00693933 0.07822783 1 1.462183 0 0.207651 0.613862 0 4.116743 0
114
+ C C80 1 0.14154746 0.50096956 0.46589254 1 0.523055 0 0.068583 0.059921 0 3.87989 0
115
+ C C81 1 0.16932647 0.49523783 0.56057066 1 0.479797 0 0.043875 0.008073 0 3.878279 0
116
+ C C82 1 0.05517139 0.49749257 0.57282453 1 -0.008048 0 0.011893 0.108315 0 3.941374 0
117
+ C C83 1 0.97865886 0.49964252 0.52756610 1 -0.042048 0 0.0076 -0.008488 0 3.973199 0
118
+ C C84 1 0.85975402 0.50110667 0.53405919 1 0.532993 0 0.068068 0.059494 0 3.879658 0
119
+ C C85 1 0.83206438 0.49315965 0.43941981 1 0.426405 0 0.043928 0.006756 0 3.879657 0
120
+ C C86 1 0.94616975 0.49579736 0.42714492 1 0.044355 0 0.011759 0.109425 0 3.941354 0
121
+ C C87 1 0.02266251 0.49918661 0.47238978 1 0.031463 0 0.007611 -0.008982 0 3.973176 0
122
+ C C88 1 0.50382185 0.00099009 0.74910368 1 0.042023 0 0.020333 0.004746 0 3.727938 0
123
+ C C89 1 0.40288875 0.00250336 0.78917614 1 -0.020954 0 -0.001182 0.132188 0 3.987302 0
124
+ C C90 1 0.60387798 0.99984101 0.78951190 1 0.03303 0 -0.001718 0.131403 0 3.984847 0
125
+ C C91 1 0.50381038 0.90085270 0.70913563 1 -0.126156 0 -0.000924 0.132967 0 3.984723 0
126
+ C C92 1 0.50429589 0.10105650 0.70902528 1 -0.062018 0 -0.00098 0.133004 0 3.985063 0
127
+ C C93 1 0.60308266 0.15860244 0.69663109 1 0.009971 0 -0.135511 -0.319606 0 4.006994 0
128
+ C C94 1 0.40471940 0.84436762 0.69627872 1 0.105961 0 -0.135462 -0.320058 0 4.008761 0
129
+ C C95 1 0.34621165 0.10173235 0.80202144 1 0.012926 0 -0.136446 -0.323221 0 4.00952 0
130
+ C C96 1 0.66088706 0.90095874 0.80259956 1 -0.079606 0 -0.136479 -0.322195 0 4.007282 0
131
+ C C97 1 0.60575401 0.24080669 0.65519139 1 0.419114 0 0.101104 0.33084 0 4.083176 0
132
+ C C98 1 0.40206346 0.76331622 0.65441017 1 0.373897 0 0.100031 0.329884 0 4.078008 0
133
+ C C99 1 0.26640594 0.10611095 0.84483961 1 0.391017 0 0.099757 0.328316 0 4.084662 0
134
+ C C100 1 0.74005324 0.89715843 0.84554333 1 0.425004 0 0.099514 0.327849 0 4.085085 0
135
+ C C101 1 0.50568672 0.26773722 0.62479956 1 0.032919 0 -0.051952 -0.293184 0 3.870573 0
136
+ C C102 1 0.50251321 0.73580727 0.62420588 1 -0.016066 0 -0.051173 -0.292117 0 3.86847 0
137
+ C C103 1 0.23977372 0.00709062 0.87579938 1 0.003057 0 -0.052761 -0.296114 0 3.868834 0
138
+ C C104 1 0.76606204 0.99651564 0.87629856 1 0.00402 0 -0.052672 -0.296542 0 3.865733 0
139
+ C C105 1 0.40432774 0.20825107 0.63875384 1 0.371753 0 0.097939 0.323046 0 4.083594 0
140
+ C C106 1 0.60423063 0.79377154 0.63874125 1 0.405009 0 0.099 0.324796 0 4.084152 0
141
+ C C107 1 0.29701625 0.90510923 0.86075337 1 0.399468 0 0.100449 0.330491 0 4.083989 0
142
+ C C108 1 0.70774542 0.09784442 0.86131624 1 0.398556 0 0.099637 0.330368 0 4.083096 0
143
+ C C109 1 0.40598703 0.12604229 0.67988394 1 0.011903 0 -0.132714 -0.3119 0 4.000828 0
144
+ C C110 1 0.60249253 0.87529455 0.68021645 1 0.020968 0 -0.131913 -0.310684 0 3.997302 0
145
+ C C111 1 0.37784192 0.90521562 0.81860374 1 -0.02782 0 -0.132664 -0.3112 0 3.996315 0
146
+ C C112 1 0.62757936 0.09713433 0.81908022 1 -0.010454 0 -0.132044 -0.310143 0 3.994387 0
147
+ C C113 1 0.50251043 0.00193121 0.25077996 1 0.031863 0 0.020145 0.004104 0 3.728156 0
148
+ C C114 1 0.40261878 0.00178488 0.21029843 1 0.022098 0 -0.001441 0.131928 0 3.983303 0
149
+ C C115 1 0.60348036 0.00259078 0.21069525 1 -0.018291 0 -0.001504 0.131923 0 3.984337 0
150
+ C C116 1 0.50136945 0.10181152 0.29086810 1 -0.024803 0 -0.001107 0.133016 0 3.986055 0
151
+ C C117 1 0.50185967 0.90167214 0.29074523 1 -0.120527 0 -0.001195 0.133553 0 3.983841 0
152
+ C C118 1 0.60040650 0.84366145 0.30365657 1 0.039066 0 -0.134678 -0.318845 0 4.00612 0
153
+ C C119 1 0.40186933 0.15880677 0.30325916 1 -0.03283 0 -0.134557 -0.318692 0 4.0068 0
154
+ C C120 1 0.34537578 0.90344571 0.19717928 1 -0.047211 0 -0.136581 -0.323204 0 4.009198 0
155
+ C C121 1 0.66059272 0.10124473 0.19774421 1 -0.049445 0 -0.136881 -0.323994 0 4.011004 0
156
+ C C122 1 0.60196741 0.76187566 0.34527349 1 0.413612 0 0.099855 0.328964 0 4.077652 0
157
+ C C123 1 0.39781517 0.24003700 0.34506098 1 0.436933 0 0.100874 0.331584 0 4.082456 0
158
+ C C124 1 0.26612887 0.90062173 0.15431053 1 0.409123 0 0.098628 0.326299 0 4.082638 0
159
+ C C125 1 0.73979563 0.10487438 0.15464729 1 0.450049 0 0.098482 0.326346 0 4.083112 0
160
+ C C126 1 0.50094585 0.73512343 0.37510497 1 0.036997 0 -0.051072 -0.291528 0 3.867382 0
161
+ C C127 1 0.49730916 0.26668730 0.37580487 1 -0.040369 0 -0.051798 -0.294749 0 3.870338 0
162
+ C C128 1 0.24053023 0.00033798 0.12360790 1 0.006278 0 -0.052696 -0.295759 0 3.868361 0
163
+ C C129 1 0.76574951 0.00560931 0.12365554 1 -0.029244 0 -0.051807 -0.294092 0 3.866689 0
164
+ C C130 1 0.39992122 0.79492395 0.36058490 1 0.334076 0 0.099618 0.325882 0 4.086687 0
165
+ C C131 1 0.59948722 0.20805246 0.36176512 1 0.436863 0 0.098664 0.324205 0 4.081134 0
166
+ C C132 1 0.29915284 0.10111294 0.13854721 1 0.427895 0 0.100067 0.329199 0 4.087067 0
167
+ C C133 1 0.70743395 0.90444499 0.13849251 1 0.424877 0 0.09992 0.328524 0 4.086019 0
168
+ C C134 1 0.40279902 0.87720412 0.31945120 1 0.055982 0 -0.132624 -0.312725 0 4.000303 0
169
+ C C135 1 0.59916155 0.12663610 0.32026686 1 0.004524 0 -0.133565 -0.312594 0 4.002384 0
170
+ C C136 1 0.37922349 0.09946209 0.18082274 1 -0.047448 0 -0.132123 -0.309994 0 3.995531 0
171
+ C C137 1 0.62741708 0.90529144 0.18099786 1 -0.027494 0 -0.131777 -0.30969 0 3.994268 0
172
+ C C138 1 0.07634940 0.36357255 0.99844980 1 0.556612 0 0.071639 0.064699 0 3.872419 0
173
+ C C139 1 0.88265908 0.33455850 0.00324099 1 0.406655 0 0.045986 0.010433 0 3.881408 0
174
+ C C140 1 0.85657004 0.44778863 0.00169676 1 0.013383 0 0.012578 0.110402 0 3.943979 0
175
+ C C141 1 0.94844095 0.52488225 0.99977856 1 -0.000672 0 0.009567 -0.006224 0 3.968773 0
176
+ C C142 1 0.93379421 0.64311889 0.99884083 1 0.490615 0 0.07174 0.065063 0 3.87498 0
177
+ C C143 1 0.12729709 0.67245101 0.00369596 1 0.422714 0 0.046684 0.012763 0 3.882488 0
178
+ C C144 1 0.15363295 0.55926505 0.00175387 1 0.054389 0 0.012376 0.109401 0 3.945891 0
179
+ C C145 1 0.06193085 0.48190724 0.99966652 1 -0.024702 0 0.009765 -0.006669 0 3.967385 0
180
+ C C146 1 0.98151594 0.49406025 0.36770155 1 -0.114278 0 -0.226697 -0.413551 0 3.949617 0
181
+ C C147 1 0.01964911 0.49655371 0.63225049 1 -0.079291 0 -0.226118 -0.412991 0 3.950153 0
182
+ C C148 1 0.27585750 0.52502495 0.00227406 1 -0.115431 0 -0.225868 -0.412295 0 3.960462 0
183
+ C C149 1 0.73446107 0.48242334 0.00261711 1 -0.079704 0 -0.226038 -0.412976 0 3.960455 0
184
+ N N150 1 0.21111068 0.49876719 0.50845867 1 -1.255024 0 -0.312331 -0.178036 0 3.551084 0
185
+ N N151 1 0.79024904 0.49762285 0.49150544 1 -1.250254 0 -0.312567 -0.178091 0 3.553846 0
186
+ N N152 1 0.98975077 0.29337891 0.00046740 1 -1.211533 0 -0.306821 -0.175468 0 3.535627 0
187
+ N N153 1 0.02013606 0.71344505 0.00100932 1 -1.243191 0 -0.308172 -0.176549 0 3.540483 0
188
+ N N154 1 0.30036940 0.71134605 0.64429066 1 -1.280159 0 -0.610894 -0.637914 0 3.353591 0
189
+ N N155 1 0.70594751 0.77066702 0.61321961 1 -1.244163 0 -0.610891 -0.637039 0 3.332652 0
190
+ N N156 1 0.78784171 0.79457560 0.85791439 1 -1.272116 0 -0.610147 -0.638448 0 3.340225 0
191
+ N N157 1 0.72986724 0.19855414 0.88677878 1 -1.252572 0 -0.612772 -0.638698 0 3.358976 0
192
+ N N158 1 0.70650768 0.29471645 0.64576583 1 -1.277937 0 -0.609753 -0.638398 0 3.351969 0
193
+ N N159 1 0.30263083 0.23070993 0.61312214 1 -1.271797 0 -0.611051 -0.638181 0 3.332954 0
194
+ N N160 1 0.21876220 0.20895910 0.85687454 1 -1.270506 0 -0.609234 -0.636772 0 3.33999 0
195
+ N N161 1 0.27314501 0.80450720 0.88604317 1 -1.257844 0 -0.612638 -0.637579 0 3.358159 0
196
+ N N162 1 0.29637043 0.29320681 0.35461880 1 -1.272268 0 -0.61021 -0.638231 0 3.352264 0
197
+ N N163 1 0.70069270 0.23043680 0.38771970 1 -1.236551 0 -0.610416 -0.637197 0 3.330462 0
198
+ N N164 1 0.78743431 0.20748661 0.14228511 1 -1.254517 0 -0.608945 -0.637456 0 3.338888 0
199
+ N N165 1 0.72914127 0.80393127 0.11252338 1 -1.277873 0 -0.611781 -0.637569 0 3.351434 0
200
+ N N166 1 0.70312843 0.70829684 0.35549739 1 -1.266988 0 -0.611827 -0.638488 0 3.353599 0
201
+ N N167 1 0.29772268 0.77286688 0.38571866 1 -1.252654 0 -0.611459 -0.637541 0 3.333323 0
202
+ N N168 1 0.21803834 0.79828723 0.14191894 1 -1.268449 0 -0.609374 -0.637627 0 3.336802 0
203
+ N N169 1 0.27741961 0.20197924 0.11296716 1 -1.283273 0 -0.612185 -0.638718 0 3.353994 0
204
+ O O170 1 0.59439167 0.60234160 0.43252260 1 -1.18148 0 -0.321042 -0.559025 0 2.383069 0
205
+ O O171 1 0.40992868 0.63485558 0.44771066 1 -1.171585 0 -0.321968 -0.553917 0 2.36179 0
206
+ O O172 1 0.39972812 0.39681559 0.43352889 1 -1.174876 0 -0.323166 -0.555166 0 2.360062 0
207
+ O O173 1 0.58413961 0.36608409 0.44934077 1 -1.181356 0 -0.320387 -0.558212 0 2.375061 0
208
+ O O174 1 0.41717508 0.36867007 0.55199258 1 -1.174182 0 -0.320344 -0.557727 0 2.377168 0
209
+ O O175 1 0.60162877 0.39900721 0.56737799 1 -1.167762 0 -0.322417 -0.55344 0 2.363929 0
210
+ O O176 1 0.59161625 0.63617793 0.55076886 1 -1.175309 0 -0.322356 -0.55439 0 2.362596 0
211
+ O O177 1 0.40717462 0.60572174 0.56640898 1 -1.17661 0 -0.321591 -0.55986 0 2.381203 0
212
+ O O178 1 0.10379075 0.90866856 0.06782806 1 -1.174387 0 -0.320748 -0.558589 0 2.366643 0
213
+ O O179 1 0.14183267 0.08997739 0.05001901 1 -1.176103 0 -0.3228 -0.557332 0 2.358267 0
214
+ O O180 1 0.10479128 0.10214346 0.93200887 1 -1.168823 0 -0.322252 -0.552816 0 2.355872 0
215
+ O O181 1 0.14107870 0.92049828 0.95025235 1 -1.177893 0 -0.32146 -0.562262 0 2.373294 0
216
+ O O182 1 0.86569941 0.08479055 0.94985669 1 -1.178558 0 -0.321572 -0.563134 0 2.363288 0
217
