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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-00892f2.cif +119 -0
  2. qmof_database/relaxed_structures/qmof-03af876.cif +141 -0
  3. qmof_database/relaxed_structures/qmof-07f47c8.cif +139 -0
  4. qmof_database/relaxed_structures/qmof-0fb4c2f.cif +139 -0
  5. qmof_database/relaxed_structures/qmof-17a47b2.cif +197 -0
  6. qmof_database/relaxed_structures/qmof-18c41a2.cif +273 -0
  7. qmof_database/relaxed_structures/qmof-1d3530d.cif +99 -0
  8. qmof_database/relaxed_structures/qmof-1d7e777.cif +154 -0
  9. qmof_database/relaxed_structures/qmof-1eaffd2.cif +172 -0
  10. qmof_database/relaxed_structures/qmof-297ee2d.cif +117 -0
  11. qmof_database/relaxed_structures/qmof-2c4892a.cif +89 -0
  12. qmof_database/relaxed_structures/qmof-3480067.cif +151 -0
  13. qmof_database/relaxed_structures/qmof-3825fe9.cif +105 -0
  14. qmof_database/relaxed_structures/qmof-3afdaa9.cif +195 -0
  15. qmof_database/relaxed_structures/qmof-3b7ce0b.cif +139 -0
  16. qmof_database/relaxed_structures/qmof-3c2f047.cif +513 -0
  17. qmof_database/relaxed_structures/qmof-3d2f792.cif +213 -0
  18. qmof_database/relaxed_structures/qmof-3df4536.cif +83 -0
  19. qmof_database/relaxed_structures/qmof-3ffecec.cif +97 -0
  20. qmof_database/relaxed_structures/qmof-40250e9.cif +121 -0
  21. qmof_database/relaxed_structures/qmof-434aece.cif +196 -0
  22. qmof_database/relaxed_structures/qmof-43ea48b.cif +97 -0
  23. qmof_database/relaxed_structures/qmof-44d6faf.cif +180 -0
  24. qmof_database/relaxed_structures/qmof-4628b51.cif +185 -0
  25. qmof_database/relaxed_structures/qmof-49f5ae1.cif +81 -0
  26. qmof_database/relaxed_structures/qmof-4b067b3.cif +95 -0
  27. qmof_database/relaxed_structures/qmof-5264930.cif +469 -0
  28. qmof_database/relaxed_structures/qmof-52d48cb.cif +93 -0
  29. qmof_database/relaxed_structures/qmof-5db7a83.cif +123 -0
  30. qmof_database/relaxed_structures/qmof-602a53e.cif +113 -0
  31. qmof_database/relaxed_structures/qmof-61db27b.cif +159 -0
  32. qmof_database/relaxed_structures/qmof-6262763.cif +85 -0
  33. qmof_database/relaxed_structures/qmof-664e406.cif +155 -0
  34. qmof_database/relaxed_structures/qmof-68146ae.cif +121 -0
  35. qmof_database/relaxed_structures/qmof-71464d9.cif +283 -0
  36. qmof_database/relaxed_structures/qmof-77b56e0.cif +101 -0
  37. qmof_database/relaxed_structures/qmof-810ee9a.cif +273 -0
  38. qmof_database/relaxed_structures/qmof-820eea9.cif +297 -0
  39. qmof_database/relaxed_structures/qmof-8410026.cif +171 -0
  40. qmof_database/relaxed_structures/qmof-8676659.cif +163 -0
  41. qmof_database/relaxed_structures/qmof-89b2572.cif +149 -0
  42. qmof_database/relaxed_structures/qmof-987c95e.cif +117 -0
  43. qmof_database/relaxed_structures/qmof-9d51105.cif +105 -0
  44. qmof_database/relaxed_structures/qmof-a01cb8a.cif +129 -0
  45. qmof_database/relaxed_structures/qmof-a23b78e.cif +105 -0
  46. qmof_database/relaxed_structures/qmof-a27d77a.cif +191 -0
  47. qmof_database/relaxed_structures/qmof-a2d95c3.cif +153 -0
  48. qmof_database/relaxed_structures/qmof-a3576ea.cif +133 -0
  49. qmof_database/relaxed_structures/qmof-a4ff7f7.cif +123 -0
  50. qmof_database/relaxed_structures/qmof-a7c79f1.cif +211 -0
qmof_database/relaxed_structures/qmof-00892f2.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C13(N3O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.99521911
5
+ _cell_length_b 8.33097360
6
+ _cell_length_c 11.59157424
7
+ _cell_angle_alpha 90.92649652
8
+ _cell_angle_beta 103.87991276
9
+ _cell_angle_gamma 100.43866895
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C13(N3O2)2
12
+ _chemical_formula_sum 'Cd2 H24 C26 N12 O8'
13
+ _cell_volume 735.70178690
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 0.10523765 0.15103905 0.15685269 1 0 1.117436 0 1.696707 0 0 0.930069 0 2.14937 0 0 0.988037 0 2.096439 0 0 0.764864 0.888796 0 2.185707 0
49
+ Cd Cd1 1 0.89476285 0.84896184 0.84314745 1 0 1.117448 0 1.696721 0 0 0.930074 0 2.149393 0 0 0.988025 0 2.096494 0 0 0.764843 0.888796 0 2.185728 0
50
+ H H2 1 0.08219166 0.76992866 0.52971906 1 0 0.301492 0 0.92335 0 0 0.269407 0 1.01226 0 0 0.27827 0 1.004726 0 0 0.31192 0.263069 0 1.017788 0
51
+ H H3 1 0.91780730 0.23007102 0.47028082 1 0 0.301463 0 0.923382 0 0 0.269377 0 1.01229 0 0 0.278239 0 1.004754 0 0 0.311916 0.263036 0 1.017826 0
52
+ H H4 1 0.06507076 0.59023889 0.13366996 1 0 0.150165 0 0.897036 0 0 0.158241 0 0.956421 0 0 0.16119 0 0.952218 0 0 0.16089 0.155785 0 0.959168 0
53
+ H H5 1 0.93493052 0.40975956 0.86633116 1 0 0.150166 0 0.897027 0 0 0.158242 0 0.956418 0 0 0.16119 0 0.952216 0 0 0.160891 0.155788 0 0.959166 0
54
+ H H6 1 0.79294785 0.78131661 0.30621440 1 0 0.115644 0 0.946379 0 0 0.123976 0 1.014113 0 0 0.125596 0 1.013527 0 0 0.125008 0.122834 0 1.013858 0
55
+ H H7 1 0.20705291 0.21868550 0.69378494 1 0 0.115661 0 0.946382 0 0 0.123997 0 1.014101 0 0 0.125617 0 1.013513 0 0 0.12501 0.122853 0 1.013849 0
56
+ H H8 1 0.90427969 0.82646019 0.19147599 1 0 0.142316 0 0.91822 0 0 0.15242 0 0.980676 0 0 0.154669 0 0.978078 0 0 0.134255 0.150716 0 0.981991 0
57
+ H H9 1 0.09572184 0.17353947 0.80852345 1 0 0.142296 0 0.918256 0 0 0.152411 0 0.98069 0 0 0.154654 0 0.978099 0 0 0.134236 0.150721 0 0.981989 0
58
+ H H10 1 0.37627633 0.93240046 0.71314100 1 0 0.12614 0 0.955025 0 0 0.133761 0 1.01693 0 0 0.137755 0 1.013679 0 0 0.108927 0.130793 0 1.019516 0
59
+ H H11 1 0.62372340 0.06759676 0.28685812 1 0 0.126112 0 0.954977 0 0 0.133723 0 1.016903 0 0 0.137705 0 1.013667 0 0 0.108932 0.130758 0 1.019487 0
60
+ H H12 1 0.60519314 0.18839123 0.75011191 1 0 0.085792 0 0.973097 0 0 0.094006 0 1.041988 0 0 0.09628 0 1.04153 0 0 0.094208 0.092287 0 1.042517 0
61
+ H H13 1 0.39480557 0.81160723 0.24988964 1 0 0.085791 0 0.973093 0 0 0.094 0 1.041994 0 0 0.096273 0 1.041536 0 0 0.09421 0.092284 0 1.042518 0
62
+ H H14 1 0.61600174 0.38854933 0.59456759 1 0 0.083838 0 0.962163 0 0 0.094751 0 1.023631 0 0 0.096966 0 1.023709 0 0 0.093454 0.093174 0 1.023643 0
63
+ H H15 1 0.38399723 0.61145037 0.40543488 1 0 0.083816 0 0.962091 0 0 0.094745 0 1.023546 0 0 0.096959 0 1.023626 0 0 0.093447 0.09317 0 1.023555 0
64
+ H H16 1 0.41157295 0.33092371 0.39222630 1 0 0.117633 0 0.96751 0 0 0.12571 0 1.031408 0 0 0.129231 0 1.028992 0 0 0.104 0.123131 0 1.033297 0
65
+ H H17 1 0.58842757 0.66907720 0.60777644 1 0 0.11764 0 0.967524 0 0 0.125725 0 1.031414 0 0 0.129246 0 1.028997 0 0 0.104003 0.123146 0 1.033303 0
66
+ H H18 1 0.47710908 0.04993760 0.12289374 1 0 0.109758 0 0.970534 0 0 0.122505 0 1.033802 0 0 0.124974 0 1.032916 0 0 0.101175 0.120774 0 1.034489 0
67
+ H H19 1 0.52289067 0.95006575 0.87710803 1 0 0.109821 0 0.970546 0 0 0.122491 0 1.033871 0 0 0.124959 0 1.032985 0 0 0.101157 0.120761 0 1.034554 0
68
+ H H20 1 0.48602754 0.85095170 0.07609196 1 0 0.097986 0 0.928187 0 0 0.117868 0 0.982885 0 0 0.119018 0 0.983468 0 0 0.100518 0.117061 0 0.982549 0
69
+ H H21 1 0.51397349 0.14905165 0.92391002 1 0 0.097986 0 0.928219 0 0 0.117865 0 0.982888 0 0 0.119015 0 0.983468 0 0 0.100517 0.117058 0 0.982559 0
70
+ H H22 1 0.55312238 0.58759950 0.12525938 1 0 0.094349 0 0.927285 0 0 0.112286 0 0.985834 0 0 0.11409 0 0.985506 0 0 0.099019 0.111035 0 0.986098 0
71
+ H H23 1 0.44687529 0.41240018 0.87473856 1 0 0.094372 0 0.927326 0 0 0.112306 0 0.985879 0 0 0.114112 0 0.98555 0 0 0.099024 0.111049 0 0.98615 0
72
+ H H24 1 0.63715173 0.42057574 0.08568807 1 0 0.104439 0 0.926824 0 0 0.118958 0 0.986097 0 0 0.121247 0 0.985423 0 0 0.098602 0.117316 0 0.986679 0
73
+ H H25 1 0.36284646 0.57942638 0.91430998 1 0 0.104422 0 0.926814 0 0 0.118956 0 0.986084 0 0 0.121245 0 0.98541 0 0 0.098593 0.117314 0 0.986661 0
74
+ C C26 1 0.02396102 0.53948512 0.21030413 1 0 0.167166 0 3.589172 0 0 0.088869 0 3.858212 0 0 0.112095 0 3.872711 0 0 0.189634 0.080892 0 3.850819 0
75
+ C C27 1 0.97603922 0.46051455 0.78969596 1 0 0.167162 0 3.589208 0 0 0.088846 0 3.858263 0 0 0.112065 0 3.872756 0 0 0.189617 0.080868 0 3.850869 0
76
+ C C28 1 0.91815872 0.78485705 0.28185972 1 0 -0.121012 0 3.62372 0 0 -0.19115 0 3.860533 0 0 -0.179493 0 3.86984 0 0 -0.029082 -0.192026 0 3.856356 0
77
+ C C29 1 0.08184281 0.21514261 0.71813885 1 0 -0.121039 0 3.623781 0 0 -0.191137 0 3.8605 0 0 -0.179481 0 3.869795 0 0 -0.029032 -0.192023 0 3.856322 0
78
+ C C30 1 0.06489159 0.89659419 0.36741331 1 0 0.38947 0 3.69259 0 0 0.354316 0 3.976634 0 0 0.373135 0 3.986674 0 0 0.233374 0.342348 0 3.967507 0
79
+ C C31 1 0.93511046 0.10340791 0.63258624 1 0 0.389485 0 3.692573 0 0 0.354298 0 3.976658 0 0 0.373116 0 3.986695 0 0 0.23334 0.342329 0 3.967533 0
80
+ C C32 1 0.26564365 0.99349496 0.53323554 1 0 0.153912 0 3.788256 0 0 0.148156 0 4.026198 0 0 0.151718 0 4.049727 0 0 0.092893 0.145658 0 4.010533 0
81
+ C C33 1 0.73435916 0.00650468 0.46676411 1 0 0.153941 0 3.788222 0 0 0.148181 0 4.02619 0 0 0.151738 0 4.049708 0 0 0.09292 0.145682 0 4.010526 0
82
+ C C34 1 0.38270116 0.02042336 0.64529970 1 0 -0.144681 0 3.721518 0 0 -0.16027 0 3.969315 0 0 -0.163316 0 3.98873 0 0 -0.091701 -0.158184 0 3.956425 0
83
+ C C35 1 0.61729857 0.97957386 0.35470028 1 0 -0.144692 0 3.721374 0 0 -0.160273 0 3.969181 0 0 -0.163307 0 3.988599 0 0 -0.091741 -0.158189 0 3.956298 0
84
+ C C36 1 0.50796232 0.16479242 0.66483465 1 0 -0.080069 0 3.779678 0 0 -0.099744 0 4.042906 0 0 -0.102195 0 4.066231 0 0 -0.101518 -0.098049 0 4.027219 0
85
+ C C37 1 0.49203896 0.83520602 0.33516646 1 0 -0.080107 0 3.77969 0 0 -0.099775 0 4.04291 0 0 -0.102227 0 4.066234 0 0 -0.101532 -0.098086 0 4.027228 0
86
+ C C38 1 0.51537677 0.27750421 0.57572572 1 0 -0.081459 0 3.789328 0 0 -0.100143 0 4.049981 0 0 -0.102696 0 4.073089 0 0 -0.105419 -0.098366 0 4.034306 0
87
+ C C39 1 0.48462348 0.72249547 0.42427524 1 0 -0.081377 0 3.789142 0 0 -0.100061 0 4.049791 0 0 -0.102613 0 4.072899 0 0 -0.105401 -0.098291 0 4.034122 0
88
+ C C40 1 0.40045238 0.24881528 0.46322750 1 0 -0.134101 0 3.725357 0 0 -0.15482 0 3.977087 0 0 -0.157202 0 3.996859 0 0 -0.093046 -0.153111 0 3.963719 0
89
+ C C41 1 0.59955070 0.75118560 0.53677393 1 0 -0.134173 0 3.725303 0 0 -0.154896 0 3.977065 0 0 -0.157284 0 3.99683 0 0 -0.093068 -0.153188 0 3.963698 0
90
+ C C42 1 0.27488901 0.10378397 0.44224449 1 0 0.146272 0 3.82414 0 0 0.144558 0 4.06912 0 0 0.147496 0 4.094275 0 0 0.084609 0.142471 0 4.052302 0
91
+ C C43 1 0.72511252 0.89621568 0.55775495 1 0 0.146387 0 3.824097 0 0 0.144636 0 4.069133 0 0 0.147592 0 4.094263 0 0 0.084651 0.142551 0 4.052309 0
92
+ C C44 1 0.25112473 0.93108884 0.99427195 1 0 0.693925 0 3.850624 0 0 0.646972 0 4.145677 0 0 0.680773 0 4.139356 0 0 0.198851 0.62393 0 4.149208 0
93
+ C C45 1 0.74887476 0.06891329 0.00572976 1 0 0.693966 0 3.850591 0 0 0.646971 0 4.145662 0 0 0.680769 0 4.139344 0 0 0.198832 0.623925 0 4.149197 0
94
+ C C46 1 0.44801024 0.96605501 0.04390860 1 0 -0.243338 0 3.699128 0 0 -0.2823 0 3.945811 0 0 -0.287631 0 3.954354 0 0 -0.17164 -0.278657 0 3.940024 0
95
+ C C47 1 0.55198950 0.03394834 0.95609231 1 0 -0.243498 0 3.699253 0 0 -0.282328 0 3.945891 0 0 -0.287653 0 3.954427 0 0 -0.171628 -0.278685 0 3.940103 0
96
+ C C48 1 0.37095806 0.36314588 0.09738571 1 0 0.672567 0 3.879904 0 0 0.631395 0 4.169763 0 0 0.663953 0 4.16644 0 0 0.187418 0.609314 0 4.171057 0
97
+ C C49 1 0.62904090 0.63685379 0.90261245 1 0 0.672588 0 3.87957 0 0 0.631398 0 4.169477 0 0 0.663958 0 4.166151 0 0 0.187395 0.609325 0 4.170762 0
98
+ C C50 1 0.52046992 0.47711024 0.06442751 1 0 -0.228957 0 3.703724 0 0 -0.268814 0 3.957136 0 0 -0.273764 0 3.965208 0 0 -0.168387 -0.265379 0 3.951422 0
99
+ C C51 1 0.47952903 0.52288944 0.93557151 1 0 -0.228962 0 3.703668 0 0 -0.268844 0 3.95711 0 0 -0.273795 0 3.965182 0 0 -0.168363 -0.265403 0 3.95139 0
100
+ N N52 1 0.03250689 0.39206296 0.25030243 1 0 -0.265287 0 3.073417 0 0 -0.217659 0 3.377782 0 0 -0.233769 0 3.387623 0 0 -0.207216 -0.206583 0 3.368277 0
101
+ N N53 1 0.96749464 0.60793670 0.74969701 1 0 -0.265313 0 3.073491 0 0 -0.217678 0 3.37786 0 0 -0.233787 0 3.387701 0 0 -0.207218 -0.206598 0 3.368346 0
102
+ N N54 1 0.96068801 0.38255307 0.34581935 1 0 -0.04589 0 2.979215 0 0 -0.035659 0 3.285317 0 0 -0.033718 0 3.290967 0 0 -0.058774 -0.036427 0 3.279061 0
103
+ N N55 1 0.03931121 0.61744783 0.65418144 1 0 -0.045873 0 2.979205 0 0 -0.03565 0 3.285316 0 0 -0.033711 0 3.290967 0 0 -0.058773 -0.03642 0 3.279053 0
104
+ N N56 1 0.90981414 0.51761949 0.36506997 1 0 -0.087676 0 2.841353 0 0 -0.109654 0 3.122957 0 0 -0.097047 0 3.137193 0 0 -0.064593 -0.111005 0 3.117202 0
105
+ N N57 1 0.09018611 0.48238019 0.63493099 1 0 -0.087664 0 2.841334 0 0 -0.109645 0 3.122935 0 0 -0.097047 0 3.137168 0 0 -0.064581 -0.110991 0 3.117179 0
106
+ N N58 1 0.94874351 0.61759042 0.28078761 1 0 0.048786 0 3.539505 0 0 0.165413 0 3.732143 0 0 0.12291 0 3.793199 0 0 -0.110548 0.171966 0 3.718287 0
107
+ N N59 1 0.05125673 0.38240925 0.71921248 1 0 0.048785 0 3.539502 0 0 0.165424 0 3.732117 0 0 0.122945 0 3.793146 0 0 -0.110558 0.171971 0 3.718272 0
108
+ N N60 1 0.12943803 0.86513683 0.48313095 1 0 -0.380615 0 3.367965 0 0 -0.322938 0 3.607811 0 0 -0.341223 0 3.619443 0 0 -0.372525 -0.310516 0 3.599598 0
109
+ N N61 1 0.87056350 0.13486282 0.51686762 1 0 -0.380561 0 3.367974 0 0 -0.322864 0 3.607815 0 0 -0.341167 0 3.6195 0 0 -0.37251 -0.310442 0 3.599609 0
110
+ N N62 1 0.14876951 0.03798830 0.33967811 1 0 -0.471047 0 3.133206 0 0 -0.408235 0 3.41408 0 0 -0.43118 0 3.428311 0 0 -0.346635 -0.392688 0 3.404176 0
111
+ N N63 1 0.85123202 0.96201136 0.66032220 1 0 -0.471113 0 3.133202 0 0 -0.408285 0 3.414105 0 0 -0.431233 0 3.428327 0 0 -0.346635 -0.392734 0 3.404193 0
112
+ O O64 1 0.15298498 0.90649413 0.06721208 1 0 -0.691815 0 1.971163 0 0 -0.63035 0 2.229902 0 0 -0.657399 0 2.216456 0 0 -0.352506 -0.611305 0 2.238548 0
113
+ O O65 1 0.84701450 0.09350800 0.93278877 1 0 -0.691874 0 1.971167 0 0 -0.63037 0 2.229869 0 0 -0.657418 0 2.216425 0 0 -0.352505 -0.611323 0 2.23852 0
114
+ O O66 1 0.19101594 0.92597493 0.88166363 1 0 -0.629939 0 1.993278 0 0 -0.559946 0 2.239383 0 0 -0.589872 0 2.231211 0 0 -0.326503 -0.539096 0 2.244353 0
115
+ O O67 1 0.80898328 0.07402597 0.11833631 1 0 -0.629892 0 1.99326 0 0 -0.559895 0 2.239393 0 0 -0.589821 0 2.231222 0 0 -0.326484 -0.539042 0 2.244364 0
116
+ O O68 1 0.21564666 0.34522401 0.02999424 1 0 -0.665133 0 1.914527 0 0 -0.602616 0 2.15001 0 0 -0.631517 0 2.141626 0 0 -0.346117 -0.582324 0 2.15497 0
117
+ O O69 1 0.78435332 0.65477443 0.97000494 1 0 -0.665191 0 1.914408 0 0 -0.602648 0 2.149884 0 0 -0.631546 0 2.141494 0 0 -0.346137 -0.582363 0 2.154842 0
118
+ O O70 1 0.40579515 0.28800166 0.19256873 1 0 -0.648016 0 1.946154 0 0 -0.589319 0 2.18287 0 0 -0.61735 0 2.174201 0 0 -0.337387 -0.569608 0 2.188033 0
119
+ O O71 1 0.59420433 0.71200046 0.80742953 1 0 -0.648029 0 1.946033 0 0 -0.589336 0 2.182774 0 0 -0.617366 0 2.174106 0 0 -0.337393 -0.569633 0 2.187938 0
qmof_database/relaxed_structures/qmof-03af876.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NdH21C17NO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.30028005
5
+ _cell_length_b 10.39786522
6
+ _cell_length_c 11.78607987
7
+ _cell_angle_alpha 108.45413207
8
+ _cell_angle_beta 107.02139046
9
+ _cell_angle_gamma 97.25445038
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NdH21C17NO7
12
+ _chemical_formula_sum 'Nd2 H42 C34 N2 O14'
13
+ _cell_volume 895.34472513
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
+ Nd Nd0 1 0.58445620 0.92435800 0.84555063 1 0 2.203822 0 1.661237 0 0 2.021511 0 2.147594 0 0 2.069114 0 2.09967 0 0 1.477562 1.984454 0 2.185916 0
49
+ Nd Nd1 1 0.41554209 0.07564350 0.15444993 1 0 2.203835 0 1.6612 0 0 2.021567 0 2.147549 0 0 2.069134 0 2.099674 0 0 1.477612 1.984504 0 2.185875 0
50
+ H H2 1 0.96924073 0.60780737 0.91766933 1 0 0.119634 0 0.957904 0 0 0.131351 0 1.015882 0 0 0.135239 0 1.015012 0 0 0.104699 0.128653 0 1.016667 0
51
+ H H3 1 0.03075543 0.39219520 0.08233619 1 0 0.119633 0 0.957782 0 0 0.131333 0 1.015795 0 0 0.135212 0 1.014921 0 0 0.104693 0.128636 0 1.016582 0
52
+ H H4 1 0.62144057 0.43080877 0.70702214 1 0 0.079247 0 0.934985 0 0 0.094376 0 0.990194 0 0 0.096555 0 0.98871 0 0 0.107971 0.092705 0 0.991414 0
53
+ H H5 1 0.37856377 0.56920009 0.29298760 1 0 0.079142 0 0.934959 0 0 0.094363 0 0.990087 0 0 0.096543 0 0.9886 0 0 0.107955 0.092692 0 0.991307 0
54
+ H H6 1 0.95332042 0.34746139 0.83968523 1 0 0.104901 0 0.959062 0 0 0.126657 0 1.01943 0 0 0.127661 0 1.020524 0 0 0.089951 0.125894 0 1.018703 0
55
+ H H7 1 0.04668171 0.65254015 0.16031950 1 0 0.104822 0 0.959001 0 0 0.126644 0 1.019309 0 0 0.127649 0 1.020406 0 0 0.08995 0.125881 0 1.018585 0
56
+ H H8 1 0.81475027 0.26125387 0.67528603 1 0 0.116306 0 0.943461 0 0 0.136194 0 1.007208 0 0 0.137544 0 1.007584 0 0 0.09503 0.134839 0 1.007324 0
57
+ H H9 1 0.18525248 0.73875394 0.32472140 1 0 0.11626 0 0.943532 0 0 0.136178 0 1.00724 0 0 0.13753 0 1.007625 0 0 0.095016 0.134822 0 1.007354 0
58
+ H H10 1 0.73490891 0.25198837 0.79537735 1 0 0.134583 0 0.962289 0 0 0.15225 0 1.026341 0 0 0.15416 0 1.026086 0 0 0.102372 0.150858 0 1.026559 0
59
+ H H11 1 0.26509504 0.74801942 0.20462692 1 0 0.134626 0 0.962345 0 0 0.152287 0 1.026393 0 0 0.154197 0 1.026139 0 0 0.102416 0.150894 0 1.026609 0
60
+ H H12 1 0.04939334 0.67234343 0.46565856 1 0 0.109964 0 0.956715 0 0 0.12196 0 1.014807 0 0 0.12517 0 1.014842 0 0 0.100235 0.119693 0 1.014911 0
61
+ H H13 1 0.95060895 0.32764562 0.53434870 1 0 0.109954 0 0.956708 0 0 0.121941 0 1.014813 0 0 0.125152 0 1.014848 0 0 0.1002 0.119675 0 1.014916 0
62
+ H H14 1 0.96213276 0.68112101 0.70354487 1 0 0.065297 0 0.969887 0 0 0.079891 0 1.030401 0 0 0.081203 0 1.030293 0 0 0.099583 0.078831 0 1.030628 0
63
+ H H15 1 0.03785493 0.31887005 0.29645408 1 0 0.065351 0 0.969832 0 0 0.079935 0 1.030353 0 0 0.081251 0 1.030249 0 0 0.099609 0.078877 0 1.030582 0
64
+ H H16 1 0.73409963 0.56006145 0.41446257 1 0 0.106515 0 0.964791 0 0 0.130413 0 1.02401 0 0 0.131262 0 1.024672 0 0 0.092187 0.129752 0 1.023627 0
65
+ H H17 1 0.26590118 0.43993586 0.58553564 1 0 0.106537 0 0.964822 0 0 0.130443 0 1.024029 0 0 0.131291 0 1.02469 0 0 0.09219 0.12978 0 1.023648 0
66
+ H H18 1 0.66122671 0.64061723 0.54265871 1 0 0.118826 0 0.939256 0 0 0.139692 0 1.000719 0 0 0.140906 0 1.000996 0 0 0.099351 0.138777 0 1.000572 0
67
+ H H19 1 0.33876711 0.35937795 0.45733327 1 0 0.118808 0 0.939288 0 0 0.1397 0 1.000722 0 0 0.140912 0 1.001001 0 0 0.099341 0.13879 0 1.00057 0
68
+ H H20 1 0.71593117 0.47977137 0.52381252 1 0 0.119568 0 0.943265 0 0 0.142411 0 1.002431 0 0 0.14338 0 1.002716 0 0 0.098198 0.141718 0 1.002242 0
69
+ H H21 1 0.28405921 0.52022067 0.47617875 1 0 0.119564 0 0.943232 0 0 0.142408 0 1.002403 0 0 0.143379 0 1.002686 0 0 0.098213 0.141717 0 1.002213 0
70
+ H H22 1 0.36076260 0.35373088 0.99915351 1 0 0.11684 0 0.980736 0 0 0.127167 0 1.040573 0 0 0.129641 0 1.042213 0 0 0.105195 0.125398 0 1.039588 0
71
+ H H23 1 0.63923855 0.64626750 0.00084675 1 0 0.116844 0 0.980731 0 0 0.12718 0 1.040565 0 0 0.129653 0 1.042206 0 0 0.105193 0.125398 0 1.039594 0
72
+ H H24 1 0.36208265 0.31404492 0.72995565 1 0 0.070345 0 0.952736 0 0 0.082772 0 1.015261 0 0 0.084615 0 1.014313 0 0 0.103546 0.081356 0 1.016122 0
73
+ H H25 1 0.63792414 0.68595554 0.27004462 1 0 0.070345 0 0.952714 0 0 0.082788 0 1.015239 0 0 0.084633 0 1.014287 0 0 0.103534 0.08137 0 1.016098 0
74
+ H H26 1 0.25856595 0.53704222 0.92549606 1 0 0.109578 0 0.945527 0 0 0.132445 0 1.002755 0 0 0.133562 0 1.003325 0 0 0.092934 0.131618 0 1.00241 0
75
+ H H27 1 0.74143388 0.46295613 0.07450054 1 0 0.109567 0 0.9455 0 0 0.13244 0 1.002729 0 0 0.133567 0 1.003289 0 0 0.092916 0.131612 0 1.002387 0
76
+ H H28 1 0.14439732 0.46671255 0.75666166 1 0 0.109122 0 0.947528 0 0 0.132213 0 1.008996 0 0 0.132829 0 1.00983 0 0 0.095767 0.13163 0 1.008537 0
77
+ H H29 1 0.85560443 0.53328372 0.24333560 1 0 0.109142 0 0.947491 0 0 0.13223 0 1.00897 0 0 0.132848 0 1.009802 0 0 0.095755 0.131647 0 1.008511 0
78
+ H H30 1 0.35654125 0.57107727 0.81829978 1 0 0.134733 0 0.953657 0 0 0.152438 0 1.018669 0 0 0.15443 0 1.017934 0 0 0.104423 0.150837 0 1.019546 0
79
+ H H31 1 0.64345922 0.42892317 0.18169837 1 0 0.134668 0 0.953692 0 0 0.152377 0 1.01871 0 0 0.154366 0 1.017981 0 0 0.104401 0.150781 0 1.019582 0
80
+ H H32 1 0.00701232 0.03027966 0.84996724 1 0 0.086998 0 0.943337 0 0 0.095938 0 1.005426 0 0 0.098973 0 1.002671 0 0 0.127641 0.093758 0 1.007339 0
81
+ H H33 1 0.99298778 0.96972390 0.15003000 1 0 0.087023 0 0.943294 0 0 0.095936 0 1.005422 0 0 0.098971 0 1.002666 0 0 0.127622 0.093757 0 1.007333 0
82
+ H H34 1 0.17550476 0.05804150 0.71554603 1 0 0.102294 0 1.005238 0 0 0.112118 0 1.066575 0 0 0.11449 0 1.06683 0 0 0.110597 0.110362 0 1.066654 0
83
+ H H35 1 0.82448777 0.94195784 0.28444599 1 0 0.102303 0 1.005208 0 0 0.112137 0 1.066523 0 0 0.114511 0 1.066778 0 0 0.110598 0.110364 0 1.066645 0
84
+ H H36 1 0.68980396 0.92716202 0.39651824 1 0 0.120208 0 0.996838 0 0 0.126344 0 1.06231 0 0 0.130451 0 1.060024 0 0 0.109848 0.123444 0 1.064049 0
85
+ H H37 1 0.31019154 0.07283007 0.60347831 1 0 0.120227 0 0.996812 0 0 0.126362 0 1.062276 0 0 0.130472 0 1.059984 0 0 0.109854 0.12346 0 1.064022 0
86
+ H H38 1 0.54214736 0.89944237 0.54325391 1 0 0.089852 0 0.954665 0 0 0.099446 0 1.016 0 0 0.102447 0 1.013393 0 0 0.12412 0.097273 0 1.017867 0
87
+ H H39 1 0.45785983 0.10055500 0.45674982 1 0 0.089844 0 0.954682 0 0 0.099467 0 1.015971 0 0 0.102468 0 1.013361 0 0 0.124124 0.097294 0 1.017837 0
88
+ H H40 1 0.79272060 0.16328564 0.09462654 1 0 0.444446 0 0.854614 0 0 0.413902 0 0.918169 0 0 0.42531 0 0.90135 0 0 0.300879 0.40582 0 0.93007 0
89
+ H H41 1 0.20728458 0.83671794 0.90537342 1 0 0.444522 0 0.854524 0 0 0.413959 0 0.918099 0 0 0.425369 0 0.901279 0 0 0.300888 0.405877 0 0.930001 0
90
+ H H42 1 0.94221061 0.14402637 0.03546639 1 0 0.436792 0 0.867241 0 0 0.407279 0 0.928722 0 0 0.418503 0 0.912386 0 0 0.292994 0.399319 0 0.940289 0
91
+ H H43 1 0.05779392 0.85598348 0.96453602 1 0 0.436784 0 0.867265 0 0 0.407295 0 0.928699 0 0 0.418518 0 0.912365 0 0 0.293038 0.399339 0 0.940257 0
92
+ C C44 1 0.75512513 0.69741642 0.84318961 1 0 0.670984 0 3.958435 0 0 0.627046 0 4.251026 0 0 0.662016 0 4.242384 0 0 0.186489 0.60356 0 4.25582 0
93
+ C C45 1 0.24488252 0.30259134 0.15681030 1 0 0.67085 0 3.958456 0 0 0.626917 0 4.251037 0 0 0.661885 0 4.242393 0 0 0.18639 0.603428 0 4.255838 0
94
+ C C46 1 0.83689293 0.58072498 0.84959854 1 0 -0.302606 0 3.70966 0 0 -0.316391 0 3.964161 0 0 -0.330939 0 3.981536 0 0 -0.115858 -0.307158 0 3.952868 0
95
+ C C47 1 0.16311815 0.41928591 0.15040122 1 0 -0.302624 0 3.709817 0 0 -0.316425 0 3.964398 0 0 -0.330955 0 3.981758 0 0 -0.115836 -0.307193 0 3.953107 0
96
+ C C48 1 0.75271367 0.44767169 0.77372709 1 0 0.112173 0 3.665264 0 0 0.098459 0 3.92044 0 0 0.106095 0 3.936781 0 0 -0.055431 0.093368 0 3.909535 0
97
+ C C49 1 0.24728281 0.55233193 0.22627878 1 0 0.112243 0 3.665416 0 0 0.098466 0 3.920613 0 0 0.1061 0 3.936957 0 0 -0.05546 0.093375 0 3.909704 0
98
+ C C50 1 0.82016240 0.32207677 0.77234524 1 0 -0.328806 0 3.745164 0 0 -0.401345 0 3.982195 0 0 -0.4054 0 3.991863 0 0 -0.243169 -0.398267 0 3.975699 0
99
+ C C51 1 0.17984412 0.67793105 0.22766294 1 0 -0.32868 0 3.745212 0 0 -0.401289 0 3.98225 0 0 -0.405347 0 3.991904 0 0 -0.243158 -0.398214 0 3.975767 0
100
+ C C52 1 0.24122029 0.77218548 0.65860326 1 0 0.694275 0 3.92139 0 0 0.651293 0 4.209029 0 0 0.686742 0 4.1998 0 0 0.192621 0.627427 0 4.214479 0
101
+ C C53 1 0.75877561 0.22780771 0.34139961 1 0 0.694457 0 3.921192 0 0 0.651553 0 4.20877 0 0 0.687003 0 4.199536 0 0 0.192711 0.627686 0 4.214215 0
102
+ C C54 1 0.06612127 0.69435367 0.56591512 1 0 -0.282659 0 3.711177 0 0 -0.295547 0 3.964851 0 0 -0.309846 0 3.984386 0 0 -0.112048 -0.286201 0 3.951471 0
103
+ C C55 1 0.93388125 0.30564057 0.43408937 1 0 -0.282732 0 3.711456 0 0 -0.295632 0 3.965114 0 0 -0.309933 0 3.984655 0 0 -0.112029 -0.286285 0 3.951736 0
104
+ C C56 1 0.93407921 0.65522616 0.60126350 1 0 0.093984 0 3.687073 0 0 0.078244 0 3.945901 0 0 0.084402 0 3.96502 0 0 -0.066133 0.074571 0 3.932419 0
105
+ C C57 1 0.06591166 0.34476702 0.39873921 1 0 0.093901 0 3.687377 0 0 0.078177 0 3.946207 0 0 0.084322 0 3.965341 0 0 -0.066217 0.074501 0 3.932728 0
106
+ C C58 1 0.75304042 0.58065230 0.51505656 1 0 -0.312513 0 3.740512 0 0 -0.389057 0 3.980133 0 0 -0.392124 0 3.990909 0 0 -0.238239 -0.386678 0 3.972465 0
107
+ C C59 1 0.24695473 0.41934292 0.48493993 1 0 -0.312502 0 3.740535 0 0 -0.389064 0 3.980132 0 0 -0.392129 0 3.990908 0 0 -0.238223 -0.386692 0 3.972464 0
108
+ C C60 1 0.44197274 0.17851540 0.88858540 1 0 0.722641 0 3.88796 0 0 0.681069 0 4.169598 0 0 0.717323 0 4.158197 0 0 0.210315 0.656294 0 4.176753 0
109
+ C C61 1 0.55802466 0.82148298 0.11141581 1 0 0.722664 0 3.887928 0 0 0.681093 0 4.169575 0 0 0.717347 0 4.158171 0 0 0.210327 0.656318 0 4.176724 0
110
+ C C62 1 0.37999291 0.30765606 0.90875708 1 0 -0.283617 0 3.677824 0 0 -0.297615 0 3.927901 0 0 -0.312234 0 3.947375 0 0 -0.105669 -0.287828 0 3.914779 0
111
+ C C63 1 0.62000320 0.69234230 0.09124218 1 0 -0.283642 0 3.677877 0 0 -0.297654 0 3.927958 0 0 -0.312275 0 3.947434 0 0 -0.105666 -0.287856 0 3.91484 0
112
+ C C64 1 0.34171710 0.36494749 0.81960254 1 0 0.09998 0 3.668824 0 0 0.085726 0 3.927658 0 0 0.092405 0 3.944944 0 0 -0.058177 0.081278 0 3.91584 0
113
+ C C65 1 0.65828247 0.63504983 0.18039627 1 0 0.099999 0 3.668783 0 0 0.085731 0 3.927622 0 0 0.092409 0 3.944911 0 0 -0.058159 0.081289 0 3.915794 0
114
+ C C66 1 0.27195350 0.49143292 0.83216124 1 0 -0.325788 0 3.744585 0 0 -0.401114 0 3.98664 0 0 -0.403986 0 3.995431 0 0 -0.240509 -0.39883 0 3.98073 0
115
+ C C67 1 0.72804793 0.50856649 0.16783767 1 0 -0.32574 0 3.744548 0 0 -0.40108 0 3.986637 0 0 -0.403961 0 3.995429 0 0 -0.240461 -0.3988 0 3.980721 0
116
+ C C68 1 0.94047300 0.00768320 0.74869879 1 0 0.144646 0 3.702893 0 0 0.118137 0 3.958426 0 0 0.124577 0 3.975763 0 0 0.056723 0.114166 0 3.946287 0
117
+ C C69 1 0.05952239 0.99231722 0.25129665 1 0 0.144634 0 3.70277 0 0 0.118137 0 3.958334 0 0 0.124578 0 3.975669 0 0 0.056736 0.11417 0 3.946189 0
118
+ C C70 1 0.03520299 0.02452042 0.67268144 1 0 -0.152673 0 3.700283 0 0 -0.170481 0 3.942497 0 0 -0.178378 0 3.965609 0 0 -0.077713 -0.165297 0 3.926819 0
119
+ C C71 1 0.96479054 0.97547791 0.32731390 1 0 -0.152657 0 3.700203 0 0 -0.170454 0 3.942477 0 0 -0.178353 0 3.965593 0 0 -0.077686 -0.165271 0 3.926786 0
120
+ C C72 1 0.95067608 0.99401105 0.54206254 1 0 0.094024 0 3.740129 0 0 0.107123 0 3.966744 0 0 0.110759 0 3.988478 0 0 0.015079 0.105066 0 3.951618 0
121
+ C C73 1 0.04932374 0.00598310 0.45793035 1 0 0.094155 0 3.739971 0 0 0.107128 0 3.966701 0 0 0.110764 0 3.988431 0 0 0.015043 0.105073 0 3.951574 0
122
+ C C74 1 0.76854897 0.95037844 0.49570532 1 0 -0.152362 0 3.667482 0 0 -0.170347 0 3.914353 0 0 -0.177599 0 3.934479 0 0 -0.076943 -0.165671 0 3.900779 0
123
+ C C75 1 0.23145496 0.04962096 0.50429239 1 0 -0.152439 0 3.66749 0 0 -0.170406 0 3.914394 0 0 -0.177656 0 3.934514 0 0 -0.076957 -0.165735 0 3.900831 0
124
+ C C76 1 0.68318760 0.93562607 0.57790057 1 0 0.132102 0 3.711338 0 0 0.105903 0 3.963729 0 0 0.112143 0 3.980908 0 0 0.053493 0.102055 0 3.95171 0
125
+ C C77 1 0.31681756 0.06437332 0.42209569 1 0 0.132116 0 3.711499 0 0 0.105925 0 3.963815 0 0 0.112166 0 3.980996 0 0 0.053538 0.102079 0 3.951793 0
126
+ N N78 1 0.76615919 0.96243635 0.70297783 1 0 -0.426953 0 3.217153 0 0 -0.36902 0 3.48813 0 0 -0.383722 0 3.505954 0 0 -0.384049 -0.358703 0 3.475652 0
127
+ N N79 1 0.23384128 0.03756410 0.29702033 1 0 -0.42693 0 3.217175 0 0 -0.369013 0 3.488168 0 0 -0.383712 0 3.505994 0 0 -0.384059 -0.358691 0 3.475681 0
128
+ O O80 1 0.84525067 0.82460844 0.91217248 1 0 -0.729941 0 2.00969 0 0 -0.667369 0 2.24629 0 0 -0.693363 0 2.235344 0 0 -0.373827 -0.649029 0 2.253284 0
129
+ O O81 1 0.15475271 0.17539729 0.08783450 1 0 -0.729963 0 2.009789 0 0 -0.667338 0 2.246359 0 0 -0.693331 0 2.235415 0 0 -0.373769 -0.648989 0 2.253345 0
130
+ O O82 1 0.59742675 0.67528793 0.77225786 1 0 -0.68834 0 1.958962 0 0 -0.639079 0 2.199281 0 0 -0.663052 0 2.191205 0 0 -0.381229 -0.622125 0 2.204364 0
131
+ O O83 1 0.40257934 0.32471878 0.22774230 1 0 -0.688201 0 1.95885 0 0 -0.638991 0 2.19923 0 0 -0.662961 0 2.191155 0 0 -0.381196 -0.622036 0 2.204319 0
132
+ O O84 1 0.27533589 0.80623713 0.78019062 1 0 -0.74481 0 2.033571 0 0 -0.678346 0 2.26858 0 0 -0.705084 0 2.258988 0 0 -0.389259 -0.659454 0 2.275179 0
133
+ O O85 1 0.72466538 0.19375294 0.21981246 1 0 -0.744836 0 2.033319 0 0 -0.67845 0 2.268287 0 0 -0.705182 0 2.25869 0 0 -0.389335 -0.659557 0 2.274886 0
134
+ O O86 1 0.36042425 0.80776826 0.61849053 1 0 -0.696446 0 1.931332 0 0 -0.649322 0 2.171238 0 0 -0.673253 0 2.161477 0 0 -0.372937 -0.632254 0 2.177391 0
135
+ O O87 1 0.63956844 0.19222699 0.38150972 1 0 -0.69649 0 1.931476 0 0 -0.649376 0 2.17136 0 0 -0.673289 0 2.161567 0 0 -0.372928 -0.632322 0 2.177549 0
136
+ O O88 1 0.48667380 0.12518387 0.79242937 1 0 -0.700189 0 1.988903 0 0 -0.645601 0 2.22494 0 0 -0.669538 0 2.214737 0 0 -0.368662 -0.628548 0 2.231549 0
137
+ O O89 1 0.51332703 0.87481764 0.20757254 1 0 -0.700212 0 1.988898 0 0 -0.645643 0 2.224951 0 0 -0.669575 0 2.214746 0 0 -0.368693 -0.628591 0 2.231569 0
138
+ O O90 1 0.44663932 0.11605144 0.96812164 1 0 -0.806357 0 2.067894 0 0 -0.73991 0 2.326365 0 0 -0.765586 0 2.314066 0 0 -0.434529 -0.721191 0 2.334395 0
139
+ O O91 1 0.55336528 0.88395008 0.03188018 1 0 -0.806374 0 2.067896 0 0 -0.739894 0 2.326309 0 0 -0.765574 0 2.314009 0 0 -0.434514 -0.721175 0 2.334337 0
140
+ O O92 1 0.81301323 0.12926205 0.01204617 1 0 -0.930653 0 1.807682 0 0 -0.88125 0 2.004117 0 0 -0.899834 0 1.97108 0 0 -0.655446 -0.867552 0 2.027194 0
141
+ O O93 1 0.18699032 0.87074883 0.98795463 1 0 -0.930757 0 1.807737 0 0 -0.88136 0 2.004213 0 0 -0.899934 0 1.971169 0 0 -0.655494 -0.867663 0 2.027294 0
qmof_database/relaxed_structures/qmof-07f47c8.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C18S3(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.65438665
5
+ _cell_length_b 11.27075707
6
+ _cell_length_c 11.62742257
7
+ _cell_angle_alpha 72.12965448
8
+ _cell_angle_beta 87.30598413
9
+ _cell_angle_gamma 76.75833740
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C18S3(NO)4
12
+ _chemical_formula_sum 'Zn2 H32 C36 S6 N8 O8'
13
+ _cell_volume 1050.40546208
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 0.63783335 0.91045641 0.89866367 1 0 1.051956 0 1.785387 0 0 0.863184 0 2.248544 0 0 0.91479 0 2.190344 0 0 0.688685 0.82708 0 2.288621 0
49
+ Zn Zn1 1 0.36216063 0.08955025 0.10133539 1 0 1.051863 0 1.785483 0 0 0.863142 0 2.248643 0 0 0.914737 0 2.190451 0 0 0.688652 0.82704 0 2.28872 0
50
+ H H2 1 0.97008844 0.54815863 0.83969303 1 0 0.138545 0 0.896035 0 0 0.161497 0 0.936332 0 0 0.164148 0 0.935038 0 0 0.116877 0.15954 0 0.937405 0
51
+ H H3 1 0.02990895 0.45184422 0.16030446 1 0 0.138581 0 0.895972 0 0 0.161501 0 0.936297 0 0 0.164168 0 0.934988 0 0 0.116864 0.159545 0 0.93737 0
52
+ H H4 1 0.04732248 0.67727662 0.74870486 1 0 0.11277 0 0.963141 0 0 0.122154 0 1.033234 0 0 0.12454 0 1.031921 0 0 0.096119 0.120637 0 1.033874 0
53
+ H H5 1 0.95266600 0.32272906 0.25129294 1 0 0.112865 0 0.96307 0 0 0.122266 0 1.033119 0 0 0.124654 0 1.03181 0 0 0.096161 0.120748 0 1.033762 0
54
+ H H6 1 0.89514193 0.15531475 0.06910614 1 0 0.147498 0 0.893836 0 0 0.165351 0 0.940647 0 0 0.168656 0 0.938507 0 0 0.117668 0.162969 0 0.942313 0
55
+ H H7 1 0.10486425 0.84467760 0.93089329 1 0 0.147426 0 0.89384 0 0 0.165375 0 0.940534 0 0 0.168681 0 0.938394 0 0 0.117682 0.162992 0 0.942202 0
56
+ H H8 1 0.98659360 0.99229700 0.11694650 1 0 0.13988 0 0.939859 0 0 0.14703 0 1.007305 0 0 0.150451 0 1.004943 0 0 0.10964 0.144577 0 1.009228 0
57
+ H H9 1 0.01341386 0.00770302 0.88305150 1 0 0.139904 0 0.9398 0 0 0.147073 0 1.007237 0 0 0.150491 0 1.004884 0 0 0.109663 0.144621 0 1.009159 0
58
+ H H10 1 0.73536100 0.79083424 0.16465960 1 0 0.081566 0 0.982083 0 0 0.085166 0 1.054091 0 0 0.088108 0 1.051036 0 0 0.112813 0.083029 0 1.056236 0
59
+ H H11 1 0.26463486 0.20916569 0.83534740 1 0 0.081572 0 0.982052 0 0 0.085198 0 1.054043 0 0 0.088139 0 1.050991 0 0 0.112829 0.08306 0 1.056189 0
60
+ H H12 1 0.69018129 0.61661794 0.34042955 1 0 0.109805 0 0.970969 0 0 0.113409 0 1.043803 0 0 0.117044 0 1.04244 0 0 0.102198 0.110933 0 1.044641 0
61
+ H H13 1 0.30981514 0.38338010 0.65957454 1 0 0.109794 0 0.970854 0 0 0.113397 0 1.043695 0 0 0.117031 0 1.042331 0 0 0.102173 0.11092 0 1.044534 0
62
+ H H14 1 0.38999754 0.52012506 0.11173395 1 0 0.111369 0 0.948412 0 0 0.122053 0 1.005521 0 0 0.125017 0 1.005631 0 0 0.105856 0.119878 0 1.005722 0
63
+ H H15 1 0.60999672 0.47988066 0.88826280 1 0 0.111368 0 0.948393 0 0 0.122071 0 1.005484 0 0 0.125034 0 1.005597 0 0 0.105868 0.119895 0 1.005686 0
64
+ H H16 1 0.44805097 0.70383203 0.94112426 1 0 0.082684 0 0.937185 0 0 0.091593 0 0.999949 0 0 0.09409 0 0.99792 0 0 0.115347 0.089798 0 1.001364 0
65
+ H H17 1 0.55195335 0.29617084 0.05887559 1 0 0.08275 0 0.937271 0 0 0.091696 0 1.000006 0 0 0.094202 0 0.99796 0 0 0.115399 0.0899 0 1.001421 0
66
+ H H18 1 0.45639834 0.48372510 0.42201468 1 0 0.078793 0 0.93957 0 0 0.098253 0 0.997194 0 0 0.099115 0 0.997558 0 0 0.09169 0.097689 0 0.996874 0
67
+ H H19 1 0.54360185 0.51627201 0.57798613 1 0 0.078835 0 0.939569 0 0 0.098245 0 0.997236 0 0 0.099105 0 0.9976 0 0 0.091684 0.097682 0 0.996913 0
68
+ H H20 1 0.41793932 0.39864680 0.32498635 1 0 0.088362 0 0.988117 0 0 0.09625 0 1.063196 0 0 0.098733 0 1.061771 0 0 0.086907 0.094366 0 1.064318 0
69
+ H H21 1 0.58205889 0.60135317 0.67501368 1 0 0.088403 0 0.988121 0 0 0.096285 0 1.063176 0 0 0.09877 0 1.061748 0 0 0.086931 0.094401 0 1.064298 0
70
+ H H22 1 0.75610047 0.39468978 0.39995767 1 0 0.067566 0 0.969888 0 0 0.079996 0 1.042755 0 0 0.081189 0 1.042667 0 0 0.086052 0.079201 0 1.042675 0
71
+ H H23 1 0.24390100 0.60531501 0.60003826 1 0 0.067557 0 0.969831 0 0 0.079983 0 1.0427 0 0 0.081174 0 1.042614 0 0 0.086043 0.079186 0 1.042619 0
72
+ H H24 1 0.69868074 0.29755243 0.32281537 1 0 0.075385 0 0.955953 0 0 0.090886 0 1.022017 0 0 0.091897 0 1.0218 0 0 0.087484 0.090225 0 1.022113 0
73
+ H H25 1 0.30131747 0.70244754 0.67718552 1 0 0.075389 0 0.95595 0 0 0.090879 0 1.022022 0 0 0.09189 0 1.021805 0 0 0.087474 0.090214 0 1.022117 0
74
+ H H26 1 0.48240989 0.16309666 0.44765451 1 0 0.119594 0 0.958239 0 0 0.128006 0 1.022399 0 0 0.131105 0 1.021973 0 0 0.105144 0.12582 0 1.022786 0
75
+ H H27 1 0.51758810 0.83690809 0.55234670 1 0 0.11962 0 0.958078 0 0 0.127988 0 1.022314 0 0 0.131087 0 1.021889 0 0 0.105116 0.125804 0 1.022698 0
76
+ H H28 1 0.48041503 0.99620445 0.64941943 1 0 0.082779 0 0.956933 0 0 0.088069 0 1.028334 0 0 0.090683 0 1.02557 0 0 0.112434 0.086069 0 1.030402 0
77
+ H H29 1 0.51959043 0.00379842 0.35058124 1 0 0.082888 0 0.956975 0 0 0.088131 0 1.028383 0 0 0.090744 0 1.025622 0 0 0.112463 0.086145 0 1.030436 0
78
+ H H30 1 0.79466482 0.13485127 0.80109699 1 0 0.080577 0 0.953597 0 0 0.089236 0 1.016731 0 0 0.091664 0 1.014523 0 0 0.114355 0.087445 0 1.018325 0
79
+ H H31 1 0.20534147 0.86514873 0.19890449 1 0 0.080559 0 0.953616 0 0 0.089218 0 1.016752 0 0 0.091643 0 1.014549 0 0 0.114359 0.087427 0 1.018347 0
80
+ H H32 1 0.81148446 0.30599211 0.60823918 1 0 0.109582 0 0.958882 0 0 0.118658 0 1.021217 0 0 0.121423 0 1.021236 0 0 0.103433 0.116724 0 1.021197 0
81
+ H H33 1 0.18852014 0.69400981 0.39175921 1 0 0.109644 0 0.958885 0 0 0.118718 0 1.021211 0 0 0.121481 0 1.02123 0 0 0.10346 0.116785 0 1.021192 0
82
+ C C34 1 0.80024374 0.72940417 0.79571705 1 0 0.667067 0 3.93851 0 0 0.622227 0 4.242393 0 0 0.654645 0 4.237297 0 0 0.181423 0.600319 0 4.24503 0
83
+ C C35 1 0.19974924 0.27059387 0.20428285 1 0 0.666978 0 3.938689 0 0 0.622072 0 4.242623 0 0 0.654492 0 4.23754 0 0 0.181376 0.600165 0 4.245257 0
84
+ C C36 1 0.94200113 0.63623152 0.76246802 1 0 -0.308036 0 3.653223 0 0 -0.342023 0 3.914888 0 0 -0.346068 0 3.919033 0 0 -0.153788 -0.338964 0 3.911402 0
85
+ C C37 1 0.05799104 0.36376939 0.23752935 1 0 -0.3082 0 3.653065 0 0 -0.342139 0 3.914642 0 0 -0.346206 0 3.918805 0 0 -0.153828 -0.339082 0 3.911163 0
86
+ C C38 1 0.89183932 0.71725805 0.51471789 1 0 0.068356 0 3.787022 0 0 0.067081 0 4.099236 0 0 0.077559 0 4.112422 0 0 0.113206 0.0599 0 4.090275 0
87
+ C C39 1 0.10815944 0.28274001 0.48528182 1 0 0.068344 0 3.787052 0 0 0.067111 0 4.099202 0 0 0.077589 0 4.112387 0 0 0.113212 0.05993 0 4.09024 0
88
+ C C40 1 0.87253117 0.91910212 0.36098681 1 0 0.063079 0 3.820472 0 0 0.06086 0 4.130729 0 0 0.071036 0 4.145576 0 0 0.110955 0.054136 0 4.120643 0
89
+ C C41 1 0.12747479 0.08089501 0.63901380 1 0 0.063053 0 3.820383 0 0 0.060837 0 4.130659 0 0 0.071012 0 4.145507 0 0 0.110944 0.054114 0 4.120572 0
90
+ C C42 1 0.87879191 0.06138550 0.12641161 1 0 -0.298593 0 3.608281 0 0 -0.329752 0 3.866589 0 0 -0.334755 0 3.870385 0 0 -0.145126 -0.326647 0 3.864196 0
91
+ C C43 1 0.12120998 0.93860971 0.87358884 1 0 -0.29853 0 3.608093 0 0 -0.329834 0 3.866466 0 0 -0.334839 0 3.870257 0 0 -0.145158 -0.326729 0 3.864076 0
92
+ C C44 1 0.73261414 0.03148596 0.08245131 1 0 0.724209 0 3.861795 0 0 0.666042 0 4.17495 0 0 0.701178 0 4.166392 0 0 0.216989 0.642173 0 4.180004 0
93
+ C C45 1 0.26739845 0.96850835 0.91754305 1 0 0.724167 0 3.862528 0 0 0.666129 0 4.17549 0 0 0.70127 0 4.166933 0 0 0.217041 0.642262 0 4.180543 0
94
+ C C46 1 0.65817883 0.73019393 0.15550945 1 0 0.143254 0 3.686187 0 0 0.111821 0 3.934438 0 0 0.119534 0 3.952053 0 0 0.043989 0.106829 0 3.92253 0
95
+ C C47 1 0.34181678 0.26980698 0.84449211 1 0 0.143335 0 3.686159 0 0 0.111879 0 3.934386 0 0 0.119592 0 3.952002 0 0 0.04402 0.10689 0 3.922474 0
96
+ C C48 1 0.63158285 0.63135978 0.25452695 1 0 -0.171729 0 3.696756 0 0 -0.18914 0 3.94485 0 0 -0.198289 0 3.96748 0 0 -0.088986 -0.183354 0 3.929901 0
97
+ C C49 1 0.36841678 0.36863923 0.74547676 1 0 -0.171765 0 3.696771 0 0 -0.189215 0 3.944891 0 0 -0.198359 0 3.967512 0 0 -0.089005 -0.18343 0 3.929941 0
98
+ C C50 1 0.53267058 0.55343655 0.24203264 1 0 0.160955 0 3.721426 0 0 0.179233 0 3.952683 0 0 0.184512 0 3.975646 0 0 0.012315 0.175852 0 3.937043 0
99
+ C C51 1 0.46732790 0.44656246 0.75796938 1 0 0.16095 0 3.721555 0 0 0.179302 0 3.952668 0 0 0.18458 0 3.975629 0 0 0.012342 0.17592 0 3.937028 0
100
+ C C52 1 0.46554774 0.57943280 0.12709916 1 0 -0.188154 0 3.716825 0 0 -0.202709 0 3.957921 0 0 -0.212034 0 3.980771 0 0 -0.091255 -0.196738 0 3.942672 0
101
+ C C53 1 0.53445245 0.42056431 0.87290165 1 0 -0.188135 0 3.716812 0 0 -0.202736 0 3.957905 0 0 -0.212061 0 3.980759 0 0 -0.091259 -0.196765 0 3.942656 0
102
+ C C54 1 0.49701566 0.68088995 0.03212457 1 0 0.124632 0 3.725774 0 0 0.093516 0 3.975896 0 0 0.100464 0 3.995724 0 0 0.038766 0.089217 0 3.962342 0
103
+ C C55 1 0.50298424 0.31910811 0.96787855 1 0 0.124592 0 3.725863 0 0 0.093422 0 3.976008 0 0 0.100372 0 3.995834 0 0 0.038686 0.089122 0 3.962455 0
104
+ C C56 1 0.50520390 0.44512057 0.34824719 1 0 -0.164503 0 3.684854 0 0 -0.203588 0 3.926508 0 0 -0.205692 0 3.937295 0 0 -0.162492 -0.201849 0 3.918873 0
105
+ C C57 1 0.49479458 0.55487845 0.65175225 1 0 -0.16461 0 3.684921 0 0 -0.203647 0 3.926457 0 0 -0.205745 0 3.937232 0 0 -0.162521 -0.201911 0 3.918822 0
106
+ C C58 1 0.66230839 0.34603311 0.39204140 1 0 -0.152391 0 3.692442 0 0 -0.192164 0 3.932671 0 0 -0.1938 0 3.944492 0 0 -0.160325 -0.190881 0 3.924327 0
107
+ C C59 1 0.33769219 0.65397070 0.60795742 1 0 -0.152361 0 3.692528 0 0 -0.19213 0 3.932659 0 0 -0.19377 0 3.944485 0 0 -0.160322 -0.190835 0 3.924301 0
108
+ C C60 1 0.65027027 0.24727560 0.51060851 1 0 0.157952 0 3.721164 0 0 0.174742 0 3.958082 0 0 0.179947 0 3.980667 0 0 0.009686 0.171494 0 3.942794 0
109
+ C C61 1 0.34973350 0.75272919 0.48939079 1 0 0.157856 0 3.721338 0 0 0.174679 0 3.958169 0 0 0.179884 0 3.980753 0 0 0.009672 0.171427 0 3.94288 0
110
+ C C62 1 0.55457825 0.15912214 0.52385677 1 0 -0.181261 0 3.67932 0 0 -0.198379 0 3.926605 0 0 -0.207977 0 3.949808 0 0 -0.090882 -0.19215 0 3.910896 0
111
+ C C63 1 0.44542466 0.84088170 0.47613767 1 0 -0.181169 0 3.679299 0 0 -0.19828 0 3.926546 0 0 -0.207879 0 3.94975 0 0 -0.090795 -0.192053 0 3.910842 0
112
+ C C64 1 0.55283067 0.06652498 0.63489436 1 0 0.137288 0 3.70192 0 0 0.103702 0 3.956757 0 0 0.111142 0 3.975956 0 0 0.042017 0.099039 0 3.94343 0
113
+ C C65 1 0.44717541 0.93347981 0.36510572 1 0 0.137059 0 3.702078 0 0 0.103603 0 3.956824 0 0 0.111032 0 3.976016 0 0 0.041952 0.098927 0 3.943496 0
114
+ C C66 1 0.72876027 0.14365488 0.72026097 1 0 0.135035 0 3.715595 0 0 0.101601 0 3.971415 0 0 0.109158 0 3.990379 0 0 0.043041 0.096807 0 3.958442 0
115
+ C C67 1 0.27124343 0.85634607 0.27973946 1 0 0.134939 0 3.715762 0 0 0.101506 0 3.971615 0 0 0.109057 0 3.990569 0 0 0.042973 0.096712 0 3.958642 0
116
+ C C68 1 0.73638099 0.23928354 0.61257514 1 0 -0.18471 0 3.72357 0 0 -0.202684 0 3.973912 0 0 -0.212125 0 3.997507 0 0 -0.092499 -0.19658 0 3.957948 0
117
+ C C69 1 0.26362106 0.76072314 0.38742538 1 0 -0.184721 0 3.72373 0 0 -0.202693 0 3.974033 0 0 -0.212137 0 3.997636 0 0 -0.092506 -0.196583 0 3.958053 0
118
+ S S70 1 0.91375538 0.57958842 0.63759258 1 0 0.09988 0 2.439615 0 0 0.088977 0 2.779536 0 0 0.086835 0 2.776471 0 0 0.056911 0.090642 0 2.78167 0
119
+ S S71 1 0.08623651 0.42041345 0.36240624 1 0 0.099856 0 2.439536 0 0 0.088927 0 2.779424 0 0 0.086789 0 2.77637 0 0 0.056871 0.090594 0 2.781561 0
120
+ S S72 1 0.88172120 0.87304971 0.51867285 1 0 0.086872 0 2.506374 0 0 0.086697 0 2.838575 0 0 0.087371 0 2.841352 0 0 0.101592 0.084717 0 2.839202 0
121
+ S S73 1 0.11827986 0.12694836 0.48132765 1 0 0.086853 0 2.50641 0 0 0.086656 0 2.838626 0 0 0.087337 0 2.841386 0 0 0.101574 0.084676 0 2.839253 0
122
+ S S74 1 0.86959054 0.07563266 0.27672210 1 0 0.076187 0 2.514032 0 0 0.063898 0 2.869949 0 0 0.061857 0 2.867724 0 0 0.041266 0.065432 0 2.87223 0
123
+ S S75 1 0.13041862 0.92436544 0.72327899 1 0 0.076193 0 2.513932 0 0 0.063902 0 2.869908 0 0 0.061857 0 2.867684 0 0 0.041269 0.065436 0 2.872187 0
124
+ N N76 1 0.87433905 0.82441004 0.31667891 1 0 -0.210556 0 3.054192 0 0 -0.185781 0 3.339207 0 0 -0.194923 0 3.353952 0 0 -0.217685 -0.179234 0 3.328862 0
125
+ N N77 1 0.12566433 0.17558804 0.68331979 1 0 -0.21052 0 3.054161 0 0 -0.185759 0 3.339197 0 0 -0.194904 0 3.353946 0 0 -0.217694 -0.179211 0 3.32885 0
126
+ N N78 1 0.88532496 0.70981183 0.40439974 1 0 -0.232549 0 3.077948 0 0 -0.212155 0 3.370828 0 0 -0.220374 0 3.384194 0 0 -0.224326 -0.206053 0 3.36184 0
127
+ N N79 1 0.11467352 0.29018719 0.59559970 1 0 -0.232511 0 3.077923 0 0 -0.212117 0 3.370768 0 0 -0.220336 0 3.384134 0 0 -0.224273 -0.206015 0 3.361779 0
128
+ N N80 1 0.59103195 0.75604842 0.04585431 1 0 -0.335432 0 3.289124 0 0 -0.252652 0 3.551995 0 0 -0.272716 0 3.568871 0 0 -0.325367 -0.23903 0 3.540326 0
129
+ N N81 1 0.40896740 0.24395154 0.95414912 1 0 -0.335529 0 3.289227 0 0 -0.252749 0 3.552129 0 0 -0.272812 0 3.569004 0 0 -0.325395 -0.239127 0 3.540461 0
130
+ N N82 1 0.63997592 0.05743887 0.73172644 1 0 -0.330134 0 3.271446 0 0 -0.248316 0 3.537516 0 0 -0.268215 0 3.554191 0 0 -0.32425 -0.234904 0 3.525911 0
131
+ N N83 1 0.36003188 0.94256403 0.26826984 1 0 -0.329948 0 3.271304 0 0 -0.248198 0 3.537387 0 0 -0.268056 0 3.554013 0 0 -0.324205 -0.23479 0 3.525791 0
132
+ O O84 1 0.84119997 0.78860038 0.86350537 1 0 -0.649098 0 2.014016 0 0 -0.587244 0 2.27363 0 0 -0.617464 0 2.263737 0 0 -0.33691 -0.566328 0 2.279796 0
133
+ O O85 1 0.15879717 0.21140344 0.13648926 1 0 -0.649006 0 2.014129 0 0 -0.587131 0 2.273758 0 0 -0.61735 0 2.263866 0 0 -0.336854 -0.566216 0 2.279923 0
134
+ O O86 1 0.66197131 0.74132110 0.75937818 1 0 -0.625961 0 1.915557 0 0 -0.577844 0 2.14256 0 0 -0.600834 0 2.134524 0 0 -0.326743 -0.561835 0 2.147563 0
135
+ O O87 1 0.33802009 0.25867020 0.24063063 1 0 -0.625907 0 1.915656 0 0 -0.577763 0 2.142664 0 0 -0.600753 0 2.13463 0 0 -0.326737 -0.561753 0 2.147665 0
136
+ O O88 1 0.75501349 0.99557028 0.98799225 1 0 -0.640829 0 2.062768 0 0 -0.565866 0 2.336221 0 0 -0.594179 0 2.320744 0 0 -0.315343 -0.546238 0 2.346361 0
137
+ O O89 1 0.24499356 0.00442302 0.01201032 1 0 -0.640692 0 2.062505 0 0 -0.565857 0 2.336006 0 0 -0.594177 0 2.320528 0 0 -0.315328 -0.546227 0 2.346145 0
138
+ O O90 1 0.60598029 0.04568718 0.13942758 1 0 -0.649554 0 2.154985 0 0 -0.590904 0 2.449302 0 0 -0.618479 0 2.435664 0 0 -0.308854 -0.571768 0 2.458132 0
139
+ O O91 1 0.39400944 0.95430606 0.86057470 1 0 -0.649575 0 2.155942 0 0 -0.590932 0 2.450173 0 0 -0.618477 0 2.436467 0 0 -0.308902 -0.571797 0 2.459001 0
qmof_database/relaxed_structures/qmof-0fb4c2f.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C26(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.81924771
5
+ _cell_length_b 11.19960202
6
+ _cell_length_c 28.09862650
7
+ _cell_angle_alpha 90.14553492
8
+ _cell_angle_beta 101.79932641
9
+ _cell_angle_gamma 94.76742545
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C26(NO3)2
12
+ _chemical_formula_sum 'Zn2 H36 C52 N4 O12'
13
+ _cell_volume 3013.68999304
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 0.64098567 0.48555946 0.51122980 1 1.291248 0 0.661886 0.838488 0 2.447288 0
35
+ Zn Zn1 1 0.36010282 0.51519471 0.48755031 1 1.281487 0 0.663403 0.839837 0 2.457347 0
36
+ H H2 1 0.70219078 0.89861810 0.50611249 1 0.095119 0 0.106746 0.124748 0 0.986153 0
37
+ H H3 1 0.72747111 0.76004124 0.13572481 1 0.115748 0 0.116223 0.123867 0 0.976534 0
38
+ H H4 1 0.62596189 0.35540187 0.35468283 1 0.07818 0 0.105138 0.107807 0 0.987416 0
39
+ H H5 1 0.36031146 0.64426132 0.63744217 1 0.083452 0 0.10489 0.108174 0 0.991891 0
40
+ H H6 1 0.61919894 0.35516899 0.26509195 1 0.071497 0 0.109554 0.120061 0 0.979135 0
41
+ H H7 1 0.35238937 0.65787790 0.72571744 1 0.07464 0 0.109388 0.119182 0 0.979626 0
42
+ H H8 1 0.26775762 0.27426124 0.10814954 1 0.100619 0 0.115158 0.122088 0 0.97979 0
43
+ H H9 1 0.66966691 0.77746696 0.88719131 1 0.116291 0 0.115198 0.122613 0 0.979312 0
44
+ H H10 1 0.25734039 0.26947193 0.01940802 1 0.057242 0 0.106729 0.105368 0 1.007235 0
45
+ H H11 1 0.68108637 0.78138791 0.97598920 1 0.065903 0 0.106243 0.106402 0 1.004642 0
46
+ H H12 1 0.27123263 0.25660316 0.95116153 1 0.051808 0 0.106739 0.107079 0 1.004404 0
47
+ H H13 1 0.29589099 0.10231751 0.47979840 1 0.075958 0 0.107258 0.124472 0 0.98469 0
48
+ H H14 1 0.71546199 0.76581377 0.04693931 1 0.064366 0 0.106368 0.105279 0 1.006139 0
49
+ H H15 1 0.38094726 0.89526299 0.48207266 1 0.104141 0 0.105926 0.103918 0 0.996585 0
50
+ H H16 1 0.61658732 0.10655470 0.49601219 1 0.099093 0 0.107212 0.104044 0 0.988498 0
51
+ H H17 1 0.66897193 0.14215608 0.59184249 1 0.007219 0 0.079937 0.105644 0 1.017472 0
52
+ H H18 1 0.66712062 0.06914069 0.64787873 1 -0.004004 0 0.083258 0.108297 0 1.004388 0
53
+ H H19 1 0.52809573 0.03673916 0.59704250 1 0.04666 0 0.081996 0.110297 0 1.015957 0
54
+ H H20 1 0.45277789 0.17514263 0.65553094 1 0.021864 0 0.086804 0.075523 0 0.972618 0
55
+ H H21 1 0.45974270 0.24836035 0.60048234 1 0.006373 0 0.084655 0.077336 0 0.994022 0
56
+ H H22 1 0.69746154 0.34547577 0.63753631 1 0.06517 0 0.090868 0.099458 0 1.004039 0
57
+ H H23 1 0.69075753 0.27106324 0.69277325 1 0.000377 0 0.09 0.086471 0 0.982559 0
58
+ H H24 1 0.87723297 0.56883789 0.46825785 1 0.158302 0 0.14193 0.112543 0 0.955483 0
59
+ H H25 1 0.19805833 0.87357163 0.35445990 1 0.03015 0 0.08558 0.113396 0 0.998782 0
60
+ H H26 1 0.06040029 0.77020978 0.36441843 1 -0.00176 0 0.082304 0.105996 0 1.010704 0
61
+ H H27 1 0.22158562 0.78788698 0.40797081 1 -0.020601 0 0.078807 0.1027 0 1.032231 0
62
+ H H28 1 0.18169497 0.68124587 0.30405663 1 0.022386 0 0.086081 0.07437 0 0.976245 0
63
+ H H29 1 0.20923008 0.59830625 0.35803237 1 0.053594 0 0.085267 0.080166 0 0.998488 0
64
+ H H30 1 0.43997574 0.72013759 0.38650987 1 0.046381 0 0.09268 0.096611 0 0.998771 0
65
+ H H31 1 0.41556291 0.79187895 0.32986386 1 0.011642 0 0.09231 0.088629 0 0.975622 0
66
+ H H32 1 0.12348250 0.43342729 0.53012507 1 0.14463 0 0.142326 0.109988 0 0.953459 0
67
+ H H33 1 0.89934283 0.40396323 0.54965482 1 0.41895 0 0.32616 0.294308 0 0.895011 0
68
+ H H34 1 0.10336820 0.59955537 0.44905778 1 0.444623 0 0.322426 0.290618 0 0.90819 0
69
+ H H35 1 0.59483063 0.35347015 0.75186656 1 0.078838 0 0.106038 0.11578 0 0.990774 0
70
+ H H36 1 0.40994464 0.67932905 0.25355569 1 0.089479 0 0.108101 0.119961 0 0.984957 0
71
+ H H37 1 0.26973816 0.25620950 0.86303925 1 0.102379 0 0.116433 0.123343 0 0.976909 0
72
+ C C38 1 0.43348756 0.26954403 0.49136132 1 1.566184 0 0.206961 0.631177 0 4.190495 0
73
+ C C39 1 0.41396959 0.42859117 0.12147136 1 -0.011252 0 -0.011107 -0.070088 0 4.001793 0
74
+ C C40 1 0.48603080 0.49451514 0.64552742 1 0.01943 0 -0.013263 -0.080005 0 3.905914 0
75
+ C C41 1 0.51593168 0.51409540 0.35358836 1 -0.050075 0 -0.012938 -0.079022 0 3.928163 0
76
+ C C42 1 0.40276814 0.42548633 0.01968309 1 0.005283 0 0.00507 0.043154 0 3.972896 0
77
+ C C43 1 0.55641394 0.61333449 0.97688288 1 -0.040949 0 0.004242 0.040045 0 3.975955 0
78
+ C C44 1 0.56662923 0.61082843 0.02956513 1 0.01126 0 0.004885 0.043205 0 3.973135 0
79
+ C C45 1 0.40118876 0.42293062 0.96749330 1 -0.01065 0 0.004654 0.04071 0 3.975366 0
80
+ C C46 1 0.48771975 0.51808294 0.04965854 1 0.019169 0 0.003075 -0.003677 0 3.916207 0
81
+ C C47 1 0.47673279 0.51766583 0.94721458 1 0.053906 0 0.003502 -0.001856 0 3.914444 0
82
+ C C48 1 0.32456909 0.33971909 0.04153372 1 -0.012746 0 -0.083988 -0.126667 0 3.9772 0
83
+ C C49 1 0.56371556 0.73205614 0.50062282 1 1.540691 0 0.205426 0.630031 0 4.191576 0
84
+ C C50 1 0.62277639 0.70600342 0.95436349 1 -0.01259 0 -0.082399 -0.124593 0 3.975698 0
85
+ C C51 1 0.32937715 0.34127416 0.09154978 1 -0.030052 0 -0.06869 -0.06885 0 3.977759 0
86
+ C C52 1 0.61689604 0.70517416 0.90426590 1 -0.055185 0 -0.069103 -0.07135 0 3.977362 0
87
+ C C53 1 0.49042256 0.49663779 0.59238141 1 1.556546 0 0.218656 0.605456 0 4.160084 0
88
+ C C54 1 0.51550395 0.50525311 0.40679237 1 1.578954 0 0.215993 0.602134 0 4.174333 0
89
+ C C55 1 0.32815201 0.33046085 0.93651098 1 -0.061303 0 -0.082235 -0.125686 0 3.975871 0
90
+ C C56 1 0.65205309 0.69588974 0.06125415 1 -0.065199 0 -0.082825 -0.125907 0 3.975129 0
91
+ C C57 1 0.40509033 0.13789355 0.48591143 1 -0.114133 0 -0.089068 -0.224563 0 3.873716 0
92
+ C C58 1 0.59272987 0.86348758 0.49853894 1 -0.041115 0 -0.090726 -0.227977 0 3.880601 0
93
+ C C59 1 0.50952628 0.06497567 0.48984732 1 0.034804 0 -0.072523 -0.028282 0 4.027265 0
94
+ C C60 1 0.47279400 0.51656186 0.89600159 1 -0.041727 0 0.003597 0.037822 0 3.99976 0
95
+ C C61 1 0.48817037 0.93665959 0.48897227 1 -0.099865 0 -0.07379 -0.031551 0 4.024328 0
96
+ C C62 1 0.07491073 0.49285027 0.50174614 1 0.674622 0 0.121107 0.17067 0 3.873639 0
97
+ C C63 1 0.92633135 0.51003613 0.49676557 1 0.719093 0 0.119883 0.168392 0 3.871076 0
98
+ C C64 1 0.39439785 0.41642540 0.81327246 1 1.366763 0 0.23976 0.431704 0 4.105697 0
99
+ C C65 1 0.59129416 0.60685773 0.18486134 1 1.352953 0 0.241021 0.437503 0 4.104286 0
100
+ C C66 1 0.54461962 0.61046286 0.82233931 1 1.342589 0 0.240435 0.431946 0 4.103539 0
101
+ C C67 1 0.41738635 0.42714645 0.17435350 1 1.305979 0 0.239764 0.436235 0 4.10812 0
102
+ C C68 1 0.40697124 0.58868997 0.71203055 1 -0.006966 0 -0.088095 -0.158549 0 3.997177 0
103
+ C C69 1 0.57445785 0.42534891 0.28230968 1 0.029243 0 -0.08936 -0.160387 0 3.999879 0
104
+ C C70 1 0.41243187 0.58123259 0.66301552 1 -0.012592 0 -0.085311 -0.084261 0 4.00139 0
105
+ C C71 1 0.49428856 0.51770784 0.10103126 1 -0.050237 0 0.003377 0.035622 0 4.003175 0
106
+ C C72 1 0.57730063 0.42544440 0.33199844 1 0.014354 0 -0.085311 -0.085325 0 4.005438 0
107
+ C C73 1 0.55374934 0.41063192 0.67753713 1 0.007838 0 0.00552 0.129283 0 3.916985 0
108
+ C C74 1 0.45459405 0.60766466 0.32578948 1 0.039334 0 0.003606 0.122917 0 3.923895 0
109
+ C C75 1 0.54520103 0.41819848 0.72653735 1 -0.034095 0 -0.086154 -0.21288 0 3.945026 0
110
+ C C76 1 0.45462891 0.60722103 0.27597334 1 -0.029764 0 -0.08557 -0.211453 0 3.942017 0
111
+ C C77 1 0.47405022 0.50624877 0.74359226 1 0.281726 0 0.085266 0.196038 0 4.033803 0
112
+ C C78 1 0.51204387 0.51667482 0.25459712 1 0.249954 0 0.086352 0.200023 0 4.039891 0
113
+ C C79 1 0.62671427 0.31005806 0.66075119 1 -0.011116 0 -0.163072 -0.204305 0 3.961375 0
114
+ C C80 1 0.52484827 0.21011812 0.63251494 1 0.022083 0 -0.164487 -0.084164 0 3.951781 0
115
+ C C81 1 0.60122596 0.10876406 0.61648781 1 -0.065678 0 -0.248189 -0.354894 0 3.986879 0
116
+ C C82 1 0.39762242 0.42097758 0.86615540 1 -0.037112 0 -0.011581 -0.073669 0 4.002018 0
117
+ C C83 1 0.39159111 0.70747048 0.34774109 1 -0.010548 0 -0.160796 -0.195965 0 3.951104 0
118
+ C C84 1 0.23249863 0.68628889 0.34286300 1 -0.007566 0 -0.166209 -0.087468 0 3.954636 0
119
+ C C85 1 0.17452906 0.78456300 0.36882127 1 -0.030859 0 -0.246756 -0.358255 0 3.989137 0
120
+ C C86 1 0.58132641 0.60629198 0.13157465 1 -0.011697 0 -0.010807 -0.069356 0 3.996546 0
121
+ C C87 1 0.32646602 0.32905839 0.88669192 1 0.035024 0 -0.067491 -0.06595 0 3.972671 0
122
+ C C88 1 0.65998633 0.69362879 0.11144542 1 0.017425 0 -0.06768 -0.067919 0 3.971302 0
123
+ C C89 1 0.54428228 0.61088992 0.87502113 1 -0.00983 0 -0.01127 -0.069905 0 3.998108 0
124
+ N N90 1 0.47056157 0.51140792 0.79469121 1 -1.178494 0 -0.227912 -0.202701 0 3.559841 0
125
+ N N91 1 0.50675075 0.51720249 0.20288409 1 -1.19328 0 -0.230452 -0.222316 0 3.587631 0
126
+ N N92 1 0.15227133 0.54396621 0.47492647 1 -1.173121 0 -0.423593 -0.359191 0 3.223233 0
127
+ N N93 1 0.84941022 0.45881296 0.52372922 1 -1.159557 0 -0.42314 -0.36066 0 3.22241 0
128
+ O O94 1 0.56115148 0.31189840 0.49993616 1 -1.166718 0 -0.3253 -0.56322 0 2.325825 0
129
+ O O95 1 0.66849227 0.68081785 0.21244486 1 -1.102466 0 -0.283968 -0.442243 0 2.061713 0
130
+ O O96 1 0.34657286 0.35234484 0.19298232 1 -1.090649 0 -0.282934 -0.440912 0 2.065589 0
131
+ O O97 1 0.60688838 0.69067414 0.80326393 1 -1.100408 0 -0.283051 -0.442049 0 2.067606 0
132
+ O O98 1 0.43576727 0.69048420 0.49183426 1 -1.174954 0 -0.32592 -0.566007 0 2.333294 0
133
+ O O99 1 0.32778600 0.33078099 0.48758616 1 -1.150378 0 -0.328738 -0.561486 0 2.26549 0
134
+ O O100 1 0.66900433 0.67016984 0.51119054 1 -1.161389 0 -0.325918 -0.5555 0 2.265185 0
135
+ O O101 1 0.60735044 0.48444538 0.58070871 1 -1.165716 0 -0.314475 -0.542353 0 2.316165 0
136
+ O O102 1 0.39716464 0.50666741 0.41865046 1 -1.160683 0 -0.310054 -0.538927 0 2.331824 0
137
+ O O103 1 0.37682450 0.51322174 0.56280794 1 -1.169034 0 -0.320899 -0.570237 0 2.317882 0
138
+ O O104 1 0.63178914 0.49541031 0.43574423 1 -1.17424 0 -0.319868 -0.564583 0 2.303334 0
139
+ O O105 1 0.32988043 0.33461948 0.78646006 1 -1.108666 0 -0.283156 -0.441764 0 2.068201 0
qmof_database/relaxed_structures/qmof-17a47b2.cif ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH38C31(N2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.05805664
5
+ _cell_length_b 16.83655635
6
+ _cell_length_c 17.72282466
7
+ _cell_angle_alpha 90.31924769
8
+ _cell_angle_beta 92.70503214
9
+ _cell_angle_gamma 95.50659827
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH38C31(N2O)4
12
+ _chemical_formula_sum 'Zn2 H76 C62 N16 O8'
13
+ _cell_volume 5060.58029335
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 0.50129216 0.40925461 0.50359824 1 1.300944 0 0.683237 0.861551 0 2.309205 0
35
+ Zn Zn1 1 0.49047841 0.58908323 0.49666594 1 1.297988 0 0.680775 0.857558 0 2.312023 0
36
+ H H2 1 0.11198466 0.39923362 0.35096313 1 0.005852 0 0.093732 0.107335 0 1.019995 0
37
+ H H3 1 0.91369333 0.60705029 0.51462834 1 0.021764 0 0.090898 0.103515 0 1.021713 0
38
+ H H4 1 0.84044013 0.44382763 0.33136689 1 0.030031 0 0.094022 0.107173 0 1.016297 0
39
+ H H5 1 0.08870080 0.52094127 0.56164173 1 0.012066 0 0.093027 0.106419 0 1.017133 0
40
+ H H6 1 0.57580641 0.39814457 0.73779366 1 0.059005 0 0.099197 0.117769 0 1.022811 0
41
+ H H7 1 0.49865253 0.62403232 0.27027166 1 0.085147 0 0.101321 0.124548 0 1.005075 0
42