+ O O183 1 0.90201720 0.90285363 0.93225760 1 -1.171896 0 -0.323501 -0.554461 0 2.351828 0
218
+ O O184 1 0.86489123 0.91683357 0.04986904 1 -1.178557 0 -0.322558 -0.556145 0 2.363652 0
219
+ O O185 1 0.90203053 0.09834804 0.06749382 1 -1.179143 0 -0.320657 -0.557829 0 2.361989 0
qmof_database/relaxed_structures/qmof-8caef9e.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH7C9N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.82916942
5
+ _cell_length_b 8.05115135
6
+ _cell_length_c 26.93026840
7
+ _cell_angle_alpha 90.00399612
8
+ _cell_angle_beta 89.99904778
9
+ _cell_angle_gamma 90.00115506
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH7C9N2O5
12
+ _chemical_formula_sum 'Ni4 H28 C36 N8 O20'
13
+ _cell_volume 1263.87856822
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
+ Ni Ni0 1 0.02880447 0.24581707 0.28316599 1 1.273063 0.732043 0.744518 0.923477 0.859421 2.726616 0.721
35
+ Ni Ni1 1 0.97116655 0.24582555 0.71683123 1 1.27333 0.732042 0.744619 0.923252 0.859414 2.726856 0.721
36
+ Ni Ni2 1 0.52886737 0.75414258 0.21682634 1 1.272998 0.732098 0.74447 0.922855 0.859473 2.727351 0.721
37
+ Ni Ni3 1 0.47111060 0.75416333 0.78317150 1 1.273179 0.732113 0.744554 0.922981 0.859494 2.72716 0.721
38
+ H H4 1 0.68829827 0.35506571 0.39677067 1 0.128079 0.000117 0.117146 0.128834 9.2e-05 1.010646 0.0
39
+ H H5 1 0.94195268 0.12977486 0.15676486 1 0.071179 -0.000824 0.107662 0.077668 -0.000769 0.943405 0.0
40
+ H H6 1 0.14798277 0.37331896 0.13642079 1 0.027319 0.000757 0.097882 0.117224 0.000326 1.005165 0.0
41
+ H H7 1 0.37543211 0.23972934 0.15390189 1 0.066743 0.000237 0.107446 0.135682 4.1e-05 0.966623 0.0
42
+ H H8 1 0.45826238 0.36516036 0.31819085 1 0.211455 -0.000168 0.135208 0.121326 -0.000312 1.025072 0.0
43
+ H H9 1 0.93494133 0.08653080 0.37949521 1 0.176473 -9.1e-05 0.123891 0.103277 -0.000137 1.028498 0.0
44
+ H H10 1 0.13417858 0.07421113 0.46284174 1 0.091058 -5e-06 0.110357 0.119731 -2e-06 1.014705 0.0
45
+ H H11 1 0.31169705 0.35503883 0.60323231 1 0.128573 0.000117 0.117117 0.128769 9.2e-05 1.010747 0.0
46
+ H H12 1 0.05806897 0.12981026 0.84322521 1 0.071269 -0.000823 0.107636 0.077574 -0.000769 0.943531 0.0
47
+ H H13 1 0.85208781 0.37337662 0.86356881 1 0.027619 0.000756 0.097912 0.117422 0.000325 1.005137 0.0
48
+ H H14 1 0.62461562 0.23977092 0.84610475 1 0.067115 0.000238 0.107436 0.135685 4.2e-05 0.966661 0.0
49
+ H H15 1 0.54169602 0.36514005 0.68181773 1 0.211311 -0.000168 0.135223 0.121228 -0.000313 1.025109 0.0
50
+ H H16 1 0.06505794 0.08653129 0.62051210 1 0.176483 -9.1e-05 0.123903 0.103314 -0.000138 1.028411 0.0
51
+ H H17 1 0.86587458 0.07424455 0.53715544 1 0.090939 -5e-06 0.11037 0.119719 -2e-06 1.014489 0.0
52
+ H H18 1 0.18833839 0.64495515 0.10321422 1 0.127713 0.000117 0.117055 0.128689 9.2e-05 1.010974 0.0
53
+ H H19 1 0.44188489 0.87021529 0.34322063 1 0.071263 -0.000824 0.107566 0.077679 -0.00077 0.943444 0.0
54
+ H H20 1 0.64777616 0.62660308 0.36355594 1 0.027617 0.000757 0.097946 0.117322 0.000326 1.004815 0.0
55
+ H H21 1 0.87528701 0.76015489 0.34610762 1 0.067332 0.000237 0.107472 0.135572 4.2e-05 0.966331 0.0
56
+ H H22 1 0.95836545 0.63483455 0.18180749 1 0.211491 -0.000168 0.135206 0.121383 -0.000312 1.025185 0.0
57
+ H H23 1 0.43505208 0.91354390 0.12053194 1 0.17654 -9.1e-05 0.123978 0.103228 -0.000138 1.028788 0.0
58
+ H H24 1 0.63420767 0.92581294 0.03716965 1 0.098038 -6e-06 0.110405 0.119687 -2e-06 1.014718 0.0
59
+ H H25 1 0.81164443 0.64499938 0.89678565 1 0.127921 0.000117 0.117126 0.12887 9.2e-05 1.010845 0.0
60
+ H H26 1 0.55809563 0.87021022 0.65678139 1 0.071415 -0.000823 0.107653 0.077733 -0.000769 0.943457 0.0
61
+ H H27 1 0.35223433 0.62656665 0.63644692 1 0.027707 0.000757 0.097979 0.117404 0.000325 1.004773 0.0
62
+ H H28 1 0.12470002 0.76011825 0.65388192 1 0.070336 0.000236 0.107481 0.135599 4.2e-05 0.966391 0.0
63
+ H H29 1 0.04161827 0.63485083 0.81819422 1 0.211485 -0.000168 0.135227 0.121368 -0.000312 1.025004 0.0
64
+ H H30 1 0.56494568 0.91356734 0.87947623 1 0.176744 -9.1e-05 0.123952 0.103191 -0.000138 1.028723 0.0
65
+ H H31 1 0.36582368 0.92581777 0.96284122 1 0.09758 -6e-06 0.110345 0.119614 -2e-06 1.014713 0.0
66
+ C C32 1 0.52004377 0.29679813 0.39503584 1 -0.086422 -3.7e-05 -0.068202 -0.17621 -0.000196 3.907723 0.0
67
+ C C33 1 0.04234357 0.17995798 0.18823502 1 0.51782 0.012632 -0.015831 0.083564 0.007622 3.987985 0.011
68
+ C C34 1 0.22133076 0.30433250 0.16775075 1 -0.032413 0.006046 -0.162668 -0.356292 0.003407 3.887485 0.005
69
+ C C35 1 0.16939075 0.03681026 0.21358116 1 1.597186 -0.000522 0.222965 0.567316 -0.00186 4.080154 -0.003
70
+ C C36 1 0.30274285 0.42969967 0.20654635 1 1.58103 4.3e-05 0.236893 0.668553 -5.8e-05 4.048199 -0.001
71
+ C C37 1 0.39493424 0.30221000 0.35113500 1 0.547671 -0.002351 0.06813 0.119543 -0.002808 3.860774 -0.002
72
+ C C38 1 0.42573131 0.21715234 0.43628236 1 0.342049 -0.001393 0.09943 0.192432 -0.001674 4.054657 -0.001
73
+ C C39 1 0.09995186 0.14600001 0.38612591 1 0.390006 -0.001434 0.051851 0.089546 -0.001611 3.916326 -0.001
74
+ C C40 1 0.21114344 0.13933999 0.43159714 1 0.039291 0.000844 -0.081089 -0.201359 0.000425 3.949262 0.001
75
+ C C41 1 0.47994683 0.29677774 0.60496635 1 -0.08734 -3.7e-05 -0.068111 -0.176042 -0.000196 3.907892 0.0
76
+ C C42 1 0.95768215 0.17998297 0.81175702 1 0.517797 0.012637 -0.015788 0.083893 0.007625 3.987874 0.011
77
+ C C43 1 0.77869819 0.30437536 0.83224728 1 -0.033019 0.006048 -0.162773 -0.356777 0.003408 3.887436 0.005
78
+ C C44 1 0.83062507 0.03681015 0.78640972 1 1.597204 -0.000519 0.222805 0.566821 -0.001858 4.080545 -0.003
79
+ C C45 1 0.69724309 0.42971395 0.79345028 1 1.581391 4.8e-05 0.237048 0.668859 -5.2e-05 4.048205 -0.001
80
+ C C46 1 0.60503792 0.30218668 0.64886740 1 0.547899 -0.002351 0.0681 0.119546 -0.002809 3.860965 -0.002
81
+ C C47 1 0.57428714 0.21714568 0.56371560 1 0.342553 -0.001394 0.099634 0.192629 -0.001676 4.054617 -0.001
82
+ C C48 1 0.90003850 0.14599538 0.61387891 1 0.389626 -0.001434 0.051889 0.089542 -0.001611 3.916466 -0.001
83
+ C C49 1 0.78888413 0.13935047 0.56840630 1 0.039481 0.000844 -0.081233 -0.201531 0.000425 3.949274 0.001
84
+ C C50 1 0.02011786 0.70322747 0.10495806 1 -0.086299 -3.8e-05 -0.067825 -0.175757 -0.000197 3.907595 0.0
85
+ C C51 1 0.54229781 0.82000894 0.31175458 1 0.517983 0.012658 -0.015969 0.083133 0.007638 3.987745 0.011
86
+ C C52 1 0.72120208 0.69559601 0.33223643 1 -0.03317 0.006042 -0.16297 -0.356414 0.003404 3.887334 0.005
87
+ C C53 1 0.66941377 0.96318725 0.28641096 1 1.597315 -0.000522 0.222956 0.567275 -0.001864 4.080218 -0.003
88
+ C C54 1 0.80264338 0.57025384 0.29344304 1 1.580131 5.9e-05 0.237238 0.669144 -5.2e-05 4.047459 -0.001
89
+ C C55 1 0.89504948 0.69779321 0.14886579 1 0.547526 -0.002354 0.067905 0.119152 -0.002813 3.860112 -0.002
90
+ C C56 1 0.92575860 0.78286535 0.06371740 1 0.342272 -0.001395 0.0995 0.192612 -0.001677 4.054251 -0.001
91
+ C C57 1 0.60003699 0.85406799 0.11388803 1 0.396037 -0.001434 0.051865 0.089497 -0.001613 3.916489 -0.001
92
+ C C58 1 0.71119099 0.86070292 0.06841130 1 0.025877 0.000844 -0.081295 -0.201375 0.000425 3.948982 0.001
93
+ C C59 1 0.97986798 0.70325077 0.89504336 1 -0.086526 -3.8e-05 -0.067996 -0.176252 -0.000197 3.907379 0.0
94
+ C C60 1 0.45766491 0.82001478 0.68824621 1 0.517827 0.012645 -0.015828 0.083418 0.007631 3.987798 0.011
95
+ C C61 1 0.27878657 0.69558628 0.66776059 1 -0.036444 0.006046 -0.163055 -0.356661 0.003406 3.887378 0.005
96
+ C C62 1 0.33058116 0.96319426 0.71358913 1 1.597601 -0.000523 0.222923 0.567245 -0.001865 4.080203 -0.003
97
+ C C63 1 0.19732480 0.57025250 0.70655501 1 1.580014 5.8e-05 0.237131 0.669143 -5.3e-05 4.047741 -0.001
98
+ C C64 1 0.10495136 0.69782199 0.85113727 1 0.547819 -0.002353 0.067967 0.119254 -0.002812 3.860062 -0.002
99
+ C C65 1 0.07425086 0.78288451 0.93628825 1 0.342475 -0.001394 0.099687 0.193011 -0.001676 4.054227 -0.001
100
+ C C66 1 0.39996452 0.85409133 0.88611818 1 0.397594 -0.001433 0.051854 0.089538 -0.001612 3.916424 -0.001
101
+ C C67 1 0.28883165 0.86071039 0.93159517 1 0.025178 0.000843 -0.081232 -0.201392 0.000425 3.949176 0.001
102
+ N N68 1 0.18952966 0.22813495 0.34690061 1 -1.192382 -0.002144 -0.312199 -0.169844 -0.002023 3.560341 0.0
103
+ N N69 1 0.55867755 0.21841400 0.48026053 1 -0.422126 -0.000921 -0.133672 -0.114084 -0.00096 3.234522 -0.001
104
+ N N70 1 0.81042963 0.22812391 0.65310483 1 -1.192401 -0.002147 -0.312316 -0.169819 -0.002026 3.560663 0.0
105
+ N N71 1 0.44135643 0.21840416 0.51973562 1 -0.472387 -0.000921 -0.133877 -0.114212 -0.000959 3.23463 -0.001
106
+ N N72 1 0.68962709 0.77188466 0.15310321 1 -1.1918 -0.002151 -0.312211 -0.169589 -0.002029 3.559882 0.0
107
+ N N73 1 0.05867861 0.78162847 0.01973746 1 -0.42152 -0.000924 -0.133857 -0.114228 -0.000963 3.234921 -0.001
108
+ N N74 1 0.31035403 0.77189940 0.84689866 1 -1.192826 -0.002154 -0.312234 -0.169504 -0.002031 3.560096 0.0
109
+ N N75 1 0.94132389 0.78163977 0.98026405 1 -0.473264 -0.000925 -0.133824 -0.114342 -0.000963 3.235078 -0.001
110
+ O O76 1 0.25950751 0.92126170 0.18892881 1 -1.12638 0.088845 -0.272507 -0.504597 0.051095 2.308337 0.081
111
+ O O77 1 0.29105838 0.40059647 0.25227876 1 -1.108319 0.098577 -0.268593 -0.497966 0.055897 2.307523 0.088
112
+ O O78 1 0.38318980 0.56315057 0.18682840 1 -1.088127 0.030984 -0.29513 -0.521087 0.018026 2.347475 0.028
113
+ O O79 1 0.18336186 0.05202729 0.26113644 1 -1.056221 0.040229 -0.274183 -0.460442 0.023076 2.362858 0.037
114
+ O O80 1 0.89136884 0.25467750 0.22180106 1 -0.922934 -0.00152 -0.33931 -0.446219 -0.007052 2.176064 0.0
115
+ O O81 1 0.74051146 0.92127963 0.81106370 1 -1.125973 0.08883 -0.272475 -0.504437 0.051086 2.308483 0.081
116
+ O O82 1 0.70889775 0.40055964 0.74772044 1 -1.108682 0.098554 -0.268599 -0.497964 0.055882 2.307926 0.088
117
+ O O83 1 0.61682241 0.56317767 0.81317086 1 -1.088077 0.030993 -0.295185 -0.521222 0.018029 2.347247 0.028
118
+ O O84 1 0.81666205 0.05200741 0.73885467 1 -1.056577 0.040257 -0.274107 -0.460169 0.023093 2.362932 0.037
119
+ O O85 1 0.10863892 0.25470792 0.77819056 1 -0.923219 -0.001513 -0.33926 -0.446065 -0.007045 2.176237 0.0
120
+ O O86 1 0.75951822 0.07869611 0.31106916 1 -1.126 0.088882 -0.272572 -0.504573 0.051114 2.308653 0.081
121
+ O O87 1 0.79108269 0.59941432 0.24771260 1 -1.107887 0.098541 -0.26868 -0.498005 0.055882 2.307675 0.088
122
+ O O88 1 0.88303409 0.43677081 0.31316544 1 -1.087666 0.030966 -0.29512 -0.5214 0.018015 2.346654 0.028
123
+ O O89 1 0.68336087 0.94798867 0.23886039 1 -1.056621 0.040288 -0.274141 -0.46025 0.02311 2.362967 0.037
124
+ O O90 1 0.39132224 0.74528724 0.27818193 1 -0.923209 -0.001528 -0.338936 -0.44571 -0.00706 2.175762 0.0
125
+ O O91 1 0.24049414 0.07870487 0.68893340 1 -1.126185 0.088866 -0.272504 -0.50454 0.051106 2.308585 0.081
126
+ O O92 1 0.20891874 0.59941659 0.75228363 1 -1.107911 0.098538 -0.268589 -0.497946 0.05588 2.308024 0.088
127
+ O O93 1 0.11691640 0.43677868 0.68683295 1 -1.08762 0.030966 -0.295169 -0.521434 0.018015 2.346995 0.028
128
+ O O94 1 0.31663969 0.94800589 0.76114431 1 -1.056897 0.0403 -0.274204 -0.460358 0.023117 2.363015 0.037
129
+ O O95 1 0.60864300 0.74529449 0.72181519 1 -0.923189 -0.00154 -0.33919 -0.445958 -0.007068 2.175771 0.0
qmof_database/relaxed_structures/qmof-95529aa.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnNiH12(C3N2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.99176900
5
+ _cell_length_b 7.28435713
6
+ _cell_length_c 9.07080547
7
+ _cell_angle_alpha 113.70291516
8
+ _cell_angle_beta 113.53636745
9
+ _cell_angle_gamma 89.94432167
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnNiH12(C3N2)4
12
+ _chemical_formula_sum 'Zn1 Ni1 H12 C12 N8'
13
+ _cell_volume 380.74813655
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 0.00000454 0.50001650 0.00000369 1 0 0.989053 0 2.04401 0 0 0.810615 0 2.508448 0 0 0.850225 0 2.464001 0 0 0.733935 0.783738 0 2.538318 0
49
+ Ni Ni1 1 0.50000449 0.00001391 0.00000013 1 0 0.112604 0 3.455161 0 0 0.144914 0 3.891155 0 0 0.153986 0 3.840934 0 0 0.402034 0.147932 0 3.919332 0
50
+ H H2 1 0.31148162 0.39254363 0.78279566 1 0 0.104653 0 0.930417 0 0 0.113987 0 0.993067 0 0 0.11542 0 0.992317 0 0 0.138012 0.11307 0 0.993358 0
51
+ H H3 1 0.68851467 0.60748791 0.21720246 1 0 0.104685 0 0.930345 0 0 0.114043 0 0.992955 0 0 0.115471 0 0.992222 0 0 0.137987 0.113119 0 0.993239 0
52
+ H H4 1 0.74528000 0.14879153 0.29978119 1 0 0.095714 0 1.02347 0 0 0.093224 0 1.110475 0 0 0.098992 0 1.102896 0 0 0.103245 0.088712 0 1.116062 0
53
+ H H5 1 0.25470817 0.85115448 0.70021835 1 0 0.095808 0 1.023444 0 0 0.093364 0 1.110374 0 0 0.099105 0 1.102823 0 0 0.103253 0.088848 0 1.115963 0
54
+ H H6 1 0.64554044 0.29461182 0.59173931 1 0 0.09847 0 0.969758 0 0 0.107686 0 1.033642 0 0 0.110138 0 1.032101 0 0 0.115246 0.10595 0 1.034784 0
55
+ H H7 1 0.35445554 0.70536330 0.40826652 1 0 0.098562 0 0.969811 0 0 0.107772 0 1.033682 0 0 0.110227 0 1.032134 0 0 0.115247 0.106038 0 1.034825 0
56
+ H H8 1 0.07563104 0.13340030 0.26482543 1 0 0.126438 0 0.918626 0 0 0.149013 0 0.973961 0 0 0.149263 0 0.975138 0 0 0.118187 0.148826 0 0.973088 0
57
+ H H9 1 0.92435595 0.86660053 0.73517099 1 0 0.126549 0 0.918573 0 0 0.149026 0 0.973989 0 0 0.149276 0 0.97517 0 0 0.118213 0.148839 0 0.973116 0
58
+ H H10 1 0.28377848 0.09436684 0.43574181 1 0 0.100758 0 0.949152 0 0 0.119337 0 1.015308 0 0 0.119513 0 1.016254 0 0 0.104575 0.119164 0 1.014644 0
59
+ H H11 1 0.71597070 0.65750385 0.56340396 1 0 0.101348 0 0.946741 0 0 0.119382 0 1.013593 0 0 0.119523 0 1.014604 0 0 0.104539 0.119223 0 1.012898 0
60
+ H H12 1 0.71619248 0.90560474 0.56423937 1 0 0.100765 0 0.949171 0 0 0.119344 0 1.01529 0 0 0.119523 0 1.016232 0 0 0.104592 0.11917 0 1.014627 0
61
+ H H13 1 0.28403831 0.34247771 0.43659879 1 0 0.101267 0 0.94675 0 0 0.119289 0 1.013656 0 0 0.119429 0 1.014667 0 0 0.104461 0.119132 0 1.012961 0
62
+ C C14 1 0.14291165 0.34712590 0.69322187 1 0 0.158332 0 3.630976 0 0 0.098994 0 3.890381 0 0 0.11171 0 3.904727 0 0 0.144305 0.090897 0 3.880152 0
63
+ C C15 1 0.85708449 0.65288431 0.30677577 1 0 0.158296 0 3.630868 0 0 0.098985 0 3.890246 0 0 0.111699 0 3.904588 0 0 0.144313 0.090902 0 3.880002 0
64
+ C C16 1 0.84497479 0.22087495 0.44311456 1 0 -0.068974 0 3.681545 0 0 -0.106235 0 3.942081 0 0 -0.107281 0 3.961386 0 0 0.000603 -0.10525 0 3.92928 0
65
+ C C17 1 0.15502701 0.77910329 0.55690385 1 0 -0.069038 0 3.680798 0 0 -0.106303 0 3.941289 0 0 -0.107334 0 3.960629 0 0 0.000599 -0.105314 0 3.928498 0
66
+ C C18 1 0.79805970 0.29288744 0.58744268 1 0 -0.009291 0 3.777782 0 0 -0.042186 0 4.042064 0 0 -0.039514 0 4.061472 0 0 -0.005994 -0.043925 0 4.028783 0
67
+ C C19 1 0.20194755 0.70709411 0.41255627 1 0 -0.009431 0 3.777244 0 0 -0.042334 0 4.041542 0 0 -0.039661 0 4.060946 0 0 -0.005983 -0.044075 0 4.028268 0
68
+ C C20 1 0.18545881 0.20400941 0.40710829 1 0 -0.16343 0 3.613497 0 0 -0.265902 0 3.855023 0 0 -0.262662 0 3.865168 0 0 -0.124991 -0.267801 0 3.847943 0
69
+ C C21 1 0.81453411 0.79597938 0.59288908 1 0 -0.163627 0 3.613713 0 0 -0.265988 0 3.855159 0 0 -0.262747 0 3.865292 0 0 -0.125079 -0.267885 0 3.848083 0
70
+ C C22 1 0.65259181 0.15096099 0.94890568 1 0 0.06468 0 3.498076 0 0 0.032658 0 3.828357 0 0 0.039722 0 3.832853 0 0 0.014594 0.024673 0 3.826224 0
71
+ C C23 1 0.35062265 0.20502836 0.05227427 1 0 0.063975 0 3.500578 0 0 0.031414 0 3.831482 0 0 0.038844 0 3.835453 0 0 0.014608 0.023389 0 3.829408 0
72
+ C C24 1 0.34742237 0.84907091 0.05110855 1 0 0.064635 0 3.497899 0 0 0.032602 0 3.828202 0 0 0.03968 0 3.832679 0 0 0.014577 0.024622 0 3.826066 0
73
+ C C25 1 0.64939705 0.79500530 0.94772552 1 0 0.063885 0 3.500944 0 0 0.031332 0 3.831832 0 0 0.038769 0 3.835794 0 0 0.014662 0.023305 0 3.829755 0
74
+ N N26 1 0.98514932 0.37103363 0.74221115 1 0 -0.366518 0 3.312812 0 0 -0.291821 0 3.594648 0 0 -0.311194 0 3.611174 0 0 -0.347573 -0.2785 0 3.582889 0
75
+ N N27 1 0.01484858 0.62897660 0.25779029 1 0 -0.36644 0 3.312739 0 0 -0.29177 0 3.594583 0 0 -0.31114 0 3.611107 0 0 -0.347527 -0.278449 0 3.582822 0
76
+ N N28 1 0.06376876 0.25616350 0.51197968 1 0 -0.018788 0 3.58474 0 0 0.081529 0 3.80051 0 0 0.067325 0 3.828607 0 0 -0.243046 0.090854 0 3.781371 0
77
+ N N29 1 0.93622056 0.74382216 0.48801677 1 0 -0.018841 0 3.584729 0 0 0.081405 0 3.800534 0 0 0.067205 0 3.828629 0 0 -0.243093 0.090728 0 3.781396 0
78
+ N N30 1 0.75433687 0.25022034 0.92179303 1 0 -0.41945 0 2.991713 0 0 -0.359937 0 3.285466 0 0 -0.376416 0 3.297458 0 0 -0.352276 -0.348069 0 3.277513 0
79
+ N N31 1 0.25048919 0.33298473 0.07989779 1 0 -0.418622 0 2.991668 0 0 -0.358795 0 3.284983 0 0 -0.37538 0 3.296901 0 0 -0.351937 -0.346939 0 3.27707 0
80
+ N N32 1 0.24566566 0.74980377 0.07819995 1 0 -0.419419 0 2.99176 0 0 -0.359868 0 3.285456 0 0 -0.376354 0 3.297449 0 0 -0.352239 -0.348 0 3.277503 0
81
+ N N33 1 0.74952197 0.66704106 0.92010697 1 0 -0.418609 0 2.991885 0 0 -0.358778 0 3.2852 0 0 -0.375363 0 3.297114 0 0 -0.352049 -0.346925 0 3.277288 0
qmof_database/relaxed_structures/qmof-95e196a.cif ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH18C28(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.46979786
5
+ _cell_length_b 11.51996684
6
+ _cell_length_c 12.06966881
7
+ _cell_angle_alpha 61.76274228
8
+ _cell_angle_beta 71.63599125
9
+ _cell_angle_gamma 65.63507176
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH18C28(NO)4
12
+ _chemical_formula_sum 'Cd2 H36 C56 N8 O8'
13
+ _cell_volume 1155.17475871
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 0.65354896 0.38027760 0.11295850 1 0 0.784804 0.926132 0 2.171823 0
34
+ Cd Cd1 1 0.34645246 0.61972207 0.88704200 1 0 0.784801 0.926119 0 2.17183 0
35
+ H H2 1 0.95780987 0.10561769 0.44258555 1 0 0.103704 0.099973 0 1.043894 0
36
+ H H3 1 0.04219222 0.89437990 0.55741569 1 0 0.103694 0.099935 0 1.043938 0
37
+ H H4 1 0.13466020 0.38740927 0.10196807 1 0 0.104961 0.123253 0 1.028344 0
38
+ H H5 1 0.86533921 0.61259040 0.89803296 1 0 0.104984 0.12329 0 1.028289 0
39
+ H H6 1 0.36629728 0.12989614 0.41986116 1 0 0.103817 0.105729 0 1.015876 0
40
+ H H7 1 0.63370212 0.87010974 0.58014042 1 0 0.103825 0.105754 0 1.015893 0
41
+ H H8 1 0.84459426 0.02036316 0.21526415 1 0 0.106126 0.117863 0 1.047823 0
42
+ H H9 1 0.15540817 0.97963652 0.78473441 1 0 0.106111 0.117844 0 1.047778 0
43
+ H H10 1 0.87029319 0.63597422 0.21449566 1 0 0.114917 0.129348 0 1.012644 0
44
+ H H11 1 0.12970657 0.36402753 0.78550270 1 0 0.114927 0.129359 0 1.012632 0
45
+ H H12 1 0.14391092 0.51427404 0.50421250 1 0 0.095956 0.096336 0 1.001842 0
46
+ H H13 1 0.85608850 0.48572564 0.49578687 1 0 0.095964 0.09632 0 1.00187 0
47
+ H H14 1 0.59470945 0.05617260 0.30723313 1 0 0.104798 0.113421 0 1.037862 0
48
+ H H15 1 0.40528998 0.94383020 0.69276402 1 0 0.104805 0.113469 0 1.03784 0
49
+ H H16 1 0.73667353 0.60882407 0.12795908 1 0 0.13913 0.110605 0 1.004727 0
50
+ H H17 1 0.26332556 0.39117664 0.87204075 1 0 0.139123 0.110569 0 1.004747 0
51
+ H H18 1 0.39332077 0.74063575 0.49023609 1 0 0.108446 0.123327 0 1.000539 0
52
+ H H19 1 0.60667697 0.25936601 0.50976281 1 0 0.108447 0.123342 0 1.000547 0
53
+ H H20 1 0.47200616 0.89751617 0.33669668 1 0 0.106475 0.112791 0 1.03483 0
54
+ H H21 1 0.52799393 0.10248766 0.66330066 1 0 0.106484 0.112779 0 1.034826 0
55
+ H H22 1 0.45746092 0.80987356 0.98226210 1 0 0.105593 0.122217 0 1.009487 0
56
+ H H23 1 0.54253951 0.19012612 0.01773700 1 0 0.105591 0.12222 0 1.009542 0