+ H H8 1 0.20472136 0.55148970 0.64138263 1 0.425457 0 0.307315 0.3015 0 0.945353 0
43
+ H H9 1 0.29859306 0.55242817 0.60828337 1 0.452093 0 0.298775 0.305501 0 0.98244 0
44
+ H H10 1 0.63115204 0.43464566 0.36756398 1 0.497117 0 0.288372 0.292813 0 1.01246 0
45
+ H H11 1 0.70003697 0.41699814 0.30425419 1 0.422228 0 0.302456 0.296343 0 0.94845 0
46
+ H H12 1 0.24444206 0.07259718 0.34239514 1 -0.000843 0 0.086076 0.111155 0 1.000503 0
47
+ H H13 1 0.28203251 0.98110298 0.36646648 1 0.040273 0 0.083282 0.110206 0 1.010141 0
48
+ H H14 1 0.20609298 0.01644776 0.41905002 1 0.047042 0 0.089552 0.117163 0 0.997855 0
49
+ H H15 1 0.33392984 0.04337431 0.49396130 1 0.021834 0 0.087355 0.076185 0 0.983563 0
50
+ H H16 1 0.29883951 0.13375269 0.46601138 1 0.045221 0 0.092465 0.083173 0 0.975109 0
51
+ H H17 1 0.38898683 0.13504246 0.35345571 1 0.034612 0 0.097124 0.093074 0 0.979855 0
52
+ H H18 1 0.42734562 0.04967659 0.38953866 1 0.030441 0 0.093486 0.091134 0 1.005967 0
53
+ H H19 1 0.69895220 0.93525930 0.75017119 1 0.027047 0 0.086263 0.112226 0 1.001371 0
54
+ H H20 1 0.77351091 0.94502622 0.68334989 1 0.009177 0 0.086007 0.111264 0 1.002485 0
55
+ H H21 1 0.72949958 0.03057672 0.71343375 1 0.006598 0 0.085907 0.114489 0 1.002505 0
56
+ H H22 1 0.67420350 0.98553454 0.58440172 1 0.012813 0 0.089262 0.07409 0 0.992914 0
57
+ H H23 1 0.59991022 0.97653901 0.65169169 1 0.001015 0 0.090997 0.083979 0 0.983802 0
58
+ H H24 1 0.62844095 0.83124092 0.66781107 1 0.055122 0 0.096435 0.092265 0 0.987026 0
59
+ H H25 1 0.69296816 0.84388838 0.59434821 1 0.028529 0 0.098271 0.091243 0 0.963772 0
60
+ H H26 1 0.35537932 0.23719305 0.39336558 1 0.447815 0 0.302856 0.299869 0 0.962019 0
61
+ H H27 1 0.38317165 0.32666854 0.43586562 1 0.499561 0 0.29391 0.306967 0 1.022135 0
62
+ H H28 1 0.65851783 0.72061660 0.60564446 1 0.413353 0 0.299426 0.29212 0 0.972046 0
63
+ H H29 1 0.58256846 0.64604860 0.60527251 1 0.491934 0 0.292922 0.309847 0 1.013213 0
64
+ H H30 1 0.73847159 0.43117619 0.62753661 1 0.041385 0 0.082869 0.113761 0 1.012702 0
65
+ H H31 1 0.76546482 0.34659962 0.67870195 1 0.011033 0 0.076679 0.09707 0 1.012441 0
66
+ H H32 1 0.81989741 0.38138791 0.60031754 1 0.041533 0 0.085022 0.113244 0 1.021325 0
67
+ H H33 1 0.72969438 0.26114598 0.56051125 1 -0.018828 0 0.079093 0.051418 0 1.024382 0
68
+ H H34 1 0.70127070 0.34616711 0.51281951 1 0.057861 0 0.091524 0.097412 0 0.998912 0
69
+ H H35 1 0.59955932 0.36459550 0.60620723 1 0.082387 0 0.10037 0.113752 0 1.041939 0
70
+ H H36 1 0.62415565 0.27936019 0.65524901 1 0.013001 0 0.092014 0.090456 0 0.984573 0
71
+ H H37 1 0.23122676 0.71193969 0.34748799 1 0.00943 0 0.077791 0.095823 0 1.016969 0
72
+ H H38 1 0.24491898 0.61520828 0.38261909 1 0.042474 0 0.085758 0.118095 0 1.008903 0
73
+ H H39 1 0.17680818 0.67293368 0.42426627 1 0.036069 0 0.086832 0.11654 0 1.01305 0
74
+ H H40 1 0.30082187 0.67505240 0.50601386 1 0.064266 0 0.088548 0.089949 0 1.0091 0
75
+ H H41 1 0.28660244 0.77163106 0.47348007 1 -0.028858 0 0.078522 0.054942 0 1.00388 0
76
+ H H42 1 0.37934445 0.74671495 0.36632151 1 0.037901 0 0.094791 0.097206 0 0.977305 0
77
+ H H43 1 0.39461727 0.65475053 0.40745088 1 0.081559 0 0.101434 0.118986 0 1.026648 0
78
+ H H44 1 0.67139803 0.17253007 0.61527837 1 0.444071 0 0.299658 0.295719 0 0.966071 0
79
+ H H45 1 0.62832979 0.08034929 0.59197422 1 0.455171 0 0.282831 0.268317 0 1.044573 0
80
+ H H46 1 0.40966104 0.94317126 0.44293489 1 0.407022 0 0.28507 0.271465 0 1.026129 0
81
+ H H47 1 0.35317832 0.85869294 0.41547279 1 0.421306 0 0.299923 0.289772 0 0.977362 0
82
+ H H48 1 0.81664897 0.62938422 0.60174756 1 0.398119 0 0.29824 0.287398 0 0.953075 0
83
+ H H49 1 0.72066790 0.59929267 0.58819728 1 0.399495 0 0.296188 0.287158 0 0.963811 0
84
+ H H50 1 0.24115632 0.39514087 0.30933161 1 0.428335 0 0.303842 0.295074 0 0.945548 0
85
+ H H51 1 0.32439475 0.41692339 0.36462422 1 0.457465 0 0.299264 0.30043 0 0.965574 0
86
+ H H52 1 0.03901820 0.71486073 0.27445860 1 0.039275 0 0.080739 0.103774 0 1.008218 0
87
+ H H53 1 0.10809093 0.64681015 0.25275353 1 0.002925 0 0.082151 0.108271 0 1.012888 0
88
+ H H54 1 0.02797809 0.66032632 0.18788305 1 0.027374 0 0.081742 0.105143 0 1.010635 0
89
+ H H55 1 0.00232347 0.53192645 0.25962429 1 0.007721 0 0.081671 0.066981 0 0.982358 0
90
+ H H56 1 0.93219033 0.59878693 0.27918237 1 0.021597 0 0.084547 0.073406 0 0.98597 0
91
+ H H57 1 0.00844342 0.64252753 0.39817521 1 0.010566 0 0.086567 0.081875 0 0.983789 0
92
+ H H58 1 0.08075333 0.57737681 0.37866521 1 0.018435 0 0.089129 0.08667 0 1.031663 0
93
+ H H59 1 0.92741290 0.23847261 0.54505905 1 0.012517 0 0.079966 0.103182 0 1.008476 0
94
+ H H60 1 0.84471155 0.25655296 0.48525571 1 0.008359 0 0.082732 0.111175 0 1.01879 0
95
+ H H61 1 0.90863784 0.18515777 0.45823905 1 -0.004207 0 0.080306 0.102455 0 1.013472 0
96
+ H H62 1 0.93427677 0.31430443 0.38692842 1 0.011092 0 0.082421 0.067581 0 0.985979 0
97
+ H H63 1 0.01791149 0.29370773 0.44314362 1 0.007591 0 0.083108 0.07208 0 0.98989 0
98
+ H H64 1 0.98177228 0.38612529 0.54361010 1 0.029373 0 0.086109 0.080953 0 0.987631 0
99
+ H H65 1 0.89572929 0.40516891 0.48912440 1 0.015214 0 0.089696 0.090247 0 1.023696 0
100
+ H H66 1 0.60844005 0.39798759 0.94419204 1 0.427506 0 0.290324 0.283625 0 0.987554 0
101
+ H H67 1 0.61371348 0.34337238 0.86372793 1 0.429373 0 0.303295 0.298003 0 0.947077 0
102
+ H H68 1 0.56024687 0.65843673 0.07927107 1 0.407037 0 0.289998 0.277999 0 0.978566 0
103
+ H H69 1 0.53637960 0.70181417 0.15968729 1 0.418312 0 0.301523 0.294829 0 0.945347 0
104
+ H H70 1 0.45276661 0.62824188 0.67661888 1 0.457927 0 0.291875 0.297572 0 0.985316 0
105
+ H H71 1 0.42803004 0.66978692 0.75795394 1 0.405098 0 0.292847 0.27397 0 0.982748 0
106
+ H H72 1 0.53908023 0.31358124 0.23561349 1 0.415946 0 0.292673 0.278994 0 0.963288 0
107
+ H H73 1 0.49911467 0.34870618 0.31321281 1 0.455598 0 0.285535 0.296719 0 1.005151 0
108
+ H H74 1 0.45436662 0.68013694 0.86758935 1 0.40391 0 0.296598 0.277405 0 0.97152 0
109
+ H H75 1 0.47002013 0.62635675 0.94605508 1 0.458823 0 0.29013 0.285241 0 0.983353 0
110
+ H H76 1 0.48899304 0.31795887 0.12379071 1 0.420403 0 0.295511 0.283665 0 0.966038 0
111
+ H H77 1 0.51721673 0.37455338 0.04973591 1 0.443679 0 0.287638 0.277206 0 0.985552 0
112
+ C C78 1 0.49137735 0.49489766 0.35281933 1 1.518011 0 0.211466 0.594122 0 4.154491 0
113
+ C C79 1 0.50421133 0.49514879 0.64728413 1 1.54273 0 0.220974 0.619064 0 4.128046 0
114
+ C C80 1 0.34337319 0.48192623 0.49441082 1 1.539716 0 0.216737 0.626015 0 4.141152 0
115
+ C C81 1 0.64467724 0.52449145 0.48283206 1 1.535967 0 0.211758 0.617897 0 4.170743 0
116
+ C C82 1 0.25669204 0.47221881 0.48134502 1 0.007666 0 -0.050524 -0.294521 0 3.907442 0
117
+ C C83 1 0.72793985 0.52788018 0.45917440 1 0.05016 0 -0.046624 -0.269773 0 3.907259 0
118
+ C C84 1 0.20821243 0.50509008 0.53437219 1 0.387899 0 0.102205 0.326371 0 4.112749 0
119
+ C C85 1 0.74635600 0.48089627 0.39716609 1 0.417026 0 0.09659 0.311747 0 4.108978 0
120
+ C C86 1 0.12602558 0.49546174 0.52136740 1 0.00017 0 -0.131632 -0.316789 0 3.993438 0
121
+ C C87 1 0.82558426 0.48198658 0.37750940 1 -0.035447 0 -0.12677 -0.305141 0 3.991436 0
122
+ C C88 1 0.09144136 0.45866099 0.45552600 1 0.035719 0 -0.006323 0.131919 0 4.088236 0
123
+ C C89 1 0.88534174 0.52634817 0.42008754 1 0.001415 0 -0.011541 0.118698 0 4.091696 0
124
+ C C90 1 0.13869002 0.42726015 0.40284317 1 -0.004073 0 -0.132746 -0.320154 0 4.00784 0
125
+ C C91 1 0.86643474 0.57416280 0.48028102 1 -0.036861 0 -0.133134 -0.313132 0 4.007456 0
126
+ C C92 1 0.22108177 0.43257381 0.41559767 1 0.388718 0 0.093677 0.307659 0 4.109649 0
127
+ C C93 1 0.78817438 0.57469414 0.50052555 1 0.339455 0 0.084367 0.295012 0 4.11898 0
128
+ C C94 1 0.00395516 0.45756937 0.44573799 1 -0.001053 0 -0.016998 -0.0034 0 3.9122 0
129
+ C C95 1 0.97083856 0.51849179 0.41119280 1 -0.085161 0 -0.014334 0.002101 0 3.920126 0
130
+ C C96 1 0.56541819 0.44970589 0.84824615 1 0.361462 0 0.079896 0.251675 0 4.139359 0
131
+ C C97 1 0.51952632 0.58046030 0.15894422 1 0.394748 0 0.078148 0.243851 0 4.124515 0
132
+ C C98 1 0.55289106 0.44531303 0.77013948 1 0.047452 0 -0.124014 -0.255459 0 4.034671 0
133
+ C C99 1 0.50453903 0.57196930 0.23490412 1 -0.026613 0 -0.11987 -0.242234 0 4.025794 0
134
+ C C100 1 0.51235695 0.50235548 0.73115473 1 0.023975 0 -0.033681 -0.118136 0 4.015607 0
135
+ C C101 1 0.49961759 0.49671024 0.26967017 1 -0.002411 0 -0.039736 -0.138228 0 4.029015 0
136
+ C C102 1 0.48136562 0.56545162 0.76917661 1 0.37263 0 0.070526 0.146221 0 4.075854 0
137
+ C C103 1 0.50772169 0.42684815 0.22713809 1 0.400869 0 0.072482 0.153032 0 4.067752 0
138
+ C C104 1 0.49071761 0.56867572 0.84873369 1 0.429345 0 0.085135 0.162885 0 4.057852 0
139
+ C C105 1 0.51901994 0.43462595 0.14898790 1 0.412981 0 0.082377 0.159052 0 4.054903 0
140
+ C C106 1 0.53256802 0.51129801 0.88795025 1 0.187291 0 -0.032832 -0.080857 0 4.115858 0
141
+ C C107 1 0.52609183 0.51054101 0.11500662 1 0.139684 0 -0.028925 -0.070493 0 4.115472 0
142
+ C C108 1 0.53744744 0.51352128 0.96741712 1 -0.05351 0 -0.054652 -0.105914 0 4.19128 0
143
+ C C109 1 0.53515895 0.51518620 0.03654588 1 -0.470134 0 -0.055692 -0.106284 0 4.177615 0
144
+ C C110 1 0.45872929 0.15440778 0.45705803 1 0.050371 0 -0.017317 -0.067878 0 3.931917 0
145
+ C C111 1 0.57060875 0.83513427 0.56072689 1 0.032161 0 -0.010493 -0.05604 0 3.886203 0
146
+ C C112 1 0.45565863 0.23793607 0.46052221 1 0.903214 0 0.209601 0.367229 0 4.085831 0
147
+ C C113 1 0.55499540 0.75083063 0.55683908 1 0.916337 0 0.208735 0.369002 0 4.066358 0
148
+ C C114 1 0.56350595 0.25370863 0.54952887 1 0.479996 0 0.110451 0.175891 0 3.921484 0
149
+ C C115 1 0.44698185 0.75718766 0.47024188 1 0.578503 0 0.105169 0.164888 0 3.945865 0
150
+ C C116 1 0.56799430 0.17095799 0.55175287 1 0.441191 0 0.087512 0.142801 0 4.064852 0
151
+ C C117 1 0.45717585 0.84092457 0.47197365 1 0.303649 0 0.088428 0.144567 0 4.049008 0
152
+ C C118 1 0.51490304 0.12054917 0.50421392 1 0.081741 0 -0.00459 0.017759 0 4.106213 0
153
+ C C119 1 0.52090102 0.88098931 0.51724142 1 0.181196 0 -0.002585 0.018128 0 4.087078 0
154
+ C C120 1 0.51893466 0.03686551 0.50710991 1 0.078765 0 -0.033795 -0.086716 0 4.081247 0
155
+ C C121 1 0.52626025 0.96561352 0.51563266 1 -0.50442 0 -0.031774 -0.078814 0 4.084434 0
156
+ C C122 1 0.40064554 0.10359662 0.40662970 1 -0.014559 0 -0.160258 -0.18221 0 3.977466 0
157
+ C C123 1 0.32211215 0.07981652 0.44398041 1 -0.038827 0 -0.165136 -0.099171 0 3.96306 0
158
+ C C124 1 0.26033892 0.03496632 0.39022190 1 -0.082389 0 -0.243768 -0.35251 0 3.979976 0
159
+ C C125 1 0.63805911 0.86465517 0.61501585 1 -0.043086 0 -0.154413 -0.159761 0 3.962352 0
160
+ C C126 1 0.65444965 0.95291087 0.63485999 1 0.022644 0 -0.16752 -0.095761 0 3.965327 0
161
+ C C127 1 0.71764633 0.96687206 0.69890479 1 -0.034543 0 -0.243149 -0.355263 0 3.977428 0
162
+ C C128 1 0.62137731 0.30624470 0.59856347 1 0.011302 0 -0.165025 -0.228515 0 3.938362 0
163
+ C C129 1 0.70508931 0.31870925 0.56878254 1 -0.010518 0 -0.168149 -0.094072 0 3.950404 0
164
+ C C130 1 0.76043524 0.37224181 0.62184269 1 -0.087493 0 -0.246659 -0.346694 0 3.969852 0
165
+ C C131 1 0.38142228 0.71557234 0.42094534 1 -0.034417 0 -0.164136 -0.231943 0 3.942411 0
166
+ C C132 1 0.29970676 0.71176352 0.45498845 1 -0.009127 0 -0.168792 -0.088884 0 3.950899 0
167
+ C C133 1 0.23459339 0.67622402 0.39920035 1 -0.076866 0 -0.246596 -0.348053 0 3.962258 0
168
+ C C134 1 0.01759547 0.58485373 0.37148347 1 0.002753 0 -0.16364 -0.190331 0 3.978978 0
169
+ C C135 1 0.99513241 0.58972649 0.28672942 1 -0.005197 0 -0.166275 -0.082878 0 3.957346 0
170
+ C C136 1 0.04516480 0.65648671 0.24820422 1 -0.077085 0 -0.247028 -0.35418 0 3.992685 0
171
+ C C137 1 0.95695912 0.39092432 0.48529849 1 -0.000558 0 -0.1642 -0.190085 0 3.973524 0
172
+ C C138 1 0.95687021 0.30934316 0.44585156 1 -0.00069 0 -0.166627 -0.084305 0 3.960234 0
173
+ C C139 1 0.90674608 0.24363336 0.48564964 1 -0.031674 0 -0.247073 -0.352744 0 3.989457 0
174
+ N N140 1 0.50805678 0.28589254 0.50476097 1 -1.225443 0 -0.326391 -0.349791 0 3.421784 0
175
+ N N141 1 0.49590193 0.71344180 0.51169864 1 -1.201773 0 -0.326275 -0.353347 0 3.438305 0
176
+ N N142 1 0.23948645 0.54723607 0.59723560 1 -1.216773 0 -0.598384 -0.628375 0 3.362143 0
177
+ N N143 1 0.68908035 0.43104922 0.35808189 1 -1.268273 0 -0.606671 -0.632829 0 3.342819 0
178
+ N N144 1 0.40056566 0.27367405 0.41692608 1 -1.252904 0 -0.600446 -0.650179 0 3.341724 0
179
+ N N145 1 0.59936699 0.70589129 0.60373590 1 -1.210266 0 -0.611285 -0.664047 0 3.35593 0
180
+ N N146 1 0.62037117 0.13830896 0.60224303 1 -1.241189 0 -0.608779 -0.618028 0 3.359306 0
181
+ N N147 1 0.40839995 0.88488052 0.42734421 1 -1.163522 0 -0.608263 -0.617437 0 3.371549 0
182
+ N N148 1 0.77070080 0.62045614 0.56305654 1 -1.163016 0 -0.607165 -0.628081 0 3.282542 0
183
+ N N149 1 0.26586065 0.39875198 0.36254847 1 -1.248372 0 -0.604013 -0.621415 0 3.307608 0
184
+ N N150 1 0.61150830 0.39809001 0.88714386 1 -1.228012 0 -0.605695 -0.625851 0 3.324115 0
185
+ N N151 1 0.52420483 0.65477929 0.12351242 1 -1.172143 0 -0.608096 -0.625836 0 3.296216 0
186
+ N N152 1 0.43589260 0.61850879 0.73039918 1 -1.202412 0 -0.613454 -0.610918 0 3.309298 0
187
+ N N153 1 0.49965739 0.34929423 0.25562655 1 -1.203101 0 -0.618296 -0.626057 0 3.318055 0
188
+ N N154 1 0.45486005 0.62472737 0.88977776 1 -1.232804 0 -0.602584 -0.602157 0 3.332511 0
189
+ N N155 1 0.52479754 0.36562981 0.10632699 1 -1.23475 0 -0.608302 -0.610746 0 3.315855 0
190
+ O O156 1 0.51075955 0.43242674 0.38781769 1 -1.185039 0 -0.313434 -0.561772 0 2.381897 0
191
+ O O157 1 0.51354995 0.56017025 0.60986173 1 -1.204377 0 -0.318289 -0.584576 0 2.429308 0
192
+ O O158 1 0.46771014 0.55558876 0.38504989 1 -1.182558 0 -0.316978 -0.549733 0 2.351826 0
193
+ O O159 1 0.49013339 0.42621960 0.61753225 1 -1.163921 0 -0.309231 -0.528346 0 2.305458 0
194
+ O O160 1 0.38256807 0.42293280 0.47919738 1 -1.190813 0 -0.313816 -0.566038 0 2.389451 0
195
+ O O161 1 0.60874926 0.58707760 0.47617050 1 -1.157241 0 -0.314771 -0.540991 0 2.303075 0
196
+ O O162 1 0.37558119 0.54893718 0.52012051 1 -1.181729 0 -0.312288 -0.546324 0 2.329312 0
197
+ O O163 1 0.61571523 0.45782966 0.50841031 1 -1.176653 0 -0.314117 -0.552875 0 2.376027 0
qmof_database/relaxed_structures/qmof-18c41a2.cif ADDED
@@ -0,0 +1,273 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH9C14NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.23189794
5
+ _cell_length_b 13.95592670
6
+ _cell_length_c 25.70254820
7
+ _cell_angle_alpha 89.99938150
8
+ _cell_angle_beta 90.06556939
9
+ _cell_angle_gamma 89.99988489
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH9C14NO5
12
+ _chemical_formula_sum 'Cu8 H72 C112 N8 O40'
13
+ _cell_volume 4746.31677200
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
+ Cu Cu0 1 0.94048609 0.82644305 0.21030754 1 1.077815 0.5819 0.686414 0.768943 0.745046 2.398375 0.583
35
+ Cu Cu1 1 0.44044804 0.67354286 0.78968760 1 1.077243 0.582695 0.687464 0.770247 0.74625 2.402109 0.583
36
+ Cu Cu2 1 0.05950442 0.82645669 0.28969259 1 1.075653 0.581015 0.6863 0.768874 0.743984 2.398386 0.582
37
+ Cu Cu3 1 0.55956761 0.67354139 0.71030628 1 1.079255 0.582767 0.687453 0.770298 0.746262 2.401885 0.583
38
+ Cu Cu4 1 0.05965808 0.17353270 0.78966529 1 1.076535 0.582439 0.68708 0.769618 0.745937 2.400855 0.583
39
+ Cu Cu5 1 0.55996044 0.32656617 0.21010789 1 1.072334 0.5508 0.684683 0.76541 0.701946 2.403948 0.548
40
+ Cu Cu6 1 0.94034733 0.17353984 0.71032996 1 1.07875 0.582515 0.686973 0.769307 0.74593 2.40111 0.583
41
+ Cu Cu7 1 0.43997680 0.32654615 0.28993911 1 1.073746 -0.548959 0.68421 0.764003 -0.783496 2.405028 -0.546
42
+ H H8 1 0.78968080 0.66826139 0.66857482 1 0.089206 -8.9e-05 0.126543 0.096739 -5.9e-05 0.959145 0.0
43
+ H H9 1 0.28945005 0.83169542 0.33144656 1 0.092152 -8.9e-05 0.12665 0.097182 -5.9e-05 0.959459 0.0
44
+ H H10 1 0.21031900 0.66826748 0.83142414 1 0.08925 -9e-05 0.126537 0.096692 -5.9e-05 0.959209 0.0
45
+ H H11 1 0.71055406 0.83170023 0.16855315 1 0.092238 -8.8e-05 0.126682 0.097212 -5.8e-05 0.9594 0.0
46
+ H H12 1 0.21020952 0.33170648 0.33147458 1 0.0898 6.8e-05 0.126746 0.096952 4.5e-05 0.959156 0.0
47
+ H H13 1 0.71052634 0.16828679 0.66852350 1 0.092593 -8.9e-05 0.126756 0.09727 -5.9e-05 0.959324 0.0
48
+ H H14 1 0.78977981 0.33170684 0.16853350 1 0.089445 -6.8e-05 0.126695 0.09692 -4.9e-05 0.959201 0.0
49
+ H H15 1 0.28948059 0.16827839 0.83147606 1 0.092498 -8.9e-05 0.12672 0.097239 -5.9e-05 0.959292 0.0
50
+ H H16 1 0.50802950 0.67732516 0.59947449 1 0.134388 -0.000121 0.11539 0.087584 -8.1e-05 1.003302 0.0
51
+ H H17 1 0.00798755 0.82265582 0.40034202 1 0.133748 -0.00012 0.115414 0.08798 -8e-05 1.00355 0.0
52
+ H H18 1 0.49197405 0.67732433 0.90052208 1 0.134291 -0.000121 0.115381 0.087639 -8.1e-05 1.003219 0.0
53
+ H H19 1 0.99201279 0.82265790 0.09965502 1 0.133489 -0.00012 0.115383 0.087885 -8e-05 1.003542 0.0
54
+ H H20 1 0.49184119 0.32266349 0.40059319 1 0.135183 7.6e-05 0.11551 0.087921 5.8e-05 1.003593 0.0
55
+ H H21 1 0.99199112 0.17732208 0.59964633 1 0.13267 -0.00012 0.115231 0.087578 -8.1e-05 1.003656 0.0
56
+ H H22 1 0.50814816 0.32266002 0.09941611 1 0.134955 -7.9e-05 0.11542 0.087721 -6.5e-05 1.003518 0.0
57
+ H H23 1 0.00801428 0.17732144 0.90035551 1 0.132721 -0.000121 0.11522 0.087623 -8.1e-05 1.003604 0.0
58
+ H H24 1 0.86273534 0.68993368 0.39571775 1 0.094397 0.000379 0.103058 0.114161 0.000289 1.042919 0.0
59
+ H H25 1 0.36271315 0.80995277 0.60428819 1 0.097637 0.00037 0.103224 0.114129 0.000287 1.043299 0.0
60
+ H H26 1 0.13730762 0.68997380 0.10428086 1 0.09364 0.000367 0.102991 0.114113 0.000284 1.042712 0.0
61
+ H H27 1 0.63728482 0.80995248 0.89570877 1 0.097603 0.00037 0.103222 0.11407 0.000287 1.043369 0.0
62
+ H H28 1 0.13720621 0.30981564 0.60418187 1 0.101236 0.000371 0.102729 0.113376 0.000287 1.044201 0.0
63
+ H H29 1 0.63693518 0.19013118 0.39562302 1 0.09296 -0.000263 0.103039 0.113811 -0.00027 1.043781 0.0
64
+ H H30 1 0.86280269 0.30981565 0.89582074 1 0.101107 0.000369 0.102768 0.113453 0.000286 1.044082 0.0
65
+ H H31 1 0.36300608 0.19018736 0.10436954 1 0.099223 0.000256 0.102955 0.113737 0.00024 1.044053 0.0
66
+ H H32 1 0.61590337 0.48626345 0.39653846 1 0.104993 -0.000152 0.109611 0.128477 -0.000157 0.997938 0.0
67
+ H H33 1 0.11613147 0.01388978 0.60330194 1 0.102847 0.000258 0.109332 0.128136 0.000176 0.998304 0.0
68
+ H H34 1 0.38405462 0.48621212 0.10344731 1 0.104254 0.000115 0.109623 0.128356 0.000116 0.997867 0.0
69
+ H H35 1 0.88387202 0.01387970 0.89669852 1 0.102687 0.000258 0.10936 0.128111 0.000175 0.998388 0.0
70
+ H H36 1 0.38375635 0.51376605 0.60342178 1 0.104206 0.00026 0.109382 0.127953 0.000177 0.998728 0.0
71
+ H H37 1 0.88372163 0.98644568 0.39657509 1 0.095958 0.000286 0.109411 0.128312 0.000189 0.999048 0.0
72
+ H H38 1 0.61625435 0.51377152 0.89657303 1 0.104055 0.000259 0.109441 0.128089 0.000177 0.998625 0.0
73
+ H H39 1 0.11630556 0.98640774 0.10341710 1 0.095616 0.000288 0.109242 0.128088 0.000191 0.999068 0.0
74
+ H H40 1 0.75288460 0.57288315 0.25181217 1 0.087803 0.000552 0.111964 0.129399 0.000431 0.990152 0.0
75
+ H H41 1 0.25324754 0.92680000 0.74812360 1 0.08892 0.000661 0.111872 0.129087 0.000471 0.989899 0.0
76
+ H H42 1 0.24713971 0.57288509 0.24817972 1 0.088102 0.000208 0.111887 0.129249 0.000104 0.990355 0.0
77
+ H H43 1 0.74676226 0.92680739 0.75187307 1 0.089224 0.000661 0.111913 0.129129 0.000471 0.989865 0.0
78
+ H H44 1 0.24689601 0.42689412 0.74811892 1 0.089446 0.000659 0.111863 0.129224 0.00047 0.9899 0.0
79
+ H H45 1 0.74644081 0.07327893 0.25176389 1 0.086263 0.000575 0.112286 0.129609 0.000437 0.990174 0.0
80
+ H H46 1 0.75311187 0.42689146 0.75187990 1 0.089364 0.000659 0.111867 0.129248 0.00047 0.989936 0.0
81
+ H H47 1 0.25357703 0.07326509 0.24822471 1 0.086656 8e-06 0.112246 0.129525 -6.9e-05 0.990372 0.0
82
+ H H48 1 0.77804495 0.72921171 0.46656010 1 0.076614 -3.3e-05 0.10943 0.080869 -3.1e-05 0.963558 0.0
83
+ H H49 1 0.27825093 0.77072076 0.53347520 1 0.075975 -3.4e-05 0.109542 0.080884 -3.3e-05 0.963562 0.0
84
+ H H50 1 0.22196013 0.72920722 0.03343632 1 0.076652 -5e-05 0.109445 0.080865 -4e-05 0.963561 0.0
85
+ H H51 1 0.72173881 0.77071604 0.96652354 1 0.075807 -3.4e-05 0.109534 0.08087 -3.3e-05 0.963725 0.0
86
+ H H52 1 0.22177123 0.27059207 0.53342625 1 0.075759 4.3e-05 0.109671 0.081192 9e-06 0.963667 0.0
87
+ H H53 1 0.72159402 0.22943915 0.46655045 1 0.074288 -3.1e-05 0.109577 0.08125 -9e-06 0.963482 0.0
88
+ H H54 1 0.77822112 0.27059871 0.96658048 1 0.075442 -3.1e-05 0.109617 0.081026 -3.1e-05 0.963709 0.0
89
+ H H55 1 0.27840158 0.22944315 0.03344968 1 0.074231 -3.2e-05 0.109579 0.081218 -2.9e-05 0.963527 0.0
90
+ H H56 1 0.86294950 0.63725695 0.48733225 1 0.050777 1e-06 0.106268 0.076186 -3e-06 0.961214 0.0
91
+ H H57 1 0.36308486 0.86272982 0.51282405 1 0.049806 1e-05 0.10644 0.076289 3e-06 0.960722 0.0
92
+ H H58 1 0.13704822 0.63726162 0.01266082 1 0.050487 -2e-06 0.106263 0.076202 -4e-06 0.961153 0.0
93
+ H H59 1 0.63690846 0.86272485 0.98717688 1 0.049664 1e-05 0.106415 0.076302 3e-06 0.960678 0.0
94
+ H H60 1 0.13688862 0.36261276 0.51266228 1 0.04899 3.2e-05 0.106333 0.076153 1.1e-05 0.961037 0.0
95
+ H H61 1 0.63683487 0.13734338 0.48717245 1 0.049488 8e-06 0.106484 0.076378 9e-06 0.960765 0.0
96
+ H H62 1 0.86310505 0.36261883 0.98734197 1 0.049095 1.2e-05 0.106283 0.076138 3e-06 0.960972 0.0
97
+ H H63 1 0.36316697 0.13734907 0.01283211 1 0.049504 -1e-05 0.106511 0.076448 -7e-06 0.960694 0.0
98
+ H H64 1 0.58248110 0.66719838 0.50979707 1 0.086864 -2.7e-05 0.109637 0.117697 -1.3e-05 0.995309 0.0
99
+ H H65 1 0.08268172 0.83274233 0.49009704 1 0.089205 -2.7e-05 0.109541 0.117577 -1.3e-05 0.995188 0.0
100
+ H H66 1 0.41752323 0.66719591 0.99019956 1 0.086881 -2.9e-05 0.109632 0.117737 -1.4e-05 0.995263 0.0
101
+ H H67 1 0.91731558 0.83273988 0.00989955 1 0.089153 -2.7e-05 0.109521 0.117577 -1.3e-05 0.995184 0.0
102
+ H H68 1 0.41732613 0.33276519 0.49028732 1 0.090928 2.8e-05 0.109595 0.117617 1.3e-05 0.995531 0.0
103
+ H H69 1 0.91733549 0.16721909 0.50988275 1 0.088878 -2.6e-05 0.109611 0.117515 -1.3e-05 0.995535 0.0
104
+ H H70 1 0.58266320 0.33276981 0.00972425 1 0.090262 -2.5e-05 0.10962 0.11774 -1.2e-05 0.995548 0.0
105
+ H H71 1 0.08267673 0.16722441 0.99011836 1 0.089039 -3e-05 0.109643 0.117583 -1.5e-05 0.995397 0.0
106
+ H H72 1 0.87703450 0.65840041 0.58223665 1 0.082588 -4e-05 0.109913 0.114883 -2e-05 0.994247 0.0
107
+ H H73 1 0.37705174 0.84155050 0.41788469 1 0.081709 -3.9e-05 0.109845 0.114988 -1.9e-05 0.993996 0.0
108
+ H H74 1 0.12296985 0.65839276 0.91776276 1 0.082652 -4e-05 0.109869 0.114821 -1.9e-05 0.994346 0.0
109
+ H H75 1 0.62294781 0.84154931 0.08211613 1 0.081723 -3.9e-05 0.109873 0.115011 -1.9e-05 0.993911 0.0
110
+ H H76 1 0.12281807 0.34158394 0.41784192 1 0.080176 3.4e-05 0.110188 0.115247 1.4e-05 0.994159 0.0
111
+ H H77 1 0.62293750 0.15841235 0.58208926 1 0.081595 -3.8e-05 0.109917 0.114971 -1.9e-05 0.994141 0.0
112
+ H H78 1 0.87716974 0.34158515 0.08217000 1 0.080445 -3.5e-05 0.110188 0.115211 -1.7e-05 0.994311 0.0
113
+ H H79 1 0.37706945 0.15841354 0.91791152 1 0.081467 -4e-05 0.109908 0.114906 -2e-05 0.994042 0.0
114
+ C C80 1 0.74661096 0.66869172 0.63230391 1 0.484276 -0.000736 0.058209 0.113945 -0.000548 3.947462 0.0
115
+ C C81 1 0.24652010 0.83124582 0.36770314 1 0.482766 -0.000744 0.057849 0.112962 -0.000556 3.948268 0.0
116
+ C C82 1 0.25338959 0.66869055 0.86769388 1 0.484132 -0.000735 0.058156 0.11396 -0.000547 3.947661 0.0
117
+ C C83 1 0.75348324 0.83125056 0.13229424 1 0.482787 -0.000742 0.057804 0.11288 -0.000554 3.948358 0.0
118
+ C C84 1 0.25323629 0.33125322 0.36775015 1 0.482742 0.000691 0.058022 0.114078 0.000446 3.947718 0.0
119
+ C C85 1 0.75345477 0.16871775 0.63226380 1 0.482363 -0.000744 0.057882 0.112927 -0.000555 3.947978 0.0
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122
+ C C88 1 0.58954331 0.67335049 0.59352507 1 0.466163 -0.00071 0.047063 0.103774 -0.000513 3.961698 0.0
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+ C C90 1 0.41045874 0.67334754 0.90647191 1 0.466331 -0.000703 0.046967 0.103514 -0.000509 3.961785 0.0
125
+ C C91 1 0.91049241 0.82659543 0.09362158 1 0.476956 -0.000716 0.047612 0.103931 -0.000519 3.962207 0.0
126
+ C C92 1 0.41032815 0.32660019 0.40655116 1 0.468581 0.000644 0.046996 0.103208 0.000421 3.962954 0.0
127
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128
+ C C94 1 0.58966422 0.32659884 0.09346045 1 0.468479 -0.000637 0.047063 0.103532 -0.000465 3.962819 0.0
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+ C C96 1 0.88532817 0.70204567 0.29320764 1 1.550719 -0.001567 0.213284 0.57847 0.000497 4.155383 -0.004
131
+ C C97 1 0.38551133 0.79786582 0.70673614 1 1.551028 -0.001147 0.213021 0.579135 0.000807 4.156787 -0.004
132
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133
+ C C99 1 0.61450027 0.79786332 0.79325701 1 1.549567 -0.001143 0.213165 0.579042 0.000806 4.156834 -0.004
134
+ C C100 1 0.11448870 0.29783909 0.70670945 1 1.551047 -0.001167 0.213168 0.578949 0.000794 4.156276 -0.004
135
+ C C101 1 0.61449736 0.20262871 0.29305651 1 1.545168 0.000214 0.213055 0.577251 -0.000174 4.160117 0.0
136
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137
+ C C103 1 0.38548698 0.20260613 0.20696127 1 1.545274 0.000212 0.212988 0.577373 -0.000197 4.15935 0.0
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+ C C109 1 0.68662151 0.13841836 0.32138440 1 0.076835 0.000584 -0.013798 0.009835 0.000208 3.984318 0.0
144
+ C C110 1 0.81317580 0.36165176 0.82153790 1 0.066751 0.016776 -0.014575 0.007688 0.011711 3.985753 0.013
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235
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236
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237
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238
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240
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241
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242
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243
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244
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245
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246
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247
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248
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250
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253
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254
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255
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256
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257
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261
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262
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263
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264
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265
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266
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267
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268
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272
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qmof_database/relaxed_structures/qmof-1d3530d.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH12C9NO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.40428727
5
+ _cell_length_b 7.47565770
6
+ _cell_length_c 11.76535097
7
+ _cell_angle_alpha 90.24932894
8
+ _cell_angle_beta 88.60581463
9
+ _cell_angle_gamma 79.52585921
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH12C9NO3
12
+ _chemical_formula_sum 'Li2 H24 C18 N2 O6'
13
+ _cell_volume 467.24992239
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.34468663 0.95727654 0.41794436 1 0 0.857998 0 0.403331 0 0 0.817898 0 0.509793 0 0 0.827563 0 0.492474 0 0 0.523363 0.810885 0 0.522267 0
49
+ Li Li1 1 0.65531552 0.04272419 0.58205478 1 0 0.858 0 0.403334 0 0 0.817886 0 0.509818 0 0 0.827552 0 0.492497 0 0 0.523379 0.810871 0 0.522287 0
50
+ H H2 1 0.67191947 0.75529908 0.73342580 1 0 0.09773 0 1.002514 0 0 0.102057 0 1.076707 0 0 0.10591 0 1.072794 0 0 0.120536 0.099216 0 1.079657 0
51
+ H H3 1 0.32807973 0.24470599 0.26657754 1 0 0.097724 0 1.002547 0 0 0.102131 0 1.076631 0 0 0.105981 0 1.072732 0 0 0.120548 0.099287 0 1.079578 0
52
+ H H4 1 0.67728514 0.67248010 0.95944918 1 0 0.106213 0 0.967688 0 0 0.120137 0 1.021919 0 0 0.122692 0 1.021586 0 0 0.101569 0.118305 0 1.022236 0
53
+ H H5 1 0.32269573 0.32752496 0.04055960 1 0 0.106189 0 0.967853 0 0 0.120077 0 1.022122 0 0 0.122631 0 1.021794 0 0 0.101532 0.118248 0 1.022428 0
54
+ H H6 1 0.19040461 0.77283932 0.03777586 1 0 0.098254 0 0.996345 0 0 0.106045 0 1.063379 0 0 0.108885 0 1.062612 0 0 0.097679 0.104056 0 1.06392 0
55
+ H H7 1 0.80956277 0.22716592 0.96221954 1 0 0.098372 0 0.996245 0 0 0.106152 0 1.063288 0 0 0.10899 0 1.062526 0 0 0.097684 0.104161 0 1.063831 0
56
+ H H8 1 0.91835001 0.90560897 0.85497784 1 0 0.09644 0 0.99215 0 0 0.102897 0 1.062412 0 0 0.105493 0 1.061022 0 0 0.115599 0.101001 0 1.063472 0
57
+ H H9 1 0.08163689 0.09439225 0.14501306 1 0 0.096381 0 0.992236 0 0 0.102865 0 1.062461 0 0 0.10546 0 1.061072 0 0 0.115572 0.100962 0 1.063522 0
58
+ H H10 1 0.65737021 0.63579578 0.48481909 1 0 0.059132 0 0.954732 0 0 0.073815 0 1.020167 0 0 0.074346 0 1.01956 0 0 0.114743 0.073317 0 1.020753 0
59
+ H H11 1 0.34261614 0.36420187 0.51517957 1 0 0.059071 0 0.954776 0 0 0.073749 0 1.020223 0 0 0.074283 0 1.019615 0 0 0.114722 0.073265 0 1.020791 0
60
+ H H12 1 0.58338614 0.47300164 0.38499362 1 0 0.043831 0 0.950664 0 0 0.055398 0 1.020819 0 0 0.055565 0 1.021109 0 0 0.096914 0.055166 0 1.02074 0
61
+ H H13 1 0.41661675 0.52699614 0.61500219 1 0 0.043848 0 0.950594 0 0 0.055379 0 1.020786 0 0 0.055548 0 1.021078 0 0 0.096904 0.055146 0 1.020707 0
62
+ H H14 1 0.05205384 0.64601113 0.38739808 1 0 0.080126 0 0.941239 0 0 0.096665 0 1.000309 0 0 0.098425 0 0.999797 0 0 0.103216 0.095322 0 1.000803 0
63
+ H H15 1 0.94793765 0.35399533 0.61260791 1 0 0.0802 0 0.941193 0 0 0.096713 0 1.000276 0 0 0.098472 0 0.999761 0 0 0.103292 0.095377 0 1.000761 0
64
+ H H16 1 0.02143719 0.42447426 0.34210436 1 0 0.073763 0 0.965559 0 0 0.091837 0 1.027009 0 0 0.092049 0 1.028278 0 0 0.094206 0.091619 0 1.026187 0
65
+ H H17 1 0.97857251 0.57552744 0.65790653 1 0 0.073697 0 0.965745 0 0 0.091798 0 1.027123 0 0 0.092008 0 1.028387 0 0 0.094176 0.091583 0 1.026305 0
66
+ H H18 1 0.99728268 0.75150669 0.20417703 1 0 0.070738 0 0.959986 0 0 0.086722 0 1.024431 0 0 0.087502 0 1.02474 0 0 0.092495 0.086075 0 1.024329 0
67
+ H H19 1 0.00274658 0.24848382 0.79582444 1 0 0.070685 0 0.960125 0 0 0.086693 0 1.024517 0 0 0.087471 0 1.024833 0 0 0.092499 0.086057 0 1.024401 0
68
+ H H20 1 0.94676759 0.53632358 0.15419495 1 0 0.069219 0 0.955144 0 0 0.086536 0 1.0197 0 0 0.086721 0 1.021246 0 0 0.088755 0.086305 0 1.018716 0
69
+ H H21 1 0.05325294 0.46366574 0.84581181 1 0 0.069229 0 0.955046 0 0 0.086523 0 1.019651 0 0 0.086725 0 1.021181 0 0 0.088737 0.086298 0 1.018664 0
70
+ H H22 1 0.50650929 0.61543883 0.17660454 1 0 0.042731 0 0.948789 0 0 0.057772 0 1.012989 0 0 0.057623 0 1.014037 0 0 0.092883 0.057721 0 1.012425 0
71
+ H H23 1 0.49351526 0.38456057 0.82338828 1 0 0.042791 0 0.948671 0 0 0.057774 0 1.012961 0 0 0.057625 0 1.014005 0 0 0.092916 0.05773 0 1.012397 0
72
+ H H24 1 0.55517583 0.84676342 0.17293241 1 0 0.061062 0 0.940625 0 0 0.073857 0 1.005593 0 0 0.073448 0 1.006767 0 0 0.106757 0.074046 0 1.004856 0
73
+ H H25 1 0.44485764 0.15323798 0.82706699 1 0 0.060959 0 0.940645 0 0 0.073763 0 1.005617 0 0 0.073352 0 1.006791 0 0 0.106719 0.073961 0 1.004875 0
74
+ C C26 1 0.51988236 0.77025526 0.79621706 1 0 -0.024955 0 3.71439 0 0 -0.067313 0 3.980751 0 0 -0.061393 0 3.99577 0 0 -0.008293 -0.071051 0 3.970544 0
75
+ C C27 1 0.48010849 0.22973985 0.20378329 1 0 -0.024972 0 3.714624 0 0 -0.067392 0 3.980964 0 0 -0.061481 0 3.995992 0 0 -0.008299 -0.071119 0 3.970743 0
76
+ C C28 1 0.51547628 0.73163357 0.91051584 1 0 -0.159782 0 3.816541 0 0 -0.173853 0 4.071903 0 0 -0.177501 0 4.09236 0 0 -0.12132 -0.17128 0 4.057811 0
77
+ C C29 1 0.48450052 0.26836542 0.08948551 1 0 -0.159568 0 3.816468 0 0 -0.173602 0 4.071801 0 0 -0.177249 0 4.092256 0 0 -0.121195 -0.171033 0 4.057712 0
78
+ C C30 1 0.26061209 0.78344096 0.95147109 1 0 -0.164787 0 3.82092 0 0 -0.178306 0 4.076584 0 0 -0.182959 0 4.0981 0 0 -0.124157 -0.175067 0 4.061795 0
79
+ C C31 1 0.73937573 0.21655814 0.04852836 1 0 -0.16518 0 3.82079 0 0 -0.178718 0 4.076518 0 0 -0.183374 0 4.098026 0 0 -0.124275 -0.175476 0 4.061736 0
80
+ C C32 1 0.11723307 0.85143279 0.86102000 1 0 -0.013577 0 3.704026 0 0 -0.050513 0 3.955846 0 0 -0.045345 0 3.974254 0 0 -0.009648 -0.053756 0 3.943297 0
81
+ C C33 1 0.88275729 0.14856327 0.13897437 1 0 -0.013288 0 3.703971 0 0 -0.05022 0 3.955748 0 0 -0.045046 0 3.974147 0 0 -0.009537 -0.053464 0 3.9432 0
82
+ C C34 1 0.19678739 0.89867533 0.65384105 1 0 0.846658 0 3.896477 0 0 0.78158 0 4.202109 0 0 0.819455 0 4.188175 0 0 0.335865 0.755852 0 4.211084 0
83
+ C C35 1 0.80319600 0.10132659 0.34616095 1 0 0.846391 0 3.896604 0 0 0.7815 0 4.201988 0 0 0.819378 0 4.188057 0 0 0.335825 0.755786 0 4.210946 0
84
+ C C36 1 0.66786918 0.59541671 0.39502747 1 0 0.092361 0 3.601606 0 0 0.037534 0 3.870031 0 0 0.044311 0 3.876036 0 0 -0.064421 0.033004 0 3.865861 0
85
+ C C37 1 0.33213048 0.40457994 0.60497268 1 0 0.092442 0 3.601567 0 0 0.037632 0 3.869966 0 0 0.044398 0 3.875982 0 0 -0.064373 0.033099 0 3.865781 0
86
+ C C38 1 0.93231533 0.56835954 0.34119883 1 0 -0.141883 0 3.629888 0 0 -0.180533 0 3.885591 0 0 -0.182712 0 3.898634 0 0 -0.162369 -0.178858 0 3.876516 0
87
+ C C39 1 0.06769250 0.43164200 0.65881040 1 0 -0.141921 0 3.630084 0 0 -0.180523 0 3.885695 0 0 -0.182692 0 3.898739 0 0 -0.162401 -0.17885 0 3.876621 0
88
+ C C40 1 0.88969848 0.64249463 0.21916919 1 0 -0.139615 0 3.626657 0 0 -0.180425 0 3.880668 0 0 -0.182124 0 3.89369 0 0 -0.166569 -0.179081 0 3.871669 0
89
+ C C41 1 0.11033187 0.35749875 0.78083388 1 0 -0.139597 0 3.626877 0 0 -0.180377 0 3.880777 0 0 -0.18209 0 3.893795 0 0 -0.166542 -0.17904 0 3.871777 0
90
+ C C42 1 0.60511171 0.71575893 0.21590301 1 0 0.095518 0 3.578566 0 0 0.04688 0 3.838358 0 0 0.053594 0 3.844559 0 0 -0.067325 0.042407 0 3.83405 0
91
+ C C43 1 0.39490402 0.28424622 0.78409662 1 0 0.095673 0 3.578433 0 0 0.047003 0 3.838312 0 0 0.053723 0 3.844511 0 0 -0.067275 0.042509 0 3.834017 0
92
+ N N44 1 0.27577452 0.84281937 0.76580332 1 0 -0.202214 0 3.548875 0 0 -0.109279 0 3.761383 0 0 -0.130161 0 3.786316 0 0 -0.246316 -0.09536 0 3.744351 0
93
+ N N45 1 0.72421954 0.15717683 0.23419183 1 0 -0.202208 0 3.548994 0 0 -0.109349 0 3.76148 0 0 -0.130232 0 3.786417 0 0 -0.246324 -0.095441 0 3.744445 0
94
+ O O46 1 0.96415371 0.93918971 0.64084562 1 0 -0.736291 0 1.928443 0 0 -0.698216 0 2.173294 0 0 -0.717938 0 2.156989 0 0 -0.392951 -0.684595 0 2.184296 0
95
+ O O47 1 0.03584989 0.06081972 0.35916007 1 0 -0.736467 0 1.92824 0 0 -0.698462 0 2.172984 0 0 -0.718181 0 2.156678 0 0 -0.393096 -0.684836 0 2.183962 0
96
+ O O48 1 0.37235579 0.89930126 0.57988051 1 0 -0.809538 0 1.96334 0 0 -0.767985 0 2.212895 0 0 -0.787461 0 2.195088 0 0 -0.429318 -0.754481 0 2.224956 0
97
+ O O49 1 0.62763965 0.10070338 0.42011780 1 0 -0.80923 0 1.963539 0 0 -0.767723 0 2.213005 0 0 -0.787198 0 2.195204 0 0 -0.429204 -0.754232 0 2.225065 0
98
+ O O50 1 0.52080732 0.74274964 0.33344008 1 0 -0.399111 0 2.226875 0 0 -0.331189 0 2.479624 0 0 -0.345972 0 2.477786 0 0 -0.291902 -0.320762 0 2.480621 0
99
+ O O51 1 0.47919582 0.25725356 0.66655472 1 0 -0.399239 0 2.226941 0 0 -0.33129 0 2.479687 0 0 -0.346072 0 2.477851 0 0 -0.291972 -0.320857 0 2.480685 0
qmof_database/relaxed_structures/qmof-1d7e777.cif ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH22C20(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.38875836
5
+ _cell_length_b 10.16213884
6
+ _cell_length_c 13.84900000
7
+ _cell_angle_alpha 78.78564464
8
+ _cell_angle_beta 86.36944463
9
+ _cell_angle_gamma 79.89616149
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH22C20(N2O3)2
12
+ _chemical_formula_sum 'Zn2 H44 C40 N8 O12'
13
+ _cell_volume 1275.41801052
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 0.16051413 0.12443186 0.69061318 1 0 1.013227 0 1.854894 0 0 0.820841 0 2.328565 0 0 0.866414 0 2.2746 0 1.255736 0 0.703224 0.789178 0 2.365618 0
50
+ Zn Zn1 1 0.83948640 0.87556884 0.30938627 1 0 1.01321 0 1.854911 0 0 0.820848 0 2.328586 0 0 0.866414 0 2.274617 0 1.255784 0 0.703233 0.78918 0 2.365637 0
51
+ H H2 1 0.12361736 0.42114599 0.39997123 1 0 0.11672 0 0.977406 0 0 0.126224 0 1.041812 0 0 0.129654 0 1.039472 0 0.098878 0 0.103751 0.123588 0 1.043772 0
52
+ H H3 1 0.87638372 0.57885165 0.60002935 1 0 0.116754 0 0.977414 0 0 0.126258 0 1.041798 0 0 0.129689 0 1.039457 0 0.098879 0 0.103751 0.123597 0 1.043787 0
53
+ H H4 1 0.91823823 0.93164614 0.68607360 1 0 0.098821 0 0.971039 0 0 0.104837 0 1.042612 0 0 0.107153 0 1.039997 0 0.182486 0 0.130377 0.10328 0 1.043977 0
54
+ H H5 1 0.08176231 0.06835455 0.31392657 1 0 0.098764 0 0.971085 0 0 0.104814 0 1.04262 0 0 0.10713 0 1.040005 0 0.182516 0 0.130367 0.103254 0 1.043983 0
55
+ H H6 1 0.73167346 0.22947672 0.45001671 1 0 0.125884 0 0.984239 0 0 0.129638 0 1.052378 0 0 0.132881 0 1.050751 0 0.150978 0 0.126088 0.127202 0 1.05378 0
56
+ H H7 1 0.26832583 0.77052500 0.54998481 1 0 0.125881 0 0.984232 0 0 0.12965 0 1.052359 0 0 0.132894 0 1.05073 0 0.150958 0 0.126089 0.127213 0 1.053763 0
57
+ H H8 1 0.58440211 0.09502426 0.42887071 1 0 0.076078 0 0.982247 0 0 0.086762 0 1.052607 0 0 0.08845 0 1.052221 0 0.064318 0 0.088292 0.085581 0 1.05284 0
58
+ H H9 1 0.41559879 0.90497440 0.57113046 1 0 0.076071 0 0.982256 0 0 0.086739 0 1.05262 0 0 0.088429 0 1.052233 0 0.064365 0 0.088279 0.085561 0 1.052851 0
59
+ H H10 1 0.49912139 0.12990966 0.54165402 1 0 0.086841 0 0.944016 0 0 0.099968 0 1.006459 0 0 0.102269 0 1.00503 0 0.079078 0 0.090309 0.098197 0 1.007787 0
60
+ H H11 1 0.50088057 0.87008900 0.45834710 1 0 0.086858 0 0.943989 0 0 0.099975 0 1.006437 0 0 0.102274 0 1.005013 0 0.078534 0 0.090319 0.098206 0 1.007766 0
61
+ H H12 1 0.77741272 0.34686495 0.00569644 1 0 0.069448 0 0.916434 0 0 0.086436 0 0.975163 0 0 0.087118 0 0.974337 0 0.041129 0 0.108494 0.085841 0 0.975829 0
62
+ H H13 1 0.22258763 0.65313676 0.99430214 1 0 0.069456 0 0.916389 0 0 0.086454 0 0.975121 0 0 0.087131 0 0.974294 0 0.041097 0 0.108492 0.085859 0 0.975787 0
63
+ H H14 1 0.81479498 0.46736854 0.89936892 1 0 0.075276 0 0.945245 0 0 0.091097 0 1.00838 0 0 0.091021 0 1.009831 0 0.086839 0 0.110382 0.091041 0 1.007401 0
64
+ H H15 1 0.18520485 0.53263012 0.10063013 1 0 0.07526 0 0.945271 0 0 0.091111 0 1.008387 0 0 0.091033 0 1.009835 0 0.08686 0 0.110384 0.091055 0 1.007409 0
65
+ H H16 1 0.65806279 0.92261041 0.63279449 1 0 0.06894 0 0.949824 0 0 0.086155 0 1.010198 0 0 0.085136 0 1.01292 0 0.089782 0 0.105424 0.086862 0 1.008231 0
66
+ H H17 1 0.34193900 0.07738927 0.36720649 1 0 0.068919 0 0.949847 0 0 0.086113 0 1.010228 0 0 0.085106 0 1.012938 0 0.0898 0 0.10542 0.086821 0 1.00826 0
67
+ H H18 1 0.73899515 0.88861831 0.51929270 1 0 0.074093 0 0.954716 0 0 0.086275 0 1.024623 0 0 0.086389 0 1.025443 0 0.098315 0 0.102998 0.085819 0 1.024789 0
68
+ H H19 1 0.26100788 0.11138035 0.48070765 1 0 0.074098 0 0.954749 0 0 0.086268 0 1.024657 0 0 0.086381 0 1.025478 0 0.098303 0 0.10299 0.085813 0 1.024821 0
69
+ H H20 1 0.78768715 0.36560080 0.25465618 1 0 0.097805 0 0.916347 0 0 0.11188 0 0.97535 0 0 0.113609 0 0.97371 0 0.093006 0 0.116704 0.110622 0 0.976853 0
70
+ H H21 1 0.21231499 0.63439684 0.74534436 1 0 0.097827 0 0.916514 0 0 0.111904 0 0.975487 0 0 0.113633 0 0.973843 0 0.092989 0 0.116718 0.110648 0 0.976986 0
71
+ H H22 1 0.66377423 0.35138231 0.16677398 1 0 0.073718 0 0.93352 0 0 0.085665 0 0.998841 0 0 0.08736 0 0.996852 0 0.065858 0 0.105491 0.084172 0 1.000808 0
72
+ H H23 1 0.33622524 0.64861838 0.83322551 1 0 0.07374 0 0.933513 0 0 0.085659 0 0.998871 0 0 0.087349 0 0.996885 0 0.065865 0 0.105479 0.084165 0 1.000838 0
73
+ H H24 1 0.23383777 0.55008605 0.46988407 1 0 0.076419 0 0.970133 0 0 0.086907 0 1.036894 0 0 0.087752 0 1.036966 0 0.087987 0 0.103879 0.086337 0 1.036793 0
74
+ H H25 1 0.76616365 0.44991566 0.53011591 1 0 0.076433 0 0.970129 0 0 0.086924 0 1.036881 0 0 0.087768 0 1.036953 0 0.088004 0 0.103886 0.086355 0 1.036778 0
75
+ H H26 1 0.37746852 0.51089898 0.55367388 1 0 0.115288 0 0.933262 0 0 0.120797 0 0.999818 0 0 0.124175 0 0.996432 0 0.129382 0 0.118407 0.118403 0 1.002232 0
76
+ H H27 1 0.62253095 0.48910171 0.44632705 1 0 0.115304 0 0.933255 0 0 0.120796 0 0.999828 0 0 0.124174 0 0.996442 0 0.129386 0 0.118413 0.118402 0 1.002243 0
77
+ H H28 1 0.49004099 0.22995592 0.16619685 1 0 0.102866 0 0.957411 0 0 0.116746 0 1.01196 0 0 0.119825 0 1.010216 0 0.057194 0 0.100668 0.114376 0 1.013717 0
78
+ H H29 1 0.50995937 0.77004579 0.83380318 1 0 0.102841 0 0.95746 0 0 0.116718 0 1.01201 0 0 0.119798 0 1.010265 0 0.057174 0 0.100665 0.11435 0 1.013765 0
79
+ H H30 1 0.97780659 0.39342020 0.09322354 1 0 0.075564 0 0.951694 0 0 0.089874 0 1.021637 0 0 0.090587 0 1.022082 0 0.037457 0 0.093736 0.089007 0 1.021792 0
80
+ H H31 1 0.02219626 0.60657948 0.90677307 1 0 0.075537 0 0.951721 0 0 0.089854 0 1.021687 0 0 0.090568 0 1.022131 0 0.037446 0 0.093723 0.088987 0 1.021842 0
81
+ H H32 1 0.85539694 0.54436813 0.05316300 1 0 0.075675 0 0.925724 0 0 0.095017 0 0.98032 0 0 0.09544 0 0.981554 0 0.050762 0 0.09625 0.094456 0 0.979864 0
82
+ H H33 1 0.14460662 0.45563358 0.94683400 1 0 0.075736 0 0.925947 0 0 0.095106 0 0.980494 0 0 0.095529 0 0.98173 0 0.050692 0 0.096297 0.094545 0 0.980038 0
83
+ H H34 1 0.97486991 0.30924370 0.51098343 1 0 0.103808 0 0.979071 0 0 0.111458 0 1.044657 0 0 0.113754 0 1.043611 0 0.11627 0 0.115329 0.10976 0 1.04559 0
84
+ H H35 1 0.02513044 0.69075801 0.48901732 1 0 0.103785 0 0.979126 0 0 0.111437 0 1.04471 0 0 0.113734 0 1.043664 0 0.116616 0 0.115322 0.10974 0 1.04564 0
85
+ H H36 1 0.96683296 0.37357739 0.76796540 1 0 0.110586 0 0.955997 0 0 0.115806 0 1.02639 0 0 0.118754 0 1.022772 0 0.191077 0 0.13627 0.113555 0 1.029062 0
86
+ H H37 1 0.03316900 0.62642126 0.23203355 1 0 0.110571 0 0.956034 0 0 0.115836 0 1.026363 0 0 0.118782 0 1.022749 0 0.191079 0 0.136309 0.113586 0 1.029037 0
87
+ H H38 1 0.04532161 0.33849766 0.25998490 1 0 0.088229 0 0.965766 0 0 0.097805 0 1.031085 0 0 0.100945 0 1.029107 0 0.034062 0 0.095585 0.095338 0 1.033171 0
88
+ H H39 1 0.95467733 0.66149998 0.74001649 1 0 0.088183 0 0.965809 0 0 0.097762 0 1.031126 0 0 0.100901 0 1.029151 0 0.034073 0 0.095572 0.095291 0 1.033213 0
89
+ H H40 1 0.19664520 0.00997075 0.92634447 1 0 0.104031 0 0.945935 0 0 0.116051 0 0.99934 0 0 0.118392 0 0.998635 0 0.131599 0 0.119285 0.114291 0 1.000054 0
90
+ H H41 1 0.80335747 0.99002995 0.07365560 1 0 0.10403 0 0.945941 0 0 0.116052 0 0.99934 0 0 0.118393 0 0.998636 0 0.13163 0 0.119288 0.114293 0 1.000054 0
91
+ H H42 1 0.22773545 0.24036009 0.14261784 1 0 0.085613 0 0.957846 0 0 0.098029 0 1.016085 0 0 0.1011 0 1.014627 0 0.04353 0 0.094586 0.095815 0 1.017045 0
92
+ H H43 1 0.77226420 0.75963959 0.85738179 1 0 0.085595 0 0.957845 0 0 0.098008 0 1.016088 0 0 0.101079 0 1.01463 0 0.043526 0 0.094584 0.095794 0 1.01705 0
93
+ H H44 1 0.02161193 0.14794959 0.05895974 1 0 0.139596 0 0.982971 0 0 0.147609 0 1.044985 0 0 0.1513 0 1.042503 0 0.215127 0 0.12386 0.144915 0 1.046795 0
94
+ H H45 1 0.97838861 0.85205110 0.94104043 1 0 0.139581 0 0.982988 0 0 0.147583 0 1.045013 0 0 0.151275 0 1.04253 0 0.215118 0 0.123855 0.144889 0 1.046825 0
95
+ C C46 1 0.22391350 0.37429569 0.58384181 1 0 0.649917 0 3.913659 0 0 0.600882 0 4.219185 0 0 0.633104 0 4.212913 0 1.579766 0 0.195486 0.578932 0 4.222703 0
96
+ C C47 1 0.77608473 0.62570602 0.41615831 1 0 0.64998 0 3.913562 0 0 0.600915 0 4.219127 0 0 0.633135 0 4.212857 0 1.579564 0 0.195534 0.578966 0 4.222643 0
97
+ C C48 1 0.20538874 0.37818225 0.35031897 1 0 -0.199023 0 3.783511 0 0 -0.22172 0 4.040534 0 0 -0.225475 0 4.060197 0 -0.065482 0 -0.114336 -0.219163 0 4.027267 0
98
+ C C49 1 0.79461234 0.62181539 0.64968305 1 0 -0.199117 0 3.783549 0 0 -0.221785 0 4.040553 0 0 -0.22554 0 4.060215 0 -0.065463 0 -0.11435 -0.219207 0 4.027299 0
99
+ C C50 1 0.90238420 0.02339361 0.63017035 1 0 0.156078 0 3.652616 0 0 0.095114 0 3.911318 0 0 0.10899 0 3.924375 0 0.964715 0 0.13795 0.086613 0 3.901263 0
100
+ C C51 1 0.09761545 0.97660607 0.36983072 1 0 0.156148 0 3.652548 0 0 0.095162 0 3.911243 0 0 0.109038 0 3.924298 0 0.964695 0 0.13799 0.086667 0 3.901183 0
101
+ C C52 1 0.80849864 0.17981528 0.50623834 1 0 -0.056234 0 3.652252 0 0 -0.0957 0 3.907041 0 0 -0.094785 0 3.926837 0 0.34775 0 0.003047 -0.096602 0 3.894235 0
102
+ C C53 1 0.19150190 0.82018541 0.49376327 1 0 -0.056153 0 3.65212 0 0 -0.095629 0 3.906896 0 0 -0.094712 0 3.926692 0 0.347533 0 0.003085 -0.096531 0 3.894089 0
103
+ C C54 1 0.45595668 0.31998057 0.29623765 1 0 0.168502 0 3.794582 0 0 0.154257 0 4.060629 0 0 0.162068 0 4.076402 0 0.445292 0 0.074643 0.148966 0 4.049944 0
104
+ C C55 1 0.54404172 0.68002013 0.70376333 1 0 0.168444 0 3.794556 0 0 0.154208 0 4.060578 0 0 0.162022 0 4.076348 0 0.445157 0 0.074642 0.148924 0 4.049894 0
105
+ C C56 1 0.35260237 0.36857371 0.36592645 1 0 0.181942 0 3.789611 0 0 0.16757 0 4.052382 0 0 0.175906 0 4.068537 0 0.524771 0 0.07958 0.161777 0 4.041586 0
106
+ C C57 1 0.64739728 0.63142597 0.63407462 1 0 0.182022 0 3.7895 0 0 0.16761 0 4.052296 0 0 0.175944 0 4.068452 0 0.524819 0 0.079609 0.161817 0 4.041494 0
107
+ C C58 1 0.55265451 0.04826350 0.50356126 1 0 -0.131465 0 3.658355 0 0 -0.166925 0 3.912329 0 0 -0.168884 0 3.92469 0 -0.067371 0 -0.170819 -0.165718 0 3.904289 0
108
+ C C59 1 0.44734532 0.95173516 0.49644067 1 0 -0.131442 0 3.658307 0 0 -0.166916 0 3.912332 0 0 -0.168877 0 3.924695 0 -0.038405 0 -0.170788 -0.165718 0 3.904301 0
109
+ C C60 1 0.86348378 0.39503078 0.96297041 1 0 0.008957 0 3.631235 0 0 -0.054322 0 3.891139 0 0 -0.049605 0 3.902301 0 0.298697 0 -0.048945 -0.057341 0 3.883339 0
110
+ C C61 1 0.13651782 0.60496992 0.03702899 1 0 0.008921 0 3.631105 0 0 -0.054396 0 3.891079 0 0 -0.049662 0 3.902222 0 0.298796 0 -0.048982 -0.057416 0 3.88328 0
111
+ C C62 1 0.68655133 0.97019427 0.55757471 1 0 0.003334 0 3.615628 0 0 -0.058991 0 3.868941 0 0 -0.054763 0 3.881946 0 0.243963 0 -0.056706 -0.061395 0 3.860074 0
112
+ C C63 1 0.31344939 0.02980541 0.44242631 1 0 0.003328 0 3.615716 0 0 -0.058953 0 3.868979 0 0 -0.054734 0 3.881981 0 0.244072 0 -0.0567 -0.061356 0 3.860114 0
113
+ C C64 1 0.70634066 0.30661061 0.24055238 1 0 -0.060921 0 3.639612 0 0 -0.121794 0 3.906574 0 0 -0.118122 0 3.907357 0 0.403229 0 -0.064264 -0.124129 0 3.906088 0
114
+ C C65 1 0.29365935 0.69338703 0.75944680 1 0 -0.060995 0 3.6399 0 0 -0.121865 0 3.906827 0 0 -0.118184 0 3.907613 0 0.403249 0 -0.064289 -0.124193 0 3.906342 0
115
+ C C66 1 0.30977953 0.46659937 0.51095480 1 0 -0.077093 0 3.610988 0 0 -0.132392 0 3.868036 0 0 -0.129436 0 3.868661 0 0.368159 0 -0.070807 -0.13429 0 3.867474 0
116
+ C C67 1 0.69021994 0.53340133 0.48904469 1 0 -0.077133 0 3.610983 0 0 -0.132407 0 3.868039 0 0 -0.129446 0 3.868656 0 0.368182 0 -0.07083 -0.134307 0 3.867476 0
117
+ C C68 1 0.41044022 0.27386587 0.21670329 1 0 -0.197441 0 3.822238 0 0 -0.220443 0 4.078679 0 0 -0.223107 0 4.097005 0 -0.056089 0 -0.118509 -0.218555 0 4.066592 0
118
+ C C69 1 0.58956014 0.72613585 0.78329746 1 0 -0.197354 0 3.822222 0 0 -0.220359 0 4.078643 0 0 -0.223023 0 4.096969 0 -0.055936 0 -0.118488 -0.218472 0 4.066556 0
119
+ C C70 1 0.78408351 0.16059005 0.24001845 1 0 0.635518 0 3.928865 0 0 0.586796 0 4.237127 0 0 0.618677 0 4.231545 0 1.596638 0 0.19555 0.565115 0 4.240419 0
120
+ C C71 1 0.21591525 0.83940861 0.75998064 1 0 0.635522 0 3.928769 0 0 0.586777 0 4.237051 0 0 0.618655 0 4.231471 0 1.596869 0 0.195544 0.565097 0 4.240341 0
121
+ C C72 1 0.93822482 0.46690663 0.02724177 1 0 -0.132791 0 3.691681 0 0 -0.175287 0 3.958958 0 0 -0.176977 0 3.973455 0 -0.042613 0 -0.163482 -0.17399 0 3.949051 0
122
+ C C73 1 0.06177537 0.53309000 0.97275394 1 0 -0.132821 0 3.691816 0 0 -0.175389 0 3.959149 0 0 -0.177084 0 3.973639 0 -0.014136 0 -0.163529 -0.174092 0 3.949245 0
123
+ C C74 1 0.92840696 0.21809989 0.53745421 1 0 -0.013676 0 3.765332 0 0 -0.047073 0 4.031048 0 0 -0.045986 0 4.052276 0 0.363588 0 -0.010202 -0.047808 0 4.017058 0
124
+ C C75 1 0.07159162 0.78189978 0.46254690 1 0 -0.013745 0 3.765272 0 0 -0.04715 0 4.031002 0 0 -0.046065 0 4.052228 0 0.363466 0 -0.010226 -0.047885 0 4.017012 0
125
+ C C76 1 0.00538254 0.29246741 0.82849712 1 0 0.161612 0 3.646666 0 0 0.09972 0 3.906772 0 0 0.113794 0 3.918709 0 0.956129 0 0.143544 0.090767 0 3.898396 0
126
+ C C77 1 0.99461835 0.70753125 0.17150187 1 0 0.161624 0 3.646755 0 0 0.099697 0 3.906853 0 0 0.113778 0 3.918789 0 0.956149 0 0.143491 0.090741 0 3.898479 0
127
+ C C78 1 0.16066215 0.33304224 0.26961659 1 0 -0.085503 0 3.835635 0 0 -0.103813 0 4.100281 0 0 -0.104334 0 4.119873 0 -0.004538 0 -0.110222 -0.102923 0 4.08651 0
128
+ C C79 1 0.83933750 0.66695743 0.73038521 1 0 -0.08548 0 3.835629 0 0 -0.103798 0 4.100261 0 0 -0.10432 0 4.119854 0 -0.004557 0 -0.110255 -0.102902 0 4.08648 0
129
+ C C80 1 0.12493733 0.10705732 0.91365665 1 0 0.003609 0 3.778556 0 0 -0.030967 0 4.044177 0 0 -0.029305 0 4.065213 0 0.364975 0 -0.003599 -0.03207 0 4.030197 0
130
+ C C81 1 0.87506427 0.89294337 0.08634275 1 0 0.00357 0 3.778637 0 0 -0.031004 0 4.044244 0 0 -0.029342 0 4.06528 0 0.364979 0 -0.003618 -0.032106 0 4.030263 0
131
+ C C82 1 0.26229734 0.27932434 0.20380463 1 0 -0.098045 0 3.852984 0 0 -0.113871 0 4.112655 0 0 -0.114524 0 4.131574 0 -0.033061 0 -0.115872 -0.113233 0 4.09923 0
132
+ C C83 1 0.73770231 0.72067534 0.79619645 1 0 -0.097999 0 3.852942 0 0 -0.113825 0 4.112607 0 0 -0.114478 0 4.131527 0 -0.0331 0 -0.115842 -0.113187 0 4.099184 0
133
+ C C84 1 0.04023861 0.17318779 0.97981590 1 0 -0.085086 0 3.665949 0 0 -0.124892 0 3.921139 0 0 -0.125254 0 3.941688 0 0.268144 0 -0.004467 -0.124625 0 3.907524 0
134
+ C C85 1 0.95976193 0.82681291 0.02018283 1 0 -0.085056 0 3.666084 0 0 -0.124848 0 3.921259 0 0 -0.125207 0 3.941804 0 0.2681 0 -0.00447 -0.124582 0 3.907643 0
135
+ N N86 1 0.79382128 0.05669692 0.56560356 1 0 -0.045134 0 3.545081 0 0 0.051824 0 3.757929 0 0 0.037496 0 3.783938 0 -1.234733 0 -0.234176 0.061201 0 3.740042 0
136
+ N N87 1 0.20617925 0.94330378 0.43439733 1 0 -0.045181 0 3.545087 0 0 0.051766 0 3.757947 0 0 0.037436 0 3.783958 0 -1.23473 0 -0.234213 0.061142 0 3.74006 0
137
+ N N88 1 0.96462335 0.28973054 0.92428954 1 0 -0.055996 0 3.574541 0 0 0.041286 0 3.789767 0 0 0.026497 0 3.816717 0 -1.221367 0 -0.242874 0.051002 0 3.771348 0
138
+ N N89 1 0.03537542 0.71026812 0.07570955 1 0 -0.056015 0 3.574643 0 0 0.041277 0 3.789872 0 0 0.026479 0 3.816829 0 -1.221439 0 -0.242848 0.050995 0 3.771453 0
139
+ N N90 1 0.98613011 0.11972831 0.61492099 1 0 -0.398814 0 3.338019 0 0 -0.31718 0 3.640827 0 0 -0.337697 0 3.65392 0 -1.275326 0 -0.365289 -0.303209 0 3.631601 0
140
+ N N91 1 0.01386936 0.88027238 0.38507994 1 0 -0.398775 0 3.337958 0 0 -0.317145 0 3.640782 0 0 -0.337656 0 3.653869 0 -1.275334 0 -0.365308 -0.303173 0 3.631554 0
141
+ N N92 1 0.10243944 0.18217265 0.81984284 1 0 -0.386959 0 3.339339 0 0 -0.307295 0 3.644461 0 0 -0.326638 0 3.654538 0 -1.254335 0 -0.362669 -0.294346 0 3.637395 0
142
+ N N93 1 0.89756341 0.81782703 0.18015737 1 0 -0.386885 0 3.33932 0 0 -0.307226 0 3.644449 0 0 -0.326567 0 3.654521 0 -1.254319 0 -0.362624 -0.294274 0 3.637379 0
143
+ O O94 1 0.59663773 0.32320783 0.31502557 1 0 -0.244684 0 2.399696 0 0 -0.175519 0 2.636465 0 0 -0.191532 0 2.638437 0 -1.078727 0 -0.174576 -0.164097 0 2.634545 0
144
+ O O95 1 0.40336067 0.67679286 0.68497541 1 0 -0.24467 0 2.399814 0 0 -0.175455 0 2.636523 0 0 -0.191471 0 2.638495 0 -1.078749 0 -0.17456 -0.16405 0 2.634612 0
145
+ O O96 1 0.40880372 0.40294429 0.44416815 1 0 -0.233593 0 2.364902 0 0 -0.167214 0 2.59934 0 0 -0.183286 0 2.60118 0 -1.074263 0 -0.172454 -0.156157 0 2.597907 0
146
+ O O97 1 0.59119397 0.59705437 0.55583243 1 0 -0.23359 0 2.364808 0 0 -0.16721 0 2.599256 0 0 -0.183284 0 2.601095 0 -1.074252 0 -0.172435 -0.156151 0 2.597821 0
147
+ O O98 1 0.27505771 0.24551639 0.60030614 1 0 -0.640129 0 2.052555 0 0 -0.559386 0 2.316635 0 0 -0.586851 0 2.300549 0 -1.16972 0 -0.328759 -0.540357 0 2.327323 0
148
+ O O99 1 0.72494033 0.75448634 0.39969384 1 0 -0.640191 0 2.052551 0 0 -0.55944 0 2.316647 0 0 -0.586903 0 2.300561 0 -1.169652 0 -0.328796 -0.540409 0 2.327334 0
149
+ O O100 1 0.90315556 0.14949099 0.19371218 1 0 -0.628958 0 1.935276 0 0 -0.58637 0 2.168948 0 0 -0.609876 0 2.161068 0 -1.200798 0 -0.328126 -0.569478 0 2.173529 0
150
+ O O101 1 0.09684107 0.85050767 0.80628555 1 0 -0.628955 0 1.935175 0 0 -0.586376 0 2.168876 0 0 -0.609877 0 2.16099 0 -1.200831 0 -0.328119 -0.569483 0 2.173455 0
151
+ O O102 1 0.72165922 0.06279128 0.28696737 1 0 -0.624457 0 2.033263 0 0 -0.545853 0 2.293439 0 0 -0.57318 0 2.278716 0 -1.178331 0 -0.323976 -0.52699 0 2.303105 0
152
+ O O103 1 0.27833616 0.93720840 0.71303388 1 0 -0.624491 0 2.033298 0 0 -0.545838 0 2.293436 0 0 -0.573166 0 2.278725 0 -1.178536 0 -0.323988 -0.526977 0 2.303101 0
153
+ O O104 1 0.11303850 0.43120830 0.62378977 1 0 -0.627978 0 1.888041 0 0 -0.582301 0 2.111534 0 0 -0.60638 0 2.103891 0 -1.198432 0 -0.334062 -0.565515 0 2.11642 0
154
+ O O105 1 0.88695759 0.56879341 0.37620972 1 0 -0.627958 0 1.887959 0 0 -0.582287 0 2.11149 0 0 -0.606366 0 2.103846 0 -1.198361 0 -0.334069 -0.565498 0 2.116365 0
qmof_database/relaxed_structures/qmof-1eaffd2.cif ADDED
@@ -0,0 +1,172 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C14NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.46361964
5
+ _cell_length_b 10.84210999
6
+ _cell_length_c 17.65017062
7
+ _cell_angle_alpha 86.56834824
8
+ _cell_angle_beta 79.87294825
9
+ _cell_angle_gamma 69.90667270
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C14NO4
12
+ _chemical_formula_sum 'Zn4 H44 C56 N4 O16'
13
+ _cell_volume 1320.44517890
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_charge
33
+ _atom_site_hse06_10hf_bader_spin_density
34
+ _atom_site_hse06_10hf_ddec_charge
35
+ _atom_site_hse06_10hf_ddec_spin_density
36
+ _atom_site_hse06_10hf_ddec_sum_bond_order
37
+ _atom_site_hse06_10hf_magmom
38
+ _atom_site_hse06_bader_spin_density
39
+ _atom_site_hse06_ddec_charge
40
+ _atom_site_hse06_ddec_spin_density
41
+ _atom_site_hse06_ddec_sum_bond_order
42
+ _atom_site_hse06_magmom
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.17052626 0.94923783 0.16742882 1 0 1.072891 0 1.810883 0 1.313502 0 0.884392 0 2.291735 0 0 0.934243 0 2.231505 0 0 0.700448 0.849442 0 2.333225 0
50
+ Zn Zn1 1 0.11835786 0.05120277 0.66762714 1 0 1.072232 0 1.812782 0 1.311617 0 0.883423 0 2.293709 0 0 0.933177 0 2.233528 0 0 0.700356 0.848476 0 2.335209 0
51
+ Zn Zn2 1 0.52763037 0.03696172 0.22635064 1 0 1.095965 0 1.756518 0 1.363428 0 0.925362 0 2.206118 0 0 0.97536 0 2.147782 0 0 0.686694 0.890266 0 2.246186 0
52
+ Zn Zn3 1 0.56343388 0.96319597 0.72619205 1 0 1.095936 0 1.75589 0 1.364707 0 0.925438 0 2.205412 0 0 0.975387 0 2.147115 0 0 0.686642 0.890248 0 2.245475 0
53
+ H H4 1 0.13870240 0.57901571 0.24309729 1 0 0.099709 0 0.951289 0 0.106505 0 0.111097 0 1.010243 0 0 0.114605 0 1.007763 0 0 0.105646 0.108532 0 1.012151 0
54
+ H H5 1 0.71649293 0.42173960 0.74325348 1 0 0.099981 0 0.951427 0 0.078807 0 0.111257 0 1.010389 0 0 0.114839 0 1.007799 0 0 0.105612 0.108612 0 1.012374 0
55
+ H H6 1 0.05493978 0.37722547 0.27939591 1 0 0.092856 0 0.975086 0 0.074861 0 0.101798 0 1.037447 0 0 0.104701 0 1.03617 0 0 0.100084 0.099641 0 1.038574 0
56
+ H H7 1 0.43105835 0.62355468 0.77940664 1 0 0.092467 0 0.976675 0 0.081065 0 0.101331 0 1.039141 0 0 0.104173 0 1.037957 0 0 0.099863 0.099306 0 1.040086 0
57