57
+ H H24 1 0.17236681 0.02390865 0.54330567 1 0 0.100625 0.107617 0 1.029141 0
58
+ H H25 1 0.82763393 0.97609308 0.45669740 1 0 0.100632 0.107628 0 1.02919 0
59
+ H H26 1 0.24198820 0.02777862 0.23211914 1 0 0.093011 0.089156 0 1.060131 0
60
+ H H27 1 0.75801289 0.97221899 0.76788071 1 0 0.093015 0.089164 0 1.060099 0
61
+ H H28 1 0.02611104 0.96828002 0.27485970 1 0 0.105056 0.116268 0 1.039428 0
62
+ H H29 1 0.97389038 0.03171653 0.72514218 1 0 0.105038 0.116214 0 1.039468 0
63
+ H H30 1 0.03251180 0.68139020 0.05109752 1 0 0.140363 0.115399 0 1.012725 0
64
+ H H31 1 0.96748796 0.31861156 0.94890000 1 0 0.140369 0.115425 0 1.012692 0
65
+ H H32 1 0.31749919 0.44187563 0.33358788 1 0 0.102885 0.117798 0 1.02979 0
66
+ H H33 1 0.68250156 0.55812300 0.66641325 1 0 0.102873 0.11778 0 1.029804 0
67
+ H H34 1 0.45345662 0.95321152 0.08909788 1 0 0.0952 0.093449 0 1.042652 0
68
+ H H35 1 0.54654547 0.04678608 0.91090252 1 0 0.095205 0.093465 0 1.042702 0
69
+ H H36 1 0.18600696 0.65818803 0.58104928 1 0 0.093954 0.090713 0 1.05902 0
70
+ H H37 1 0.81399079 0.34181374 0.41894878 1 0 0.093959 0.090734 0 1.058984 0
71
+ C C38 1 0.87513208 0.82560255 0.20729799 1 0 0.100265 0.201814 0 4.013401 0
72
+ C C39 1 0.12487037 0.17439714 0.79269891 1 0 0.100239 0.20178 0 4.013476 0
73
+ C C40 1 0.38372217 0.32112127 0.17995097 1 0 0.199611 0.56604 0 4.239273 0
74
+ C C41 1 0.61627858 0.67888047 0.82004961 1 0 0.199636 0.566052 0 4.23923 0
75
+ C C42 1 0.04505375 0.14798869 0.39123974 1 0 -0.080496 -0.087682 0 3.962956 0
76
+ C C43 1 0.95494265 0.85201409 0.60876071 1 0 -0.080493 -0.087657 0 3.963088 0
77
+ C C44 1 0.14307919 0.30793940 0.19835972 1 0 -0.079315 -0.112759 0 3.914186 0
78
+ C C45 1 0.85691989 0.69206130 0.80164177 1 0 -0.079337 -0.112802 0 3.914188 0
79
+ C C46 1 0.90593629 0.29130247 0.20898051 1 0 0.185212 0.541064 0 4.259421 0
80
+ C C47 1 0.09406413 0.70869408 0.79102164 1 0 0.185198 0.541037 0 4.25946 0
81
+ C C48 1 0.03398298 0.24927732 0.26706267 1 0 -0.02238 -0.03772 0 3.982962 0
82
+ C C49 1 0.96601812 0.75072029 0.73293718 1 0 -0.022372 -0.037691 0 3.982983 0
83
+ C C50 1 0.26344545 0.26314400 0.25343173 1 0 -0.025667 -0.049658 0 3.990535 0
84
+ C C51 1 0.73655397 0.73685878 0.74656875 1 0 -0.025684 -0.049682 0 3.990564 0
85
+ C C52 1 0.27287347 0.16168881 0.37805778 1 0 -0.080711 -0.0832 0 3.955819 0
86
+ C C53 1 0.72712493 0.83831395 0.62194462 1 0 -0.080693 -0.083206 0 3.955916 0
87
+ C C54 1 0.11903593 0.85710784 0.14841995 1 0 0.092757 0.094189 0 3.958828 0
88
+ C C55 1 0.88096549 0.14288872 0.85158027 1 0 0.092787 0.094181 0 3.95869 0
89
+ C C56 1 0.79772242 0.94247311 0.23613470 1 0 -0.092572 -0.176573 0 3.954786 0
90
+ C C57 1 0.20227868 0.05752761 0.76386376 1 0 -0.092569 -0.176503 0 3.954827 0
91
+ C C58 1 0.44961980 0.55673286 0.31167687 1 0 0.09142 0.150183 0 4.037896 0
92
+ C C59 1 0.55037929 0.44326786 0.68832296 1 0 0.091434 0.150212 0 4.03786 0
93
+ C C60 1 0.80896001 0.73089178 0.23033870 1 0 -0.096317 -0.278122 0 3.945435 0
94
+ C C61 1 0.19104007 0.26910893 0.76966086 1 0 -0.096328 -0.278127 0 3.945441 0
95
+ C C62 1 0.23701336 0.54920388 0.46063841 1 0 -0.10254 -0.094789 0 4.043564 0
96
+ C C63 1 0.76298539 0.45079788 0.53935939 1 0 -0.102539 -0.094751 0 4.043576 0
97
+ C C64 1 0.66297018 0.75868714 0.27364480 1 0 0.101259 0.201585 0 4.029133 0
98
+ C C65 1 0.33702857 0.24131461 0.72635382 1 0 0.101262 0.201567 0 4.029159 0
99
+ C C66 1 0.24184926 0.81151031 0.06769172 1 0 0.088273 0.146206 0 4.050313 0
100
+ C C67 1 0.75814982 0.18848729 0.93231034 1 0 0.088326 0.146326 0 4.050114 0
101
+ C C68 1 0.46984249 0.64381023 0.35318072 1 0 0.094695 0.092495 0 3.966414 0
102
+ C C69 1 0.53015658 0.35619047 0.64681995 1 0 0.094682 0.092481 0 3.966414 0
103
+ C C70 1 0.65477473 0.96329522 0.28751044 1 0 -0.082368 -0.040563 0 3.994147 0
104
+ C C71 1 0.34522771 0.03670445 0.71248895 1 0 -0.08243 -0.04073 0 3.994324 0
105
+ C C72 1 0.64227744 0.60390574 0.19854643 1 0 0.160938 0.137673 0 3.922136 0
106
+ C C73 1 0.35772165 0.39609497 0.80145339 1 0 0.160975 0.13778 0 3.922101 0
107
+ C C74 1 0.37687692 0.67990860 0.45217270 1 0 -0.090865 -0.156223 0 3.989529 0
108
+ C C75 1 0.62311948 0.32009419 0.54782609 1 0 -0.090869 -0.156261 0 3.989601 0
109
+ C C76 1 0.58557374 0.87427516 0.30445067 1 0 -0.092993 -0.180446 0 3.965574 0
110
+ C C77 1 0.41442468 0.12572764 0.69554675 1 0 -0.092966 -0.180341 0 3.965636 0
111
+ C C78 1 0.36357192 0.84665054 0.04330458 1 0 -0.090918 -0.142346 0 3.972853 0
112
+ C C79 1 0.63642951 0.15334603 0.95669564 1 0 -0.090883 -0.142303 0 3.973035 0
113
+ C C80 1 0.16386995 0.10391390 0.44708047 1 0 -0.094827 -0.097742 0 4.00234 0
114
+ C C81 1 0.83613047 0.89608577 0.55292029 1 0 -0.094829 -0.097751 0 4.002437 0
115
+ C C82 1 0.23948432 0.96829693 0.18511217 1 0 -0.09957 -0.081132 0 4.025108 0
116
+ C C83 1 0.76051877 0.03169755 0.81489019 1 0 -0.099611 -0.081217 0 4.025066 0
117
+ C C84 1 0.11693368 0.93494395 0.20984760 1 0 -0.096339 -0.162067 0 3.987616 0
118
+ C C85 1 0.88306775 0.06505572 0.79015206 1 0 -0.096331 -0.161953 0 3.987615 0
119
+ C C86 1 0.08475118 0.73096427 0.07259358 1 0 0.158962 0.133343 0 3.900933 0
120
+ C C87 1 0.91524924 0.26903541 0.92740469 1 0 0.158948 0.133309 0 3.901013 0
121
+ C C88 1 0.33200350 0.50909121 0.36515226 1 0 -0.09317 -0.148355 0 3.963413 0
122
+ C C89 1 0.66799692 0.49090846 0.63484767 1 0 -0.093166 -0.148358 0 3.9634 0
123
+ C C90 1 0.35997286 0.92604113 0.10290799 1 0 -0.104236 -0.104326 0 4.03915 0
124
+ C C91 1 0.64002790 0.07395752 0.89709065 1 0 -0.104254 -0.10438 0 4.039272 0
125
+ C C92 1 0.26033789 0.63152382 0.50413855 1 0 -0.100362 -0.08374 0 4.024166 0
126
+ C C93 1 0.73965918 0.36847690 0.49586016 1 0 -0.100337 -0.083723 0 4.024217 0
127
+ N N94 1 0.21617913 0.73277477 0.02315394 1 0 -0.342875 -0.335711 0 3.459795 0
128
+ N N95 1 0.78382130 0.26722491 0.97684516 1 0 -0.342931 -0.335776 0 3.459738 0
129
+ N N96 1 0.01960280 0.80364686 0.14945659 1 0 -0.217539 -0.05144 0 3.707976 0
130
+ N N97 1 0.98039929 0.19635073 0.85054465 1 0 -0.21751 -0.051476 0 3.707917 0
131
+ N N98 1 0.56025970 0.53353422 0.21616678 1 0 -0.342804 -0.331289 0 3.440299 0
132
+ N N99 1 0.43974005 0.46646442 0.78383380 1 0 -0.3428 -0.331315 0 3.440289 0
133
+ N N100 1 0.59511353 0.67201510 0.27852055 1 0 -0.222707 -0.065386 0 3.74205 0
134
+ N N101 1 0.40488454 0.32798562 0.72147955 1 0 -0.222755 -0.065448 0 3.742073 0
135
+ O O102 1 0.88494992 0.39949996 0.10577145 1 0 -0.334711 -0.572697 0 2.203315 0
136
+ O O103 1 0.11504948 0.60049659 0.89423181 1 0 -0.334671 -0.572607 0 2.203333 0
137
+ O O104 1 0.48809756 0.27661947 0.23881391 1 0 -0.323925 -0.545372 0 2.290697 0
138
+ O O105 1 0.51190319 0.72338227 0.76118750 1 0 -0.323962 -0.545407 0 2.29075 0
139
+ O O106 1 0.82290646 0.21746729 0.26588877 1 0 -0.336222 -0.564249 0 2.161598 0
140
+ O O107 1 0.17709528 0.78252821 0.73411681 1 0 -0.336258 -0.564306 0 2.161624 0
141
+ O O108 1 0.37920797 0.40694564 0.06543819 1 0 -0.336779 -0.592401 0 2.352031 0
142
+ O O109 1 0.62079312 0.59305507 0.93456193 1 0 -0.336762 -0.592362 0 2.351918 0
qmof_database/relaxed_structures/qmof-97fd10d.cif ADDED
@@ -0,0 +1,167 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Dy2AgH16C22N3O16
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.26391170
5
+ _cell_length_b 11.44844665
6
+ _cell_length_c 12.51625566
7
+ _cell_angle_alpha 102.79892320
8
+ _cell_angle_beta 114.79358458
9
+ _cell_angle_gamma 102.32417682
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Dy2AgH16C22N3O16
12
+ _chemical_formula_sum 'Dy4 Ag2 H32 C44 N6 O32'
13
+ _cell_volume 1340.56860621
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
+ Dy Dy0 1 0.74720844 0.49331789 0.88547949 1 0 2.282042 0 1.665063 0 0 2.136385 0 2.144782 0 0 2.260428 0 1.956129 0 0 1.524305 2.102624 0 2.174036 0
49
+ Dy Dy1 1 0.25279421 0.50668431 0.11452222 1 0 2.282022 0 1.665141 0 0 2.136288 0 2.144991 0 0 2.260405 0 1.956214 0 0 1.524358 2.102587 0 2.174155 0
50
+ Dy Dy2 1 0.23824037 0.47916149 0.60444042 1 0 2.275522 0 1.615122 0 0 2.122629 0 2.097412 0 0 2.254466 0 1.89788 0 0 1.50744 2.08836 0 2.126317 0
51
+ Dy Dy3 1 0.76175739 0.52084073 0.39555865 1 0 2.275548 0 1.615056 0 0 2.122635 0 2.09739 0 0 2.254492 0 1.897805 0 0 1.507485 2.088387 0 2.12625 0
52
+ Ag Ag4 1 0.91144659 0.26879404 0.18707636 1 0 0.645597 0 1.274217 0 0 0.512708 0 1.690184 0 0 0.550074 0 1.639247 0 0 0.489815 0.488129 0 1.725419 0
53
+ Ag Ag5 1 0.08855632 0.73120626 0.81292266 1 0 0.645606 0 1.274216 0 0 0.512699 0 1.690221 0 0 0.550065 0 1.639283 0 0 0.489806 0.488118 0 1.725457 0
54
+ H H6 1 0.42012925 0.07398359 0.46849521 1 0 0.076127 0 0.92826 0 0 0.086442 0 0.989891 0 0 0.088937 0 0.98826 0 0 0.115889 0.084566 0 0.991265 0
55
+ H H7 1 0.57987032 0.92602338 0.53150792 1 0 0.076159 0 0.928121 0 0 0.086481 0 0.989754 0 0 0.088977 0 0.988122 0 0 0.115907 0.084604 0 0.991131 0
56
+ H H8 1 0.32957865 0.84213877 0.32943300 1 0 0.12046 0 0.941488 0 0 0.127042 0 1.00617 0 0 0.131249 0 1.003463 0 0 0.115424 0.123961 0 1.008331 0
57
+ H H9 1 0.67042386 0.15786821 0.67056965 1 0 0.120465 0 0.941497 0 0 0.127052 0 1.006188 0 0 0.131258 0 1.003483 0 0 0.115434 0.123973 0 1.008345 0
58
+ H H10 1 0.92395805 0.87319013 0.15082856 1 0 0.118269 0 0.952815 0 0 0.126032 0 1.014113 0 0 0.129153 0 1.013906 0 0 0.111792 0.123837 0 1.014216 0
59
+ H H11 1 0.07604068 0.12681207 0.84917407 1 0 0.118251 0 0.95284 0 0 0.125992 0 1.014164 0 0 0.129111 0 1.01396 0 0 0.111785 0.123798 0 1.014267 0
60
+ H H12 1 0.02997537 0.10323536 0.29715729 1 0 0.063153 0 0.971464 0 0 0.062161 0 1.059988 0 0 0.066241 0 1.054993 0 0 0.104433 0.059023 0 1.063956 0
61