+ H H8 1 0.74075341 0.36520304 0.25308802 1 0 0.105701 0 0.993393 0 0.158546 0 0.110276 0 1.060818 0 0 0.114287 0 1.058037 0 0 0.098702 0.107275 0 1.06293 0
58
+ H H9 1 0.10513677 0.63506401 0.75293960 1 0 0.104751 0 0.994804 0 0.164238 0 0.109578 0 1.061991 0 0 0.113703 0 1.059088 0 0 0.098835 0.106592 0 1.064107 0
59
+ H H10 1 0.51755970 0.55507252 0.19374308 1 0 0.100948 0 0.93676 0 0.071128 0 0.113488 0 0.991607 0 0 0.117062 0 0.989691 0 0 0.105982 0.110894 0 0.993123 0
60
+ H H11 1 0.07214147 0.44497236 0.69357748 1 0 0.100568 0 0.936791 0 0.082491 0 0.113169 0 0.991602 0 0 0.116736 0 0.989702 0 0 0.105832 0.110559 0 0.993192 0
61
+ H H12 1 0.14310751 0.24263064 0.41608491 1 0 0.100026 0 0.945504 0 0.09994 0 0.111374 0 1.003699 0 0 0.115067 0 1.000645 0 0 0.10548 0.108667 0 1.005991 0
62
+ H H13 1 0.38429444 0.75726190 0.91557632 1 0 0.09985 0 0.945222 0 0.094825 0 0.111439 0 1.003086 0 0 0.115142 0 1.000037 0 0 0.105625 0.108727 0 1.005449 0
63
+ H H14 1 0.91386018 0.34192523 0.53526636 1 0 0.098103 0 0.94622 0 0.094038 0 0.10846 0 1.004987 0 0 0.112047 0 1.003113 0 0 0.100594 0.105844 0 1.006531 0
64
+ H H15 1 0.25486484 0.65775575 0.03468083 1 0 0.097979 0 0.946423 0 0.091177 0 0.108719 0 1.004614 0 0 0.112248 0 1.002784 0 0 0.100956 0.106232 0 1.006037 0
65
+ H H16 1 0.57206755 0.34279695 0.55200216 1 0 0.080448 0 0.983181 0 0.077915 0 0.089557 0 1.047839 0 0 0.09177 0 1.047293 0 0 0.096077 0.087938 0 1.04824 0
66
+ H H17 1 0.91403568 0.65669225 0.05161669 1 0 0.080801 0 0.982191 0 0.072243 0 0.090053 0 1.046704 0 0 0.092222 0 1.046191 0 0 0.096077 0.088487 0 1.047134 0
67
+ H H18 1 0.46840099 0.24181829 0.45480661 1 0 0.103438 0 0.94921 0 0.074975 0 0.114283 0 1.008584 0 0 0.117912 0 1.006263 0 0 0.102488 0.111557 0 1.010553 0
68
+ H H19 1 0.70916383 0.75751830 0.95460434 1 0 0.102755 0 0.950171 0 0.079879 0 0.114111 0 1.008972 0 0 0.117576 0 1.006827 0 0 0.102682 0.111539 0 1.010772 0
69
+ H H20 1 0.87074286 0.19862079 0.14217145 1 0 0.095187 0 0.940986 0 0.152631 0 0.102363 0 1.006278 0 0 0.104647 0 1.004565 0 0 0.121893 0.100653 0 1.007479 0
70
+ H H21 1 0.06847395 0.80163600 0.64246635 1 0 0.096155 0 0.940748 0 0.147581 0 0.10286 0 1.006324 0 0 0.105152 0 1.004603 0 0 0.12211 0.101094 0 1.007686 0
71
+ H H22 1 0.76192878 0.33782236 0.03010485 1 0 0.108725 0 0.940032 0 0.084527 0 0.122988 0 0.990893 0 0 0.125458 0 0.99169 0 0 0.109562 0.121188 0 0.990572 0
72
+ H H23 1 0.09800045 0.66233072 0.53044566 1 0 0.10929 0 0.939824 0 0.075971 0 0.123183 0 0.990888 0 0 0.125699 0 0.991632 0 0 0.109781 0.121289 0 0.990683 0
73
+ H H24 1 0.24340223 0.06434158 0.88395596 1 0 0.123575 0 0.94274 0 0.095929 0 0.135085 0 0.998464 0 0 0.137964 0 0.998145 0 0 0.112899 0.132909 0 0.99905 0
74
+ H H25 1 0.30604646 0.93558623 0.38412091 1 0 0.123162 0 0.94323 0 0.127169 0 0.135263 0 0.998182 0 0 0.138168 0 0.997858 0 0 0.113098 0.133121 0 0.99865 0
75
+ H H26 1 0.33503047 0.93837238 0.00218289 1 0 0.083533 0 0.953288 0 0.14181 0 0.091727 0 1.019438 0 0 0.093926 0 1.017037 0 0 0.119851 0.090004 0 1.021384 0
76
+ H H27 1 0.27260690 0.06162651 0.50234475 1 0 0.083537 0 0.953782 0 0.137291 0 0.091156 0 1.020544 0 0 0.09321 0 1.018291 0 0 0.119575 0.089502 0 1.022395 0
77
+ H H28 1 0.82989302 0.38619339 0.88958057 1 0 0.111402 0 0.935766 0 0.039081 0 0.134118 0 0.991775 0 0 0.135525 0 0.99136 0 0 0.094953 0.132956 0 0.992289 0
78
+ H H29 1 0.21340563 0.61386140 0.38994147 1 0 0.11092 0 0.935927 0 0.029623 0 0.133493 0 0.992161 0 0 0.134927 0 0.991718 0 0 0.094701 0.13247 0 0.99243 0
79
+ H H30 1 0.04467904 0.28351135 0.83112445 1 0 0.123625 0 0.947938 0 0.065604 0 0.142405 0 1.012982 0 0 0.143572 0 1.013412 0 0 0.096714 0.141459 0 1.012774 0
80
+ H H31 1 0.32587069 0.71628771 0.33139506 1 0 0.123171 0 0.94771 0 0.074066 0 0.142407 0 1.012166 0 0 0.143592 0 1.012575 0 0 0.096587 0.141476 0 1.01197 0
81
+ H H32 1 0.83867313 0.23558157 0.85149704 1 0 0.132856 0 0.924337 0 0.070933 0 0.156998 0 0.979257 0 0 0.158073 0 0.979666 0 0 0.103941 0.156209 0 0.978973 0
82
+ H H33 1 0.07196730 0.76441644 0.35183711 1 0 0.132596 0 0.92596 0 0.074997 0 0.156511 0 0.981192 0 0 0.157612 0 0.981598 0 0 0.103894 0.155711 0 0.980882 0
83
+ H H34 1 0.29910686 0.30128156 0.18560173 1 0 0.081304 0 0.962577 0 0.122772 0 0.089704 0 1.027344 0 0 0.091489 0 1.025902 0 0 0.11607 0.088313 0 1.028518 0
84
+ H H35 1 0.59894101 0.69898352 0.68543858 1 0 0.081398 0 0.963204 0 0.125655 0 0.089737 0 1.028277 0 0 0.091447 0 1.026904 0 0 0.116076 0.0883 0 1.029497 0
85
+ H H36 1 0.21280239 0.43548559 0.06913087 1 0 0.107468 0 0.956339 0 0.0936 0 0.119021 0 1.01523 0 0 0.12104 0 1.016351 0 0 0.106545 0.117563 0 1.014613 0
86
+ H H37 1 0.64677710 0.56451273 0.56900169 1 0 0.107057 0 0.956311 0 0.087026 0 0.118713 0 1.015321 0 0 0.120752 0 1.016404 0 0 0.106086 0.117343 0 1.014552 0
87
+ H H38 1 0.60633425 0.10404348 0.93150116 1 0 0.127287 0 0.963331 0 0.171264 0 0.134004 0 1.025507 0 0 0.138265 0 1.023495 0 0 0.106647 0.130927 0 1.027065 0
88
+ H H39 1 0.70976141 0.89562069 0.43131353 1 0 0.127231 0 0.964199 0 0.142524 0 0.134009 0 1.026546 0 0 0.138185 0 1.024667 0 0 0.106475 0.130888 0 1.028165 0
89
+ H H40 1 0.67471657 0.98461966 0.05416155 1 0 0.088778 0 0.948205 0 0.124033 0 0.096354 0 1.012835 0 0 0.097813 0 1.012575 0 0 0.117045 0.095281 0 1.013002 0
90
+ H H41 1 0.65873123 0.01530028 0.55396113 1 0 0.089179 0 0.947416 0 0.116468 0 0.096651 0 1.012304 0 0 0.098179 0 1.011896 0 0 0.117089 0.095699 0 1.012332 0
91
+ H H42 1 0.20831199 0.42807978 0.92659492 1 0 0.115199 0 0.947089 0 0.05552 0 0.138232 0 1.003919 0 0 0.138958 0 1.00528 0 0 0.094269 0.137689 0 1.002984 0
92
+ H H43 1 0.63580534 0.57127242 0.42640750 1 0 0.115611 0 0.946094 0 0.049999 0 0.138264 0 1.003251 0 0 0.138945 0 1.004651 0 0 0.094385 0.137877 0 1.002028 0
93
+ H H44 1 0.45253695 0.41573181 0.90065737 1 0 0.112856 0 0.94802 0 0.068244 0 0.135683 0 1.008896 0 0 0.135699 0 1.010707 0 0 0.095262 0.135666 0 1.007728 0
94
+ H H45 1 0.86755757 0.58392210 0.40063907 1 0 0.11314 0 0.949347 0 0.080711 0 0.135819 0 1.01016 0 0 0.135825 0 1.011964 0 0 0.095439 0.135783 0 1.008965 0
95
+ H H46 1 0.37647082 0.29272712 0.86964362 1 0 0.120453 0 0.942993 0 0.057382 0 0.142072 0 1.001353 0 0 0.142954 0 1.002511 0 0 0.096285 0.141387 0 1.000689 0
96
+ H H47 1 0.66870551 0.70654108 0.36943585 1 0 0.120744 0 0.941659 0 0.052233 0 0.14226 0 1.000216 0 0 0.143081 0 1.00143 0 0 0.096545 0.141584 0 0.999488 0
97
+ C C48 1 0.54308146 0.78455474 0.15577327 1 0 0.670529 0 3.862728 0 1.599811 0 0.614985 0 4.163344 0 0 0.649246 0 4.153922 0 0 0.215615 0.591209 0 4.169552 0
98
+ C C49 1 0.32700058 0.21545461 0.65585591 1 0 0.6691 0 3.864394 0 1.607215 0 0.614529 0 4.163833 0 0 0.6488 0 4.154369 0 0 0.216441 0.590934 0 4.169808 0
99
+ C C50 1 0.92791484 0.80221884 0.18391353 1 0 0.662397 0 3.890429 0 1.605347 0 0.608922 0 4.183214 0 0 0.644275 0 4.175591 0 0 0.214313 0.584979 0 4.18751 0
100
+ C C51 1 0.72915158 0.19823433 0.68411126 1 0 0.664455 0 3.885899 0 1.601212 0 0.610708 0 4.17855 0 0 0.646094 0 4.170847 0 0 0.2141 0.586626 0 4.183098 0
101
+ C C52 1 0.69495669 0.67635926 0.18942601 1 0 -0.056371 0 3.730021 0 -0.090121 0 -0.041755 0 3.96377 0 0 -0.044327 0 3.983235 0 0 -0.007107 -0.039934 0 3.950778 0
102
+ C C53 1 0.37062666 0.32381843 0.68946195 1 0 -0.054743 0 3.730747 0 -0.096003 0 -0.041217 0 3.964454 0 0 -0.043762 0 3.983938 0 0 -0.007044 -0.03947 0 3.951446 0
103
+ C C54 1 0.87142798 0.68309256 0.20330595 1 0 -0.10212 0 3.758581 0 -0.033879 0 -0.086823 0 3.993198 0 0 -0.094697 0 4.015195 0 0 -0.020568 -0.081826 0 3.978514 0
104
+ C C55 1 0.55359667 0.31730315 0.70345748 1 0 -0.1041 0 3.761177 0 -0.011037 0 -0.087176 0 3.994096 0 0 -0.095196 0 4.0163 0 0 -0.019866 -0.081917 0 3.979153 0
105
+ C C56 1 0.00135975 0.57289343 0.23399644 1 0 -0.070697 0 3.746154 0 -0.022489 0 -0.095349 0 3.996611 0 0 -0.094129 0 4.015054 0 0 -0.083917 -0.096082 0 3.984326 0
106
+ C C57 1 0.57312697 0.42768150 0.73414422 1 0 -0.070688 0 3.745658 0 0.002203 0 -0.09589 0 3.9962 0 0 -0.094645 0 4.014528 0 0 -0.084438 -0.096577 0 3.983689 0
107
+ C C58 1 0.95511410 0.45994627 0.25318354 1 0 -0.080422 0 3.770837 0 -0.074823 0 -0.093393 0 4.02371 0 0 -0.096307 0 4.044124 0 0 -0.093086 -0.091598 0 4.010032 0
108
+ C C59 1 0.41401518 0.54066646 0.75322674 1 0 -0.080777 0 3.770069 0 -0.048485 0 -0.09377 0 4.023182 0 0 -0.096627 0 4.043668 0 0 -0.092852 -0.091961 0 4.009248 0
109
+ C C60 1 0.78016116 0.45308262 0.23914548 1 0 -0.048528 0 3.728362 0 0.007512 0 -0.062721 0 3.977427 0 0 -0.062096 0 3.995905 0 0 -0.08495 -0.062834 0 3.964764 0
110
+ C C61 1 0.23243324 0.54730378 0.73906155 1 0 -0.046155 0 3.72683 0 -0.075695 0 -0.060667 0 3.975857 0 0 -0.060129 0 3.994281 0 0 -0.084909 -0.060636 0 3.963145 0
111
+ C C62 1 0.65278514 0.56022992 0.20636331 1 0 -0.091746 0 3.733295 0 -0.075081 0 -0.111422 0 3.977086 0 0 -0.114199 0 3.996378 0 0 -0.086177 -0.109573 0 3.964031 0
112
+ C C63 1 0.21241227 0.43997186 0.70624692 1 0 -0.092392 0 3.731638 0 -0.070083 0 -0.111935 0 3.975765 0 0 -0.114715 0 3.995054 0 0 -0.086544 -0.110218 0 3.96284 0
113
+ C C64 1 0.66725245 0.13600853 0.31865989 1 0 0.661673 0 3.903576 0 1.631131 0 0.606811 0 4.208061 0 0 0.64204 0 4.198613 0 0 0.200308 0.582738 0 4.213805 0
114
+ C C65 1 0.80218236 0.86349381 0.81837885 1 0 0.663321 0 3.904295 0 1.61635 0 0.608045 0 4.209195 0 0 0.643308 0 4.199696 0 0 0.200311 0.583899 0 4.21502 0
115
+ C C66 1 0.08203089 0.12143367 0.30123962 1 0 0.659944 0 3.900215 0 1.600347 0 0.605578 0 4.196318 0 0 0.640973 0 4.188314 0 0 0.216022 0.58157 0 4.201091 0
116
+ C C67 1 0.20187423 0.87871411 0.80106787 1 0 0.657833 0 3.897036 0 1.596381 0 0.602974 0 4.194079 0 0 0.638302 0 4.186153 0 0 0.215196 0.578935 0 4.198712 0
117
+ C C68 1 0.74537258 0.18503272 0.37938683 1 0 -0.029334 0 3.685127 0 -0.02743 0 -0.015609 0 3.916788 0 0 -0.017301 0 3.936058 0 0 -0.000313 -0.014578 0 3.903996 0
118
+ C C69 1 0.92894439 0.81470905 0.87919360 1 0 -0.031618 0 3.687759 0 -0.106435 0 -0.017093 0 3.919305 0 0 -0.018893 0 3.938614 0 0 -0.00047 -0.015889 0 3.906085 0
119
+ C C70 1 0.93670933 0.18591093 0.36955414 1 0 -0.101458 0 3.746305 0 -0.020238 0 -0.085703 0 3.980093 0 0 -0.094757 0 4.004259 0 0 -0.019899 -0.079902 0 3.963956 0
120
+ C C71 1 0.12107825 0.81404394 0.86927865 1 0 -0.100453 0 3.747917 0 -0.003501 0 -0.085786 0 3.98292 0 0 -0.094742 0 4.007033 0 0 -0.019589 -0.079773 0 3.966448 0
121
+ C C72 1 0.99400857 0.24425906 0.42543794 1 0 -0.069876 0 3.759304 0 -0.004479 0 -0.093438 0 4.009895 0 0 -0.092683 0 4.02982 0 0 -0.08395 -0.093545 0 3.996285 0
122
+ C C73 1 0.23682166 0.75562742 0.92501564 1 0 -0.070087 0 3.758933 0 -0.024647 0 -0.093558 0 4.009729 0 0 -0.092853 0 4.029656 0 0 -0.084765 -0.09383 0 3.99645 0
123
+ C C74 1 0.86525042 0.30045349 0.49130219 1 0 -0.082166 0 3.768552 0 -0.084058 0 -0.096506 0 4.023707 0 0 -0.099489 0 4.043719 0 0 -0.094562 -0.094694 0 4.010047 0
124
+ C C75 1 0.16459897 0.69919787 0.99082255 1 0 -0.081218 0 3.768089 0 -0.049962 0 -0.095622 0 4.022884 0 0 -0.098532 0 4.04286 0 0 -0.094473 -0.093963 0 4.009721 0
125
+ C C76 1 0.67581277 0.29942248 0.50104173 1 0 -0.047066 0 3.761856 0 -0.076179 0 -0.063948 0 4.01596 0 0 -0.062905 0 4.035105 0 0 -0.089074 -0.064229 0 4.002276 0
126
+ C C77 1 0.97425075 0.70008977 0.00066383 1 0 -0.048637 0 3.76289 0 -0.062357 0 -0.065772 0 4.017338 0 0 -0.064663 0 4.036385 0 0 -0.089223 -0.066326 0 4.004363 0
127
+ C C78 1 0.61658813 0.24204273 0.44577933 1 0 -0.099592 0 3.731876 0 -0.029285 0 -0.119584 0 3.978256 0 0 -0.122698 0 3.997623 0 0 -0.089318 -0.117505 0 3.965044 0
128
+ C C79 1 0.85749251 0.75742842 0.94550736 1 0 -0.097443 0 3.733079 0 0.033332 0 -0.118183 0 3.9796 0 0 -0.121105 0 3.998982 0 0 -0.089459 -0.116066 0 3.966434 0
129
+ C C80 1 0.94973887 0.17367100 0.08384223 1 0 0.141387 0 3.686332 0 0.466571 0 0.107188 0 3.941724 0 0 0.115648 0 3.959826 0 0 0.048366 0.101907 0 3.929295 0
130
+ C C81 1 0.12223197 0.82655551 0.58410562 1 0 0.140601 0 3.688527 0 0.441291 0 0.106991 0 3.943405 0 0 0.115442 0 3.961507 0 0 0.048357 0.10155 0 3.93115 0
131
+ C C82 1 0.88984431 0.24960939 0.02087517 1 0 -0.184803 0 3.711145 0 -0.059658 0 -0.201623 0 3.953357 0 0 -0.211194 0 3.976239 0 0 -0.085039 -0.195591 0 3.938123 0
132
+ C C83 1 0.13772900 0.75056194 0.52116871 1 0 -0.185512 0 3.711401 0 -0.057754 0 -0.201511 0 3.95341 0 0 -0.211158 0 3.976228 0 0 -0.085127 -0.195238 0 3.938127 0
133
+ C C84 1 0.99015427 0.21114496 0.94631667 1 0 0.210852 0 3.715613 0 0.005173 0 0.232322 0 3.950934 0 0 0.239181 0 3.972241 0 0 0.020664 0.227835 0 3.936401 0
134
+ C C85 1 0.19927057 0.78899679 0.44658334 1 0 0.211529 0 3.715091 0 0.023898 0 0.231813 0 3.952008 0 0 0.238774 0 3.973188 0 0 0.020585 0.227309 0 3.937427 0
135
+ C C86 1 0.15455561 0.09783464 0.93968799 1 0 -0.166341 0 3.665426 0 -0.013089 0 -0.183003 0 3.906558 0 0 -0.192827 0 3.929286 0 0 -0.080076 -0.176919 0 3.891906 0
136
+ C C87 1 0.25079150 0.90219793 0.43989196 1 0 -0.167805 0 3.666469 0 -0.02454 0 -0.184486 0 3.907825 0 0 -0.194353 0 3.930427 0 0 -0.08037 -0.178188 0 3.892798 0
137
+ C C88 1 0.20795184 0.02681453 0.00496694 1 0 0.138553 0 3.71855 0 0.489182 0 0.104904 0 3.971567 0 0 0.113145 0 3.991181 0 0 0.050015 0.099632 0 3.958511 0
138
+ C C89 1 0.23365079 0.97325974 0.50514212 1 0 0.140862 0 3.718342 0 0.469584 0 0.107634 0 3.971613 0 0 0.116012 0 3.991153 0 0 0.050848 0.102265 0 3.958364 0
139
+ C C90 1 0.92263103 0.28428653 0.87623931 1 0 -0.348369 0 3.699885 0 -0.052819 0 -0.430084 0 3.934697 0 0 -0.432646 0 3.942791 0 0 -0.233937 -0.427939 0 3.928997 0
140
+ C C91 1 0.20455635 0.71570821 0.37654094 1 0 -0.347502 0 3.701912 0 -0.060399 0 -0.428923 0 3.936761 0 0 -0.431572 0 3.944792 0 0 -0.233646 -0.426814 0 3.931037 0
141
+ C C92 1 0.36344178 0.26233763 0.12799754 1 0 0.133313 0 3.720787 0 0.474634 0 0.100211 0 3.97323 0 0 0.107826 0 3.992659 0 0 0.042451 0.095389 0 3.959899 0
142
+ C C93 1 0.62450780 0.73779787 0.62783839 1 0 0.134968 0 3.721738 0 0.445072 0 0.101812 0 3.97441 0 0 0.109471 0 3.993845 0 0 0.042969 0.096957 0 3.961263 0
143
+ C C94 1 0.31796581 0.33629316 0.06273902 1 0 -0.19171 0 3.713819 0 -0.099715 0 -0.206519 0 3.955806 0 0 -0.215918 0 3.978898 0 0 -0.088949 -0.200404 0 3.940134 0
144
+ C C95 1 0.65290963 0.66371267 0.56260648 1 0 -0.19227 0 3.714873 0 0.043864 0 -0.207315 0 3.956618 0 0 -0.216722 0 3.979723 0 0 -0.08933 -0.201413 0 3.941153 0
145
+ C C96 1 0.40404468 0.28171155 0.98961182 1 0 0.204013 0 3.732889 0 0.05156 0 0.224059 0 3.96931 0 0 0.230651 0 3.990559 0 0 0.015234 0.219865 0 3.954704 0
146
+ C C97 1 0.68458173 0.71807851 0.48944559 1 0 0.201551 0 3.73391 0 -0.076147 0 0.222452 0 3.969239 0 0 0.229031 0 3.990488 0 0 0.01464 0.218234 0 3.9547 0
147
+ C C98 1 0.53679695 0.15326753 0.98659941 1 0 -0.189113 0 3.690691 0 -0.055561 0 -0.203345 0 3.935516 0 0 -0.21287 0 3.956504 0 0 -0.087149 -0.197189 0 3.921517 0
148
+ C C99 1 0.68913424 0.84650834 0.48640170 1 0 -0.187388 0 3.688599 0 -0.010502 0 -0.202085 0 3.933193 0 0 -0.211579 0 3.954267 0 0 -0.086753 -0.195917 0 3.919275 0
149
+ C C100 1 0.57380018 0.08490474 0.05445810 1 0 0.139035 0 3.700083 0 0.44703 0 0.105207 0 3.956657 0 0 0.113327 0 3.975205 0 0 0.045527 0.099947 0 3.943985 0
150
+ C C101 1 0.65795493 0.91499772 0.55427575 1 0 0.138382 0 3.699104 0 0.449219 0 0.10469 0 3.955605 0 0 0.112821 0 3.974184 0 0 0.045253 0.099261 0 3.943058 0
151
+ C C102 1 0.35653652 0.35781569 0.91796786 1 0 -0.350063 0 3.723109 0 -0.09107 0 -0.432015 0 3.956434 0 0 -0.435469 0 3.967555 0 0 -0.238593 -0.429398 0 3.948739 0
152
+ C C103 1 0.71360792 0.64168326 0.41782732 1 0 -0.350378 0 3.722494 0 -0.078601 0 -0.432042 0 3.955938 0 0 -0.435398 0 3.96706 0 0 -0.23916 -0.429561 0 3.948159 0
153
+ N N104 1 0.10647334 0.06284889 0.07591805 1 0 -0.358102 0 3.345292 0 -1.326661 0 -0.27203 0 3.634693 0 0 -0.293839 0 3.648397 0 0 -0.339723 -0.257488 0 3.625194 0
154
+ N N105 1 0.16837183 0.93733722 0.57612592 1 0 -0.358941 0 3.346195 0 -1.302381 0 -0.273199 0 3.635669 0 0 -0.29491 0 3.649114 0 0 -0.340316 -0.258585 0 3.626327 0
155
+ N N106 1 0.48722698 0.13772554 0.12427398 1 0 -0.355828 0 3.333018 0 -1.294285 0 -0.275968 0 3.609863 0 0 -0.297325 0 3.626465 0 0 -0.335549 -0.26152 0 3.598371 0
156
+ N N107 1 0.62395429 0.86238054 0.62408809 1 0 -0.355835 0 3.334566 0 -1.299059 0 -0.275888 0 3.611649 0 0 -0.297353 0 3.628332 0 0 -0.33502 -0.261583 0 3.600314 0
157
+ O O108 1 0.43193363 0.88106771 0.20310709 1 0 -0.704416 0 2.138486 0 -1.209695 0 -0.617419 0 2.434966 0 0 -0.648258 0 2.413725 0 0 -0.334326 -0.595593 0 2.448951 0
158
+ O O109 1 0.31212240 0.11910253 0.70322690 1 0 -0.703522 0 2.140555 0 -1.208684 0 -0.617071 0 2.436978 0 0 -0.647754 0 2.415538 0 0 -0.334416 -0.595184 0 2.450936 0
159
+ O O110 1 0.51043962 0.77421056 0.09036794 1 0 -0.573043 0 1.895967 0 -1.176744 0 -0.526674 0 2.117872 0 0 -0.549634 0 2.10884 0 0 -0.291534 -0.510494 0 2.123628 0
160
+ O O111 1 0.28433183 0.22556380 0.59041130 1 0 -0.572906 0 1.895204 0 -1.181518 0 -0.526791 0 2.11649 0 0 -0.549717 0 2.107489 0 0 -0.29217 -0.510542 0 2.122277 0
161
+ O O112 1 0.80577120 0.91018693 0.16761564 1 0 -0.645357 0 2.072802 0 -1.231476 0 -0.583244 0 2.340183 0 0 -0.609606 0 2.327129 0 0 -0.311348 -0.564777 0 2.348438 0
162
+ O O113 1 0.71502998 0.09019107 0.66772406 1 0 -0.646561 0 2.070014 0 -1.220908 0 -0.584649 0 2.337825 0 0 -0.611013 0 2.324731 0 0 -0.311614 -0.566137 0 2.34608 0
163
+ O O114 1 0.10689571 0.78650058 0.18346292 1 0 -0.627773 0 2.052159 0 -1.189594 0 -0.554771 0 2.323265 0 0 -0.584034 0 2.30915 0 0 -0.318594 -0.534207 0 2.332164 0
164
+ O O115 1 0.89237451 0.21404801 0.68372437 1 0 -0.627977 0 2.049088 0 -1.185074 0 -0.554587 0 2.319681 0 0 -0.583985 0 2.305868 0 0 -0.318086 -0.53412 0 2.328621 0
165
+ O O116 1 0.61677531 0.21137328 0.26298159 1 0 -0.623972 0 1.937596 0 -1.204687 0 -0.568866 0 2.168161 0 0 -0.59616 0 2.15891 0 0 -0.316983 -0.549375 0 2.173698 0
166
+ O O117 1 0.82760548 0.78813872 0.76258940 1 0 -0.624063 0 1.937663 0 -1.198378 0 -0.568809 0 2.167849 0 0 -0.596151 0 2.158742 0 0 -0.316446 -0.549386 0 2.173446 0
167
+ O O118 1 0.64059351 0.02450052 0.32751846 1 0 -0.63317 0 1.953671 0 -1.185883 0 -0.567901 0 2.199806 0 0 -0.597106 0 2.187403 0 0 -0.323969 -0.547136 0 2.207494 0
168
+ O O119 1 0.66380674 0.97485809 0.82733111 1 0 -0.633739 0 1.954487 0 -1.19559 0 -0.568513 0 2.201362 0 0 -0.59777 0 2.188835 0 0 -0.324172 -0.547811 0 2.209245 0
169
+ O O120 1 0.24740707 0.13429324 0.29107695 1 0 -0.64503 0 2.066316 0 -1.218278 0 -0.584646 0 2.335361 0 0 -0.610713 0 2.32067 0 0 -0.314085 -0.56648 0 2.344805 0
170
+ O O121 1 0.38027162 0.86542788 0.79065168 1 0 -0.643936 0 2.064405 0 -1.214551 0 -0.583608 0 2.333717 0 0 -0.609569 0 2.318928 0 0 -0.313391 -0.565342 0 2.343122 0
171
+ O O122 1 0.02511969 0.05625443 0.25845081 1 0 -0.627077 0 2.133033 0 -1.208671 0 -0.546339 0 2.405495 0 0 -0.575265 0 2.390572 0 0 -0.309681 -0.52638 0 2.415276 0
172
+ O O123 1 0.07953122 0.94440267 0.75858481 1 0 -0.626954 0 2.132238 0 -1.210214 0 -0.544675 0 2.403182 0 0 -0.57347 0 2.388227 0 0 -0.309562 -0.524581 0 2.41279 0
qmof_database/relaxed_structures/qmof-297ee2d.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C12S4(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.45224669
5
+ _cell_length_b 8.56184062
6
+ _cell_length_c 13.52178617
7
+ _cell_angle_alpha 98.61548995
8
+ _cell_angle_beta 90.02629419
9
+ _cell_angle_gamma 115.83164663
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C12S4(NO2)2
12
+ _chemical_formula_sum 'Zn2 H24 C24 S8 N4 O8'
13
+ _cell_volume 765.68876602
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 0.19987413 0.00036022 0.75018477 1 0 0.846801 0 2.084389 0 0 0.680182 0 2.578629 0 0 0.723218 0 2.526742 0 0 0.544111 0.650406 0 2.614057 0
49
+ Zn Zn1 1 0.80012620 0.99963356 0.24981742 1 0 0.846766 0 2.084466 0 0 0.680149 0 2.57873 0 0 0.723173 0 2.52684 0 0 0.544107 0.650372 0 2.614158 0
50
+ H H2 1 0.88286992 0.67496332 0.62468218 1 0 0.32036 0 0.916041 0 0 0.297065 0 0.985113 0 0 0.30749 0 0.975858 0 0 0.302082 0.289728 0 0.991668 0
51
+ H H3 1 0.20757289 0.32551705 0.87542347 1 0 0.320711 0 0.91614 0 0 0.297742 0 0.985148 0 0 0.308027 0 0.976111 0 0 0.302061 0.29042 0 0.991662 0
52
+ H H4 1 0.11713709 0.32503306 0.37531508 1 0 0.32037 0 0.915928 0 0 0.297036 0 0.985059 0 0 0.30746 0 0.975809 0 0 0.302079 0.2897 0 0.991613 0
53
+ H H5 1 0.79241864 0.67448328 0.12457341 1 0 0.320593 0 0.916287 0 0 0.297642 0 0.985256 0 0 0.307927 0 0.976222 0 0 0.302053 0.290324 0 0.991775 0
54
+ H H6 1 0.53571157 0.44510589 0.62189868 1 0 0.119644 0 0.952458 0 0 0.137518 0 1.017567 0 0 0.139242 0 1.01703 0 0 0.090857 0.136219 0 1.01808 0
55
+ H H7 1 0.09005267 0.55497809 0.87786823 1 0 0.119752 0 0.951983 0 0 0.137666 0 1.017088 0 0 0.139396 0 1.016534 0 0 0.090775 0.13636 0 1.017599 0
56
+ H H8 1 0.46429802 0.55490104 0.37810326 1 0 0.11971 0 0.952447 0 0 0.13759 0 1.017544 0 0 0.139314 0 1.017009 0 0 0.0909 0.13629 0 1.018058 0
57
+ H H9 1 0.90993553 0.44501828 0.12212607 1 0 0.119749 0 0.952132 0 0 0.13765 0 1.017241 0 0 0.13938 0 1.016688 0 0 0.090765 0.136346 0 1.01775 0
58
+ H H10 1 0.48124844 0.21899100 0.60212292 1 0 0.115279 0 0.969832 0 0 0.134529 0 1.037404 0 0 0.136003 0 1.037208 0 0 0.088954 0.133403 0 1.03761 0
59
+ H H11 1 0.26176094 0.78121606 0.89786009 1 0 0.114609 0 0.970056 0 0 0.134027 0 1.037619 0 0 0.135523 0 1.037373 0 0 0.088566 0.132856 0 1.037898 0
60
+ H H12 1 0.51875449 0.78101066 0.39787705 1 0 0.115281 0 0.969898 0 0 0.134536 0 1.03746 0 0 0.136009 0 1.037267 0 0 0.088938 0.133406 0 1.037664 0
61
+ H H13 1 0.73823190 0.21878689 0.10213556 1 0 0.114637 0 0.970077 0 0 0.134057 0 1.037624 0 0 0.135552 0 1.037377 0 0 0.088586 0.132886 0 1.037905 0
62
+ H H14 1 0.53898711 0.33559421 0.49992088 1 0 0.128913 0 0.960579 0 0 0.144613 0 1.029619 0 0 0.146697 0 1.028942 0 0 0.089013 0.143042 0 1.030178 0
63
+ H H15 1 0.20279957 0.66437644 0.99993636 1 0 0.128473 0 0.960713 0 0 0.144396 0 1.029548 0 0 0.146501 0 1.028864 0 0 0.088816 0.142806 0 1.030122 0
64
+ H H16 1 0.46101978 0.66441535 0.50008131 1 0 0.128922 0 0.96052 0 0 0.144653 0 1.029521 0 0 0.146738 0 1.028846 0 0 0.089023 0.143079 0 1.030084 0
65
+ H H17 1 0.79718591 0.33562520 0.00005991 1 0 0.128473 0 0.96065 0 0 0.144398 0 1.029484 0 0 0.146503 0 1.028798 0 0 0.088816 0.142806 0 1.030059 0
66
+ H H18 1 0.77936724 0.05592112 0.49400791 1 0 0.11332 0 0.950064 0 0 0.123573 0 1.020614 0 0 0.125303 0 1.020817 0 0 0.100231 0.122299 0 1.020546 0
67
+ H H19 1 0.72344055 0.94478072 0.00601164 1 0 0.113222 0 0.950441 0 0 0.123613 0 1.021207 0 0 0.125347 0 1.021376 0 0 0.100384 0.122333 0 1.021191 0
68
+ H H20 1 0.22063440 0.94407794 0.50599847 1 0 0.113327 0 0.949884 0 0 0.123562 0 1.020467 0 0 0.125292 0 1.020667 0 0 0.100226 0.122284 0 1.02041 0
69
+ H H21 1 0.27657046 0.05521831 0.99398808 1 0 0.113198 0 0.950393 0 0 0.123603 0 1.021165 0 0 0.125335 0 1.021336 0 0 0.10037 0.122323 0 1.021141 0
70
+ H H22 1 0.63629154 0.03374415 0.59831237 1 0 0.119544 0 0.950303 0 0 0.136021 0 1.010314 0 0 0.137714 0 1.010338 0 0 0.099682 0.134802 0 1.010343 0
71
+ H H23 1 0.60213142 0.96685277 0.90178830 1 0 0.119028 0 0.951457 0 0 0.136058 0 1.011009 0 0 0.13774 0 1.01103 0 0 0.099545 0.134852 0 1.011059 0
72
+ H H24 1 0.36370279 0.96624567 0.40168797 1 0 0.119595 0 0.950351 0 0 0.136009 0 1.010401 0 0 0.137703 0 1.010421 0 0 0.099658 0.13479 0 1.010426 0
73
+ H H25 1 0.39787148 0.03315417 0.09821660 1 0 0.119029 0 0.951444 0 0 0.136079 0 1.010997 0 0 0.13776 0 1.011017 0 0 0.099548 0.13487 0 1.011041 0
74
+ C C26 1 0.89795474 0.99588580 0.61771384 1 0 0.715045 0 3.805148 0 0 0.665744 0 4.10211 0 0 0.699435 0 4.09509 0 0 0.214267 0.642858 0 4.106112 0
75
+ C C27 1 0.90182924 0.00507609 0.88230656 1 0 0.713917 0 3.808321 0 0 0.666399 0 4.103178 0 0 0.700066 0 4.096131 0 0 0.215269 0.643503 0 4.107214 0
76
+ C C28 1 0.10204957 0.00411324 0.38228810 1 0 0.715047 0 3.805561 0 0 0.665846 0 4.102354 0 0 0.699525 0 4.095338 0 0 0.214318 0.642963 0 4.106353 0
77
+ C C29 1 0.09816706 0.99491767 0.11769341 1 0 0.714023 0 3.808271 0 0 0.666551 0 4.103095 0 0 0.700216 0 4.096047 0 0 0.215289 0.643656 0 4.107129 0
78
+ C C30 1 0.88320370 0.28777023 0.60486253 1 0 -0.052458 0 3.659657 0 0 -0.044915 0 3.934256 0 0 -0.04683 0 3.956113 0 0 -0.019858 -0.04392 0 3.919779 0
79
+ C C31 1 0.59515347 0.71302761 0.89516313 1 0 -0.052604 0 3.659636 0 0 -0.044119 0 3.933631 0 0 -0.046194 0 3.955658 0 0 -0.018971 -0.043002 0 3.919075 0
80
+ C C32 1 0.11680664 0.71223014 0.39514175 1 0 -0.05258 0 3.659603 0 0 -0.04507 0 3.934232 0 0 -0.046985 0 3.956087 0 0 -0.019905 -0.044071 0 3.919752 0
81
+ C C33 1 0.40484541 0.28697668 0.10483782 1 0 -0.052973 0 3.65997 0 0 -0.044428 0 3.933994 0 0 -0.046524 0 3.956046 0 0 -0.019062 -0.043313 0 3.919434 0
82
+ C C34 1 0.11593988 0.60602324 0.64533792 1 0 0.187243 0 3.801835 0 0 0.163605 0 4.11166 0 0 0.181491 0 4.124508 0 0 0.114444 0.151932 0 4.102418 0
83
+ C C35 1 0.50989472 0.39488225 0.85487850 1 0 0.187134 0 3.802709 0 0 0.164265 0 4.111922 0 0 0.182133 0 4.124686 0 0 0.114489 0.152609 0 4.102697 0
84
+ C C36 1 0.88406109 0.39397183 0.35465847 1 0 0.187286 0 3.801755 0 0 0.163629 0 4.111609 0 0 0.181517 0 4.124456 0 0 0.114451 0.151948 0 4.102381 0
85
+ C C37 1 0.49009213 0.60511677 0.14512122 1 0 0.187056 0 3.802871 0 0 0.16424 0 4.111992 0 0 0.182108 0 4.124758 0 0 0.114494 0.152578 0 4.102777 0
86
+ C C38 1 0.79086496 0.39535124 0.60287097 1 0 0.221947 0 3.737366 0 0 0.209444 0 4.00838 0 0 0.214852 0 4.031513 0 0 0.087172 0.205808 0 3.992725 0
87
+ C C39 1 0.39515267 0.60516062 0.89713276 1 0 0.221736 0 3.737679 0 0 0.20898 0 4.009403 0 0 0.21442 0 4.032491 0 0 0.086647 0.20529 0 3.993806 0
88
+ C C40 1 0.20913935 0.60464779 0.39713097 1 0 0.222152 0 3.737357 0 0 0.209623 0 4.008423 0 0 0.215033 0 4.031558 0 0 0.087244 0.205989 0 3.992759 0
89
+ C C41 1 0.60483952 0.39484103 0.10286647 1 0 0.221923 0 3.737536 0 0 0.209076 0 4.009352 0 0 0.214522 0 4.032441 0 0 0.086653 0.205385 0 3.993757 0
90
+ C C42 1 0.57582971 0.34621912 0.58013061 1 0 -0.356521 0 3.713047 0 0 -0.437483 0 3.953953 0 0 -0.440652 0 3.962849 0 0 -0.243288 -0.434947 0 3.947778 0
91
+ C C43 1 0.22907707 0.65394636 0.91975079 1 0 -0.355402 0 3.712165 0 0 -0.436368 0 3.953006 0 0 -0.439627 0 3.961953 0 0 -0.242554 -0.433769 0 3.946851 0
92
+ C C44 1 0.42417454 0.65378517 0.41987035 1 0 -0.356676 0 3.713084 0 0 -0.437654 0 3.954002 0 0 -0.440824 0 3.962894 0 0 -0.243343 -0.435113 0 3.947824 0
93
+ C C45 1 0.77091649 0.34605267 0.08024893 1 0 -0.355515 0 3.712111 0 0 -0.436441 0 3.952945 0 0 -0.439697 0 3.961885 0 0 -0.242592 -0.433839 0 3.94679 0
94
+ C C46 1 0.79121969 0.09219562 0.57652156 1 0 -0.278531 0 3.708023 0 0 -0.315988 0 3.941352 0 0 -0.321882 0 3.950975 0 0 -0.158065 -0.311816 0 3.934737 0
95
+ C C47 1 0.69877400 0.90862320 0.92350226 1 0 -0.277735 0 3.708542 0 0 -0.317165 0 3.943343 0 0 -0.322959 0 3.952865 0 0 -0.159191 -0.313099 0 3.936867 0
96
+ C C48 1 0.20878259 0.90780208 0.42347434 1 0 -0.278618 0 3.708066 0 0 -0.315941 0 3.941153 0 0 -0.321836 0 3.950779 0 0 -0.158059 -0.311778 0 3.934554 0
97
+ C C49 1 0.30122960 0.09137979 0.07650227 1 0 -0.277666 0 3.708373 0 0 -0.317171 0 3.943248 0 0 -0.322956 0 3.952773 0 0 -0.159186 -0.313096 0 3.936746 0
98
+ S S50 1 0.13731327 0.41306531 0.63844959 1 0 0.181165 0 2.603002 0 0 0.179366 0 2.939998 0 0 0.180702 0 2.942556 0 0 0.1315 0.177788 0 2.938581 0
99
+ S S51 1 0.72414645 0.58799754 0.86168577 1 0 0.180912 0 2.603394 0 0 0.179031 0 2.939609 0 0 0.180397 0 2.942237 0 0 0.13149 0.177432 0 2.93813 0
100
+ S S52 1 0.86268238 0.58692449 0.36154483 1 0 0.181112 0 2.602738 0 0 0.17932 0 2.939753 0 0 0.18065 0 2.942313 0 0 0.131471 0.177741 0 2.938338 0
101
+ S S53 1 0.27584640 0.41200543 0.13831506 1 0 0.181086 0 2.603424 0 0 0.179205 0 2.939552 0 0 0.180578 0 2.942185 0 0 0.131558 0.177605 0 2.938071 0
102
+ S S54 1 0.31779727 0.80574939 0.67524978 1 0 -0.369668 0 2.214435 0 0 -0.339197 0 2.596332 0 0 -0.356164 0 2.584875 0 0 -0.162472 -0.327375 0 2.603893 0
103
+ S S55 1 0.51243948 0.19543083 0.82522197 1 0 -0.369342 0 2.214863 0 0 -0.339045 0 2.596406 0 0 -0.356011 0 2.58493 0 0 -0.162646 -0.327163 0 2.60385 0
104
+ S S56 1 0.68220968 0.19425226 0.32474797 1 0 -0.369664 0 2.214537 0 0 -0.339159 0 2.596402 0 0 -0.356126 0 2.584945 0 0 -0.162482 -0.327336 0 2.603958 0
105
+ S S57 1 0.48755942 0.80457082 0.17477800 1 0 -0.369324 0 2.214931 0 0 -0.339064 0 2.596476 0 0 -0.356032 0 2.585006 0 0 -0.162662 -0.327181 0 2.603918 0
106
+ N N58 1 0.92476615 0.57229426 0.62567142 1 0 -0.344931 0 3.45627 0 0 -0.283412 0 3.691899 0 0 -0.300793 0 3.705103 0 0 -0.368751 -0.271766 0 3.682678 0
107
+ N N59 1 0.35229349 0.42829730 0.87445549 1 0 -0.346009 0 3.456739 0 0 -0.285363 0 3.692438 0 0 -0.302529 0 3.705466 0 0 -0.369377 -0.273937 0 3.683614 0
108
+ N N60 1 0.07523547 0.42770477 0.37432831 1 0 -0.344984 0 3.456065 0 0 -0.283428 0 3.691732 0 0 -0.300803 0 3.704915 0 0 -0.368753 -0.271781 0 3.682509 0
109
+ N N61 1 0.64769602 0.57170436 0.12554448 1 0 -0.345832 0 3.456503 0 0 -0.285191 0 3.692229 0 0 -0.30236 0 3.705263 0 0 -0.369341 -0.273771 0 3.683419 0
110
+ O O62 1 0.07688657 0.09409984 0.65887853 1 0 -0.637319 0 2.116729 0 0 -0.550148 0 2.386332 0 0 -0.580104 0 2.373221 0 0 -0.323251 -0.529337 0 2.394775 0
111
+ O O63 1 0.98285956 0.90711819 0.84141521 1 0 -0.635951 0 2.117411 0 0 -0.550238 0 2.387276 0 0 -0.580197 0 2.374229 0 0 -0.323323 -0.529275 0 2.395465 0
112
+ O O64 1 0.92312444 0.90589919 0.34112045 1 0 -0.637282 0 2.116842 0 0 -0.550203 0 2.386454 0 0 -0.580122 0 2.373311 0 0 -0.323305 -0.529391 0 2.394896 0
113
+ O O65 1 0.01714204 0.09288349 0.15858920 1 0 -0.636055 0 2.11737 0 0 -0.550348 0 2.387216 0 0 -0.580311 0 2.374179 0 0 -0.323349 -0.529391 0 2.39541 0
114
+ O O66 1 0.80990492 0.83154193 0.60757628 1 0 -0.606401 0 1.944359 0 0 -0.56021 0 2.171705 0 0 -0.583899 0 2.163998 0 0 -0.314133 -0.543713 0 2.176466 0
115
+ O O67 1 0.97788967 0.16940192 0.89225540 1 0 -0.605858 0 1.947233 0 0 -0.560191 0 2.173817 0 0 -0.583864 0 2.166219 0 0 -0.314448 -0.543614 0 2.178471 0
116
+ O O68 1 0.19009410 0.16844921 0.39242566 1 0 -0.606403 0 1.944732 0 0 -0.560197 0 2.171965 0 0 -0.583888 0 2.164265 0 0 -0.314127 -0.543705 0 2.176724 0
117
+ O O69 1 0.02211188 0.83060235 0.10773964 1 0 -0.605789 0 1.947333 0 0 -0.560153 0 2.173914 0 0 -0.583819 0 2.16631 0 0 -0.314406 -0.543583 0 2.178569 0
qmof_database/relaxed_structures/qmof-2c4892a.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH11C5S2NO
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.31800764
5
+ _cell_length_b 7.17084964
6
+ _cell_length_c 11.50121573
7
+ _cell_angle_alpha 80.35167935
8
+ _cell_angle_beta 76.09125524
9
+ _cell_angle_gamma 67.29615183
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH11C5S2NO
12
+ _chemical_formula_sum 'K2 H22 C10 S4 N2 O2'
13
+ _cell_volume 464.96600706
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.31418573 0.80090394 0.94734100 1 0 0.83854 0 0.553522 0 0 0.769663 0 0.766214 0 0 0.782855 0 0.748358 0 0 0.583109 0.759389 0 0.779454 0
49
+ K K1 1 0.68584344 0.19909285 0.05266468 1 0 0.838566 0 0.553516 0 0 0.769702 0 0.766179 0 0 0.782896 0 0.74832 0 0 0.583092 0.75947 0 0.779348 0
50
+ H H2 1 0.20719137 0.43191216 0.85078460 1 0 0.04616 0 0.936421 0 0 0.062308 0 1.000703 0 0 0.062505 0 1.00056 0 0 0.096513 0.062054 0 1.001024 0
51
+ H H3 1 0.79283203 0.56809098 0.14918467 1 0 0.04612 0 0.936616 0 0 0.062183 0 1.000949 0 0 0.06238 0 1.00081 0 0 0.096538 0.061931 0 1.001266 0
52
+ H H4 1 0.44361777 0.21806688 0.79014515 1 0 0.031253 0 0.953916 0 0 0.042136 0 1.026542 0 0 0.04208 0 1.027031 0 0 0.089684 0.042227 0 1.02605 0
53
+ H H5 1 0.55641008 0.78194537 0.20981566 1 0 0.031023 0 0.953893 0 0 0.041884 0 1.026548 0 0 0.04183 0 1.027038 0 0 0.08965 0.041971 0 1.026065 0
54
+ H H6 1 0.29218325 0.65563946 0.67112577 1 0 0.097989 0 0.979754 0 0 0.115942 0 1.047358 0 0 0.116692 0 1.048885 0 0 0.084206 0.115265 0 1.04645 0
55
+ H H7 1 0.70785379 0.34437417 0.32884586 1 0 0.098028 0 0.979829 0 0 0.115937 0 1.047447 0 0 0.116692 0 1.048975 0 0 0.084157 0.11526 0 1.046541 0
56
+ H H8 1 0.25460766 0.44626237 0.62580370 1 0 0.104171 0 0.950037 0 0 0.12595 0 1.012211 0 0 0.127485 0 1.011887 0 0 0.08328 0.124677 0 1.012739 0
57
+ H H9 1 0.74543443 0.55375885 0.37415866 1 0 0.104191 0 0.949983 0 0 0.125969 0 1.012144 0 0 0.127491 0 1.011837 0 0 0.083313 0.1247 0 1.012663 0
58
+ H H10 1 0.54057211 0.45074891 0.60862072 1 0 0.095264 0 0.969673 0 0 0.118671 0 1.029852 0 0 0.119507 0 1.030783 0 0 0.084732 0.118009 0 1.029255 0
59
+ H H11 1 0.45944772 0.54927083 0.39135689 1 0 0.095298 0 0.969502 0 0 0.118691 0 1.029742 0 0 0.119531 0 1.030663 0 0 0.084778 0.118027 0 1.029144 0
60
+ H H12 1 0.87673505 0.20312609 0.55690664 1 0 0.069323 0 0.977367 0 0 0.082338 0 1.046713 0 0 0.08353 0 1.045933 0 0 0.097691 0.081324 0 1.047522 0
61
+ H H13 1 0.12322991 0.79688005 0.44311868 1 0 0.069261 0 0.977751 0 0 0.082277 0 1.047079 0 0 0.083467 0 1.046294 0 0 0.0977 0.081265 0 1.047888 0
62
+ H H14 1 0.74295357 0.08235976 0.48778506 1 0 0.073765 0 0.933531 0 0 0.090509 0 0.996267 0 0 0.091232 0 0.996197 0 0 0.106207 0.090064 0 0.996294 0
63
+ H H15 1 0.25703154 0.91762513 0.51223370 1 0 0.073705 0 0.933286 0 0 0.090495 0 0.996034 0 0 0.091222 0 0.99595 0 0 0.106173 0.090049 0 0.996064 0
64
+ H H16 1 0.78508737 0.66352028 0.70929468 1 0 0.104115 0 0.977011 0 0 0.120628 0 1.045811 0 0 0.122276 0 1.044985 0 0 0.099556 0.119268 0 1.046683 0
65
+ H H17 1 0.21483821 0.33647846 0.29074265 1 0 0.104178 0 0.977045 0 0 0.120622 0 1.04589 0 0 0.122258 0 1.045086 0 0 0.099569 0.119265 0 1.046762 0
66
+ H H18 1 0.77389166 0.75086604 0.55434822 1 0 0.096925 0 0.940613 0 0 0.118004 0 1.003934 0 0 0.119291 0 1.002908 0 0 0.102339 0.116667 0 1.005271 0
67
+ H H19 1 0.22603448 0.24914327 0.44569144 1 0 0.09695 0 0.940496 0 0 0.117943 0 1.003932 0 0 0.119229 0 1.002906 0 0 0.10234 0.116609 0 1.005264 0
68
+ H H20 1 0.53383219 0.86779891 0.67004446 1 0 0.083557 0 0.966125 0 0 0.0998 0 1.042873 0 0 0.100898 0 1.042313 0 0 0.092646 0.098773 0 1.043597 0
69
+ H H21 1 0.46611131 0.13224366 0.32998171 1 0 0.08354 0 0.966039 0 0 0.09979 0 1.042768 0 0 0.100889 0 1.042208 0 0 0.092622 0.09877 0 1.043486 0
70
+ H H22 1 0.69413768 0.36440049 0.80781607 1 0 0.328253 0 0.963193 0 0 0.305742 0 1.04268 0 0 0.314731 0 1.03288 0 0 0.262693 0.299218 0 1.04985 0
71
+ H H23 1 0.30588479 0.63558893 0.19217037 1 0 0.327967 0 0.963395 0 0 0.305595 0 1.042611 0 0 0.314582 0 1.032816 0 0 0.262559 0.299074 0 1.049773 0
72
+ C C24 1 0.89322697 0.96288133 0.75288181 1 0 0.272195 0 3.809538 0 0 0.247393 0 4.105356 0 0 0.27106 0 4.114369 0 0 0.121313 0.231421 0 4.097962 0
73
+ C C25 1 0.10677822 0.03709427 0.24714829 1 0 0.272164 0 3.809526 0 0 0.24731 0 4.105366 0 0 0.270959 0 4.114423 0 0 0.121299 0.231333 0 4.09798 0
74
+ C C26 1 0.38103089 0.38391356 0.79225153 1 0 0.189896 0 3.640017 0 0 0.141607 0 3.907662 0 0 0.149178 0 3.914375 0 0 -0.087343 0.136432 0 3.902873 0
75
+ C C27 1 0.61900489 0.61607138 0.20771362 1 0 0.190323 0 3.640276 0 0 0.14218 0 3.907794 0 0 0.149758 0 3.91449 0 0 -0.087239 0.13699 0 3.903033 0
76
+ C C28 1 0.36674926 0.49038640 0.66700623 1 0 -0.324742 0 3.683115 0 0 -0.398827 0 3.922041 0 0 -0.402283 0 3.932571 0 0 -0.253615 -0.39611 0 3.914796 0
77
+ C C29 1 0.63330863 0.50962412 0.33295777 1 0 -0.324992 0 3.683093 0 0 -0.399064 0 3.922077 0 0 -0.402511 0 3.932611 0 0 -0.253752 -0.396368 0 3.914877 0
78
+ C C30 1 0.88101868 0.05697395 0.53768316 1 0 -0.028688 0 3.657003 0 0 -0.091434 0 3.909333 0 0 -0.087898 0 3.921279 0 0 -0.065962 -0.093659 0 3.900595 0
79
+ C C31 1 0.11893631 0.94299291 0.46234399 1 0 -0.02861 0 3.656642 0 0 -0.091511 0 3.909045 0 0 -0.087959 0 3.920975 0 0 -0.066048 -0.093757 0 3.900343 0
80
+ C C32 1 0.72601003 0.79670840 0.64643559 1 0 -0.171871 0 3.658296 0 0 -0.271651 0 3.901668 0 0 -0.268408 0 3.910557 0 0 -0.139869 -0.273375 0 3.895831 0
81
+ C C33 1 0.27392771 0.20330852 0.35358699 1 0 -0.172022 0 3.658331 0 0 -0.271715 0 3.901785 0 0 -0.268469 0 3.910676 0 0 -0.139969 -0.273447 0 3.895947 0
82
+ S S34 1 0.03598355 0.12865485 0.74711561 1 0 -0.579023 0 1.946777 0 0 -0.553902 0 2.270247 0 0 -0.568187 0 2.261606 0 0 -0.248692 -0.543534 0 2.276252 0
83
+ S S35 1 0.96402102 0.87132242 0.25289268 1 0 -0.578983 0 1.94654 0 0 -0.553916 0 2.269954 0 0 -0.568196 0 2.261314 0 0 -0.248681 -0.543536 0 2.275956 0
84
+ S S36 1 0.82691693 0.82661674 0.88462501 1 0 -0.600457 0 1.921453 0 0 -0.569815 0 2.241919 0 0 -0.585003 0 2.234992 0 0 -0.30211 -0.558917 0 2.24667 0
85
+ S S37 1 0.17313582 0.17336621 0.11539115 1 0 -0.600695 0 1.920886 0 0 -0.570015 0 2.241296 0 0 -0.585204 0 2.23437 0 0 -0.3022 -0.559112 0 2.246051 0
86
+ N N38 1 0.83562933 0.94025528 0.65114830 1 0 -0.098757 0 3.425465 0 0 0.00902 0 3.641297 0 0 -0.01032 0 3.666942 0 0 -0.271652 0.02244 0 3.623115 0
87
+ N N39 1 0.16433431 0.05973430 0.34886845 1 0 -0.098492 0 3.425552 0 0 0.009473 0 3.641144 0 0 -0.009866 0 3.666781 0 0 -0.27134 0.022899 0 3.622958 0
88
+ O O40 1 0.53025235 0.43556480 0.84856723 1 0 -0.627831 0 2.096617 0 0 -0.564039 0 2.321043 0 0 -0.581186 0 2.311027 0 0 -0.534674 -0.551594 0 2.328041 0
89
+ O O41 1 0.46978865 0.56443515 0.15140962 1 0 -0.627557 0 2.09704 0 0 -0.563873 0 2.321344 0 0 -0.581017 0 2.311329 0 0 -0.534613 -0.55143 0 2.32834 0
qmof_database/relaxed_structures/qmof-3480067.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H12C30O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 21.75951508
5
+ _cell_length_b 22.29662598
6
+ _cell_length_c 22.01355706
7
+ _cell_angle_alpha 120.22478403
8
+ _cell_angle_beta 119.58356169
9
+ _cell_angle_gamma 90.03093168
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H12C30O13
12
+ _chemical_formula_sum 'Zn8 H24 C60 O26'
13
+ _cell_volume 7571.59203751
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 0.03411582 0.96016312 0.08058067 1 1.305028 0 0.674205 0.967295 0 2.362694 0
35
+ Zn Zn1 1 0.03395779 0.95501101 0.93156718 1 1.325571 0 0.6742 0.967002 0 2.363468 0
36
+ Zn Zn2 1 0.03559175 0.10221037 0.07782883 1 1.305141 0 0.674086 0.966267 0 2.368752 0
37
+ Zn Zn3 1 0.88737843 0.95905744 0.93306196 1 1.316768 0 0.674331 0.967901 0 2.361906 0
38
+ Zn Zn4 1 0.45968228 0.52956830 0.93251213 1 1.306938 0 0.67178 0.964037 0 2.376456 0
39
+ Zn Zn5 1 0.45986565 0.52941562 0.07806435 1 1.314868 0 0.672218 0.966437 0 2.367908 0
40
+ Zn Zn6 1 0.60743521 0.53080120 0.07817710 1 1.304023 0 0.672184 0.965912 0 2.371895 0
41
+ Zn Zn7 1 0.46190750 0.38671463 0.93187827 1 1.308383 0 0.671818 0.963554 0 2.385485 0
42
+ H H8 1 0.20153540 0.69551438 0.87402629 1 0.087856 0 0.112903 0.116277 0 0.978855 0
43
+ H H9 1 0.28071164 0.61425206 0.87284905 1 0.112977 0 0.111838 0.11815 0 0.98735 0
44
+ H H10 1 0.36897142 0.70164306 0.13474735 1 0.101096 0 0.111456 0.117396 0 0.988018 0
45
+ H H11 1 0.29206910 0.78504979 0.13785349 1 0.084554 0 0.112817 0.116392 0 0.979138 0
46
+ H H12 1 0.29234770 0.33568328 0.50833993 1 0.082959 0 0.113 0.116291 0 0.978846 0
47
+ H H13 1 0.37162929 0.41594549 0.66901678 1 0.10344 0 0.111821 0.11782 0 0.988345 0
48
+ H H14 1 0.29031031 0.24082212 0.66960628 1 0.090653 0 0.111038 0.116919 0 0.988585 0
49
+ H H15 1 0.20902661 0.16067372 0.50893031 1 0.083701 0 0.113112 0.116574 0 0.979821 0
50
+ H H16 1 0.64678429 0.77011629 0.93806507 1 0.081585 0 0.113068 0.116833 0 0.979915 0
51
+ H H17 1 0.56797740 0.68973246 0.93936352 1 0.066819 0 0.11149 0.117554 0 0.988282 0
52
+ H H18 1 0.76057599 0.64405654 0.07854804 1 0.105756 0 0.111212 0.116667 0 0.988421 0
53
+ H H19 1 0.84006128 0.72357300 0.07698738 1 0.120322 0 0.113215 0.117198 0 0.979317 0
54
+ H H20 1 0.23065993 0.33405634 0.08184207 1 0.08039 0 0.113698 0.117653 0 0.979912 0
55
+ H H21 1 0.31194361 0.41694649 0.08551079 1 0.127093 0 0.111551 0.11703 0 0.988417 0
56
+ H H22 1 0.34537828 0.23053884 0.91989934 1 0.074461 0 0.111561 0.117977 0 0.990366 0
57
+ H H23 1 0.26442416 0.14694201 0.91570687 1 0.042647 0 0.113402 0.11721 0 0.979413 0
58
+ H H24 1 0.64583927 0.74034366 0.50220217 1 0.0807 0 0.113236 0.117272 0 0.978469 0
59
+ H H25 1 0.56631463 0.65958518 0.34150107 1 0.079003 0 0.111385 0.117363 0 0.988625 0
60
+ H H26 1 0.76413106 0.66135309 0.34247578 1 0.092355 0 0.111315 0.117491 0 0.988546 0
61
+ H H27 1 0.84442919 0.74153198 0.50322634 1 0.036569 0 0.113194 0.116881 0 0.978842 0
62
+ H H28 1 0.65154649 0.15279799 0.89008322 1 0.048125 0 0.113377 0.117182 0 0.979254 0
63
+ H H29 1 0.57181825 0.23354501 0.88909421 1 0.118907 0 0.111454 0.117252 0 0.988472 0
64
+ H H30 1 0.76462429 0.42242866 0.11784836 1 0.139809 0 0.111196 0.116214 0 0.989775 0
65
+ H H31 1 0.84503885 0.34234985 0.12006305 1 0.094504 0 0.11318 0.116788 0 0.978751 0
66
+ C C32 1 0.11387891 0.87889168 0.00775391 1 1.652728 0 0.231969 0.679695 0 4.235088 0
67
+ C C33 1 0.15948512 0.83220191 0.00780353 1 0.164549 0 -0.042103 -0.187608 0 3.96021 0
68
+ C C34 1 0.19761421 0.79218952 0.00715085 1 -0.437387 0 -0.016463 -0.02688 0 4.076642 0
69
+ C C35 1 0.24178912 0.74553472 0.00605259 1 0.088611 0 0.008404 0.131082 0 4.103239 0
70
+ C C36 1 0.23862260 0.69689613 0.93101133 1 0.010944 0 -0.073723 -0.115656 0 3.936215 0
71
+ C C37 1 0.28238805 0.65158568 0.93024953 1 -0.023672 0 -0.077613 -0.088291 0 3.978947 0
72
+ C C38 1 0.32928309 0.65317310 0.00367836 1 -0.039547 0 -0.012913 -0.032361 0 3.966466 0
73
+ C C39 1 0.33227558 0.70102034 0.07825525 1 -0.042397 0 -0.076884 -0.086191 0 3.977495 0
74
+ C C40 1 0.28939515 0.74715708 0.07985852 1 0.003831 0 -0.074289 -0.117122 0 3.935948 0
75
+ C C41 1 0.37655617 0.60470736 0.00286022 1 1.538889 0 0.227368 0.60368 0 4.169249 0
76
+ C C42 1 0.11487708 0.11159289 0.23780622 1 1.678262 0 0.231789 0.678982 0 4.237443 0
77
+ C C43 1 0.16123277 0.15829294 0.32993814 1 -0.061063 0 -0.04198 -0.189168 0 3.964292 0
78
+ C C44 1 0.20040577 0.19776903 0.40798532 1 -0.228747 0 -0.016268 -0.024692 0 4.078603 0
79
+ C C45 1 0.24573499 0.24320681 0.49867877 1 0.063112 0 0.008107 0.129937 0 4.110076 0
80
+ C C46 1 0.29188981 0.31552436 0.54412771 1 0.003541 0 -0.073704 -0.11579 0 3.936064 0
81
+ C C47 1 0.33593500 0.35993150 0.63312218 1 -0.050773 0 -0.077006 -0.086795 0 3.978578 0
82
+ C C48 1 0.33546515 0.33282983 0.67829196 1 0.024543 0 -0.013698 -0.033898 0 3.967124 0
83
+ C C49 1 0.28992109 0.26084849 0.63340077 1 -0.072302 0 -0.077102 -0.085463 0 3.977266 0
84
+ C C50 1 0.24508967 0.21642985 0.54445674 1 0.029697 0 -0.073679 -0.116284 0 3.939365 0
85
+ C C51 1 0.38321087 0.38025260 0.77390332 1 1.540967 0 0.22752 0.603366 0 4.167176 0
86
+ C C52 1 0.87987692 0.88154255 0.00677133 1 1.668187 0 0.23253 0.680506 0 4.235802 0
87
+ C C53 1 0.83290149 0.83588926 0.00653129 1 -0.008764 0 -0.042591 -0.188586 0 3.964071 0
88
+ C C54 1 0.79360892 0.79712686 0.00670935 1 -0.26271 0 -0.016519 -0.028226 0 4.078716 0
89
+ C C55 1 0.74855386 0.75200898 0.00746144 1 0.082344 0 0.008157 0.135935 0 4.098712 0
90
+ C C56 1 0.67139528 0.74232524 0.96862275 1 -0.008122 0 -0.073948 -0.119665 0 3.936017 0
91
+ C C57 1 0.62759815 0.69777151 0.96941225 1 0.007743 0 -0.076332 -0.083469 0 3.975704 0
92
+ C C58 1 0.65969792 0.66230342 0.00907784 1 -0.019855 0 -0.014091 -0.03674 0 3.967327 0
93
+ C C59 1 0.73641240 0.67192584 0.04801286 1 0.014791 0 -0.076304 -0.082988 0 3.977752 0
94
+ C C60 1 0.78053154 0.71613690 0.04720111 1 -0.095041 0 -0.074319 -0.119765 0 3.937612 0
95
+ C C61 1 0.61230634 0.61394803 0.00919896 1 1.537477 0 0.228179 0.60435 0 4.165779 0
96
+ C C62 1 0.11313206 0.10404568 0.99962772 1 1.632604 0 0.232167 0.68116 0 4.231086 0
97
+ C C63 1 0.15845788 0.14890871 0.99744841 1 -0.025461 0 -0.042654 -0.189127 0 3.960714 0
98
+ C C64 1 0.19713014 0.18844013 0.99746118 1 -0.235941 0 -0.016405 -0.026725 0 4.077095 0
99
+ C C65 1 0.24244038 0.23519946 0.99867363 1 0.007029 0 0.008734 0.133783 0 4.101765 0
100
+ C C66 1 0.25596406 0.31176195 0.04656727 1 0.04338 0 -0.073641 -0.118221 0 3.936167 0
101
+ C C67 1 0.30108874 0.35780668 0.04863608 1 -0.030854 0 -0.076642 -0.083634 0 3.975628 0
102
+ C C68 1 0.33344948 0.32853756 0.00302552 1 -0.056091 0 -0.013475 -0.034923 0 3.963415 0
103
+ C C69 1 0.31993016 0.25242888 0.95502064 1 0.010963 0 -0.077457 -0.085995 0 3.980818 0
104
+ C C70 1 0.27493886 0.20604584 0.95268790 1 0.056323 0 -0.074595 -0.11903 0 3.939972 0
105
+ C C71 1 0.38206301 0.37784583 0.00509316 1 1.545852 0 0.228769 0.60548 0 4.167009 0
106
+ C C72 1 0.88039482 0.87701408 0.77354628 1 1.55709 0 0.231468 0.677699 0 4.239397 0
107
+ C C73 1 0.83401691 0.83063977 0.68140354 1 0.250668 0 -0.042872 -0.186978 0 3.963634 0
108
+ C C74 1 0.79514832 0.79143067 0.60334983 1 -0.378809 0 -0.017177 -0.029701 0 4.080651 0
109
+ C C75 1 0.75007225 0.74591972 0.51266100 1 0.014848 0 0.008113 0.132966 0 4.105399 0
110
+ C C76 1 0.67125611 0.72269960 0.46674840 1 0.059066 0 -0.073962 -0.118653 0 3.936451 0
111
+ C C77 1 0.62721775 0.67803677 0.37778470 1 -0.075623 0 -0.077384 -0.084575 0 3.976015 0
112
+ C C78 1 0.66076993 0.65596690 0.33300632 1 0.009132 0 -0.014009 -0.035628 0 3.966664 0
113
+ C C79 1 0.73912258 0.67899433 0.37835442 1 0.048466 0 -0.076761 -0.085436 0 3.977045 0
114
+ C C80 1 0.78354136 0.72343024 0.46732901 1 -0.021912 0 -0.073796 -0.116822 0 3.935618 0
115
+ C C81 1 0.61310964 0.60817635 0.23729279 1 1.512197 0 0.22905 0.604791 0 4.16875 0
116
+ C C82 1 0.88280228 0.11062111 0.00648439 1 1.699347 0 0.232029 0.680299 0 4.237213 0
117
+ C C83 1 0.83715534 0.15723762 0.00637817 1 0.182613 0 -0.042379 -0.18909 0 3.964007 0
118
+ C C84 1 0.79853870 0.19675531 0.00598801 1 -0.471469 0 -0.016706 -0.026368 0 4.079594 0
119
+ C C85 1 0.75337369 0.24242340 0.00520102 1 0.092621 0 0.008656 0.131995 0 4.105421 0
120
+ C C86 1 0.67590793 0.21182669 0.93979311 1 0.030276 0 -0.073624 -0.117244 0 3.937259 0
121
+ C C87 1 0.63164565 0.25661557 0.93917568 1 -0.039722 0 -0.076778 -0.083957 0 3.976796 0
122
+ C C88 1 0.66361227 0.33260617 0.00338003 1 -0.075969 0 -0.01318 -0.035515 0 3.965491 0
123
+ C C89 1 0.74062511 0.36337085 0.06845725 1 -0.019872 0 -0.076961 -0.082988 0 3.974849 0
124
+ C C90 1 0.78523244 0.31890838 0.06963937 1 -0.021362 0 -0.074025 -0.118139 0 3.934327 0
125
+ C C91 1 0.61559397 0.38041242 0.00278554 1 1.543449 0 0.228457 0.60407 0 4.167721 0
126
+ O O92 1 0.99769366 0.99392646 0.00560958 1 -1.211191 0 -0.569838 -1.036618 0 2.526328 0
127
+ O O93 1 0.09026204 0.88992790 0.94959742 1 -1.154893 0 -0.309602 -0.538007 0 2.274118 0
128
+ O O94 1 0.10157822 0.90448914 0.06576522 1 -1.157563 0 -0.309787 -0.538935 0 2.274357 0
129
+ O O95 1 0.40615363 0.59751240 0.06436708 1 -1.173573 0 -0.314545 -0.546884 0 2.329842 0
130
+ O O96 1 0.38386668 0.57439577 0.94079176 1 -1.164491 0 -0.316745 -0.549813 0 2.328177 0
131
+ O O97 1 0.10252871 0.14364264 0.20047134 1 -1.145132 0 -0.309577 -0.537395 0 2.272904 0
132
+ O O98 1 0.09068745 0.04276000 0.20256274 1 -1.14474 0 -0.309797 -0.538224 0 2.272156 0
133
+ O O99 1 0.39102791 0.34840630 0.81071475 1 -1.166401 0 -0.315864 -0.548484 0 2.333065 0
134
+ O O100 1 0.41242760 0.44880637 0.81131725 1 -1.178312 0 -0.314645 -0.546406 0 2.326629 0
135
+ O O101 1 0.84636197 0.90205212 0.95760844 1 -1.142575 0 -0.310188 -0.539405 0 2.275074 0
136
+ O O102 1 0.95040886 0.89689422 0.05622784 1 -1.155043 0 -0.309966 -0.538738 0 2.274574 0
137
+ O O103 1 0.64603231 0.58806901 0.05221124 1 -1.175821 0 -0.31484 -0.547845 0 2.333765 0
138
+ O O104 1 0.54184199 0.60228288 0.96604422 1 -1.163706 0 -0.315212 -0.546896 0 2.331301 0
139
+ O O105 1 0.09264401 0.13867315 0.04954412 1 -1.136483 0 -0.310515 -0.54009 0 2.27653 0
140
+ O O106 1 0.09803980 0.03456207 0.95188121 1 -1.14166 0 -0.309997 -0.539241 0 2.270655 0
141
+ O O107 1 0.40813820 0.34676081 0.96049768 1 -1.165937 0 -0.315567 -0.5481 0 2.342145 0
142
+ O O108 1 0.39358672 0.44681141 0.05102957 1 -1.174078 0 -0.314818 -0.547952 0 2.329682 0
143
+ O O109 1 0.84633137 0.89489851 0.81031850 1 -1.151613 0 -0.309764 -0.537884 0 2.275166 0
144
+ O O110 1 0.95105172 0.89562552 0.80930250 1 -1.126215 0 -0.310147 -0.538445 0 2.275569 0
145
+ O O111 1 0.64702065 0.59328779 0.20046033 1 -1.179615 0 -0.315328 -0.547593 0 2.337204 0
146
+ O O112 1 0.54238013 0.58620048 0.20021884 1 -1.153249 0 -0.315139 -0.547218 0 2.336599 0
147
+ O O113 1 0.84822617 0.04150149 0.95031549 1 -1.151627 0 -0.310332 -0.538971 0 2.275151 0
148
+ O O114 1 0.95332720 0.14309954 0.06271873 1 -1.155753 0 -0.309857 -0.539047 0 2.275529 0
149
+ O O115 1 0.64843906 0.44946477 0.06094614 1 -1.179822 0 -0.314452 -0.546226 0 2.334311 0
150
+ O O116 1 0.54539723 0.34828690 0.94414029 1 -1.178216 0 -0.31608 -0.54894 0 2.335153 0
151
+ O O117 1 0.49758326 0.49452332 0.00584562 1 -1.197969 0 -0.57319 -1.030821 0 2.541201 0
qmof_database/relaxed_structures/qmof-3825fe9.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH10C4(N4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.59008850
5
+ _cell_length_b 7.64586604
6
+ _cell_length_c 11.34601226
7
+ _cell_angle_alpha 74.04681399
8
+ _cell_angle_beta 87.11246963
9
+ _cell_angle_gamma 63.12220375
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH10C4(N4O3)2
12
+ _chemical_formula_sum 'Sr2 H20 C8 N16 O12'
13
+ _cell_volume 562.59265841
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Sr Sr0 1 0.30293347 0.77489831 0.54043908 1 0 1.611762 0 1.05721 0 0 1.476455 0 1.412343 0 0 1.511145 0 1.370215 0 0 0.916052 1.450737 0 1.442419 0
49
+ Sr Sr1 1 0.69706695 0.22510207 0.45956109 1 0 1.611748 0 1.057234 0 0 1.476455 0 1.412346 0 0 1.511146 0 1.370217 0 0 0.916049 1.450737 0 1.442424 0
50
+ H H2 1 0.47072191 0.28506142 0.04515138 1 0 0.111189 0 0.956287 0 0 0.111905 0 1.034454 0 0 0.115486 0 1.0302 0 0 0.137003 0.109299 0 1.037489 0
51
+ H H3 1 0.52927652 0.71494049 0.95484858 1 0 0.111201 0 0.95629 0 0 0.111913 0 1.034468 0 0 0.115494 0 1.030213 0 0 0.137007 0.109306 0 1.037504 0
52
+ H H4 1 0.11891202 0.61593203 0.99510328 1 0 0.106222 0 0.967233 0 0 0.107259 0 1.045499 0 0 0.110744 0 1.041249 0 0 0.136152 0.104702 0 1.048568 0
53
+ H H5 1 0.88108776 0.38406681 0.00489633 1 0 0.106226 0 0.967248 0 0 0.107266 0 1.045509 0 0 0.11075 0 1.04126 0 0 0.13617 0.104711 0 1.048576 0
54
+ H H6 1 0.27981633 0.37265500 0.56339858 1 0 0.420257 0 0.891182 0 0 0.387178 0 0.958702 0 0 0.398018 0 0.94291 0 0 0.304042 0.379555 0 0.969797 0
55
+ H H7 1 0.72018341 0.62734690 0.43660045 1 0 0.420244 0 0.891194 0 0 0.387169 0 0.958708 0 0 0.398008 0 0.942917 0 0 0.304043 0.379546 0 0.969802 0
56
+ H H8 1 0.24673607 0.46005682 0.41851811 1 0 0.402047 0 0.90545 0 0 0.364817 0 0.98586 0 0 0.374836 0 0.971508 0 0 0.301638 0.357734 0 0.996007 0
57
+ H H9 1 0.75326435 0.53994355 0.58148118 1 0 0.40205 0 0.905442 0 0 0.36483 0 0.985837 0 0 0.374847 0 0.971487 0 0 0.301649 0.357747 0 0.995985 0
58
+ H H10 1 0.91299713 0.73239167 0.58909325 1 0 0.40466 0 0.90516 0 0 0.365531 0 0.984266 0 0 0.376357 0 0.968551 0 0 0.300914 0.357884 0 0.995362 0
59
+ H H11 1 0.08700261 0.26761024 0.41090667 1 0 0.404654 0 0.905171 0 0 0.365526 0 0.984271 0 0 0.376353 0 0.968556 0 0 0.300913 0.35788 0 0.995367 0
60
+ H H12 1 0.89926409 0.79593986 0.44391477 1 0 0.418865 0 0.889385 0 0 0.389417 0 0.949888 0 0 0.399851 0 0.934824 0 0 0.306402 0.382058 0 0.960512 0
61
+ H H13 1 0.10073502 0.20406052 0.55608545 1 0 0.418865 0 0.889384 0 0 0.389417 0 0.949885 0 0 0.399853 0 0.934819 0 0 0.306406 0.382058 0 0.96051 0
62
+ H H14 1 0.97526466 0.93915243 0.74258052 1 0 0.42424 0 0.874619 0 0 0.388186 0 0.947847 0 0 0.399156 0 0.931634 0 0 0.293796 0.380378 0 0.959371 0
63
+ H H15 1 0.02473377 0.06084948 0.25741944 1 0 0.424235 0 0.874621 0 0 0.388182 0 0.947847 0 0 0.399151 0 0.931635 0 0 0.293813 0.380372 0 0.959373 0
64
+ H H16 1 0.17735887 0.73012942 0.79976255 1 0 0.387056 0 0.932688 0 0 0.346375 0 1.015429 0 0 0.357176 0 0.999348 0 0 0.284797 0.338761 0 1.026743 0
65
+ H H17 1 0.82264088 0.26987249 0.20023736 1 0 0.387092 0 0.932641 0 0 0.346418 0 1.015375 0 0 0.357218 0 0.999295 0 0 0.284831 0.338803 0 1.02669 0
66
+ H H18 1 0.40164165 0.00135259 0.68908615 1 0 0.419114 0 0.885236 0 0 0.384661 0 0.955653 0 0 0.395338 0 0.939798 0 0 0.296722 0.377078 0 0.966918 0
67
+ H H19 1 0.59835809 0.99864932 0.31091376 1 0 0.419129 0 0.885216 0 0 0.384678 0 0.95563 0 0 0.395354 0 0.939775 0 0 0.296728 0.377094 0 0.966896 0
68
+ H H20 1 0.59729994 0.79063524 0.72602477 1 0 0.40021 0 0.912524 0 0 0.360498 0 0.992758 0 0 0.371292 0 0.976674 0 0 0.292707 0.352876 0 1.004096 0
69
+ H H21 1 0.40269981 0.20936667 0.27397514 1 0 0.400199 0 0.912541 0 0 0.360485 0 0.992778 0 0 0.37128 0 0.976694 0 0 0.292702 0.352863 0 1.004116 0
70
+ C C22 1 0.61697799 0.25240624 0.76916795 1 0 0.595355 0 3.876861 0 0 0.530738 0 4.184661 0 0 0.560222 0 4.187953 0 0 0.318102 0.510905 0 4.181661 0
71
+ C C23 1 0.38302112 0.74759415 0.23083315 1 0 0.595358 0 3.876875 0 0 0.530739 0 4.18468 0 0 0.560221 0 4.187973 0 0 0.318106 0.510905 0 4.181674 0
72
+ C C24 1 0.49083739 0.30642283 0.94787764 1 0 0.096719 0 3.717204 0 0 0.027272 0 4.011596 0 0 0.038363 0 4.02634 0 0 0.12788 0.020325 0 4.001241 0
73
+ C C25 1 0.50916372 0.69357603 0.05212280 1 0 0.096675 0 3.717259 0 0 0.027228 0 4.011647 0 0 0.038318 0 4.02639 0 0 0.127883 0.020279 0 4.001292 0
74
+ C C26 1 0.93038262 0.66429595 0.25832041 1 0 0.599908 0 3.860085 0 0 0.521666 0 4.173727 0 0 0.551505 0 4.174992 0 0 0.327975 0.501657 0 4.172263 0
75
+ C C27 1 0.06961848 0.33570290 0.74168002 1 0 0.599898 0 3.860125 0 0 0.521691 0 4.173751 0 0 0.551533 0 4.175017 0 0 0.32796 0.501682 0 4.172291 0
76
+ C C28 1 0.08369966 0.59916243 0.09007893 1 0 0.112322 0 3.687128 0 0 0.044161 0 3.981376 0 0 0.055192 0 3.995833 0 0 0.136308 0.03708 0 3.971428 0
77
+ C C29 1 0.91629880 0.40083642 0.90992073 1 0 0.112332 0 3.687161 0 0 0.044187 0 3.981432 0 0 0.055217 0 3.99589 0 0 0.136238 0.037108 0 3.971484 0
78
+ N N30 1 0.45826253 0.43821798 0.74613729 1 0 -0.468993 0 2.937325 0 0 -0.42921 0 3.226228 0 0 -0.447496 0 3.239233 0 0 -0.300059 -0.416632 0 3.21711 0
79
+ N N31 1 0.54173857 0.56178087 0.25386315 1 0 -0.468979 0 2.937235 0 0 -0.4292 0 3.226143 0 0 -0.447486 0 3.239151 0 0 -0.300053 -0.41663 0 3.217048 0
80
+ N N32 1 0.38334326 0.46717098 0.85754672 1 0 -0.226948 0 3.126421 0 0 -0.185695 0 3.412177 0 0 -0.195965 0 3.430004 0 0 -0.223219 -0.178688 0 3.399868 0
81
+ N N33 1 0.61665784 0.53282787 0.14245284 1 0 -0.226964 0 3.126426 0 0 -0.185715 0 3.41219 0 0 -0.195984 0 3.430018 0 0 -0.223251 -0.178709 0 3.399879 0
82
+ N N34 1 0.64039764 0.16529415 0.89958361 1 0 -0.125327 0 3.540564 0 0 -0.043752 0 3.784861 0 0 -0.06487 0 3.806858 0 0 -0.125482 -0.029694 0 3.769767 0
83
+ N N35 1 0.35960346 0.83470470 0.10041683 1 0 -0.125261 0 3.540525 0 0 -0.043682 0 3.784815 0 0 -0.0648 0 3.806815 0 0 -0.12546 -0.029621 0 3.769716 0
84
+ N N36 1 0.78915738 0.97819666 0.95592651 1 0 -0.028356 0 2.960567 0 0 -0.034376 0 3.261821 0 0 -0.02442 0 3.263848 0 0 -0.037615 -0.041481 0 3.261118 0
85
+ N N37 1 0.21084241 0.02180220 0.04407486 1 0 -0.028338 0 2.960534 0 0 -0.034361 0 3.261782 0 0 -0.024407 0 3.26381 0 0 -0.037614 -0.041467 0 3.261079 0
86
+ N N38 1 0.77406753 0.92951186 0.07047183 1 0 -0.018717 0 2.959727 0 0 -0.025988 0 3.265574 0 0 -0.015957 0 3.267103 0 0 -0.035767 -0.033101 0 3.265216 0
87
+ N N39 1 0.22593289 0.07048852 0.92952834 1 0 -0.01874 0 2.959807 0 0 -0.025976 0 3.265654 0 0 -0.015945 0 3.267182 0 0 -0.035751 -0.033091 0 3.265296 0
88
+ N N40 1 0.92281390 0.74378811 0.12997924 1 0 -0.117343 0 3.538049 0 0 -0.036861 0 3.786301 0 0 -0.057713 0 3.808763 0 0 -0.121792 -0.022983 0 3.770932 0
89
+ N N41 1 0.07718456 0.25621073 0.87002042 1 0 -0.117382 0 3.538224 0 0 -0.036983 0 3.786551 0 0 -0.057835 0 3.809012 0 0 -0.121802 -0.023104 0 3.771185 0
90
+ N N42 1 0.09140501 0.48140936 0.29061288 1 0 -0.438853 0 3.012233 0 0 -0.375035 0 3.270308 0 0 -0.392388 0 3.278619 0 0 -0.245056 -0.363348 0 3.264783 0
91
+ N N43 1 0.90859409 0.51859102 0.70938734 1 0 -0.438846 0 3.012254 0 0 -0.375032 0 3.270316 0 0 -0.392386 0 3.278627 0 0 -0.245044 -0.363346 0 3.264794 0
92
+ N N44 1 0.18426139 0.44347424 0.18482356 1 0 -0.211684 0 3.051868 0 0 -0.179699 0 3.330715 0 0 -0.188388 0 3.345363 0 0 -0.218502 -0.173836 0 3.320853 0
93
+ N N45 1 0.81573839 0.55652461 0.81517605 1 0 -0.2117 0 3.051913 0 0 -0.179711 0 3.330751 0 0 -0.188399 0 3.3454 0 0 -0.218489 -0.173849 0 3.320892 0
94
+ O O46 1 0.72915711 0.16221203 0.69663817 1 0 -0.662624 0 1.991278 0 0 -0.597071 0 2.227533 0 0 -0.62396 0 2.219781 0 0 -0.342245 -0.577792 0 2.23212 0
95
+ O O47 1 0.27084535 0.83778377 0.30336279 1 0 -0.66264 0 1.991359 0 0 -0.597077 0 2.22761 0 0 -0.623959 0 2.219853 0 0 -0.342251 -0.577798 0 2.232195 0
96
+ O O48 1 0.80554545 0.75513842 0.32635597 1 0 -0.639682 0 2.134014 0 0 -0.566458 0 2.361429 0 0 -0.592533 0 2.35249 0 0 -0.286198 -0.548239 0 2.367245 0
97
+ O O49 1 0.19445629 0.24486196 0.67364416 1 0 -0.639638 0 2.133986 0 0 -0.566419 0 2.361396 0 0 -0.592489 0 2.352437 0 0 -0.286172 -0.548201 0 2.367212 0
98
+ O O50 1 0.32735795 0.44326735 0.49116331 1 0 -0.916699 0 1.911812 0 0 -0.85596 0 2.123148 0 0 -0.876849 0 2.09251 0 0 -0.647351 -0.841044 0 2.1445 0
99
+ O O51 1 0.67264180 0.55673456 0.50883660 1 0 -0.916695 0 1.911836 0 0 -0.85596 0 2.123168 0 0 -0.87685 0 2.092531 0 0 -0.647359 -0.841045 0 2.144519 0
100
+ O O52 1 0.93177113 0.82908960 0.51621894 1 0 -0.89902 0 1.878113 0 0 -0.83125 0 2.074232 0 0 -0.852645 0 2.043024 0 0 -0.641995 -0.816002 0 2.096016 0
101
+ O O53 1 0.06822862 0.17091231 0.48378097 1 0 -0.89901 0 1.878111 0 0 -0.831237 0 2.074223 0 0 -0.852631 0 2.043014 0 0 -0.641992 -0.81599 0 2.096014 0
102
+ O O54 1 0.11498599 0.85583036 0.73059417 1 0 -0.881406 0 1.868291 0 0 -0.82689 0 2.064095 0 0 -0.845723 0 2.032332 0 0 -0.634829 -0.81319 0 2.086253 0
103
+ O O55 1 0.88501375 0.14417154 0.26940486 1 0 -0.881423 0 1.868292 0 0 -0.826917 0 2.064085 0 0 -0.845747 0 2.032325 0 0 -0.634869 -0.813215 0 2.086247 0
104
+ O O56 1 0.50130181 0.89328735 0.65598138 1 0 -0.874282 0 1.812339 0 0 -0.817894 0 1.995459 0 0 -0.8358 0 1.963966 0 0 -0.620385 -0.805011 0 2.017464 0
105
+ O O57 1 0.49869729 0.10671303 0.34401885 1 0 -0.874283 0 1.812345 0 0 -0.817894 0 1.995465 0 0 -0.8358 0 1.963973 0 0 -0.620382 -0.805011 0 2.017472 0
qmof_database/relaxed_structures/qmof-3afdaa9.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH14C13SNO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.21111820
5
+ _cell_length_b 10.29980620
6
+ _cell_length_c 17.71808049
7
+ _cell_angle_alpha 92.20685005
8
+ _cell_angle_beta 94.79649442
9
+ _cell_angle_gamma 93.56842119
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH14C13SNO7
12
+ _chemical_formula_sum 'K4 H56 C52 S4 N4 O28'
13
+ _cell_volume 1488.88706699
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.57842282 0.17539324 0.96724031 1 0 0.926998 0 0.468611 0 0 0.891435 0 0.64034 0 0 0.903803 0 0.618712 0 0 0.79662 0.881786 0 0.656359 0
49
+ K K1 1 0.42156623 0.82459964 0.03275959 1 0 0.926994 0 0.468613 0 0 0.891413 0 0.640368 0 0 0.903791 0 0.618727 0 0 0.796626 0.881766 0 0.656396 0
50
+ K K2 1 0.10665734 0.26716257 0.95813138 1 0 0.932575 0 0.435847 0 0 0.89277 0 0.605646 0 0 0.905484 0 0.583316 0 0 0.769343 0.882993 0 0.621877 0
51
+ K K3 1 0.89334785 0.73283425 0.04186468 1 0 0.932589 0 0.435829 0 0 0.892812 0 0.605593 0 0 0.905495 0 0.583296 0 0 0.769372 0.883044 0 0.621804 0
52
+ H H4 1 0.27532284 0.60876822 0.60254898 1 0 0.091389 0 0.963164 0 0 0.10047 0 1.029811 0 0 0.103149 0 1.027634 0 0 0.101671 0.0983 0 1.031749 0
53
+ H H5 1 0.72467938 0.39123637 0.39745392 1 0 0.091404 0 0.963192 0 0 0.100525 0 1.029796 0 0 0.103206 0 1.027613 0 0 0.101705 0.098355 0 1.031733 0
54
+ H H6 1 0.18361192 0.58069869 0.73125074 1 0 0.104074 0 0.987692 0 0 0.110901 0 1.057387 0 0 0.11409 0 1.057284 0 0 0.096476 0.1086 0 1.057738 0
55
+ H H7 1 0.81638020 0.41930197 0.26875058 1 0 0.10405 0 0.987711 0 0 0.110887 0 1.057396 0 0 0.114072 0 1.057306 0 0 0.096472 0.108574 0 1.057764 0
56
+ H H8 1 0.92567503 0.21459724 0.65439256 1 0 0.132559 0 0.96323 0 0 0.142316 0 1.026557 0 0 0.14526 0 1.027236 0 0 0.10482 0.140164 0 1.026375 0
57
+ H H9 1 0.07432791 0.78540151 0.34560628 1 0 0.132568 0 0.963222 0 0 0.142315 0 1.026545 0 0 0.14526 0 1.027225 0 0 0.104817 0.140166 0 1.026354 0
58
+ H H10 1 0.28401263 0.53574122 0.47316055 1 0 0.070359 0 0.939796 0 0 0.081568 0 1.00593 0 0 0.084776 0 1.001049 0 0 0.113069 0.079003 0 1.009741 0
59
+ H H11 1 0.71599784 0.46425949 0.52684256 1 0 0.070352 0 0.939796 0 0 0.081586 0 1.005897 0 0 0.084773 0 1.001035 0 0 0.113079 0.079021 0 1.009707 0
60
+ H H12 1 0.03868158 0.22741060 0.30697944 1 0 0.100052 0 0.975222 0 0 0.107785 0 1.041456 0 0 0.109652 0 1.043148 0 0 0.101839 0.106468 0 1.040392 0
61
+ H H13 1 0.96132178 0.77259302 0.69302292 1 0 0.100086 0 0.975178 0 0 0.10781 0 1.041418 0 0 0.109674 0 1.043114 0 0 0.101842 0.106489 0 1.040355 0
62
+ H H14 1 0.12329474 0.23574993 0.17594467 1 0 0.097006 0 0.973274 0 0 0.103602 0 1.041256 0 0 0.107204 0 1.038419 0 0 0.104803 0.100989 0 1.043296 0
63
+ H H15 1 0.87670457 0.76424881 0.82405799 1 0 0.097034 0 0.973372 0 0 0.103638 0 1.041326 0 0 0.107241 0 1.03849 0 0 0.104816 0.101023 0 1.043367 0
64
+ H H16 1 0.51477425 0.52106425 0.25343227 1 0 0.096885 0 0.963 0 0 0.105936 0 1.027531 0 0 0.108986 0 1.025826 0 0 0.104499 0.103645 0 1.028936 0
65
+ H H17 1 0.48522869 0.47893450 0.74656714 1 0 0.096901 0 0.962994 0 0 0.105943 0 1.027542 0 0 0.109003 0 1.025806 0 0 0.104503 0.103646 0 1.028956 0
66
+ H H18 1 0.43116357 0.51226933 0.38369092 1 0 0.107717 0 0.958969 0 0 0.117392 0 1.021611 0 0 0.120067 0 1.020931 0 0 0.106402 0.115491 0 1.02219 0
67
+ H H19 1 0.56883867 0.48773624 0.61630750 1 0 0.107657 0 0.958973 0 0 0.117341 0 1.0216 0 0 0.120012 0 1.020923 0 0 0.106407 0.115439 0 1.022186 0
68
+ H H20 1 0.79489128 0.91590978 0.59249316 1 0 0.09375 0 0.951623 0 0 0.103916 0 1.015608 0 0 0.106478 0 1.013475 0 0 0.103367 0.101894 0 1.017331 0
69
+ H H21 1 0.20511059 0.08409092 0.40750682 1 0 0.093714 0 0.951668 0 0 0.103906 0 1.015625 0 0 0.106472 0 1.013491 0 0 0.10332 0.101881 0 1.017347 0
70
+ H H22 1 0.71616689 0.95344210 0.72369602 1 0 0.106682 0 0.987048 0 0 0.113377 0 1.0566 0 0 0.116631 0 1.056502 0 0 0.096722 0.111102 0 1.056736 0
71
+ H H23 1 0.28383377 0.04655859 0.27630448 1 0 0.106654 0 0.987056 0 0 0.113366 0 1.056599 0 0 0.11661 0 1.05651 0 0 0.096737 0.111091 0 1.056735 0
72
+ H H24 1 0.44131180 0.27712554 0.64995494 1 0 0.134967 0 0.941175 0 0 0.147789 0 0.998046 0 0 0.151132 0 0.997788 0 0 0.107993 0.145407 0 0.998313 0
73
+ H H25 1 0.55869145 0.72287711 0.35004457 1 0 0.134999 0 0.941119 0 0 0.147791 0 0.998028 0 0 0.151127 0 0.997786 0 0 0.10799 0.14541 0 0.998292 0
74
+ H H26 1 0.79143159 0.96944022 0.46487450 1 0 0.067994 0 0.946828 0 0 0.079253 0 1.012848 0 0 0.082371 0 1.007915 0 0 0.112872 0.076776 0 1.016719 0
75
+ H H27 1 0.20857418 0.03056341 0.53512512 1 0 0.067971 0 0.946847 0 0 0.079216 0 1.012878 0 0 0.082334 0 1.007945 0 0 0.112855 0.076736 0 1.016751 0
76
+ H H28 1 0.56561896 0.24965261 0.30099379 1 0 0.098657 0 0.971174 0 0 0.108751 0 1.034556 0 0 0.110721 0 1.035718 0 0 0.101363 0.107377 0 1.033852 0
77
+ H H29 1 0.43438423 0.75034907 0.69900682 1 0 0.098614 0 0.971219 0 0 0.108696 0 1.034637 0 0 0.110675 0 1.035773 0 0 0.101321 0.10732 0 1.033931 0
78
+ H H30 1 0.64430360 0.22620056 0.16910475 1 0 0.092762 0 0.981117 0 0 0.099448 0 1.049951 0 0 0.103114 0 1.046899 0 0 0.103884 0.096706 0 1.052283 0
79
+ H H31 1 0.35569179 0.77379526 0.83089488 1 0 0.092724 0 0.981115 0 0 0.099435 0 1.049925 0 0 0.103099 0 1.046879 0 0 0.103905 0.096694 0 1.052253 0
80
+ H H32 1 0.96520389 0.92809392 0.23698446 1 0 0.104002 0 0.947716 0 0 0.114553 0 1.00764 0 0 0.118202 0 1.005195 0 0 0.110123 0.111781 0 1.009697 0
81
+ H H33 1 0.03479546 0.07190579 0.76301427 1 0 0.104003 0 0.947702 0 0 0.114548 0 1.007635 0 0 0.118197 0 1.005192 0 0 0.110128 0.111776 0 1.0097 0
82
+ H H34 1 0.89358660 0.95528775 0.36853079 1 0 0.10476 0 0.97413 0 0 0.114251 0 1.037906 0 0 0.11694 0 1.037117 0 0 0.104728 0.112299 0 1.038669 0
83
+ H H35 1 0.10641664 0.04471490 0.63146815 1 0 0.10474 0 0.97408 0 0 0.114202 0 1.037902 0 0 0.11689 0 1.037115 0 0 0.104713 0.112263 0 1.038659 0
84
+ H H36 1 0.40678955 0.37336731 0.86511575 1 0 0.41567 0 0.891369 0 0 0.388106 0 0.950447 0 0 0.397703 0 0.936188 0 0 0.288007 0.381264 0 0.960625 0
85
+ H H37 1 0.59320340 0.62662850 0.13488492 1 0 0.415638 0 0.891425 0 0 0.388079 0 0.950496 0 0 0.397677 0 0.936234 0 0 0.287949 0.381239 0 0.960671 0
86
+ H H38 1 0.82986502 0.30946043 0.83664628 1 0 0.425968 0 0.861196 0 0 0.402828 0 0.91191 0 0 0.41183 0 0.898581 0 0 0.302202 0.396357 0 0.921548 0
87
+ H H39 1 0.17013427 0.69053832 0.16335412 1 0 0.42595 0 0.861211 0 0 0.402826 0 0.911902 0 0 0.411827 0 0.898574 0 0 0.302223 0.396354 0 0.921539 0
88
+ H H40 1 0.79268666 0.00204419 0.87439530 1 0 0.438796 0 0.85807 0 0 0.410213 0 0.917148 0 0 0.420015 0 0.90277 0 0 0.302426 0.40317 0 0.92754 0
89
+ H H41 1 0.20731024 0.99795553 0.12560278 1 0 0.438755 0 0.858123 0 0 0.410242 0 0.917092 0 0 0.420043 0 0.902717 0 0 0.302465 0.403203 0 0.927478 0
90
+ H H42 1 0.24437992 0.55045530 0.88199360 1 0 0.425278 0 0.87574 0 0 0.395958 0 0.936777 0 0 0.405423 0 0.922779 0 0 0.300663 0.389254 0 0.946708 0
91
+ H H43 1 0.75562317 0.44954541 0.11800530 1 0 0.425328 0 0.875687 0 0 0.396001 0 0.936735 0 0 0.405468 0 0.922732 0 0 0.300696 0.389302 0 0.946657 0
92
+ H H44 1 0.39636442 0.23792158 0.82071427 1 0 0.423154 0 0.872536 0 0 0.395827 0 0.930655 0 0 0.405504 0 0.91632 0 0 0.293892 0.388942 0 0.940855 0
93
+ H H45 1 0.60361875 0.76207420 0.17928548 1 0 0.423105 0 0.872646 0 0 0.395843 0 0.930645 0 0 0.405516 0 0.916313 0 0 0.293923 0.388959 0 0.940841 0
94
+ H H46 1 0.78609339 0.39948110 0.90355100 1 0 0.418863 0 0.889184 0 0 0.391893 0 0.946996 0 0 0.401675 0 0.932622 0 0 0.288428 0.38479 0 0.957417 0
95
+ H H47 1 0.21390490 0.60052057 0.09644830 1 0 0.418811 0 0.88924 0 0 0.391823 0 0.947077 0 0 0.401605 0 0.932705 0 0 0.288433 0.38472 0 0.9575 0
96
+ H H48 1 0.63859213 0.90315910 0.87575801 1 0 0.434949 0 0.862637 0 0 0.406464 0 0.922702 0 0 0.415469 0 0.909543 0 0 0.302397 0.399835 0 0.932372 0
97
+ H H49 1 0.36140698 0.09683770 0.12423952 1 0 0.434979 0 0.862607 0 0 0.406469 0 0.922716 0 0 0.415475 0 0.909557 0 0 0.302402 0.399836 0 0.932397 0
98
+ H H50 1 0.09452978 0.63396944 0.88941519 1 0 0.430318 0 0.861294 0 0 0.402666 0 0.920088 0 0 0.41146 0 0.907144 0 0 0.303358 0.396411 0 0.929298 0
99
+ H H51 1 0.90547075 0.36602930 0.11058638 1 0 0.430308 0 0.861307 0 0 0.402669 0 0.920081 0 0 0.411462 0 0.907139 0 0 0.303352 0.396413 0 0.92929 0
100
+ H H52 1 0.04275289 0.45161648 0.80708457 1 0 0.393653 0 0.893366 0 0 0.366929 0 0.966046 0 0 0.377646 0 0.954775 0 0 0.301887 0.359394 0 0.973826 0
101
+ H H53 1 0.95724387 0.54838128 0.19291572 1 0 0.393648 0 0.893372 0 0 0.366923 0 0.966055 0 0 0.377641 0 0.954785 0 0 0.301895 0.359385 0 0.973842 0
102
+ H H54 1 0.07434503 0.25267484 0.46935943 1 0 0.339415 0 0.949669 0 0 0.302368 0 1.042575 0 0 0.31471 0 1.030607 0 0 0.290091 0.293749 0 1.050854 0
103
+ H H55 1 0.92566320 0.74732879 0.53064197 1 0 0.3394 0 0.94976 0 0 0.302315 0 1.042711 0 0 0.314661 0 1.030738 0 0 0.290044 0.293694 0 1.050988 0
104
+ H H56 1 0.58343550 0.07522276 0.80081031 1 0 0.402973 0 0.888751 0 0 0.376029 0 0.958902 0 0 0.386689 0 0.94782 0 0 0.304726 0.368511 0 0.96667 0
105
+ H H57 1 0.41656385 0.92477696 0.19918843 1 0 0.402957 0 0.888728 0 0 0.376052 0 0.958819 0 0 0.386707 0 0.947744 0 0 0.304724 0.368534 0 0.966588 0
106
+ H H58 1 0.56840811 0.22585915 0.46095158 1 0 0.343101 0 0.941835 0 0 0.305766 0 1.036682 0 0 0.318072 0 1.024572 0 0 0.289964 0.297179 0 1.045004 0
107
+ H H59 1 0.43159255 0.77414154 0.53904835 1 0 0.343121 0 0.941819 0 0 0.305771 0 1.036688 0 0 0.318078 0 1.024574 0 0 0.289964 0.297178 0 1.045024 0
108
+ C C60 1 0.20286313 0.52095158 0.61481068 1 0 -0.034705 0 3.780142 0 0 -0.060487 0 4.039195 0 0 -0.053945 0 4.058655 0 0 -0.083822 -0.064171 0 4.025571 0
109
+ C C61 1 0.79713643 0.47905008 0.38519319 1 0 -0.03487 0 3.780267 0 0 -0.060688 0 4.039325 0 0 -0.054143 0 4.058779 0 0 -0.083925 -0.064375 0 4.0257 0
110
+ C C62 1 0.15198282 0.50609918 0.68640721 1 0 -0.253498 0 3.792055 0 0 -0.274325 0 4.051896 0 0 -0.285974 0 4.073568 0 0 -0.127047 -0.266738 0 4.03728 0
111
+ C C63 1 0.84800946 0.49390344 0.31359416 1 0 -0.253397 0 3.792002 0 0 -0.274219 0 4.051834 0 0 -0.285868 0 4.073502 0 0 -0.127003 -0.266619 0 4.037238 0
112
+ C C64 1 0.05062915 0.39516730 0.70058303 1 0 0.392502 0 3.821022 0 0 0.382369 0 4.081894 0 0 0.399898 0 4.094272 0 0 0.093208 0.370552 0 4.073246 0
113
+ C C65 1 0.94936647 0.60483143 0.29941668 1 0 0.392491 0 3.82116 0 0 0.382331 0 4.082043 0 0 0.399863 0 4.09442 0 0 0.0932 0.370502 0 4.073401 0
114
+ C C66 1 0.00562352 0.29902450 0.64346611 1 0 -0.333347 0 3.67778 0 0 -0.360063 0 3.932065 0 0 -0.373005 0 3.950451 0 0 -0.126336 -0.351555 0 3.919846 0
115
+ C C67 1 0.99437584 0.70097522 0.35653319 1 0 -0.333358 0 3.677776 0 0 -0.360025 0 3.932019 0 0 -0.372968 0 3.950405 0 0 -0.126326 -0.351511 0 3.919794 0
116
+ C C68 1 0.06331260 0.31180736 0.57186366 1 0 0.349568 0 3.787738 0 0 0.33854 0 4.044011 0 0 0.355941 0 4.057938 0 0 0.097313 0.326899 0 4.034303 0
117
+ C C69 1 0.93669172 0.68819334 0.42813584 1 0 0.349573 0 3.787702 0 0 0.338529 0 4.043981 0 0 0.355931 0 4.057908 0 0 0.097297 0.326881 0 4.034282 0
118
+ C C70 1 0.16152651 0.42568228 0.55581646 1 0 -0.139654 0 3.849171 0 0 -0.125039 0 4.095455 0 0 -0.140836 0 4.123414 0 0 -0.043007 -0.114685 0 4.076322 0
119
+ C C71 1 0.83847805 0.57432134 0.44418425 1 0 -0.13958 0 3.849103 0 0 -0.124989 0 4.095423 0 0 -0.140789 0 4.123383 0 0 -0.042975 -0.114631 0 4.076288 0
120
+ C C72 1 0.21313588 0.44415316 0.48178390 1 0 0.178399 0 3.678464 0 0 0.133819 0 3.94045 0 0 0.152332 0 3.947839 0 0 0.076414 0.12177 0 3.935303 0
121
+ C C73 1 0.78686846 0.55584754 0.51821786 1 0 0.178448 0 3.678132 0 0 0.133859 0 3.940104 0 0 0.152394 0 3.947504 0 0 0.076435 0.121807 0 3.934952 0
122
+ C C74 1 0.22699841 0.36987850 0.35444699 1 0 0.245066 0 3.806689 0 0 0.242136 0 4.0516 0 0 0.250513 0 4.073012 0 0 0.101583 0.236606 0 4.036905 0
123
+ C C75 1 0.77300233 0.63012317 0.64555353 1 0 0.245261 0 3.806535 0 0 0.242157 0 4.05168 0 0 0.250536 0 4.073095 0 0 0.101617 0.236629 0 4.036978 0
124
+ C C76 1 0.14275324 0.29168618 0.29473045 1 0 -0.134735 0 3.68938 0 0 -0.149341 0 3.937376 0 0 -0.154897 0 3.957978 0 0 -0.085208 -0.145732 0 3.923486 0
125
+ C C77 1 0.85725003 0.70831647 0.70527075 1 0 -0.134841 0 3.68943 0 0 -0.149394 0 3.937476 0 0 -0.154947 0 3.958077 0 0 -0.085261 -0.145782 0 3.92358 0
126
+ C C78 1 0.19016983 0.29629764 0.22151201 1 0 -0.05347 0 3.753054 0 0 -0.077357 0 4.001594 0 0 -0.07462 0 4.01948 0 0 -0.086612 -0.078946 0 3.989624 0
127
+ C C79 1 0.80982969 0.70370402 0.77848904 1 0 -0.053433 0 3.753279 0 0 -0.077286 0 4.00178 0 0 -0.074562 0 4.019659 0 0 -0.086559 -0.078881 0 3.989806 0
128
+ C C80 1 0.32430033 0.37943160 0.20658801 1 0 -0.155105 0 3.771369 0 0 -0.12799 0 4.019455 0 0 -0.136439 0 4.04149 0 0 -0.031081 -0.12275 0 4.004964 0
129
+ C C81 1 0.67570392 0.62056813 0.79341259 1 0 -0.155172 0 3.771438 0 0 -0.128124 0 4.01962 0 0 -0.13654 0 4.041612 0 0 -0.031132 -0.122879 0 4.005119 0
130
+ C C82 1 0.40891960 0.45824812 0.26494129 1 0 -0.05005 0 3.776035 0 0 -0.075823 0 4.026359 0 0 -0.073039 0 4.045084 0 0 -0.085494 -0.077439 0 4.013764 0
131
+ C C83 1 0.59108107 0.54175258 0.73505920 1 0 -0.05009 0 3.775967 0 0 -0.075845 0 4.026285 0 0 -0.073069 0 4.045012 0 0 -0.085508 -0.077457 0 4.013698 0
132
+ C C84 1 0.36130766 0.45304191 0.33838951 1 0 -0.153426 0 3.689929 0 0 -0.169466 0 3.937786 0 0 -0.175692 0 3.958849 0 0 -0.088146 -0.165456 0 3.923386 0
133
+ C C85 1 0.63869200 0.54696170 0.66160989 1 0 -0.153367 0 3.689806 0 0 -0.169353 0 3.937712 0 0 -0.175577 0 3.958779 0 0 -0.08813 -0.165352 0 3.923325 0
134
+ C C86 1 0.72056522 0.99641935 0.60590424 1 0 -0.029129 0 3.770401 0 0 -0.055013 0 4.030981 0 0 -0.047987 0 4.048858 0 0 -0.081494 -0.059111 0 4.018391 0
135
+ C C87 1 0.27943916 0.00358233 0.39409416 1 0 -0.029297 0 3.770532 0 0 -0.055205 0 4.031135 0 0 -0.048177 0 4.048997 0 0 -0.081493 -0.059303 0 4.018544 0
136
+ C C88 1 0.67771378 0.01678626 0.67878522 1 0 -0.252858 0 3.785977 0 0 -0.275327 0 4.049421 0 0 -0.286456 0 4.069747 0 0 -0.126516 -0.268056 0 4.035539 0
137
+ C C89 1 0.32228809 0.98321443 0.32121419 1 0 -0.252592 0 3.785991 0 0 -0.275087 0 4.049412 0 0 -0.286206 0 4.069748 0 0 -0.126511 -0.267822 0 4.035531 0
138
+ C C90 1 0.57653747 0.11882543 0.69449378 1 0 0.389251 0 3.823378 0 0 0.377037 0 4.085963 0 0 0.394578 0 4.098362 0 0 0.092442 0.365284 0 4.077245 0
139
+ C C91 1 0.42346701 0.88117722 0.30550633 1 0 0.389111 0 3.82358 0 0 0.376946 0 4.086103 0 0 0.394482 0 4.098502 0 0 0.09245 0.365202 0 4.077376 0
140
+ C C92 1 0.52183000 0.20026652 0.63763809 1 0 -0.330619 0 3.678645 0 0 -0.358349 0 3.936317 0 0 -0.370887 0 3.95379 0 0 -0.124753 -0.350153 0 3.924592 0
141
+ C C93 1 0.47817447 0.79973613 0.36236202 1 0 -0.330685 0 3.678887 0 0 -0.358404 0 3.936537 0 0 -0.370943 0 3.95401 0 0 -0.124766 -0.350212 0 3.924811 0
142
+ C C94 1 0.57004033 0.18170414 0.56435497 1 0 0.349187 0 3.790395 0 0 0.338146 0 4.048084 0 0 0.355158 0 4.062143 0 0 0.096906 0.326699 0 4.038383 0
143
+ C C95 1 0.42996138 0.81829462 0.43564326 1 0 0.349221 0 3.790433 0 0 0.338184 0 4.048112 0 0 0.355196 0 4.062169 0 0 0.096911 0.326733 0 4.038417 0
144
+ C C96 1 0.66996636 0.07737089 0.54728661 1 0 -0.136724 0 3.853136 0 0 -0.122056 0 4.097553 0 0 -0.137421 0 4.125068 0 0 -0.041147 -0.111975 0 4.078824 0
145
+ C C97 1 0.33003812 0.92263176 0.45271351 1 0 -0.136651 0 3.853019 0 0 -0.122001 0 4.097462 0 0 -0.137364 0 4.124977 0 0 -0.041163 -0.111919 0 4.078733 0
146
+ C C98 1 0.71787013 0.05362538 0.47278907 1 0 0.183551 0 3.694504 0 0 0.139111 0 3.957474 0 0 0.157643 0 3.96488 0 0 0.07527 0.126965 0 3.952316 0
147
+ C C99 1 0.28213427 0.94637630 0.52721046 1 0 0.183596 0 3.694625 0 0 0.139167 0 3.957565 0 0 0.157698 0 3.964971 0 0 0.075311 0.127019 0 3.952402 0
148
+ C C100 1 0.72380578 0.10549461 0.34443480 1 0 0.236749 0 3.815145 0 0 0.235037 0 4.060713 0 0 0.243211 0 4.081974 0 0 0.097612 0.229593 0 4.046311 0
149
+ C C101 1 0.27619359 0.89450511 0.65556563 1 0 0.236744 0 3.815217 0 0 0.235066 0 4.060708 0 0 0.243241 0 4.081967 0 0 0.097609 0.229629 0 4.046297 0
150
+ C C102 1 0.65474043 0.18055885 0.28670953 1 0 -0.137063 0 3.697059 0 0 -0.153183 0 3.946101 0 0 -0.15844 0 3.966033 0 0 -0.087475 -0.149806 0 3.932753 0
151
+ C C103 1 0.34526016 0.81944087 0.71329094 1 0 -0.137039 0 3.697061 0 0 -0.15318 0 3.946095 0 0 -0.158432 0 3.966031 0 0 -0.087469 -0.149807 0 3.932742 0
152
+ C C104 1 0.69819874 0.16695893 0.21295408 1 0 -0.054058 0 3.757113 0 0 -0.078049 0 4.004702 0 0 -0.07525 0 4.022543 0 0 -0.087548 -0.079576 0 3.992737 0
153
+ C C105 1 0.30179443 0.83303980 0.78704553 1 0 -0.053983 0 3.757185 0 0 -0.077955 0 4.004821 0 0 -0.075159 0 4.022675 0 0 -0.087553 -0.079485 0 3.992847 0
154
+ C C106 1 0.81043421 0.07606638 0.19506438 1 0 -0.147296 0 3.762304 0 0 -0.118404 0 4.00491 0 0 -0.12684 0 4.027005 0 0 -0.025371 -0.113177 0 3.990286 0
155
+ C C107 1 0.18956132 0.92393138 0.80493474 1 0 -0.147276 0 3.762386 0 0 -0.118511 0 4.005153 0 0 -0.126955 0 4.027268 0 0 -0.025355 -0.113279 0 3.990519 0
156
+ C C108 1 0.87849285 0.99906741 0.25125517 1 0 -0.04526 0 3.761676 0 0 -0.070994 0 4.010585 0 0 -0.06834 0 4.028923 0 0 -0.080569 -0.072424 0 3.998244 0
157
+ C C109 1 0.12150405 0.00093230 0.74874348 1 0 -0.045272 0 3.761706 0 0 -0.070957 0 4.010624 0 0 -0.068302 0 4.028963 0 0 -0.080559 -0.072391 0 3.998298 0
158
+ C C110 1 0.83680635 0.01453575 0.32542392 1 0 -0.15787 0 3.699389 0 0 -0.174768 0 3.94939 0 0 -0.180773 0 3.97015 0 0 -0.090788 -0.170955 0 3.935512 0
159
+ C C111 1 0.16319560 0.98546592 0.67457552 1 0 -0.157787 0 3.699436 0 0 -0.17468 0 3.949449 0 0 -0.180682 0 3.970206 0 0 -0.090764 -0.170883 0 3.935567 0
160
+ S S112 1 0.38379549 0.38406109 0.11300702 1 0 1.318365 0 5.646433 0 0 1.214205 0 6.173478 0 0 1.261414 0 6.149282 0 0 0.514377 1.18159 0 6.189116 0
161
+ S S113 1 0.61620716 0.61593377 0.88699341 1 0 1.318374 0 5.646474 0 0 1.214243 0 6.173533 0 0 1.261441 0 6.14933 0 0 0.514331 1.18163 0 6.189169 0
162
+ S S114 1 0.86029233 0.05724522 0.10005368 1 0 1.32231 0 5.674512 0 0 1.227613 0 6.198081 0 0 1.275137 0 6.173125 0 0 0.48869 1.194886 0 6.214085 0
163
+ S S115 1 0.13970099 0.94275546 0.89994543 1 0 1.322214 0 5.674681 0 0 1.227564 0 6.198253 0 0 1.275089 0 6.173306 0 0 0.488642 1.194843 0 6.21425 0
164
+ N N116 1 0.17411913 0.35667479 0.42660160 1 0 -0.389262 0 3.202935 0 0 -0.330835 0 3.459816 0 0 -0.34937 0 3.472948 0 0 -0.325556 -0.318307 0 3.450665 0
165
+ N N117 1 0.82588911 0.64332885 0.57340094 1 0 -0.389384 0 3.202803 0 0 -0.330879 0 3.459724 0 0 -0.349424 0 3.472858 0 0 -0.325571 -0.31834 0 3.450554 0
166
+ N N118 1 0.67518778 0.12788458 0.41722423 1 0 -0.4012 0 3.195309 0 0 -0.343926 0 3.453281 0 0 -0.362744 0 3.467143 0 0 -0.328497 -0.331226 0 3.443729 0
167
+ N N119 1 0.32481914 0.87211808 0.58277597 1 0 -0.40127 0 3.195395 0 0 -0.343952 0 3.453275 0 0 -0.362773 0 3.467142 0 0 -0.328482 -0.33125 0 3.443715 0
168
+ O O120 1 0.99355395 0.38044472 0.76941916 1 0 -0.548008 0 2.137526 0 0 -0.490888 0 2.3452 0 0 -0.511259 0 2.334549 0 0 -0.346696 -0.476072 0 2.351958 0
169
+ O O121 1 0.00644160 0.61955304 0.23058221 1 0 -0.547996 0 2.137582 0 0 -0.490905 0 2.345314 0 0 -0.511265 0 2.334634 0 0 -0.346713 -0.476093 0 2.352091 0
170
+ O O122 1 0.02565401 0.21713960 0.51772573 1 0 -0.497879 0 2.119882 0 0 -0.44432 0 2.343509 0 0 -0.466382 0 2.336255 0 0 -0.337751 -0.428696 0 2.348273 0
171
+ O O123 1 0.97435282 0.78286209 0.48227333 1 0 -0.497913 0 2.119932 0 0 -0.444312 0 2.343568 0 0 -0.466376 0 2.336309 0 0 -0.337737 -0.428689 0 2.348332 0
172
+ O O124 1 0.39561751 0.24843621 0.08464659 1 0 -0.738874 0 2.023425 0 0 -0.687853 0 2.282383 0 0 -0.708723 0 2.266905 0 0 -0.403968 -0.672694 0 2.292504 0
173
+ O O125 1 0.60437781 0.75155863 0.91535358 1 0 -0.738835 0 2.023346 0 0 -0.687846 0 2.282325 0 0 -0.708711 0 2.26684 0 0 -0.403991 -0.6727 0 2.292463 0
174
+ O O126 1 0.25551081 0.44649268 0.06690602 1 0 -0.694485 0 1.981529 0 0 -0.640139 0 2.22263 0 0 -0.660799 0 2.206748 0 0 -0.378144 -0.625257 0 2.233129 0
175
+ O O127 1 0.74449846 0.55350902 0.93309313 1 0 -0.69452 0 1.981611 0 0 -0.640166 0 2.222695 0 0 -0.660822 0 2.206813 0 0 -0.378178 -0.625286 0 2.233181 0
176
+ O O128 1 0.54370009 0.45882858 0.11786898 1 0 -0.692094 0 2.044946 0 0 -0.625776 0 2.286135 0 0 -0.646736 0 2.268765 0 0 -0.320483 -0.610973 0 2.297716 0
177
+ O O129 1 0.45630569 0.54115947 0.88213141 1 0 -0.692094 0 2.044986 0 0 -0.625793 0 2.28618 0 0 -0.646758 0 2.268823 0 0 -0.320369 -0.610981 0 2.297751 0
178
+ O O130 1 0.52958167 0.13824108 0.76523914 1 0 -0.552557 0 2.15688 0 0 -0.486962 0 2.360522 0 0 -0.508691 0 2.351403 0 0 -0.342926 -0.471487 0 2.366541 0
179
+ O O131 1 0.47041784 0.86176058 0.23476021 1 0 -0.552463 0 2.156888 0 0 -0.486951 0 2.360494 0 0 -0.508667 0 2.351369 0 0 -0.342908 -0.471479 0 2.366511 0
180
+ O O132 1 0.52140409 0.26169240 0.50972431 1 0 -0.501787 0 2.101043 0 0 -0.45082 0 2.325409 0 0 -0.472187 0 2.317414 0 0 -0.343116 -0.435744 0 2.33065 0
181
+ O O133 1 0.47859764 0.73830635 0.49027562 1 0 -0.501828 0 2.10099 0 0 -0.45086 0 2.325362 0 0 -0.472225 0 2.31737 0 0 -0.343138 -0.43578 0 2.33061 0
182
+ O O134 1 0.00273829 0.97671552 0.10180489 1 0 -0.70914 0 2.00345 0 0 -0.655275 0 2.251828 0 0 -0.675678 0 2.235508 0 0 -0.386368 -0.640859 0 2.262848 0
183
+ O O135 1 0.99725752 0.02328614 0.89819207 1 0 -0.709116 0 2.003493 0 0 -0.65523 0 2.251847 0 0 -0.675636 0 2.235528 0 0 -0.386386 -0.640821 0 2.262875 0
184
+ O O136 1 0.71615269 0.99143785 0.05632579 1 0 -0.745807 0 1.957027 0 0 -0.703886 0 2.215147 0 0 -0.724711 0 2.200941 0 0 -0.457767 -0.688911 0 2.224278 0
185
+ O O137 1 0.28384178 0.00856186 0.94367333 1 0 -0.745885 0 1.957229 0 0 -0.703952 0 2.215314 0 0 -0.72478 0 2.201115 0 0 -0.457801 -0.688978 0 2.224441 0
186
+ O O138 1 0.89678249 0.18997145 0.07381448 1 0 -0.748597 0 1.969796 0 0 -0.697265 0 2.221063 0 0 -0.718044 0 2.205266 0 0 -0.40208 -0.682396 0 2.231389 0
187
+ O O139 1 0.10320710 0.81002825 0.92618559 1 0 -0.748528 0 1.969724 0 0 -0.69719 0 2.22098 0 0 -0.717964 0 2.205183 0 0 -0.402045 -0.682323 0 2.231306 0
188
+ O O140 1 0.35694545 0.28382307 0.86464150 1 0 -0.904679 0 1.767305 0 0 -0.866033 0 1.926665 0 0 -0.882554 0 1.897468 0 0 -0.722766 -0.854183 0 1.947314 0
189
+ O O141 1 0.64303900 0.71617369 0.13535719 1 0 -0.904615 0 1.767417 0 0 -0.866001 0 1.926705 0 0 -0.882517 0 1.897513 0 0 -0.722724 -0.854153 0 1.94735 0
190
+ O O142 1 0.80252049 0.30744670 0.88931755 1 0 -0.901184 0 1.768772 0 0 -0.860292 0 1.921735 0 0 -0.877205 0 1.893218 0 0 -0.728108 -0.848174 0 1.942422 0
191
+ O O143 1 0.19747284 0.69255397 0.11068268 1 0 -0.901122 0 1.768833 0 0 -0.860209 0 1.921791 0 0 -0.877116 0 1.893269 0 0 -0.728147 -0.848094 0 1.942485 0
192
+ O O144 1 0.67154749 0.99354531 0.86425430 1 0 -0.862526 0 1.838084 0 0 -0.812059 0 2.002706 0 0 -0.830627 0 1.975417 0 0 -0.633247 -0.798813 0 2.022489 0
193
+ O O145 1 0.32845169 0.00645246 0.13574269 1 0 -0.862524 0 1.838108 0 0 -0.812118 0 2.002672 0 0 -0.830687 0 1.975385 0 0 -0.633299 -0.798869 0 2.022454 0
194
+ O O146 1 0.12357962 0.54399358 0.87979712 1 0 -0.833295 0 1.810016 0 0 -0.786194 0 1.963198 0 0 -0.80352 0 1.935867 0 0 -0.582531 -0.773951 0 1.982331 0
195
+ O O147 1 0.87642464 0.45600615 0.12020349 1 0 -0.833333 0 1.809965 0 0 -0.786236 0 1.963132 0 0 -0.803562 0 1.935797 0 0 -0.582568 -0.773993 0 1.982258 0
qmof_database/relaxed_structures/qmof-3b7ce0b.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH5C8N5O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.95845031
5
+ _cell_length_b 10.63093577
6
+ _cell_length_c 11.76778170
7
+ _cell_angle_alpha 90.00010073
8
+ _cell_angle_beta 105.36543188
9
+ _cell_angle_gamma 89.99978129
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH5C8N5O4
12
+ _chemical_formula_sum 'Cd4 H20 C32 N20 O16'
13
+ _cell_volume 960.03420595
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.74526880 0.75081546 0.21959196 1 0 1.088148 0 1.7161 0 0 0.879619 0 2.163747 0 0 0.933391 0 2.119021 0 0 0.808607 0.840602 0 2.194686 0
49
+ Cd Cd1 1 0.25473170 0.25081414 0.28040752 1 0 1.088147 0 1.716077 0 0 0.879609 0 2.163722 0 0 0.933378 0 2.118998 0 0 0.808596 0.840592 0 2.194663 0
50
+ Cd Cd2 1 0.25473376 0.24918542 0.78040786 1 0 1.08812 0 1.716136 0 0 0.879587 0 2.163789 0 0 0.933357 0 2.119065 0 0 0.808582 0.840565 0 2.19473 0
51
+ Cd Cd3 1 0.74526825 0.74918392 0.71959183 1 0 1.088164 0 1.716108 0 0 0.879625 0 2.163767 0 0 0.933397 0 2.11904 0 0 0.808598 0.840602 0 2.194711 0
52
+ H H4 1 0.89584992 0.22928186 0.41982511 1 0 0.125278 0 0.926474 0 0 0.131588 0 0.993746 0 0 0.13478 0 0.989116 0 0 0.14747 0.129103 0 0.997197 0
53
+ H H5 1 0.10415198 0.72928004 0.08017713 1 0 0.125301 0 0.926468 0 0 0.131646 0 0.993701 0 0 0.134837 0 0.989077 0 0 0.147484 0.12916 0 0.997149 0
54
+ H H6 1 0.10415133 0.77071808 0.58018127 1 0 0.125273 0 0.92645 0 0 0.131588 0 0.993714 0 0 0.134769 0 0.989118 0 0 0.147473 0.129103 0 0.997161 0
55
+ H H7 1 0.89584927 0.27072084 0.91982415 1 0 0.125276 0 0.926495 0 0 0.13161 0 0.993744 0 0 0.134801 0 0.989116 0 0 0.147481 0.129123 0 0.997193 0
56
+ H H8 1 0.63260123 0.08592329 0.44444341 1 0 0.127251 0 0.947072 0 0 0.139848 0 1.005409 0 0 0.141605 0 1.004455 0 0 0.124865 0.138528 0 1.006177 0
57
+ H H9 1 0.36739875 0.58591879 0.05555571 1 0 0.127241 0 0.947006 0 0 0.139867 0 1.005314 0 0 0.141625 0 1.004359 0 0 0.124837 0.138506 0 1.006131 0
58
+ H H10 1 0.36739611 0.91408041 0.55555632 1 0 0.127272 0 0.946984 0 0 0.139848 0 1.005311 0 0 0.141605 0 1.004354 0 0 0.124821 0.138486 0 1.006129 0
59
+ H H11 1 0.63260119 0.41408115 0.94444279 1 0 0.127224 0 0.94698 0 0 0.139855 0 1.005291 0 0 0.141614 0 1.004335 0 0 0.124827 0.138494 0 1.00611 0
60
+ H H12 1 0.67885779 0.92057882 0.44587691 1 0 0.12717 0 0.922377 0 0 0.134216 0 0.992422 0 0 0.136158 0 0.990881 0 0 0.124304 0.132772 0 0.9936 0
61
+ H H13 1 0.32114058 0.42057405 0.05412586 1 0 0.127154 0 0.922373 0 0 0.134206 0 0.992421 0 0 0.136148 0 0.990881 0 0 0.124308 0.132761 0 0.9936 0
62
+ H H14 1 0.32113695 0.07942489 0.55412576 1 0 0.127182 0 0.922372 0 0 0.13421 0 0.992406 0 0 0.13615 0 0.990867 0 0 0.124304 0.132764 0 0.993588 0
63
+ H H15 1 0.67885937 0.57942684 0.94587264 1 0 0.127163 0 0.922349 0 0 0.134223 0 0.992387 0 0 0.136167 0 0.990846 0 0 0.124316 0.132777 0 0.993571 0
64
+ H H16 1 0.15239131 0.95168015 0.27360514 1 0 0.103381 0 0.929274 0 0 0.113457 0 0.988175 0 0 0.115041 0 0.986436 0 0 0.141037 0.11216 0 0.989645 0
65
+ H H17 1 0.84760300 0.45167985 0.22639270 1 0 0.103345 0 0.929299 0 0 0.113432 0 0.988188 0 0 0.115012 0 0.98646 0 0 0.141025 0.112139 0 0.989652 0
66
+ H H18 1 0.84760212 0.04832262 0.72639304 1 0 0.103326 0 0.929292 0 0 0.113436 0 0.98816 0 0 0.115017 0 0.98643 0 0 0.141028 0.112141 0 0.989624 0
67
+ H H19 1 0.15239434 0.54831821 0.77360363 1 0 0.103374 0 0.929285 0 0 0.11343 0 0.988217 0 0 0.115013 0 0.986481 0 0 0.141035 0.112132 0 0.989688 0
68
+ H H20 1 0.21301997 0.95089806 0.91382306 1 0 0.383174 0 0.913751 0 0 0.351283 0 0.994453 0 0 0.364138 0 0.982779 0 0 0.288444 0.342338 0 1.00241 0
69
+ H H21 1 0.78698237 0.45089861 0.58617700 1 0 0.383136 0 0.913787 0 0 0.351254 0 0.994476 0 0 0.36411 0 0.982802 0 0 0.288446 0.34231 0 1.002433 0
70
+ H H22 1 0.78698128 0.04910094 0.08617737 1 0 0.383163 0 0.913781 0 0 0.351257 0 0.994514 0 0 0.364113 0 0.982839 0 0 0.288427 0.342313 0 1.00247 0
71
+ H H23 1 0.21301758 0.54910040 0.41382065 1 0 0.383185 0 0.913715 0 0 0.351282 0 0.994443 0 0 0.364139 0 0.982765 0 0 0.288438 0.342338 0 1.002401 0
72
+ C C24 1 0.18581393 0.10173776 0.04041072 1 0 0.638797 0 3.936364 0 0 0.586396 0 4.237834 0 0 0.620834 0 4.22971 0 0 0.200382 0.562963 0 4.242732 0
73
+ C C25 1 0.81418468 0.60173841 0.45959073 1 0 0.638716 0 3.936466 0 0 0.586298 0 4.237982 0 0 0.620737 0 4.229851 0 0 0.200334 0.562865 0 4.242885 0
74
+ C C26 1 0.81418342 0.89826030 0.95958986 1 0 0.638817 0 3.936393 0 0 0.586407 0 4.237877 0 0 0.620845 0 4.229749 0 0 0.20037 0.562973 0 4.242777 0
75
+ C C27 1 0.18582048 0.39826247 0.54040955 1 0 0.638817 0 3.936366 0 0 0.586425 0 4.237822 0 0 0.620863 0 4.229693 0 0 0.200391 0.562991 0 4.242725 0
76
+ C C28 1 0.92794225 0.14217844 0.38244977 1 0 0.213355 0 3.577926 0 0 0.128356 0 3.85313 0 0 0.146161 0 3.860621 0 0 0.17779 0.11704 0 3.847742 0
77
+ C C29 1 0.07205877 0.64217678 0.11755133 1 0 0.213336 0 3.578041 0 0 0.128291 0 3.853216 0 0 0.146094 0 3.860707 0 0 0.177801 0.116976 0 3.84783 0
78
+ C C30 1 0.07205900 0.85782150 0.61755491 1 0 0.213402 0 3.578014 0 0 0.128379 0 3.853183 0 0 0.14618 0 3.860666 0 0 0.177813 0.117058 0 3.847797 0
79
+ C C31 1 0.92794118 0.35782316 0.88244887 1 0 0.213447 0 3.577971 0 0 0.128413 0 3.853149 0 0 0.146216 0 3.86064 0 0 0.177833 0.117091 0 3.847769 0
80
+ C C32 1 0.66709213 0.00771183 0.39424158 1 0 -0.11992 0 3.60626 0 0 -0.192981 0 3.850484 0 0 -0.19064 0 3.857333 0 0 -0.03925 -0.194168 0 3.845625 0
81
+ C C33 1 0.33290693 0.50770564 0.10575980 1 0 -0.119866 0 3.606209 0 0 -0.192937 0 3.850408 0 0 -0.190603 0 3.857262 0 0 -0.039209 -0.194106 0 3.845578 0
82
+ C C34 1 0.33290652 0.99229282 0.60576008 1 0 -0.119889 0 3.606269 0 0 -0.192882 0 3.850324 0 0 -0.19054 0 3.857172 0 0 -0.039182 -0.194053 0 3.845494 0
83
+ C C35 1 0.66709302 0.49229524 0.89423870 1 0 -0.119828 0 3.606151 0 0 -0.192944 0 3.850395 0 0 -0.190613 0 3.857248 0 0 -0.039197 -0.194116 0 3.845568 0
84
+ C C36 1 0.41803622 0.92175843 0.10173767 1 0 -0.031762 0 3.815781 0 0 -0.037561 0 4.071296 0 0 -0.041342 0 4.095114 0 0 0.063736 -0.035145 0 4.055265 0
85
+ C C37 1 0.58196605 0.42175829 0.39826410 1 0 -0.031829 0 3.815912 0 0 -0.037618 0 4.071473 0 0 -0.041399 0 4.095289 0 0 0.063667 -0.035192 0 4.055448 0
86
+ C C38 1 0.58196633 0.07824057 0.89826300 1 0 -0.031862 0 3.815896 0 0 -0.037608 0 4.071379 0 0 -0.041388 0 4.095197 0 0 0.063696 -0.03519 0 4.055349 0
87
+ C C39 1 0.41803390 0.57824165 0.60173440 1 0 -0.031679 0 3.815928 0 0 -0.037475 0 4.071519 0 0 -0.041255 0 4.095332 0 0 0.063727 -0.035052 0 4.055494 0
88
+ C C40 1 0.39980349 0.83744408 0.99981669 1 0 0.626145 0 3.89312 0 0 0.574501 0 4.200486 0 0 0.608106 0 4.191768 0 0 0.212828 0.551629 0 4.206002 0
89
+ C C41 1 0.60020852 0.33744782 0.50018492 1 0 0.626208 0 3.893042 0 0 0.574489 0 4.200541 0 0 0.608095 0 4.191826 0 0 0.212867 0.551594 0 4.206091 0
90
+ C C42 1 0.60020558 0.16255398 0.00018514 1 0 0.626225 0 3.893158 0 0 0.574525 0 4.200593 0 0 0.60813 0 4.191877 0 0 0.212897 0.551643 0 4.206124 0
91
+ C C43 1 0.39978882 0.66254742 0.49981141 1 0 0.62602 0 3.892968 0 0 0.574259 0 4.200544 0 0 0.607866 0 4.191822 0 0 0.212772 0.551361 0 4.206092 0
92
+ C C44 1 0.05897274 0.99878341 0.31109151 1 0 0.229224 0 3.682068 0 0 0.169035 0 3.967759 0 0 0.18315 0 3.979571 0 0 0.156339 0.159708 0 3.959513 0
93
+ C C45 1 0.94102526 0.49878184 0.18890791 1 0 0.229268 0 3.682128 0 0 0.169069 0 3.967829 0 0 0.183181 0 3.979641 0 0 0.15635 0.15974 0 3.959588 0
94
+ C C46 1 0.94102461 0.00121747 0.68890992 1 0 0.22931 0 3.682019 0 0 0.169098 0 3.96771 0 0 0.183208 0 3.979522 0 0 0.156334 0.159767 0 3.959466 0
95
+ C C47 1 0.05897469 0.50121717 0.81109228 1 0 0.229212 0 3.682164 0 0 0.169029 0 3.96789 0 0 0.183144 0 3.979702 0 0 0.15635 0.159698 0 3.95965 0
96
+ C C48 1 0.53487011 0.99295725 0.27818850 1 0 0.375349 0 3.717546 0 0 0.346732 0 3.997639 0 0 0.361397 0 4.011827 0 0 0.209864 0.337006 0 3.987387 0
97
+ C C49 1 0.46512400 0.49295522 0.22180767 1 0 0.375308 0 3.717382 0 0 0.346659 0 3.997564 0 0 0.361324 0 4.011755 0 0 0.209811 0.336939 0 3.987306 0
98
+ C C50 1 0.46512853 0.00704551 0.72181146 1 0 0.375314 0 3.71753 0 0 0.346731 0 3.997557 0 0 0.361395 0 4.011744 0 0 0.209841 0.337006 0 3.987298 0
99
+ C C51 1 0.53487595 0.50704473 0.77819083 1 0 0.375354 0 3.717341 0 0 0.346749 0 3.997469 0 0 0.361415 0 4.011658 0 0 0.209828 0.337025 0 3.987212 0
100
+ C C52 1 0.32870851 0.03038173 0.12021325 1 0 -0.00669 0 3.791511 0 0 -0.012757 0 4.047362 0 0 -0.014205 0 4.068369 0 0 0.066751 -0.011907 0 4.033258 0
101
+ C C53 1 0.67129175 0.53038358 0.37978668 1 0 -0.006697 0 3.791498 0 0 -0.01276 0 4.047375 0 0 -0.014206 0 4.068376 0 0 0.066726 -0.011909 0 4.033272 0
102
+ C C54 1 0.67129144 0.96961633 0.87978525 1 0 -0.006703 0 3.791541 0 0 -0.012781 0 4.047403 0 0 -0.01423 0 4.068409 0 0 0.066715 -0.01193 0 4.033295 0
103
+ C C55 1 0.32870820 0.46961637 0.62021266 1 0 -0.0068 0 3.791524 0 0 -0.012859 0 4.047396 0 0 -0.014306 0 4.068397 0 0 0.066712 -0.012007 0 4.033291 0
104
+ N N56 1 0.92020220 0.94198569 0.32821265 1 0 -0.270536 0 2.966959 0 0 -0.239949 0 3.236655 0 0 -0.252739 0 3.250331 0 0 -0.216921 -0.230939 0 3.227388 0
105
+ N N57 1 0.07979346 0.44198372 0.17178627 1 0 -0.270492 0 2.966883 0 0 -0.239909 0 3.236564 0 0 -0.2527 0 3.25024 0 0 -0.216884 -0.230903 0 3.227299 0
106
+ N N58 1 0.07979253 0.05801707 0.67178662 1 0 -0.270448 0 2.966864 0 0 -0.239867 0 3.236519 0 0 -0.252656 0 3.250196 0 0 -0.216852 -0.230863 0 3.227249 0
107
+ N N59 1 0.92020518 0.55801528 0.82821115 1 0 -0.270405 0 2.966925 0 0 -0.239826 0 3.2366 0 0 -0.252616 0 3.250273 0 0 -0.2169 -0.230824 0 3.227336 0
108
+ N N60 1 0.83827289 0.03392751 0.37419372 1 0 0.059324 0 3.51244 0 0 0.171638 0 3.705227 0 0 0.160288 0 3.730505 0 0 -0.124663 0.177992 0 3.689741 0
109
+ N N61 1 0.16172604 0.53392655 0.12580599 1 0 0.05915 0 3.512431 0 0 0.171514 0 3.705202 0 0 0.160166 0 3.730477 0 0 -0.124759 0.177895 0 3.689663 0
110
+ N N62 1 0.16172706 0.96607338 0.62580818 1 0 0.059073 0 3.512632 0 0 0.17144 0 3.705332 0 0 0.160092 0 3.730604 0 0 -0.124751 0.177835 0 3.689761 0
111
+ N N63 1 0.83827261 0.46607339 0.87419228 1 0 0.059057 0 3.512532 0 0 0.171428 0 3.705317 0 0 0.16008 0 3.730592 0 0 -0.124752 0.177829 0 3.689739 0
112
+ N N64 1 0.40394305 0.07367049 0.23199642 1 0 -0.453079 0 3.148443 0 0 -0.390094 0 3.422073 0 0 -0.410036 0 3.437714 0 0 -0.350987 -0.375805 0 3.410722 0
113
+ N N65 1 0.59605569 0.57366951 0.26800246 1 0 -0.452986 0 3.148319 0 0 -0.389999 0 3.421974 0 0 -0.409938 0 3.437612 0 0 -0.350883 -0.375711 0 3.410624 0
114
+ N N66 1 0.59605429 0.92633039 0.76800161 1 0 -0.45304 0 3.148378 0 0 -0.390099 0 3.422046 0 0 -0.410037 0 3.437683 0 0 -0.35096 -0.375812 0 3.410698 0
115
+ N N67 1 0.40394556 0.42633231 0.73199627 1 0 -0.452971 0 3.148338 0 0 -0.390021 0 3.422014 0 0 -0.409959 0 3.437654 0 0 -0.350929 -0.375733 0 3.410667 0
116
+ N N68 1 0.54605261 0.89966434 0.20317145 1 0 -0.447251 0 3.267226 0 0 -0.374598 0 3.54318 0 0 -0.396621 0 3.560824 0 0 -0.365989 -0.358984 0 3.530331 0
117
+ N N69 1 0.45394978 0.39966060 0.29683200 1 0 -0.447209 0 3.267058 0 0 -0.374557 0 3.543054 0 0 -0.396579 0 3.560698 0 0 -0.36597 -0.358954 0 3.530221 0
118
+ N N70 1 0.45394865 0.10033842 0.79683153 1 0 -0.44718 0 3.267201 0 0 -0.374566 0 3.543155 0 0 -0.396589 0 3.560798 0 0 -0.365979 -0.358957 0 3.530314 0
119
+ N N71 1 0.54604887 0.60033934 0.70316541 1 0 -0.44733 0 3.267161 0 0 -0.374681 0 3.54316 0 0 -0.396701 0 3.560799 0 0 -0.366022 -0.359071 0 3.530319 0
120
+ N N72 1 0.06960509 0.12243536 0.34364736 1 0 -0.408302 0 3.1902 0 0 -0.328511 0 3.490287 0 0 -0.352428 0 3.50171 0 0 -0.347164 -0.312092 0 3.481787 0
121
+ N N73 1 0.93039602 0.62243509 0.15635458 1 0 -0.408234 0 3.190132 0 0 -0.328464 0 3.490275 0 0 -0.35238 0 3.501699 0 0 -0.347126 -0.312044 0 3.481776 0
122
+ N N74 1 0.93039747 0.87756458 0.65635925 1 0 -0.408274 0 3.190103 0 0 -0.328517 0 3.490247 0 0 -0.35243 0 3.501668 0 0 -0.347184 -0.312099 0 3.481747 0
123
+ N N75 1 0.06960523 0.37756485 0.84364670 1 0 -0.408281 0 3.190129 0 0 -0.328494 0 3.490237 0 0 -0.352411 0 3.501659 0 0 -0.347155 -0.312076 0 3.481742 0
124
+ O O76 1 0.27701637 0.86373724 0.90336355 1 0 -0.529548 0 2.080726 0 0 -0.482169 0 2.304482 0 0 -0.50428 0 2.292988 0 0 -0.327924 -0.466989 0 2.312046 0
125
+ O O77 1 0.72298900 0.36373611 0.59663607 1 0 -0.529447 0 2.08082 0 0 -0.482024 0 2.304584 0 0 -0.504135 0 2.293092 0 0 -0.327845 -0.466834 0 2.312148 0
126
+ O O78 1 0.72298879 0.13626364 0.09663588 1 0 -0.529497 0 2.080856 0 0 -0.482083 0 2.304631 0 0 -0.504196 0 2.293138 0 0 -0.327858 -0.466891 0 2.312179 0
127
+ O O79 1 0.27700965 0.63626289 0.40336135 1 0 -0.529297 0 2.080773 0 0 -0.481872 0 2.304582 0 0 -0.503978 0 2.293088 0 0 -0.327723 -0.466686 0 2.31216 0
128
+ O O80 1 0.12184062 0.19439860 0.08174340 1 0 -0.613329 0 2.022558 0 0 -0.557433 0 2.280697 0 0 -0.584164 0 2.271072 0 0 -0.321076 -0.538618 0 2.286695 0
129
+ O O81 1 0.87816145 0.69440180 0.41825542 1 0 -0.613305 0 2.022485 0 0 -0.557398 0 2.280613 0 0 -0.584145 0 2.271027 0 0 -0.321055 -0.538581 0 2.28661 0
130
+ O O82 1 0.87816063 0.80559852 0.91825448 1 0 -0.613325 0 2.022581 0 0 -0.557421 0 2.280714 0 0 -0.584165 0 2.271117 0 0 -0.321052 -0.538603 0 2.286712 0
131
+ O O83 1 0.12183850 0.30559720 0.58174648 1 0 -0.613364 0 2.022435 0 0 -0.557448 0 2.280536 0 0 -0.584194 0 2.270937 0 0 -0.321065 -0.538628 0 2.286536 0
132
+ O O84 1 0.13666014 0.06792700 0.93156497 1 0 -0.631066 0 2.019676 0 0 -0.57679 0 2.262381 0 0 -0.603357 0 2.254047 0 0 -0.322842 -0.558303 0 2.267568 0
133
+ O O85 1 0.86334014 0.56792863 0.56843497 1 0 -0.630974 0 2.019827 0 0 -0.576706 0 2.262546 0 0 -0.60327 0 2.25421 0 0 -0.322796 -0.558212 0 2.267716 0
134
+ O O86 1 0.86333591 0.93206918 0.06843453 1 0 -0.631058 0 2.019709 0 0 -0.576779 0 2.262436 0 0 -0.603345 0 2.254098 0 0 -0.322827 -0.5583 0 2.267639 0
135
+ O O87 1 0.13666632 0.43206661 0.43156810 1 0 -0.631012 0 2.019829 0 0 -0.576748 0 2.262539 0 0 -0.603312 0 2.254202 0 0 -0.322822 -0.558266 0 2.267739 0
136
+ O O88 1 0.49720287 0.74387455 0.00690734 1 0 -0.585135 0 1.943305 0 0 -0.533863 0 2.176081 0 0 -0.555256 0 2.165041 0 0 -0.30562 -0.518923 0 2.183231 0
137
+ O O89 1 0.50280157 0.24387105 0.49309284 1 0 -0.585263 0 1.94293 0 0 -0.533944 0 2.175717 0 0 -0.555339 0 2.164676 0 0 -0.305696 -0.519002 0 2.182884 0
138
+ O O90 1 0.50280229 0.25612634 0.99309294 1 0 -0.585193 0 1.943122 0 0 -0.533917 0 2.17593 0 0 -0.555311 0 2.16489 0 0 -0.305696 -0.518974 0 2.183085 0
139
+ O O91 1 0.49719968 0.75612983 0.50690334 1 0 -0.585323 0 1.9428 0 0 -0.533933 0 2.175527 0 0 -0.555344 0 2.164522 0 0 -0.305711 -0.51898 0 2.182688 0
qmof_database/relaxed_structures/qmof-3c2f047.cif ADDED
@@ -0,0 +1,513 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ScH18(C5O2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.00985009
5
+ _cell_length_b 17.62387536
6
+ _cell_length_c 31.24035609
7
+ _cell_angle_alpha 87.89896142
8
+ _cell_angle_beta 81.71136698
9
+ _cell_angle_gamma 75.19061825
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ScH18(C5O2)3
12
+ _chemical_formula_sum 'Sc12 H216 C180 O72'
13
+ _cell_volume 4745.72945121
14
+ _cell_formula_units_Z 12
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Sc Sc0 1 0.75659574 0.14849825 0.83340976 1 2.148396 0 1.259497 1.846905 0 2.194871 0
35
+ Sc Sc1 1 0.09519397 0.14845080 0.16663680 1 2.147712 0 1.260553 1.848706 0 2.192764 0
36
+ Sc Sc2 1 0.83957020 0.64856423 0.66664940 1 2.151603 0 1.259795 1.847524 0 2.194015 0
37
+ Sc Sc3 1 0.51160098 0.64847510 0.33338598 1 2.1468 0 1.260162 1.84826 0 2.193662 0
38
+ Sc Sc4 1 0.23831983 0.19257431 0.83339427 1 2.149425 0 1.257187 1.846227 0 2.193555 0
39
+ Sc Sc5 1 0.56945203 0.19249195 0.16654399 1 2.149787 0 1.257129 1.846568 0 2.192053 0
40
+ Sc Sc6 1 0.32146934 0.69242373 0.66664679 1 2.14944 0 1.256974 1.845372 0 2.193838 0
41
+ Sc Sc7 1 0.98581918 0.69238186 0.33334764 1 2.148126 0 1.256818 1.846084 0 2.192351 0
42
+ Sc Sc8 1 0.42631108 0.14732212 0.49997674 1 2.149235 0 1.263634 1.853537 0 2.197395 0
43
+ Sc Sc9 1 0.17624786 0.64749206 0.00002742 1 2.151293 0 1.263611 1.851852 0 2.198524 0
44
+ Sc Sc10 1 0.90402502 0.19195609 0.50006638 1 2.152262 0 1.263338 1.852316 0 2.181645 0
45
+ Sc Sc11 1 0.65394432 0.69199054 0.99999932 1 2.151143 0 1.264029 1.852639 0 2.181886 0
46
+ H H12 1 0.83480404 0.14550863 0.70990261 1 0.098064 0 0.112316 0.112293 0 1.01444 0
47
+ H H13 1 0.01991498 0.14548329 0.29010877 1 0.104146 0 0.111489 0.111061 0 1.014581 0
48
+ H H14 1 0.79456967 0.64543248 0.79015318 1 0.102758 0 0.112974 0.112601 0 1.014208 0
49
+ H H15 1 0.56012216 0.64539150 0.20991204 1 0.100186 0 0.112563 0.111623 0 1.014113 0
50
+ H H16 1 0.86499759 0.15904848 0.62898805 1 0.117933 0 0.111872 0.112083 0 1.016422 0
51
+ H H17 1 0.97640752 0.15899262 0.37102065 1 0.112825 0 0.112081 0.111963 0 1.015361 0
52
+ H H18 1 0.74374475 0.65889274 0.87108415 1 0.113652 0 0.111441 0.111032 0 1.015972 0
53
+ H H19 1 0.59754902 0.65897774 0.12898930 1 0.116661 0 0.111593 0.110677 0 1.01637 0
54
+ H H20 1 0.34921126 0.14426593 0.62642818 1 0.097856 0 0.111873 0.109184 0 1.011759 0
55
+ H H21 1 0.50697088 0.14416533 0.37365506 1 0.107187 0 0.11194 0.109086 0 1.012348 0
56
+ H H22 1 0.22533502 0.64422142 0.87367195 1 0.109322 0 0.112676 0.110072 0 1.011931 0
57
+ H H23 1 0.13067932 0.64428685 0.12634106 1 0.101436 0 0.111659 0.108945 0 1.01219 0
58
+ H H24 1 0.31665359 0.13656880 0.70765230 1 0.108326 0 0.111524 0.1107 0 1.009744 0
59
+ H H25 1 0.54705125 0.13641914 0.29244656 1 0.090331 0 0.111929 0.110251 0 1.010641 0
60
+ H H26 1 0.27410931 0.63654099 0.79246199 1 0.091811 0 0.111918 0.11027 0 1.009194 0
61
+ H H27 1 0.08951823 0.63646762 0.20754461 1 0.08078 0 0.11201 0.110298 0 1.00892 0
62
+ H H28 1 0.11569256 0.92285971 0.61790192 1 0.098788 0 0.112211 0.114164 0 1.019141 0
63
+ H H29 1 0.96111811 0.92303509 0.38202872 1 0.11967 0 0.112661 0.114831 0 1.02011 0
64
+ H H30 1 0.98353907 0.42285814 0.88225502 1 0.09692 0 0.112887 0.114678 0 1.019814 0
65
+ H H31 1 0.59374408 0.42271785 0.11777749 1 0.074901 0 0.112112 0.114383 0 1.020976 0
66
+ H H32 1 0.99396730 0.03419262 0.57192387 1 0.101084 0 0.110361 0.108465 0 1.02495 0
67
+ H H33 1 0.97163784 0.03438427 0.42798914 1 0.077222 0 0.109967 0.108383 0 1.024807 0
68
+ H H34 1 0.81577025 0.53414378 0.92827965 1 0.074608 0 0.109568 0.107217 0 1.024633 0
69
+ H H35 1 0.64995111 0.53406941 0.07180059 1 0.098075 0 0.109853 0.108462 0 1.023669 0
70
+ H H36 1 0.61025008 0.93273469 0.56853121 1 0.118977 0 0.111487 0.113929 0 1.023644 0
71
+ H H37 1 0.45674937 0.93278575 0.43140758 1 0.137135 0 0.111761 0.114266 0 1.024268 0
72
+ H H38 1 0.42866675 0.43272367 0.93152429 1 0.124732 0 0.111891 0.114895 0 1.023304 0
73
+ H H39 1 0.13855320 0.43296240 0.06858400 1 0.10255 0 0.11102 0.113387 0 1.025798 0
74
+ H H40 1 0.73262333 0.82113354 0.61428928 1 0.103374 0 0.109767 0.107722 0 1.036151 0
75
+ H H41 1 0.44578890 0.82110997 0.38570639 1 0.117122 0 0.109343 0.10677 0 1.035021 0
76
+ H H42 1 0.59693138 0.32111644 0.88575855 1 0.113158 0 0.109125 0.106575 0 1.036126 0
77
+ H H43 1 0.08216299 0.32130150 0.11432056 1 0.109488 0 0.10963 0.107604 0 1.034771 0
78
+ H H44 1 0.78507192 0.91723293 0.78655991 1 0.101243 0 0.111819 0.11427 0 1.026002 0
79
+ H H45 1 0.29768266 0.91727704 0.21343073 1 0.099633 0 0.111467 0.114332 0 1.026465 0
80
+ H H46 1 0.82173695 0.41737315 0.71359595 1 0.115307 0 0.112382 0.115296 0 1.025253 0
81
+ H H47 1 0.76121841 0.41700989 0.28640516 1 0.108896 0 0.111592 0.114111 0 1.026408 0
82
+ H H48 1 0.29146294 0.00286233 0.79227430 1 0.108122 0 0.11007 0.112869 0 1.008349 0
83
+ H H49 1 0.70619458 0.00249012 0.20764749 1 0.080674 0 0.110692 0.113693 0 1.009432 0
84
+ H H50 1 0.33390671 0.50250078 0.70765035 1 0.094617 0 0.110415 0.113035 0 1.00817 0
85
+ H H51 1 0.16337067 0.50265580 0.29230800 1 0.089014 0 0.109964 0.112644 0 1.009521 0
86
+ H H52 1 0.28473502 0.88562608 0.75079131 1 0.127275 0 0.111543 0.112572 0 1.025829 0
87
+ H H53 1 0.82962286 0.88531821 0.24924421 1 0.104446 0 0.11192 0.112782 0 1.025426 0
88
+ H H54 1 0.28592886 0.38525119 0.74915673 1 0.114441 0 0.112017 0.112833 0 1.025447 0
89
+ H H55 1 0.32894684 0.38549481 0.25079546 1 0.136145 0 0.112612 0.113397 0 1.024949 0
90
+ H H56 1 0.77853922 0.79952102 0.74535571 1 0.085907 0 0.111145 0.113431 0 1.004497 0
91
+ H H57 1 0.42143449 0.79962701 0.25473471 1 0.084137 0 0.110364 0.112307 0 1.003735 0
92
+ H H58 1 0.77428101 0.29961407 0.75478726 1 0.090526 0 0.110823 0.112782 0 1.004555 0
93
+ H H59 1 0.92680696 0.29939175 0.24515207 1 0.092457 0 0.110822 0.113281 0 1.005411 0
94
+ H H60 1 0.94767061 0.94289952 0.89630586 1 0.108779 0 0.113129 0.11529 0 1.020017 0
95
+ H H61 1 0.10944173 0.94279238 0.10372242 1 0.115801 0 0.112983 0.114749 0 1.020052 0
96
+ H H62 1 0.09353380 0.44272267 0.60364214 1 0.116472 0 0.114092 0.115605 0 1.019238 0
97
+ H H63 1 0.46318381 0.44285193 0.39631358 1 0.11584 0 0.11373 0.115691 0 1.018541 0
98
+ H H64 1 0.07598511 0.81934517 0.93273964 1 0.087096 0 0.111489 0.110754 0 1.006398 0
99
+ H H65 1 0.10456794 0.81925858 0.06723820 1 0.088976 0 0.111569 0.111265 0 1.007776 0
100
+ H H66 1 0.25837342 0.31911304 0.56723111 1 0.081799 0 0.11083 0.110794 0 1.007016 0
101
+ H H67 1 0.42197011 0.31930511 0.43278197 1 0.103122 0 0.110708 0.110858 0 1.006268 0
102
+ H H68 1 0.43854821 0.92397852 0.95588908 1 0.10307 0 0.11198 0.112039 0 1.026009 0
103
+ H H69 1 0.63759992 0.92411073 0.04398365 1 0.095359 0 0.112306 0.11212 0 1.024873 0
104
+ H H70 1 0.64410536 0.42372948 0.54418771 1 0.107917 0 0.111673 0.111747 0 1.025874 0
105
+ H H71 1 0.93160832 0.42392533 0.45581635 1 0.096201 0 0.112066 0.113233 0 1.025069 0
106
+ H H72 1 0.31021411 0.04745180 0.91945310 1 0.094852 0 0.109801 0.107426 0 1.015804 0
107
+ H H73 1 0.64260188 0.04756732 0.08044552 1 0.09104 0 0.109387 0.106273 0 1.015806 0
108
+ H H74 1 0.47927662 0.54723464 0.58058960 1 0.092181 0 0.109793 0.107807 0 1.016043 0
109
+ H H75 1 0.97294540 0.54736769 0.41938007 1 0.097144 0 0.109425 0.10705 0 1.015227 0
110
+ H H76 1 0.18074756 0.20922919 0.95801662 1 0.107557 0 0.111983 0.110742 0 1.016221 0
111
+ H H77 1 0.60940579 0.20922159 0.04195090 1 0.084635 0 0.111974 0.110172 0 1.016253 0
112
+ H H78 1 0.38882271 0.70907946 0.54187266 1 0.109992 0 0.112355 0.110597 0 1.015349 0
113
+ H H79 1 0.90165140 0.70910359 0.45810514 1 0.089087 0 0.111804 0.110338 0 1.015886 0
114
+ H H80 1 0.13500717 0.20721669 0.03909453 1 0.096897 0 0.113575 0.116887 0 0.994337 0
115
+ H H81 1 0.65723847 0.20705296 0.96087785 1 0.060443 0 0.114589 0.117887 0 0.992413 0
116
+ H H82 1 0.42450168 0.70704685 0.46079845 1 0.076735 0 0.113504 0.117291 0 0.993544 0
117
+ H H83 1 0.86813105 0.70685295 0.53917452 1 0.082404 0 0.113645 0.117454 0 0.993502 0
118
+ H H84 1 0.96951500 0.98222239 0.74967368 1 0.03734 0 0.081459 0.158052 0 1.044012 0
119
+ H H85 1 0.04855480 0.98210522 0.25024689 1 0.043187 0 0.081421 0.157529 0 1.044435 0
120
+ H H86 1 0.96989873 0.48213781 0.75023363 1 0.042114 0 0.081441 0.157826 0 1.043961 0
121
+ H H87 1 0.54836405 0.48212568 0.24970413 1 0.047139 0 0.081515 0.158025 0 1.043775 0
122
+ H H88 1 0.04711158 0.88598147 0.72625535 1 0.033043 0 0.082347 0.157734 0 1.033859 0
123
+ H H89 1 0.06716780 0.88586395 0.27364157 1 0.020247 0 0.082046 0.157184 0 1.034563 0
124
+ H H90 1 0.02404175 0.38591567 0.77366138 1 0.031535 0 0.082243 0.15799 0 1.033774 0
125
+ H H91 1 0.59020451 0.38592138 0.22625018 1 0.025696 0 0.082309 0.157782 0 1.034477 0
126
+ H H92 1 0.89231569 0.95427039 0.70509980 1 0.025825 0 0.078682 0.151933 0 1.058744 0
127
+ H H93 1 0.15369240 0.95414365 0.29481692 1 0.032447 0 0.077763 0.150627 0 1.060058 0
128
+ H H94 1 0.84804686 0.45421730 0.79478664 1 0.002037 0 0.078332 0.151344 0 1.059281 0
129
+ H H95 1 0.69810937 0.45413262 0.20514499 1 0.017649 0 0.078516 0.151704 0 1.058786 0
130
+ H H96 1 0.08181349 0.97021431 0.69721536 1 0.022739 0 0.079071 0.153112 0 1.052613 0
131
+ H H97 1 0.94825623 0.97010699 0.30269742 1 0.045307 0 0.07863 0.153245 0 1.05311 0
132
+ H H98 1 0.02958786 0.47018747 0.80270979 1 0.02747 0 0.078777 0.15327 0 1.052895 0
133
+ H H99 1 0.50057134 0.47023665 0.19722389 1 0.036615 0 0.078937 0.153783 0 1.054059 0
134
+ H H100 1 0.61763997 0.99333115 0.69381281 1 0.01803 0 0.081464 0.154189 0 1.047814 0
135
+ H H101 1 0.38858305 0.99331073 0.30621310 1 0.0241 0 0.081413 0.153663 0 1.0487 0
136
+ H H102 1 0.56177363 0.49292697 0.80629638 1 0.011648 0 0.080834 0.152829 0 1.049376 0
137
+ H H103 1 0.94507451 0.49286139 0.19372825 1 0.04919 0 0.081179 0.153603 0 1.048856 0
138
+ H H104 1 0.60950959 0.09166351 0.70817522 1 0.01439 0 0.08434 0.157415 0 1.015729 0
139
+ H H105 1 0.29837420 0.09161196 0.29182338 1 0.019783 0 0.083336 0.157068 0 1.015896 0
140
+ H H106 1 0.56792962 0.59126106 0.79192152 1 0.02142 0 0.083594 0.156773 0 1.015825 0
141
+ H H107 1 0.84058863 0.59118501 0.20813082 1 0.028091 0 0.083512 0.156983 0 1.015411 0
142
+ H H108 1 0.54965142 0.07198837 0.65827210 1 0.00705 0 0.081988 0.15382 0 1.043957 0
143
+ H H109 1 0.37778978 0.07202587 0.34174891 1 0.012043 0 0.082144 0.154049 0 1.041475 0
144
+ H H110 1 0.45815302 0.57160403 0.84183206 1 0.009658 0 0.081702 0.153631 0 1.041242 0
145
+ H H111 1 0.97011142 0.57155910 0.15823635 1 0.025573 0 0.081625 0.153211 0 1.042705 0
146
+ H H112 1 0.74968703 0.04360360 0.66468518 1 0.063313 0 0.080113 0.150422 0 1.057546 0
147
+ H H113 1 0.20620846 0.04358500 0.33530781 1 0.036368 0 0.080285 0.150438 0 1.057233 0
148
+ H H114 1 0.66459921 0.54325281 0.83541808 1 0.060241 0 0.079971 0.150063 0 1.058892 0
149
+ H H115 1 0.79199093 0.54322202 0.16459468 1 0.040335 0 0.079793 0.149365 0 1.058932 0
150
+ H H116 1 0.33626729 0.97375895 0.68173603 1 0.010703 0 0.076695 0.145248 0 1.061272 0
151
+ H H117 1 0.69054939 0.97367217 0.31821956 1 0.03804 0 0.07651 0.145163 0 1.062016 0
152
+ H H118 1 0.26777102 0.47368353 0.81815918 1 0.008807 0 0.076641 0.145078 0 1.06219 0
153
+ H H119 1 0.25909801 0.47373243 0.18181249 1 0.004067 0 0.077367 0.145079 0 1.061794 0
154
+ H H120 1 0.50403989 0.91081178 0.65263279 1 0.038609 0 0.078067 0.149475 0 1.051204 0
155
+ H H121 1 0.58572097 0.91077036 0.34735218 1 0.037228 0 0.078726 0.149277 0 1.050598 0
156
+ H H122 1 0.40624461 0.41072311 0.84730733 1 0.029142 0 0.078746 0.149971 0 1.051321 0
157
+ H H123 1 0.18363284 0.41086029 0.15258398 1 0.026014 0 0.07834 0.149827 0 1.053084 0
158
+ H H124 1 0.36131335 0.97287316 0.62408158 1 0.018569 0 0.080914 0.153633 0 1.03751 0
159
+ H H125 1 0.66663894 0.97277259 0.37587438 1 0.019127 0 0.080019 0.15361 0 1.037234 0
160
+ H H126 1 0.23483676 0.47277278 0.87581073 1 0.013395 0 0.080296 0.153553 0 1.038001 0
161
+ H H127 1 0.29312870 0.47290476 0.12416130 1 0.034368 0 0.080471 0.153753 0 1.037724 0
162
+ H H128 1 0.31973093 0.88992108 0.65397613 1 0.060068 0 0.086933 0.158385 0 1.053749 0
163
+ H H129 1 0.79095536 0.88979453 0.34593075 1 0.052073 0 0.085848 0.157407 0 1.053735 0
164
+ H H130 1 0.22333103 0.38983603 0.84585700 1 0.027765 0 0.085075 0.156632 0 1.054013 0
165
+ H H131 1 0.38739810 0.38989202 0.15408751 1 0.027034 0 0.08593 0.157475 0 1.053718 0
166
+ H H132 1 0.03601691 0.89804042 0.81123157 1 0.058623 0 0.083589 0.15719 0 1.023629 0
167
+ H H133 1 0.06616438 0.89819163 0.18869451 1 -0.00903 0 0.084117 0.157825 0 1.023056 0
168
+ H H134 1 0.09666989 0.39811851 0.68853190 1 -0.007865 0 0.084213 0.157578 0 1.022395 0
169
+ H H135 1 0.50500817 0.39794375 0.31128417 1 -0.005029 0 0.084451 0.157772 0 1.022376 0
170
+ H H136 1 0.96135592 0.81276501 0.81782616 1 0.046761 0 0.079482 0.151117 0 1.052717 0
171
+ H H137 1 0.22609771 0.81290362 0.18213372 1 0.042937 0 0.079609 0.151824 0 1.053647 0
172
+ H H138 1 0.02867999 0.31278001 0.68203100 1 0.056007 0 0.079641 0.152055 0 1.053118 0
173
+ H H139 1 0.65831634 0.31264983 0.31786301 1 0.059853 0 0.079872 0.151783 0 1.052962 0
174
+ H H140 1 0.12475694 0.81719012 0.84276696 1 0.03265 0 0.078154 0.149393 0 1.057857 0
175
+ H H141 1 0.05835600 0.81730175 0.15715863 1 0.030491 0 0.079246 0.150515 0 1.057287 0
176
+ H H142 1 0.21695898 0.31719552 0.65703433 1 0.030378 0 0.078661 0.149986 0 1.058238 0
177
+ H H143 1 0.46557145 0.31710954 0.34282654 1 0.024318 0 0.079156 0.1502 0 1.057208 0
178
+ H H144 1 0.14398196 0.80741153 0.78547871 1 0.047679 0 0.082202 0.152336 0 1.045585 0
179
+ H H145 1 0.04874877 0.80759087 0.21444635 1 0.022532 0 0.082503 0.1523 0 1.045539 0
180
+ H H146 1 0.17903126 0.30758083 0.71432790 1 0.022193 0 0.082121 0.15189 0 1.046344 0
181
+ H H147 1 0.51330578 0.30732575 0.28553588 1 0.054801 0 0.082498 0.152209 0 1.04623 0
182
+ H H148 1 0.56942270 0.74552394 0.83002654 1 0.025437 0 0.078638 0.146275 0 1.062362 0
183
+ H H149 1 0.68531305 0.74548507 0.17007152 1 0.031923 0 0.078859 0.146473 0 1.062609 0
184
+ H H150 1 0.64926305 0.24569057 0.67003293 1 0.034694 0 0.079034 0.146355 0 1.060286 0
185
+ H H151 1 0.10520264 0.24587552 0.33013109 1 0.029968 0 0.078368 0.145964 0 1.06272 0
186
+ H H152 1 0.37803491 0.73677979 0.82748772 1 0.039689 0 0.081305 0.15123 0 1.050217 0
187
+ H H153 1 0.88545311 0.73670766 0.17263506 1 0.029322 0 0.080656 0.150599 0 1.049168 0
188
+ H H154 1 0.45535649 0.23690388 0.67256450 1 0.037132 0 0.081814 0.151444 0 1.049587 0
189
+ H H155 1 0.30790092 0.23711013 0.32754716 1 0.033177 0 0.080846 0.150315 0 1.050863 0
190
+ H H156 1 0.45555975 0.72042878 0.87766476 1 0.014931 0 0.083273 0.158601 0 1.015066 0
191
+ H H157 1 0.82435653 0.72032210 0.12244948 1 0.008929 0 0.083809 0.158607 0 1.014589 0
192
+ H H158 1 0.58312038 0.22049183 0.62239750 1 0.011347 0 0.083407 0.15855 0 1.014188 0
193
+ H H159 1 0.19665875 0.22083432 0.37775277 1 0.018083 0 0.083252 0.158479 0 1.014914 0
194
+ H H160 1 0.40663572 0.81731109 0.85547667 1 0.037475 0 0.082639 0.159407 0 1.029 0
195
+ H H161 1 0.77643243 0.81722164 0.14462462 1 0.046591 0 0.08204 0.159378 0 1.028461 0
196
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197
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qmof_database/relaxed_structures/qmof-3d2f792.cif ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH36C44S(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.64308492
5
+ _cell_length_b 13.22212762
6
+ _cell_length_c 13.72649202
7