+ H H13 1 0.97002239 0.89676685 0.70284417 1 0 0.063162 0 0.971541 0 0 0.062171 0 1.060061 0 0 0.066252 0 1.055067 0 0 0.104427 0.059035 0 1.064029 0
62
+ H H14 1 0.45671015 0.99535167 0.25501133 1 0 0.067325 0 0.95822 0 0 0.075366 0 1.023211 0 0 0.077057 0 1.02375 0 0 0.107684 0.073957 0 1.023234 0
63
+ H H15 1 0.54328594 0.00464100 0.74498514 1 0 0.067271 0 0.958137 0 0 0.075303 0 1.023147 0 0 0.076994 0 1.023687 0 0 0.10763 0.073895 0 1.023172 0
64
+ H H16 1 0.62715221 0.21976637 0.36593043 1 0 0.127833 0 0.979468 0 0 0.132534 0 1.04442 0 0 0.136533 0 1.042701 0 0 0.115591 0.129436 0 1.046326 0
65
+ H H17 1 0.37284033 0.78022726 0.63406409 1 0 0.12782 0 0.979492 0 0 0.132524 0 1.044447 0 0 0.136524 0 1.042727 0 0 0.11557 0.129425 0 1.046355 0
66
+ H H18 1 0.95707280 0.06358593 0.44928777 1 0 0.106265 0 0.967266 0 0 0.115837 0 1.029609 0 0 0.11906 0 1.028432 0 0 0.107847 0.113445 0 1.030683 0
67
+ H H19 1 0.04292520 0.93641435 0.55071498 1 0 0.106242 0 0.96724 0 0 0.115852 0 1.02955 0 0 0.119075 0 1.028369 0 0 0.10787 0.113459 0 1.030624 0
68
+ H H20 1 0.77250724 0.84291236 0.33700596 1 0 0.096811 0 0.929233 0 0 0.103681 0 0.99254 0 0 0.107401 0 0.989264 0 0 0.123746 0.100955 0 0.994988 0
69
+ H H21 1 0.22749394 0.15708601 0.66299760 1 0 0.096791 0 0.929332 0 0 0.103692 0 0.9926 0 0 0.107388 0 0.989356 0 0 0.123777 0.101 0 0.995011 0
70
+ H H22 1 0.91926308 0.06844468 0.98183507 1 0 0.074721 0 0.953925 0 0 0.08387 0 1.020635 0 0 0.085624 0 1.019797 0 0 0.11443 0.082462 0 1.021477 0
71
+ H H23 1 0.08073679 0.93155277 0.01816142 1 0 0.074695 0 0.953958 0 0 0.083832 0 1.020668 0 0 0.085602 0 1.019812 0 0 0.114433 0.082421 0 1.02151 0
72
+ H H24 1 0.78843330 0.83789475 0.84178411 1 0 0.122183 0 0.933294 0 0 0.132359 0 0.991941 0 0 0.135742 0 0.990778 0 0 0.118218 0.129865 0 0.992942 0
73
+ H H25 1 0.21156400 0.16210366 0.15821160 1 0 0.122142 0 0.933197 0 0 0.132305 0 0.991869 0 0 0.135688 0 0.990703 0 0 0.118175 0.129808 0 0.992872 0
74
+ H H26 1 0.51237909 0.83026987 0.99825357 1 0 0.127107 0 0.920168 0 0 0.138224 0 0.975273 0 0 0.142107 0 0.972914 0 0 0.119882 0.135484 0 0.976815 0
75
+ H H27 1 0.48762211 0.16972851 0.00174601 1 0 0.127098 0 0.920161 0 0 0.138194 0 0.975281 0 0 0.142078 0 0.972923 0 0 0.119893 0.135454 0 0.976823 0
76
+ H H28 1 0.65860265 0.05819436 0.13763532 1 0 0.069804 0 0.974148 0 0 0.076601 0 1.045779 0 0 0.077926 0 1.046033 0 0 0.112128 0.075502 0 1.045888 0
77
+ H H29 1 0.34139989 0.94180498 0.86236497 1 0 0.069788 0 0.974085 0 0 0.076586 0 1.045722 0 0 0.07791 0 1.045977 0 0 0.11213 0.075486 0 1.045834 0
78
+ H H30 1 0.44718729 0.35633721 0.59372565 1 0 0.444407 0 0.851526 0 0 0.414826 0 0.912523 0 0 0.42634 0 0.895786 0 0 0.30171 0.40684 0 0.92432 0
79
+ H H31 1 0.55281206 0.64366404 0.40627621 1 0 0.444418 0 0.851507 0 0 0.414839 0 0.912499 0 0 0.426351 0 0.895764 0 0 0.301706 0.406847 0 0.924307 0
80
+ H H32 1 0.29803410 0.24896485 0.49292736 1 0 0.39969 0 0.917052 0 0 0.357207 0 0.999516 0 0 0.369297 0 0.982406 0 0 0.285005 0.34898 0 1.011257 0
81
+ H H33 1 0.70196366 0.75103736 0.50707330 1 0 0.399649 0 0.917096 0 0 0.357157 0 0.999585 0 0 0.369246 0 0.982477 0 0 0.284967 0.348929 0 1.011326 0
82
+ H H34 1 0.49893599 0.24347383 0.78691268 1 0 0.398561 0 0.918009 0 0 0.357588 0 0.997879 0 0 0.36983 0 0.98042 0 0 0.284748 0.349327 0 1.00971 0
83
+ H H35 1 0.50106618 0.75652455 0.21308727 1 0 0.398564 0 0.91801 0 0 0.357594 0 0.997866 0 0 0.369836 0 0.980408 0 0 0.284741 0.349335 0 1.009695 0
84
+ H H36 1 0.46091002 0.36588929 0.82182758 1 0 0.44163 0 0.85702 0 0 0.411467 0 0.919247 0 0 0.423111 0 0.902448 0 0 0.300209 0.403296 0 0.931215 0
85
+ H H37 1 0.53909386 0.63411101 0.17817261 1 0 0.441721 0 0.856897 0 0 0.411592 0 0.919082 0 0 0.423236 0 0.90228 0 0 0.300239 0.40342 0 0.931052 0
86
+ C C38 1 0.31059907 0.02558229 0.39682789 1 0 0.112064 0 3.731537 0 0 0.081207 0 3.993739 0 0 0.085621 0 4.012313 0 0 0.043642 0.078264 0 3.981233 0
87
+ C C39 1 0.68940209 0.97442372 0.60317644 1 0 0.111963 0 3.731481 0 0 0.081105 0 3.993703 0 0 0.085519 0 4.012277 0 0 0.043595 0.078162 0 3.981198 0
88
+ C C40 1 0.26122927 0.89831842 0.31990553 1 0 -0.127945 0 3.7109 0 0 -0.151332 0 3.964257 0 0 -0.155955 0 3.984819 0 0 -0.075743 -0.147996 0 3.950239 0
89
+ C C41 1 0.73877323 0.10168855 0.68009792 1 0 -0.127927 0 3.710806 0 0 -0.151362 0 3.964143 0 0 -0.155988 0 3.984705 0 0 -0.075776 -0.148023 0 3.950125 0
90
+ C C42 1 0.12056599 0.84236774 0.22775326 1 0 -0.013419 0 3.700557 0 0 0.005378 0 3.925959 0 0 0.002818 0 3.944481 0 0 0.005942 0.007278 0 3.912051 0
91
+ C C43 1 0.87943542 0.15763637 0.77224918 1 0 -0.013407 0 3.700401 0 0 0.005492 0 3.925704 0 0 0.002942 0 3.944223 0 0 0.005992 0.007391 0 3.911796 0
92
+ C C44 1 0.03435890 0.91547163 0.22030521 1 0 -0.128048 0 3.708415 0 0 -0.147245 0 3.949611 0 0 -0.152126 0 3.971454 0 0 -0.078711 -0.143488 0 3.934276 0
93
+ C C45 1 0.96564276 0.08453056 0.77969773 1 0 -0.128057 0 3.708375 0 0 -0.147262 0 3.94955 0 0 -0.152141 0 3.97139 0 0 -0.078749 -0.14351 0 3.93422 0
94
+ C C46 1 0.09289329 0.04195623 0.30141768 1 0 0.109953 0 3.732227 0 0 0.083604 0 3.98874 0 0 0.087236 0 4.007294 0 0 0.044056 0.081193 0 3.976543 0
95
+ C C47 1 0.90710715 0.95804787 0.69858598 1 0 0.109907 0 3.732186 0 0 0.083562 0 3.988692 0 0 0.087192 0 4.007245 0 0 0.044079 0.081152 0 3.976498 0
96
+ C C48 1 0.06428343 0.70775574 0.13517381 1 0 0.729787 0 3.850043 0 0 0.687011 0 4.133408 0 0 0.723449 0 4.123691 0 0 0.244215 0.662924 0 4.141376 0
97
+ C C49 1 0.93572666 0.29224548 0.86483292 1 0 0.729835 0 3.849804 0 0 0.687007 0 4.133222 0 0 0.723428 0 4.123527 0 0 0.24412 0.662925 0 4.141184 0
98
+ C C50 1 0.56879950 0.01410660 0.30025665 1 0 0.098308 0 3.749314 0 0 0.071918 0 4.006001 0 0 0.075768 0 4.024689 0 0 0.041514 0.069564 0 3.993312 0
99
+ C C51 1 0.43119730 0.98588797 0.69974207 1 0 0.098316 0 3.749177 0 0 0.071939 0 4.005853 0 0 0.07579 0 4.024541 0 0 0.041549 0.069586 0 3.993161 0
100
+ C C52 1 0.66315400 0.13877348 0.36119562 1 0 -0.123707 0 3.701139 0 0 -0.14561 0 3.949013 0 0 -0.149823 0 3.968559 0 0 -0.07691 -0.142599 0 3.935557 0
101
+ C C53 1 0.33683926 0.86122206 0.63880117 1 0 -0.123714 0 3.701218 0 0 -0.145618 0 3.949062 0 0 -0.149831 0 3.968608 0 0 -0.076916 -0.142611 0 3.935616 0
102
+ C C54 1 0.80577544 0.15778641 0.41526051 1 0 -0.020535 0 3.719208 0 0 -0.001929 0 3.950615 0 0 -0.004595 0 3.96878 0 0 0.004462 0.000222 0 3.936987 0
103
+ C C55 1 0.19421953 0.84221103 0.58473732 1 0 -0.020648 0 3.719386 0 0 -0.002024 0 3.950811 0 0 -0.004691 0 3.968977 0 0 0.004407 0.000126 0 3.937179 0
104
+ C C56 1 0.84665923 0.05059567 0.40759491 1 0 -0.131987 0 3.729246 0 0 -0.153702 0 3.978818 0 0 -0.158798 0 4.0006 0 0 -0.079944 -0.15017 0 3.963981 0
105
+ C C57 1 0.15333939 0.94940366 0.59240628 1 0 -0.13196 0 3.729225 0 0 -0.153729 0 3.978805 0 0 -0.158822 0 4.00058 0 0 -0.079983 -0.150198 0 3.963977 0
106
+ C C58 1 0.74502083 0.92919663 0.34534805 1 0 0.117316 0 3.695672 0 0 0.087708 0 3.954782 0 0 0.092593 0 3.971576 0 0 0.048275 0.084638 0 3.943219 0
107
+ C C59 1 0.25497938 0.07080174 0.65465435 1 0 0.117289 0 3.695848 0 0 0.087679 0 3.954948 0 0 0.092578 0 3.971747 0 0 0.048267 0.084581 0 3.943375 0
108
+ C C60 1 0.91262310 0.29078691 0.47537586 1 0 0.710002 0 3.865981 0 0 0.665337 0 4.156982 0 0 0.701713 0 4.148158 0 0 0.235952 0.641144 0 4.165657 0
109
+ C C61 1 0.08736614 0.70921344 0.52461561 1 0 0.710199 0 3.865668 0 0 0.665488 0 4.15675 0 0 0.701864 0 4.147925 0 0 0.236039 0.641299 0 4.165421 0
110
+ C C62 1 0.82909917 0.01197186 0.98311845 1 0 0.105265 0 3.735103 0 0 0.075045 0 3.988572 0 0 0.081294 0 4.008501 0 0 0.040043 0.070727 0 3.975506 0
111
+ C C63 1 0.17090069 0.98802557 0.01687963 1 0 0.105422 0 3.735271 0 0 0.075219 0 3.98873 0 0 0.081457 0 4.008654 0 0 0.040106 0.070917 0 3.975632 0
112
+ C C64 1 0.75578102 0.88495812 0.90485719 1 0 -0.122522 0 3.694316 0 0 -0.144859 0 3.942978 0 0 -0.149864 0 3.961789 0 0 -0.072283 -0.141506 0 3.930191 0
113
+ C C65 1 0.24421591 0.11503933 0.09513898 1 0 -0.122525 0 3.69442 0 0 -0.144834 0 3.943055 0 0 -0.149841 0 3.961874 0 0 -0.072276 -0.141478 0 3.930269 0
114
+ C C66 1 0.63865526 0.81818969 0.90812890 1 0 0.01121 0 3.689815 0 0 0.027247 0 3.920312 0 0 0.027805 0 3.935356 0 0 0.020729 0.026955 0 3.909544 0
115
+ C C67 1 0.36134167 0.18180776 0.09186728 1 0 0.011117 0 3.689797 0 0 0.027146 0 3.920309 0 0 0.027706 0 3.935357 0 0 0.02075 0.02685 0 3.909543 0
116
+ C C68 1 0.60191537 0.88053186 0.99239797 1 0 -0.110153 0 3.686529 0 0 -0.131795 0 3.932569 0 0 -0.13665 0 3.950772 0 0 -0.070101 -0.128376 0 3.920065 0
117
+ C C69 1 0.39808620 0.11946749 0.00760035 1 0 -0.11007 0 3.68638 0 0 -0.131689 0 3.932417 0 0 -0.136547 0 3.950622 0 0 -0.070127 -0.128268 0 3.919915 0
118
+ C C70 1 0.68277357 0.00640152 0.06978627 1 0 0.108036 0 3.735542 0 0 0.078255 0 3.986395 0 0 0.084462 0 4.007165 0 0 0.038508 0.073671 0 3.9731 0
119
+ C C71 1 0.31722934 0.99359877 0.93021434 1 0 0.108086 0 3.735354 0 0 0.078317 0 3.986204 0 0 0.084527 0 4.006972 0 0 0.038559 0.073736 0 3.972905 0
120
+ C C72 1 0.55205873 0.68281456 0.82168301 1 0 0.733516 0 3.861099 0 0 0.687823 0 4.147924 0 0 0.724359 0 4.138613 0 0 0.244056 0.663195 0 4.157642 0
121
+ C C73 1 0.44793636 0.31718575 0.17831385 1 0 0.733558 0 3.861241 0 0 0.687857 0 4.148074 0 0 0.724385 0 4.138778 0 0 0.244039 0.663228 0 4.157798 0
122
+ C C74 1 0.81275760 0.55610990 0.67448378 1 0 0.569914 0 3.880511 0 0 0.526217 0 4.159169 0 0 0.557157 0 4.158044 0 0 0.215151 0.504864 0 4.164616 0
123
+ C C75 1 0.18724655 0.44388851 0.32551212 1 0 0.57008 0 3.880368 0 0 0.526439 0 4.158921 0 0 0.557379 0 4.157792 0 0 0.215215 0.505088 0 4.164372 0
124