+ _cell_angle_alpha 91.24211844
8
+ _cell_angle_beta 108.08157145
9
+ _cell_angle_gamma 116.27450483
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH36C44S(NO)4
12
+ _chemical_formula_sum 'Cu2 H72 C88 S2 N8 O8'
13
+ _cell_volume 1921.59197865
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 0.99999352 0.00000235 0.99999831 1 1.06432 -0.5685 0.781347 0.699637 -0.734054 2.279162 -0.567
35
+ Cu Cu1 1 0.49999515 0.99999264 0.99999963 1 1.051629 -0.559529 0.782381 0.683526 -0.723914 2.249452 -0.558
36
+ H H2 1 0.54383958 0.70658108 0.22280792 1 0.090129 -0.001167 0.10285 0.108176 -0.000592 1.045697 -0.001
37
+ H H3 1 0.45617278 0.29340812 0.77720087 1 0.090206 -0.001167 0.10286 0.108259 -0.000592 1.045488 -0.001
38
+ H H4 1 0.60961046 0.87846394 0.91940794 1 0.141923 -0.002248 0.119953 0.09394 -0.00103 1.045694 -0.002
39
+ H H5 1 0.39039046 0.12153830 0.08060434 1 0.142049 -0.002247 0.119908 0.093917 -0.00103 1.045637 -0.002
40
+ H H6 1 0.48438170 0.85859269 0.16676168 1 0.166669 -0.002173 0.119487 0.105689 -0.00104 1.031367 -0.002
41
+ H H7 1 0.51562317 0.14139492 0.83325587 1 0.166672 -0.002175 0.119538 0.105759 -0.001041 1.031371 -0.002
42
+ H H8 1 0.66441340 0.72185215 0.95891244 1 0.08293 -0.001085 0.102621 0.105708 -0.000532 1.041052 -0.001
43
+ H H9 1 0.33557932 0.27814401 0.04108429 1 0.082918 -0.001085 0.102616 0.10571 -0.000532 1.041045 -0.001
44
+ H H10 1 0.54697148 0.36424878 0.22653107 1 0.077676 -3.7e-05 0.100727 0.094725 -2.8e-05 1.006539 0.0
45
+ H H11 1 0.45303594 0.63574209 0.77346467 1 0.07807 -3.7e-05 0.100678 0.094722 -2.8e-05 1.006617 0.0
46
+ H H12 1 0.49956080 0.52538178 0.19018319 1 0.059593 -4.8e-05 0.094205 0.090203 -2.9e-05 1.061474 0.0
47
+ H H13 1 0.50044571 0.47460735 0.80980936 1 0.059519 -4.8e-05 0.094261 0.090159 -2.9e-05 1.061556 0.0
48
+ H H14 1 0.78957561 0.66377662 0.05648143 1 0.069037 6e-06 0.094217 0.087396 5.7e-05 1.063607 0.0
49
+ H H15 1 0.21043409 0.33621859 0.94352159 1 0.069502 6e-06 0.094263 0.087429 5.7e-05 1.063423 0.0
50
+ H H16 1 0.71421907 0.35162152 0.17668521 1 0.050435 5.1e-05 0.091524 0.083226 8.3e-05 1.075418 0.0
51
+ H H17 1 0.28578993 0.64836762 0.82331023 1 0.049682 5.1e-05 0.091465 0.083151 8.3e-05 1.075569 0.0
52
+ H H18 1 0.83568729 0.50219854 0.09139975 1 0.042497 -3.4e-05 0.099362 0.096881 -2.7e-05 0.995199 0.0
53
+ H H19 1 0.16432248 0.49779838 0.90860259 1 0.042731 -3.4e-05 0.099384 0.096909 -2.7e-05 0.99508 0.0
54
+ H H20 1 0.54235923 0.07648450 0.22669913 1 0.174058 -0.002324 0.122455 0.112093 -0.001124 1.029939 -0.002
55
+ H H21 1 0.45764000 0.92350821 0.77330304 1 0.173782 -0.002325 0.122446 0.112082 -0.001124 1.029952 -0.002
56
+ H H22 1 0.95069652 0.29873683 0.18412447 1 0.076968 -0.001016 0.102252 0.104662 -0.00052 1.048224 -0.001
57
+ H H23 1 0.04930361 0.70125757 0.81587581 1 0.076867 -0.001016 0.102258 0.104654 -0.000519 1.048389 -0.001
58
+ H H24 1 0.72529602 0.21481559 0.38060619 1 0.078089 -0.001272 0.114457 0.124803 -0.000651 0.987753 -0.001
59
+ H H25 1 0.27470421 0.78518220 0.61938542 1 0.078108 -0.001273 0.114523 0.124905 -0.000651 0.987599 -0.001
60
+ H H26 1 0.75528019 0.16398660 0.03631744 1 0.183377 -0.00202 0.122439 0.107516 -0.000933 1.038674 -0.002
61
+ H H27 1 0.24472218 0.83601209 0.96368208 1 0.183223 -0.002021 0.122448 0.107548 -0.000933 1.038548 -0.002
62
+ H H28 1 0.06446258 0.45331154 0.28674457 1 0.035196 -5.3e-05 0.097775 0.093137 -3.4e-05 1.032795 0.0
63
+ H H29 1 0.93553429 0.54668459 0.71325261 1 0.035258 -5.3e-05 0.0978 0.093146 -3.4e-05 1.032716 0.0
64
+ H H30 1 0.90394081 0.27374833 0.50610177 1 0.046973 -9.6e-05 0.103965 0.100362 -6.2e-05 1.005189 0.0
65
+ H H31 1 0.09606609 0.72625898 0.49390356 1 0.046961 -9.6e-05 0.103988 0.100346 -6.2e-05 1.005298 0.0
66
+ H H32 1 0.09506466 0.41219894 0.65169693 1 0.069197 -1.4e-05 0.101081 0.098066 -9e-06 1.008611 0.0
67
+ H H33 1 0.90494411 0.58781348 0.34830391 1 0.069586 -1.4e-05 0.101121 0.098125 -9e-06 1.008544 0.0
68
+ H H34 1 0.27281397 0.56713503 0.61568454 1 0.054711 -5e-06 0.095988 0.088713 1e-06 1.037914 0.0
69
+ H H35 1 0.72719184 0.43287652 0.38431180 1 0.0543 -5e-06 0.095989 0.088713 1e-06 1.037897 0.0
70
+ H H36 1 0.25573310 0.58735012 0.43167468 1 0.075703 -1e-06 0.095394 0.093504 2e-06 1.052408 0.0
71
+ H H37 1 0.74426652 0.41265284 0.56831684 1 0.07588 -1e-06 0.095403 0.093503 2e-06 1.052481 0.0
72
+ H H38 1 0.84867341 0.04565543 0.08912243 1 0.171249 -0.001959 0.113889 0.094745 -0.000876 1.0668 -0.002
73
+ H H39 1 0.15131624 0.95433647 0.91087627 1 0.1715 -0.001959 0.113939 0.0948 -0.000876 1.066831 -0.002
74
+ H H40 1 0.97956346 0.81787657 0.32698833 1 0.052969 -0.001267 0.107508 0.113313 -0.000635 1.008395 -0.001
75
+ H H41 1 0.02044299 0.18212037 0.67301307 1 0.052693 -0.001268 0.107527 0.113359 -0.000635 1.008449 -0.001
76
+ H H42 1 0.03961159 0.85602872 0.17242795 1 0.169726 -0.002102 0.116633 0.097201 -0.00098 1.05668 -0.002
77
+ H H43 1 0.96038883 0.14397259 0.82757470 1 0.169706 -0.002102 0.116614 0.097166 -0.000981 1.0566 -0.002
78
+ H H44 1 0.78574301 0.02051680 0.24536077 1 0.064973 -0.001019 0.099609 0.100265 -0.00048 1.057282 -0.001
79
+ H H45 1 0.21425720 0.97947936 0.75464466 1 0.064911 -0.001019 0.099639 0.100304 -0.00048 1.0573 -0.001
80
+ H H46 1 0.86598700 0.75073058 0.41941969 1 0.057302 -6e-05 0.09254 0.086537 -4e-05 1.067488 0.0
81
+ H H47 1 0.13401760 0.24927075 0.58058998 1 0.057344 -6e-05 0.092555 0.086535 -4e-05 1.067554 0.0
82
+ H H48 1 0.81738866 0.05377212 0.40067827 1 0.037637 -6.5e-05 0.092233 0.08457 -4.4e-05 1.057718 0.0
83
+ H H49 1 0.18261485 0.94623347 0.59932387 1 0.037734 -6.4e-05 0.092191 0.084471 -4.4e-05 1.057693 0.0
84
+ H H50 1 0.76426353 0.03115725 0.56136462 1 0.076184 -1.3e-05 0.105712 0.108698 -1e-05 0.987331 0.0
85
+ H H51 1 0.23572586 0.96884838 0.43862766 1 0.076632 -1.3e-05 0.105752 0.108707 -1e-05 0.987451 0.0
86
+ H H52 1 0.76995125 0.87648556 0.65375928 1 0.078339 1.3e-05 0.098998 0.100076 2.8e-05 1.040412 0.0
87
+ H H53 1 0.23004478 0.12352955 0.34624160 1 0.078096 1.3e-05 0.099057 0.100091 2.8e-05 1.04048 0.0
88
+ H H54 1 0.82368740 0.73486763 0.58309011 1 0.039788 -7e-06 0.093917 0.09072 -4e-06 1.020148 0.0
89
+ H H55 1 0.17630594 0.26514238 0.41691722 1 0.039744 -7e-06 0.093969 0.090761 -4e-06 1.020063 0.0
90
+ H H56 1 0.98101692 0.21909312 0.98739948 1 0.188019 -0.002129 0.121071 0.105147 -0.001027 1.040683 -0.002
91
+ H H57 1 0.01897511 0.78091596 0.01259580 1 0.188175 -0.00213 0.121107 0.105193 -0.001027 1.040605 -0.002
92
+ H H58 1 0.10161687 0.41757811 0.08735488 1 0.087806 -0.001171 0.108613 0.111995 -0.000621 1.006416 -0.001
93
+ H H59 1 0.89837350 0.58242149 0.91263758 1 0.087882 -0.001171 0.108611 0.112023 -0.00062 1.006458 -0.001
94
+ H H60 1 0.36335534 0.31783303 0.29059194 1 0.064125 -0.001056 0.1102 0.115041 -0.00054 1.008638 -0.001
95
+ H H61 1 0.63664009 0.68216827 0.70940418 1 0.063994 -0.001056 0.110191 0.115011 -0.00054 1.008719 -0.001
96
+ H H62 1 0.23555111 0.12550908 0.18137635 1 0.204445 -0.001907 0.120283 0.106876 -0.000889 1.061172 -0.002
97
+ H H63 1 0.76444046 0.87449913 0.81861805 1 0.204307 -0.001907 0.120348 0.106973 -0.000889 1.061109 -0.002
98
+ H H64 1 0.21017818 0.57819507 0.16470596 1 0.059223 -0.000103 0.102805 0.09984 -6.6e-05 1.010549 0.0
99
+ H H65 1 0.78980679 0.42179424 0.83528771 1 0.057933 -0.000103 0.102857 0.099919 -6.6e-05 1.010447 0.0
100
+ H H66 1 0.51738875 0.81594489 0.43371080 1 0.068582 0.0 0.10561 0.107453 7e-06 0.996193 0.0
101
+ H H67 1 0.48259889 0.18405902 0.56628022 1 0.068395 0.0 0.105571 0.107457 7e-06 0.996333 0.0
102
+ H H68 1 0.32750223 0.76821502 0.27065517 1 0.169708 -6e-06 0.105974 0.126996 -8e-06 1.027344 0.0
103
+ H H69 1 0.67247714 0.23178898 0.72933932 1 0.169542 -6e-06 0.105972 0.12703 -8e-06 1.027259 0.0
104
+ H H70 1 0.45273007 0.46902460 0.38122266 1 0.047698 -9e-05 0.099014 0.095482 -5.7e-05 1.026842 0.0
105
+ H H71 1 0.54726828 0.53097909 0.61875029 1 0.047314 -9e-05 0.09899 0.095488 -5.7e-05 1.026862 0.0
106
+ H H72 1 0.57687928 0.66380875 0.48482643 1 0.068474 -1.7e-05 0.095606 0.090297 -1.1e-05 1.043647 0.0
107
+ H H73 1 0.42312153 0.33619329 0.51515813 1 0.068146 -1.7e-05 0.095646 0.090357 -1.1e-05 1.043588 0.0
108
+ C C74 1 0.55818070 0.74005050 0.15361840 1 0.035865 -0.00672 -0.082667 -0.169501 -0.004553 3.938492 -0.005
109
+ C C75 1 0.44182255 0.25993877 0.84638924 1 0.035435 -0.006725 -0.082692 -0.169596 -0.004556 3.938052 -0.005
110
+ C C76 1 0.59529085 0.83678260 0.98509120 1 0.477294 0.000896 0.046085 0.096595 0.001333 3.927637 0.001
111
+ C C77 1 0.40470350 0.16321190 0.01491543 1 0.477803 0.000894 0.046029 0.096476 0.001329 3.927517 0.001
112
+ C C78 1 0.60939669 0.69931964 0.09496076 1 -0.071633 0.003717 0.012881 0.111889 0.004093 3.972942 0.003
113
+ C C79 1 0.39060534 0.30067048 0.90504436 1 -0.071197 0.003717 0.012889 0.111982 0.004093 3.9728 0.003
114
+ C C80 1 0.52736347 0.82639233 0.12514036 1 0.39989 0.000236 0.042916 0.089204 0.000676 3.915831 0.0
115
+ C C81 1 0.47263695 0.17358839 0.87487362 1 0.400921 0.000242 0.04296 0.089164 0.00068 3.915878 0.0
116
+ C C82 1 0.64077040 0.60586905 0.12030242 1 -0.034119 -0.000537 -0.006919 0.062542 -0.000321 3.984676 0.0
117
+ C C83 1 0.35923741 0.39412099 0.87969853 1 -0.034332 -0.000537 -0.006979 0.062327 -0.000321 3.984456 0.0
118
+ C C84 1 0.62754821 0.75046755 0.00915595 1 -0.001049 -0.006344 -0.082419 -0.159952 -0.004251 3.933429 -0.005
119
+ C C85 1 0.37244871 0.24951916 0.99084838 1 -0.001127 -0.006342 -0.082318 -0.15989 -0.004249 3.933562 -0.005
120
+ C C86 1 0.60121283 0.43084515 0.19023499 1 -0.083182 -0.000238 -0.094197 -0.086271 -0.000147 4.041683 0.0
121
+ C C87 1 0.39879481 0.56914139 0.80975784 1 -0.083847 -0.000238 -0.094204 -0.086312 -0.000147 4.041898 0.0
122
+ C C88 1 0.57456795 0.52142017 0.16998377 1 -0.022164 0.000545 -0.089025 -0.12083 0.000594 3.953252 0.0
123
+ C C89 1 0.42544023 0.47856897 0.83001217 1 -0.022247 0.000545 -0.08912 -0.120768 0.000594 3.953243 0.0
124
+ C C90 1 0.73527718 0.59767947 0.09280401 1 -0.019872 0.000632 -0.089807 -0.123442 0.000688 3.972219 0.0
125
+ C C91 1 0.26473893 0.40232002 0.90720237 1 -0.020344 0.000632 -0.089789 -0.123343 0.000688 3.97195 0.0
126
+ C C92 1 0.69444472 0.42297814 0.16162905 1 -0.039105 0.000691 -0.094513 -0.08082 0.000772 4.003503 0.0
127
+ C C93 1 0.30556564 0.57701356 0.83836682 1 -0.037978 0.000691 -0.094368 -0.080681 0.000772 4.003415 0.0
128
+ C C94 1 0.76186911 0.50706544 0.11319976 1 -0.047361 -0.000196 -0.092465 -0.07944 -0.00012 4.016642 0.0
129
+ C C95 1 0.23814405 0.49293318 0.88680285 1 -0.047482 -0.000196 -0.092533 -0.079518 -0.00012 4.016493 0.0
130
+ C C96 1 0.97039950 0.35160651 0.38513817 1 -0.05713 -0.000544 -0.009938 0.050256 -0.000314 4.001559 0.0
131
+ C C97 1 0.02960061 0.64839737 0.61486225 1 -0.057417 -0.000544 -0.009967 0.05028 -0.000314 4.001604 0.0
132
+ C C98 1 0.63530288 0.12849827 0.22153524 1 0.428798 0.00035 0.049794 0.088538 0.000622 3.904358 0.0
133
+ C C99 1 0.36469627 0.87149271 0.77846689 1 0.429201 0.000351 0.049742 0.088497 0.000623 3.904431 0.0
134
+ C C100 1 0.86238295 0.25405565 0.19782952 1 -0.028074 -0.0059 -0.084089 -0.171952 -0.004003 3.942138 -0.005
135
+ C C101 1 0.13761048 0.74593709 0.80217172 1 -0.028087 -0.0059 -0.08407 -0.171968 -0.004004 3.9419 -0.005
136
+ C C102 1 0.73883238 0.20531854 0.30701421 1 -0.005042 -0.006311 -0.083427 -0.184557 -0.004247 3.945747 -0.005
137
+ C C103 1 0.26117182 0.79467412 0.69298647 1 -0.005071 -0.00631 -0.083512 -0.184775 -0.004246 3.945892 -0.005
138
+ C C104 1 0.85715628 0.27007496 0.29741258 1 -0.018395 0.003573 0.013729 0.105978 0.003917 3.993581 0.002
139
+ C C105 1 0.14284683 0.72992195 0.70257984 1 -0.018539 0.003573 0.013691 0.106033 0.003917 3.993368 0.002
140
+ C C106 1 0.75540652 0.17819180 0.11515996 1 0.415862 0.001106 0.045197 0.087158 0.001624 3.915412 0.001
141
+ C C107 1 0.24458878 0.82179660 0.88483811 1 0.415861 0.001105 0.04517 0.087106 0.001623 3.915395 0.001
142
+ C C108 1 0.07125631 0.44131000 0.36630496 1 -0.022587 0.000663 -0.08935 -0.123727 0.000728 3.967523 0.0
143
+ C C109 1 0.92874658 0.55869125 0.63369257 1 -0.022165 0.000663 -0.089376 -0.123759 0.000728 3.967538 0.0
144
+ C C110 1 0.98042822 0.34270984 0.48914387 1 -0.022841 0.00066 -0.082361 -0.11782 0.00072 3.962479 0.0
145
+ C C111 1 0.01957617 0.65729744 0.51085564 1 -0.02281 0.00066 -0.082402 -0.117886 0.00072 3.962705 0.0
146
+ C C112 1 0.08838506 0.41999515 0.57134611 1 -0.036223 -0.000353 -0.087313 -0.074151 -0.000216 4.010541 0.0
147
+ C C113 1 0.91162289 0.58001730 0.42865741 1 -0.036604 -0.000353 -0.087408 -0.074264 -0.000216 4.010625 0.0
148
+ C C114 1 0.18847429 0.50728290 0.55110720 1 -0.076502 0.000792 -0.086945 -0.07195 0.00086 3.989217 0.0
149
+ C C115 1 0.81153189 0.49272777 0.44888704 1 -0.075735 0.000793 -0.086855 -0.071786 0.00086 3.988758 0.0
150
+ C C116 1 0.17937104 0.51815220 0.44834996 1 0.005062 -0.000257 -0.09486 -0.085667 -0.000149 4.021657 0.0
151
+ C C117 1 0.82063042 0.48185424 0.55164797 1 0.004514 -0.000257 -0.094852 -0.085689 -0.000149 4.021546 0.0
152
+ C C118 1 0.87811222 0.91756493 0.30279076 1 -0.039166 0.003791 0.014437 0.112475 0.00417 3.975829 0.003
153
+ C C119 1 0.12188528 0.08242608 0.69721235 1 -0.03877 0.003791 0.014421 0.112542 0.00417 3.976196 0.003
154
+ C C120 1 0.87762004 0.99860190 0.14655027 1 0.388699 0.000813 0.033415 0.077054 0.001366 3.95467 0.001
155
+ C C121 1 0.12237746 0.00138910 0.85345284 1 0.388399 0.000813 0.033361 0.077058 0.001366 3.954614 0.001
156
+ C C122 1 0.94696889 0.86888185 0.27712215 1 0.017732 -0.007126 -0.079969 -0.16519 -0.004748 3.930407 -0.006
157
+ C C123 1 0.05302997 0.13111172 0.72288066 1 0.017887 -0.007125 -0.07996 -0.165278 -0.004747 3.930671 -0.006
158
+ C C124 1 0.98065309 0.88926105 0.18938464 1 0.460614 -0.000278 0.044875 0.091646 2e-05 3.91289 -0.001
159
+ C C125 1 0.01934583 0.11073423 0.81061530 1 0.460838 -0.000275 0.044949 0.091775 2.2e-05 3.912836 -0.001
160
+ C C126 1 0.84569208 0.90372620 0.39772185 1 0.012239 -0.000629 -0.010746 0.057305 -0.000384 3.986203 -0.001
161
+ C C127 1 0.15430737 0.09627168 0.60228193 1 0.011699 -0.000629 -0.01069 0.057294 -0.000384 3.986326 -0.001
162
+ C C128 1 0.84292101 0.98309839 0.23341941 1 0.014744 -0.005887 -0.091747 -0.175351 -0.003969 3.962892 -0.005
163
+ C C129 1 0.15707784 0.01689517 0.76658121 1 0.01477 -0.005888 -0.091829 -0.175528 -0.00397 3.963076 -0.005
164
+ C C130 1 0.84621467 0.81410595 0.45057326 1 -0.048569 0.000695 -0.089602 -0.122784 0.000757 3.963039 0.0
165
+ C C131 1 0.15377523 0.18589116 0.54943287 1 -0.048279 0.000696 -0.089557 -0.12268 0.000757 3.963044 0.0
166
+ C C132 1 0.81581691 0.98198450 0.43883840 1 -0.042926 0.000604 -0.088088 -0.122593 0.000654 3.965889 0.0
167
+ C C133 1 0.18418476 0.01801760 0.56115588 1 -0.043734 0.000604 -0.087994 -0.122319 0.000654 3.965697 0.0
168
+ C C134 1 0.78736692 0.97061599 0.52943833 1 -0.059099 -0.000269 -0.089006 -0.081857 -0.000165 4.019023 0.0
169
+ C C135 1 0.21265345 0.02940585 0.47056670 1 -0.058677 -0.000269 -0.08918 -0.082105 -0.000165 4.019301 0.0
170
+ C C136 1 0.79054871 0.88219710 0.58216315 1 -0.030675 0.000807 -0.086935 -0.075251 0.000887 3.983145 0.0
171
+ C C137 1 0.20944951 0.11782060 0.41784059 1 -0.030689 0.000807 -0.086912 -0.075182 0.000886 3.983402 0.0
172
+ C C138 1 0.82056611 0.80426472 0.54269661 1 -0.040343 -0.000253 -0.095235 -0.084716 -0.000146 4.020414 0.0
173
+ C C139 1 0.17943680 0.19574607 0.45731055 1 -0.040361 -0.000253 -0.095375 -0.084879 -0.000146 4.020369 0.0
174
+ C C140 1 0.06748212 0.24556035 0.05499318 1 0.424085 0.000614 0.046355 0.085462 0.000832 3.923725 0.0
175
+ C C141 1 0.93250854 0.75444613 0.94499948 1 0.42367 0.000615 0.046319 0.085525 0.000833 3.923738 0.0
176
+ C C142 1 0.13587173 0.35664816 0.11262672 1 -0.080553 -0.006101 -0.086205 -0.182217 -0.004056 3.957589 -0.005
177
+ C C143 1 0.86412102 0.64334803 0.88737439 1 -0.080585 -0.006102 -0.086147 -0.182272 -0.004057 3.957147 -0.005
178
+ C C144 1 0.27991072 0.30219248 0.22442803 1 -0.064375 -0.005934 -0.083561 -0.175109 -0.003924 3.932746 -0.005
179
+ C C145 1 0.72007779 0.69780199 0.77556820 1 -0.087927 -0.005975 -0.083563 -0.175144 -0.003923 3.933046 -0.005
180
+ C C146 1 0.20800256 0.19268158 0.16374890 1 0.454399 0.001133 0.047388 0.089929 0.00148 3.910063 0.001
181
+ C C147 1 0.79198395 0.80731541 0.83623659 1 0.477788 0.001175 0.047178 0.089645 0.001479 3.910393 0.001
182
+ C C148 1 0.24572424 0.38901638 0.20065230 1 -0.016054 0.003563 0.012884 0.106568 0.003921 3.985102 0.002
183
+ C C149 1 0.75426148 0.61098069 0.79934244 1 -0.016129 0.003563 0.01293 0.106713 0.00392 3.984791 0.002
184
+ C C150 1 0.32004249 0.50626823 0.26408937 1 0.005682 -0.00057 -0.015343 0.033257 -0.00033 4.01898 0.0
185
+ C C151 1 0.67995426 0.49373560 0.73589989 1 0.005432 -0.00057 -0.015307 0.0332 -0.00033 4.018805 0.0
186
+ C C152 1 0.28897474 0.59407405 0.23558896 1 -0.096568 0.000717 -0.081295 -0.114161 0.000777 3.945271 0.0
187
+ C C153 1 0.71101275 0.40592640 0.76439978 1 -0.094466 0.000717 -0.081344 -0.114227 0.000777 3.945358 0.0
188
+ C C154 1 0.46153480 0.72978665 0.38643859 1 -0.039906 0.000739 -0.080165 -0.069766 0.0008 3.964718 0.0
189
+ C C155 1 0.53845323 0.27021641 0.61355399 1 -0.03939 0.000739 -0.080167 -0.069862 0.0008 3.964905 0.0
190
+ C C156 1 0.35753662 0.70424381 0.29614157 1 -0.038814 -0.000288 -0.082482 -0.073093 -0.000181 3.952288 0.0
191
+ C C157 1 0.64245561 0.29576090 0.70384641 1 -0.039031 -0.000288 -0.082451 -0.073099 -0.000181 3.952444 0.0
192
+ C C158 1 0.42460465 0.53379880 0.35577290 1 -0.094506 0.000644 -0.090147 -0.130962 0.000699 3.984483 0.0
193
+ C C159 1 0.57538081 0.46620253 0.64421527 1 -0.095294 0.000644 -0.090166 -0.130918 0.000699 3.984321 0.0
194
+ C C160 1 0.49479038 0.64410413 0.41555984 1 -0.044376 -0.000256 -0.093536 -0.087796 -0.000153 4.028821 0.0
195
+ C C161 1 0.50520598 0.35590054 0.58442568 1 -0.043331 -0.000256 -0.093548 -0.087812 -0.000153 4.028847 0.0
196
+ S S162 1 0.26752299 0.93724131 0.15298141 1 3.758712 0.000415 0.51265 1.402244 0.000438 6.469018 0.001
197
+ S S163 1 0.73249441 0.06278754 0.84703818 1 3.759731 0.000415 0.51278 1.402461 0.00044 6.468814 0.001
198
+ N N164 1 0.54587458 0.87427664 0.04211539 1 -1.219008 -0.098582 -0.345939 -0.226529 -0.066028 3.597425 -0.086
199
+ N N165 1 0.45411992 0.12571181 0.95788901 1 -1.220506 -0.098579 -0.345986 -0.2264 -0.066025 3.597238 -0.086
200
+ N N166 1 0.64395737 0.11476088 0.12707967 1 -1.220051 -0.093159 -0.343052 -0.220984 -0.062409 3.589222 -0.082
201
+ N N167 1 0.35603727 0.88522151 0.87292031 1 -1.219944 -0.093156 -0.342937 -0.220768 -0.062405 3.589229 -0.082
202
+ N N168 1 0.94676060 0.95377009 0.12495743 1 -1.223988 -0.098813 -0.345019 -0.225771 -0.066062 3.589658 -0.086
203
+ N N169 1 0.05323704 0.04622433 0.87504286 1 -1.224238 -0.098821 -0.345019 -0.225794 -0.066069 3.589648 -0.086
204
+ N N170 1 0.10304287 0.16449426 0.08013011 1 -1.201322 -0.089472 -0.342083 -0.217816 -0.060025 3.586282 -0.078
205
+ N N171 1 0.89694087 0.83550537 0.91985973 1 -1.200653 -0.08946 -0.341977 -0.217732 -0.060016 3.586474 -0.078
206
+ O O172 1 0.33085214 0.02771637 0.24793946 1 -1.374223 -0.000648 -0.413657 -0.700613 -0.000428 2.052568 0.0
207
+ O O173 1 0.66920820 0.97238153 0.75203011 1 -1.374776 -0.000645 -0.413858 -0.70072 -0.000427 2.052346 0.0
208
+ O O174 1 0.18027685 0.96533853 0.06876181 1 -1.356882 -0.000438 -0.394917 -0.739999 0.000251 2.29244 -0.001
209
+ O O175 1 0.81971635 0.03463956 0.93123623 1 -1.356866 -0.000438 -0.394942 -0.740019 0.000251 2.29239 -0.001
210
+ O O176 1 0.36549192 0.93600551 0.11304726 1 -1.356944 -0.00026 -0.390543 -0.728451 0.000338 2.254006 -0.001
211
+ O O177 1 0.63448914 0.06395896 0.88695948 1 -1.357336 -0.000256 -0.39033 -0.728362 0.00034 2.254066 -0.001
212
+ O O178 1 0.19249937 0.82138210 0.17290755 1 -1.365264 -0.001538 -0.405943 -0.692764 -0.000991 2.07686 -0.001
213
+ O O179 1 0.80754996 0.17868850 0.82720560 1 -1.365491 -0.001535 -0.406013 -0.692895 -0.000989 2.076923 -0.001
qmof_database/relaxed_structures/qmof-3df4536.cif ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NdH5C10O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.31617518
5
+ _cell_length_b 9.38795506
6
+ _cell_length_c 9.67409300
7
+ _cell_angle_alpha 87.79527204
8
+ _cell_angle_beta 73.93251860
9
+ _cell_angle_gamma 76.84141530
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NdH5C10O9
12
+ _chemical_formula_sum 'Nd2 H10 C20 O18'
13
+ _cell_volume 536.56875412
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
+ Nd Nd0 1 0.84722822 0.44117344 0.22108744 1 2.264634 0 1.514581 2.13968 0 2.113437 0
35
+ Nd Nd1 1 0.15277007 0.55882794 0.77890335 1 2.264694 0 1.514616 2.139641 0 2.113437 0
36
+ H H2 1 0.01478243 0.92178037 0.76279815 1 0.667284 0 0.317235 0.382463 0 0.958877 0
37
+ H H3 1 0.98521702 0.07821771 0.23720392 1 0.667308 0 0.317249 0.382492 0 0.958836 0
38
+ H H4 1 0.29715690 0.55221770 0.13602268 1 0.664351 0 0.32398 0.42972 0 0.884854 0
39
+ H H5 1 0.70283707 0.44779133 0.86397067 1 0.664368 0 0.32397 0.42972 0 0.884843 0
40
+ H H6 1 0.17826875 0.59586217 0.29844799 1 0.646385 0 0.343432 0.443548 0 0.835995 0
41
+ H H7 1 0.82173081 0.40414030 0.70154563 1 0.64634 0 0.343415 0.443554 0 0.836059 0
42
+ H H8 1 0.32281925 0.84273466 0.38963594 1 0.125163 0 0.114723 0.127985 0 1.009458 0
43
+ H H9 1 0.67717767 0.15726123 0.61036563 1 0.12525 0 0.114701 0.127986 0 1.009396 0
44
+ H H10 1 0.79068829 0.93480791 0.13287935 1 0.083063 0 0.118105 0.129158 0 0.977173 0
45
+ H H11 1 0.20931748 0.06519566 0.86711414 1 0.083036 0 0.118118 0.129191 0 0.977143 0
46
+ C C12 1 0.83121960 0.87436969 0.65052838 1 1.4989 0 0.251581 0.613917 0 4.08181 0
47
+ C C13 1 0.16877989 0.12561416 0.34947730 1 1.498984 0 0.251643 0.613951 0 4.081535 0
48
+ C C14 1 0.66155511 0.93645530 0.57173171 1 -0.015332 0 -0.006336 -0.058534 0 3.943374 0
49
+ C C15 1 0.33844143 0.06354169 0.42826886 1 -0.015284 0 -0.006316 -0.05866 0 3.943447 0
50
+ C C16 1 0.39978875 0.91109878 0.44005905 1 -0.010453 0 -0.072981 -0.112791 0 3.923437 0
51
+ C C17 1 0.60020411 0.08889931 0.55994318 1 -0.010784 0 -0.07296 -0.112858 0 3.923477 0
52
+ C C18 1 0.56025787 0.84494010 0.51093898 1 0.008851 0 0.009469 -0.022612 0 3.862307 0
53
+ C C19 1 0.43974476 0.15505360 0.48906164 1 0.008092 0 0.009383 -0.022589 0 3.862159 0
54
+ C C20 1 0.60878690 0.67900223 0.51850789 1 1.681524 0 0.248101 0.682986 0 4.149563 0
55
+ C C21 1 0.39121002 0.32099366 0.48149265 1 1.681587 0 0.248172 0.683092 0 4.149303 0
56
+ C C22 1 0.69088487 0.22299010 0.08741139 1 1.55128 0 0.214636 0.599868 0 4.178647 0
57
+ C C23 1 0.30911419 0.77700908 0.91258554 1 1.550925 0 0.214572 0.59986 0 4.178752 0
58
+ C C24 1 0.59245773 0.10937924 0.04060285 1 -0.017662 0 -0.00299 -0.04358 0 3.931051 0
59
+ C C25 1 0.40754210 0.89061776 0.95939299 1 -0.017965 0 -0.002957 -0.043594 0 3.931232 0
60
+ C C26 1 0.42737982 0.14594871 0.96538591 1 -0.00466 0 0.009153 -0.016715 0 3.909842 0
61
+ C C27 1 0.57261974 0.85405375 0.03460978 1 -0.004652 0 0.009177 -0.016698 0 3.910164 0
62
+ C C28 1 0.34555409 0.29692901 0.91787541 1 1.595084 0 0.22134 0.626455 0 4.193217 0
63
+ C C29 1 0.65445333 0.70307456 0.08211882 1 1.59503 0 0.221313 0.626391 0 4.193258 0
64
+ C C30 1 0.66358427 0.96319757 0.07391513 1 0.039422 0 -0.068656 -0.101644 0 3.916737 0
65
+ C C31 1 0.33641035 0.03680489 0.92608766 1 0.039765 0 -0.068655 -0.101673 0 3.916648 0
66
+ O O32 1 0.77816361 0.60559259 0.42630447 1 -1.203116 0 -0.38524 -0.650418 0 2.255819 0
67
+ O O33 1 0.22184484 0.39440332 0.57368985 1 -1.203149 0 -0.385267 -0.650419 0 2.256058 0
68
+ O O34 1 0.46627718 0.62594595 0.61238364 1 -1.209307 0 -0.400507 -0.678809 0 2.32014 0
69
+ O O35 1 0.53373177 0.37405324 0.38761150 1 -1.209221 0 -0.40054 -0.678876 0 2.319832 0
70
+ O O36 1 0.89410057 0.74007956 0.66430951 1 -1.167539 0 -0.330432 -0.59025 0 2.276872 0
71
+ O O37 1 0.10589214 0.25992837 0.33569342 1 -1.167493 0 -0.330588 -0.590392 0 2.27608 0
72
+ O O38 1 0.90797107 0.97315234 0.70488477 1 -1.169969 0 -0.31326 -0.470835 0 2.307898 0
73
+ O O39 1 0.09202344 0.02684574 0.29512130 1 -1.170096 0 -0.3132 -0.4708 0 2.308247 0
74
+ O O40 1 0.84978204 0.18305490 0.14922317 1 -1.201354 0 -0.369714 -0.663589 0 2.378918 0
75
+ O O41 1 0.15022032 0.81694428 0.85077213 1 -1.201026 0 -0.369685 -0.663591 0 2.379006 0
76
+ O O42 1 0.61747912 0.35758013 0.06785672 1 -1.1723 0 -0.330132 -0.589696 0 2.24356 0
77
+ O O43 1 0.38251791 0.64242014 0.93214467 1 -1.172269 0 -0.330118 -0.589715 0 2.243573 0
78
+ O O44 1 0.45408721 0.33921920 0.79898787 1 -1.178538 0 -0.357069 -0.613409 0 2.245612 0
79
+ O O45 1 0.54591400 0.66078326 0.20101165 1 -1.178367 0 -0.357105 -0.61343 0 2.245372 0
80
+ O O46 1 0.15540317 0.37477553 0.98998806 1 -1.214113 0 -0.409486 -0.709346 0 2.372375 0
81
+ O O47 1 0.84460184 0.62523022 0.01000859 1 -1.214054 0 -0.409489 -0.709329 0 2.372527 0
82
+ O O48 1 0.15449499 0.56184437 0.21149523 1 -1.261336 0 -0.639512 -0.853403 0 2.103129 0
83
+ O O49 1 0.84550484 0.43815263 0.78850061 1 -1.261276 0 -0.639471 -0.8534 0 2.103118 0
qmof_database/relaxed_structures/qmof-3ffecec.cif ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuPH9C8(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.35232326
5
+ _cell_length_b 7.65110372
6
+ _cell_length_c 10.67815991
7
+ _cell_angle_alpha 93.40043131
8
+ _cell_angle_beta 108.43288497
9
+ _cell_angle_gamma 90.51247871
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuPH9C8(NO)4
12
+ _chemical_formula_sum 'Cu2 P2 H18 C16 N8 O8'
13
+ _cell_volume 568.61777092
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 0.99999984 0.50000370 0.00000107 1 0.981194 0.737543 1.760294 0.557 0.967553 0.826573 2.149515 0.675 1.034925 0.890477 2.101905 0.749 0.809436 0.916756 0.776351 2.193243 0.622
45
+ Cu Cu1 1 0.49999967 0.50000040 0.99999967 1 0.902428 -0.719845 1.857893 -0.535 0.896919 -0.821304 2.244593 -0.667 0.978182 -0.888169 2.179999 -0.744 0.78899 0.841072 -0.768117 2.294041 -0.61
46
+ P P2 1 0.25036751 0.15131670 0.99626557 1 1.524302 0.001328 4.672856 0.002 1.38688 0.000529 5.176964 0.002 1.440849 0.000463 5.137475 0.001 0.370827 1.34889 0.0006 5.20303 0.002
47
+ P P3 1 0.74963179 0.84868712 0.00373661 1 1.523981 0.001329 4.673262 0.002 1.386512 0.000531 5.177386 0.002 1.440465 0.000461 5.137917 0.001 0.370678 1.348529 0.000599 5.203468 0.002
48
+ H H4 1 0.06241953 0.05843056 0.80203049 1 0.425415 3.6e-05 0.803801 0.0 0.407281 -5.8e-05 0.860443 0.0 0.41578 -4.7e-05 0.85067 0.0 0.345064 0.4012 -5.4e-05 0.867511 0.0
49
+ H H5 1 0.93757726 0.94158370 0.19796778 1 0.425506 3.6e-05 0.803762 0.0 0.40737 -5.8e-05 0.8604 0.0 0.415858 -4.7e-05 0.850634 0.0 0.345079 0.401286 -5.4e-05 0.867477 0.0
50
+ H H6 1 0.23067026 0.71816412 0.84353227 1 0.43162 4.5e-05 0.830851 0.0 0.411308 4.1e-05 0.89396 0.0 0.420985 3.3e-05 0.879858 0.0 0.305061 0.404412 4.5e-05 0.903603 0.0
51
+ H H7 1 0.76932615 0.28183962 0.15646179 1 0.431588 4.5e-05 0.830806 0.0 0.411245 4.1e-05 0.894005 0.0 0.420915 3.3e-05 0.879914 0.0 0.305065 0.404349 4.5e-05 0.903564 0.0
52
+ H H8 1 0.23607217 0.53912591 0.76536973 1 0.410858 8.7e-05 0.868988 0.0 0.383831 5.6e-05 0.939117 0.0 0.394945 4.8e-05 0.922602 0.0 0.29683 0.375726 6.3e-05 0.9512 0.0
53
+ H H9 1 0.76393015 0.46088301 0.23462205 1 0.410751 8.7e-05 0.868996 0.0 0.383756 5.7e-05 0.939201 0.0 0.394866 4.9e-05 0.922689 0.0 0.296784 0.375649 6.3e-05 0.951285 0.0
54
+ H H10 1 0.18679434 0.92500984 0.11720245 1 0.148865 -0.001409 0.969414 -0.002 0.154932 -0.00041 1.036507 -0.001 0.157666 -0.000244 1.035973 0.0 0.108974 0.153003 -0.000529 1.036918 -0.001
55
+ H H11 1 0.81319913 0.07499133 0.88279462 1 0.148916 -0.001408 0.969353 -0.002 0.15492 -0.00041 1.03652 -0.001 0.157651 -0.000243 1.035987 0.0 0.108959 0.152992 -0.000529 1.03693 -0.001
56
+ H H12 1 0.42463362 0.92068791 0.11322375 1 0.168943 0.000832 0.952478 0.001 0.179436 0.000377 1.007333 0.001 0.182758 0.000249 1.006788 0.0 0.113543 0.177138 0.000499 1.007696 0.001
57
+ H H13 1 0.57535980 0.07931195 0.88677326 1 0.168956 0.000833 0.952447 0.001 0.179455 0.000377 1.007266 0.001 0.182769 0.000249 1.006741 0.0 0.113558 0.177155 0.000499 1.007629 0.001
58
+ H H14 1 0.11467667 0.22117122 0.25425227 1 0.102662 4.7e-05 0.973941 0.0 0.111027 -2.4e-05 1.039763 0.0 0.113627 -2.6e-05 1.038442 0.0 0.097982 0.10909 -2e-05 1.040794 0.0
59
+ H H15 1 0.88531233 0.77882481 0.74575114 1 0.10278 4.4e-05 0.974032 0.0 0.111181 -2.4e-05 1.039764 0.0 0.113753 -2.7e-05 1.038485 0.0 0.098055 0.109248 -2e-05 1.040798 0.0
60
+ H H16 1 0.67463191 0.01698077 0.30360674 1 0.09718 2.9e-05 0.967467 0.0 0.106675 3e-05 1.029149 0.0 0.109731 1.8e-05 1.027701 0.0 0.097004 0.104494 2.6e-05 1.030214 0.0
61
+ H H17 1 0.32536003 0.98301775 0.69638804 1 0.097114 2.9e-05 0.967534 0.0 0.106652 3e-05 1.029174 0.0 0.109712 1.8e-05 1.027721 0.0 0.096993 0.104471 2.6e-05 1.03024 0.0
62
+ H H18 1 0.22974841 0.35817987 0.48180121 1 0.097613 6e-05 0.936134 0.0 0.109045 6.4e-05 0.993148 0.0 0.111968 4.5e-05 0.991424 0.0 0.10386 0.106864 7.5e-05 0.994642 0.0
63
+ H H19 1 0.77025931 0.64181872 0.51820448 1 0.097594 6.2e-05 0.936115 0.0 0.109007 6.4e-05 0.993145 0.0 0.111929 4.5e-05 0.991424 0.0 0.103845 0.106826 7.5e-05 0.994639 0.0
64
+ H H20 1 0.79282821 0.16175666 0.53056826 1 0.091338 -2.9e-05 0.946218 0.0 0.101273 -6.5e-05 1.006106 0.0 0.10444 -4.5e-05 1.004277 0.0 0.099721 0.099039 -8.1e-05 1.007456 0.0
65
+ H H21 1 0.20717505 0.83823784 0.46942320 1 0.091345 -2.8e-05 0.946223 0.0 0.101249 -6.5e-05 1.006143 0.0 0.104415 -4.5e-05 1.004315 0.0 0.099712 0.099013 -8.1e-05 1.007494 0.0
66
+ C C22 1 0.31529841 0.00747483 0.13010386 1 -0.503069 -5.6e-05 3.66259 0.0 -0.519526 -0.00024 3.890472 0.0 -0.531785 -9.5e-05 3.898699 0.0 -0.16982 -0.510629 -0.000482 3.88473 -0.001
67
+ C C23 1 0.68469798 0.99252766 0.86989577 1 -0.503112 -6.4e-05 3.662637 0.0 -0.519429 -0.000242 3.890418 0.0 -0.531685 -9.5e-05 3.898646 0.0 -0.169783 -0.510534 -0.000484 3.884677 -0.001
68
+ C C24 1 0.38562499 0.10393585 0.26428651 1 0.163047 -0.0019 3.738497 -0.002 0.173159 -1.7e-05 3.986709 0.0 0.175572 7.2e-05 4.012039 0.0 -0.006454 0.171441 -0.000156 3.969562 0.0
69
+ C C25 1 0.61436536 0.89605757 0.73571804 1 0.163228 -0.001914 3.738152 -0.002 0.173255 -1.6e-05 3.986461 0.0 0.175671 7.2e-05 4.011784 0.0 -0.006451 0.171536 -0.000156 3.969325 0.0
70
+ C C26 1 0.26215435 0.20274428 0.31549333 1 -0.135041 -0.001246 3.719765 -0.001 -0.158552 -0.000218 3.977866 0.0 -0.162904 -0.000127 4.000831 0.0 -0.10006 -0.155289 -0.000324 3.962053 0.0
71
+ C C27 1 0.73784894 0.79725038 0.68451126 1 -0.135256 -0.001222 3.719668 -0.001 -0.158766 -0.000219 3.977789 0.0 -0.163106 -0.000128 4.000758 0.0 -0.100139 -0.155506 -0.000324 3.961988 0.0
72
+ C C28 1 0.57793330 0.09337897 0.34259072 1 -0.124708 -0.000167 3.73303 0.0 -0.147694 -0.000116 3.990574 0.0 -0.152429 -9.2e-05 4.013885 0.0 -0.096269 -0.144387 -0.000263 3.974833 0.0
73
+ C C29 1 0.42205851 0.90661566 0.65740576 1 -0.124736 -0.000155 3.733094 0.0 -0.147748 -0.000116 3.990656 0.0 -0.152483 -9.2e-05 4.013965 0.0 -0.096264 -0.144436 -0.000263 3.974912 0.0
74
+ C C30 1 0.32718659 0.28243584 0.44297214 1 -0.078189 0.001202 3.735783 0.001 -0.102423 0.000408 3.993094 0.0 -0.103493 0.000303 4.014143 0.0 -0.0869 -0.1016 0.00058 3.978523 0.001
75
+ C C31 1 0.67281249 0.71756144 0.55702975 1 -0.07817 0.001182 3.735729 0.001 -0.102388 0.000408 3.993064 0.0 -0.103452 0.000303 4.014099 0.0 -0.086888 -0.101563 0.00058 3.978494 0.001
76
+ C C32 1 0.64419629 0.17417482 0.46946217 1 -0.082073 -0.000913 3.74748 -0.001 -0.102758 -0.000181 3.998505 0.0 -0.104289 -6.6e-05 4.020517 0.0 -0.086739 -0.101695 -0.000291 3.983602 0.0
77
+ C C33 1 0.35580708 0.82582240 0.53053691 1 -0.082038 -0.000923 3.747404 -0.001 -0.102683 -0.000181 3.998423 0.0 -0.104212 -6.6e-05 4.020438 0.0 -0.08672 -0.101616 -0.000291 3.983515 0.0
78
+ C C34 1 0.51849507 0.26709797 0.52207259 1 0.001193 -0.003431 3.812269 -0.003 0.010575 -0.0004 4.052141 0.0 0.00776 -0.000228 4.076642 0.0 -0.008462 0.012845 -0.000604 4.035397 -0.001
79
+ C C35 1 0.48151227 0.73289003 0.47792421 1 0.001302 -0.003425 3.812277 -0.003 0.01064 -0.0004 4.052117 0.0 0.007824 -0.000227 4.076618 0.0 -0.008411 0.012909 -0.000605 4.035374 -0.001
80
+ C C36 1 0.58547898 0.34137983 0.65830529 1 0.262877 -0.000198 3.788322 0.0 0.249697 0.000252 4.057188 0.0 0.25803 0.000287 4.073335 0.0 0.22115 0.243411 0.000317 4.046958 0.001
81
+ C C37 1 0.41453018 0.65861877 0.34170259 1 0.262737 -0.00019 3.788231 0.0 0.249651 0.000252 4.056971 0.0 0.257985 0.000287 4.073115 0.0 0.221059 0.243366 0.000317 4.046745 0.001
82
+ N N38 1 0.76927703 0.42417435 0.84966077 1 -0.078871 0.063226 3.285701 0.081 -0.058887 0.045637 3.625593 0.062 -0.073485 0.038964 3.646269 0.055 -0.133012 -0.048611 0.049727 3.611142 0.065
83
+ N N39 1 0.23072513 0.57582942 0.15033829 1 -0.078782 0.063211 3.285608 0.081 -0.05885 0.045638 3.625526 0.062 -0.073442 0.038965 3.646196 0.055 -0.132993 -0.048572 0.049728 3.611071 0.065
84
+ N N40 1 0.58974283 0.45322054 0.84552206 1 -0.094403 -0.060437 3.316331 -0.076 -0.075495 -0.044996 3.651034 -0.06 -0.093779 -0.038431 3.675343 -0.054 -0.142392 -0.064108 -0.049066 3.635562 -0.063
85
+ N N41 1 0.41025924 0.54678061 0.15447688 1 -0.0945 -0.060413 3.316414 -0.076 -0.075511 -0.044996 3.651063 -0.06 -0.093799 -0.038432 3.675374 -0.054 -0.1424 -0.064123 -0.049067 3.635588 -0.063
86
+ N N42 1 0.77216536 0.35269616 0.73430860 1 -0.269692 -0.008759 2.898361 -0.01 -0.257213 -0.002014 3.180338 -0.003 -0.263892 -0.001269 3.193157 -0.002 -0.20928 -0.251569 -0.002318 3.170978 -0.003
87
+ N N43 1 0.22784088 0.64730108 0.26569391 1 -0.269678 -0.008767 2.898182 -0.01 -0.257216 -0.002016 3.180138 -0.003 -0.263897 -0.00127 3.192955 -0.002 -0.209261 -0.251578 -0.002319 3.170781 -0.003
88
+ N N44 1 0.47017030 0.40331116 0.72668918 1 -0.286208 0.004886 2.934955 0.006 -0.260513 0.000851 3.206135 0.001 -0.269272 0.00028 3.221977 0.001 -0.205308 -0.254701 0.000919 3.196051 0.001
89
+ N N45 1 0.52983159 0.59668475 0.27330953 1 -0.286161 0.004875 2.934895 0.006 -0.260512 0.000852 3.206034 0.001 -0.269275 0.000282 3.221873 0.001 -0.205295 -0.254704 0.00092 3.195952 0.001
90
+ O O46 1 0.07946780 0.25790922 0.00187798 1 -0.841232 0.059716 2.107019 0.082 -0.800453 0.041784 2.427972 0.06 -0.836589 0.032967 2.407211 0.049 -0.380871 -0.773592 0.047632 2.44081 0.066
91
+ O O47 1 0.92054182 0.74210250 0.99813234 1 -0.841121 0.059714 2.106939 0.082 -0.80033 0.041784 2.427879 0.06 -0.836474 0.032967 2.40713 0.049 -0.38087 -0.773432 0.04763 2.44063 0.066
92
+ O O48 1 0.17589379 0.01410908 0.86662955 1 -0.716119 -0.000615 1.959779 -0.001 -0.644921 -2.7e-05 2.170783 0.0 -0.664731 5.5e-05 2.148913 0.0 -0.377206 -0.631202 -0.000217 2.186198 0.0
93
+ O O49 1 0.82409849 0.98589871 0.13337313 1 -0.716131 -0.000613 1.959962 -0.001 -0.64488 -2.6e-05 2.170878 0.0 -0.664646 5.6e-05 2.148983 0.0 -0.377116 -0.631168 -0.000216 2.186295 0.0
94
+ O O50 1 0.42910878 0.24800380 0.99071592 1 -0.832564 -0.061103 2.085592 -0.082 -0.786342 -0.043742 2.387407 -0.063 -0.826466 -0.034286 2.370722 -0.051 -0.37744 -0.758242 -0.049867 2.398982 -0.069
95
+ O O51 1 0.57089324 0.75199602 0.00928203 1 -0.832479 -0.061098 2.085668 -0.082 -0.786264 -0.043738 2.387526 -0.063 -0.826387 -0.034284 2.37085 -0.051 -0.377433 -0.758163 -0.04986 2.399106 -0.069
96
+ O O52 1 0.19031648 0.59470295 0.83473941 1 -0.825572 -7.7e-05 1.838608 0.0 -0.802645 -0.000157 2.039844 0.0 -0.81761 1.8e-05 2.000615 0.0 -0.579009 -0.790933 -0.000331 2.067423 0.0
97
+ O O53 1 0.80968279 0.40530075 0.16525246 1 -0.825428 -7.5e-05 1.838608 0.0 -0.802484 -0.000158 2.039992 0.0 -0.81745 1.7e-05 2.000816 0.0 -0.578984 -0.790757 -0.000331 2.067476 0.0
qmof_database/relaxed_structures/qmof-40250e9.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH14(C7O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.54055520
5
+ _cell_length_b 9.99712306
6
+ _cell_length_c 9.99711134
7
+ _cell_angle_alpha 70.19517252
8
+ _cell_angle_beta 88.74821668
9
+ _cell_angle_gamma 88.74827971
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH14(C7O4)2
12
+ _chemical_formula_sum 'Ca2 H28 C28 O16'
13
+ _cell_volume 708.79304395
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ca Ca0 1 0.24999905 0.94344991 0.05655049 1 0 1.573138 0 1.03931 0 0 1.437931 0 1.386948 0 0 1.481726 0 1.34199 0 0 0.867651 1.404514 0 1.419506 0
49
+ Ca Ca1 1 0.74999825 0.05655149 0.94344919 1 0 1.57315 0 1.039303 0 0 1.437942 0 1.386942 0 0 1.481742 0 1.341982 0 0 0.867659 1.40452 0 1.419507 0
50
+ H H2 1 0.16555115 0.94232745 0.36490766 1 0 0.43388 0 0.861947 0 0 0.402437 0 0.925642 0 0 0.412708 0 0.910733 0 0 0.301019 0.394877 0 0.936688 0
51
+ H H3 1 0.33444726 0.63509332 0.05767074 1 0 0.433903 0 0.86191 0 0 0.402466 0 0.925596 0 0 0.412736 0 0.910687 0 0 0.301048 0.394902 0 0.936647 0
52
+ H H4 1 0.83444883 0.05767289 0.63509333 1 0 0.433888 0 0.861935 0 0 0.402444 0 0.925634 0 0 0.412715 0 0.910724 0 0 0.301029 0.394885 0 0.936678 0
53
+ H H5 1 0.66555006 0.36490701 0.94232830 1 0 0.433875 0 0.861957 0 0 0.402434 0 0.92565 0 0 0.412704 0 0.910741 0 0 0.301023 0.394871 0 0.936701 0
54
+ H H6 1 0.99731416 0.95093652 0.26989618 1 0 0.425826 0 0.873589 0 0 0.393682 0 0.939608 0 0 0.404373 0 0.923871 0 0 0.30289 0.385996 0 0.950951 0
55
+ H H7 1 0.50268433 0.73010467 0.04906293 1 0 0.42584 0 0.873571 0 0 0.39369 0 0.9396 0 0 0.404382 0 0.923861 0 0 0.302902 0.386005 0 0.950942 0
56
+ H H8 1 0.00268580 0.04906488 0.73010344 1 0 0.4258 0 0.873624 0 0 0.39366 0 0.939637 0 0 0.40435 0 0.9239 0 0 0.302882 0.385973 0 0.950983 0
57
+ H H9 1 0.49731300 0.26989566 0.95093611 1 0 0.425836 0 0.873566 0 0 0.393679 0 0.93961 0 0 0.40437 0 0.923872 0 0 0.302886 0.385992 0 0.950955 0
58
+ H H10 1 0.20637051 0.96207648 0.61306836 1 0 0.385674 0 0.892238 0 0 0.357701 0 0.965554 0 0 0.368617 0 0.954162 0 0 0.308448 0.349997 0 0.973499 0
59
+ H H11 1 0.29362896 0.38692989 0.03792401 1 0 0.385618 0 0.892302 0 0 0.357637 0 0.965631 0 0 0.368553 0 0.954237 0 0 0.308416 0.349932 0 0.973575 0
60
+ H H12 1 0.79363079 0.03792385 0.38693061 1 0 0.385671 0 0.892281 0 0 0.357717 0 0.965556 0 0 0.368633 0 0.954163 0 0 0.308452 0.350018 0 0.973482 0
61
+ H H13 1 0.70636971 0.61306938 0.96207637 1 0 0.38563 0 0.892302 0 0 0.357663 0 0.965605 0 0 0.368578 0 0.954212 0 0 0.308434 0.349958 0 0.973549 0
62
+ H H14 1 0.33627372 0.16803774 0.25896024 1 0 0.120385 0 0.973752 0 0 0.127165 0 1.039918 0 0 0.131423 0 1.037492 0 0 0.109242 0.124199 0 1.041648 0
63
+ H H15 1 0.16372876 0.74103942 0.83196323 1 0 0.120356 0 0.973813 0 0 0.127157 0 1.039951 0 0 0.131424 0 1.037514 0 0 0.109233 0.124173 0 1.041716 0
64
+ H H16 1 0.66372759 0.83196260 0.74104072 1 0 0.120341 0 0.973788 0 0 0.127145 0 1.039928 0 0 0.131402 0 1.037504 0 0 0.109224 0.124161 0 1.04169 0
65
+ H H17 1 0.83627257 0.25895986 0.16803810 1 0 0.120388 0 0.973762 0 0 0.127175 0 1.039917 0 0 0.131435 0 1.037491 0 0 0.109229 0.124193 0 1.04167 0
66
+ H H18 1 0.52432631 0.37956895 0.21552476 1 0 0.087449 0 0.963605 0 0 0.098594 0 1.022091 0 0 0.101628 0 1.019679 0 0 0.10047 0.096299 0 1.024035 0
67
+ H H19 1 0.97567541 0.78447528 0.62043200 1 0 0.087414 0 0.963648 0 0 0.098572 0 1.022123 0 0 0.101608 0 1.019708 0 0 0.100453 0.096275 0 1.024071 0
68
+ H H20 1 0.47567632 0.62043139 0.78447618 1 0 0.087436 0 0.963613 0 0 0.098588 0 1.0221 0 0 0.101622 0 1.019687 0 0 0.100463 0.09629 0 1.024055 0
69
+ H H21 1 0.02432590 0.21552506 0.37956896 1 0 0.087452 0 0.963602 0 0 0.0986 0 1.022088 0 0 0.101636 0 1.019675 0 0 0.100469 0.096304 0 1.024035 0
70
+ H H22 1 0.63843895 0.44255137 0.41798773 1 0 0.090883 0 0.958748 0 0 0.102317 0 1.018488 0 0 0.104325 0 1.019974 0 0 0.098355 0.100558 0 1.018489 0
71
+ H H23 1 0.86156149 0.58201274 0.55744916 1 0 0.090913 0 0.958733 0 0 0.102354 0 1.018462 0 0 0.104363 0 1.019947 0 0 0.098363 0.100595 0 1.018466 0
72
+ H H24 1 0.36156238 0.55744790 0.58201260 1 0 0.090894 0 0.958695 0 0 0.102333 0 1.018429 0 0 0.104341 0 1.019916 0 0 0.098359 0.100576 0 1.018439 0
73
+ H H25 1 0.13843847 0.41798866 0.44255046 1 0 0.090921 0 0.958741 0 0 0.102337 0 1.018496 0 0 0.104345 0 1.019982 0 0 0.098359 0.100579 0 1.018507 0
74
+ H H26 1 0.56443451 0.28921653 0.66683403 1 0 0.096518 0 0.961244 0 0 0.106706 0 1.023677 0 0 0.109988 0 1.020871 0 0 0.11073 0.104176 0 1.02622 0
75
+ H H27 1 0.93556486 0.33316558 0.71078221 1 0 0.096534 0 0.961235 0 0 0.106729 0 1.023654 0 0 0.11001 0 1.020856 0 0 0.110738 0.104203 0 1.0262 0
76
+ H H28 1 0.43556814 0.71078275 0.33316627 1 0 0.096549 0 0.961273 0 0 0.10674 0 1.023698 0 0 0.110023 0 1.020893 0 0 0.110742 0.104211 0 1.026239 0
77
+ H H29 1 0.06443379 0.66683475 0.28921681 1 0 0.096526 0 0.961244 0 0 0.106715 0 1.023673 0 0 0.109997 0 1.020871 0 0 0.110734 0.104186 0 1.026215 0
78
+ C C30 1 0.40698360 0.14467270 0.60313175 1 0 -0.225439 0 3.779877 0 0 -0.208046 0 4.02199 0 0 -0.221721 0 4.044496 0 0 -0.039176 -0.199265 0 4.007243 0
79
+ C C31 1 0.09301550 0.39686768 0.85532480 1 0 -0.225375 0 3.779978 0 0 -0.207981 0 4.022032 0 0 -0.22165 0 4.044535 0 0 -0.039174 -0.199194 0 4.007275 0
80
+ C C32 1 0.59301773 0.85532657 0.39686958 1 0 -0.225402 0 3.779824 0 0 -0.20797 0 4.0219 0 0 -0.221642 0 4.044404 0 0 -0.039153 -0.199179 0 4.007128 0
81
+ C C33 1 0.90698450 0.60313159 0.14467455 1 0 -0.2254 0 3.779944 0 0 -0.208 0 4.022019 0 0 -0.221671 0 4.044522 0 0 -0.039182 -0.199216 0 4.007256 0
82
+ C C34 1 0.34027562 0.11264251 0.48655807 1 0 0.327158 0 3.800033 0 0 0.309403 0 4.062607 0 0 0.322931 0 4.078835 0 0 0.085993 0.30035 0 4.051591 0
83
+ C C35 1 0.15972553 0.51344033 0.88735823 1 0 0.327195 0 3.799979 0 0 0.30943 0 4.06256 0 0 0.322957 0 4.078792 0 0 0.086019 0.300392 0 4.051532 0
84
+ C C36 1 0.65972568 0.88735782 0.51344090 1 0 0.327205 0 3.799936 0 0 0.309398 0 4.062582 0 0 0.322924 0 4.078812 0 0 0.086005 0.300352 0 4.051553 0
85
+ C C37 1 0.84027447 0.48655894 0.11264112 1 0 0.327172 0 3.800022 0 0 0.309384 0 4.062628 0 0 0.322913 0 4.078857 0 0 0.085987 0.300338 0 4.051603 0
86
+ C C38 1 0.38741639 0.19493355 0.34759920 1 0 -0.203857 0 3.725549 0 0 -0.226053 0 3.98808 0 0 -0.233949 0 4.006748 0 0 -0.108533 -0.220274 0 3.974582 0
87
+ C C39 1 0.11258599 0.65240110 0.80506724 1 0 -0.203866 0 3.725509 0 0 -0.226077 0 3.988036 0 0 -0.233982 0 4.006702 0 0 -0.108538 -0.220309 0 3.974593 0
88
+ C C40 1 0.61258492 0.80506679 0.65240176 1 0 -0.203776 0 3.725414 0 0 -0.225975 0 3.987949 0 0 -0.233871 0 4.006619 0 0 -0.108489 -0.220192 0 3.97448 0
89
+ C C41 1 0.88741532 0.34759924 0.19493372 1 0 -0.203876 0 3.72553 0 0 -0.226066 0 3.988058 0 0 -0.233963 0 4.006727 0 0 -0.108529 -0.220283 0 3.974578 0
90
+ C C42 1 0.49269018 0.31325458 0.32429069 1 0 -0.011985 0 3.749483 0 0 -0.028495 0 4.003585 0 0 -0.024267 0 4.021287 0 0 -0.081622 -0.030569 0 3.990874 0
91
+ C C43 1 0.00731039 0.67570992 0.68674711 1 0 -0.011877 0 3.749389 0 0 -0.028399 0 4.003502 0 0 -0.024163 0 4.021188 0 0 -0.081567 -0.030463 0 3.990785 0
92
+ C C44 1 0.50731112 0.68674575 0.67570827 1 0 -0.012057 0 3.749482 0 0 -0.028584 0 4.003621 0 0 -0.024356 0 4.021324 0 0 -0.081684 -0.03066 0 3.990926 0
93
+ C C45 1 0.99268957 0.32429148 0.31325352 1 0 -0.011968 0 3.749502 0 0 -0.028488 0 4.00361 0 0 -0.024257 0 4.021305 0 0 -0.081615 -0.030556 0 3.990895 0
94
+ C C46 1 0.55648733 0.34917100 0.43810342 1 0 -0.104453 0 3.781666 0 0 -0.120816 0 4.036856 0 0 -0.127172 0 4.059659 0 0 -0.1021 -0.116755 0 4.022689 0
95
+ C C47 1 0.94351409 0.56189559 0.65082927 1 0 -0.104531 0 3.781676 0 0 -0.120901 0 4.036868 0 0 -0.127254 0 4.059671 0 0 -0.10212 -0.116836 0 4.022704 0
96
+ C C48 1 0.44351529 0.65083041 0.56189815 1 0 -0.10444 0 3.781613 0 0 -0.120807 0 4.036807 0 0 -0.127161 0 4.059611 0 0 -0.102088 -0.116748 0 4.022656 0
97
+ C C49 1 0.05648591 0.43810368 0.34917108 1 0 -0.104517 0 3.781723 0 0 -0.120863 0 4.036908 0 0 -0.127217 0 4.059711 0 0 -0.10211 -0.116812 0 4.02276 0
98
+ C C50 1 0.51552005 0.26400734 0.57641828 1 0 -0.03781 0 3.746343 0 0 -0.059774 0 3.994056 0 0 -0.055582 0 4.01213 0 0 -0.077819 -0.062827 0 3.982911 0
99
+ C C51 1 0.98448238 0.42358235 0.73599151 1 0 -0.037856 0 3.746498 0 0 -0.059834 0 3.994208 0 0 -0.055649 0 4.012287 0 0 -0.077847 -0.062894 0 3.983073 0
100
+ C C52 1 0.48447994 0.73599193 0.42358107 1 0 -0.037883 0 3.746358 0 0 -0.059859 0 3.99407 0 0 -0.055671 0 4.012146 0 0 -0.077847 -0.062913 0 3.982922 0
101
+ C C53 1 0.01551892 0.57641799 0.26400645 1 0 -0.037816 0 3.746458 0 0 -0.05979 0 3.994157 0 0 -0.055602 0 4.012233 0 0 -0.077822 -0.062844 0 3.983014 0
102
+ C C54 1 0.36171336 0.05405370 0.74988267 1 0 0.67961 0 3.894672 0 0 0.626669 0 4.187852 0 0 0.66239 0 4.179135 0 0 0.221572 0.6025 0 4.192807 0
103
+ C C55 1 0.13829170 0.25011667 0.94594775 1 0 0.679468 0 3.894851 0 0 0.626609 0 4.187912 0 0 0.662332 0 4.179192 0 0 0.221517 0.602438 0 4.192862 0
104
+ C C56 1 0.63828794 0.94594664 0.25011629 1 0 0.679616 0 3.894651 0 0 0.626688 0 4.187807 0 0 0.66241 0 4.179089 0 0 0.22158 0.602517 0 4.192751 0
105
+ C C57 1 0.86170697 0.74988259 0.05405262 1 0 0.679528 0 3.894709 0 0 0.626644 0 4.187812 0 0 0.662366 0 4.179092 0 0 0.22153 0.602478 0 4.192755 0
106
+ O O58 1 0.12339449 0.92078446 0.28180406 1 0 -0.884585 0 1.79821 0 0 -0.830789 0 1.985088 0 0 -0.850996 0 1.952861 0 0 -0.628058 -0.815767 0 2.008591 0
107
+ O O59 1 0.37660170 0.71819728 0.07921335 1 0 -0.884612 0 1.798158 0 0 -0.830813 0 1.98504 0 0 -0.851018 0 1.952812 0 0 -0.628083 -0.815788 0 2.008542 0
108
+ O O60 1 0.87660682 0.07921588 0.71819690 1 0 -0.884573 0 1.79822 0 0 -0.830782 0 1.985102 0 0 -0.850991 0 1.952875 0 0 -0.62806 -0.815759 0 2.008608 0
109
+ O O61 1 0.62339427 0.28180411 0.92078535 1 0 -0.88458 0 1.798189 0 0 -0.830779 0 1.985074 0 0 -0.850984 0 1.952847 0 0 -0.628045 -0.815745 0 2.008578 0
110
+ O O62 1 0.22454267 0.97353840 0.77122395 1 0 -0.685677 0 2.004903 0 0 -0.617893 0 2.225384 0 0 -0.643585 0 2.214638 0 0 -0.310102 -0.599688 0 2.232284 0
111
+ O O63 1 0.27545236 0.22877428 0.02645916 1 0 -0.685642 0 2.005169 0 0 -0.617848 0 2.225597 0 0 -0.643537 0 2.214847 0 0 -0.310076 -0.599649 0 2.232505 0
112
+ O O64 1 0.77545733 0.02646087 0.22877540 1 0 -0.685694 0 2.004945 0 0 -0.617919 0 2.225419 0 0 -0.643611 0 2.214671 0 0 -0.310112 -0.599727 0 2.232331 0
113
+ O O65 1 0.72454633 0.77122392 0.97354058 1 0 -0.685657 0 2.005105 0 0 -0.617874 0 2.22555 0 0 -0.643563 0 2.214801 0 0 -0.310077 -0.599671 0 2.232441 0
114
+ O O66 1 0.45455085 0.05572801 0.85445802 1 0 -0.735629 0 2.020998 0 0 -0.667779 0 2.273952 0 0 -0.697109 0 2.265014 0 0 -0.382968 -0.646888 0 2.279338 0
115
+ O O67 1 0.04544605 0.14553743 0.94426976 1 0 -0.735576 0 2.020902 0 0 -0.667799 0 2.273838 0 0 -0.697131 0 2.264903 0 0 -0.382968 -0.646909 0 2.279228 0
116
+ O O68 1 0.54544783 0.94427126 0.14554235 1 0 -0.735631 0 2.020967 0 0 -0.667794 0 2.273907 0 0 -0.697123 0 2.264969 0 0 -0.382978 -0.646911 0 2.279295 0
117
+ O O69 1 0.95455127 0.85446290 0.05572928 1 0 -0.735623 0 2.020887 0 0 -0.667795 0 2.273782 0 0 -0.697127 0 2.264847 0 0 -0.382962 -0.646907 0 2.279166 0
118
+ O O70 1 0.22871272 0.00164728 0.50689138 1 0 -0.544506 0 2.171299 0 0 -0.483987 0 2.387488 0 0 -0.504866 0 2.379105 0 0 -0.342166 -0.469164 0 2.393606 0
119
+ O O71 1 0.27128664 0.49310958 0.99835355 1 0 -0.544468 0 2.171329 0 0 -0.483948 0 2.387526 0 0 -0.504829 0 2.379147 0 0 -0.342129 -0.469118 0 2.393618 0
120
+ O O72 1 0.77128724 0.99835412 0.49310925 1 0 -0.544534 0 2.171336 0 0 -0.484011 0 2.387552 0 0 -0.504891 0 2.379167 0 0 -0.342176 -0.46919 0 2.393647 0
121
+ O O73 1 0.72871336 0.50688969 0.00164680 1 0 -0.544467 0 2.171385 0 0 -0.483942 0 2.387586 0 0 -0.504821 0 2.379204 0 0 -0.342131 -0.469116 0 2.393687 0
qmof_database/relaxed_structures/qmof-434aece.cif ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH13C16NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.83536250
5
+ _cell_length_b 10.83593584
6
+ _cell_length_c 16.11800000
7
+ _cell_angle_alpha 71.44500859
8
+ _cell_angle_beta 71.44399095
9
+ _cell_angle_gamma 64.92933985
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH13C16NO6
12
+ _chemical_formula_sum 'Zn4 H52 C64 N4 O24'
13
+ _cell_volume 1587.54470646
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.09213510 0.43911436 0.15295508 1 0 1.096174 0 1.781205 0 0 0.926615 0 2.236608 0 0 0.974507 0 2.178087 0 1.311208 0 0.684339 0.892937 0 2.27685 0
50
+ Zn Zn1 1 0.56088630 0.90786483 0.34704429 1 0 1.096231 0 1.781262 0 0 0.926652 0 2.236692 0 0 0.974555 0 2.178166 0 1.311305 0 0.684384 0.892976 0 2.276936 0
51
+ Zn Zn2 1 0.90786423 0.56088657 0.84704498 1 0 1.096201 0 1.781192 0 0 0.92664 0 2.236588 0 0 0.974533 0 2.178067 0 1.31121 0 0.684369 0.892962 0 2.27683 0
52
+ Zn Zn3 1 0.43911438 0.09213506 0.65295509 1 0 1.096241 0 1.781237 0 0 0.926675 0 2.236649 0 0 0.974581 0 2.178127 0 1.311296 0 0.684392 0.892999 0 2.276894 0
53
+ H H4 1 0.16729970 0.32608687 0.39858401 1 0 0.108908 0 0.949707 0 0 0.116043 0 1.015782 0 0 0.120353 0 1.011861 0 0.107807 0 0.106498 0.112861 0 1.018806 0
54
+ H H5 1 0.67391239 0.83270193 0.10141530 1 0 0.108961 0 0.949687 0 0 0.116107 0 1.015736 0 0 0.120416 0 1.011822 0 0.107632 0 0.106524 0.112926 0 1.01876 0
55
+ H H6 1 0.83270098 0.67391301 0.60141537 1 0 0.108893 0 0.949737 0 0 0.116052 0 1.01578 0 0 0.120362 0 1.01186 0 0.107818 0 0.106508 0.11287 0 1.018805 0
56
+ H H7 1 0.32608732 0.16729795 0.89858491 1 0 0.108969 0 0.949668 0 0 0.116114 0 1.015732 0 0 0.120427 0 1.011805 0 0.107639 0 0.106533 0.112932 0 1.018756 0
57
+ H H8 1 0.99277641 0.25750886 0.68035884 1 0 0.093928 0 0.972597 0 0 0.101131 0 1.042969 0 0 0.104633 0 1.039914 0 0.08489 0 0.101012 0.098696 0 1.044955 0
58
+ H H9 1 0.74249205 0.00722313 0.81964056 1 0 0.093916 0 0.972625 0 0 0.101141 0 1.042978 0 0 0.104644 0 1.03992 0 0.085286 0 0.100998 0.098705 0 1.044964 0
59
+ H H10 1 0.00722427 0.74249103 0.31964054 1 0 0.093934 0 0.972593 0 0 0.101138 0 1.042961 0 0 0.10464 0 1.039905 0 0.08488 0 0.101017 0.098704 0 1.044948 0
60
+ H H11 1 0.25750901 0.99277571 0.18035958 1 0 0.093951 0 0.97259 0 0 0.101156 0 1.042963 0 0 0.104659 0 1.039905 0 0.084884 0 0.101005 0.098721 0 1.044949 0
61
+ H H12 1 0.72195610 0.45917142 0.49176513 1 0 0.106374 0 0.941141 0 0 0.116653 0 1.003833 0 0 0.120439 0 1.000596 0 0.100407 0 0.107805 0.113832 0 1.006455 0
62
+ H H13 1 0.54082885 0.27804253 0.00823461 1 0 0.106385 0 0.941102 0 0 0.116691 0 1.003762 0 0 0.120465 0 1.000538 0 0.100451 0 0.107844 0.113875 0 1.006379 0
63
+ H H14 1 0.27804458 0.54082846 0.50823487 1 0 0.10635 0 0.941175 0 0 0.116651 0 1.003837 0 0 0.120431 0 1.000614 0 0.100392 0 0.107815 0.113853 0 1.006434 0
64
+ H H15 1 0.45917086 0.72195736 0.99176498 1 0 0.106381 0 0.941105 0 0 0.116687 0 1.003767 0 0 0.120461 0 1.000542 0 0.100445 0 0.107839 0.113871 0 1.006384 0
65
+ H H16 1 0.59215261 0.58206475 0.61474424 1 0 0.10606 0 0.957122 0 0 0.116931 0 1.018259 0 0 0.120061 0 1.016843 0 0.092793 0 0.103505 0.114696 0 1.019317 0
66
+ H H17 1 0.41793458 0.40784820 0.88525523 1 0 0.106018 0 0.957202 0 0 0.116908 0 1.018328 0 0 0.120038 0 1.016911 0 0.093073 0 0.103495 0.114673 0 1.019386 0
67
+ H H18 1 0.40784770 0.41793618 0.38525500 1 0 0.10601 0 0.95715 0 0 0.116871 0 1.018304 0 0 0.120001 0 1.016889 0 0.092805 0 0.103485 0.114636 0 1.019361 0
68
+ H H19 1 0.58206513 0.59215169 0.11474436 1 0 0.105982 0 0.957197 0 0 0.116842 0 1.018361 0 0 0.119971 0 1.016948 0 0.093073 0 0.103461 0.114607 0 1.01942 0
69
+ H H20 1 0.39908698 0.60091309 0.74999974 1 0 0.099787 0 0.934226 0 0 0.1142 0 0.984428 0 0 0.117234 0 0.982731 0 0.086582 0 0.105219 0.111955 0 0.985781 0
70
+ H H21 1 0.60091408 0.39908575 0.24999979 1 0 0.099813 0 0.934213 0 0 0.114238 0 0.984405 0 0 0.11726 0 0.982722 0 0.086569 0 0.105229 0.111991 0 0.985759 0
71
+ H H22 1 0.82483118 0.17516872 0.74999977 1 0 0.091946 0 0.968436 0 0 0.103493 0 1.030978 0 0 0.106318 0 1.030004 0 0.04688 0 0.099271 0.101611 0 1.031496 0
72
+ H H23 1 0.17516950 0.82483116 0.24999961 1 0 0.091939 0 0.968438 0 0 0.103485 0 1.030979 0 0 0.106311 0 1.030004 0 0.046886 0 0.099272 0.101604 0 1.031496 0
73
+ H H24 1 0.92715278 0.70318828 0.21309610 1 0 0.094064 0 0.943088 0 0 0.09867 0 1.012051 0 0 0.101831 0 1.008852 0 0.138795 0 0.122864 0.096294 0 1.014347 0
74
+ H H25 1 0.29681106 0.07284765 0.28690345 1 0 0.094033 0 0.94311 0 0 0.098613 0 1.01211 0 0 0.101774 0 1.008909 0 0.138803 0 0.122848 0.096236 0 1.014409 0
75
+ H H26 1 0.07284731 0.29681057 0.78690363 1 0 0.094074 0 0.943068 0 0 0.098667 0 1.012047 0 0 0.101828 0 1.008847 0 0.138798 0 0.122868 0.096292 0 1.014343 0
76
+ H H27 1 0.70318828 0.92715327 0.71309600 1 0 0.094052 0 0.943098 0 0 0.098631 0 1.012095 0 0 0.101792 0 1.008894 0 0.138808 0 0.122851 0.096254 0 1.014393 0
77
+ H H28 1 0.88547820 0.95255729 0.15361525 1 0 0.114424 0 0.942156 0 0 0.127514 0 0.994789 0 0 0.130767 0 0.993602 0 0.111877 0 0.115877 0.12521 0 0.995752 0
78
+ H H29 1 0.04744284 0.11452196 0.34638543 1 0 0.114517 0 0.942098 0 0 0.12758 0 0.994755 0 0 0.130832 0 0.993573 0 0.111936 0 0.115892 0.125281 0 0.995712 0
79
+ H H30 1 0.11452151 0.04744259 0.84638558 1 0 0.114432 0 0.94216 0 0 0.127524 0 0.994787 0 0 0.130775 0 0.993604 0 0.111884 0 0.11588 0.12522 0 0.995749 0
80
+ H H31 1 0.95255784 0.88547792 0.65361457 1 0 0.114516 0 0.942079 0 0 0.127578 0 0.994741 0 0 0.13083 0 0.993558 0 0.111933 0 0.115889 0.125279 0 0.995697 0
81
+ H H32 1 0.14695958 0.84785528 0.89989237 1 0 0.113262 0 0.941292 0 0 0.127268 0 0.99202 0 0 0.130494 0 0.990928 0 0.075563 0 0.116441 0.124981 0 0.992961 0
82
+ H H33 1 0.15214428 0.85304058 0.60010720 1 0 0.11325 0 0.941294 0 0 0.127274 0 0.992003 0 0 0.1305 0 0.990911 0 0.07571 0 0.116451 0.124986 0 0.992946 0
83
+ H H34 1 0.85304013 0.15214460 0.10010784 1 0 0.113255 0 0.941291 0 0 0.127263 0 0.992017 0 0 0.130489 0 0.990926 0 0.075559 0 0.11644 0.124976 0 0.992958 0
84
+ H H35 1 0.84785543 0.14695930 0.39989239 1 0 0.113226 0 0.941312 0 0 0.127235 0 0.992043 0 0 0.13046 0 0.990953 0 0.075703 0 0.116451 0.124947 0 0.992986 0
85
+ H H36 1 0.17912292 0.60146792 0.97176216 1 0 0.095711 0 0.93576 0 0 0.104878 0 0.996873 0 0 0.107638 0 0.993957 0 0.14344 0 0.12499 0.102807 0 0.999054 0
86
+ H H37 1 0.39853283 0.82087753 0.52823770 1 0 0.095671 0 0.935828 0 0 0.104826 0 0.996952 0 0 0.107582 0 0.994033 0 0.143403 0 0.124979 0.102756 0 0.999131 0
87
+ H H38 1 0.82087679 0.39853197 0.02823743 1 0 0.095696 0 0.935825 0 0 0.104866 0 0.996936 0 0 0.107622 0 0.994019 0 0.143445 0 0.124977 0.102795 0 0.999116 0
88
+ H H39 1 0.60146650 0.17912340 0.47176236 1 0 0.095657 0 0.935814 0 0 0.104804 0 0.996944 0 0 0.10756 0 0.994026 0 0.143586 0 0.124961 0.102734 0 0.999124 0
89
+ H H40 1 0.38586198 0.33904283 0.15031620 1 0 0.429349 0 0.873687 0 0 0.395679 0 0.941318 0 0 0.406319 0 0.925839 0 0.635321 0 0.286302 0.38811 0 0.952315 0
90
+ H H41 1 0.66095781 0.61413812 0.34968314 1 0 0.429363 0 0.873681 0 0 0.39569 0 0.941318 0 0 0.40633 0 0.92584 0 0.635316 0 0.286272 0.388122 0 0.952314 0
91
+ H H42 1 0.61413870 0.66095706 0.84968318 1 0 0.42933 0 0.873724 0 0 0.395659 0 0.941355 0 0 0.4063 0 0.925876 0 0.635325 0 0.28629 0.38809 0 0.952352 0
92
+ H H43 1 0.33904153 0.38586281 0.65031631 1 0 0.429375 0 0.873664 0 0 0.395705 0 0.941296 0 0 0.406345 0 0.925818 0 0.635318 0 0.286272 0.388136 0 0.952293 0
93
+ H H44 1 0.84306637 0.54663429 0.10277690 1 0 0.430363 0 0.867361 0 0 0.39919 0 0.932427 0 0 0.409651 0 0.917127 0 0.649461 0 0.289869 0.391812 0 0.943191 0
94
+ H H45 1 0.45336435 0.15693465 0.39722392 1 0 0.430337 0 0.867397 0 0 0.399148 0 0.932467 0 0 0.409603 0 0.917179 0 0.64945 0 0.289851 0.39177 0 0.943229 0
95
+ H H46 1 0.15693431 0.45336560 0.89722310 1 0 0.430353 0 0.867376 0 0 0.399175 0 0.932451 0 0 0.409635 0 0.917151 0 0.64946 0 0.289863 0.391797 0 0.943214 0
96
+ H H47 1 0.54663634 0.84306524 0.60277609 1 0 0.430351 0 0.867376 0 0 0.399182 0 0.932437 0 0 0.40964 0 0.91714 0 0.649443 0 0.289862 0.391804 0 0.9432 0
97
+ H H48 1 0.83341522 0.48711178 0.20960414 1 0 0.410447 0 0.898195 0 0 0.377744 0 0.96507 0 0 0.389247 0 0.948332 0 0.636873 0 0.281862 0.369678 0 0.976739 0
98
+ H H49 1 0.51288806 0.16658461 0.29039668 1 0 0.410459 0 0.898174 0 0 0.377759 0 0.965048 0 0 0.389263 0 0.948309 0 0.636876 0 0.281868 0.369693 0 0.976718 0
99
+ H H50 1 0.16658546 0.51288811 0.79039586 1 0 0.410444 0 0.8982 0 0 0.377739 0 0.965077 0 0 0.389243 0 0.948338 0 0.636878 0 0.281859 0.369674 0 0.976746 0
100
+ H H51 1 0.48711165 0.83341528 0.70960354 1 0 0.410457 0 0.898169 0 0 0.377755 0 0.965045 0 0 0.38926 0 0.948304 0 0.636878 0 0.28186 0.369689 0 0.976714 0
101
+ H H52 1 0.31751416 0.48718478 0.17279713 1 0 0.409183 0 0.85747 0 0 0.386255 0 0.925982 0 0 0.392861 0 0.919096 0 0.584147 0 0.301103 0.381619 0 0.930419 0
102
+ H H53 1 0.51281555 0.68248461 0.32720257 1 0 0.409125 0 0.857572 0 0 0.386193 0 0.926097 0 0 0.392799 0 0.919195 0 0.584125 0 0.301072 0.381558 0 0.930532 0
103
+ H H54 1 0.68248517 0.51281615 0.82720294 1 0 0.409084 0 0.857464 0 0 0.386152 0 0.926 0 0 0.392756 0 0.919218 0 0.584152 0 0.301052 0.381516 0 0.930436 0
104
+ H H55 1 0.48718453 0.31751423 0.67279779 1 0 0.409145 0 0.857561 0 0 0.386217 0 0.926075 0 0 0.392822 0 0.919162 0 0.584123 0 0.301089 0.381581 0 0.930512 0
105
+ C C56 1 0.93055648 0.44481485 0.34025796 1 0 0.662215 0 3.889763 0 0 0.608683 0 4.183781 0 0 0.643204 0 4.176459 0 1.560593 0 0.215535 0.585339 0 4.187758 0
106
+ C C57 1 0.55518394 0.06944467 0.15974342 1 0 0.662186 0 3.889661 0 0 0.608621 0 4.183771 0 0 0.64314 0 4.176456 0 1.560545 0 0.215538 0.585269 0 4.187756 0
107
+ C C58 1 0.06944420 0.55518503 0.65974142 1 0 0.662114 0 3.889839 0 0 0.608581 0 4.183846 0 0 0.643103 0 4.176525 0 1.560582 0 0.215491 0.585238 0 4.18782 0
108
+ C C59 1 0.44481540 0.93055626 0.84025665 1 0 0.662202 0 3.889694 0 0 0.608643 0 4.183794 0 0 0.643163 0 4.176479 0 1.560548 0 0.215549 0.585292 0 4.187779 0
109
+ C C60 1 0.94299035 0.39703749 0.43617432 1 0 -0.079954 0 3.777202 0 0 -0.055827 0 4.019725 0 0 -0.06634 0 4.04453 0 -0.007406 0 -0.022081 -0.048968 0 4.003497 0
110
+ C C61 1 0.60296361 0.05700912 0.06382506 1 0 -0.079876 0 3.777055 0 0 -0.055836 0 4.01974 0 0 -0.066348 0 4.044543 0 -0.008043 0 -0.022117 -0.048974 0 4.003513 0
111
+ C C62 1 0.05701033 0.60296239 0.56382569 1 0 -0.079903 0 3.777156 0 0 -0.05577 0 4.019677 0 0 -0.066284 0 4.04448 0 -0.007506 0 -0.022093 -0.048913 0 4.003455 0
112
+ C C63 1 0.39703610 0.94299076 0.93617515 1 0 -0.079895 0 3.777062 0 0 -0.055847 0 4.019741 0 0 -0.06636 0 4.044545 0 -0.007874 0 -0.022123 -0.048986 0 4.003515 0
113
+ C C64 1 0.07705234 0.33403795 0.45393953 1 0 -0.061574 0 3.710968 0 0 -0.100303 0 3.962386 0 0 -0.097014 0 3.981968 0 -0.058572 0 -0.076241 -0.102605 0 3.950076 0
114
+ C C65 1 0.66596063 0.92294934 0.04606116 1 0 -0.061603 0 3.710752 0 0 -0.100304 0 3.962181 0 0 -0.097018 0 3.981763 0 -0.057737 0 -0.0762 -0.102606 0 3.949867 0
115
+ C C66 1 0.92294834 0.66596194 0.54606047 1 0 -0.061531 0 3.710952 0 0 -0.100274 0 3.962355 0 0 -0.096985 0 3.981936 0 -0.058553 0 -0.076226 -0.102576 0 3.950045 0
116
+ C C67 1 0.33403811 0.07705054 0.95393926 1 0 -0.061582 0 3.710747 0 0 -0.100294 0 3.962175 0 0 -0.097007 0 3.981761 0 -0.057857 0 -0.07621 -0.102595 0 3.949864 0
117
+ C C68 1 0.09449622 0.28177507 0.54191579 1 0 -0.072175 0 3.794638 0 0 -0.046226 0 4.030466 0 0 -0.056515 0 4.054952 0 -0.009749 0 -0.022263 -0.039747 0 4.01468 0
118
+ C C69 1 0.71822496 0.90550370 0.95808311 1 0 -0.072222 0 3.794223 0 0 -0.046273 0 4.030035 0 0 -0.056561 0 4.054523 0 -0.009844 0 -0.022255 -0.039792 0 4.014248 0
119
+ C C70 1 0.90550446 0.71822482 0.45808360 1 0 -0.072254 0 3.79461 0 0 -0.046308 0 4.030456 0 0 -0.056596 0 4.054942 0 -0.009815 0 -0.022275 -0.039827 0 4.01467 0
120
+ C C71 1 0.28177610 0.09449514 0.04191704 1 0 -0.072274 0 3.794292 0 0 -0.046324 0 4.030095 0 0 -0.056612 0 4.054582 0 -0.009901 0 -0.022285 -0.039845 0 4.014309 0
121
+ C C72 1 0.97697177 0.29552050 0.61203007 1 0 -0.085343 0 3.679015 0 0 -0.121133 0 3.927408 0 0 -0.118661 0 3.944988 0 -0.106045 0 -0.077444 -0.122298 0 3.915438 0
122
+ C C73 1 0.70447964 0.02302829 0.88797063 1 0 -0.085312 0 3.678784 0 0 -0.121136 0 3.927169 0 0 -0.118664 0 3.944753 0 -0.106348 0 -0.077422 -0.122299 0 3.9152 0
123
+ C C74 1 0.02302891 0.70447939 0.38796931 1 0 -0.085349 0 3.678989 0 0 -0.121132 0 3.927377 0 0 -0.118659 0 3.944957 0 -0.106052 0 -0.077464 -0.122299 0 3.915409 0
124
+ C C75 1 0.29552141 0.97697055 0.11202952 1 0 -0.085315 0 3.678805 0 0 -0.121124 0 3.927192 0 0 -0.118653 0 3.944775 0 -0.105957 0 -0.077409 -0.122287 0 3.915222 0
125
+ C C76 1 0.84174683 0.36116275 0.59578499 1 0 0.043019 0 3.781921 0 0 0.062304 0 4.016695 0 0 0.059257 0 4.041111 0 0.090752 0 -0.00888 0.064158 0 4.0006 0
126
+ C C77 1 0.63883740 0.15825287 0.90421454 1 0 0.042927 0 3.781705 0 0 0.062254 0 4.016433 0 0 0.059205 0 4.040849 0 0.090613 0 -0.008921 0.064102 0 4.000349 0
127
+ C C78 1 0.15825386 0.63883713 0.40421501 1 0 0.043017 0 3.781861 0 0 0.062293 0 4.016656 0 0 0.059247 0 4.04107 0 0.090763 0 -0.008888 0.064144 0 4.000569 0
128
+ C C79 1 0.36116231 0.84174701 0.09578505 1 0 0.04295 0 3.781742 0 0 0.062274 0 4.016462 0 0 0.059226 0 4.040878 0 0.090613 0 -0.008921 0.064125 0 4.000376 0
129
+ C C80 1 0.82567814 0.41075163 0.50675268 1 0 -0.08567 0 3.667351 0 0 -0.121803 0 3.917946 0 0 -0.119792 0 3.936585 0 -0.066222 0 -0.074163 -0.123277 0 3.906393 0
130
+ C C81 1 0.58924809 0.17432084 0.99324896 1 0 -0.085666 0 3.667245 0 0 -0.121799 0 3.917874 0 0 -0.119775 0 3.936514 0 -0.066218 0 -0.074185 -0.123275 0 3.906321 0
131
+ C C82 1 0.17432254 0.58924825 0.49324794 1 0 -0.085674 0 3.667312 0 0 -0.121822 0 3.917907 0 0 -0.119808 0 3.936555 0 -0.066158 0 -0.074161 -0.123313 0 3.906346 0
132
+ C C83 1 0.41075162 0.82567904 0.00675063 1 0 -0.085687 0 3.667269 0 0 -0.121824 0 3.917902 0 0 -0.1198 0 3.936542 0 -0.06625 0 -0.074198 -0.1233 0 3.906349 0
133
+ C C84 1 0.72185916 0.37607206 0.67297147 1 0 0.056258 0 3.814196 0 0 0.072408 0 4.042631 0 0 0.073369 0 4.067282 0 -0.029701 0 -0.011238 0.071761 0 4.026005 0
134
+ C C85 1 0.62392729 0.27813952 0.82702908 1 0 0.056244 0 3.814111 0 0 0.072392 0 4.04253 0 0 0.073356 0 4.067177 0 -0.029636 0 -0.011272 0.071746 0 4.025904 0
135
+ C C86 1 0.27814055 0.62392783 0.32702875 1 0 0.05626 0 3.814177 0 0 0.072411 0 4.042613 0 0 0.073373 0 4.067264 0 -0.029704 0 -0.011235 0.071764 0 4.025987 0
136
+ C C87 1 0.37607280 0.72185933 0.17297065 1 0 0.056243 0 3.814108 0 0 0.072405 0 4.042509 0 0 0.073368 0 4.067155 0 -0.029628 0 -0.011256 0.071758 0 4.025883 0
137
+ C C88 1 0.60034243 0.49630599 0.67342396 1 0 -0.131498 0 3.732528 0 0 -0.150584 0 3.976484 0 0 -0.153549 0 3.995985 0 -0.089795 0 -0.092541 -0.148439 0 3.963194 0
138
+ C C89 1 0.50369443 0.39965726 0.82657552 1 0 -0.131434 0 3.732481 0 0 -0.150548 0 3.976443 0 0 -0.153512 0 3.995943 0 -0.090225 0 -0.092531 -0.148404 0 3.963153 0
139
+ C C90 1 0.39965788 0.50369494 0.32657590 1 0 -0.131427 0 3.732513 0 0 -0.150507 0 3.976488 0 0 -0.15347 0 3.995983 0 -0.089804 0 -0.092513 -0.148363 0 3.963197 0
140
+ C C91 1 0.49630602 0.60034054 0.17342498 1 0 -0.131417 0 3.732551 0 0 -0.150512 0 3.976529 0 0 -0.153475 0 3.996022 0 -0.090209 0 -0.09251 -0.148368 0 3.963237 0
141
+ C C92 1 0.49277161 0.50722724 0.75000124 1 0 -0.065886 0 3.796665 0 0 -0.077655 0 4.046878 0 0 -0.077978 0 4.066533 0 -0.019572 0 -0.091366 -0.077333 0 4.033396 0
142
+ C C93 1 0.50722944 0.49277160 0.24999953 1 0 -0.065917 0 3.796732 0 0 -0.077702 0 4.046942 0 0 -0.078015 0 4.066596 0 -0.019597 0 -0.091369 -0.077378 0 4.033461 0
143
+ C C94 1 0.73110664 0.26889525 0.74999873 1 0 -0.177644 0 3.737014 0 0 -0.201496 0 3.977181 0 0 -0.206125 0 3.998918 0 -0.088967 0 -0.095713 -0.198294 0 3.962309 0
144
+ C C95 1 0.26889404 0.73110464 0.25000065 1 0 -0.177645 0 3.736993 0 0 -0.201499 0 3.977161 0 0 -0.206129 0 3.998899 0 -0.088962 0 -0.095728 -0.198298 0 3.962289 0
145
+ C C96 1 0.23701340 0.21510556 0.56188015 1 0 0.647953 0 3.908422 0 0 0.598977 0 4.195707 0 0 0.633087 0 4.190178 0 1.596689 0 0.204772 0.575875 0 4.198805 0
146
+ C C97 1 0.78489474 0.76298507 0.93812086 1 0 0.648008 0 3.908267 0 0 0.59907 0 4.195488 0 0 0.633181 0 4.189956 0 1.596353 0 0.204769 0.575967 0 4.198588 0
147
+ C C98 1 0.76298631 0.78489433 0.43811944 1 0 0.648147 0 3.90835 0 0 0.599154 0 4.195651 0 0 0.633264 0 4.190118 0 1.596782 0 0.204837 0.576051 0 4.198751 0
148
+ C C99 1 0.21510534 0.23701377 0.06188011 1 0 0.648053 0 3.908344 0 0 0.599131 0 4.195554 0 0 0.633244 0 4.190023 0 1.596606 0 0.204798 0.576028 0 4.198653 0
149
+ C C100 1 0.97507036 0.73989525 0.14412176 1 0 0.133415 0 3.686455 0 0 0.101208 0 3.939359 0 0 0.108383 0 3.957096 0 0.516909 0 0.054129 0.096794 0 3.927235 0
150
+ C C101 1 0.26010768 0.02492950 0.35587777 1 0 0.133493 0 3.686596 0 0 0.101305 0 3.939492 0 0 0.108494 0 3.957239 0 0.517288 0 0.054203 0.09689 0 3.92737 0
151
+ C C102 1 0.02492935 0.26010464 0.85587845 1 0 0.13344 0 3.68645 0 0 0.101246 0 3.939358 0 0 0.108422 0 3.957097 0 0.516914 0 0.054142 0.096832 0 3.927235 0
152
+ C C103 1 0.73989263 0.97507143 0.64412209 1 0 0.133512 0 3.686607 0 0 0.101321 0 3.939501 0 0 0.108509 0 3.957248 0 0.5173 0 0.054218 0.096905 0 3.927379 0
153
+ C C104 1 0.95202605 0.88047304 0.10958189 1 0 -0.140682 0 3.6852 0 0 -0.162241 0 3.936318 0 0 -0.170015 0 3.957694 0 -0.049098 0 -0.072335 -0.157551 0 3.92238 0
154
+ C C105 1 0.11952436 0.04797447 0.39041930 1 0 -0.140867 0 3.685269 0 0 -0.162375 0 3.936403 0 0 -0.17015 0 3.957775 0 -0.049144 0 -0.072384 -0.157687 0 3.922464 0
155
+ C C106 1 0.04797366 0.11952684 0.89041832 1 0 -0.140713 0 3.685213 0 0 -0.16227 0 3.936326 0 0 -0.170045 0 3.957701 0 -0.049098 0 -0.072344 -0.15758 0 3.922388 0
156
+ C C107 1 0.88047536 0.95202541 0.60958091 1 0 -0.140837 0 3.685225 0 0 -0.16237 0 3.936335 0 0 -0.170146 0 3.957708 0 -0.049146 0 -0.072348 -0.157681 0 3.922396 0
157
+ C C108 1 0.01231027 0.92539077 0.01993252 1 0 0.098335 0 3.742956 0 0 0.109014 0 3.976363 0 0 0.112891 0 3.998837 0 -0.039573 0 0.019041 0.106476 0 3.962018 0
158
+ C C109 1 0.07460880 0.98768949 0.48006712 1 0 0.098368 0 3.743111 0 0 0.108976 0 3.9766 0 0 0.112851 0 3.999076 0 -0.039591 0 0.019032 0.106439 0 3.962256 0
159
+ C C110 1 0.98769041 0.07460911 0.98006748 1 0 0.098318 0 3.742883 0 0 0.108998 0 3.97629 0 0 0.112874 0 3.998764 0 -0.072856 0 0.019027 0.10646 0 3.961946 0
160
+ C C111 1 0.92539128 0.01230936 0.51993261 1 0 0.098356 0 3.743061 0 0 0.109071 0 3.976464 0 0 0.112948 0 3.998937 0 -0.07289 0 0.01899 0.106532 0 3.96212 0
161
+ C C112 1 0.09581108 0.82251280 0.96966670 1 0 -0.140577 0 3.677392 0 0 -0.16157 0 3.924931 0 0 -0.169328 0 3.94616 0 0.027128 0 -0.070373 -0.156598 0 3.911185 0
162
+ C C113 1 0.17748531 0.90418860 0.53033390 1 0 -0.140537 0 3.677318 0 0 -0.161541 0 3.924891 0 0 -0.169296 0 3.946112 0 0.027011 0 -0.070385 -0.156571 0 3.911147 0
163
+ C C114 1 0.90418825 0.17748813 0.03033337 1 0 -0.140551 0 3.677348 0 0 -0.16155 0 3.924891 0 0 -0.169306 0 3.946117 0 0.027133 0 -0.070365 -0.156578 0 3.911145 0
164
+ C C115 1 0.82251441 0.09581128 0.46966569 1 0 -0.140516 0 3.6773 0 0 -0.161545 0 3.924852 0 0 -0.169299 0 3.946072 0 0.027022 0 -0.070383 -0.156573 0 3.911108 0
165
+ C C116 1 0.11548939 0.68356714 0.00901539 1 0 0.158545 0 3.669069 0 0 0.1259 0 3.917314 0 0 0.133603 0 3.934568 0 0.500422 0 0.062636 0.121003 0 3.905625 0
166
+ C C117 1 0.31643485 0.88451115 0.49098357 1 0 0.158536 0 3.669221 0 0 0.125922 0 3.917447 0 0 0.133645 0 3.934705 0 0.500378 0 0.062656 0.121023 0 3.90576 0
167
+ C C118 1 0.88451032 0.31643274 0.99098420 1 0 0.158483 0 3.669247 0 0 0.125842 0 3.917495 0 0 0.133552 0 3.934745 0 0.500321 0 0.062585 0.120945 0 3.905806 0
168
+ C C119 1 0.68356449 0.11548977 0.50901649 1 0 0.158584 0 3.669183 0 0 0.125985 0 3.917396 0 0 0.133707 0 3.934654 0 0.500181 0 0.06268 0.121086 0 3.905709 0
169
+ N N120 1 0.05579758 0.64305254 0.09473428 1 0 -0.332341 0 3.334884 0 0 -0.24521 0 3.602607 0 0 -0.265297 0 3.61845 0 -1.264309 0 -0.32964 -0.231759 0 3.591597 0
170
+ N N121 1 0.35694942 0.94420157 0.40526560 1 0 -0.332293 0 3.33512 0 0 -0.245178 0 3.602867 0 0 -0.265309 0 3.618747 0 -1.26457 0 -0.329656 -0.231725 0 3.591857 0
171
+ N N122 1 0.94420213 0.35694735 0.90526531 1 0 -0.33228 0 3.334966 0 0 -0.245164 0 3.602692 0 0 -0.265256 0 3.618539 0 -1.264229 0 -0.329582 -0.231714 0 3.591683 0
172
+ N N123 1 0.64305126 0.05579831 0.59473440 1 0 -0.332364 0 3.335135 0 0 -0.245242 0 3.602861 0 0 -0.265371 0 3.618741 0 -1.264595 0 -0.329677 -0.23179 0 3.591853 0
173
+ O O124 1 0.04586995 0.43567383 0.28328160 1 0 -0.647896 0 2.084347 0 0 -0.577243 0 2.355059 0 0 -0.605323 0 2.340336 0 -1.190905 0 -0.323994 -0.557567 0 2.364664 0
174
+ O O125 1 0.56432640 0.95413416 0.21671635 1 0 -0.647958 0 2.084209 0 0 -0.577267 0 2.354915 0 0 -0.605347 0 2.340194 0 -1.191011 0 -0.324055 -0.55759 0 2.364521 0
175
+ O O126 1 0.95412938 0.56432710 0.71671784 1 0 -0.647829 0 2.084379 0 0 -0.577181 0 2.355092 0 0 -0.605264 0 2.34037 0 -1.190891 0 -0.323948 -0.557506 0 2.364694 0
176
+ O O127 1 0.43567197 0.04586677 0.78328392 1 0 -0.647941 0 2.084242 0 0 -0.577265 0 2.354953 0 0 -0.605348 0 2.340235 0 -1.191004 0 -0.324042 -0.557588 0 2.364559 0
177
+ O O128 1 0.81261583 0.48694700 0.32029577 1 0 -0.648286 0 1.998609 0 0 -0.582873 0 2.211956 0 0 -0.607927 0 2.200241 0 -1.193039 0 -0.315381 -0.565268 0 2.219441 0
178
+ O O129 1 0.51305458 0.18738004 0.17970428 1 0 -0.648247 0 1.998606 0 0 -0.582829 0 2.211969 0 0 -0.607884 0 2.200256 0 -1.19303 0 -0.315337 -0.565222 0 2.219457 0
179
+ O O130 1 0.18738388 0.51305289 0.67970444 1 0 -0.648285 0 1.998621 0 0 -0.582873 0 2.211963 0 0 -0.607929 0 2.200247 0 -1.193046 0 -0.315399 -0.565271 0 2.21945 0
180
+ O O131 1 0.48694610 0.81261984 0.82029573 1 0 -0.648287 0 1.998615 0 0 -0.58286 0 2.211974 0 0 -0.607916 0 2.200258 0 -1.193024 0 -0.315356 -0.565254 0 2.219461 0
181
+ O O132 1 0.24111375 0.17503940 0.64580654 1 0 -0.63667 0 2.020504 0 0 -0.562643 0 2.274753 0 0 -0.592571 0 2.262117 0 -1.163092 0 -0.328729 -0.541683 0 2.282757 0
182
+ O O133 1 0.82496077 0.75888543 0.85419434 1 0 -0.636654 0 2.020467 0 0 -0.56265 0 2.274694 0 0 -0.592578 0 2.262059 0 -1.163086 0 -0.328722 -0.54169 0 2.282695 0
183
+ O O134 1 0.75888596 0.82496048 0.35419367 1 0 -0.636753 0 2.020576 0 0 -0.562718 0 2.274834 0 0 -0.592646 0 2.262195 0 -1.163104 0 -0.328769 -0.54176 0 2.28284 0
184
+ O O135 1 0.17504029 0.24111341 0.14580642 1 0 -0.636652 0 2.020481 0 0 -0.562675 0 2.274717 0 0 -0.592606 0 2.262084 0 -1.163115 0 -0.328717 -0.541716 0 2.282719 0
185
+ O O136 1 0.34530312 0.20116615 0.50006824 1 0 -0.645513 0 1.952358 0 0 -0.589037 0 2.182564 0 0 -0.614394 0 2.172478 0 -1.215716 0 -0.317015 -0.5713 0 2.188976 0
186
+ O O137 1 0.79883359 0.65469861 0.99993095 1 0 -0.645515 0 1.952211 0 0 -0.589075 0 2.182463 0 0 -0.614434 0 2.172374 0 -1.215338 0 -0.317004 -0.571337 0 2.188876 0
187
+ O O138 1 0.65469682 0.79883582 0.49993148 1 0 -0.645582 0 1.952314 0 0 -0.58911 0 2.182566 0 0 -0.614469 0 2.172478 0 -1.215713 0 -0.317023 -0.571373 0 2.188978 0
188
+ O O139 1 0.20116455 0.34530023 0.00006982 1 0 -0.645544 0 1.952237 0 0 -0.589091 0 2.18248 0 0 -0.614452 0 2.172394 0 -1.215523 0 -0.317019 -0.571353 0 2.188891 0
189
+ O O140 1 0.31064829 0.43202472 0.13822367 1 0 -0.829655 0 1.853645 0 0 -0.777319 0 2.048514 0 0 -0.796341 0 2.021071 0 -1.207244 0 -0.579316 -0.763727 0 2.067242 0
190
+ O O141 1 0.56797556 0.68935211 0.36177631 1 0 -0.829603 0 1.853622 0 0 -0.777275 0 2.048492 0 0 -0.796298 0 2.021042 0 -1.207239 0 -0.579273 -0.763683 0 2.067217 0
191
+ O O142 1 0.68935105 0.56797621 0.86177578 1 0 -0.829525 0 1.85363 0 0 -0.77718 0 2.048483 0 0 -0.7962 0 2.021141 0 -1.207242 0 -0.57925 -0.763587 0 2.067209 0
192
+ O O143 1 0.43202512 0.31064777 0.63822369 1 0 -0.829638 0 1.853614 0 0 -0.777321 0 2.04849 0 0 -0.796342 0 2.021023 0 -1.207238 0 -0.57929 -0.763729 0 2.067218 0
193
+ O O144 1 0.88067546 0.46447666 0.14918342 1 0 -0.844302 0 1.858382 0 0 -0.788345 0 2.045417 0 0 -0.80927 0 2.010766 0 -1.270365 0 -0.585667 -0.773144 0 2.069331 0
194
+ O O145 1 0.53552469 0.11932452 0.35081518 1 0 -0.844312 0 1.858399 0 0 -0.788296 0 2.045414 0 0 -0.809215 0 2.010763 0 -1.270357 0 -0.585655 -0.773092 0 2.069329 0
195
+ O O146 1 0.11932522 0.53552322 0.85081659 1 0 -0.844301 0 1.858397 0 0 -0.788347 0 2.045449 0 0 -0.809272 0 2.010797 0 -1.270362 0 -0.585664 -0.773145 0 2.069362 0
196
+ O O147 1 0.46447599 0.88067536 0.64918420 1 0 -0.844305 0 1.858327 0 0 -0.788342 0 2.045319 0 0 -0.809267 0 2.010667 0 -1.270353 0 -0.58566 -0.773141 0 2.069232 0
qmof_database/relaxed_structures/qmof-43ea48b.cif ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C15NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.00720219
5
+ _cell_length_b 13.97627329
6
+ _cell_length_c 15.35502965
7
+ _cell_angle_alpha 89.56625348
8
+ _cell_angle_beta 90.85875937
9
+ _cell_angle_gamma 79.57006651
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C15NO4
12
+ _chemical_formula_sum 'Zn2 H22 C30 N2 O8'
13
+ _cell_volume 1900.74406885
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 0.51461712 0.39936516 0.49894293 1 1.278637 0 0.661653 0.810805 0 2.429981 0
35
+ Zn Zn1 1 0.48997126 0.60106513 0.50130137 1 1.280879 0 0.661392 0.808797 0 2.440892 0
36
+ H H2 1 0.97585680 0.61651861 0.49548229 1 0.096653 0 0.10405 0.119706 0 0.998895 0
37
+ H H3 1 0.61096648 0.05301846 0.62644168 1 0.102786 0 0.115365 0.121041 0 0.9911 0
38
+ H H4 1 0.28081618 0.78124950 0.43825670 1 0.111488 0 0.130902 0.107263 0 0.974879 0
39
+ H H5 1 0.61686581 0.23165318 0.62003091 1 0.151339 0 0.131519 0.108591 0 0.974263 0
40
+ H H6 1 0.69725996 0.72690486 0.56291630 1 0.15296 0 0.130679 0.110148 0 0.981486 0
41
+ H H7 1 0.40588137 0.26239086 0.37823951 1 0.166983 0 0.131934 0.11162 0 0.974536 0
42
+ H H8 1 0.71265208 0.90424771 0.56547101 1 0.077324 0 0.115535 0.121509 0 0.989394 0
43
+ H H9 1 0.38973216 0.08505515 0.37313981 1 0.088993 0 0.11571 0.121725 0 0.988233 0
44
+ H H10 1 0.27520603 0.66400363 0.27531012 1 0.05438 0 0.092897 0.135698 0 0.995252 0
45
+ H H11 1 0.43543468 0.71673883 0.25855181 1 0.035161 0 0.089303 0.130631 0 1.005067 0
46
+ H H12 1 0.29149221 0.72788016 0.17576412 1 0.013834 0 0.084234 0.113799 0 1.012037 0
47
+ H H13 1 0.02767909 0.39243086 0.50448440 1 0.098558 0 0.107582 0.126877 0 0.988722 0
48
+ H H14 1 0.42043214 0.29457740 0.74408399 1 0.024095 0 0.086879 0.122344 0 1.015887 0
49
+ H H15 1 0.27217832 0.32653579 0.81996433 1 0.029551 0 0.086864 0.118453 0 1.005236 0
50
+ H H16 1 0.27011929 0.38997651 0.71862712 1 0.057036 0 0.095768 0.141121 0 0.985465 0
51
+ H H17 1 0.61432373 0.34887460 0.06340570 1 0.057246 0 0.097328 0.098607 0 1.004447 0
52
+ H H18 1 0.62328492 0.61681915 0.93736072 1 0.058831 0 0.098459 0.101297 0 1.002511 0
53
+ H H19 1 0.60625757 0.35280645 0.22602605 1 0.06503 0 0.10049 0.102725 0 1.003129 0
54
+ H H20 1 0.61540603 0.61274842 0.77473551 1 0.066147 0 0.100589 0.104059 0 0.9978 0
55
+ H H21 1 0.38794122 0.64725907 0.05470106 1 0.045443 0 0.096469 0.098738 0 1.013446 0
56
+ H H22 1 0.37679776 0.38066743 0.94432311 1 0.040745 0 0.097192 0.100398 0 1.011542 0
57
+ H H23 1 0.27686159 0.96121555 0.43404867 1 0.093475 0 0.114676 0.121309 0 0.989909 0
58
+ C C24 1 0.49835119 0.49789248 0.32911970 1 1.501986 0 0.215132 0.602791 0 4.160342 0
59
+ C C25 1 0.43999123 0.11420556 0.42975343 1 -0.043387 0 -0.076551 -0.176327 0 3.945482 0
60
+ C C26 1 0.49511195 0.94839487 0.49995338 1 -0.045052 0 0.016234 0.107414 0 3.991087 0
61
+ C C27 1 0.49980074 0.05349034 0.49972646 1 -0.022578 0 0.014392 0.10542 0 3.993354 0
62
+ C C28 1 0.20602808 0.53016168 0.49772592 1 1.531665 0 0.207477 0.629942 0 4.177933 0
63
+ C C29 1 0.79749575 0.47998303 0.50298584 1 1.582085 0 0.208142 0.630083 0 4.170816 0
64
+ C C30 1 0.03863936 0.54208931 0.49846078 1 0.028242 0 -0.085881 -0.174929 0 3.901069 0
65
+ C C31 1 0.96519121 0.46693860 0.50254440 1 -0.085265 0 -0.080059 -0.165501 0 3.886192 0
66
+ C C32 1 0.56274696 0.41487172 0.09686856 1 -0.002222 0 -0.100671 -0.153025 0 4.02465 0
67
+ C C33 1 0.56788531 0.56419907 0.90355115 1 -0.102605 0 -0.100784 -0.153936 0 4.021848 0
68
+ C C34 1 0.55883345 0.41710002 0.18730154 1 -0.111243 0 -0.090068 -0.087521 0 4.028491 0
69
+ C C35 1 0.50031374 0.49354404 0.67099401 1 1.511948 0 0.213813 0.604935 0 4.162025 0
70
+ C C36 1 0.56440438 0.56156154 0.81300137 1 -0.010919 0 -0.089895 -0.088656 0 4.026028 0
71
+ C C37 1 0.49541817 0.50180847 0.23158535 1 0.112782 0 -0.021811 -0.100724 0 3.923232 0
72
+ C C38 1 0.49663820 0.49300096 0.76853327 1 0.103591 0 -0.020072 -0.097045 0 3.928303 0
73
+ C C39 1 0.43258540 0.58668881 0.18368348 1 -0.032039 0 0.000262 0.172171 0 3.934897 0
74
+ C C40 1 0.42731984 0.42647795 0.81578007 1 -0.003694 0 -0.003544 0.163141 0 3.94888 0
75
+ C C41 1 0.43891837 0.58291295 0.09267358 1 -0.115842 0 -0.097541 -0.207366 0 3.948684 0
76
+ C C42 1 0.43277991 0.43016924 0.90680679 1 -0.082011 0 -0.098464 -0.207927 0 3.953675 0
77
+ C C43 1 0.50265219 0.49861563 0.04815363 1 -0.031823 0 -0.006323 0.083598 0 4.028974 0
78
+ C C44 1 0.50234800 0.49753078 0.95180497 1 0.046574 0 -0.008421 0.078212 0 4.031378 0
79
+ C C45 1 0.35421408 0.67899410 0.22536482 1 -0.026012 0 -0.242946 -0.411351 0 3.993015 0
80
+ C C46 1 0.37319078 0.91224041 0.46293759 1 -0.032132 0 -0.078566 -0.180686 0 3.946723 0
81
+ C C47 1 0.34280735 0.35566076 0.77248374 1 -0.047841 0 -0.239921 -0.406005 0 3.9817 0
82
+ C C48 1 0.56544198 0.09605663 0.56948340 1 -0.04935 0 -0.07729 -0.178061 0 3.95241 0
83
+ C C49 1 0.37383830 0.81265811 0.46509039 1 0.497035 0 0.064823 0.107931 0 3.915542 0
84
+ C C50 1 0.56915434 0.19500124 0.56681774 1 0.483532 0 0.063977 0.10607 0 3.918228 0
85
+ C C51 1 0.60668483 0.78231123 0.53627694 1 0.505406 0 0.064378 0.110283 0 3.906169 0
86
+ C C52 1 0.44870289 0.21246766 0.43157383 1 0.501376 0 0.06596 0.111585 0 3.903407 0
87
+ C C53 1 0.61362236 0.88078523 0.53728382 1 -0.033928 0 -0.07747 -0.177648 0 3.946707 0
88
+ N N54 1 0.48861831 0.74890822 0.50095694 1 -1.21259 0 -0.311693 -0.186684 0 3.497598 0
89
+ N N55 1 0.51235087 0.25202964 0.49893308 1 -1.228942 0 -0.312041 -0.186715 0 3.498006 0
90
+ O O56 1 0.49819326 0.41529269 0.36521523 1 -1.170909 0 -0.322825 -0.560882 0 2.326922 0
91
+ O O57 1 0.48180616 0.57647834 0.63329669 1 -1.165925 0 -0.321744 -0.553486 0 2.311821 0
92
+ O O58 1 0.50311371 0.57662687 0.36940267 1 -1.164356 0 -0.312875 -0.542568 0 2.344945 0
93
+ O O59 1 0.52342614 0.41146462 0.63301653 1 -1.161689 0 -0.314892 -0.550598 0 2.330151 0
94
+ O O60 1 0.28290189 0.44453046 0.50463842 1 -1.172273 0 -0.320282 -0.556341 0 2.313027 0
95
+ O O61 1 0.72277316 0.56595568 0.51094499 1 -1.18186 0 -0.32002 -0.559275 0 2.32979 0
96
+ O O62 1 0.25916735 0.60876125 0.49073042 1 -1.161842 0 -0.325595 -0.558973 0 2.274709 0
97
+ O O63 1 0.74211854 0.40256310 0.49502723 1 -1.155467 0 -0.323817 -0.548607 0 2.262244 0
qmof_database/relaxed_structures/qmof-44d6faf.cif ADDED
@@ -0,0 +1,180 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TbH12C8NO11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.55738450
5
+ _cell_length_b 12.26588281
6
+ _cell_length_c 17.56600000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TbH12C8NO11
12
+ _chemical_formula_sum 'Tb4 H48 C32 N4 O44'
13
+ _cell_volume 1412.87044145
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
+ Tb Tb0 1 0.48341988 0.47214131 0.23924912 1 0 2.270095 0 1.593737 0 0 2.112215 0 2.072587 0 0 2.236322 0 1.879302 0 2.18865 0 1.484673 2.080617 0 2.100608 0
50
+ Tb Tb1 1 0.51656876 0.52786172 0.73924399 1 0 2.270199 0 1.593618 0 0 2.112346 0 2.072418 0 0 2.236439 0 1.879173 0 2.188594 0 1.484663 2.080749 0 2.100436 0
51
+ Tb Tb2 1 0.98342716 0.02786265 0.23924627 1 0 2.270166 0 1.593587 0 0 2.11233 0 2.072338 0 0 2.236402 0 1.879142 0 2.188614 0 1.484648 2.08073 0 2.100359 0
52
+ Tb Tb3 1 0.01656911 0.97214446 0.73924912 1 0 2.270109 0 1.593712 0 0 2.112271 0 2.07249 0 0 2.236341 0 1.879273 0 2.188584 0 1.484666 2.080672 0 2.100513 0
53
+ H H4 1 0.16275696 0.57714395 0.14156268 1 0 0.43917 0 0.805715 0 0 0.425503 0 0.850882 0 0 0.434034 0 0.842368 0 0.623614 0 0.33476 0.41961 0 0.857493 0
54
+ H H5 1 0.83724082 0.42285338 0.64155926 1 0 0.439057 0 0.805866 0 0 0.425396 0 0.851025 0 0 0.433925 0 0.842515 0 0.623557 0 0.334723 0.419503 0 0.857634 0
55
+ H H6 1 0.66276120 0.92285082 0.14155755 1 0 0.439178 0 0.805742 0 0 0.425491 0 0.850944 0 0 0.434026 0 0.84242 0 0.623464 0 0.33473 0.419595 0 0.857561 0
56
+ H H7 1 0.33723812 0.07714569 0.64156268 1 0 0.439171 0 0.805735 0 0 0.425496 0 0.850912 0 0 0.434027 0 0.842398 0 0.623616 0 0.334777 0.419602 0 0.857523 0
57
+ H H8 1 0.01602316 0.51982887 0.20010532 1 0 0.452606 0 0.831413 0 0 0.422735 0 0.892838 0 0 0.433834 0 0.876457 0 0.652819 0 0.309857 0.415257 0 0.903931 0
58
+ H H9 1 0.98397768 0.48016193 0.70010361 1 0 0.452663 0 0.831311 0 0 0.4228 0 0.892725 0 0 0.433899 0 0.876345 0 0.652776 0 0.309901 0.415321 0 0.903818 0
59
+ H H10 1 0.51602586 0.98015448 0.20010475 1 0 0.452616 0 0.831387 0 0 0.422749 0 0.892807 0 0 0.433848 0 0.876427 0 0.652784 0 0.309859 0.415271 0 0.903899 0
60
+ H H11 1 0.48397192 0.01983225 0.70010361 1 0 0.452557 0 0.831464 0 0 0.422707 0 0.892846 0 0 0.433805 0 0.876468 0 0.65288 0 0.309858 0.41523 0 0.903937 0
61
+ H H12 1 0.21013866 0.35782912 0.33819025 1 0 0.450445 0 0.807655 0 0 0.430218 0 0.860721 0 0 0.440272 0 0.846121 0 0.641485 0 0.325239 0.423172 0 0.871068 0
62
+ H H13 1 0.78986218 0.64217229 0.83818684 1 0 0.450558 0 0.807501 0 0 0.430292 0 0.860636 0 0 0.44035 0 0.846028 0 0.641492 0 0.325245 0.423246 0 0.870997 0
63
+ H H14 1 0.71012764 0.14217159 0.33818456 1 0 0.450444 0 0.807729 0 0 0.430213 0 0.860749 0 0 0.440268 0 0.846147 0 0.641528 0 0.325233 0.423167 0 0.871143 0
64
+ H H15 1 0.28986252 0.85782574 0.83818968 1 0 0.45055 0 0.807507 0 0 0.430292 0 0.860635 0 0 0.44035 0 0.846028 0 0.641445 0 0.325231 0.423247 0 0.870991 0
65
+ H H16 1 0.15020470 0.47630326 0.37201526 1 0 0.436793 0 0.866817 0 0 0.4045 0 0.931609 0 0 0.416966 0 0.91354 0 0.648761 0 0.293775 0.395987 0 0.943993 0
66
+ H H17 1 0.84980071 0.52369406 0.87200387 1 0 0.436843 0 0.866783 0 0 0.404588 0 0.931525 0 0 0.417059 0 0.913444 0 0.648004 0 0.293787 0.396074 0 0.94391 0
67
+ H H18 1 0.65020131 0.02369581 0.37200843 1 0 0.436911 0 0.866681 0 0 0.404641 0 0.931445 0 0 0.417109 0 0.913368 0 0.648128 0 0.293806 0.396127 0 0.943829 0
68
+ H H19 1 0.34980105 0.97630233 0.87200956 1 0 0.436806 0 0.866819 0 0 0.404568 0 0.931532 0 0 0.417035 0 0.913459 0 0.64862 0 0.293784 0.396055 0 0.943917 0
69
+ H H20 1 0.78011439 0.42325612 0.35872993 1 0 0.450645 0 0.805529 0 0 0.429019 0 0.861338 0 0 0.439099 0 0.846592 0 0.635821 0 0.326448 0.421931 0 0.871898 0
70
+ H H21 1 0.21989408 0.57673468 0.85873164 1 0 0.450673 0 0.805363 0 0 0.42905 0 0.861269 0 0 0.43913 0 0.846521 0 0.635911 0 0.326412 0.421963 0 0.871829 0
71
+ H H22 1 0.28010101 0.07673724 0.35873449 1 0 0.450584 0 0.805501 0 0 0.428964 0 0.861398 0 0 0.439048 0 0.846643 0 0.635937 0 0.326344 0.421877 0 0.871959 0
72
+ H H23 1 0.71988306 0.92326498 0.85873676 1 0 0.450611 0 0.805432 0 0 0.429001 0 0.861331 0 0 0.439083 0 0.846582 0 0.635781 0 0.32638 0.421914 0 0.87189 0
73
+ H H24 1 0.58601108 0.44248099 0.41324832 1 0 0.452567 0 0.846956 0 0 0.418543 0 0.914026 0 0 0.430855 0 0.896288 0 0.683582 0 0.294237 0.410161 0 0.926129 0
74
+ H H25 1 0.41400043 0.55751307 0.91325117 1 0 0.452556 0 0.846958 0 0 0.418541 0 0.914013 0 0 0.430851 0 0.89628 0 0.68358 0 0.294247 0.410158 0 0.926116 0
75
+ H H26 1 0.08598550 0.05752052 0.41325344 1 0 0.452668 0 0.84678 0 0 0.418559 0 0.913988 0 0 0.430869 0 0.896254 0 0.683477 0 0.294201 0.410177 0 0.926091 0
76
+ H H27 1 0.91400161 0.94247843 0.91325287 1 0 0.452679 0 0.846791 0 0 0.418599 0 0.913959 0 0 0.430912 0 0.896218 0 0.683536 0 0.294235 0.410217 0 0.926061 0
77
+ H H28 1 0.22464902 0.65018802 0.30498805 1 0 0.428893 0 0.874592 0 0 0.398482 0 0.937209 0 0 0.409414 0 0.921407 0 0.658512 0 0.298681 0.390913 0 0.948272 0
78
+ H H29 1 0.77534724 0.34980686 0.80498178 1 0 0.429038 0 0.874409 0 0 0.398575 0 0.937083 0 0 0.409508 0 0.921279 0 0.658531 0 0.298737 0.391009 0 0.94814 0
79
+ H H30 1 0.72465325 0.84980920 0.30498406 1 0 0.428985 0 0.87448 0 0 0.39852 0 0.93716 0 0 0.409451 0 0.92136 0 0.658539 0 0.298721 0.390953 0 0.948219 0
80
+ H H31 1 0.27535521 0.15018731 0.80498520 1 0 0.428952 0 0.874497 0 0 0.398537 0 0.937125 0 0 0.409466 0 0.921329 0 0.658545 0 0.298697 0.390969 0 0.948187 0
81
+ H H32 1 0.44339782 0.69697633 0.31683024 1 0 0.434395 0 0.872062 0 0 0.400637 0 0.940762 0 0 0.412303 0 0.92381 0 0.633965 0 0.295071 0.392572 0 0.952579 0
82
+ H H33 1 0.55659082 0.30302426 0.81683195 1 0 0.434369 0 0.872074 0 0 0.400617 0 0.940772 0 0 0.412281 0 0.923825 0 0.633872 0 0.295028 0.39255 0 0.952591 0
83
+ H H34 1 0.94341120 0.80302333 0.31683423 1 0 0.434335 0 0.87212 0 0 0.400617 0 0.940768 0 0 0.412283 0 0.923816 0 0.63393 0 0.295035 0.392549 0 0.952587 0
84
+ H H35 1 0.05659879 0.19697563 0.81683024 1 0 0.434422 0 0.872025 0 0 0.400668 0 0.940726 0 0 0.412337 0 0.92377 0 0.633975 0 0.295062 0.392601 0 0.952545 0
85
+ H H36 1 0.76224293 0.66519060 0.21159854 1 0 0.443741 0 0.79807 0 0 0.425225 0 0.850463 0 0 0.434708 0 0.839914 0 0.632263 0 0.333417 0.418597 0 0.858528 0
86
+ H H37 1 0.23776705 0.33481080 0.71159171 1 0 0.443751 0 0.798128 0 0 0.425232 0 0.850519 0 0 0.434715 0 0.839969 0 0.632215 0 0.333382 0.418597 0 0.858595 0
87
+ H H38 1 0.26223108 0.83481150 0.21159513 1 0 0.443767 0 0.798163 0 0 0.425254 0 0.850529 0 0 0.434736 0 0.839982 0 0.632239 0 0.333425 0.418621 0 0.858602 0
88
+ H H39 1 0.73776214 0.16518827 0.71159570 1 0 0.443781 0 0.798165 0 0 0.425264 0 0.850539 0 0 0.434746 0 0.839992 0 0.632243 0 0.333424 0.41863 0 0.858613 0
89
+ H H40 1 0.85447025 0.62814720 0.29092167 1 0 0.436756 0 0.858525 0 0 0.402492 0 0.926591 0 0 0.413917 0 0.909923 0 0.638094 0 0.304178 0.394701 0 0.938013 0
90
+ H H41 1 0.14552753 0.37184767 0.79091654 1 0 0.436661 0 0.858644 0 0 0.402414 0 0.926672 0 0 0.413835 0 0.910011 0 0.638116 0 0.304165 0.394626 0 0.938088 0
91
+ H H42 1 0.35446755 0.87185001 0.29091882 1 0 0.436818 0 0.858455 0 0 0.402519 0 0.926572 0 0 0.413942 0 0.909907 0 0.638105 0 0.304213 0.394729 0 0.937993 0
92
+ H H43 1 0.64552872 0.12815058 0.79091996 1 0 0.436788 0 0.858493 0 0 0.402497 0 0.9266 0 0 0.413919 0 0.909936 0 0.638072 0 0.30419 0.394705 0 0.938023 0
93
+ H H44 1 0.48931399 0.37892992 0.93124673 1 0 0.121553 0 0.955756 0 0 0.127331 0 1.024788 0 0 0.131762 0 1.021374 0 0.146983 0 0.118374 0.124128 0 1.027413 0
94
+ H H45 1 0.51069904 0.62107230 0.43124274 1 0 0.121599 0 0.955724 0 0 0.127375 0 1.024731 0 0 0.131808 0 1.02131 0 0.146937 0 0.118377 0.12417 0 1.027357 0
95
+ H H46 1 0.98932280 0.12107078 0.93124388 1 0 0.121523 0 0.955821 0 0 0.127253 0 1.024914 0 0 0.131683 0 1.021499 0 0.146915 0 0.118315 0.124049 0 1.02754 0
96
+ H H47 1 0.01069024 0.87892573 0.43124843 1 0 0.121527 0 0.955741 0 0 0.127289 0 1.024805 0 0 0.131721 0 1.021386 0 0.147069 0 0.118344 0.124085 0 1.027431 0
97
+ H H48 1 0.41455095 0.09377719 0.07299157 1 0 0.133692 0 0.934414 0 0 0.138412 0 1.000168 0 0 0.143619 0 0.995156 0 0.153651 0 0.120721 0.134742 0 1.003515 0
98
+ H H49 1 0.58543616 0.90622177 0.57298645 1 0 0.133674 0 0.934441 0 0 0.138326 0 1.000244 0 0 0.143546 0 0.995217 0 0.153683 0 0.120721 0.134658 0 1.003589 0
99
+ H H50 1 0.91454909 0.40622188 0.07298531 1 0 0.133714 0 0.934397 0 0 0.138319 0 1.000258 0 0 0.143535 0 0.995242 0 0.153708 0 0.12077 0.134651 0 1.003602 0
100
+ H H51 1 0.08546090 0.59377952 0.57299214 1 0 0.133652 0 0.93441 0 0 0.138336 0 1.000231 0 0 0.143557 0 0.995199 0 0.153816 0 0.120723 0.134666 0 1.003579 0
101
+ C C52 1 0.50560708 0.52669589 0.05490493 1 0 0.646648 0 3.900975 0 0 0.594722 0 4.20782 0 0 0.628888 0 4.199586 0 1.624373 0 0.214663 0.571875 0 4.214012 0
102
+ C C53 1 0.49441206 0.47330715 0.55490322 1 0 0.646477 0 3.901526 0 0 0.594782 0 4.20806 0 0 0.62895 0 4.199829 0 1.623773 0 0.214668 0.571934 0 4.21425 0
103
+ C C54 1 0.00559217 0.97330377 0.05490664 1 0 0.646819 0 3.900931 0 0 0.594868 0 4.207808 0 0 0.629034 0 4.199576 0 1.623929 0 0.214689 0.57202 0 4.214 0
104
+ C C55 1 0.99439494 0.02669437 0.55490891 1 0 0.646836 0 3.900957 0 0 0.594913 0 4.207785 0 0 0.629077 0 4.199554 0 1.624315 0 0.214767 0.572066 0 4.213976 0
105
+ C C56 1 0.47131139 0.40368639 0.05270523 1 0 0.119133 0 3.711716 0 0 0.126899 0 3.956535 0 0 0.12727 0 3.977003 0 0.521832 0 0.124627 0.126292 0 3.944971 0
106
+ C C57 1 0.52868792 0.59632316 0.55270181 1 0 0.119239 0 3.711768 0 0 0.12678 0 3.956725 0 0 0.127151 0 3.977198 0 0.521205 0 0.12452 0.126174 0 3.945157 0
107
+ C C58 1 0.97130800 0.09631512 0.05269896 1 0 0.119057 0 3.711684 0 0 0.126801 0 3.956497 0 0 0.127173 0 3.976966 0 0.521898 0 0.124545 0.126195 0 3.944933 0
108
+ C C59 1 0.02868827 0.90368873 0.55270921 1 0 0.119028 0 3.711563 0 0 0.126752 0 3.956445 0 0 0.127121 0 3.976916 0 0.521427 0 0.12456 0.126146 0 3.94488 0
109
+ C C60 1 0.47306819 0.33991438 0.98651770 1 0 -0.096444 0 3.630449 0 0 -0.134545 0 3.88469 0 0 -0.135407 0 3.901739 0 -0.052143 0 -0.064714 -0.133718 0 3.873109 0
110
+ C C61 1 0.52691435 0.66008946 0.48651543 1 0 -0.096516 0 3.6306 0 0 -0.134533 0 3.884798 0 0 -0.135397 0 3.901849 0 -0.051161 0 -0.064579 -0.133702 0 3.873213 0
111
+ C C62 1 0.97307547 0.16008550 0.98651201 1 0 -0.096443 0 3.630453 0 0 -0.134428 0 3.884671 0 0 -0.13529 0 3.901719 0 -0.051982 0 -0.064563 -0.133602 0 3.873091 0
112
+ C C63 1 0.02692232 0.83991672 0.48651998 1 0 -0.096231 0 3.63001 0 0 -0.134337 0 3.884221 0 0 -0.135196 0 3.901266 0 -0.052074 0 -0.064613 -0.133513 0 3.872642 0
113
+ C C64 1 0.45767333 0.22655035 0.99354947 1 0 -0.029132 0 3.710876 0 0 -0.008516 0 3.953195 0 0 -0.013125 0 3.973999 0 0.040791 0 -0.001649 -0.005646 0 3.939298 0
114
+ C C65 1 0.54232598 0.77345106 0.49354662 1 0 -0.028965 0 3.710802 0 0 -0.008339 0 3.953048 0 0 -0.012945 0 3.973848 0 0.040667 0 -0.001694 -0.005476 0 3.939148 0
115
+ C C66 1 0.95767756 0.27344709 0.99354378 1 0 -0.028717 0 3.710387 0 0 -0.008251 0 3.952863 0 0 -0.012859 0 3.973658 0 0.040632 0 -0.001613 -0.005384 0 3.938967 0
116
+ C C67 1 0.04233700 0.72655023 0.49355118 1 0 -0.029245 0 3.710778 0 0 -0.008503 0 3.952951 0 0 -0.013113 0 3.97375 0 0.040732 0 -0.001592 -0.005631 0 3.939056 0
117
+ C C68 1 0.46183657 0.14910953 0.92665035 1 0 0.652858 0 3.87883 0 0 0.595744 0 4.181662 0 0 0.627964 0 4.175362 0 1.579574 0 0.21961 0.574038 0 4.184925 0
118
+ C C69 1 0.53816884 0.85088698 0.42664465 1 0 0.652708 0 3.878506 0 0 0.595594 0 4.181347 0 0 0.627807 0 4.175056 0 1.579693 0 0.219616 0.573904 0 4.184592 0
119
+ C C70 1 0.96184081 0.35088628 0.92664636 1 0 0.6526 0 3.878569 0 0 0.595487 0 4.181476 0 0 0.627714 0 4.175166 0 1.579506 0 0.219561 0.573786 0 4.184734 0
120
+ C C71 1 0.03818443 0.64911268 0.42665376 1 0 0.653148 0 3.878505 0 0 0.596009 0 4.18135 0 0 0.628234 0 4.175038 0 1.579262 0 0.219675 0.574301 0 4.184619 0
121
+ C C72 1 0.42882341 0.18139583 0.06589036 1 0 -0.078545 0 3.637023 0 0 -0.116509 0 3.891179 0 0 -0.116858 0 3.908118 0 -0.091139 0 -0.060235 -0.115828 0 3.879173 0
122
+ C C73 1 0.57117743 0.81860639 0.56588466 1 0 -0.078717 0 3.637267 0 0 -0.116561 0 3.891439 0 0 -0.116917 0 3.908358 0 -0.09138 0 -0.060315 -0.115878 0 3.879433 0
123
+ C C74 1 0.92881697 0.31860324 0.06588466 1 0 -0.078794 0 3.636967 0 0 -0.116595 0 3.891221 0 0 -0.116952 0 3.908147 0 -0.091184 0 -0.060357 -0.115913 0 3.879215 0
124
+ C C75 1 0.07118692 0.68139572 0.56589036 1 0 -0.078514 0 3.636927 0 0 -0.116527 0 3.891073 0 0 -0.116886 0 3.908004 0 -0.091397 0 -0.060303 -0.115847 0 3.879068 0
125
+ C C76 1 0.41719073 0.25072227 0.12829159 1 0 0.099586 0 3.748224 0 0 0.105586 0 3.994231 0 0 0.104804 0 4.015439 0 0.52238 0 0.116796 0.105763 0 3.981937 0
126
+ C C77 1 0.58281011 0.74928158 0.62828191 1 0 0.099732 0 3.747987 0 0 0.105645 0 3.994173 0 0 0.104866 0 4.015387 0 0.522444 0 0.116825 0.105817 0 3.981883 0
127
+ C C78 1 0.91718581 0.24928332 0.12828646 1 0 0.099746 0 3.747855 0 0 0.105711 0 3.993968 0 0 0.104927 0 4.015177 0 0.522377 0 0.116809 0.105885 0 3.981678 0
128
+ C C79 1 0.08281656 0.75072134 0.62829159 1 0 0.099628 0 3.747969 0 0 0.10573 0 3.993924 0 0 0.104941 0 4.015138 0 0.522414 0 0.116831 0.105911 0 3.981628 0
129
+ C C80 1 0.36987613 0.21276251 0.20817261 1 0 0.682133 0 3.871742 0 0 0.630222 0 4.171189 0 0 0.665334 0 4.164987 0 1.61168 0 0.234145 0.606785 0 4.177758 0
130
+ C C81 1 0.63012166 0.78725357 0.70816805 1 0 0.682075 0 3.871132 0 0 0.630028 0 4.170892 0 0 0.665122 0 4.164722 0 1.611844 0 0.23414 0.606594 0 4.177451 0
131
+ C C82 1 0.86986816 0.28724798 0.20816407 1 0 0.681974 0 3.871551 0 0 0.629948 0 4.171248 0 0 0.665058 0 4.16505 0 1.612033 0 0.23401 0.606516 0 4.177808 0
132
+ C C83 1 0.13011743 0.71275669 0.70817261 1 0 0.682263 0 3.871316 0 0 0.630215 0 4.170958 0 0 0.665327 0 4.164752 0 1.611709 0 0.23415 0.606774 0 4.177537 0
133
+ N N84 1 0.44462239 0.35868270 0.12144939 1 0 -0.434254 0 3.364427 0 0 -0.390064 0 3.613031 0 0 -0.410376 0 3.636445 0 -1.237471 0 -0.387641 -0.382149 0 3.598978 0
134
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135
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136
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137
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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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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
+ O O109 1 0.59665252 0.71903100 0.76105260 1 0 -0.692834 0 2.016307 0 0 -0.644941 0 2.262134 0 0 -0.677783 0 2.247098 0 -1.178844 0 -0.360783 -0.628473 0 2.269835 0
159
+ O O110 1 0.90333730 0.21903356 0.26104406 1 0 -0.69271 0 2.016774 0 0 -0.644856 0 2.262587 0 0 -0.677702 0 2.247559 0 -1.179092 0 -0.360669 -0.62839 0 2.270287 0
160
+ O O111 1 0.09664067 0.78097192 0.76105374 1 0 -0.692906 0 2.016654 0 0 -0.645045 0 2.262477 0 0 -0.677884 0 2.247425 0 -1.179138 0 -0.360802 -0.628576 0 2.270186 0
161
+ O O112 1 0.15072015 0.51478480 0.17541899 1 0 -0.877342 0 1.881582 0 0 -0.831538 0 2.06985 0 0 -0.858982 0 2.03901 0 -1.249859 0 -0.611755 -0.818279 0 2.087292 0
162
+ O O113 1 0.84927763 0.48521090 0.67541501 1 0 -0.877279 0 1.881587 0 0 -0.831507 0 2.069881 0 0 -0.858944 0 2.039044 0 -1.249769 0 -0.61176 -0.818249 0 2.087319 0
163
+ O O114 1 0.65072134 0.98520589 0.17541785 1 0 -0.877368 0 1.881542 0 0 -0.831592 0 2.069849 0 0 -0.859031 0 2.039012 0 -1.2497 0 -0.611726 -0.818328 0 2.08728 0
164
+ O O115 1 0.34927340 0.01478654 0.67541785 1 0 -0.877283 0 1.881648 0 0 -0.831485 0 2.069925 0 0 -0.858922 0 2.039088 0 -1.249958 0 -0.611761 -0.818226 0 2.087365 0
165
+ O O116 1 0.20170085 0.43530744 0.32601332 1 0 -0.910396 0 1.844873 0 0 -0.853956 0 2.037297 0 0 -0.883371 0 1.999196 0 -1.274791 0 -0.638653 -0.839722 0 2.059376 0
166
+ O O117 1 0.79828322 0.56469560 0.82600820 1 0 -0.91061 0 1.844828 0 0 -0.854177 0 2.037182 0 0 -0.883591 0 1.999082 0 -1.274062 0 -0.638688 -0.839942 0 2.059276 0
167
+ O O118 1 0.70170508 0.06469326 0.32600877 1 0 -0.910567 0 1.844893 0 0 -0.854121 0 2.037222 0 0 -0.883532 0 1.99912 0 -1.274204 0 -0.638698 -0.839888 0 2.05935 0
168
+ O O119 1 0.29829271 0.93530243 0.82601104 1 0 -0.910522 0 1.844758 0 0 -0.854122 0 2.037132 0 0 -0.883534 0 1.999037 0 -1.274616 0 -0.638647 -0.839889 0 2.05922 0
169
+ O O120 1 0.64444139 0.45530029 0.36034385 1 0 -0.940646 0 1.848364 0 0 -0.89056 0 2.050058 0 0 -0.920149 0 2.008354 0 -1.302054 0 -0.650073 -0.877386 0 2.07374 0
170
+ O O121 1 0.35557165 0.54469704 0.86034385 1 0 -0.940645 0 1.84818 0 0 -0.890573 0 2.049966 0 0 -0.920157 0 2.008268 0 -1.30218 0 -0.650037 -0.877399 0 2.073648 0
171
+ O O122 1 0.14441734 0.04470286 0.36034669 1 0 -0.94065 0 1.848098 0 0 -0.89053 0 2.049948 0 0 -0.920114 0 2.008257 0 -1.302053 0 -0.649932 -0.877357 0 2.073624 0
172
+ O O123 1 0.85556978 0.95529284 0.86034783 1 0 -0.940701 0 1.84806 0 0 -0.89059 0 2.049863 0 0 -0.920169 0 2.008156 0 -1.301889 0 -0.65001 -0.877417 0 2.073544 0
173
+ O O124 1 0.36544296 0.64449417 0.28453034 1 0 -0.944968 0 1.884411 0 0 -0.896493 0 2.090205 0 0 -0.926467 0 2.049366 0 -1.294912 0 -0.66383 -0.882864 0 2.113611 0
174
+ O O125 1 0.63454263 0.35550478 0.78452693 1 0 -0.945073 0 1.884186 0 0 -0.896588 0 2.090066 0 0 -0.926584 0 2.049276 0 -1.294868 0 -0.663838 -0.88296 0 2.113477 0
175
+ O O126 1 0.86545634 0.85550304 0.28452920 1 0 -0.944969 0 1.884247 0 0 -0.896469 0 2.09006 0 0 -0.926465 0 2.049279 0 -1.294909 0 -0.663814 -0.882839 0 2.113468 0
176
+ O O127 1 0.13455822 0.14449510 0.78452920 1 0 -0.945035 0 1.884309 0 0 -0.896584 0 2.090043 0 0 -0.926569 0 2.049238 0 -1.294953 0 -0.663835 -0.882953 0 2.113452 0
177
+ O O128 1 0.78296156 0.60200314 0.24430832 1 0 -0.866463 0 1.89492 0 0 -0.810655 0 2.088487 0 0 -0.837664 0 2.054693 0 -1.242422 0 -0.59795 -0.797481 0 2.108852 0
178
+ O O129 1 0.21703318 0.39799989 0.74430035 1 0 -0.866433 0 1.895079 0 0 -0.81064 0 2.088663 0 0 -0.837645 0 2.054869 0 -1.242365 0 -0.597887 -0.797456 0 2.109036 0
179
+ O O130 1 0.28296343 0.89799814 0.24430377 1 0 -0.86657 0 1.894915 0 0 -0.810746 0 2.088527 0 0 -0.837752 0 2.054736 0 -1.242451 0 -0.597985 -0.797559 0 2.108894 0
180
+ O O131 1 0.71703741 0.10200407 0.74430605 1 0 -0.866567 0 1.894977 0 0 -0.810744 0 2.088555 0 0 -0.837749 0 2.05476 0 -1.242392 0 -0.597974 -0.797562 0 2.108936 0
qmof_database/relaxed_structures/qmof-4628b51.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H27C36N9O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.76928808
5
+ _cell_length_b 14.97704685
6
+ _cell_length_c 14.90024393
7
+ _cell_angle_alpha 104.27329709
8
+ _cell_angle_beta 120.97308504
9
+ _cell_angle_gamma 102.86220611
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H27C36N9O2
12
+ _chemical_formula_sum 'Zn4 H54 C72 N18 O4'
13
+ _cell_volume 2484.71212869
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 0.11759605 0.62217868 0.98288966 1 1.189315 0 0.750816 0.603559 0 2.496117 0
35
+ Zn Zn1 1 0.90092511 0.38447606 0.02533003 1 1.185783 0 0.748996 0.602365 0 2.494928 0
36
+ Zn Zn2 1 0.84294147 0.49313544 0.84645301 1 1.189977 0 0.74604 0.613342 0 2.448672 0
37
+ Zn Zn3 1 0.17745656 0.51238783 0.15788843 1 1.193711 0 0.742568 0.616787 0 2.420251 0
38
+ H H4 1 0.11445542 0.81462491 0.91057719 1 0.09517 0 0.114952 0.101113 0 1.013043 0
39
+ H H5 1 0.84680763 0.17984193 0.82951587 1 0.090463 0 0.113391 0.101745 0 1.016776 0
40
+ H H6 1 0.91515907 0.31310684 0.22592338 1 0.093782 0 0.116786 0.103998 0 0.999786 0
41
+ H H7 1 0.16762029 0.47926136 0.83640209 1 0.094409 0 0.114843 0.101293 0 1.013256 0
42
+ H H8 1 0.80366324 0.66720716 0.96981969 1 0.099761 0 0.110192 0.098225 0 1.05025 0
43
+ H H9 1 0.43569387 0.53163739 0.22816341 1 0.129338 0 0.110857 0.09929 0 1.056092 0
44
+ H H10 1 0.25883622 0.70584804 0.38977872 1 0.114619 0 0.116309 0.11031 0 1.007062 0
45
+ H H11 1 0.57914934 0.31844920 0.62328164 1 0.100564 0 0.119122 0.112276 0 0.997729 0
46
+ H H12 1 0.89612461 0.53371670 0.21422848 1 0.092678 0 0.117585 0.105809 0 1.005445 0
47
+ H H13 1 0.37044710 0.70037350 0.02069132 1 0.064832 0 0.113816 0.099332 0 1.016081 0
48
+ H H14 1 0.15776760 0.83503541 0.14129085 1 0.0775 0 0.117194 0.106183 0 1.020412 0
49
+ H H15 1 0.64934077 0.17749096 0.85865103 1 0.09346 0 0.119186 0.110752 0 1.007855 0
50
+ H H16 1 0.28219340 0.49509250 0.41162906 1 0.071224 0 0.111732 0.099567 0 1.011135 0
51
+ H H17 1 0.79300275 0.30898724 0.62181983 1 0.118387 0 0.109041 0.097438 0 1.051146 0
52
+ H H18 1 0.74754866 0.65662441 0.74598840 1 0.084442 0 0.112308 0.097564 0 1.027479 0
53
+ H H19 1 0.21957347 0.34271728 0.01999035 1 0.061996 0 0.11429 0.103798 0 1.004561 0
54
+ H H20 1 0.87723631 0.02740395 0.80030594 1 0.034112 0 0.093786 0.091169 0 0.999755 0
55
+ H H21 1 0.06351637 0.94562837 0.83695451 1 0.044211 0 0.095967 0.094228 0 0.995501 0
56
+ H H22 1 0.13003860 0.13194737 0.88710744 1 0.049091 0 0.093506 0.091597 0 1.013643 0
57
+ H H23 1 0.81663139 0.85544155 0.76966687 1 0.047347 0 0.090797 0.082712 0 1.041805 0
58
+ H H24 1 0.49565096 0.90551855 0.10104973 1 0.06272 0 0.099041 0.093669 0 0.997588 0
59
+ H H25 1 0.35887833 0.20650024 0.94193776 1 0.055223 0 0.099885 0.094758 0 0.998786 0
60
+ H H26 1 0.57991602 0.85286837 0.26189149 1 0.078053 0 0.103651 0.104537 0 1.006003 0
61
+ H H27 1 0.27635439 0.25242665 0.77494588 1 0.069756 0 0.105566 0.104959 0 0.990892 0
62
+ H H28 1 0.52962613 0.88447274 0.39903845 1 0.04926 0 0.10117 0.103184 0 0.991649 0
63
+ H H29 1 0.28741160 0.17694677 0.61449115 1 0.066132 0 0.104719 0.10728 0 0.990862 0
64
+ H H30 1 0.36126743 0.98783075 0.07771553 1 0.048827 0 0.096582 0.095754 0 1.009114 0
65
+ H H31 1 0.44717180 0.08333490 0.94410246 1 0.05384 0 0.096606 0.096134 0 1.007421 0
66
+ H H32 1 0.15200349 0.41434493 0.66187511 1 0.018311 0 0.094173 0.091902 0 1.000378 0
67
+ H H33 1 0.96654258 0.28388073 0.39641309 1 0.043945 0 0.09725 0.094343 0 0.993651 0
68
+ H H34 1 0.89193457 0.26834302 0.50782606 1 0.054135 0 0.099367 0.100198 0 0.992333 0
69
+ H H35 1 0.21994494 0.44486641 0.54922711 1 0.052214 0 0.092108 0.09237 0 1.006449 0
70
+ H H36 1 0.57803376 0.48785588 0.49856399 1 0.035305 0 0.093017 0.092452 0 1.008666 0
71
+ H H37 1 0.71971894 0.90399503 0.84924884 1 0.020779 0 0.094205 0.091235 0 1.021015 0
72
+ H H38 1 0.65335782 0.72658782 0.40187817 1 0.043388 0 0.102013 0.10878 0 0.993451 0
73
+ H H39 1 0.52001190 0.65985216 0.86565576 1 0.029539 0 0.096591 0.102259 0 1.005704 0
74
+ H H40 1 0.63231825 0.43570198 0.23573516 1 0.070096 0 0.098328 0.099444 0 1.003886 0
75
+ H H41 1 0.87470445 0.85765961 0.16059116 1 0.103573 0 0.105514 0.113788 0 0.991039 0
76
+ H H42 1 0.59689299 0.37594973 0.36163406 1 0.045047 0 0.100337 0.10133 0 0.993738 0
77
+ H H43 1 0.88953609 0.95359476 0.05027044 1 0.066461 0 0.102517 0.10102 0 0.989342 0
78
+ H H44 1 0.80455433 0.59506637 0.27286376 1 0.054516 0 0.101803 0.106337 0 1.008636 0
79
+ H H45 1 0.52874160 0.71996715 0.04015140 1 0.037197 0 0.095302 0.093696 0 1.035761 0
80
+ H H46 1 0.23359961 0.01027803 0.23167926 1 0.03273 0 0.092282 0.129832 0 1.004014 0
81
+ H H47 1 0.34929544 0.12128534 0.27839166 1 0.091761 0 0.093381 0.135851 0 0.999861 0
82
+ H H48 1 0.24498279 0.03887929 0.12778465 1 0.011025 0 0.092789 0.131838 0 0.997205 0
83
+ H H49 1 0.53215067 0.00142909 0.76283151 1 0.023384 0 0.087249 0.119696 0 1.014787 0
84
+ H H50 1 0.51842795 0.98485425 0.87019559 1 0.051242 0 0.090703 0.129715 0 0.996106 0
85
+ H H51 1 0.40435378 0.90706487 0.71992459 1 0.07008 0 0.090342 0.132305 0 1.030049 0
86
+ H H52 1 0.50166504 0.66905838 0.48409050 1 0.048165 0 0.088305 0.120493 0 1.00396 0
87
+ H H53 1 0.61397622 0.66624084 0.60944045 1 0.018787 0 0.086837 0.116556 0 1.037949 0
88
+ H H54 1 0.64582325 0.76291798 0.56730423 1 0.027325 0 0.093081 0.129924 0 1.002258 0
89
+ H H55 1 0.52284872 0.79313123 0.68162461 1 0.021371 0 0.090654 0.126626 0 1.002124 0
90
+ H H56 1 0.47351795 0.66645580 0.66517069 1 0.023307 0 0.088299 0.119145 0 1.007764 0
91
+ H H57 1 0.42955302 0.75248495 0.71878729 1 0.026577 0 0.094289 0.13357 0 0.992368 0
92
+ C C58 1 0.02714434 0.76198728 0.87247552 1 0.362177 0 0.00616 -0.059206 0 3.973439 0
93
+ C C59 1 0.93771989 0.23341137 0.88620876 1 0.43599 0 0.010305 -0.042591 0 3.931461 0
94
+ C C60 1 0.00144081 0.35851494 0.25460845 1 0.403814 0 0.005184 -0.061745 0 3.981807 0
95
+ C C61 1 0.07563386 0.44671844 0.79811518 1 0.358663 0 0.009476 -0.046133 0 3.946513 0
96
+ C C62 1 0.83306180 0.62655179 0.02227688 1 0.405893 0 0.006341 -0.04656 0 3.948065 0
97
+ C C63 1 0.40440051 0.57182548 0.17564600 1 0.370624 0 0.002768 -0.056994 0 3.994797 0
98
+ C C64 1 0.22543773 0.72135533 0.31401606 1 0.4032 0 0.006649 -0.050755 0 3.962355 0
99
+ C C65 1 0.61341823 0.29907386 0.69633259 1 0.422058 0 0.003528 -0.058609 0 3.998984 0
100
+ C C66 1 0.88073847 0.55899851 0.14736128 1 0.402088 0 0.009774 -0.043769 0 3.951029 0
101
+ C C67 1 0.37020340 0.65675911 0.06890401 1 0.393218 0 0.005255 -0.057618 0 4.013453 0
102
+ C C68 1 0.17447652 0.78797578 0.18761689 1 0.513662 0 0.012576 -0.037774 0 3.961334 0
103
+ C C69 1 0.64855668 0.22709107 0.81630365 1 0.489418 0 0.011296 -0.046536 0 3.98218 0
104
+ C C70 1 0.18828752 0.45207502 0.34938255 1 0.375167 0 0.001441 -0.067003 0 3.998053 0
105
+ C C71 1 0.88416913 0.36020891 0.68926151 1 0.437632 0 0.010327 -0.039422 0 3.928985 0
106
+ C C72 1 0.84024903 0.68126826 0.78900926 1 0.406719 0 0.008118 -0.053126 0 3.981818 0
107
+ C C73 1 0.12782716 0.31706441 0.98281299 1 0.396265 0 0.006996 -0.055087 0 3.949837 0
108
+ C C74 1 0.92140302 0.77175828 0.81381975 1 0.042063 0 -0.039106 0.017846 0 4.133136 0
109
+ C C75 1 0.03563015 0.21980760 0.90217368 1 0.019063 0 -0.039318 0.013784 0 4.114624 0
110
+ C C76 1 0.10992161 0.39687759 0.36365941 1 0.019617 0 -0.042067 0.014862 0 4.147855 0
111
+ C C77 1 0.98034562 0.36903441 0.68758682 1 0.017828 0 -0.038485 0.010492 0 4.114689 0
112
+ C C78 1 0.82800646 0.62427165 0.11382154 1 0.013655 0 -0.034533 -0.03286 0 4.04366 0
113
+ C C79 1 0.45566827 0.62654644 0.13666862 1 0.043621 0 -0.038993 -0.0444 0 4.084531 0
114
+ C C80 1 0.23387553 0.81470931 0.30692647 1 -0.054941 0 -0.045785 -0.056534 0 4.088799 0
115
+ C C81 1 0.56974638 0.20747289 0.69971696 1 -0.071571 0 -0.043551 -0.048483 0 4.107372 0
116
+ C C82 1 0.52118662 0.88929005 0.25145822 1 -0.017351 0 -0.095479 -0.084819 0 4.028247 0
117
+ C C83 1 0.31577324 0.19870001 0.77702180 1 -0.078407 0 -0.09207 -0.081625 0 4.028633 0
118
+ C C84 1 0.49272282 0.90680913 0.32805954 1 -0.030581 0 -0.087474 -0.109337 0 3.976361 0
119
+ C C85 1 0.32160856 0.15599843 0.68673266 1 -0.009506 0 -0.086656 -0.117344 0 3.98953 0
120
+ C C86 1 0.41848017 0.95475211 0.31646918 1 -0.017306 0 -0.017212 -0.003162 0 3.978731 0
121
+ C C87 1 0.37166316 0.08655007 0.68757154 1 -0.028752 0 -0.017478 -0.00083 0 3.964156 0
122
+ C C88 1 0.37018792 0.98492548 0.22576696 1 0.058077 0 -0.010309 0.123142 0 3.965528 0
123
+ C C89 1 0.41684667 0.05884939 0.78056989 1 -0.023087 0 -0.010447 0.126904 0 3.949974 0
124
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129
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130
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131
+ C C97 1 0.31003664 0.91750530 0.40255210 1 0.04774 0 0.00798 0.017708 0 3.982411 0
132
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+ C C107 1 0.60763419 0.77820214 0.84293297 1 -0.006482 0 -0.019118 0.160079 0 4.015034 0
142
+ C C108 1 0.64166396 0.64971907 0.39394132 1 -0.01381 0 -0.089572 -0.189801 0 3.925088 0
143
+ C C109 1 0.60097618 0.72509526 0.90632315 1 -0.046252 0 -0.100011 -0.209967 0 3.940197 0
144
+ C C110 1 0.64529506 0.58536806 0.31080105 1 -0.049495 0 -0.007206 0.084399 0 4.012648 0
145
+ C C111 1 0.69568893 0.75251351 0.02035854 1 -0.018615 0 -0.0073 0.085108 0 4.022592 0
146
+ C C112 1 0.63050342 0.48671976 0.30067839 1 -0.036881 0 -0.097311 -0.150063 0 3.998389 0
147
+ C C113 1 0.80044806 0.83544376 0.07180559 1 -0.044759 0 -0.092578 -0.144453 0 3.981228 0
148
+ C C114 1 0.60866415 0.45284357 0.36992197 1 -0.048288 0 -0.097028 -0.081991 0 4.066629 0
149
+ C C115 1 0.80834407 0.88899014 0.00991402 1 -0.08738 0 -0.095365 -0.075876 0 4.059223 0
150
+ C C116 1 0.59891930 0.51618592 0.44760078 1 -0.05573 0 -0.102963 -0.163536 0 4.002824 0
151
+ C C117 1 0.71259372 0.86093701 0.89647306 1 -0.06648 0 -0.102665 -0.164789 0 4.008125 0
152
+ C C118 1 0.74359139 0.62250461 0.22042834 1 0.010775 0 -0.090322 -0.173426 0 3.967017 0
153
+ C C119 1 0.58880470 0.69131076 0.09151191 1 -0.069449 0 -0.098233 -0.186356 0 3.99508 0
154
+ C C120 1 0.75671637 0.65490344 0.14509905 1 -0.026824 0 -0.00649 0.047621 0 4.00235 0
155
+ C C121 1 0.56675103 0.64665340 0.15466674 1 -0.031406 0 -0.013945 0.035685 0 4.035825 0
156
+ C C122 1 0.68256993 0.69927150 0.08753856 1 0.003189 0 -0.010425 0.021263 0 3.978553 0
157
+ C C123 1 0.65332654 0.61966552 0.22883579 1 0.017437 0 -0.010818 0.021121 0 3.983582 0
158
+ C C124 1 0.97893046 0.94190405 0.81395556 1 -0.0134 0 -0.107383 -0.102165 0 4.100358 0
159
+ C C125 1 0.96135111 0.03274139 0.82032900 1 -0.055604 0 -0.107744 -0.100953 0 4.103679 0
160
+ C C126 1 0.29494479 0.04108885 0.21461267 1 -0.080783 0 -0.241069 -0.417588 0 3.979962 0
161
+ C C127 1 0.47116664 0.98462975 0.78423730 1 -0.081794 0 -0.243443 -0.421933 0 3.986869 0
162
+ C C128 1 0.59394078 0.68198049 0.53479015 1 -0.06783 0 -0.238248 -0.412918 0 3.98661 0
163
+ C C129 1 0.50335749 0.74623954 0.72088664 1 -0.018084 0 -0.238073 -0.411515 0 3.981398 0
164
+ N N130 1 0.00938503 0.67334905 0.88085891 1 -0.790541 0 -0.274125 -0.170745 0 3.566643 0
165
+ N N131 1 0.97101462 0.32984862 0.95445701 1 -0.795566 0 -0.287228 -0.184509 0 3.658911 0
166
+ N N132 1 0.01481655 0.38844277 0.18267615 1 -0.800531 0 -0.271163 -0.170094 0 3.55992 0
167
+ N N133 1 0.03783879 0.48179473 0.85822462 1 -0.817961 0 -0.286603 -0.186945 0 3.654159 0
168
+ N N134 1 0.88137764 0.56546181 0.00220186 1 -0.782005 0 -0.285885 -0.188036 0 3.641244 0
169
+ N N135 1 0.30013524 0.57272024 0.13699011 1 -0.805778 0 -0.273527 -0.176975 0 3.557414 0
170
+ N N136 1 0.16766462 0.64651069 0.20721386 1 -0.764482 0 -0.270483 -0.166904 0 3.59019 0
171
+ N N137 1 0.71063896 0.36693104 0.80168477 1 -0.767761 0 -0.265936 -0.16308 0 3.515029 0
172
+ N N138 1 0.91056120 0.52379949 0.07890633 1 -0.801725 0 -0.289455 -0.187013 0 3.650537 0
173
+ N N139 1 0.27875657 0.62538423 0.07035793 1 -0.787397 0 -0.276461 -0.169609 0 3.569046 0
174
+ N N140 1 0.13564735 0.68748793 0.12973009 1 -0.790724 0 -0.279018 -0.170902 0 3.603492 0
175
+ N N141 1 0.73300038 0.32193375 0.87644175 1 -0.798664 0 -0.267147 -0.169214 0 3.510165 0
176
+ N N142 1 0.13124681 0.44672616 0.24143642 1 -0.785519 0 -0.274174 -0.179828 0 3.556339 0
177
+ N N143 1 0.92026165 0.42899652 0.79152431 1 -0.782261 0 -0.28518 -0.182877 0 3.626978 0
178
+ N N144 1 0.89277482 0.62267902 0.82825537 1 -0.800827 0 -0.271533 -0.177286 0 3.548116 0
179
+ N N145 1 0.08761549 0.38126405 0.01417563 1 -0.790977 0 -0.282405 -0.185159 0 3.635448 0
180
+ N N146 1 0.58233691 0.13324125 0.51598030 1 0.406367 0 0.064032 0.52757 0 4.225969 0
181
+ N N147 1 0.20589231 0.89119529 0.48706048 1 0.420582 0 0.061943 0.526319 0 4.219829 0
182
+ O O148 1 0.67230421 0.12251273 0.57476400 1 -0.446047 0 -0.104482 -0.304939 0 1.903602 0
183
+ O O149 1 0.57096877 0.18836644 0.46457959 1 -0.454894 0 -0.120623 -0.331642 0 1.913753 0
184
+ O O150 1 0.21840135 0.82595599 0.52417726 1 -0.452433 0 -0.12375 -0.32769 0 1.893275 0
185
+ O O151 1 0.11786653 0.90741554 0.44266747 1 -0.431853 0 -0.112395 -0.304493 0 1.858293 0
qmof_database/relaxed_structures/qmof-49f5ae1.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH6C5S4I
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.58794486
5
+ _cell_length_b 7.58787607
6
+ _cell_length_c 10.33366937
7
+ _cell_angle_alpha 98.69450003
8
+ _cell_angle_beta 98.69315621
9
+ _cell_angle_gamma 118.46449812
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH6C5S4I
12
+ _chemical_formula_sum 'Cu2 H12 C10 S8 I2'
13
+ _cell_volume 499.69593270
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.96127308 0.96127341 0.61731292 1 0 0.127375 0 2.317741 0 0 0.061968 0 2.804362 0 0 0.071679 0 2.754028 0 0 0.217762 0.056671 0 2.838404 0
49
+ Cu Cu1 1 0.03872665 0.03872444 0.38268766 1 0 0.127378 0 2.317622 0 0 0.061955 0 2.804252 0 0 0.071753 0 2.753927 0 0 0.217737 0.056686 0 2.838176 0
50
+ H H2 1 0.45581408 0.77700899 0.59542828 1 0 0.122793 0 0.98126 0 0 0.138493 0 1.047165 0 0 0.140565 0 1.04688 0 0 0.079662 0.13687 0 1.047639 0
51
+ H H3 1 0.22299296 0.54418169 0.40457105 1 0 0.122813 0 0.981262 0 0 0.13849 0 1.047182 0 0 0.14056 0 1.046899 0 0 0.079661 0.136867 0 1.047654 0
52
+ H H4 1 0.54418672 0.22299354 0.40457005 1 0 0.122814 0 0.981264 0 0 0.138521 0 1.047152 0 0 0.140592 0 1.046865 0 0 0.079676 0.136897 0 1.047623 0
53
+ H H5 1 0.77700891 0.45580994 0.59543101 1 0 0.122805 0 0.981312 0 0 0.138508 0 1.047203 0 0 0.14058 0 1.046917 0 0 0.079669 0.136885 0 1.047677 0
54
+ H H6 1 0.41619223 0.91219386 0.73806672 1 0 0.116108 0 1.001468 0 0 0.130032 0 1.072865 0 0 0.131629 0 1.073262 0 0 0.078718 0.129047 0 1.072561 0