+ C C76 1 0.67343729 0.44349761 0.59165019 1 0 0.586684 0 3.904988 0 0 0.544693 0 4.195911 0 0 0.575118 0 4.191469 0 0 0.224163 0.524131 0 4.202496 0
125
+ C C77 1 0.32656612 0.55649887 0.40834744 1 0 0.586522 0 3.904973 0 0 0.544523 0 4.195881 0 0 0.574951 0 4.191438 0 0 0.224112 0.523964 0 4.202463 0
126
+ C C78 1 0.79956142 0.47013729 0.14897885 1 0 0.561451 0 3.906812 0 0 0.518744 0 4.18938 0 0 0.54908 0 4.188647 0 0 0.213464 0.497845 0 4.19431 0
127
+ C C79 1 0.20043853 0.52986299 0.85102465 1 0 0.561519 0 3.906766 0 0 0.518779 0 4.189336 0 0 0.549116 0 4.188606 0 0 0.213465 0.49788 0 4.194266 0
128
+ C C80 1 0.71455021 0.56042769 0.13288103 1 0 0.58526 0 3.898568 0 0 0.542064 0 4.190806 0 0 0.572661 0 4.186866 0 0 0.22396 0.521325 0 4.197115 0
129
+ C C81 1 0.28545792 0.43957352 0.86712576 1 0 0.585195 0 3.898679 0 0 0.542059 0 4.190816 0 0 0.572657 0 4.186877 0 0 0.223932 0.521321 0 4.197124 0
130
+ N N82 1 0.22876453 0.09693501 0.38748079 1 0 -0.294077 0 3.162981 0 0 -0.231422 0 3.40564 0 0 -0.243311 0 3.421057 0 0 -0.296698 -0.223152 0 3.394797 0
131
+ N N83 1 0.77123431 0.90307006 0.61252168 1 0 -0.294018 0 3.162847 0 0 -0.231366 0 3.405527 0 0 -0.243255 0 3.420944 0 0 -0.296677 -0.223097 0 3.394687 0
132
+ N N84 1 0.60795000 0.91102256 0.29206075 1 0 -0.301827 0 3.168167 0 0 -0.240548 0 3.415289 0 0 -0.252466 0 3.429608 0 0 -0.303447 -0.232105 0 3.404843 0
133
+ N N85 1 0.39204851 0.08897392 0.70793901 1 0 -0.301701 0 3.168184 0 0 -0.24044 0 3.415311 0 0 -0.252356 0 3.429623 0 0 -0.303393 -0.231998 0 3.404877 0
134
+ N N86 1 0.79411701 0.07226943 0.06501654 1 0 -0.328051 0 3.385259 0 0 -0.245381 0 3.677376 0 0 -0.264534 0 3.69217 0 0 -0.349955 -0.232312 0 3.666739 0
135
+ N N87 1 0.20588456 0.92772992 0.93498178 1 0 -0.328176 0 3.385189 0 0 -0.245533 0 3.677348 0 0 -0.264688 0 3.692144 0 0 -0.350034 -0.23247 0 3.66672 0
136
+ O O88 1 0.94011184 0.66897075 0.04679298 1 0 -0.715688 0 2.038971 0 0 -0.669517 0 2.297568 0 0 -0.705084 0 2.281331 0 0 -0.3796 -0.652503 0 2.305312 0
137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
+ O O111 1 0.18017232 0.57732416 0.94023974 1 0 -0.667919 0 2.113205 0 0 -0.615055 0 2.368342 0 0 -0.649655 0 2.355833 0 0 -0.36543 -0.597489 0 2.375006 0
160
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161
+ O O113 1 0.31224813 0.40149584 0.77872601 1 0 -0.680527 0 2.093943 0 0 -0.622937 0 2.334068 0 0 -0.658262 0 2.321011 0 0 -0.353378 -0.605 0 2.34048 0
162
+ O O114 1 0.67677324 0.58685618 0.03423198 1 0 -0.627749 0 2.020789 0 0 -0.582082 0 2.25778 0 0 -0.613758 0 2.247502 0 0 -0.347715 -0.565637 0 2.262514 0
163
+ O O115 1 0.32323077 0.41314700 0.96576566 1 0 -0.627686 0 2.021056 0 0 -0.58203 0 2.258025 0 0 -0.613711 0 2.247742 0 0 -0.34768 -0.565595 0 2.262757 0
164
+ O O116 1 0.34522896 0.33562928 0.56181949 1 0 -0.933835 0 1.890774 0 0 -0.882731 0 2.105571 0 0 -0.914106 0 2.064025 0 0 -0.66665 -0.868942 0 2.129112 0
165
+ O O117 1 0.65477172 0.66437291 0.43818467 1 0 -0.93382 0 1.890864 0 0 -0.882706 0 2.105647 0 0 -0.914086 0 2.064107 0 0 -0.666597 -0.868921 0 2.129184 0
166
+ O O118 1 0.54306224 0.33842891 0.83620425 1 0 -0.94291 0 1.892035 0 0 -0.892982 0 2.10242 0 0 -0.923042 0 2.060189 0 0 -0.673033 -0.879425 0 2.126253 0
167
+ O O119 1 0.45694091 0.66156947 0.16379607 1 0 -0.942974 0 1.891922 0 0 -0.89308 0 2.102308 0 0 -0.923152 0 2.060071 0 0 -0.673035 -0.879523 0 2.12612 0
qmof_database/relaxed_structures/qmof-992547a.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH20C20N5O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.44997988
5
+ _cell_length_b 9.79955589
6
+ _cell_length_c 13.68560156
7
+ _cell_angle_alpha 75.49863784
8
+ _cell_angle_beta 72.08336490
9
+ _cell_angle_gamma 64.46210994
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH20C20N5O4
12
+ _chemical_formula_sum 'Mn2 H40 C40 N10 O8'
13
+ _cell_volume 963.74599633
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Mn Mn0 1 0.99999903 0.50000056 0.00000117 1 0.877662 0.866403 0.258017 3.687414 0.165
33
+ Mn Mn1 1 0.49999500 0.00000342 0.50000293 1 0.900509 0.930698 -2.079456 3.600482 -1.891
34
+ H H2 1 0.29812206 0.61151566 0.14033256 1 0.102187 0.10852 0.000129 1.004309 0.0
35
+ H H3 1 0.04881372 0.88840516 0.35967619 1 0.100964 0.106995 -8.4e-05 1.005071 0.0
36
+ H H4 1 0.70187862 0.38848355 0.85966355 1 0.102183 0.108526 0.000129 1.00429 0.0
37
+ H H5 1 0.95119400 0.11159061 0.64031973 1 0.10093 0.106957 -8.4e-05 1.005094 0.0
38
+ H H6 1 0.12138609 0.87120117 0.06325335 1 0.095895 0.095032 -9.9e-05 1.018337 0.0
39
+ H H7 1 0.05553541 0.62837588 0.43643156 1 0.095679 0.09484 -0.000157 1.019529 0.0
40
+ H H8 1 0.87861880 0.12879799 0.93674102 1 0.095928 0.095058 -9.9e-05 1.018294 0.0
41
+ H H9 1 0.94447405 0.37161987 0.56356386 1 0.095683 0.094849 -0.000157 1.01949 0.0
42
+ H H10 1 0.27596620 0.02163123 0.92655164 1 0.10032 0.109363 -0.000113 1.040221 0.0
43
+ H H11 1 0.22425163 0.47809529 0.57325936 1 0.100492 0.109744 0.000259 1.038393 0.0
44
+ H H12 1 0.72404026 0.97837028 0.07344487 1 0.100316 0.109331 -0.000113 1.040229 0.0
45
+ H H13 1 0.77575165 0.52190170 0.42673914 1 0.100511 0.109747 0.000259 1.038408 0.0
46
+ H H14 1 0.46120771 0.08361785 0.76532475 1 0.092485 0.087555 5.8e-05 1.0459 0.0
47
+ H H15 1 0.31097265 0.41592959 0.73437892 1 0.092259 0.087823 -6.7e-05 1.045315 0.0
48
+ H H16 1 0.53879984 0.91637799 0.23467382 1 0.092494 0.087576 5.8e-05 1.045829 0.0
49
+ H H17 1 0.68902770 0.58407206 0.26562248 1 0.092268 0.087832 -6.7e-05 1.045274 0.0
50
+ H H18 1 0.64991627 0.11899739 0.76862658 1 0.100723 0.105939 0.000127 1.024503 0.0
51
+ H H19 1 0.53825666 0.38086043 0.73104277 1 0.100839 0.106699 -4.1e-05 1.022681 0.0
52
+ H H20 1 0.35008997 0.88100299 0.23137078 1 0.100722 0.105957 0.000127 1.024517 0.0
53
+ H H21 1 0.46174318 0.61914236 0.26895850 1 0.100828 0.106651 -4.1e-05 1.022655 0.0
54
+ H H22 1 0.46472048 0.14247498 0.87911949 1 0.09202 0.083955 -7e-05 1.070491 0.0
55
+ H H23 1 0.48670636 0.35769363 0.62041913 1 0.09163 0.084378 -0.000169 1.069738 0.0
56
+ H H24 1 0.53528402 0.85752543 0.12087837 1 0.092034 0.083952 -7e-05 1.070457 0.0
57
+ H H25 1 0.51329501 0.64230574 0.37958251 1 0.091613 0.084343 -0.000169 1.069752 0.0
58
+ H H26 1 0.57411746 0.40075348 0.14654277 1 0.117977 0.082135 -7e-05 0.992843 0.0
59
+ H H27 1 0.12024038 0.09910969 0.35363916 1 0.119068 0.082678 0.00216 0.990083 0.001
60
+ H H28 1 0.42588603 0.59924462 0.85345488 1 0.117985 0.08215 -7e-05 0.992813 0.0
61
+ H H29 1 0.87976604 0.90088604 0.64635558 1 0.119056 0.082647 0.002159 0.990179 0.001
62
+ H H30 1 0.79215785 0.21080200 0.18900113 1 0.099444 0.110379 -5.9e-05 1.005688 0.0
63
+ H H31 1 0.19205508 0.28841892 0.31029083 1 0.100162 0.111203 0.001098 1.005612 0.001
64
+ H H32 1 0.20784593 0.78919613 0.81099748 1 0.09944 0.110368 -5.9e-05 1.005729 0.0
65
+ H H33 1 0.80794595 0.71157923 0.68970804 1 0.100165 0.111215 0.001098 1.005636 0.001
66
+ H H34 1 0.97952693 0.24903005 0.19422014 1 0.107221 0.125512 -0.000245 1.005271 0.0
67
+ H H35 1 0.42301845 0.24954147 0.30479101 1 0.10774 0.125803 -0.000617 1.002924 -0.001
68
+ H H36 1 0.02047764 0.75096697 0.80577955 1 0.107239 0.125527 -0.000245 1.005268 0.0
69
+ H H37 1 0.57697866 0.75045675 0.69521056 1 0.107751 0.125832 -0.000617 1.002969 -0.001
70
+ H H38 1 0.99466496 0.17105076 0.08759869 1 0.106216 0.12232 -0.000652 0.996724 0.0
71
+ H H39 1 0.25436808 0.32862367 0.41126827 1 0.106729 0.122284 -0.00042 0.996927 0.0
72
+ H H40 1 0.00533752 0.82894963 0.91239872 1 0.106217 0.122328 -0.000652 0.996742 0.0
73
+ H H41 1 0.74562786 0.67138131 0.58872943 1 0.10674 0.122299 -0.00042 0.996913 0.0
74
+ C C42 1 0.54172104 0.84655189 0.92450385 1 0.074331 0.141769 -0.008438 4.038863 -0.006
75
+ C C43 1 0.31239230 0.65337875 0.57547445 1 0.072938 0.140768 -0.008904 4.038221 -0.007
76
+ C C44 1 0.45828380 0.15344974 0.07549677 1 0.074379 0.14179 -0.008438 4.03885 -0.006
77
+ C C45 1 0.68760625 0.34662172 0.42452564 1 0.072945 0.140732 -0.008904 4.03826 -0.007
78
+ C C46 1 0.64641028 0.69804105 0.96895178 1 0.091033 0.194895 0.00767 4.079387 0.007
79
+ C C47 1 0.31252805 0.80194615 0.53120581 1 0.090859 0.197113 0.006024 4.081781 0.004
80
+ C C48 1 0.35358911 0.30196179 0.03105118 1 0.091052 0.194914 0.007668 4.07935 0.007
81
+ C C49 1 0.68746583 0.19805670 0.46879770 1 0.090879 0.197146 0.006025 4.08176 0.004
82
+ C C50 1 0.55602624 0.61479873 0.04856803 1 -0.031937 -0.074716 -0.007998 4.095098 -0.006
83
+ C C51 1 0.21769357 0.88535297 0.45197571 1 -0.035691 -0.083339 -0.014178 4.101678 -0.012
84
+ C C52 1 0.44397687 0.38520062 0.95143310 1 -0.031939 -0.074697 -0.007997 4.095063 -0.006
85
+ C C53 1 0.78230549 0.11464635 0.54802451 1 -0.035677 -0.083318 -0.014179 4.101671 -0.012
86
+ C C54 1 0.36594067 0.67797273 0.08041838 1 -0.101219 -0.145666 0.000601 4.047884 0.001
87
+ C C55 1 0.12299629 0.82195972 0.41976591 1 -0.100282 -0.141875 0.005972 4.045224 0.004
88
+ C C56 1 0.63406180 0.32202766 0.91957903 1 -0.101224 -0.14571 0.000601 4.047825 0.001
89
+ C C57 1 0.87700822 0.17803839 0.58023196 1 -0.100229 -0.141806 0.005972 4.04517 0.004
90
+ C C58 1 0.26747241 0.82217410 0.03679207 1 -0.106368 -0.085072 -0.011789 4.068962 -0.008
91
+ C C59 1 0.12573190 0.67763376 0.46309714 1 -0.108149 -0.088408 -0.015171 4.071523 -0.011
92
+ C C60 1 0.73253355 0.17782626 0.96320433 1 -0.106414 -0.085094 -0.011788 4.068908 -0.008
93
+ C C61 1 0.87427307 0.32236202 0.53689906 1 -0.108155 -0.088439 -0.015171 4.071561 -0.011
94
+ C C62 1 0.35489798 0.90702681 0.95859326 1 -0.111512 -0.203558 0.000374 4.019423 0.001
95
+ C C63 1 0.22022120 0.59282077 0.54131781 1 -0.111502 -0.203258 0.007489 4.016649 0.005
96
+ C C64 1 0.64510775 0.09297472 0.04140398 1 -0.111528 -0.203558 0.000375 4.019464 0.001
97