55
+ H H7 1 0.08781407 0.58380710 0.26193413 1 0 0.116101 0 1.001554 0 0 0.130058 0 1.072906 0 0 0.131656 0 1.073302 0 0 0.078735 0.129073 0 1.072602 0
56
+ H H8 1 0.58380564 0.08780556 0.26193190 1 0 0.116158 0 1.001448 0 0 0.130065 0 1.072855 0 0 0.131665 0 1.073248 0 0 0.078711 0.129079 0 1.07255 0
57
+ H H9 1 0.91218910 0.41619229 0.73806895 1 0 0.11609 0 1.001567 0 0 0.130054 0 1.072917 0 0 0.131652 0 1.073314 0 0 0.078712 0.129072 0 1.072614 0
58
+ H H10 1 0.51186577 0.04109567 0.61256027 1 0 0.131838 0 0.968111 0 0 0.154551 0 1.022679 0 0 0.156098 0 1.023147 0 0 0.088224 0.153436 0 1.022301 0
59
+ H H11 1 0.95890781 0.48813818 0.38744247 1 0 0.131855 0 0.968082 0 0 0.154564 0 1.022651 0 0 0.156111 0 1.023118 0 0 0.08822 0.153446 0 1.022279 0
60
+ H H12 1 0.48812784 0.95890064 0.38743848 1 0 0.131819 0 0.968153 0 0 0.154556 0 1.022678 0 0 0.156104 0 1.023144 0 0 0.088214 0.153436 0 1.022312 0
61
+ H H13 1 0.04109402 0.51186120 0.61256143 1 0 0.131872 0 0.968129 0 0 0.15459 0 1.022672 0 0 0.156137 0 1.023138 0 0 0.088226 0.153466 0 1.022319 0
62
+ C C14 1 0.57698372 0.57699072 0.98197069 1 0 -0.088195 0 3.819534 0 0 -0.077193 0 4.104937 0 0 -0.073587 0 4.121368 0 0 -0.041269 -0.080515 0 4.095875 0
63
+ C C15 1 0.42302231 0.42302729 0.01803385 1 0 -0.088252 0 3.81937 0 0 -0.077281 0 4.104811 0 0 -0.073733 0 4.121299 0 0 -0.04131 -0.080601 0 4.095753 0
64
+ C C16 1 0.74620922 0.85066651 0.85221917 1 0 -0.082317 0 3.785231 0 0 -0.069225 0 4.069961 0 0 -0.067356 0 4.088967 0 0 -0.03253 -0.070992 0 4.05795 0
65
+ C C17 1 0.14933567 0.25378525 0.14777828 1 0 -0.082275 0 3.785174 0 0 -0.069115 0 4.069742 0 0 -0.067246 0 4.088776 0 0 -0.032478 -0.070885 0 4.057716 0
66
+ C C18 1 0.25378788 0.14933138 0.14777628 1 0 -0.082372 0 3.785265 0 0 -0.069217 0 4.06987 0 0 -0.067349 0 4.088885 0 0 -0.032517 -0.070987 0 4.057841 0
67
+ C C19 1 0.85066062 0.74621108 0.85221884 1 0 -0.08234 0 3.785161 0 0 -0.069166 0 4.06973 0 0 -0.067309 0 4.088794 0 0 -0.032492 -0.070937 0 4.057724 0
68
+ C C20 1 0.51158308 0.92687207 0.66606730 1 0 -0.334619 0 3.595669 0 0 -0.402534 0 3.833387 0 0 -0.40467 0 3.838923 0 0 -0.242001 -0.401181 0 3.829604 0
69
+ C C21 1 0.07313165 0.48841212 0.33393389 1 0 -0.334715 0 3.59589 0 0 -0.40263 0 3.833613 0 0 -0.404767 0 3.839156 0 0 -0.24204 -0.401277 0 3.829798 0
70
+ C C22 1 0.48841559 0.07312890 0.33393062 1 0 -0.334687 0 3.595773 0 0 -0.40261 0 3.833478 0 0 -0.404739 0 3.83901 0 0 -0.242007 -0.401266 0 3.829691 0
71
+ C C23 1 0.92686702 0.51158106 0.66606798 1 0 -0.334706 0 3.59597 0 0 -0.402664 0 3.833672 0 0 -0.404798 0 3.839203 0 0 -0.242033 -0.401305 0 3.829857 0
72
+ S S24 1 0.77783368 0.03226905 0.75881349 1 0 0.125423 0 2.905994 0 0 0.136047 0 3.3345 0 0 0.13725 0 3.323575 0 0 -0.006118 0.135656 0 3.342554 0
73
+ S S25 1 0.96773573 0.22216164 0.24118619 1 0 0.125482 0 2.906105 0 0 0.136098 0 3.334581 0 0 0.137278 0 3.323686 0 0 -0.006097 0.135709 0 3.342569 0
74
+ S S26 1 0.22216688 0.96773039 0.24118253 1 0 0.125469 0 2.906026 0 0 0.136077 0 3.334523 0 0 0.137257 0 3.323622 0 0 -0.006091 0.135687 0 3.342511 0
75
+ S S27 1 0.03226589 0.77783467 0.75881249 1 0 0.125541 0 2.90603 0 0 0.136157 0 3.33451 0 0 0.137364 0 3.323582 0 0 -0.00605 0.135769 0 3.342563 0
76
+ S S28 1 0.57525292 0.79991133 0.95722051 1 0 0.089912 0 2.559315 0 0 0.083034 0 2.909281 0 0 0.079396 0 2.913777 0 0 0.048024 0.084743 0 2.909039 0
77
+ S S29 1 0.20009143 0.42474508 0.04277935 1 0 0.089952 0 2.559197 0 0 0.083054 0 2.909199 0 0 0.079428 0 2.913711 0 0 0.048037 0.084758 0 2.90896 0
78
+ S S30 1 0.42474684 0.20009434 0.04277322 1 0 0.089952 0 2.559181 0 0 0.083084 0 2.909131 0 0 0.079457 0 2.913644 0 0 0.048022 0.08479 0 2.908888 0
79
+ S S31 1 0.79990242 0.57525432 0.95722172 1 0 0.089947 0 2.559241 0 0 0.083057 0 2.909188 0 0 0.07942 0 2.913681 0 0 0.048013 0.084766 0 2.908949 0
80
+ I I32 1 0.29491909 0.29491098 0.61291104 1 0 -0.377527 0 1.51965 0 0 -0.325709 0 1.927494 0 0 -0.344058 0 1.897604 0 0 -0.204498 -0.311453 0 1.948518 0
81
+ I I33 1 0.70508807 0.70508060 0.38709741 1 0 -0.377494 0 1.519642 0 0 -0.325666 0 1.927468 0 0 -0.344019 0 1.897583 0 0 -0.204492 -0.311411 0 1.948481 0
qmof_database/relaxed_structures/qmof-4b067b3.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH10C14NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.68264649
5
+ _cell_length_b 11.07011694
6
+ _cell_length_c 16.82996120
7
+ _cell_angle_alpha 77.43967899
8
+ _cell_angle_beta 84.11097525
9
+ _cell_angle_gamma 73.43695622
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH10C14NO5
12
+ _chemical_formula_sum 'Al2 H20 C28 N2 O10'
13
+ _cell_volume 1163.72225856
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 0.49116638 0.50503919 0.49557517 1 2.503362 0 0.397852 1.638378 0 2.585204 0
35
+ Al Al1 1 0.99081104 0.50440410 0.49610201 1 2.502719 0 0.39857 1.636434 0 2.58064 0
36
+ H H2 1 0.17785648 0.66269275 0.44119477 1 0.631004 0 0.353656 0.42967 0 0.852936 0
37
+ H H3 1 0.80739663 0.34477255 0.54346634 1 0.645933 0 0.342984 0.414038 0 0.888781 0
38
+ H H4 1 0.92135669 0.41542852 0.74284346 1 0.085739 0 0.107884 0.109405 0 1.010041 0
39
+ H H5 1 0.84763312 0.42281131 0.89127326 1 0.090737 0 0.106129 0.109934 0 1.016091 0
40
+ H H6 1 0.37588259 0.57258331 0.88677195 1 0.075959 0 0.106438 0.113527 0 1.004848 0
41
+ H H7 1 0.61372326 0.43329559 0.10549313 1 0.076892 0 0.106252 0.112627 0 1.006613 0
42
+ H H8 1 0.13877717 0.58574464 0.10173821 1 0.113103 0 0.106513 0.109284 0 1.015922 0
43
+ H H9 1 0.06259845 0.59371561 0.24996645 1 0.074354 0 0.108624 0.110711 0 1.007532 0
44
+ H H10 1 0.90759275 0.74456567 0.60319881 1 0.073641 0 0.1069 0.114543 0 1.036543 0
45
+ H H11 1 0.08740433 0.84351887 0.68093952 1 0.042127 0 0.103307 0.101282 0 0.999909 0
46
+ H H12 1 0.64318512 0.21048971 0.60990992 1 0.078361 0 0.10725 0.107921 0 1.032615 0
47
+ H H13 1 0.95397330 0.07751767 0.68476533 1 0.065795 0 0.105651 0.103599 0 0.982891 0
48
+ H H14 1 0.16569011 0.13249318 0.44592736 1 0.062212 0 0.113092 0.119416 0 0.980736 0
49
+ H H15 1 0.28666531 0.89631918 0.44860611 1 0.095792 0 0.110045 0.11312 0 0.991647 0
50
+ H H16 1 0.57907079 0.61497433 0.77050154 1 0.029938 0 0.089016 0.127053 0 1.008162 0
51
+ H H17 1 0.44628207 0.66539874 0.67735341 1 0.042233 0 0.093601 0.133405 0 1.004993 0
52
+ H H18 1 0.61308609 0.51029878 0.70005101 1 0.092241 0 0.101569 0.151993 0 1.00448 0
53
+ H H19 1 0.37277975 0.49493516 0.29164209 1 0.07859 0 0.100456 0.149662 0 1.008756 0
54
+ H H20 1 0.54221479 0.34065999 0.31485034 1 0.046303 0 0.096293 0.140237 0 0.987095 0
55
+ H H21 1 0.41080252 0.38973515 0.22134239 1 0.026114 0 0.089438 0.126577 0 1.007326 0
56
+ C C22 1 0.62902982 0.72973575 0.50474154 1 1.578338 0 0.275489 0.656139 0 4.070924 0
57
+ C C23 1 0.77398151 0.52113205 0.34961046 1 1.560004 0 0.266533 0.646155 0 4.089599 0
58
+ C C24 1 0.35212125 0.27535851 0.50171504 1 1.607708 0 0.2735 0.652293 0 4.08102 0
59
+ C C25 1 0.20952506 0.48732893 0.64282217 1 1.549485 0 0.263558 0.637994 0 4.096893 0
60
+ C C26 1 0.18650406 0.49114695 0.73143421 1 -0.01452 0 -0.013987 -0.107833 0 3.908841 0
61
+ C C27 1 0.01930308 0.44987854 0.77553144 1 -0.035846 0 -0.07928 -0.075247 0 4.009057 0
62
+ C C28 1 0.97783449 0.45381540 0.85724677 1 -0.008829 0 -0.089899 -0.155871 0 3.972436 0
63
+ C C29 1 0.10737614 0.50034300 0.89669761 1 0.315118 0 0.088759 0.180564 0 4.063727 0
64
+ C C30 1 0.27767123 0.53833028 0.85373089 1 -0.047386 0 -0.083483 -0.210641 0 3.90215 0
65
+ C C31 1 0.32067045 0.53580909 0.77084346 1 0.035957 0 0.004818 0.176641 0 3.93357 0
66
+ C C32 1 0.71055882 0.46834104 0.13865266 1 -0.047139 0 -0.083476 -0.210758 0 3.900659 0
67
+ C C33 1 0.88047632 0.50708799 0.09590550 1 0.327957 0 0.086907 0.178027 0 4.066565 0
68
+ C C34 1 0.00865801 0.55435026 0.13554766 1 -0.037469 0 -0.088783 -0.154386 0 3.971694 0
69
+ C C35 1 0.96582756 0.55857470 0.21717861 1 0.004955 0 -0.080241 -0.076296 0 4.007247 0
70
+ C C36 1 0.79875823 0.51677562 0.26103506 1 -0.007863 0 -0.012678 -0.104903 0 3.901808 0
71
+ C C37 1 0.66629651 0.47101409 0.22148299 1 -0.01017 0 0.007658 0.179921 0 3.928819 0
72
+ C C38 1 0.55965503 0.86678215 0.51415042 1 -0.114287 0 -0.006905 -0.087082 0 3.937607 0
73
+ C C39 1 0.67516672 0.92167094 0.55694640 1 0.001757 0 0.001221 0.059157 0 3.942575 0
74
+ C C40 1 0.37517097 0.94139054 0.47826135 1 0.020242 0 -0.079466 -0.089912 0 4.006506 0
75
+ C C41 1 0.85244783 0.84712501 0.60242683 1 -0.013164 0 -0.088834 -0.128707 0 3.957216 0
76
+ C C42 1 0.95240268 0.90271439 0.64624773 1 -0.006677 0 -0.089801 -0.075974 0 4.029387 0
77
+ C C43 1 0.42048530 0.13235966 0.51320288 1 -0.052743 0 -0.005433 -0.079238 0 3.935387 0
78
+ C C44 1 0.30642601 0.07382702 0.47713353 1 -0.005636 0 -0.079048 -0.091878 0 3.999726 0
79
+ C C45 1 0.60152955 0.05722378 0.55746842 1 0.024473 0 0.002038 0.061678 0 3.945913 0
80
+ C C46 1 0.70531758 0.10994299 0.60539798 1 -0.112366 0 -0.092351 -0.141367 0 3.988995 0
81
+ C C47 1 0.87749443 0.03486968 0.64825866 1 0.020169 0 -0.089053 -0.076236 0 4.041113 0
82
+ C C48 1 0.49975781 0.58399132 0.72789203 1 -0.064084 0 -0.241105 -0.419292 0 3.947844 0
83
+ C C49 1 0.48806377 0.42165437 0.26415064 1 -0.047903 0 -0.240189 -0.417372 0 3.950923 0
84
+ N N50 1 0.07954297 0.51242209 0.97925287 1 -0.48396 0 -0.149674 -0.137503 0 3.270654 0
85
+ N N51 1 0.90911511 0.49489242 0.01342216 1 -0.482553 0 -0.14858 -0.133388 0 3.274292 0
86
+ O O52 1 0.48516538 0.67465764 0.50536329 1 -1.268578 0 -0.234693 -0.600118 0 2.355716 0
87
+ O O53 1 0.93900571 0.51438403 0.38445987 1 -1.257899 0 -0.239525 -0.599378 0 2.346637 0
88
+ O O54 1 0.15635579 0.32927883 0.50310489 1 -1.260307 0 -0.231521 -0.59097 0 2.337196 0
89
+ O O55 1 0.39063003 0.47453811 0.60783677 1 -1.257657 0 -0.235433 -0.591035 0 2.374575 0
90
+ O O56 1 0.49440383 0.33401390 0.48946944 1 -1.266973 0 -0.233437 -0.598571 0 2.37809 0
91
+ O O57 1 0.04315155 0.49585302 0.60823806 1 -1.255983 0 -0.23984 -0.59708 0 2.357347 0
92
+ O O58 1 0.82362412 0.67799470 0.49437467 1 -1.264874 0 -0.23205 -0.59281 0 2.353005 0
93
+ O O59 1 0.59255209 0.53260495 0.38423248 1 -1.268176 0 -0.235215 -0.592572 0 2.366921 0
94
+ O O60 1 0.21889125 0.57021127 0.45984980 1 -1.434293 0 -0.447504 -0.983119 0 2.185357 0
95
+ O O61 1 0.76309248 0.43813502 0.53227772 1 -1.451975 0 -0.450518 -0.981847 0 2.191546 0
qmof_database/relaxed_structures/qmof-5264930.cif ADDED
@@ -0,0 +1,469 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2Fe2H97C97(N2O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.05265582
5
+ _cell_length_b 20.22992818
6
+ _cell_length_c 27.06160177
7
+ _cell_angle_alpha 86.97080536
8
+ _cell_angle_beta 81.22666471
9
+ _cell_angle_gamma 69.66342442
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2Fe2H97C97(N2O3)4
12
+ _chemical_formula_sum 'Zn4 Fe4 H194 C194 N16 O24'
13
+ _cell_volume 7129.24539799
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 0.70213061 0.19172869 0.24182432 1 1.24206 0.000147 0.688787 0.731799 0.000165 2.430279 0.0
35
+ Zn Zn1 1 0.10595509 0.19166258 0.75820548 1 1.243904 0.000148 0.688677 0.731149 0.000165 2.43072 0.0
36
+ Zn Zn2 1 0.83493140 0.75988010 0.24891149 1 1.217928 0.000131 0.642342 0.741973 0.000144 2.49216 0.0
37
+ Zn Zn3 1 0.40529635 0.75975855 0.75106073 1 1.217755 0.000131 0.642461 0.7417 0.000145 2.49299 0.0
38
+ Fe Fe4 1 0.53669080 0.68920115 0.98506445 1 1.56365 3.89736 0.858183 1.068148 4.471275 2.982806 3.844
39
+ Fe Fe5 1 0.77365941 0.68933742 0.01496642 1 1.565388 3.89713 0.857951 1.067637 4.472474 2.984715 3.844
40
+ Fe Fe6 1 0.74893690 0.26136550 0.48262767 1 1.567178 3.897593 0.851723 1.073563 4.478472 2.982166 3.844
41
+ Fe Fe7 1 0.98977615 0.26142470 0.51727764 1 1.570827 3.896954 0.851924 1.073436 4.472986 2.983695 3.844
42
+ H H8 1 0.94480421 0.75545842 0.16791689 1 0.55329 -2e-06 0.253211 0.341231 -1.3e-05 0.980862 0.0
43
+ H H9 1 0.29992765 0.75531099 0.83206227 1 0.547229 -2e-06 0.253167 0.340897 -1.3e-05 0.981329 0.0
44
+ H H10 1 0.49530244 0.59037017 0.89349688 1 0.079969 0.000483 0.120038 0.083551 -5.5e-05 0.924281 0.0
45
+ H H11 1 0.91370260 0.59068245 0.10662669 1 0.06929 0.000486 0.120145 0.08442 -5.4e-05 0.924616 0.0
46
+ H H12 1 0.68647610 0.62909343 0.89025654 1 0.066813 0.000613 0.113858 0.070008 -2.8e-05 0.966567 0.0
47
+ H H13 1 0.68384512 0.62935885 0.10973226 1 0.047577 0.000621 0.113727 0.070446 -2.7e-05 0.965862 0.0
48
+ H H14 1 0.53316581 0.65337909 0.81584137 1 0.055058 -3.3e-05 0.093595 0.108799 -0.000119 1.012042 0.0
49
+ H H15 1 0.81284666 0.65370531 0.18413656 1 0.075496 -3.6e-05 0.093354 0.108349 -0.000119 1.011664 0.0
50
+ H H16 1 0.63769443 0.68436785 0.80776006 1 0.022509 7.3e-05 0.094483 0.096676 -4.8e-05 0.998189 0.0
51
+ H H17 1 0.67730027 0.68477642 0.19226451 1 0.040326 7e-05 0.094501 0.09695 -4.9e-05 0.998483 0.0
52
+ H H18 1 0.68329647 0.57159661 0.76125074 1 0.019322 0.000691 0.087448 0.080139 0.000265 0.997173 0.0
53
+ H H19 1 0.74451770 0.57207857 0.23881455 1 -0.015157 0.000704 0.087176 0.080281 0.000264 0.99782 0.0
54
+ H H20 1 0.76285899 0.56318593 0.80765632 1 0.015177 7.1e-05 0.082968 0.073134 2e-06 1.014035 0.0
55
+ H H21 1 0.67333136 0.56357056 0.19246037 1 0.035029 7e-05 0.082906 0.072873 1e-06 1.014883 0.0
56
+ H H22 1 0.70954714 0.45872904 0.81065663 1 0.005495 0.000687 0.08673 0.07839 0.000259 0.994527 0.0
57
+ H H23 1 0.83113656 0.45911489 0.18942843 1 0.042036 0.00068 0.087199 0.078638 0.000259 0.994986 0.0
58
+ H H24 1 0.57900510 0.51276542 0.81514250 1 0.035006 7.3e-05 0.087857 0.079411 1e-06 0.983163 0.0
59
+ H H25 1 0.90761133 0.51312407 0.18494007 1 0.017066 7.4e-05 0.087744 0.078514 1e-06 0.983271 0.0
60
+ H H26 1 0.61889783 0.46605967 0.89826008 1 0.020885 0.000249 0.090638 0.084915 -7e-06 0.989931 0.0
61
+ H H27 1 0.91451997 0.46635334 0.10183369 1 0.030213 0.000248 0.090778 0.084572 -7e-06 0.99021 0.0
62
+ H H28 1 0.72141761 0.49931679 0.89387827 1 0.018605 0.000198 0.088303 0.085935 -1.3e-05 1.010271 0.0
63
+ H H29 1 0.77874177 0.49963024 0.10617507 1 0.026469 0.000199 0.088274 0.085481 -1.2e-05 1.010066 0.0
64
+ H H30 1 0.51150437 0.76601059 0.84507325 1 0.133532 0.008718 0.119583 0.088413 0.003247 1.0363 0.005
65
+ H H31 1 0.72165779 0.76642694 0.15488929 1 0.135315 0.008725 0.119042 0.088428 0.00325 1.035802 0.005
66
+ H H32 1 0.41560468 0.87722673 0.83903299 1 0.082644 0.000502 0.103105 0.104532 0.00012 1.056672 0.0
67
+ H H33 1 0.70682952 0.87756737 0.16080410 1 0.083585 0.000503 0.103097 0.104271 0.000121 1.057441 0.0
68
+ H H34 1 0.28839604 0.01644472 0.96574628 1 0.060177 0.000724 0.098673 0.096603 0.000217 1.046248 0.0
69
+ H H35 1 0.69489054 0.01655639 0.03401682 1 0.053035 0.000723 0.098525 0.096387 0.000216 1.046022 0.0
70
+ H H36 1 0.18953344 0.19107344 0.85686199 1 0.07716 1.2e-05 0.114478 0.077783 -1.8e-05 0.993985 0.0
71
+ H H37 1 0.61915021 0.19133991 0.14316287 1 0.076382 1.2e-05 0.114493 0.077944 -1.8e-05 0.993587 0.0
72
+ H H38 1 0.28174451 0.09921667 0.91373869 1 0.064284 6.3e-05 0.107115 0.113504 -6e-06 1.002775 0.0
73
+ H H39 1 0.61879067 0.09962448 0.08614357 1 0.060178 6.4e-05 0.107251 0.113748 -6e-06 1.003112 0.0
74
+ H H40 1 0.29512661 0.94383385 0.80632209 1 0.092084 6e-06 0.106796 0.111262 -4.2e-05 1.022779 0.0
75
+ H H41 1 0.76079252 0.94400457 0.19343427 1 0.089776 6e-06 0.106957 0.11215 -4.2e-05 1.02221 0.0
76
+ H H42 1 0.20863673 0.04272464 0.75273311 1 0.13039 3.7e-05 0.119858 0.098383 5e-06 1.023471 0.0
77
+ H H43 1 0.74847915 0.04276069 0.24713209 1 0.137718 3.6e-05 0.120043 0.098948 5e-06 1.023167 0.0
78
+ H H44 1 0.21957775 0.02058030 0.04310849 1 0.023841 1.6e-05 0.085317 0.11564 -6e-06 1.004953 0.0
79
+ H H45 1 0.75948352 0.02059261 0.95667543 1 0.015998 1.5e-05 0.085566 0.115629 -6e-06 1.004206 0.0
80
+ H H46 1 0.33927916 0.03505895 0.03594738 1 0.041943 2e-05 0.082284 0.110259 -2e-06 1.009482 0.0
81
+ H H47 1 0.62528557 0.03508447 0.96381338 1 -0.000397 2e-05 0.082337 0.110269 -2e-06 1.009554 0.0
82
+ H H48 1 0.28855659 0.00825422 0.09440133 1 0.024553 -1e-06 0.0864 0.119867 -1.3e-05 1.017153 0.0
83
+ H H49 1 0.70294403 0.00809864 0.90540624 1 0.01745 -1e-06 0.086368 0.11965 -1.3e-05 1.017612 0.0
84
+ H H50 1 0.21342573 0.89784512 0.05507381 1 0.04311 0.000113 0.082992 0.114625 3.1e-05 1.003316 0.0
85
+ H H51 1 0.88839995 0.89785271 0.94483961 1 0.016158 0.000117 0.082993 0.114966 3.1e-05 1.002426 0.0
86
+ H H52 1 0.27952043 0.88709984 0.10769583 1 -0.030736 0.000193 0.081538 0.109598 6.1e-05 1.03197 0.0
87
+ H H53 1 0.83317245 0.88694048 0.89222250 1 -0.002442 0.000187 0.081249 0.109401 6.1e-05 1.032973 0.0
88
+ H H54 1 0.32699154 0.82373692 0.05894444 1 0.043239 0.000551 0.092187 0.137265 2.6e-05 1.02892 0.0
89
+ H H55 1 0.84905941 0.82369644 0.94102526 1 0.042268 0.000558 0.092415 0.137783 2.4e-05 1.028222 0.0
90
+ H H56 1 0.44542345 0.90708980 0.10137674 1 0.014569 0.000173 0.08164 0.113404 6.3e-05 1.028342 0.0
91
+ H H57 1 0.64717331 0.90703815 0.89851140 1 0.011833 0.000175 0.081702 0.113399 6.3e-05 1.028577 0.0
92
+ H H58 1 0.50187241 0.93540508 0.04488856 1 0.003572 0.000138 0.079392 0.110406 5.1e-05 1.035988 0.0
93
+ H H59 1 0.56231848 0.93552836 0.95497226 1 -0.009031 0.000141 0.079322 0.110147 5.2e-05 1.037037 0.0
94
+ H H60 1 0.50560400 0.84668830 0.05131513 1 0.073127 0.000356 0.09044 0.134328 -0.000279 1.028585 0.0
95
+ H H61 1 0.64724374 0.84675976 0.94860663 1 0.078222 0.000358 0.090353 0.134214 -0.000272 1.02839 0.0
96
+ H H62 1 0.61412451 0.48169895 0.97499899 1 0.080283 0.011718 0.109656 0.063323 0.00439 1.004575 0.005
97
+ H H63 1 0.90392162 0.48186233 0.02515508 1 0.058356 0.011777 0.109546 0.063284 0.004394 1.004181 0.005
98
+ H H64 1 0.63967618 0.43054416 0.05040477 1 0.024336 0.001185 0.097391 0.091845 0.000424 1.023228 0.0
99
+ H H65 1 0.92945512 0.43058074 0.94973065 1 0.045136 0.001183 0.09711 0.0914 0.000424 1.02309 0.0
100
+ H H66 1 0.50274450 0.54253723 0.18837260 1 0.073977 0.000616 0.098767 0.093376 0.000166 1.051693 0.0
101
+ H H67 1 0.95464348 0.54241142 0.81175060 1 0.016713 0.000639 0.098727 0.093102 0.000166 1.051664 0.0
102
+ H H68 1 0.54169375 0.32894684 0.25614226 1 0.166533 1.5e-05 0.121474 0.101724 -1.3e-05 0.999814 0.0
103
+ H H69 1 0.12908747 0.32897741 0.74389688 1 0.131001 1.5e-05 0.12131 0.101082 -1.4e-05 1.000032 0.0
104
+ H H70 1 0.48262381 0.44419407 0.21167944 1 0.060577 8.4e-05 0.109427 0.117917 8e-06 0.996184 0.0
105
+ H H71 1 0.07288206 0.44415791 0.78842844 1 0.071507 8.2e-05 0.109351 0.117391 9e-06 0.996481 0.0
106
+ H H72 1 0.75013954 0.36169073 0.10012930 1 0.080687 7.9e-05 0.106775 0.114033 -8e-06 0.998584 0.0
107
+ H H73 1 0.88777888 0.36166580 0.89985188 1 0.049888 8.5e-05 0.106935 0.113979 -8e-06 0.999123 0.0
108
+ H H74 1 0.79567219 0.24879253 0.14926965 1 0.148942 1.2e-05 0.119897 0.107853 -1.4e-05 1.018863 0.0
109
+ H H75 1 0.95516736 0.24880812 0.85063460 1 0.151425 1.3e-05 0.119732 0.107582 -1.4e-05 1.018839 0.0
110
+ H H76 1 0.47694142 0.64396593 0.22249155 1 0.023117 7e-06 0.083801 0.114043 -1.3e-05 1.011817 0.0
111
+ H H77 1 0.87865623 0.64382168 0.77757106 1 0.00593 7e-06 0.083395 0.113444 -1.3e-05 1.011995 0.0
112
+ H H78 1 0.36253571 0.62481219 0.22079695 1 0.008669 3.5e-05 0.082086 0.109639 3e-06 1.010318 0.0
113
+ H H79 1 0.01223254 0.62467802 0.77924800 1 0.004866 3.5e-05 0.082017 0.10929 3e-06 1.011277 0.0
114
+ H H80 1 0.35645554 0.71290898 0.22785143 1 0.032531 1.3e-05 0.091603 0.128247 -4e-06 0.9939 0.0
115
+ H H81 1 0.93017449 0.71274662 0.77221177 1 0.030312 1.3e-05 0.091315 0.127894 -4e-06 0.993616 0.0
116
+ H H82 1 0.26407003 0.66379676 0.14726742 1 0.017002 6.7e-05 0.081854 0.113375 6e-06 1.007938 0.0
117
+ H H83 1 0.07180432 0.66375366 0.85266540 1 0.030955 6.6e-05 0.081939 0.113372 6e-06 1.0065 0.0
118
+ H H84 1 0.30497048 0.71326663 0.09737215 1 0.029863 0.000645 0.08986 0.135194 7.4e-05 1.022337 0.0
119
+ H H85 1 0.98148795 0.71322241 0.90259955 1 0.031701 0.000649 0.089857 0.135367 7.4e-05 1.022391 0.0
120
+ H H86 1 0.25755201 0.75134941 0.15795138 1 0.000878 0.000273 0.085555 0.118282 9.2e-05 1.002977 0.0
121
+ H H87 1 0.99066031 0.75130468 0.84202834 1 0.030773 0.000267 0.085693 0.118198 9.2e-05 1.003047 0.0
122
+ H H88 1 0.41534843 0.78021300 0.16086650 1 0.019222 4e-05 0.085037 0.118863 2e-05 1.013483 0.0
123
+ H H89 1 0.80394701 0.78010537 0.83923926 1 0.027006 3.9e-05 0.084777 0.11886 2e-05 1.014023 0.0
124
+ H H90 1 0.47276506 0.74346156 0.10074494 1 0.053431 -1.8e-05 0.092426 0.13531 -0.000436 1.032058 0.0
125
+ H H91 1 0.78344717 0.74337194 0.89936900 1 0.052117 -2.1e-05 0.092463 0.135722 -0.000438 1.032218 0.0
126
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127
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401
+ C C367 1 0.90045980 0.08582413 0.77137203 1 -0.053887 1.4e-05 -0.024849 -0.038865 -1e-06 3.994595 0.0
402
+ C C368 1 0.51483114 0.86596298 0.26771192 1 -0.053276 1.1e-05 -0.023015 -0.03804 -2e-06 3.981324 0.0
403
+ C C369 1 0.61915600 0.86586466 0.73246106 1 -0.015879 1.1e-05 -0.023126 -0.038972 -2e-06 3.981787 0.0
404
+ C C370 1 0.49233267 0.88974375 0.21986815 1 -0.038545 1.6e-05 -0.088632 -0.087455 8e-06 3.992271 0.0
405
+ C C371 1 0.61791568 0.88956361 0.78032659 1 -0.006949 1.4e-05 -0.088006 -0.085916 7e-06 3.99137 0.0
406
+ C C372 1 0.39358602 0.93202078 0.21304611 1 -0.033064 1.4e-05 -0.094828 -0.138772 6e-06 3.99421 0.0
407
+ C C373 1 0.67435249 0.93183638 0.78716601 1 -0.065464 1.4e-05 -0.094789 -0.138883 6e-06 3.994071 0.0
408
+ C C374 1 0.31408415 0.95122364 0.25367769 1 -0.037716 5e-06 -0.00733 0.072767 1e-06 4.006867 0.0
409
+ C C375 1 0.73453937 0.95111906 0.74653469 1 -0.033293 5e-06 -0.007477 0.072658 1e-06 4.009107 0.0
410
+ C C376 1 0.33721852 0.92667317 0.30154503 1 -0.03228 1.5e-05 -0.095265 -0.140292 8e-06 3.998011 0.0
411
+ C C377 1 0.73598178 0.92662409 0.69864670 1 -0.069268 1.6e-05 -0.094585 -0.138358 8e-06 3.995613 0.0
412
+ C C378 1 0.43615811 0.88481471 0.30850565 1 -0.022183 6e-06 -0.086227 -0.086387 2e-06 3.995137 0.0
413
+ C C379 1 0.67895137 0.88475727 0.69167700 1 -0.052462 6e-06 -0.086662 -0.087716 2e-06 3.994214 0.0
414
+ C C380 1 0.62124371 0.82174397 0.27619307 1 1.558203 5.9e-05 0.19755 0.567999 2e-05 4.224069 0.0
415
+ C C381 1 0.55706821 0.82165332 0.72391975 1 1.541265 6e-05 0.197365 0.568619 2.1e-05 4.224083 0.0
416
+ C C382 1 0.60478079 0.17343308 0.32748958 1 1.524222 1.4e-05 0.191225 0.553291 3e-06 4.233193 0.0
417
+ C C383 1 0.22205546 0.17346430 0.67264248 1 1.526715 1.3e-05 0.189628 0.550139 3e-06 4.236251 0.0
418
+ C C384 1 0.54516383 0.17715640 0.37804648 1 -0.056834 0.000122 -0.021667 -0.037251 3.1e-05 4.000381 0.0
419
+ C C385 1 0.27808210 0.17726220 0.62214012 1 -0.049071 0.000119 -0.021536 -0.036302 3e-05 4.001385 0.0
420
+ C C386 1 0.53205566 0.11542650 0.39874190 1 0.050238 -8e-06 -0.08106 -0.081217 -2.9e-05 3.980958 0.0
421
+ C C387 1 0.35305107 0.11553502 0.60147774 1 0.042719 -9e-06 -0.080998 -0.081537 -2.9e-05 3.981384 0.0
422
+ C C388 1 0.47845764 0.11664187 0.44626660 1 -0.10548 5.7e-05 -0.086937 -0.126442 1.8e-05 3.983826 0.0
423
+ C C389 1 0.40552430 0.11668457 0.55396818 1 -0.123602 5.6e-05 -0.08702 -0.126552 1.7e-05 3.98461 0.0
424
+ C C390 1 0.43856193 0.17895889 0.47480659 1 -0.047009 -1.5e-05 -0.000223 0.076908 -3.7e-05 3.994426 0.0
425
+ C C391 1 0.38300608 0.17896597 0.52541254 1 0.016261 -1.4e-05 -0.000415 0.077553 -3.6e-05 3.994887 0.0
426
+ C C392 1 0.45335654 0.24041346 0.45392032 1 -0.014083 8e-06 -0.087513 -0.128071 -4e-05 3.977874 0.0
427
+ C C393 1 0.30661023 0.24041442 0.54625467 1 -0.066081 8e-06 -0.087528 -0.128874 -4.1e-05 3.977757 0.0
428
+ C C394 1 0.50494819 0.23970269 0.40579028 1 -0.011177 0.00014 -0.085361 -0.088873 2.7e-05 4.001705 0.0
429
+ C C395 1 0.25563311 0.23977773 0.59437345 1 -0.048349 0.00014 -0.085702 -0.089061 2.6e-05 4.001549 0.0
430
+ N N396 1 0.55535068 0.58833895 0.95877473 1 -1.222293 0.110877 -0.343697 -0.297821 0.054986 3.487964 0.08
431
+ N N397 1 0.85598350 0.58851784 0.04130374 1 -1.199411 0.110789 -0.343883 -0.297424 0.054947 3.488633 0.08
432
+ N N398 1 0.54467031 0.70525368 0.90851262 1 -1.199189 0.110224 -0.353216 -0.316215 0.055043 3.508301 0.079
433
+ N N399 1 0.74940689 0.70552603 0.09149809 1 -1.188562 0.110138 -0.353265 -0.31611 0.055071 3.510768 0.079
434
+ N N400 1 0.75837664 0.25003531 0.40572102 1 -1.176414 0.109215 -0.35206 -0.329065 0.054907 3.480793 0.077
435
+ N N401 1 0.99162673 0.25019117 0.59419542 1 -1.178653 0.109192 -0.352298 -0.329246 0.054833 3.478203 0.077
436
+ N N402 1 0.70284869 0.36775381 0.45882919 1 -1.184717 0.103063 -0.345343 -0.302197 0.051211 3.50541 0.076
437
+ N N403 1 0.92917208 0.36786115 0.54105812 1 -1.177845 0.103311 -0.345155 -0.303074 0.051166 3.505437 0.076
438
+ N N404 1 0.19493917 0.12056897 0.80273128 1 -1.274412 0.004112 -0.338865 -0.233606 0.001935 3.604554 0.003
439
+ N N405 1 0.68428074 0.12070945 0.19721412 1 -1.266636 0.004099 -0.338611 -0.233164 0.001929 3.603418 0.003
440
+ N N406 1 0.66922432 0.28510478 0.20358378 1 -1.272596 0.00411 -0.339315 -0.238156 0.001915 3.581415 0.003
441
+ N N407 1 0.04533256 0.28511557 0.79638009 1 -1.269337 0.004106 -0.338896 -0.236927 0.001916 3.58215 0.003
442
+ N N408 1 0.47462486 0.66752587 0.70913784 1 -1.251865 0.003872 -0.330537 -0.224299 0.001808 3.53434 0.003
443
+ N N409 1 0.85820150 0.66756897 0.29074958 1 -1.247001 0.003884 -0.330287 -0.223791 0.001815 3.534665 0.003
444
+ N N410 1 0.85715221 0.83107776 0.29433799 1 -1.265823 0.004413 -0.337287 -0.25318 0.002069 3.586789 0.003
445
+ N N411 1 0.31202676 0.83098264 0.70561535 1 -1.271898 0.004418 -0.337405 -0.253194 0.002071 3.586335 0.003
446
+ O O412 1 0.46193977 0.78818856 0.99364576 1 -1.126978 0.176058 -0.310393 -0.474737 0.085257 2.446539 0.141
447
+ O O413 1 0.74905982 0.78833419 0.00629219 1 -1.123575 0.176007 -0.310185 -0.474566 0.085235 2.447164 0.141
448
+ O O414 1 0.45832574 0.66423043 0.04454729 1 -1.112569 0.158358 -0.309776 -0.471483 0.076305 2.39207 0.125
449
+ O O415 1 0.87707399 0.66427688 0.95551783 1 -1.111475 0.15842 -0.309573 -0.471842 0.076429 2.391955 0.125
450
+ O O416 1 0.66667392 0.66627024 0.00005548 1 -1.00193 0.671274 -0.554512 -0.808785 0.32845 1.931405 0.531
451
+ O O417 1 0.75363605 0.16479831 0.48967304 1 -1.104742 0.174161 -0.305389 -0.464705 0.084428 2.419379 0.141
452
+ O O418 1 0.08169434 0.16485192 0.51032403 1 -1.11872 0.174233 -0.305535 -0.464872 0.084519 2.419391 0.141
453
+ O O419 1 0.64130821 0.29588297 0.53870254 1 -1.115155 0.163334 -0.309847 -0.47109 0.078983 2.415407 0.128
454
+ O O420 1 0.06291253 0.29600540 0.46129776 1 -1.11656 0.16342 -0.309931 -0.47081 0.078903 2.413469 0.128
455
+ O O421 1 0.87092940 0.25844764 0.49988435 1 -0.996687 0.680371 -0.552557 -0.804819 0.334129 1.923192 0.542
456
+ O O422 1 0.84291633 0.15608391 0.25854347 1 -1.17641 0.001083 -0.341025 -0.565471 0.000528 2.353095 0.001
457
+ O O423 1 0.00119988 0.15575562 0.74133695 1 -1.18166 0.00108 -0.340447 -0.565273 0.000527 2.351382 0.001
458
+ O O424 1 0.89092574 0.14626063 0.17480093 1 -1.177838 0.000289 -0.33707 -0.562073 0.000127 2.112991 0.0
459
+ O O425 1 0.96283991 0.14620413 0.82509984 1 -1.172745 0.000289 -0.337497 -0.56233 0.000126 2.110845 0.0
460
+ O O426 1 0.65415387 0.11435286 0.30758119 1 -1.175556 0.00012 -0.317174 -0.547031 2.1e-05 2.201271 0.0
461
+ O O427 1 0.23180041 0.11434445 0.69245980 1 -1.176053 0.000122 -0.316301 -0.545633 2.2e-05 2.202363 0.0
462
+ O O428 1 0.60562912 0.23212640 0.30546303 1 -1.177417 0.000339 -0.346194 -0.574784 0.000112 2.262138 0.0
463
+ O O429 1 0.16230327 0.23210384 0.69468941 1 -1.182775 0.000338 -0.345611 -0.573149 0.000111 2.263598 0.0
464
+ O O430 1 0.63807575 0.79941233 0.31915715 1 -1.190038 0.000215 -0.331194 -0.564299 8.8e-05 2.154984 0.0
465
+ O O431 1 0.56270488 0.79930613 0.68094469 1 -1.180592 0.000216 -0.330858 -0.564464 8.9e-05 2.156169 0.0
466
+ O O432 1 0.69099903 0.80975721 0.23674091 1 -1.182688 0.001022 -0.34029 -0.573181 0.000491 2.359289 0.001
467
+ O O433 1 0.49917112 0.80969410 0.76331997 1 -1.184096 0.001021 -0.340286 -0.573263 0.000491 2.358924 0.001
468
+ O O434 1 0.92772222 0.72126344 0.19066342 1 -1.234696 0.000744 -0.646588 -0.885822 0.000293 1.922011 0.001
469
+ O O435 1 0.35106626 0.72110733 0.80925594 1 -1.229219 0.00075 -0.646246 -0.885096 0.000295 1.922851 0.001
qmof_database/relaxed_structures/qmof-52d48cb.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH8C8BrN5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.62592823
5
+ _cell_length_b 7.50579888
6
+ _cell_length_c 10.37904294
7
+ _cell_angle_alpha 73.34606216
8
+ _cell_angle_beta 79.83780358
9
+ _cell_angle_gamma 83.18386751
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH8C8BrN5
12
+ _chemical_formula_sum 'Cd2 H16 C16 Br2 N10'
13
+ _cell_volume 558.77047861
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 0.31060556 0.42559520 0.16607470 1 0 0.993049 0 1.92904 0 0 0.823017 0 2.394901 0 0 0.869947 0 2.35406 0 0 0.679179 0.790352 0 2.422298 0
49
+ Cd Cd1 1 0.68938752 0.57440347 0.83392591 1 0 0.993054 0 1.929014 0 0 0.823006 0 2.3949 0 0 0.86994 0 2.354056 0 0 0.679185 0.790341 0 2.422296 0
50
+ H H2 1 0.03518442 0.22759882 0.11691061 1 0 0.284187 0 0.912893 0 0 0.276323 0 0.969906 0 0 0.281913 0 0.966406 0 0 0.277412 0.272142 0 0.972758 0
51
+ H H3 1 0.96481320 0.77239155 0.88309320 1 0 0.284198 0 0.912961 0 0 0.276341 0 0.969949 0 0 0.281932 0 0.966443 0 0 0.277412 0.272158 0 0.972802 0
52
+ H H4 1 0.20941035 0.20970414 0.00166565 1 0 0.282198 0 0.947102 0 0 0.268143 0 1.01241 0 0 0.273833 0 1.009227 0 0 0.281621 0.264004 0 1.014763 0
53
+ H H5 1 0.79058799 0.79029461 0.99833628 1 0 0.28217 0 0.947124 0 0 0.268063 0 1.012481 0 0 0.273751 0 1.009303 0 0 0.28158 0.263923 0 1.014837 0
54
+ H H6 1 0.34421187 0.29210905 0.48811729 1 0 0.078544 0 0.945039 0 0 0.087637 0 1.008868 0 0 0.089584 0 1.007381 0 0 0.111787 0.086081 0 1.010228 0
55
+ H H7 1 0.65578607 0.70789659 0.51187934 1 0 0.078543 0 0.945085 0 0 0.087587 0 1.008972 0 0 0.089533 0 1.007487 0 0 0.111786 0.086032 0 1.010332 0
56
+ H H8 1 0.28371745 0.01432147 0.69147805 1 0 0.103271 0 0.980513 0 0 0.106518 0 1.053009 0 0 0.109708 0 1.052395 0 0 0.092154 0.104137 0 1.053767 0
57
+ H H9 1 0.71628443 0.98568290 0.30852323 1 0 0.103272 0 0.980514 0 0 0.10651 0 1.05302 0 0 0.1097 0 1.052405 0 0 0.092156 0.104134 0 1.053778 0
58
+ H H10 1 0.18340036 0.72932012 0.65471394 1 0 0.081825 0 0.970236 0 0 0.092011 0 1.034327 0 0 0.093522 0 1.033813 0 0 0.096558 0.090981 0 1.03447 0
59
+ H H11 1 0.81661262 0.27067871 0.34528631 1 0 0.081843 0 0.970175 0 0 0.092022 0 1.034277 0 0 0.093533 0 1.033766 0 0 0.096552 0.09099 0 1.034423 0
60
+ H H12 1 0.15101958 0.72866160 0.41779293 1 0 0.117973 0 0.954774 0 0 0.126603 0 1.017034 0 0 0.129421 0 1.016552 0 0 0.105907 0.124579 0 1.017519 0
61
+ H H13 1 0.84898391 0.27133861 0.58221003 1 0 0.117971 0 0.954751 0 0 0.126616 0 1.016993 0 0 0.129436 0 1.016503 0 0 0.105892 0.124592 0 1.017482 0
62
+ H H14 1 0.35772682 0.97219418 0.13911664 1 0 0.081543 0 0.917009 0 0 0.098698 0 0.979106 0 0 0.099184 0 0.978846 0 0 0.105288 0.098415 0 0.979103 0
63
+ H H15 1 0.64227674 0.02780599 0.86088438 1 0 0.081423 0 0.917103 0 0 0.098666 0 0.979154 0 0 0.09915 0 0.978899 0 0 0.10527 0.098382 0 0.979152 0
64
+ H H16 1 0.13631159 0.90762130 0.18519618 1 0 0.071935 0 0.938505 0 0 0.089266 0 0.999607 0 0 0.089572 0 0.999855 0 0 0.099903 0.089011 0 0.999561 0
65
+ H H17 1 0.86369515 0.09237192 0.81480599 1 0 0.071894 0 0.938499 0 0 0.089268 0 0.999594 0 0 0.089586 0 0.999828 0 0 0.099909 0.089014 0 0.999545 0
66
+ C C18 1 0.30107518 0.16323663 0.47904505 1 0 0.132624 0 3.720131 0 0 0.102113 0 3.971932 0 0 0.108799 0 3.99169 0 0 0.042978 0.097793 0 3.958566 0
67
+ C C19 1 0.69892418 0.83676631 0.52095586 1 0 0.132568 0 3.720105 0 0 0.102083 0 3.971915 0 0 0.108769 0 3.991673 0 0 0.042967 0.097761 0 3.958551 0
68
+ C C20 1 0.26724465 0.00983976 0.59042719 1 0 -0.128496 0 3.74594 0 0 -0.143458 0 4.003272 0 0 -0.151064 0 4.025991 0 0 -0.093298 -0.138457 0 3.98793 0
69
+ C C21 1 0.73275958 0.99017014 0.40956974 1 0 -0.128362 0 3.745846 0 0 -0.143301 0 4.003139 0 0 -0.150904 0 4.025855 0 0 -0.093246 -0.138305 0 3.987802 0
70
+ C C22 1 0.21246290 0.85102673 0.56911363 1 0 0.004603 0 3.729941 0 0 -0.01324 0 3.978757 0 0 -0.009892 0 3.998869 0 0 -0.071765 -0.015018 0 3.964419 0
71
+ C C23 1 0.78754336 0.14897210 0.43088931 1 0 0.004533 0 3.730167 0 0 -0.013318 0 3.97901 0 0 -0.009972 0 3.999121 0 0 -0.07177 -0.015095 0 3.964673 0
72
+ C C24 1 0.19395209 0.84991360 0.43829120 1 0 -0.154228 0 3.697575 0 0 -0.170875 0 3.941845 0 0 -0.178887 0 3.964675 0 0 -0.082765 -0.165474 0 3.926081 0
73
+ C C25 1 0.80605405 0.15008796 0.56170827 1 0 -0.154242 0 3.697633 0 0 -0.170904 0 3.9419 0 0 -0.178914 0 3.964734 0 0 -0.082748 -0.165504 0 3.926136 0
74
+ C C26 1 0.23246215 0.00898396 0.33112907 1 0 0.23277 0 3.70367 0 0 0.236959 0 3.943701 0 0 0.244136 0 3.965591 0 0 0.120249 0.232288 0 3.928733 0
75
+ C C27 1 0.76753759 0.99101342 0.66887396 1 0 0.232661 0 3.703544 0 0 0.236886 0 3.943607 0 0 0.244062 0 3.965503 0 0 0.120198 0.232218 0 3.928632 0
76
+ C C28 1 0.22358321 0.01378087 0.18568286 1 0 0.006458 0 3.673347 0 0 -0.056533 0 3.932466 0 0 -0.052465 0 3.942948 0 0 -0.070898 -0.059375 0 3.925037 0
77
+ C C29 1 0.77641915 0.98621788 0.81431764 1 0 0.006729 0 3.673225 0 0 -0.056441 0 3.932494 0 0 -0.052382 0 3.942971 0 0 -0.070867 -0.05928 0 3.92505 0
78
+ C C30 1 0.59089049 0.62685751 0.25715635 1 0 0.496682 0 3.973761 0 0 0.456255 0 4.259579 0 0 0.48206 0 4.270649 0 0 0.304162 0.438648 0 4.251788 0
79
+ C C31 1 0.40911586 0.37314260 0.74284052 1 0 0.496658 0 3.973842 0 0 0.456206 0 4.259657 0 0 0.482004 0 4.270726 0 0 0.304198 0.438606 0 4.251866 0
80
+ C C32 1 0.89363684 0.62033341 0.24276583 1 0 0.494303 0 3.968931 0 0 0.455416 0 4.253905 0 0 0.481272 0 4.263435 0 0 0.306161 0.437589 0 4.247682 0
81
+ C C33 1 0.10636942 0.37966941 0.75722660 1 0 0.494091 0 3.96914 0 0 0.45518 0 4.254143 0 0 0.481041 0 4.263685 0 0 0.306019 0.437353 0 4.247907 0
82
+ Br Br34 1 0.32645302 0.71141963 0.93524395 1 0 -0.570333 0 0.9261 0 0 -0.507562 0 1.210518 0 0 -0.527799 0 1.189554 0 0 -0.274545 -0.493187 0 1.224529 0
83
+ Br Br35 1 0.67353999 0.28857909 0.06475858 1 0 -0.570323 0 0.926081 0 0 -0.507551 0 1.210498 0 0 -0.527794 0 1.189546 0 0 -0.274542 -0.493177 0 1.224508 0
84
+ N N36 1 0.28438968 0.16153424 0.35276664 1 0 -0.365029 0 3.262974 0 0 -0.290027 0 3.515936 0 0 -0.310687 0 3.53677 0 0 -0.333756 -0.276042 0 3.501536 0
85
+ N N37 1 0.71561251 0.83846728 0.64723233 1 0 -0.365 0 3.263094 0 0 -0.289977 0 3.516003 0 0 -0.310634 0 3.53683 0 0 -0.333726 -0.276004 0 3.501635 0
86
+ N N38 1 0.17131663 0.20112710 0.10290515 1 0 -0.621247 0 3.11718 0 0 -0.565661 0 3.357423 0 0 -0.585311 0 3.357863 0 0 -0.624539 -0.551599 0 3.356958 0
87
+ N N39 1 0.82868198 0.79886882 0.89709543 1 0 -0.621262 0 3.117256 0 0 -0.565616 0 3.357655 0 0 -0.585266 0 3.358103 0 0 -0.624496 -0.551552 0 3.357193 0
88
+ N N40 1 0.44719505 0.57007879 0.29004476 1 0 -0.584194 0 2.805428 0 0 -0.538712 0 3.081185 0 0 -0.560606 0 3.087537 0 0 -0.385374 -0.523714 0 3.076697 0
89
+ N N41 1 0.55279251 0.42990451 0.70995978 1 0 -0.583995 0 2.805885 0 0 -0.538518 0 3.081649 0 0 -0.560402 0 3.087997 0 0 -0.385355 -0.523527 0 3.077161 0
90
+ N N42 1 0.74071129 0.70514981 0.21531663 1 0 -0.461888 0 3.298794 0 0 -0.401331 0 3.552952 0 0 -0.424209 0 3.555634 0 0 -0.305677 -0.385501 0 3.550932 0
91
+ N N43 1 0.25927207 0.29485571 0.78467974 1 0 -0.461894 0 3.29898 0 0 -0.401295 0 3.553143 0 0 -0.424173 0 3.555829 0 0 -0.305682 -0.385477 0 3.551129 0
92
+ N N44 1 0.03928488 0.55832423 0.26154513 1 0 -0.576552 0 2.785884 0 0 -0.531555 0 3.061191 0 0 -0.552023 0 3.065039 0 0 -0.380742 -0.517639 0 3.058772 0
93
+ N N45 1 0.96070214 0.44168951 0.73844039 1 0 -0.576523 0 2.785488 0 0 -0.531521 0 3.060806 0 0 -0.552002 0 3.064666 0 0 -0.38069 -0.517598 0 3.058376 0
qmof_database/relaxed_structures/qmof-5db7a83.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH7C8O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.72706900
5
+ _cell_length_b 10.17720341
6
+ _cell_length_c 16.33842819
7
+ _cell_angle_alpha 96.56316818
8
+ _cell_angle_beta 89.99935667
9
+ _cell_angle_gamma 90.00078961
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH7C8O3
12
+ _chemical_formula_sum 'Ag4 H28 C32 O12'
13
+ _cell_volume 780.86351390
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.01208530 0.38237643 0.53428626 1 0 0.592549 0 1.444403 0 0 0.468965 0 1.924103 0 0 0.506239 0 1.857606 0 0 0.413385 0.442898 0 1.970096 0
49
+ Ag Ag1 1 0.51208386 0.11762566 0.46571210 1 0 0.592582 0 1.44436 0 0 0.468996 0 1.924064 0 0 0.506271 0 1.857562 0 0 0.413407 0.442929 0 1.970062 0
50
+ Ag Ag2 1 0.98791044 0.61762687 0.46571363 1 0 0.592563 0 1.444412 0 0 0.468987 0 1.924117 0 0 0.506261 0 1.857618 0 0 0.413399 0.442924 0 1.970114 0
51
+ Ag Ag3 1 0.48789919 0.88237365 0.53428569 1 0 0.592545 0 1.444355 0 0 0.468993 0 1.924057 0 0 0.50627 0 1.857556 0 0 0.413407 0.442926 0 1.970051 0
52
+ H H4 1 0.07146749 0.20695060 0.35908301 1 0 0.390055 0 0.861121 0 0 0.365854 0 0.933992 0 0 0.375332 0 0.922959 0 0 0.307962 0.359294 0 0.941537 0
53
+ H H5 1 0.57145814 0.29304888 0.64091559 1 0 0.390051 0 0.861129 0 0 0.365893 0 0.933968 0 0 0.375372 0 0.922929 0 0 0.307957 0.359332 0 0.941515 0
54
+ H H6 1 0.92853037 0.79305266 0.64091504 1 0 0.390077 0 0.861133 0 0 0.365882 0 0.933982 0 0 0.37536 0 0.922953 0 0 0.307984 0.359322 0 0.941528 0
55
+ H H7 1 0.42853760 0.70695342 0.35908362 1 0 0.390081 0 0.861096 0 0 0.365919 0 0.933919 0 0 0.375398 0 0.922881 0 0 0.307982 0.359359 0 0.941465 0
56
+ H H8 1 0.16953331 0.50908033 0.21966649 1 0 0.097852 0 0.962644 0 0 0.106956 0 1.028082 0 0 0.109534 0 1.027652 0 0 0.099758 0.104945 0 1.028772 0
57
+ H H9 1 0.66949484 0.99092723 0.78033493 1 0 0.097761 0 0.9627 0 0 0.106859 0 1.028145 0 0 0.109438 0 1.027712 0 0 0.099693 0.104851 0 1.028835 0
58
+ H H10 1 0.83050262 0.49092795 0.78033555 1 0 0.097825 0 0.96268 0 0 0.106922 0 1.028123 0 0 0.109502 0 1.027689 0 0 0.099719 0.104913 0 1.028816 0
59
+ H H11 1 0.33049456 0.00907608 0.21966557 1 0 0.097783 0 0.962709 0 0 0.106883 0 1.028145 0 0 0.10946 0 1.027714 0 0 0.099697 0.104876 0 1.028836 0
60
+ H H12 1 0.30007563 0.49513278 0.07177488 1 0 0.08021 0 0.95833 0 0 0.093472 0 1.015979 0 0 0.09602 0 1.015102 0 0 0.097682 0.09159 0 1.016809 0
61
+ H H13 1 0.80005085 0.00486412 0.92822466 1 0 0.080224 0 0.958339 0 0 0.093556 0 1.015922 0 0 0.096103 0 1.015043 0 0 0.097681 0.091671 0 1.016756 0
62
+ H H14 1 0.69993915 0.50486460 0.92822585 1 0 0.080244 0 0.958367 0 0 0.093523 0 1.015998 0 0 0.096072 0 1.015118 0 0 0.097677 0.091641 0 1.016827 0
63
+ H H15 1 0.19994066 0.99513919 0.07177584 1 0 0.080224 0 0.958374 0 0 0.093538 0 1.015972 0 0 0.096077 0 1.015102 0 0 0.097674 0.091653 0 1.016806 0
64
+ H H16 1 0.64966930 0.32473532 0.01283325 1 0 0.077565 0 0.978266 0 0 0.086807 0 1.045371 0 0 0.089249 0 1.0447 0 0 0.093841 0.085056 0 1.045904 0
65
+ H H17 1 0.14967037 0.17525572 0.98716455 1 0 0.077611 0 0.978124 0 0 0.086871 0 1.045209 0 0 0.089311 0 1.044539 0 0 0.093873 0.08512 0 1.045743 0
66
+ H H18 1 0.35032432 0.67525609 0.98716525 1 0 0.077552 0 0.978169 0 0 0.086813 0 1.045255 0 0 0.089254 0 1.044584 0 0 0.093857 0.085062 0 1.045789 0
67
+ H H19 1 0.85032537 0.82474562 0.01283643 1 0 0.077583 0 0.978126 0 0 0.08686 0 1.045193 0 0 0.0893 0 1.044522 0 0 0.09388 0.085108 0 1.045725 0
68
+ H H20 1 0.85065023 0.16584846 0.10198810 1 0 0.077895 0 0.981855 0 0 0.088057 0 1.045861 0 0 0.090132 0 1.046024 0 0 0.094393 0.08649 0 1.045966 0
69
+ H H21 1 0.35064888 0.33414675 0.89801056 1 0 0.077813 0 0.981895 0 0 0.087976 0 1.045917 0 0 0.090051 0 1.04608 0 0 0.094336 0.086408 0 1.046023 0
70
+ H H22 1 0.14934340 0.83414098 0.89800967 1 0 0.077832 0 0.981889 0 0 0.088005 0 1.045896 0 0 0.09008 0 1.04606 0 0 0.094367 0.086436 0 1.046002 0
71
+ H H23 1 0.64934897 0.66585360 0.10199036 1 0 0.077836 0 0.981877 0 0 0.087989 0 1.045908 0 0 0.090064 0 1.046073 0 0 0.094344 0.086419 0 1.046016 0
72
+ H H24 1 0.70869701 0.17584410 0.24825587 1 0 0.101407 0 0.943699 0 0 0.11374 0 1.002764 0 0 0.116975 0 1.001099 0 0 0.102468 0.111394 0 1.004138 0
73
+ H H25 1 0.20868621 0.32415820 0.75174432 1 0 0.101446 0 0.943592 0 0 0.11373 0 1.002721 0 0 0.116965 0 1.001054 0 0 0.10241 0.111383 0 1.004094 0
74
+ H H26 1 0.29130508 0.82414929 0.75174215 1 0 0.101395 0 0.943617 0 0 0.113695 0 1.002722 0 0 0.116931 0 1.001055 0 0 0.102409 0.111345 0 1.0041 0
75
+ H H27 1 0.79131165 0.67584314 0.24825667 1 0 0.101423 0 0.943638 0 0 0.113719 0 1.002752 0 0 0.116955 0 1.001087 0 0 0.102412 0.111372 0 1.004126 0
76
+ H H28 1 0.16129605 0.41377337 0.34490050 1 0 0.058508 0 0.951205 0 0 0.065548 0 1.023498 0 0 0.067518 0 1.020362 0 0 0.106837 0.063855 0 1.026319 0
77
+ H H29 1 0.66128001 0.08622567 0.65509901 1 0 0.058536 0 0.951243 0 0 0.065548 0 1.023509 0 0 0.067528 0 1.020367 0 0 0.106828 0.063853 0 1.026331 0
78
+ H H30 1 0.83871239 0.58622791 0.65509681 1 0 0.058517 0 0.951212 0 0 0.065535 0 1.023518 0 0 0.067509 0 1.020376 0 0 0.106811 0.06384 0 1.026339 0
79
+ H H31 1 0.33871150 0.91377666 0.34490265 1 0 0.058525 0 0.951304 0 0 0.065548 0 1.023595 0 0 0.067522 0 1.020456 0 0 0.106817 0.063855 0 1.026414 0
80
+ C C32 1 0.43095455 0.34371213 0.24326001 1 0 0.041401 0 3.737116 0 0 0.062122 0 3.965676 0 0 0.060709 0 3.990604 0 0 -0.018486 0.062933 0 3.948781 0
81
+ C C33 1 0.93093455 0.15629347 0.75674089 1 0 0.041532 0 3.737272 0 0 0.062112 0 3.965941 0 0 0.060706 0 3.990872 0 0 -0.018556 0.062921 0 3.949045 0
82
+ C C34 1 0.56906234 0.65628922 0.75674159 1 0 0.041553 0 3.73711 0 0 0.062205 0 3.965718 0 0 0.060795 0 3.990647 0 0 -0.018578 0.06301 0 3.948822 0
83
+ C C35 1 0.06906330 0.84370982 0.24325900 1 0 0.041534 0 3.737182 0 0 0.062143 0 3.96586 0 0 0.060734 0 3.990789 0 0 -0.01858 0.062951 0 3.948966 0
84
+ C C36 1 0.31870759 0.43396226 0.19359544 1 0 -0.102539 0 3.734342 0 0 -0.123692 0 3.977463 0 0 -0.126249 0 4.000019 0 0 -0.090409 -0.121783 0 3.962246 0
85
+ C C37 1 0.81867876 0.06603774 0.80640547 1 0 -0.102318 0 3.734157 0 0 -0.123424 0 3.977306 0 0 -0.12598 0 3.99986 0 0 -0.090198 -0.121521 0 3.96209 0
86
+ C C38 1 0.68131354 0.56603909 0.80640616 1 0 -0.102447 0 3.734234 0 0 -0.123568 0 3.977339 0 0 -0.126126 0 3.999897 0 0 -0.090255 -0.121662 0 3.962123 0
87
+ C C39 1 0.18131698 0.93396161 0.19359416 1 0 -0.10241 0 3.734229 0 0 -0.123518 0 3.977368 0 0 -0.126075 0 3.99992 0 0 -0.090225 -0.121616 0 3.962154 0
88
+ C C40 1 0.39525969 0.42675045 0.11063283 1 0 -0.072022 0 3.792892 0 0 -0.081327 0 4.036965 0 0 -0.083516 0 4.059099 0 0 -0.092922 -0.079731 0 4.021859 0
89
+ C C41 1 0.89524691 0.07324902 0.88936841 1 0 -0.072173 0 3.793025 0 0 -0.081545 0 4.037099 0 0 -0.083735 0 4.059238 0 0 -0.092977 -0.079948 0 4.021992 0
90
+ C C42 1 0.60474874 0.57324991 0.88936871 1 0 -0.072155 0 3.793038 0 0 -0.08148 0 4.037109 0 0 -0.083671 0 4.059244 0 0 -0.092932 -0.079885 0 4.022002 0
91
+ C C43 1 0.10475306 0.92675330 0.11063203 1 0 -0.07215 0 3.792968 0 0 -0.081506 0 4.037049 0 0 -0.083689 0 4.059186 0 0 -0.092961 -0.07991 0 4.021944 0
92
+ C C44 1 0.58751758 0.33083423 0.07742776 1 0 -0.08677 0 3.796452 0 0 -0.100999 0 4.043114 0 0 -0.103231 0 4.065372 0 0 -0.096858 -0.099335 0 4.027727 0
93
+ C C45 1 0.08750827 0.16916040 0.92256987 1 0 -0.086783 0 3.796434 0 0 -0.101038 0 4.043121 0 0 -0.103269 0 4.065378 0 0 -0.096898 -0.099373 0 4.02773 0
94
+ C C46 1 0.41248662 0.66915916 0.92257026 1 0 -0.08667 0 3.796272 0 0 -0.10092 0 4.042947 0 0 -0.103151 0 4.065204 0 0 -0.096857 -0.099257 0 4.027558 0
95
+ C C47 1 0.91248747 0.83083994 0.07743044 1 0 -0.08668 0 3.796352 0 0 -0.100944 0 4.043024 0 0 -0.103174 0 4.065276 0 0 -0.096872 -0.099277 0 4.027631 0
96
+ C C48 1 0.70098729 0.24116445 0.12723834 1 0 -0.069147 0 3.798935 0 0 -0.078903 0 4.043178 0 0 -0.081291 0 4.066486 0 0 -0.09327 -0.077075 0 4.027289 0
97
+ C C49 1 0.20097622 0.25883186 0.87276148 1 0 -0.069089 0 3.798959 0 0 -0.078835 0 4.043181 0 0 -0.08122 0 4.066487 0 0 -0.093207 -0.077006 0 4.027291 0
98
+ C C50 1 0.29901691 0.75882796 0.87276084 1 0 -0.06913 0 3.79882 0 0 -0.078886 0 4.043073 0 0 -0.081272 0 4.066378 0 0 -0.093267 -0.077057 0 4.027181 0
99
+ C C51 1 0.79902163 0.74117044 0.12723834 1 0 -0.06921 0 3.798849 0 0 -0.078949 0 4.043107 0 0 -0.081337 0 4.066415 0 0 -0.093259 -0.07712 0 4.027217 0
100
+ C C52 1 0.62301358 0.24726433 0.20981112 1 0 -0.100687 0 3.71973 0 0 -0.121318 0 3.961672 0 0 -0.123707 0 3.982778 0 0 -0.092981 -0.119642 0 3.947464 0
101
+ C C53 1 0.12299494 0.25273546 0.79018735 1 0 -0.10079 0 3.719923 0 0 -0.121362 0 3.961924 0 0 -0.12375 0 3.983024 0 0 -0.092939 -0.119683 0 3.947713 0
102
+ C C54 1 0.37699697 0.75273005 0.79018697 1 0 -0.100784 0 3.719832 0 0 -0.121386 0 3.96182 0 0 -0.123776 0 3.982924 0 0 -0.092936 -0.119704 0 3.947608 0
103
+ C C55 1 0.87700080 0.74726489 0.20981358 1 0 -0.100714 0 3.71972 0 0 -0.121301 0 3.961715 0 0 -0.12369 0 3.982817 0 0 -0.092916 -0.119621 0 3.947504 0
104
+ C C56 1 0.34345891 0.34702305 0.33269263 1 0 0.078282 0 3.66375 0 0 0.052915 0 3.904714 0 0 0.055121 0 3.912118 0 0 0.000513 0.051415 0 3.899683 0
105
+ C C57 1 0.84344650 0.15297709 0.66730759 1 0 0.078175 0 3.664019 0 0 0.052999 0 3.904791 0 0 0.055174 0 3.912257 0 0 0.000545 0.051499 0 3.899758 0
106
+ C C58 1 0.65654741 0.65297630 0.66730700 1 0 0.078271 0 3.663857 0 0 0.052985 0 3.904719 0 0 0.05518 0 3.912142 0 0 0.000558 0.051486 0 3.899688 0
107
+ C C59 1 0.15654712 0.84702622 0.33269292 1 0 0.078284 0 3.663671 0 0 0.052996 0 3.90458 0 0 0.055188 0 3.912012 0 0 0.000645 0.051498 0 3.899549 0
108
+ C C60 1 0.58503334 0.40532959 0.38873479 1 0 0.61681 0 3.873953 0 0 0.561728 0 4.168144 0 0 0.595505 0 4.165309 0 0 0.204454 0.538658 0 4.169333 0
109
+ C C61 1 0.08502115 0.09467490 0.61126288 1 0 0.616834 0 3.873995 0 0 0.561715 0 4.168208 0 0 0.595497 0 4.165368 0 0 0.204437 0.538648 0 4.169394 0
110
+ C C62 1 0.41496875 0.59466979 0.61126729 1 0 0.616692 0 3.874219 0 0 0.561593 0 4.168386 0 0 0.595373 0 4.165549 0 0 0.204407 0.538524 0 4.169572 0
111
+ C C63 1 0.91496825 0.90532838 0.38873579 1 0 0.616903 0 3.873952 0 0 0.56182 0 4.168137 0 0 0.5956 0 4.165297 0 0 0.204472 0.53875 0 4.169327 0
112
+ O O64 1 0.72697983 0.32600973 0.42795891 1 0 -0.630483 0 2.224514 0 0 -0.536934 0 2.510029 0 0 -0.571333 0 2.496762 0 0 -0.326779 -0.513019 0 2.51816 0
113
+ O O65 1 0.22696093 0.17399458 0.57203707 1 0 -0.630449 0 2.224479 0 0 -0.536896 0 2.510033 0 0 -0.571292 0 2.49676 0 0 -0.32678 -0.512984 0 2.518161 0
114
+ O O66 1 0.27302438 0.67398862 0.57204066 1 0 -0.630458 0 2.224579 0 0 -0.536906 0 2.510092 0 0 -0.571304 0 2.496821 0 0 -0.326762 -0.512993 0 2.518222 0
115
+ O O67 1 0.77302212 0.82600768 0.42795970 1 0 -0.630504 0 2.224522 0 0 -0.536985 0 2.510077 0 0 -0.571381 0 2.496802 0 0 -0.326803 -0.513072 0 2.518209 0
116
+ O O68 1 0.62959763 0.52801613 0.38993922 1 0 -0.594529 0 2.110949 0 0 -0.521181 0 2.385294 0 0 -0.553089 0 2.374706 0 0 -0.311966 -0.49917 0 2.391939 0
117
+ O O69 1 0.12959035 0.97198819 0.61006028 1 0 -0.594497 0 2.110967 0 0 -0.52119 0 2.385345 0 0 -0.553113 0 2.374792 0 0 -0.311936 -0.499168 0 2.391964 0
118
+ O O70 1 0.37039599 0.47198329 0.61006531 1 0 -0.594528 0 2.111115 0 0 -0.52116 0 2.385445 0 0 -0.553072 0 2.374863 0 0 -0.311952 -0.499137 0 2.392059 0
119
+ O O71 1 0.87040328 0.02801510 0.38993961 1 0 -0.594623 0 2.111073 0 0 -0.521244 0 2.385359 0 0 -0.553153 0 2.374768 0 0 -0.311967 -0.499232 0 2.392002 0
120
+ O O72 1 0.27537426 0.21664950 0.35147405 1 0 -0.556344 0 2.174434 0 0 -0.501808 0 2.426367 0 0 -0.51991 0 2.412611 0 0 -0.397631 -0.488771 0 2.435649 0
121
+ O O73 1 0.77536221 0.28335121 0.64852582 1 0 -0.556381 0 2.174512 0 0 -0.501922 0 2.426312 0 0 -0.520026 0 2.412585 0 0 -0.397659 -0.488886 0 2.435595 0
122
+ O O74 1 0.72462571 0.78334980 0.64852313 1 0 -0.556394 0 2.174449 0 0 -0.501859 0 2.426336 0 0 -0.519962 0 2.41259 0 0 -0.397659 -0.488823 0 2.435618 0
123
+ O O75 1 0.22463353 0.71665214 0.35147714 1 0 -0.556484 0 2.174315 0 0 -0.501982 0 2.426172 0 0 -0.52009 0 2.412435 0 0 -0.397745 -0.488945 0 2.435456 0
qmof_database/relaxed_structures/qmof-602a53e.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeH10Au2(C7N3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.95841438
5
+ _cell_length_b 8.33694683
6
+ _cell_length_c 13.89891945
7
+ _cell_angle_alpha 89.99355366
8
+ _cell_angle_beta 90.00535284
9
+ _cell_angle_gamma 97.20767119
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeH10Au2(C7N3)2
12
+ _chemical_formula_sum 'Fe2 H20 Au4 C28 N12'
13
+ _cell_volume 799.93166520
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
+ Fe Fe0 1 0.98955751 0.99605044 0.98579814 1 0 0.617122 0 3.086662 0 0 0.584977 0 3.570759 0 0 0.630576 0 3.510908 0 0 0.792134 0.561735 0 3.604255 0
49
+ Fe Fe1 1 0.98947787 0.49616172 0.51421805 1 0 0.616959 0 3.086617 0 0 0.584868 0 3.570652 0 0 0.630418 0 3.510843 0 0 0.792162 0.561644 0 3.604142 0
50
+ H H2 1 0.18026719 0.47919821 0.83216641 1 0 0.095725 0 0.971804 0 0 0.102606 0 1.037809 0 0 0.104229 0 1.038205 0 0 0.096757 0.101481 0 1.037646 0
51
+ H H3 1 0.82036725 0.99751002 0.33784438 1 0 0.095605 0 0.966804 0 0 0.10219 0 1.03304 0 0 0.10463 0 1.031952 0 0 0.09629 0.100457 0 1.033975 0
52
+ H H4 1 0.82019761 0.49735387 0.16211679 1 0 0.095648 0 0.96678 0 0 0.102317 0 1.032944 0 0 0.104709 0 1.031909 0 0 0.096414 0.100617 0 1.033853 0
53
+ H H5 1 0.18011373 0.97919622 0.66785029 1 0 0.095762 0 0.971821 0 0 0.102562 0 1.037933 0 0 0.104206 0 1.038309 0 0 0.096679 0.101439 0 1.037769 0
54
+ H H6 1 0.05771132 0.74780918 0.83735579 1 0 0.082727 0 0.941738 0 0 0.090991 0 1.003946 0 0 0.091528 0 1.003501 0 0 0.116374 0.090602 0 1.004479 0
55
+ H H7 1 0.93300993 0.72613868 0.35631137 1 0 0.08446 0 0.947795 0 0 0.090338 0 1.013036 0 0 0.091653 0 1.011647 0 0 0.116291 0.089369 0 1.014181 0
56
+ H H8 1 0.93291662 0.22601746 0.14368812 1 0 0.084477 0 0.947676 0 0 0.090312 0 1.01296 0 0 0.091626 0 1.011571 0 0 0.116282 0.08935 0 1.014114 0
57
+ H H9 1 0.05755211 0.24779796 0.66265850 1 0 0.082896 0 0.941575 0 0 0.091138 0 1.003825 0 0 0.091686 0 1.003367 0 0 0.116354 0.090743 0 1.004353 0
58
+ H H10 1 0.30972941 0.36845806 0.98391402 1 0 0.104358 0 0.949465 0 0 0.1135 0 1.009659 0 0 0.115061 0 1.009958 0 0 0.107157 0.11231 0 1.009668 0
59
+ H H11 1 0.68766945 0.12763059 0.48243220 1 0 0.101079 0 0.954646 0 0 0.111494 0 1.014264 0 0 0.112744 0 1.01466 0 0 0.106304 0.110535 0 1.014176 0
60
+ H H12 1 0.68758309 0.62752183 0.01750063 1 0 0.101281 0 0.954092 0 0 0.111578 0 1.013913 0 0 0.112826 0 1.014318 0 0 0.106174 0.110652 0 1.013749 0
61
+ H H13 1 0.30976859 0.86861008 0.51611891 1 0 0.104569 0 0.948909 0 0 0.113739 0 1.009141 0 0 0.115308 0 1.00942 0 0 0.107071 0.112545 0 1.009163 0
62
+ H H14 1 0.18554101 0.80292064 0.12736142 1 0 0.080308 0 0.96157 0 0 0.082786 0 1.03421 0 0 0.084678 0 1.031996 0 0 0.110779 0.081434 0 1.035907 0
63
+ H H15 1 0.80692653 0.71349965 0.64751777 1 0 0.074428 0 0.964923 0 0 0.078352 0 1.038355 0 0 0.079462 0 1.036544 0 0 0.107617 0.077631 0 1.039675 0
64
+ H H16 1 0.80709562 0.21349483 0.85244784 1 0 0.074585 0 0.965147 0 0 0.078499 0 1.038492 0 0 0.079617 0 1.03667 0 0 0.107759 0.077767 0 1.039828 0
65
+ H H17 1 0.18563316 0.30314995 0.37269390 1 0 0.080181 0 0.961467 0 0 0.082778 0 1.033913 0 0 0.084667 0 1.031705 0 0 0.110872 0.081428 0 1.035615 0
66
+ H H18 1 0.31482531 0.53726171 0.13403273 1 0 0.088027 0 0.986888 0 0 0.091401 0 1.062513 0 0 0.09419 0 1.061018 0 0 0.089121 0.089442 0 1.063713 0
67
+ H H19 1 0.68006415 0.98011118 0.64013132 1 0 0.083226 0 0.995923 0 0 0.085267 0 1.076595 0 0 0.087643 0 1.075033 0 0 0.086346 0.083581 0 1.077862 0
68
+ H H20 1 0.68019809 0.48008197 0.85979131 1 0 0.083535 0 0.995981 0 0 0.08556 0 1.076575 0 0 0.087923 0 1.075042 0 0 0.086481 0.083902 0 1.077818 0
69
+ H H21 1 0.31500394 0.03754221 0.36603612 1 0 0.087772 0 0.986948 0 0 0.09126 0 1.062461 0 0 0.094029 0 1.06098 0 0 0.089002 0.08931 0 1.063654 0
70
+ Au Au22 1 0.53687063 0.26194916 0.25251027 1 0 0.100716 0 2.427351 0 0 0.044395 0 2.908859 0 0 0.05273 0 2.875522 0 0 0.305306 0.038798 0 2.93266 0
71
+ Au Au23 1 0.47701423 0.24979619 0.74128827 1 0 0.105782 0 2.426415 0 0 0.04325 0 2.918754 0 0 0.053798 0 2.878652 0 0 0.309831 0.035699 0 2.948279 0
72
+ Au Au24 1 0.47700616 0.74989394 0.75870210 1 0 0.10579 0 2.426471 0 0 0.043229 0 2.918817 0 0 0.05378 0 2.878711 0 0 0.309735 0.035673 0 2.948347 0
73
+ Au Au25 1 0.53687805 0.76191599 0.24748639 1 0 0.100742 0 2.426791 0 0 0.044475 0 2.908152 0 0 0.052794 0 2.874838 0 0 0.305247 0.038881 0 2.931935 0
74
+ C C26 1 0.34661356 0.16183950 0.15773138 1 0 0.01851 0 3.604571 0 0 0.033155 0 3.947384 0 0 0.036806 0 3.95848 0 0 -0.005849 0.030927 0 3.939762 0
75
+ C C27 1 0.67861096 0.35394864 0.65312284 1 0 0.028784 0 3.51122 0 0 0.034196 0 3.860024 0 0 0.047184 0 3.861203 0 0 -0.005281 0.025082 0 3.860211 0
76
+ C C28 1 0.67868002 0.85395045 0.84685974 1 0 0.028571 0 3.511397 0 0 0.033978 0 3.860244 0 0 0.046965 0 3.861435 0 0 -0.005324 0.024858 0 3.860428 0
77
+ C C29 1 0.34654489 0.66195104 0.34227835 1 0 0.018735 0 3.605466 0 0 0.033423 0 3.94817 0 0 0.037069 0 3.959266 0 0 -0.005768 0.031203 0 3.940552 0
78
+ C C30 1 0.72271956 0.85897841 0.14966182 1 0 0.032516 0 3.537155 0 0 0.037842 0 3.887659 0 0 0.049017 0 3.891859 0 0 -0.002154 0.0303 0 3.885258 0
79
+ C C31 1 0.28023967 0.64619358 0.66687522 1 0 0.03188 0 3.527443 0 0 0.040601 0 3.880168 0 0 0.050674 0 3.883085 0 0 0.001487 0.033931 0 3.878927 0
80
+ C C32 1 0.28031188 0.14607650 0.83313609 1 0 0.031799 0 3.527102 0 0 0.040498 0 3.879876 0 0 0.050565 0 3.882799 0 0 0.001412 0.033824 0 3.878619 0
81
+ C C33 1 0.72271706 0.35909476 0.35030593 1 0 0.032764 0 3.536433 0 0 0.03809 0 3.886989 0 0 0.049263 0 3.891178 0 0 -0.002171 0.030555 0 3.884597 0
82
+ C C34 1 0.18689613 0.54757247 0.89899812 1 0 -0.13409 0 3.78662 0 0 -0.139842 0 4.03143 0 0 -0.148953 0 4.055254 0 0 -0.094977 -0.133674 0 4.015439 0
83
+ C C35 1 0.81039765 0.93731646 0.40748550 1 0 -0.129707 0 3.779541 0 0 -0.136196 0 4.027716 0 0 -0.144327 0 4.049298 0 0 -0.093073 -0.130873 0 4.013533 0
84
+ C C36 1 0.81033561 0.43718686 0.09247515 1 0 -0.129812 0 3.779165 0 0 -0.136334 0 4.027396 0 0 -0.144429 0 4.049001 0 0 -0.09327 -0.131048 0 4.013198 0
85
+ C C37 1 0.18678605 0.04761146 0.60102649 1 0 -0.134383 0 3.786253 0 0 -0.139957 0 4.0311 0 0 -0.149083 0 4.054919 0 0 -0.095121 -0.133789 0 4.0151 0
86
+ C C38 1 0.11787309 0.69731949 0.90115031 1 0 0.113631 0 3.692302 0 0 0.085705 0 3.943117 0 0 0.094029 0 3.962177 0 0 0.040892 0.079976 0 3.930343 0
87
+ C C39 1 0.87506013 0.78680449 0.41702910 1 0 0.118377 0 3.674899 0 0 0.086103 0 3.929778 0 0 0.095423 0 3.94697 0 0 0.042683 0.079575 0 3.918573 0
88
+ C C40 1 0.87502163 0.28669109 0.08295324 1 0 0.118095 0 3.673854 0 0 0.085856 0 3.928888 0 0 0.095169 0 3.946064 0 0 0.042538 0.079318 0 3.917715 0
89
+ C C41 1 0.11777545 0.19735771 0.59887332 1 0 0.113235 0 3.692529 0 0 0.085369 0 3.943336 0 0 0.093664 0 3.962427 0 0 0.040918 0.079665 0 3.930536 0
90
+ C C42 1 0.25892912 0.48662346 0.98291141 1 0 0.001341 0 3.705565 0 0 -0.017892 0 3.94667 0 0 -0.013315 0 3.967312 0 0 -0.070509 -0.021105 0 3.93306 0
91
+ C C43 1 0.73753031 0.00948624 0.48762072 1 0 0.004666 0 3.70653 0 0 -0.015082 0 3.94627 0 0 -0.010313 0 3.967013 0 0 -0.069732 -0.018386 0 3.93253 0
92
+ C C44 1 0.73750432 0.50939444 0.01232720 1 0 0.004892 0 3.70551 0 0 -0.014767 0 3.945285 0 0 -0.009995 0 3.966019 0 0 -0.06957 -0.018071 0 3.931563 0
93
+ C C45 1 0.25893485 0.98675093 0.51713085 1 0 0.001687 0 3.704028 0 0 -0.017825 0 3.945562 0 0 -0.013231 0 3.966158 0 0 -0.070216 -0.02104 0 3.931973 0
94
+ C C46 1 0.18876350 0.72754603 0.06363260 1 0 0.118432 0 3.668763 0 0 0.087185 0 3.921338 0 0 0.095816 0 3.939742 0 0 0.042992 0.081082 0 3.909359 0
95
+ C C47 1 0.80404464 0.77946972 0.58008710 1 0 0.117233 0 3.677241 0 0 0.088277 0 3.923445 0 0 0.096174 0 3.944044 0 0 0.042094 0.082795 0 3.909708 0
96