+ C C65 1 0.77978207 0.40717851 0.45868068 1 -0.111509 -0.203233 0.00749 4.016679 0.005
98
+ C C66 1 0.54630181 0.07557934 0.81482814 1 -0.151103 -0.182711 0.000177 3.905529 0.0
99
+ C C67 1 0.43722793 0.42431019 0.68487537 1 -0.151576 -0.186173 -0.000228 3.906516 0.0
100
+ C C68 1 0.45370370 0.92442107 0.18516995 1 -0.151132 -0.182748 0.000177 3.905579 0.0
101
+ C C69 1 0.56277270 0.57568920 0.31512700 1 -0.151563 -0.186109 -0.000228 3.906446 0.0
102
+ C C70 1 0.65476926 0.46578093 0.09682143 1 0.0746 0.082839 0.001243 3.933331 0.002
103
+ C C71 1 0.21610512 0.03402329 0.40350920 1 0.077567 0.090867 0.023116 3.932655 0.014
104
+ C C72 1 0.34523284 0.53421842 0.90317948 1 0.074601 0.082837 0.001243 3.933324 0.002
105
+ C C73 1 0.78389568 0.96597602 0.59649051 1 0.0776 0.090921 0.023121 3.932724 0.014
106
+ C C74 1 0.90072050 0.24983180 0.14350522 1 -0.138569 -0.24817 0.003645 3.932557 0.003
107
+ C C75 1 0.29437162 0.24947380 0.35571265 1 -0.138084 -0.24467 -0.0021 3.930076 -0.002
108
+ C C76 1 0.09928430 0.75016634 0.85649362 1 -0.138576 -0.24817 0.003645 3.932693 0.003
109
+ C C77 1 0.70562396 0.75052556 0.64428857 1 -0.138102 -0.244745 -0.0021 3.930089 -0.002
110
+ C C78 1 0.08863976 0.30951728 0.82482953 1 0.317018 0.429379 -0.009353 4.260557 -0.008
111
+ C C79 1 0.22256735 0.18902481 0.67584767 1 0.32173 0.439856 -6.4e-05 4.262408 0.001
112
+ C C80 1 0.91134927 0.69047998 0.17517828 1 0.316959 0.429218 -0.009353 4.260641 -0.008
113
+ C C81 1 0.77741242 0.81098144 0.32415441 1 0.321815 0.439985 -6.3e-05 4.26246 0.001
114
+ N N82 1 0.82802787 0.40344743 0.08820113 1 -0.353649 -0.156217 -0.002994 3.534788 -0.011
115
+ N N83 1 0.31889335 0.09632295 0.41158423 1 -0.35332 -0.16731 0.009113 3.529078 0.013
116
+ N N84 1 0.17197547 0.59655076 0.91179917 1 -0.353639 -0.156228 -0.002994 3.53476 -0.011
117
+ N N85 1 0.68110150 0.90367643 0.58841773 1 -0.353352 -0.167337 0.00911 3.529022 0.013
118
+ N N86 1 0.09143996 0.24767355 0.75098227 1 -0.305148 -0.389834 -0.012909 3.582282 -0.012
119
+ N N87 1 0.90853201 0.75232278 0.24903332 1 -0.305116 -0.389744 -0.012907 3.582415 -0.012
120
+ N N88 1 0.06727312 0.36806946 0.89587300 1 -0.383782 -0.481891 -0.00712 3.358632 0.001
121
+ N N89 1 0.32944443 0.13311135 0.60354457 1 -0.385161 -0.494473 0.009131 3.340139 0.012
122
+ N N90 1 0.93271649 0.63193454 0.10413044 1 -0.383731 -0.481783 -0.007117 3.358748 0.001
123
+ N N91 1 0.67054457 0.86689277 0.39646320 1 -0.38527 -0.494637 0.00913 3.340133 0.012
124
+ O O92 1 0.82180990 0.64522769 0.93297425 1 -0.30224 -0.407407 0.003249 2.508512 -0.004
125
+ O O93 1 0.40086756 0.85388119 0.56670701 1 -0.306049 -0.420164 -0.062658 2.495031 -0.051
126
+ O O94 1 0.17819128 0.35477633 0.06703001 1 -0.302266 -0.407452 0.003249 2.508469 -0.004
127
+ O O95 1 0.59911731 0.14612858 0.43329801 1 -0.30615 -0.420233 -0.062656 2.495076 -0.051
128
+ O O96 1 0.64106322 0.91983875 0.85215254 1 -0.181756 -0.137768 -0.001256 2.612371 -0.002
129
+ O O97 1 0.41306267 0.58015243 0.64780366 1 -0.182105 -0.136482 -0.002898 2.610071 -0.003
130
+ O O98 1 0.35894387 0.08016172 0.14784770 1 -0.18177 -0.137767 -0.001256 2.612511 -0.002
131
+ O O99 1 0.58693516 0.41984806 0.35219717 1 -0.182092 -0.13646 -0.002897 2.610113 -0.003
qmof_database/relaxed_structures/qmof-9d25bea.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH12(C2O)12
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.02382938
5
+ _cell_length_b 28.93932444
6
+ _cell_length_c 28.94026547
7
+ _cell_angle_alpha 119.99644444
8
+ _cell_angle_beta 89.99864541
9
+ _cell_angle_gamma 89.99973385
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH12(C2O)12
12
+ _chemical_formula_sum 'Al2 H24 C48 O24'
13
+ _cell_volume 2918.61390602
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.99992444 0.50000283 0.49999822 1 2.507188 0 0.433294 1.601072 0 2.569653 0
35
+ Al Al1 1 0.00001538 0.16666818 0.83334918 1 2.506993 0 0.433267 1.601057 0 2.569594 0
36
+ H H2 1 0.20257679 0.17769864 0.69784747 1 0.149182 0 0.118775 0.148981 0 0.973219 0
37
+ H H3 1 0.79725696 0.30219077 0.82229842 1 0.150294 0 0.1188 0.148905 0 0.973432 0
38
+ H H4 1 0.79708679 0.36447288 0.51102348 1 0.150348 0 0.118693 0.148752 0 0.973477 0
39
+ H H5 1 0.20258880 0.48897425 0.63552193 1 0.148917 0 0.118742 0.148913 0 0.973275 0
40
+ H H6 1 0.20263423 0.02009232 0.82231070 1 0.118672 0 0.118762 0.14875 0 0.973115 0
41
+ H H7 1 0.79730900 0.02013287 0.69784355 1 0.119479 0 0.118835 0.148981 0 0.973782 0
42
+ H H8 1 0.79699996 0.64655473 0.63552904 1 0.118335 0 0.118725 0.14871 0 0.973291 0
43
+ H H9 1 0.20266557 0.64655546 0.51101124 1 0.1182 0 0.118789 0.148875 0 0.973257 0
44
+ H H10 1 0.20248512 0.30218384 0.97989656 1 0.120058 0 0.118754 0.148845 0 0.97261 0
45
+ H H11 1 0.79733108 0.17771059 0.97991301 1 0.118927 0 0.118763 0.148769 0 0.973605 0
46
+ H H12 1 0.79706238 0.48898494 0.35344197 1 0.118168 0 0.118789 0.148915 0 0.973401 0
47
+ H H13 1 0.20260592 0.36447364 0.35345783 1 0.118755 0 0.118796 0.148921 0 0.972923 0
48
+ H H14 1 0.78498918 0.37654786 0.75446055 1 0.596847 0 0.31589 0.344106 0 0.914516 0
49
+ H H15 1 0.21438124 0.24550548 0.62345946 1 0.595333 0 0.315889 0.347265 0 0.911193 0
50
+ H H16 1 0.21465217 0.42115549 0.70989480 1 0.595241 0 0.315932 0.347155 0 0.910996 0
51
+ H H17 1 0.78488783 0.29010168 0.57884169 1 0.596277 0 0.315832 0.344175 0 0.914544 0
52
+ H H18 1 0.78514752 0.87794731 0.62344172 1 0.591529 0 0.315719 0.344357 0 0.915501 0
53
+ H H19 1 0.21464323 0.87791052 0.75445667 1 0.601522 0 0.315951 0.344446 0 0.915308 0
54
+ H H20 1 0.21481778 0.78873536 0.57880457 1 0.599322 0 0.315823 0.344124 0 0.915112 0
55
+ H H21 1 0.78484396 0.78873931 0.70987911 1 0.590831 0 0.31576 0.343971 0 0.91493 0
56
+ H H22 1 0.78508645 0.24551276 0.12208524 1 0.563412 0 0.315773 0.344148 0 0.914575 0
57
+ H H23 1 0.21442878 0.37652984 0.12207557 1 0.590955 0 0.315901 0.347061 0 0.911551 0
58
+ H H24 1 0.21469655 0.29011018 0.21127930 1 0.591535 0 0.315928 0.347189 0 0.911385 0
59
+ H H25 1 0.78482284 0.42117313 0.21126812 1 0.563527 0 0.315758 0.344189 0 0.914775 0
60
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61
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62
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63
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64
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65
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67
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68
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70
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71
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72
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76
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77
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78
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79
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80
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81
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82
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86
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93
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94
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96
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100
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101
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103
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104
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118
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qmof_database/relaxed_structures/qmof-a08bc23.cif ADDED
@@ -0,0 +1,321 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LaH18C36Br6N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.63102668
5
+ _cell_length_b 13.67905323
6
+ _cell_length_c 33.96709050
7
+ _cell_angle_alpha 90.00023735
8
+ _cell_angle_beta 90.00017338
9
+ _cell_angle_gamma 96.31159819
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LaH18C36Br6N4O7
12
+ _chemical_formula_sum 'La4 H72 C144 Br24 N16 O28'
13
+ _cell_volume 3985.99231389
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
+ La La0 1 0.46360594 0.71066805 0.36978340 1 2.22132 0 1.395795 1.736664 0 2.54047 0
35
+ La La1 1 0.03639472 0.78933666 0.86978432 1 2.221464 0 1.395835 1.736658 0 2.540432 0
36
+ La La2 1 0.53639740 0.28933611 0.63021486 1 2.221315 0 1.395787 1.736654 0 2.540491 0
37
+ La La3 1 0.96360559 0.21066307 0.13021659 1 2.22121 0 1.39582 1.736641 0 2.540462 0
38
+ H H4 1 0.89038144 0.33315910 0.36597603 1 0.089052 0 0.101523 0.100433 0 1.001824 0
39
+ H H5 1 0.60962086 0.16683977 0.86597563 1 0.089149 0 0.10153 0.100406 0 1.001887 0
40
+ H H6 1 0.10961399 0.66683914 0.63402340 1 0.089066 0 0.101526 0.100414 0 1.001865 0
41
+ H H7 1 0.39038477 0.83315705 0.13402381 1 0.089024 0 0.101513 0.100424 0 1.001769 0
42
+ H H8 1 0.41092277 0.20973365 0.42816476 1 0.107647 0 0.105704 0.119973 0 1.005168 0
43
+ H H9 1 0.08908016 0.29026220 0.92816573 1 0.107756 0 0.105725 0.120031 0 1.005168 0
44
+ H H10 1 0.58907614 0.79026461 0.57183438 1 0.107677 0 0.105716 0.120003 0 1.005196 0
45
+ H H11 1 0.91092420 0.70973388 0.07183577 1 0.108112 0 0.105705 0.119997 0 1.005152 0
46
+ H H12 1 0.35761811 0.84707097 0.45204486 1 0.131966 0 0.116358 0.080903 0 1.033875 0
47
+ H H13 1 0.14238370 0.65293466 0.95204417 1 0.131832 0 0.116319 0.08086 0 1.033896 0
48
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49
+ H H15 1 0.85760674 0.34706135 0.04795498 1 0.131814 0 0.1163 0.080821 0 1.033946 0
50
+ H H16 1 0.14968152 0.66280620 0.33681486 1 0.657859 0 0.285652 0.370496 0 0.984052 0
51
+ H H17 1 0.35031658 0.83719225 0.83681463 1 0.657869 0 0.285691 0.37057 0 0.983936 0
52
+ H H18 1 0.85031623 0.33719205 0.66318664 1 0.658026 0 0.285681 0.370593 0 0.983914 0
53
+ H H19 1 0.64968478 0.16280676 0.16318805 1 0.657805 0 0.285671 0.370536 0 0.983955 0
54
+ H H20 1 0.10049555 0.75066511 0.36518031 1 0.659699 0 0.295601 0.404124 0 0.932215 0
55
+ H H21 1 0.39950191 0.74933439 0.86518056 1 0.659713 0 0.295595 0.404104 0 0.932264 0
56
+ H H22 1 0.89950164 0.24933682 0.63482031 1 0.659722 0 0.295567 0.40406 0 0.932313 0
57
+ H H23 1 0.60049933 0.25066388 0.13482035 1 0.659728 0 0.295563 0.404067 0 0.932294 0
58
+ H H24 1 0.12898435 0.58054642 0.40919396 1 0.117194 0 0.110608 0.079679 0 1.037243 0
59
+ H H25 1 0.37101160 0.91944768 0.90919388 1 0.11712 0 0.110603 0.079693 0 1.03721 0
60
+ H H26 1 0.87101352 0.41945257 0.59080578 1 0.117207 0 0.110602 0.079695 0 1.037274 0
61
+ H H27 1 0.62899067 0.08054986 0.09080614 1 0.117197 0 0.110608 0.079688 0 1.03721 0
62
+ H H28 1 0.16908951 0.28149156 0.44523743 1 0.107326 0 0.108719 0.113865 0 0.988253 0
63
+ H H29 1 0.33091018 0.21850446 0.94523817 1 0.106734 0 0.108754 0.113894 0 0.988172 0
64
+ H H30 1 0.83090512 0.71850888 0.55476230 1 0.106412 0 0.108742 0.113886 0 0.988187 0
65
+ H H31 1 0.66909546 0.78149236 0.05476274 1 0.106442 0 0.108746 0.113884 0 0.988181 0
66
+ H H32 1 0.82512216 0.63561344 0.34234398 1 0.096124 0 0.108718 0.070048 0 1.06282 0
67
+ H H33 1 0.67487158 0.86438142 0.84234719 1 0.096034 0 0.108752 0.070041 0 1.062835 0
68
+ H H34 1 0.17487199 0.36438405 0.65765458 1 0.096051 0 0.108743 0.070053 0 1.062803 0
69
+ H H35 1 0.32513301 0.13561613 0.15765460 1 0.096066 0 0.108755 0.07006 0 1.062764 0
70
+ H H36 1 0.67515804 0.22822679 0.39808488 1 0.085807 0 0.08767 0.090898 0 1.056797 0
71
+ H H37 1 0.82484691 0.27177172 0.89808482 1 0.085879 0 0.087676 0.090879 0 1.056827 0
72
+ H H38 1 0.32483879 0.77177293 0.60191367 1 0.085746 0 0.087663 0.090884 0 1.056783 0
73
+ H H39 1 0.17516001 0.72822584 0.10191520 1 0.085721 0 0.08768 0.090873 0 1.056761 0
74
+ H H40 1 0.52749757 0.77803247 0.27220521 1 0.111823 0 0.114981 0.080209 0 1.008966 0
75
+ H H41 1 0.97250184 0.72196679 0.77220341 1 0.112871 0 0.11496 0.080169 0 1.008983 0
76
+ H H42 1 0.47249903 0.22196578 0.72779511 1 0.112905 0 0.114964 0.080235 0 1.008934 0
77
+ H H43 1 0.02750255 0.27803664 0.22779426 1 0.11171 0 0.11492 0.08014 0 1.009042 0
78
+ H H44 1 0.99284645 0.49945966 0.33847930 1 0.142028 0 0.107325 0.124035 0 1.026469 0
79
+ H H45 1 0.50714944 0.00053740 0.83848002 1 0.14201 0 0.107312 0.124051 0 1.026508 0
80
+ H H46 1 0.00714631 0.50053636 0.66152013 1 0.141986 0 0.107309 0.124027 0 1.026483 0
81
+ H H47 1 0.49285748 0.99946016 0.16152030 1 0.141942 0 0.107302 0.123993 0 1.02648 0
82
+ H H48 1 0.01130339 0.42596222 0.44160928 1 0.112569 0 0.081461 0.077662 0 1.110949 0
83
+ H H49 1 0.48869613 0.07403302 0.94161078 1 0.112542 0 0.081446 0.077644 0 1.110963 0
84
+ H H50 1 0.98869100 0.57403675 0.55838869 1 0.112598 0 0.081428 0.077621 0 1.110991 0
85
+ H H51 1 0.51131067 0.92596381 0.05838866 1 0.112614 0 0.081445 0.077611 0 1.111013 0
86
+ H H52 1 0.47254481 0.89322096 0.21825218 1 0.067765 0 0.098981 0.102952 0 1.028845 0
87
+ H H53 1 0.02745129 0.60677394 0.71825161 1 0.067697 0 0.09897 0.102994 0 1.02882 0
88
+ H H54 1 0.52745003 0.10677360 0.78174785 1 0.067745 0 0.098978 0.102994 0 1.028761 0
89
+ H H55 1 0.97255322 0.39323022 0.28174576 1 0.067805 0 0.098992 0.102981 0 1.028773 0
90
+ H H56 1 0.31918121 0.03383485 0.23369017 1 0.086698 0 0.102644 0.106574 0 1.012372 0
91
+ H H57 1 0.18081486 0.46616173 0.73369062 1 0.086656 0 0.102646 0.106568 0 1.012479 0
92
+ H H58 1 0.68081758 0.96616267 0.76630986 1 0.086712 0 0.102625 0.106549 0 1.012363 0
93
+ H H59 1 0.81917814 0.53383576 0.26630823 1 0.086685 0 0.102624 0.106578 0 1.012366 0
94
+ H H60 1 0.12495163 0.10236318 0.42423458 1 0.06518 0 0.107098 0.09989 0 0.998302 0
95
+ H H61 1 0.37504304 0.39763919 0.92423507 1 0.064779 0 0.107112 0.099929 0 0.998298 0
96
+ H H62 1 0.87504996 0.89763729 0.57576456 1 0.065181 0 0.107078 0.099876 0 0.998294 0
97
+ H H63 1 0.62495252 0.60235978 0.07576143 1 0.065123 0 0.107092 0.099965 0 0.998118 0
98
+ H H64 1 0.12096444 0.15566834 0.35408172 1 0.054708 0 0.096217 0.096956 0 1.014216 0
99
+ H H65 1 0.37903749 0.34433402 0.85408212 1 0.054691 0 0.096246 0.09699 0 1.014206 0
100
+ H H66 1 0.87904399 0.84433144 0.64591889 1 0.054605 0 0.096264 0.097014 0 1.014136 0
101
+ H H67 1 0.62096038 0.65566496 0.14591614 1 0.054608 0 0.096266 0.097018 0 1.014163 0
102
+ H H68 1 0.21168463 0.98583294 0.47466976 1 0.096621 0 0.11522 0.12316 0 0.97255 0
103
+ H H69 1 0.28831657 0.51417441 0.97466924 1 0.096653 0 0.115209 0.123084 0 0.972653 0
104
+ H H70 1 0.78831836 0.01416901 0.52533056 1 0.09664 0 0.115195 0.123078 0 0.972665 0
105
+ H H71 1 0.71167607 0.48582088 0.02532843 1 0.09655 0 0.11529 0.123222 0 0.972483 0
106
+ H H72 1 0.19041952 0.13000921 0.28422500 1 0.09565 0 0.096781 0.099311 0 1.02266 0
107
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272
+ Br Br238 1 0.26196057 0.80821173 0.70510974 1 -0.023007 0 0.06319 -0.02493 0 1.680527 0
273
+ Br Br239 1 0.23803315 0.69178376 0.20511067 1 -0.022974 0 0.063226 -0.02486 0 1.680548 0
274
+ Br Br240 1 0.86747404 0.87599661 0.19509313 1 -0.032112 0 0.066222 -0.007174 0 1.625624 0
275
+ Br Br241 1 0.63250666 0.62400022 0.69509562 1 -0.032338 0 0.066167 -0.007227 0 1.625603 0
276
+ Br Br242 1 0.13250189 0.12399565 0.80490689 1 -0.032236 0 0.066173 -0.007227 0 1.625692 0
277
+ Br Br243 1 0.36754785 0.37601229 0.30490735 1 -0.032239 0 0.066133 -0.007319 0 1.625675 0
278
+ N N244 1 0.63919980 0.55333056 0.36856186 1 -1.220112 0 -0.353833 -0.33067 0 3.458144 0
279
+ N N245 1 0.86079711 0.94666755 0.86856388 1 -1.220132 0 -0.353757 -0.330546 0 3.458402 0
280
+ N N246 1 0.36079344 0.44666840 0.63143640 1 -1.219125 0 -0.353777 -0.330632 0 3.458293 0
281
+ N N247 1 0.13920865 0.05333000 0.13143673 1 -1.219728 0 -0.353762 -0.330495 0 3.458423 0
282
+ N N248 1 0.33864331 0.52919037 0.39708168 1 -1.235303 0 -0.356665 -0.324343 0 3.440829 0
283
+ N N249 1 0.16135631 0.97080582 0.89708183 1 -1.235353 0 -0.356683 -0.3243 0 3.440903 0
284
+ N N250 1 0.66135340 0.47080861 0.60291834 1 -1.235344 0 -0.356675 -0.324335 0 3.441019 0
285
+ N N251 1 0.83865084 0.02919321 0.10291732 1 -1.235408 0 -0.356748 -0.324418 0 3.440874 0
286
+ N N252 1 0.35308014 0.88404698 0.39335426 1 -1.222066 0 -0.350694 -0.326195 0 3.43704 0
287
+ N N253 1 0.14692433 0.61595801 0.89335321 1 -1.222024 0 -0.350715 -0.326222 0 3.437234 0
288
+ N N254 1 0.64692609 0.11595352 0.60664695 1 -1.22215 0 -0.350692 -0.326231 0 3.436854 0
289
+ N N255 1 0.85306531 0.38404020 0.10664652 1 -1.22211 0 -0.350748 -0.326321 0 3.437311 0
290
+ N N256 1 0.42509747 0.85385686 0.31577005 1 -1.235886 0 -0.362072 -0.334355 0 3.464245 0
291
+ N N257 1 0.07489849 0.64614428 0.81576900 1 -1.235413 0 -0.362072 -0.334384 0 3.464017 0
292
+ N N258 1 0.57490760 0.14614364 0.68423027 1 -1.23589 0 -0.362039 -0.334334 0 3.464151 0
293
+ N N259 1 0.92509230 0.35385393 0.18422985 1 -1.235879 0 -0.362092 -0.334395 0 3.464013 0
294
+ O O260 1 0.61834810 0.76832087 0.49607840 1 -1.139199 0 -0.31511 -0.522637 0 2.075704 0
295
+ O O261 1 0.88163030 0.73168224 0.99608185 1 -1.13858 0 -0.315338 -0.523013 0 2.074466 0
296
+ O O262 1 0.38166609 0.23170025 0.50391692 1 -1.139115 0 -0.315 -0.522638 0 2.076009 0
297
+ O O263 1 0.11835970 0.26831817 0.00392024 1 -1.138849 0 -0.315203 -0.522777 0 2.075163 0
298
+ O O264 1 0.97863013 0.83661085 0.36909981 1 -1.163651 0 -0.298817 -0.526227 0 2.19397 0
299
+ O O265 1 0.52136667 0.66338654 0.86910375 1 -1.1637 0 -0.298782 -0.526278 0 2.193771 0
300
+ O O266 1 0.02137717 0.16339627 0.63090110 1 -1.163513 0 -0.298823 -0.526255 0 2.193858 0
301
+ O O267 1 0.47862725 0.33660949 0.13089746 1 -1.163516 0 -0.298798 -0.52624 0 2.193483 0
302
+ O O268 1 0.51108125 0.71902738 0.43756138 1 -1.210909 0 -0.437117 -0.648808 0 2.346459 0
303
+ O O269 1 0.98890370 0.78099202 0.93756117 1 -1.211052 0 -0.436927 -0.648485 0 2.347141 0
304
+ O O270 1 0.48891516 0.28098409 0.56243717 1 -1.210703 0 -0.437166 -0.648837 0 2.346301 0
305
+ O O271 1 0.01108923 0.21901944 0.06243915 1 -1.210927 0 -0.43703 -0.648663 0 2.346656 0
306
+ O O272 1 0.72379613 0.78354826 0.35998084 1 -1.206829 0 -0.412688 -0.625509 0 2.333167 0
307
+ O O273 1 0.77620179 0.71644241 0.85998830 1 -1.207347 0 -0.412604 -0.625455 0 2.333268 0
308
+ O O274 1 0.27621218 0.21645078 0.64002037 1 -1.206943 0 -0.412633 -0.625433 0 2.333158 0
309
+ O O275 1 0.22379755 0.28354409 0.14001909 1 -1.206714 0 -0.412665 -0.625407 0 2.333181 0
310
+ O O276 1 0.91265029 0.12509097 0.19622009 1 -1.194515 0 -0.374887 -0.607402 0 2.24613 0
311
+ O O277 1 0.58735457 0.37491484 0.69621943 1 -1.194414 0 -0.374824 -0.607388 0 2.246104 0
312
+ O O278 1 0.08734955 0.87490582 0.80378141 1 -1.194605 0 -0.37493 -0.60747 0 2.246121 0
313
+ O O279 1 0.41263953 0.62509662 0.30378001 1 -1.194415 0 -0.37486 -0.607392 0 2.246205 0
314
+ O O280 1 0.17404732 0.69990888 0.36209554 1 -1.323716 0 -0.643994 -0.815545 0 2.100544 0
315
+ O O281 1 0.32595613 0.80009208 0.86209641 1 -1.323748 0 -0.644017 -0.815559 0 2.100462 0
316
+ O O282 1 0.82594951 0.30009083 0.63790566 1 -1.323917 0 -0.643986 -0.815539 0 2.100503 0
317
+ O O283 1 0.67404998 0.19990768 0.13790538 1 -1.323696 0 -0.643964 -0.815476 0 2.100521 0
318
+ O O284 1 0.65102356 0.09250282 0.20293499 1 -1.178617 0 -0.303371 -0.53473 0 2.232107 0
319
+ O O285 1 0.84898394 0.40750455 0.70293488 1 -1.178474 0 -0.303391 -0.534817 0 2.232142 0
320
+ O O286 1 0.34897562 0.90750426 0.79706769 1 -1.178593 0 -0.303374 -0.534792 0 2.232128 0
321
+ O O287 1 0.15101379 0.59248635 0.29706839 1 -1.178547 0 -0.303494 -0.53486 0 2.232166 0