+ C C48 1 0.80414557 0.27943536 0.91987657 1 0 0.116992 0 3.678124 0 0 0.088151 0 3.924206 0 0 0.09604 0 3.944824 0 0 0.041937 0.082679 0 3.910456 0
97
+ C C49 1 0.18882337 0.22775027 0.43642103 1 0 0.118399 0 3.668887 0 0 0.087248 0 3.921377 0 0 0.095856 0 3.939798 0 0 0.04311 0.081153 0 3.909391 0
98
+ C C50 1 0.26080618 0.57974807 0.06624768 1 0 -0.123884 0 3.763034 0 0 -0.129423 0 4.00657 0 0 -0.138373 0 4.029831 0 0 -0.089174 -0.123549 0 3.991309 0
99
+ C C51 1 0.73397324 0.92798062 0.57511214 1 0 -0.125742 0 3.772395 0 0 -0.130139 0 4.013834 0 0 -0.139883 0 4.039019 0 0 -0.0903 -0.123563 0 3.997012 0
100
+ C C52 1 0.73401688 0.42792089 0.92483188 1 0 -0.126425 0 3.773203 0 0 -0.130876 0 4.014765 0 0 -0.140585 0 4.039892 0 0 -0.090465 -0.124344 0 3.997965 0
101
+ C C53 1 0.26089628 0.07996622 0.43381053 1 0 -0.123649 0 3.762428 0 0 -0.129216 0 4.00603 0 0 -0.138145 0 4.029294 0 0 -0.089069 -0.123344 0 3.990774 0
102
+ N N54 1 0.23292394 0.10313246 0.10185013 1 0 -0.35548 0 2.929425 0 0 -0.316911 0 3.182163 0 0 -0.335173 0 3.19998 0 0 -0.315841 -0.304501 0 3.169664 0
103
+ N N55 1 0.80089737 0.41294755 0.60110597 1 0 -0.319276 0 3.362239 0 0 -0.285759 0 3.66554 0 0 -0.305686 0 3.675479 0 0 -0.386263 -0.27386 0 3.65779 0
104
+ N N56 1 0.80098662 0.91290360 0.89888765 1 0 -0.319088 0 3.362364 0 0 -0.285571 0 3.665741 0 0 -0.305504 0 3.675685 0 0 -0.386278 -0.273675 0 3.657979 0
105
+ N N57 1 0.23292251 0.60330300 0.39818421 1 0 -0.355715 0 2.930472 0 0 -0.317179 0 3.183136 0 0 -0.335436 0 3.200949 0 0 -0.315971 -0.304764 0 3.170643 0
106
+ N N58 1 0.82997084 0.91257218 0.08923549 1 0 -0.332933 0 3.319256 0 0 -0.300038 0 3.62061 0 0 -0.31901 0 3.631766 0 0 -0.379826 -0.288751 0 3.612033 0
107
+ N N59 1 0.16374713 0.58691058 0.61207530 1 0 -0.335207 0 3.277626 0 0 -0.306568 0 3.580548 0 0 -0.323539 0 3.59012 0 0 -0.377337 -0.296682 0 3.573101 0
108
+ N N60 1 0.16384330 0.08680166 0.88794614 1 0 -0.335147 0 3.277134 0 0 -0.306503 0 3.580087 0 0 -0.323483 0 3.589661 0 0 -0.377353 -0.296613 0 3.572626 0
109
+ N N61 1 0.82991779 0.41270131 0.41075806 1 0 -0.333025 0 3.318185 0 0 -0.300149 0 3.619577 0 0 -0.319102 0 3.630718 0 0 -0.379798 -0.28887 0 3.611012 0
110
+ N N62 1 0.11610026 0.78532444 0.98227648 1 0 -0.223377 0 3.305571 0 0 -0.171543 0 3.575528 0 0 -0.197945 0 3.596874 0 0 -0.314465 -0.153979 0 3.560148 0
111
+ N N63 1 0.87432746 0.70950545 0.50231903 1 0 -0.21938 0 3.306837 0 0 -0.165369 0 3.574877 0 0 -0.191664 0 3.595923 0 0 -0.315526 -0.147985 0 3.559824 0
112
+ N N64 1 0.87435693 0.20942534 0.99766016 1 0 -0.218918 0 3.305553 0 0 -0.16496 0 3.573567 0 0 -0.191243 0 3.594606 0 0 -0.315274 -0.147599 0 3.558519 0
113
+ N N65 1 0.11607170 0.28543671 0.51775593 1 0 -0.223062 0 3.305997 0 0 -0.171438 0 3.576191 0 0 -0.197809 0 3.597554 0 0 -0.314647 -0.153886 0 3.5608 0
qmof_database/relaxed_structures/qmof-61db27b.cif ADDED
@@ -0,0 +1,159 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH14C7N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.94097198
5
+ _cell_length_b 9.08505295
6
+ _cell_length_c 14.90083753
7
+ _cell_angle_alpha 90.00004558
8
+ _cell_angle_beta 89.99992469
9
+ _cell_angle_gamma 90.01161089
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH14C7N2O5
12
+ _chemical_formula_sum 'Cu4 H56 C28 N8 O20'
13
+ _cell_volume 1075.00824921
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 0.53990480 0.73662242 0.50000007 1 0.887318 0.695915 1.760551 0.504 0.870346 0.782907 2.149925 0.616 0.9532 0.850458 2.087652 0.698 0.711939 0.82001 0.734165 2.193648 0.562
45
+ Cu Cu1 1 0.46005763 0.23658310 0.50000065 1 0.887131 0.69593 1.761055 0.504 0.87028 0.783029 2.150428 0.616 0.953134 0.850497 2.088202 0.698 0.71188 0.819966 0.734949 2.194173 0.563
46
+ Cu Cu2 1 0.98216949 0.46355301 0.00000044 1 0.902504 -0.753525 1.743013 -0.502 0.888641 -0.834924 2.127172 -0.617 0.972317 -0.919816 2.064455 -0.699 0.713554 0.837481 -0.771976 2.171688 -0.563
47
+ Cu Cu3 1 0.01786614 0.96358759 0.00000023 1 0.90266 0.69462 1.74327 0.503 0.888806 0.785164 2.127261 0.617 0.971958 0.852267 2.064729 0.699 0.713596 0.837829 0.737286 2.171645 0.564
48
+ H H4 1 0.68721024 0.46612514 0.55443851 1 0.405366 -0.000252 0.910986 0.0 0.373631 -0.000246 0.979809 0.0 0.385951 -0.000247 0.961283 0.0 0.276423 0.36465 -0.000229 0.993463 0.0
49
+ H H5 1 0.31278192 0.96611679 0.44557173 1 0.405452 -0.000264 0.910906 0.0 0.373743 -0.000262 0.979714 0.0 0.386065 -0.000255 0.961184 0.0 0.276463 0.364755 -0.000256 0.99338 0.0
50
+ H H6 1 0.68720912 0.46612507 0.44556409 1 0.405403 -0.000251 0.910944 0.0 0.373659 -0.000246 0.979784 0.0 0.385978 -0.000247 0.961258 0.0 0.276457 0.364679 -0.00023 0.993437 0.0
51
+ H H7 1 0.31277801 0.96611576 0.55442735 1 0.405446 -0.000265 0.910916 0.0 0.373733 -0.000262 0.979728 0.0 0.386055 -0.000255 0.961199 0.0 0.276471 0.364747 -0.000256 0.993394 0.0
52
+ H H8 1 0.80999592 0.73703058 0.94559306 1 0.405087 -0.000144 0.912581 0.0 0.375133 -0.000122 0.978564 0.0 0.387428 -0.000135 0.960173 0.0 0.275055 0.366341 -8.6e-05 0.991878 0.0
53
+ H H9 1 0.18997291 0.23704671 0.05441237 1 0.405129 0.000138 0.91257 0.0 0.375212 0.000121 0.97848 0.0 0.387393 0.000123 0.960269 0.0 0.275116 0.366413 0.000103 0.991805 0.0
54
+ H H10 1 0.80999325 0.73703110 0.05440825 1 0.405136 -0.000143 0.912489 0.0 0.375193 -0.000122 0.978451 0.0 0.387487 -0.000135 0.960062 0.0 0.275101 0.366403 -8.6e-05 0.991763 0.0
55
+ H H11 1 0.18997054 0.23704618 0.94559181 1 0.405193 0.000138 0.912485 0.0 0.375282 0.000121 0.978385 0.0 0.387462 0.000123 0.960174 0.0 0.275155 0.366483 0.000103 0.99171 0.0
56
+ H H12 1 0.63814999 0.94269143 0.39866418 1 0.296642 -0.000656 0.935499 -0.002 0.283509 0.000338 1.003643 0.0 0.290615 1.2e-05 0.999677 -0.001 0.287155 0.278365 0.000605 1.006831 0.0
57
+ H H13 1 0.36190091 0.44264599 0.60134336 1 0.296834 -0.0007 0.935404 -0.002 0.283666 0.000297 1.003615 0.0 0.290792 -1.5e-05 0.999619 -0.001 0.287167 0.278488 0.000553 1.006856 0.0
58
+ H H14 1 0.63814848 0.94269266 0.60133869 1 0.296675 -0.000654 0.935442 -0.002 0.283527 0.000338 1.003607 0.0 0.290634 1.2e-05 0.999638 -0.001 0.287169 0.278382 0.000605 1.006798 0.0
59
+ H H15 1 0.36190116 0.44264696 0.39865744 1 0.296833 -0.000699 0.935366 -0.002 0.283684 0.000298 1.003525 0.0 0.290809 -1.4e-05 0.99953 -0.001 0.287186 0.278508 0.000553 1.006762 0.0
60
+ H H16 1 0.64601465 0.78380253 0.34374038 1 0.298004 -0.000509 0.876307 -0.001 0.295848 0.000598 0.922532 0.0 0.301323 0.000228 0.920562 0.0 0.304464 0.291627 0.00087 0.924903 0.001
61
+ H H17 1 0.35401043 0.28372716 0.65623756 1 0.298349 -0.000518 0.876037 -0.001 0.296046 0.000588 0.922419 0.0 0.30151 0.00022 0.920475 0.0 0.304604 0.291812 0.000859 0.924839 0.001
62
+ H H18 1 0.64601426 0.78380163 0.65626106 1 0.298049 -0.00051 0.876254 -0.001 0.295861 0.000597 0.922498 0.0 0.301337 0.000227 0.920527 0.0 0.304446 0.291645 0.00087 0.924872 0.001
63
+ H H19 1 0.35401712 0.28373137 0.34376317 1 0.298417 -0.000518 0.87615 -0.001 0.296128 0.000588 0.922495 0.0 0.301591 0.00022 0.920552 0.0 0.304688 0.291893 0.000858 0.924907 0.001
64
+ H H20 1 0.87563768 0.41558476 0.15593801 1 0.295398 0.000291 0.87772 0.001 0.293321 -0.000716 0.924438 0.0 0.298813 -0.000335 0.922389 0.0 0.303966 0.289167 -0.000985 0.926799 -0.001
65
+ H H21 1 0.12440564 0.91561759 0.84404670 1 0.295665 -0.000473 0.877451 -0.001 0.293525 0.000647 0.924239 0.0 0.298968 0.000255 0.922206 0.0 0.304064 0.289374 0.000941 0.92659 0.001
66
+ H H22 1 0.87563683 0.41558410 0.84406242 1 0.29541 0.000286 0.877723 0.001 0.293324 -0.000716 0.92445 0.0 0.298814 -0.000335 0.922404 0.0 0.303984 0.289171 -0.000985 0.926813 -0.001
67
+ H H23 1 0.12441153 0.91562154 0.15595182 1 0.295663 -0.000477 0.87743 -0.001 0.293503 0.000647 0.924243 0.0 0.298945 0.000256 0.922212 0.0 0.30405 0.28935 0.000941 0.926588 0.001
68
+ H H24 1 0.86487150 0.25994131 0.09775199 1 0.302548 0.000747 0.924043 0.002 0.28996 -0.000203 0.989671 0.0 0.297042 -2.1e-05 0.985731 0.001 0.289234 0.284946 -0.000333 0.992701 0.0
69
+ H H25 1 0.13509513 0.75999591 0.90225009 1 0.301834 -0.000906 0.924796 -0.002 0.289257 0.000139 0.990373 0.0 0.296349 -5.1e-05 0.986369 -0.001 0.289084 0.284218 0.000286 0.993431 0.0
70
+ H H26 1 0.86487051 0.25994073 0.90225106 1 0.302586 0.000744 0.923989 0.002 0.289996 -0.000203 0.989614 0.0 0.297075 -2.1e-05 0.98568 0.001 0.289253 0.284982 -0.000333 0.992645 0.0
71
+ H H27 1 0.13509739 0.75999649 0.09774834 1 0.301879 -0.00091 0.924746 -0.002 0.289311 0.000139 0.990327 0.0 0.296406 -5.1e-05 0.986314 -0.001 0.289095 0.284272 0.000286 0.993385 0.0
72
+ H H28 1 0.92360703 0.88444053 0.35636711 1 0.049561 0.00734 0.932406 0.009 0.06114 0.004843 1.001827 0.006 0.058957 0.003357 1.003883 0.004 0.094228 0.062684 0.005938 1.000206 0.007
73
+ H H29 1 0.07645669 0.38436152 0.64362765 1 0.049412 0.00735 0.932685 0.009 0.060926 0.004839 1.002128 0.006 0.058723 0.003353 1.004171 0.004 0.094279 0.062457 0.005935 1.000527 0.007
74
+ H H30 1 0.92360668 0.88444511 0.64363419 1 0.049613 0.007346 0.932397 0.009 0.061172 0.004843 1.001842 0.006 0.05899 0.003357 1.003894 0.004 0.094268 0.062718 0.005939 1.000227 0.007
75
+ H H31 1 0.07646209 0.38436244 0.35636863 1 0.049363 0.00735 0.93269 0.009 0.060874 0.004839 1.00214 0.006 0.058674 0.003353 1.004177 0.004 0.094256 0.062404 0.005935 1.000537 0.007
76
+ H H32 1 0.90264397 0.71583651 0.41639860 1 0.064762 0.000717 0.915117 0.001 0.0853 0.000543 0.969495 0.001 0.083941 0.000359 0.971214 0.001 0.106577 0.086078 0.000694 0.968418 0.001
77
+ H H33 1 0.09735767 0.21578313 0.58361218 1 0.064706 0.000727 0.915614 0.001 0.085168 0.000558 0.970028 0.001 0.083799 0.00037 0.971747 0.001 0.106563 0.085972 0.000714 0.968915 0.001
78
+ H H34 1 0.90264376 0.71583882 0.58360330 1 0.06481 0.000718 0.915043 0.001 0.085305 0.000543 0.969476 0.001 0.083943 0.000359 0.971194 0.001 0.106584 0.086092 0.000694 0.968391 0.001
79
+ H H35 1 0.09736040 0.21578302 0.41638400 1 0.064711 0.000728 0.915607 0.001 0.085164 0.000558 0.970029 0.001 0.083795 0.00037 0.971749 0.001 0.106582 0.085968 0.000714 0.968916 0.001
80
+ H H36 1 0.62756579 0.50972308 0.08590783 1 0.06597 -0.000778 0.918663 -0.001 0.086583 -0.000591 0.972935 -0.001 0.085457 -0.000391 0.974199 -0.001 0.106225 0.087335 -0.000736 0.971954 -0.001
81
+ H H37 1 0.37252242 0.00976137 0.91407869 1 0.065776 0.000709 0.91889 0.001 0.086365 0.00055 0.973174 0.001 0.085226 0.000356 0.974444 0.001 0.106195 0.087115 0.000698 0.972182 0.001
82
+ H H38 1 0.62756350 0.50972362 0.91409215 1 0.065898 -0.000776 0.918727 -0.001 0.086536 -0.000591 0.972978 -0.001 0.08541 -0.000391 0.974241 -0.001 0.106213 0.087291 -0.000736 0.971997 -0.001
83
+ H H39 1 0.37251967 0.00976304 0.08591316 1 0.065803 0.000704 0.918967 0.001 0.086409 0.00055 0.973211 0.001 0.085272 0.000356 0.974478 0.001 0.106206 0.087159 0.000698 0.972215 0.001
84
+ H H40 1 0.58825237 0.34146198 0.14369784 1 0.052906 -0.007722 0.942263 -0.009 0.063526 -0.004959 1.013823 -0.006 0.061416 -0.003488 1.015996 -0.004 0.094951 0.064985 -0.005988 1.012218 -0.007
85
+ H H41 1 0.41173584 0.84148145 0.85630227 1 0.052881 0.007129 0.942217 0.009 0.063503 0.00464 1.013774 0.006 0.061363 0.003216 1.015981 0.004 0.094922 0.064926 0.005688 1.012205 0.007
86
+ H H42 1 0.58825400 0.34146024 0.85630342 1 0.052905 -0.007722 0.942272 -0.009 0.063519 -0.004959 1.013842 -0.006 0.06141 -0.003488 1.016015 -0.004 0.094957 0.06498 -0.005988 1.012241 -0.007
87
+ H H43 1 0.41174050 0.84148870 0.14369131 1 0.05288 0.007126 0.942228 0.009 0.063505 0.00464 1.013779 0.006 0.061365 0.003216 1.015989 0.004 0.094906 0.064929 0.005689 1.012205 0.007
88
+ H H44 1 0.86209424 0.02268680 0.49999979 1 0.084733 -0.000142 0.932341 0.0 0.102759 -6.8e-05 0.988401 0.0 0.103524 -5.9e-05 0.989553 0.0 0.095111 0.10196 -7.3e-05 0.98785 0.0
89
+ H H45 1 0.13799321 0.52258838 0.49999815 1 0.084764 -0.000147 0.932308 0.0 0.102906 -7.2e-05 0.988353 0.0 0.103676 -6.3e-05 0.989497 0.0 0.095283 0.102105 -7.9e-05 0.987823 0.0
90
+ H H46 1 0.05211483 0.92352621 0.50000029 1 0.090885 -0.000334 0.972618 0.0 0.107983 -0.000125 1.031714 0.0 0.10854 -9.7e-05 1.032213 0.0 0.098068 0.107214 -0.000144 1.031856 0.0
91
+ H H47 1 0.94796055 0.42344159 0.49999784 1 0.090708 -0.000337 0.972814 0.0 0.107924 -0.000119 1.031846 0.0 0.108465 -9.3e-05 1.032363 0.0 0.098025 0.10722 -0.000137 1.031936 0.0
92
+ H H48 1 0.45146906 0.32654297 0.00000059 1 0.086893 0.000362 0.953151 0.0 0.103156 0.00015 1.013167 0.0 0.102954 0.000125 1.014816 0.0 0.099067 0.102992 0.000158 1.012444 0.0
93
+ H H49 1 0.54850433 0.82659216 0.99999749 1 0.086972 -0.000384 0.953101 0.0 0.103135 -0.000162 1.013203 0.0 0.102909 -0.000137 1.014904 0.0 0.099137 0.102965 -0.00017 1.01248 0.0
94
+ H H50 1 0.62149795 0.20212670 1.00000000 1 0.086485 9.9e-05 0.926088 0.0 0.104397 5.4e-05 0.980776 0.0 0.105194 3.1e-05 0.981852 0.0 0.09642 0.103623 7.7e-05 0.980205 0.0
95
+ H H51 1 0.37842622 0.70217839 0.99999819 1 0.086372 -0.000109 0.92593 0.0 0.10426 -6.2e-05 0.980651 0.0 0.105087 -3.6e-05 0.981697 0.0 0.09645 0.103464 -8.5e-05 0.980099 0.0
96
+ H H52 1 0.10235921 0.69384220 0.24847744 1 0.116384 0.000703 0.942504 0.001 0.125619 0.000626 1.003041 0.0 0.129604 0.000436 1.000399 0.0 0.110674 0.122846 0.000784 1.005153 0.001
97
+ H H53 1 0.89762596 0.19390427 0.75147025 1 0.116457 0.000238 0.942706 0.0 0.125672 0.000163 1.003226 0.0 0.129656 8e-05 1.000571 0.0 0.110723 0.122921 0.000252 1.005334 0.0
98
+ H H54 1 0.10235859 0.69383592 0.75151964 1 0.116389 0.000703 0.942552 0.001 0.125638 0.000626 1.003067 0.0 0.129626 0.000436 1.000422 0.0 0.110711 0.122865 0.000784 1.005179 0.001
99
+ H H55 1 0.89762029 0.19390394 0.24853543 1 0.116456 0.000235 0.942701 0.0 0.12566 0.000163 1.003237 0.0 0.12964 8e-05 1.000591 0.0 0.110722 0.122908 0.000252 1.005344 0.0
100
+ H H56 1 0.42732144 0.50631102 0.24932287 1 0.121714 -0.000525 0.942145 -0.001 0.129587 -0.000274 1.00478 0.0 0.133403 -0.000192 1.002388 0.0 0.111322 0.126902 -0.000339 1.006756 0.0
101
+ H H57 1 0.57266018 0.00624226 0.75069586 1 0.121743 0.000611 0.94222 0.001 0.129589 0.000588 1.004877 0.001 0.133399 0.000399 1.002522 0.0 0.111297 0.126924 0.000739 1.006819 0.001
102
+ H H58 1 0.42732334 0.50630914 0.75067523 1 0.121716 -0.000529 0.942187 -0.001 0.12959 -0.000274 1.004812 0.0 0.133407 -0.000192 1.00242 0.0 0.111332 0.126909 -0.000339 1.00679 0.0
103
+ H H59 1 0.57265324 0.00624414 0.24930659 1 0.121775 0.00061 0.942252 0.001 0.129622 0.000588 1.004918 0.001 0.133434 0.000399 1.002561 0.0 0.111291 0.126956 0.000739 1.006859 0.001
104
+ C C60 1 0.86244580 0.83158245 0.41445379 1 0.091672 -0.001721 3.63125 -0.004 0.038831 0.001035 3.901993 -0.001 0.04545 2.4e-05 3.917443 -0.002 -0.073555 0.034747 0.001931 3.89136 0.0
105
+ C C61 1 0.13756401 0.33151851 0.58553759 1 0.091643 -0.001725 3.632182 -0.004 0.039089 0.001042 3.902852 -0.001 0.045759 3.1e-05 3.918247 -0.002 -0.073655 0.034993 0.001943 3.892259 0.0
106
+ C C62 1 0.86244685 0.83158476 0.58554686 1 0.091616 -0.001731 3.631316 -0.004 0.038781 0.001034 3.902061 -0.001 0.045413 2.3e-05 3.917497 -0.002 -0.073612 0.03469 0.001931 3.891435 0.0
107
+ C C63 1 0.13756801 0.33151950 0.41445794 1 0.091582 -0.001727 3.63211 -0.004 0.039021 0.001042 3.902791 -0.001 0.045691 3e-05 3.918183 -0.002 -0.073753 0.034921 0.001942 3.892196 0.0
108
+ C C64 1 0.65372880 0.39094677 0.08595343 1 0.083679 0.00108 3.635398 0.004 0.029664 -0.001317 3.905562 0.001 0.036309 -0.000297 3.920616 0.002 -0.075663 0.025533 -0.002185 3.895377 0.0
109
+ C C65 1 0.34628735 0.89099334 0.91403865 1 0.083766 -0.001648 3.635448 -0.004 0.029811 0.001067 3.905438 -0.001 0.036398 4.8e-05 3.920426 -0.002 -0.075621 0.025699 0.001974 3.895307 0.0
110
+ C C66 1 0.65372777 0.39094840 0.91404849 1 0.083825 0.001071 3.635403 0.004 0.029792 -0.001317 3.905586 0.001 0.036435 -0.000297 3.920635 0.002 -0.075613 0.02566 -0.002185 3.895408 0.0
111
+ C C67 1 0.34628964 0.89099721 0.08595298 1 0.083683 -0.001624 3.635917 -0.004 0.029704 0.001068 3.905903 -0.001 0.036288 4.7e-05 3.920898 -0.002 -0.075658 0.025582 0.001974 3.895768 0.0
112
+ C C68 1 0.91483138 0.91048483 0.49999999 1 -0.174158 0.001541 3.666348 0.002 -0.207473 0.001027 3.915521 0.002 -0.210939 0.000618 3.930001 0.001 -0.16949 -0.204829 0.001393 3.90555 0.002
113
+ C C69 1 0.08521325 0.41041488 0.49999881 1 -0.173568 0.001565 3.666191 0.002 -0.207471 0.001025 3.915838 0.002 -0.210949 0.000616 3.930315 0.001 -0.169632 -0.204883 0.001391 3.905899 0.002
114
+ C C70 1 0.58939349 0.32010823 0.00000054 1 -0.165072 -0.001658 3.66325 -0.002 -0.197067 -0.001046 3.913698 -0.002 -0.200182 -0.000663 3.928344 -0.001 -0.165542 -0.194696 -0.001375 3.903656 -0.002
115
+ C C71 1 0.41057965 0.82016842 0.99999821 1 -0.164523 0.00148 3.66254 0.002 -0.196464 0.00097 3.913122 0.002 -0.19963 0.000597 3.927799 0.001 -0.165566 -0.194102 0.001304 3.9031 0.002
116
+ C C72 1 0.30355973 0.73547664 0.34716714 1 0.669634 -0.001959 3.923382 -0.004 0.628632 0.000615 4.218574 -0.001 0.665642 0.000166 4.208403 -0.001 0.203702 0.603388 0.001011 4.224717 -0.001
117
+ C C73 1 0.69640621 0.23547573 0.65283493 1 0.670442 -0.001967 3.922608 -0.004 0.62918 0.000692 4.218152 -0.001 0.666172 0.000191 4.207984 -0.001 0.203878 0.603985 0.001174 4.224245 0.0
118
+ C C74 1 0.30355935 0.73547244 0.65283049 1 0.669681 -0.001957 3.923267 -0.004 0.628586 0.000615 4.218605 -0.001 0.665597 0.000166 4.208434 -0.001 0.203604 0.60334 0.001011 4.224752 -0.001
119
+ C C75 1 0.69640533 0.23547773 0.34716755 1 0.670336 -0.001962 3.922615 -0.004 0.629164 0.000691 4.218039 -0.001 0.666157 0.000191 4.207869 -0.001 0.203914 0.60396 0.001174 4.224129 0.0
120
+ C C76 1 0.22443096 0.46473697 0.15122509 1 0.669804 0.001418 3.92126 0.003 0.628294 -0.000786 4.218296 0.001 0.665161 -0.0004 4.208372 0.001 0.203115 0.603211 -0.00116 4.224369 0.0
121
+ C C77 1 0.77559237 0.96474108 0.84878581 1 0.670149 -0.001796 3.921067 -0.003 0.628615 0.000746 4.218068 0.0 0.665383 0.000251 4.208131 -0.001 0.203413 0.603592 0.001292 4.224086 0.0
122
+ C C78 1 0.22443261 0.46474072 0.84877582 1 0.66972 0.001421 3.921008 0.003 0.628248 -0.000786 4.217993 0.001 0.665114 -0.0004 4.208068 0.001 0.203094 0.60317 -0.00116 4.224072 0.0
123
+ C C79 1 0.77559071 0.96474063 0.15121898 1 0.670161 -0.001808 3.921065 -0.003 0.628627 0.000747 4.218095 0.0 0.665394 0.000252 4.208159 -0.001 0.203464 0.603605 0.001292 4.224104 0.0
124
+ C C80 1 0.22540755 0.65464136 0.27091908 1 -0.172659 0.005094 3.67449 0.006 -0.192465 0.002794 3.930307 0.003 -0.195591 0.001783 3.939339 0.002 -0.087982 -0.190872 0.003472 3.9249 0.004
125
+ C C81 1 0.77458483 0.15464107 0.72907355 1 -0.173114 0.007781 3.674986 0.008 -0.192739 0.00517 3.93076 0.006 -0.195849 0.003538 3.939813 0.004 -0.088131 -0.191188 0.006805 3.92535 0.007
126
+ C C82 1 0.22540446 0.65463506 0.72907856 1 -0.172649 0.005089 3.674553 0.006 -0.192446 0.002796 3.930394 0.003 -0.195572 0.001783 3.939424 0.002 -0.087976 -0.190851 0.003473 3.924991 0.004
127
+ C C83 1 0.77458036 0.15464517 0.27093085 1 -0.173145 0.00781 3.674975 0.008 -0.192787 0.00517 3.930761 0.006 -0.195898 0.003534 3.939812 0.004 -0.088177 -0.191236 0.006804 3.925347 0.007
128
+ C C84 1 0.30427061 0.54577713 0.22697250 1 -0.174808 -0.003534 3.666062 -0.004 -0.193772 -0.000923 3.921216 -0.002 -0.19667 -0.000579 3.930388 -0.001 -0.087348 -0.192277 -0.000958 3.915699 -0.002
129
+ C C85 1 0.69573283 0.04577074 0.77303014 1 -0.175187 0.007176 3.666481 0.007 -0.194093 0.005037 3.921556 0.005 -0.19707 0.003325 3.930848 0.004 -0.087521 -0.192563 0.006654 3.915969 0.007
130
+ C C86 1 0.30426994 0.54577418 0.77302436 1 -0.174887 -0.003519 3.666305 -0.004 -0.193852 -0.000924 3.921443 -0.002 -0.19675 -0.000578 3.930614 -0.001 -0.087422 -0.192362 -0.000958 3.915938 -0.002
131
+ C C87 1 0.69572595 0.04577809 0.22697157 1 -0.175133 0.007156 3.66648 0.007 -0.194058 0.005037 3.921596 0.005 -0.197037 0.003328 3.930892 0.004 -0.087454 -0.192531 0.006656 3.916 0.007
132
+ N N88 1 0.67766271 0.83436531 0.40270753 1 -0.597974 0.105356 3.146965 0.132 -0.585321 0.069659 3.426877 0.091 -0.618826 0.056016 3.43077 0.078 -0.640214 -0.564913 0.076918 3.426494 0.096
133
+ N N89 1 0.32230872 0.33433274 0.59730599 1 -0.598395 0.105398 3.147416 0.132 -0.585648 0.069699 3.42723 0.091 -0.619169 0.056039 3.431096 0.078 -0.640238 -0.565279 0.077014 3.42692 0.096
134
+ N N90 1 0.67766373 0.83436654 0.59729324 1 -0.598076 0.105359 3.146961 0.132 -0.585321 0.069661 3.42678 0.091 -0.618829 0.056019 3.430666 0.078 -0.640172 -0.564915 0.076916 3.426408 0.096
135
+ N N91 1 0.32231274 0.33433372 0.40269411 1 -0.598453 0.10539 3.147461 0.132 -0.5857 0.069696 3.42726 0.091 -0.61922 0.056037 3.431119 0.078 -0.640316 -0.565331 0.077015 3.42695 0.096
136
+ N N92 1 0.83752011 0.37123160 0.09624338 1 -0.597508 -0.113287 3.141046 -0.13 -0.583568 -0.073872 3.41811 -0.091 -0.617575 -0.060638 3.422585 -0.078 -0.639391 -0.563038 -0.080052 3.417499 -0.095
137
+ N N93 1 0.16249269 0.87128661 0.90375204 1 -0.597374 0.104543 3.14158 0.131 -0.583275 0.069434 3.418609 0.091 -0.616836 0.055977 3.422741 0.078 -0.639521 -0.562872 0.076497 3.418067 0.096
138
+ N N94 1 0.83751785 0.37123323 0.90375772 1 -0.597605 -0.113273 3.140994 -0.13 -0.583659 -0.073872 3.418113 -0.091 -0.617658 -0.060639 3.422579 -0.078 -0.639451 -0.563129 -0.080049 3.41751 -0.095
139
+ N N95 1 0.16249496 0.87128829 0.09624575 1 -0.597404 0.104556 3.141663 0.131 -0.583292 0.069435 3.41865 0.091 -0.616857 0.055979 3.422786 0.078 -0.639482 -0.56288 0.076503 3.418103 0.096
140
+ O O96 1 0.38573184 0.65674908 0.40446051 1 -0.624436 0.057439 2.090318 0.078 -0.580217 0.040338 2.356411 0.059 -0.618423 0.032165 2.346264 0.049 -0.324729 -0.553975 0.045836 2.363293 0.064
141
+ O O97 1 0.61411496 0.15679528 0.59555494 1 -0.625033 0.057432 2.09042 0.078 -0.580815 0.040493 2.356828 0.059 -0.618963 0.032257 2.346635 0.05 -0.325266 -0.554686 0.046097 2.363757 0.064
142
+ O O98 1 0.38573538 0.65674810 0.59553836 1 -0.624451 0.057432 2.090454 0.078 -0.580168 0.040336 2.356555 0.059 -0.618375 0.032163 2.346409 0.049 -0.324683 -0.553924 0.04583 2.363438 0.064
143
+ O O99 1 0.61411898 0.15679626 0.40444890 1 -0.624983 0.05743 2.090463 0.078 -0.580785 0.040492 2.35681 0.059 -0.618935 0.032257 2.346624 0.05 -0.325317 -0.554654 0.046098 2.363734 0.064
144
+ O O100 1 0.13686266 0.54239968 0.09568397 1 -0.626528 -0.060832 2.080198 -0.076 -0.582661 -0.042255 2.345153 -0.057 -0.621102 -0.034566 2.335539 -0.049 -0.326463 -0.556444 -0.046888 2.351848 -0.062
145
+ O O101 1 0.86316895 0.04239755 0.90432337 1 -0.626464 0.056077 2.080916 0.076 -0.58253 0.039763 2.345846 0.057 -0.620483 0.031879 2.335915 0.049 -0.326489 -0.556507 0.044999 2.352596 0.062
146
+ O O102 1 0.13685914 0.54240130 0.90431637 1 -0.626436 -0.060831 2.080273 -0.076 -0.582587 -0.042253 2.34522 -0.057 -0.621025 -0.034565 2.335603 -0.049 -0.326434 -0.556372 -0.046883 2.35192 -0.062
147
+ O O103 1 0.86316744 0.04239813 0.09568024 1 -0.626462 0.056091 2.080842 0.076 -0.582536 0.039766 2.34578 0.057 -0.620492 0.031881 2.335849 0.049 -0.3265 -0.556514 0.045007 2.352528 0.062
148
+ O O104 1 0.28621651 0.87332022 0.34855300 1 -0.608939 -0.000456 1.904349 0.0 -0.557425 0.000205 2.11388 0.001 -0.581899 -0.000331 2.102034 0.0 -0.318297 -0.540136 0.000753 2.122219 0.001
149
+ O O105 1 0.71382322 0.37330584 0.65146390 1 -0.609004 0.000508 1.904451 0.001 -0.557375 0.000697 2.114039 0.001 -0.581848 -6.2e-05 2.102195 0.0 -0.318049 -0.540062 0.001654 2.122365 0.003
150
+ O O106 1 0.28621362 0.87332042 0.65144605 1 -0.608976 -0.000456 1.904227 0.0 -0.557425 0.000205 2.113798 0.001 -0.5819 -0.00033 2.101951 0.0 -0.318245 -0.540135 0.000754 2.122142 0.001
151
+ O O107 1 0.71381730 0.37331115 0.34853730 1 -0.608991 0.000505 1.904424 0.001 -0.557373 0.000698 2.113947 0.001 -0.581848 -6.2e-05 2.102102 0.0 -0.31806 -0.540059 0.001654 2.122268 0.003
152
+ O O108 1 0.24553320 0.32719532 0.14890438 1 -0.609878 0.000619 1.89986 0.0 -0.558851 8.6e-05 2.1081 0.0 -0.583255 0.00044 2.096863 0.0 -0.319381 -0.541539 -0.000173 2.115724 0.0
153
+ O O109 1 0.75444033 0.82718912 0.85106284 1 -0.610178 0.000639 1.899409 0.001 -0.55908 0.000913 2.107604 0.002 -0.583522 6.4e-05 2.096344 0.0 -0.319505 -0.54174 0.001886 2.115198 0.003
154
+ O O110 1 0.24552855 0.32719027 0.85109712 1 -0.609834 0.00062 1.899409 0.0 -0.558839 8.5e-05 2.107664 0.0 -0.583248 0.000441 2.096434 0.0 -0.319354 -0.541525 -0.000173 2.11529 0.0
155
+ O O111 1 0.75443617 0.82719417 0.14894123 1 -0.610228 0.00064 1.899517 0.001 -0.559116 0.000912 2.107693 0.002 -0.583542 6.5e-05 2.096402 0.0 -0.319587 -0.541781 0.001885 2.115286 0.003
156
+ O O112 1 0.68659317 0.52999039 0.50000132 1 -0.866832 -0.002246 1.919225 -0.001 -0.828216 -0.001853 2.127248 -0.001 -0.848255 -0.002003 2.086472 -0.001 -0.611696 -0.813727 -0.001507 2.157252 0.0
157
+ O O113 1 0.31327814 0.02997813 0.49999998 1 -0.866833 -0.002369 1.919347 -0.001 -0.828367 -0.001939 2.12745 -0.001 -0.848397 -0.002049 2.086649 -0.001 -0.611784 -0.813873 -0.001662 2.157448 -0.001
158
+ O O114 1 0.84579098 0.68124807 0.00000054 1 -0.885044 0.000513 1.913909 0.001 -0.852874 -7.1e-05 2.125142 0.0 -0.872788 -8.6e-05 2.083948 0.0 -0.615196 -0.838709 8e-06 2.155337 0.0
159
+ O O115 1 0.15419879 0.18125299 0.00000133 1 -0.885189 -0.000581 1.914075 0.0 -0.852942 4.1e-05 2.125186 0.0 -0.872668 -2e-05 2.084193 0.0 -0.61536 -0.838792 5.8e-05 2.155396 0.0
qmof_database/relaxed_structures/qmof-6262763.cif ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH8(C2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.87912968
5
+ _cell_length_b 6.67938390
6
+ _cell_length_c 12.89190600
7
+ _cell_angle_alpha 99.37828594
8
+ _cell_angle_beta 100.55651130
9
+ _cell_angle_gamma 95.72761168
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH8(C2O)4
12
+ _chemical_formula_sum 'Co2 H16 C16 O8'
13
+ _cell_volume 403.85306339
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Co Co0 1 0.23944043 0.30616527 0.42111568 1 1.099551 -2.843038 1.879945 -2.547 1.056759 -2.828189 2.337975 -2.61 1.144189 -2.878946 2.253205 -2.697 0.672305 0.979395 -2.774044 2.411118 -2.522
45
+ Co Co1 1 0.76056910 0.69383662 0.57888585 1 1.099493 2.843037 1.880027 2.547 1.056695 2.828186 2.338076 2.61 1.144129 2.878947 2.253314 2.697 0.672262 0.979326 2.774053 2.411235 2.522
46
+ H H2 1 0.95906048 0.90452093 0.30299308 1 0.104398 -1.1e-05 0.934051 0.0 0.114495 -0.00019 0.992266 0.0 0.116854 -8.5e-05 0.991546 0.0 0.110391 0.112924 -0.000298 0.992597 0.0
47
+ H H3 1 0.04095079 0.09547939 0.69700688 1 0.104432 9e-06 0.934016 0.0 0.114501 0.00019 0.992196 0.0 0.116858 8.5e-05 0.991474 0.0 0.110393 0.112935 0.000298 0.992527 0.0
48
+ H H4 1 0.57366365 0.06136727 0.12722622 1 0.069596 6e-06 0.930561 0.0 0.090159 1e-06 0.99024 0.0 0.090405 1.2e-05 0.990799 0.0 0.093078 0.089864 -1e-05 0.990067 0.0
49
+ H H5 1 0.42633796 0.93863620 0.87277803 1 0.069622 -5e-06 0.930529 0.0 0.090172 -1e-06 0.99023 0.0 0.090418 -1.2e-05 0.990791 0.0 0.093089 0.089878 1.1e-05 0.990054 0.0
50
+ H H6 1 0.94064853 0.11976526 0.17042865 1 0.077879 6e-06 0.926302 0.0 0.095173 -9e-06 0.988847 0.0 0.096111 3.3e-05 0.988281 0.0 0.09636 0.094601 -6.7e-05 0.989168 0.0
51
+ H H7 1 0.05935120 0.88022889 0.82956930 1 0.077863 -5e-06 0.926306 0.0 0.095149 9e-06 0.988866 0.0 0.096086 -3.3e-05 0.988304 0.0 0.096342 0.09458 6.8e-05 0.989183 0.0
52
+ H H8 1 0.86283133 0.86071505 0.00099713 1 0.072986 -2.1e-05 0.98007 0.0 0.085846 -1.5e-05 1.043288 0.0 0.088015 -7e-06 1.042705 0.0 0.091991 0.084252 -2.5e-05 1.043852 0.0
53
+ H H9 1 0.13713607 0.13928511 0.99899847 1 0.072952 2e-05 0.979988 0.0 0.0858 1.5e-05 1.04324 0.0 0.087932 7e-06 1.042702 0.0 0.091937 0.084205 2.5e-05 1.043805 0.0
54
+ H H10 1 0.79739722 0.50496003 0.02046514 1 0.07709 -1.3e-05 0.97685 0.0 0.090536 -1.9e-05 1.03746 0.0 0.092079 -1.3e-05 1.03802 0.0 0.09587 0.089425 -2.6e-05 1.037171 0.0
55
+ H H11 1 0.20257216 0.49504008 0.97952826 1 0.077099 1.5e-05 0.976881 0.0 0.090544 1.9e-05 1.037462 0.0 0.092087 1.3e-05 1.038022 0.0 0.09592 0.089434 2.6e-05 1.037174 0.0
56
+ H H12 1 0.85381307 0.50782528 0.22927195 1 0.092687 0.000194 0.944292 0.0 0.110453 0.000255 1.004693 0.0 0.111481 0.000255 1.004905 0.0 0.096553 0.109668 0.000249 1.004666 0.0
57
+ H H13 1 0.14618631 0.49216731 0.77072432 1 0.092695 -0.000198 0.944267 0.0 0.110458 -0.000255 1.004688 0.0 0.111485 -0.000255 1.004909 0.0 0.096557 0.109674 -0.000249 1.004661 0.0
58
+ H H14 1 0.51485122 0.41929034 0.15070933 1 0.074419 5.3e-05 0.938798 0.0 0.090355 5.5e-05 1.004004 0.0 0.091004 6.5e-05 1.004451 0.0 0.093064 0.08985 4e-05 1.003794 0.0
59
+ H H15 1 0.48513770 0.58071300 0.84929022 1 0.074418 -5.5e-05 0.938844 0.0 0.090354 -5.5e-05 1.004057 0.0 0.091004 -6.5e-05 1.004506 0.0 0.093063 0.08985 -4e-05 1.003846 0.0
60
+ H H16 1 0.34261931 0.74052222 0.20018592 1 0.08679 0.00041 0.923312 0.001 0.098073 0.000254 0.981326 0.0 0.099428 0.000194 0.982432 0.0 0.103609 0.096916 0.000331 0.980871 0.0
61
+ H H17 1 0.65739272 0.25948128 0.79981899 1 0.086789 -0.000409 0.923376 -0.001 0.098111 -0.000254 0.981316 0.0 0.099466 -0.000194 0.982424 0.0 0.103612 0.096956 -0.000331 0.980861 0.0
62
+ C C18 1 0.65350304 0.09748506 0.33747571 1 0.693777 0.007045 3.774138 0.013 0.653938 -0.002089 4.073598 0.0 0.694334 -0.001882 4.06655 -0.001 0.229647 0.623452 -0.001529 4.076931 0.001
63
+ C C19 1 0.34650807 0.90251379 0.66252645 1 0.69389 -0.007059 3.774149 -0.013 0.653991 0.002089 4.073609 0.0 0.694386 0.001882 4.066561 0.001 0.229654 0.623501 0.001529 4.07694 -0.001
64
+ C C20 1 0.74711041 0.92720450 0.26464740 1 -0.142152 -0.00458 3.636451 -0.008 -0.148841 -0.002602 3.86652 -0.004 -0.155911 -0.001594 3.880107 -0.003 -0.087374 -0.143522 -0.003739 3.857319 -0.006
65
+ C C21 1 0.25289677 0.07279585 0.73535385 1 -0.142352 0.00459 3.636687 0.008 -0.148841 0.002602 3.86644 0.004 -0.155909 0.001593 3.880025 0.003 -0.087366 -0.143523 0.003738 3.85724 0.006
66
+ C C22 1 0.76500675 0.99522877 0.15703095 1 -0.099112 0.000172 3.706286 0.0 -0.144721 -6.6e-05 3.962616 0.0 -0.143903 3e-06 3.976326 0.0 -0.154153 -0.145212 -0.000125 3.953134 0.0
67
+ C C23 1 0.23499154 0.00476849 0.84296949 1 -0.099093 -0.000175 3.706228 0.0 -0.14475 6.6e-05 3.962535 0.0 -0.143933 -4e-06 3.976243 0.0 -0.154165 -0.145234 0.000125 3.95304 0.0
68
+ C C24 1 0.80271695 0.82132262 0.07351168 1 -0.104762 0.0 3.739728 0.0 -0.119745 -1.9e-05 4.003913 0.0 -0.122514 1.1e-05 4.02501 0.0 -0.109794 -0.117828 -5.6e-05 3.989651 0.0
69
+ C C25 1 0.19726870 0.17868674 0.92648426 1 -0.104804 1.6e-05 3.739933 0.0 -0.119802 1.9e-05 4.004156 0.0 -0.122545 -1.1e-05 4.025262 0.0 -0.109819 -0.117883 5.6e-05 3.989893 0.0
70
+ C C26 1 0.76518880 0.62478920 0.08380984 1 -0.076578 -0.000121 3.747204 0.0 -0.091471 -0.000103 4.008656 0.0 -0.092274 -9.1e-05 4.029435 0.0 -0.101545 -0.090913 -0.000118 3.994579 0.0
71
+ C C27 1 0.23479102 0.37519876 0.91618558 1 -0.076498 0.000101 3.747511 0.0 -0.091375 0.000103 4.008968 0.0 -0.092172 9.1e-05 4.029732 0.0 -0.101523 -0.09082 0.000118 3.994892 0.0
72
+ C C28 1 0.67387999 0.55554601 0.17831288 1 -0.119942 -0.000138 3.704512 0.0 -0.162552 -4.8e-05 3.952035 0.0 -0.162995 2e-05 3.966065 0.0 -0.157966 -0.162235 -0.00015 3.942623 0.0
73
+ C C29 1 0.32612028 0.44445121 0.82168536 1 -0.119984 0.000152 3.704544 0.0 -0.162568 4.8e-05 3.951954 0.0 -0.163005 -2.1e-05 3.965964 0.0 -0.15797 -0.162266 0.00015 3.942582 0.0
74
+ C C30 1 0.55178887 0.72475998 0.24498249 1 -0.118967 0.000248 3.622004 0.001 -0.123479 -0.000103 3.848363 0.0 -0.130253 -3.6e-05 3.861575 0.0 -0.084509 -0.118552 -0.0002 3.840029 0.0
75
+ C C31 1 0.44822016 0.27523886 0.75501954 1 -0.118866 -0.000256 3.622061 -0.001 -0.123387 0.000104 3.848296 0.0 -0.130156 3.6e-05 3.861516 0.0 -0.084467 -0.118463 0.0002 3.83996 0.0
76
+ C C32 1 0.51392856 0.65461999 0.34804048 1 0.710687 -0.000773 3.77933 -0.001 0.668619 -0.000356 4.080996 0.0 0.711219 -0.000211 4.070502 0.0 0.23445 0.636333 -0.000525 4.087308 0.0
77
+ C C33 1 0.48608283 0.34538039 0.65196181 1 0.71047 0.000773 3.779415 0.001 0.668355 0.000356 4.081182 0.0 0.71094 0.000212 4.070713 0.0 0.234336 0.63608 0.000524 4.087475 0.0
78
+ O O34 1 0.82632059 0.25167845 0.39064908 1 -0.624035 -0.051267 2.080596 -0.085 -0.594979 -0.039921 2.376633 -0.061 -0.635573 -0.030923 2.357868 -0.046 -0.303766 -0.560562 -0.049362 2.38831 -0.075
79
+ O O35 1 0.17369048 0.74832038 0.60935230 1 -0.624039 0.051271 2.080492 0.085 -0.594973 0.039921 2.376535 0.061 -0.635568 0.030923 2.35777 0.046 -0.303734 -0.56056 0.04936 2.388231 0.075
80
+ O O36 1 0.39122723 0.08491263 0.33943033 1 -0.614767 -0.055973 2.096619 -0.094 -0.574979 -0.040431 2.374191 -0.063 -0.616837 -0.030892 2.359752 -0.047 -0.30365 -0.54106 -0.049794 2.383817 -0.078
81
+ O O37 1 0.60878207 0.91508775 0.66057184 1 -0.614773 0.055977 2.096731 0.094 -0.575018 0.040431 2.374373 0.063 -0.616876 0.030892 2.359933 0.047 -0.303665 -0.541095 0.049789 2.384002 0.078
82
+ O O38 1 0.70230270 0.72505777 0.43183205 1 -0.62008 0.046746 2.141958 0.073 -0.58642 0.033995 2.439846 0.046 -0.62739 0.026409 2.419991 0.034 -0.30201 -0.552714 0.041179 2.45274 0.057
83
+ O O39 1 0.29770721 0.27494570 0.56817195 1 -0.620013 -0.046745 2.141947 -0.073 -0.58636 -0.033994 2.439876 -0.046 -0.627318 -0.026409 2.420014 -0.034 -0.30198 -0.552661 -0.041179 2.452773 -0.057
84
+ O O40 1 0.30177196 0.52199490 0.34227398 1 -0.639437 -0.046673 2.130717 -0.074 -0.607197 -0.034585 2.432894 -0.048 -0.64745 -0.026675 2.412636 -0.035 -0.312539 -0.574059 -0.042222 2.446117 -0.06
85
+ O O41 1 0.69823364 0.47800849 0.65772664 1 -0.63933 0.046674 2.130704 0.074 -0.607078 0.034586 2.432886 0.048 -0.647329 0.026676 2.412643 0.035 -0.312486 -0.573935 0.04222 2.446096 0.06
qmof_database/relaxed_structures/qmof-664e406.cif ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH10C11N3O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.44803236
5
+ _cell_length_b 6.87445785
6
+ _cell_length_c 25.55837022
7
+ _cell_angle_alpha 90.00038594
8
+ _cell_angle_beta 89.99940512
9
+ _cell_angle_gamma 106.79606543
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH10C11N3O2
12
+ _chemical_formula_sum 'Ag4 H40 C44 N12 O8'
13
+ _cell_volume 1084.58782670
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.47838189 0.78289812 0.98157948 1 0 0.537789 0 1.416009 0 0 0.391846 0 1.87332 0 0 0.426505 0 1.821595 0 0 0.449271 0.366772 0 1.909886 0
49
+ Ag Ag1 1 0.97839047 0.28290233 0.51842170 1 0 0.537761 0 1.416056 0 0 0.391821 0 1.873353 0 0 0.426484 0 1.821622 0 0 0.44927 0.366745 0 1.909921 0
50
+ Ag Ag2 1 0.52161473 0.21710675 0.01842048 1 0 0.537786 0 1.415999 0 0 0.391804 0 1.873352 0 0 0.426488 0 1.821588 0 0 0.449255 0.366731 0 1.909928 0
51
+ Ag Ag3 1 0.02161545 0.71710252 0.48157865 1 0 0.537803 0 1.415971 0 0 0.391836 0 1.873321 0 0 0.426508 0 1.821562 0 0 0.449258 0.366758 0 1.909896 0
52
+ H H4 1 0.81469572 0.67711411 0.03255560 1 0 0.348853 0 0.927086 0 0 0.327341 0 0.994197 0 0 0.336018 0 0.986659 0 0 0.297849 0.321198 0 0.999534 0
53
+ H H5 1 0.31469382 0.17710990 0.46744504 1 0 0.348821 0 0.927095 0 0 0.327312 0 0.994212 0 0 0.335989 0 0.986675 0 0 0.297832 0.321168 0 0.999553 0
54
+ H H6 1 0.18530387 0.32289531 0.96744592 1 0 0.348845 0 0.92708 0 0 0.327338 0 0.994172 0 0 0.336015 0 0.986635 0 0 0.297852 0.321188 0 0.999521 0
55
+ H H7 1 0.68530543 0.82289344 0.53255726 1 0 0.348795 0 0.927161 0 0 0.327284 0 0.994252 0 0 0.33596 0 0.986716 0 0 0.297832 0.321141 0 0.999583 0
56
+ H H8 1 0.09601128 0.70769539 0.03775369 1 0 0.339366 0 0.932631 0 0 0.317677 0 1.003623 0 0 0.326965 0 0.994777 0 0 0.289552 0.311113 0 1.00978 0
57
+ H H9 1 0.59601077 0.20769443 0.46224602 1 0 0.339372 0 0.932566 0 0 0.317686 0 1.003551 0 0 0.326972 0 0.994712 0 0 0.289565 0.311124 0 1.009705 0
58
+ H H10 1 0.90399464 0.29230946 0.96224510 1 0 0.339381 0 0.932618 0 0 0.317684 0 1.003616 0 0 0.326973 0 0.994768 0 0 0.289567 0.311119 0 1.009763 0
59
+ H H11 1 0.40399421 0.79230738 0.53775551 1 0 0.339416 0 0.932588 0 0 0.317712 0 1.003581 0 0 0.326999 0 0.994737 0 0 0.289594 0.31115 0 1.009721 0
60
+ H H12 1 0.15871347 0.53737958 0.17763131 1 0 0.092379 0 0.973048 0 0 0.101496 0 1.038655 0 0 0.105068 0 1.035828 0 0 0.09864 0.09896 0 1.040616 0
61
+ H H13 1 0.65869764 0.03738557 0.32237223 1 0 0.092279 0 0.97313 0 0 0.101389 0 1.03875 0 0 0.104963 0 1.035918 0 0 0.098573 0.098855 0 1.0407 0
62
+ H H14 1 0.84130444 0.46263893 0.82237100 1 0 0.092329 0 0.973093 0 0 0.101461 0 1.038692 0 0 0.105034 0 1.035865 0 0 0.098627 0.098927 0 1.040646 0
63
+ H H15 1 0.34129750 0.96263451 0.67763321 1 0 0.092342 0 0.973077 0 0 0.101484 0 1.038677 0 0 0.10505 0 1.035858 0 0 0.098681 0.098951 0 1.040626 0
64
+ H H16 1 0.19489049 0.34751661 0.25958116 1 0 0.086098 0 0.951005 0 0 0.099101 0 1.007525 0 0 0.101432 0 1.007739 0 0 0.098289 0.097447 0 1.00747 0
65
+ H H17 1 0.69485772 0.84753176 0.24041971 1 0 0.086223 0 0.95086 0 0 0.099185 0 1.007404 0 0 0.101519 0 1.007615 0 0 0.098314 0.097529 0 1.007357 0
66
+ H H18 1 0.80513665 0.65248667 0.74041959 1 0 0.086144 0 0.950828 0 0 0.099115 0 1.007376 0 0 0.101445 0 1.007589 0 0 0.098291 0.097459 0 1.007326 0
67
+ H H19 1 0.30511153 0.15248989 0.75958221 1 0 0.086192 0 0.950904 0 0 0.099092 0 1.00753 0 0 0.101423 0 1.007744 0 0 0.098301 0.09744 0 1.007477 0
68
+ H H20 1 0.52088221 0.22661740 0.27149610 1 0 0.082219 0 0.972018 0 0 0.094138 0 1.032492 0 0 0.096587 0 1.031316 0 0 0.097271 0.092379 0 1.033369 0
69
+ H H21 1 0.02084228 0.72661840 0.22849875 1 0 0.082256 0 0.97182 0 0 0.094222 0 1.032269 0 0 0.096671 0 1.03109 0 0 0.097298 0.092463 0 1.033148 0
70
+ H H22 1 0.47913665 0.77336918 0.72849956 1 0 0.082267 0 0.971892 0 0 0.094191 0 1.032383 0 0 0.096642 0 1.031203 0 0 0.097285 0.092431 0 1.033262 0
71
+ H H23 1 0.97910966 0.27337743 0.77149886 1 0 0.082208 0 0.972001 0 0 0.094102 0 1.03251 0 0 0.09655 0 1.031334 0 0 0.097274 0.092344 0 1.03339 0
72
+ H H24 1 0.80647707 0.29475642 0.20309158 1 0 0.083939 0 0.967025 0 0 0.094568 0 1.029412 0 0 0.096826 0 1.029875 0 0 0.096593 0.092958 0 1.02914 0
73
+ H H25 1 0.30644099 0.79475392 0.29690186 1 0 0.084044 0 0.966867 0 0 0.094679 0 1.029214 0 0 0.096938 0 1.029678 0 0 0.096644 0.0931 0 1.02891 0
74
+ H H26 1 0.19354024 0.70523017 0.79690291 1 0 0.084042 0 0.96701 0 0 0.094706 0 1.0293 0 0 0.096965 0 1.029763 0 0 0.096646 0.093104 0 1.029021 0
75
+ H H27 1 0.69352349 0.20523733 0.70309301 1 0 0.08402 0 0.966896 0 0 0.094642 0 1.029282 0 0 0.096901 0 1.029745 0 0 0.09662 0.093034 0 1.02901 0
76
+ H H28 1 0.76501296 0.48114363 0.12166759 1 0 0.105208 0 0.948696 0 0 0.115222 0 1.009971 0 0 0.119076 0 1.007482 0 0 0.103157 0.11241 0 1.011868 0
77
+ H H29 1 0.26499278 0.98113326 0.37832707 1 0 0.105338 0 0.9487 0 0 0.115363 0 1.009931 0 0 0.11923 0 1.007399 0 0 0.103224 0.112525 0 1.011863 0
78
+ H H30 1 0.23499572 0.51885513 0.87832689 1 0 0.1053 0 0.948783 0 0 0.115294 0 1.01007 0 0 0.119153 0 1.007561 0 0 0.103188 0.112455 0 1.012 0
79
+ H H31 1 0.73499650 0.01885794 0.62167015 1 0 0.10525 0 0.948828 0 0 0.115302 0 1.010052 0 0 0.119161 0 1.007551 0 0 0.103173 0.11247 0 1.011971 0
80
+ H H32 1 0.70577777 0.93450432 0.87593408 1 0 0.067971 0 0.937614 0 0 0.080404 0 0.999265 0 0 0.081849 0 0.996746 0 0 0.11547 0.079235 0 1.001284 0
81
+ H H33 1 0.20578023 0.43450840 0.62406651 1 0 0.067978 0 0.937525 0 0 0.080382 0 0.999212 0 0 0.081827 0 0.996689 0 0 0.115485 0.079215 0 1.001228 0
82
+ H H34 1 0.29421555 0.06548991 0.12406588 1 0 0.067874 0 0.937487 0 0 0.080322 0 0.999163 0 0 0.081765 0 0.99665 0 0 0.115449 0.079153 0 1.001182 0
83
+ H H35 1 0.79423203 0.56549188 0.37593658 1 0 0.067861 0 0.937626 0 0 0.080385 0 0.999204 0 0 0.081831 0 0.996684 0 0 0.115468 0.079214 0 1.001225 0
84
+ H H36 1 0.07287148 0.05036614 0.83365678 1 0 0.109552 0 0.983986 0 0 0.11958 0 1.047359 0 0 0.122035 0 1.048895 0 0 0.103783 0.11785 0 1.04646 0
85
+ H H37 1 0.57286783 0.55036029 0.66634426 1 0 0.109547 0 0.984043 0 0 0.119566 0 1.047427 0 0 0.122021 0 1.048963 0 0 0.103769 0.117836 0 1.046528 0
86
+ H H38 1 0.92711436 0.94961899 0.16634044 1 0 0.109574 0 0.984034 0 0 0.119631 0 1.047373 0 0 0.122086 0 1.048908 0 0 0.103805 0.117902 0 1.046472 0
87
+ H H39 1 0.42713493 0.44962936 0.33365883 1 0 0.109592 0 0.983851 0 0 0.119618 0 1.047234 0 0 0.122072 0 1.04877 0 0 0.103799 0.117887 0 1.046337 0
88
+ H H40 1 0.38601925 0.99238798 0.88429815 1 0 0.067899 0 0.946834 0 0 0.080892 0 1.00897 0 0 0.082174 0 1.006571 0 0 0.11574 0.079795 0 1.010974 0
89
+ H H41 1 0.88602382 0.49239221 0.61570090 1 0 0.067897 0 0.946754 0 0 0.080856 0 1.008936 0 0 0.082138 0 1.006539 0 0 0.115724 0.079759 0 1.010939 0
90
+ H H42 1 0.61396706 0.00759866 0.11569907 1 0 0.067939 0 0.946853 0 0 0.080917 0 1.009 0 0 0.082198 0 1.006605 0 0 0.115731 0.079823 0 1.011004 0
91
+ H H43 1 0.11398688 0.50760807 0.38430102 1 0 0.067919 0 0.946754 0 0 0.080927 0 1.008875 0 0 0.08221 0 1.006475 0 0 0.115755 0.079822 0 1.010873 0
92
+ C C44 1 0.41846305 0.61909282 0.09495402 1 0 0.63355 0 3.950515 0 0 0.578096 0 4.24805 0 0 0.611365 0 4.243254 0 0 0.194644 0.555576 0 4.250375 0
93
+ C C45 1 0.91846247 0.11909400 0.40504703 1 0 0.633798 0 3.950051 0 0 0.578325 0 4.247612 0 0 0.611591 0 4.242817 0 0 0.194763 0.555805 0 4.249943 0
94
+ C C46 1 0.58154907 0.38091202 0.90504438 1 0 0.633803 0 3.95037 0 0 0.578347 0 4.247899 0 0 0.611616 0 4.243104 0 0 0.194784 0.555824 0 4.250227 0
95
+ C C47 1 0.08154655 0.88091085 0.59495567 1 0 0.633677 0 3.950447 0 0 0.578273 0 4.247925 0 0 0.611542 0 4.243127 0 0 0.194759 0.555748 0 4.250252 0
96
+ C C48 1 0.45826338 0.52038838 0.14513588 1 0 -0.073752 0 3.768264 0 0 -0.046969 0 3.997169 0 0 -0.054995 0 4.021556 0 0 -0.023787 -0.041849 0 3.980778 0
97
+ C C49 1 0.95825020 0.02038727 0.35486412 1 0 -0.073726 0 3.768403 0 0 -0.046941 0 3.997279 0 0 -0.05497 0 4.021671 0 0 -0.023832 -0.041821 0 3.980883 0
98
+ C C50 1 0.54174268 0.47961191 0.85486369 1 0 -0.073738 0 3.768389 0 0 -0.046924 0 3.997248 0 0 -0.054951 0 4.021632 0 0 -0.023722 -0.041806 0 3.980858 0
99
+ C C51 1 0.04174116 0.97962065 0.64513467 1 0 -0.073629 0 3.768325 0 0 -0.046855 0 3.997222 0 0 -0.054883 0 4.02161 0 0 -0.023745 -0.041735 0 3.980826 0
100
+ C C52 1 0.30032713 0.48473147 0.18451298 1 0 -0.084212 0 3.761751 0 0 -0.107166 0 4.005142 0 0 -0.107431 0 4.025946 0 0 -0.090343 -0.106705 0 3.990937 0
101
+ C C53 1 0.80030909 0.98473408 0.31548943 1 0 -0.084188 0 3.761941 0 0 -0.107149 0 4.005296 0 0 -0.107416 0 4.026102 0 0 -0.0903 -0.106688 0 3.991097 0
102
+ C C54 1 0.69968640 0.51527793 0.81548738 1 0 -0.08425 0 3.761886 0 0 -0.107247 0 4.005295 0 0 -0.107513 0 4.026099 0 0 -0.090394 -0.106786 0 3.991096 0
103
+ C C55 1 0.19967425 0.01528298 0.68451445 1 0 -0.084211 0 3.761911 0 0 -0.107184 0 4.005282 0 0 -0.107447 0 4.026086 0 0 -0.090363 -0.106722 0 3.991082 0
104
+ C C56 1 0.32177617 0.37936168 0.22980995 1 0 -0.084041 0 3.791498 0 0 -0.094618 0 4.040667 0 0 -0.098034 0 4.0631 0 0 -0.095998 -0.092342 0 4.025368 0
105
+ C C57 1 0.82174010 0.87936514 0.27018947 1 0 -0.084058 0 3.791443 0 0 -0.094583 0 4.040596 0 0 -0.098001 0 4.06303 0 0 -0.095951 -0.09231 0 4.025303 0
106
+ C C58 1 0.67824801 0.62063705 0.77018884 1 0 -0.083976 0 3.791468 0 0 -0.094496 0 4.040594 0 0 -0.097912 0 4.063027 0 0 -0.095943 -0.092221 0 4.025297 0
107
+ C C59 1 0.17823361 0.12064586 0.72981128 1 0 -0.084089 0 3.791518 0 0 -0.094569 0 4.040653 0 0 -0.097984 0 4.063083 0 0 -0.096014 -0.092298 0 4.025365 0
108
+ C C60 1 0.50421188 0.31074349 0.23637658 1 0 -0.068443 0 3.775965 0 0 -0.082097 0 4.018981 0 0 -0.082617 0 4.040517 0 0 -0.092497 -0.081477 0 4.004175 0
109
+ C C61 1 0.00418124 0.81075415 0.26361963 1 0 -0.068429 0 3.775803 0 0 -0.082162 0 4.018863 0 0 -0.082684 0 4.040401 0 0 -0.092511 -0.081545 0 4.004073 0
110
+ C C62 1 0.49581009 0.68924308 0.76362025 1 0 -0.068444 0 3.776158 0 0 -0.08215 0 4.019197 0 0 -0.082671 0 4.040735 0 0 -0.092512 -0.08153 0 4.004395 0
111
+ C C63 1 0.99578411 0.18925990 0.73637798 1 0 -0.068553 0 3.776098 0 0 -0.082201 0 4.019101 0 0 -0.08272 0 4.040635 0 0 -0.092567 -0.081585 0 4.004306 0
112
+ C C64 1 0.66482291 0.34922912 0.19784148 1 0 -0.091063 0 3.792213 0 0 -0.099905 0 4.038861 0 0 -0.104014 0 4.061917 0 0 -0.097433 -0.097124 0 4.023099 0
113
+ C C65 1 0.16479283 0.84922670 0.30215400 1 0 -0.09123 0 3.79198 0 0 -0.10004 0 4.03862 0 0 -0.104153 0 4.061682 0 0 -0.097507 -0.097284 0 4.022846 0
114
+ C C66 1 0.33519413 0.65076658 0.80215262 1 0 -0.091249 0 3.79213 0 0 -0.100055 0 4.038721 0 0 -0.104167 0 4.061781 0 0 -0.09748 -0.097278 0 4.022951 0
115
+ C C67 1 0.83518533 0.15077364 0.69784518 1 0 -0.090975 0 3.792146 0 0 -0.09979 0 4.038769 0 0 -0.1039 0 4.061827 0 0 -0.097352 -0.09701 0 4.023003 0
116
+ C C68 1 0.64216785 0.45339563 0.15226084 1 0 -0.082005 0 3.736366 0 0 -0.10682 0 3.987032 0 0 -0.10662 0 4.006606 0 0 -0.089126 -0.106741 0 3.973828 0
117
+ C C69 1 0.14215302 0.95339845 0.34773566 1 0 -0.082249 0 3.736489 0 0 -0.107063 0 3.987097 0 0 -0.106855 0 4.006671 0 0 -0.089236 -0.106972 0 3.973929 0
118
+ C C70 1 0.35783646 0.54659402 0.84773600 1 0 -0.082107 0 3.736372 0 0 -0.106934 0 3.987024 0 0 -0.106728 0 4.006593 0 0 -0.089208 -0.106836 0 3.973844 0
119
+ C C71 1 0.85784050 0.04660642 0.65226156 1 0 -0.08224 0 3.736591 0 0 -0.107098 0 3.987241 0 0 -0.106894 0 4.006809 0 0 -0.089247 -0.107001 0 3.974042 0
120
+ C C72 1 0.99265102 0.79998652 0.96817421 1 0 0.638362 0 3.783442 0 0 0.592785 0 4.042494 0 0 0.620318 0 4.052008 0 0 0.345349 0.574148 0 4.035756 0
121
+ C C73 1 0.49265077 0.29998459 0.53182696 1 0 0.638382 0 3.783419 0 0 0.592687 0 4.042631 0 0 0.620233 0 4.052127 0 0 0.345355 0.574049 0 4.035895 0
122
+ C C74 1 0.00734884 0.20001378 0.03182614 1 0 0.638247 0 3.783608 0 0 0.592717 0 4.042544 0 0 0.620187 0 4.052154 0 0 0.345313 0.574078 0 4.035802 0
123
+ C C75 1 0.50735387 0.70001114 0.46817535 1 0 0.638605 0 3.783653 0 0 0.592899 0 4.042771 0 0 0.620442 0 4.052266 0 0 0.34538 0.574259 0 4.036044 0
124
+ C C76 1 0.84807918 0.91468085 0.89556933 1 0 0.22782 0 3.725185 0 0 0.189252 0 3.978634 0 0 0.205802 0 3.992659 0 0 0.068146 0.178382 0 3.969093 0
125
+ C C77 1 0.34808283 0.41468613 0.60443047 1 0 0.227851 0 3.725137 0 0 0.189293 0 3.978605 0 0 0.205846 0 3.992626 0 0 0.068129 0.178421 0 3.969068 0
126
+ C C78 1 0.15190652 0.08530884 0.10443024 1 0 0.227947 0 3.724925 0 0 0.189335 0 3.97841 0 0 0.205883 0 3.992439 0 0 0.068146 0.178463 0 3.968859 0
127
+ C C79 1 0.65192585 0.58531263 0.39557262 1 0 0.227957 0 3.724864 0 0 0.189278 0 3.978303 0 0 0.205818 0 3.992333 0 0 0.068133 0.178408 0 3.968767 0
128
+ C C80 1 0.05064732 0.97875925 0.87186782 1 0 -0.229749 0 3.749997 0 0 -0.241902 0 4.00574 0 0 -0.257634 0 4.028124 0 0 -0.113005 -0.231833 0 3.990882 0
129
+ C C81 1 0.55064429 0.47876065 0.62813248 1 0 -0.229805 0 3.750059 0 0 -0.241942 0 4.005781 0 0 -0.257674 0 4.028162 0 0 -0.113016 -0.231874 0 3.990924 0
130
+ C C82 1 0.94934459 0.02123042 0.12813058 1 0 -0.229834 0 3.750092 0 0 -0.242003 0 4.005827 0 0 -0.257734 0 4.02821 0 0 -0.113056 -0.231931 0 3.990964 0
131
+ C C83 1 0.44935071 0.52122902 0.37187179 1 0 -0.229681 0 3.749762 0 0 -0.241854 0 4.005527 0 0 -0.257586 0 4.027916 0 0 -0.112962 -0.231788 0 3.990671 0
132
+ C C84 1 0.22150201 0.94559175 0.89969719 1 0 0.201014 0 3.752803 0 0 0.16168 0 4.006215 0 0 0.177121 0 4.022413 0 0 0.057838 0.151561 0 3.995179 0
133
+ C C85 1 0.72149656 0.44558664 0.60030416 1 0 0.201027 0 3.75268 0 0 0.161714 0 4.006089 0 0 0.177153 0 4.022289 0 0 0.057861 0.151598 0 3.995048 0
134
+ C C86 1 0.77849475 0.05440855 0.10030238 1 0 0.201008 0 3.753035 0 0 0.161665 0 4.006459 0 0 0.177111 0 4.022658 0 0 0.057863 0.151544 0 3.995423 0
135
+ C C87 1 0.27850404 0.55440606 0.39969971 1 0 0.200939 0 3.752995 0 0 0.161607 0 4.006365 0 0 0.177041 0 4.022575 0 0 0.057769 0.151504 0 3.995314 0
136
+ N N88 1 0.96516854 0.71601550 0.01538768 1 0 -0.685014 0 3.110495 0 0 -0.646711 0 3.348586 0 0 -0.670856 0 3.344897 0 0 -0.568988 -0.629813 0 3.350743 0
137
+ N N89 1 0.46516662 0.21600852 0.48461382 1 0 -0.685008 0 3.110419 0 0 -0.646669 0 3.348551 0 0 -0.67082 0 3.34486 0 0 -0.568991 -0.629773 0 3.35071 0
138
+ N N90 1 0.03483617 0.28399543 0.98461307 1 0 -0.684982 0 3.110416 0 0 -0.646675 0 3.348461 0 0 -0.6708 0 3.344797 0 0 -0.569001 -0.629762 0 3.350628 0
139
+ N N91 1 0.53483869 0.78399937 0.51538927 1 0 -0.685148 0 3.110483 0 0 -0.646744 0 3.348543 0 0 -0.670898 0 3.344851 0 0 -0.569059 -0.629838 0 3.350697 0
140
+ N N92 1 0.81682870 0.82939333 0.94294751 1 0 -0.457248 0 3.147109 0 0 -0.377088 0 3.423843 0 0 -0.403617 0 3.43484 0 0 -0.343613 -0.358888 0 3.416339 0
141
+ N N93 1 0.31682504 0.32938876 0.55705300 1 0 -0.457264 0 3.147253 0 0 -0.377038 0 3.423963 0 0 -0.403567 0 3.434947 0 0 -0.343619 -0.358839 0 3.416458 0
142
+ N N94 1 0.18316421 0.17061458 0.05705128 1 0 -0.457254 0 3.1472 0 0 -0.377079 0 3.423891 0 0 -0.40357 0 3.434867 0 0 -0.343595 -0.358904 0 3.416457 0
143
+ N N95 1 0.68317528 0.67061305 0.44295165 1 0 -0.457363 0 3.147298 0 0 -0.377112 0 3.424074 0 0 -0.403612 0 3.435015 0 0 -0.343608 -0.358914 0 3.416573 0
144
+ N N96 1 0.19626840 0.85450243 0.94667276 1 0 -0.475486 0 3.239211 0 0 -0.385121 0 3.524743 0 0 -0.413128 0 3.535047 0 0 -0.358594 -0.365994 0 3.517511 0
145
+ N N97 1 0.69626918 0.35450112 0.55332733 1 0 -0.475499 0 3.239142 0 0 -0.385069 0 3.524658 0 0 -0.413079 0 3.534955 0 0 -0.358587 -0.365943 0 3.517424 0
146
+ N N98 1 0.80373051 0.14549483 0.05332721 1 0 -0.475466 0 3.239379 0 0 -0.385085 0 3.524845 0 0 -0.41308 0 3.535178 0 0 -0.358559 -0.365959 0 3.517616 0
147
+ N N99 1 0.30374261 0.64549763 0.44667341 1 0 -0.475602 0 3.239528 0 0 -0.385224 0 3.525115 0 0 -0.413238 0 3.535417 0 0 -0.35856 -0.3661 0 3.517884 0
148
+ O O100 1 0.54775940 0.61962295 0.05661338 1 0 -0.66018 0 2.133818 0 0 -0.577736 0 2.405283 0 0 -0.607763 0 2.392648 0 0 -0.334157 -0.556287 0 2.412718 0
149
+ O O101 1 0.04775198 0.11960773 0.44338669 1 0 -0.660222 0 2.133619 0 0 -0.577813 0 2.405123 0 0 -0.607839 0 2.392487 0 0 -0.334185 -0.556358 0 2.412536 0
150
+ O O102 1 0.45225332 0.38037885 0.94338384 1 0 -0.660325 0 2.133991 0 0 -0.577934 0 2.405517 0 0 -0.607959 0 2.392876 0 0 -0.334292 -0.556492 0 2.412972 0
151
+ O O103 1 0.95224781 0.88037737 0.55661640 1 0 -0.660258 0 2.133781 0 0 -0.577914 0 2.405308 0 0 -0.607939 0 2.39267 0 0 -0.334294 -0.556492 0 2.412806 0
152
+ O O104 1 0.26073654 0.69265924 0.09325191 1 0 -0.630825 0 1.964539 0 0 -0.577932 0 2.198904 0 0 -0.602439 0 2.190343 0 0 -0.324042 -0.560698 0 2.204059 0
153
+ O O105 1 0.76073778 0.19266652 0.40675086 1 0 -0.6309 0 1.964399 0 0 -0.577988 0 2.198751 0 0 -0.602496 0 2.190194 0 0 -0.324068 -0.560756 0 2.203905 0
154
+ O O106 1 0.73927989 0.30733951 0.90674687 1 0 -0.630877 0 1.964181 0 0 -0.57796 0 2.198514 0 0 -0.60247 0 2.189956 0 0 -0.32404 -0.560723 0 2.203663 0
155
+ O O107 1 0.23927016 0.80733984 0.59325458 1 0 -0.63081 0 1.964412 0 0 -0.577918 0 2.198739 0 0 -0.602424 0 2.190179 0 0 -0.324035 -0.560684 0 2.203892 0
qmof_database/relaxed_structures/qmof-68146ae.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H24C44N5Cl5O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.67304344
5
+ _cell_length_b 13.42458772
6
+ _cell_length_c 17.24920602
7
+ _cell_angle_alpha 90.74499947
8
+ _cell_angle_beta 99.22781596
9
+ _cell_angle_gamma 98.08800243
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H24C44N5Cl5O8
12
+ _chemical_formula_sum 'Zn2 H24 C44 N5 Cl5 O8'
13
+ _cell_volume 2865.92367641
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 0.61703785 0.48344994 0.52143776 1 1.328944 0 0.676765 0.883897 0 2.31758 0
35
+ Zn Zn1 1 0.38469434 0.50278913 0.48085896 1 1.311193 0 0.679647 0.883814 0 2.32192 0
36
+ H H2 1 0.35827236 0.55415141 0.23791246 1 0.097133 0 0.092831 0.099382 0 1.032555 0
37
+ H H3 1 0.32808504 0.62332790 0.85334305 1 0.0515 0 0.099444 0.100793 0 1.006886 0
38
+ H H4 1 0.26308464 0.19570223 0.54669995 1 0.084266 0 0.104176 0.111595 0 0.995327 0
39
+ H H5 1 0.32310975 0.86299000 0.59673615 1 0.032236 0 0.100216 0.102785 0 0.995464 0
40
+ H H6 1 0.24674704 0.01394457 0.58102645 1 0.034412 0 0.100548 0.102027 0 0.998352 0
41
+ H H7 1 0.71108518 0.75910310 0.39550395 1 0.074192 0 0.100783 0.104114 0 1.002228 0
42
+ H H8 1 0.58662500 0.03927886 0.36190355 1 0.092703 0 0.086801 0.090722 0 1.074114 0
43
+ H H9 1 0.70192975 0.92151007 0.32588084 1 0.053451 0 0.09899 0.097132 0 0.989612 0
44
+ H H10 1 0.45437563 0.75362070 0.57061169 1 0.102998 0 0.104433 0.123972 0 1.011629 0
45
+ H H11 1 0.67069321 0.57010444 0.76433585 1 0.107986 0 0.104975 0.112127 0 0.9977 0
46
+ H H12 1 0.11745267 0.32853983 0.63984740 1 0.098752 0 0.103925 0.112435 0 1.007475 0
47
+ H H13 1 0.95446470 0.65510656 0.44885204 1 0.112777 0 0.12169 0.139872 0 0.982708 0
48
+ H H14 1 0.25606208 0.41323600 0.56951415 1 0.141365 0 0.116117 0.140372 0 1.03583 0
49
+ H H15 1 0.32913732 0.57511317 0.71323046 1 0.084283 0 0.10127 0.105402 0 1.004796 0
50
+ H H16 1 0.67125611 0.61819809 0.90479269 1 0.048157 0 0.097839 0.096017 0 1.008101 0
51
+ H H17 1 0.67958658 0.47688423 0.27596852 1 0.033787 0 0.096013 0.103861 0 1.026286 0
52
+ H H18 1 0.59303036 0.52392219 0.99997020 1 0.032844 0 0.092206 0.094149 0 1.055187 0
53
+ H H19 1 0.37492808 0.59149539 0.09992886 1 0.031228 0 0.098196 0.100977 0 1.014892 0
54
+ H H20 1 0.86076294 0.53503083 0.39079796 1 0.451472 0 0.315047 0.307471 0 0.947844 0
55
+ H H21 1 0.72643317 0.50772529 0.40750096 1 0.558829 0 0.301941 0.324919 0 1.002142 0
56
+ H H22 1 0.42263429 0.76037541 0.95653227 1 0.425548 0 0.30664 0.29543 0 0.94393 0
57
+ H H23 1 0.43587657 0.72128435 0.05045378 1 0.456355 0 0.30362 0.297093 0 0.954448 0
58
+ H H24 1 0.72607654 0.52674830 0.07726261 1 0.428421 0 0.296732 0.289531 0 0.979493 0
59
+ H H25 1 0.76847292 0.47043179 0.16188161 1 0.423707 0 0.304075 0.297026 0 0.950647 0
60
+ C C26 1 0.58436181 0.67922482 0.49125054 1 1.556131 0 0.211 0.600283 0 4.158648 0
61
+ C C27 1 0.61362762 0.50427977 0.23741510 1 -0.003069 0 -0.10758 -0.223285 0 3.973865 0
62
+ C C28 1 0.59587108 0.60716194 0.86306300 1 -0.097481 0 -0.094007 -0.133796 0 4.004036 0
63
+ C C29 1 0.59609862 0.58097089 0.78492555 1 -0.018002 0 -0.084841 -0.084211 0 3.981317 0
64
+ C C30 1 0.40368843 0.58509904 0.75573635 1 -0.016056 0 -0.087221 -0.088228 0 3.992527 0
65
+ C C31 1 0.40354377 0.61257853 0.83381775 1 -0.046742 0 -0.095439 -0.135988 0 3.99169 0
66
+ C C32 1 0.49900129 0.62027760 0.88926733 1 0.01067 0 -0.00877 0.039217 0 4.002971 0
67
+ C C33 1 0.54721708 0.57461863 0.02624863 1 -0.038343 0 -0.135749 -0.31458 0 4.02424 0
68
+ C C34 1 0.49505691 0.63437376 0.97389195 1 0.383204 0 0.087951 0.24346 0 4.100914 0
69
+ C C35 1 0.49948372 0.56712660 0.73089467 1 -0.058565 0 -0.021207 -0.037602 0 3.965853 0
70
+ C C36 1 0.30989423 0.04721474 0.54906440 1 -0.023772 0 -0.095026 -0.14551 0 4.033836 0
71
+ C C37 1 0.50639496 0.49165964 0.34885901 1 1.543403 0 0.217277 0.603464 0 4.133452 0
72
+ C C38 1 0.40749221 0.19133859 0.49674338 1 0.028815 0 -0.021442 -0.089761 0 3.954873 0
73
+ C C39 1 0.66057447 0.81285828 0.41155484 1 -0.028326 0 -0.08892 -0.096099 0 4.011113 0
74
+ C C40 1 0.65588194 0.90391264 0.37347956 1 -0.032405 0 -0.099111 -0.087773 0 4.064066 0
75
+ C C41 1 0.59117014 0.97128058 0.39461838 1 -0.030349 0 -0.099932 -0.134732 0 4.017323 0
76
+ C C42 1 0.52971164 0.95238741 0.45597315 1 -0.044884 0 -0.00315 0.042138 0 3.919823 0
77
+ C C43 1 0.52683763 0.85484474 0.48967146 1 0.023773 0 -0.00365 0.057741 0 3.949854 0
78
+ C C44 1 0.46500516 0.02410594 0.48292918 1 0.052539 0 -0.005571 -0.02834 0 3.88602 0
79
+ C C45 1 0.38390777 0.98612973 0.52868671 1 0.005749 0 -0.00984 0.088062 0 4.031174 0
80
+ C C46 1 0.38185251 0.88721114 0.55842105 1 -0.024422 0 -0.09997 -0.145698 0 4.0454 0
81
+ C C47 1 0.45422269 0.82644467 0.54387294 1 -0.053262 0 -0.095306 -0.126776 0 4.016475 0
82
+ C C48 1 0.42582329 0.30442893 0.49600461 1 1.606432 0 0.213776 0.613404 0 4.158359 0
83
+ C C49 1 0.47773076 0.13022977 0.47188649 1 0.007804 0 0.022974 0.088473 0 3.942207 0
84
+ C C50 1 0.31950883 0.14740177 0.53136111 1 -0.011959 0 -0.089166 -0.087255 0 4.02782 0
85
+ C C51 1 0.59383106 0.78648874 0.46673648 1 -0.049642 0 -0.016429 -0.071895 0 3.923676 0
86
+ C C52 1 0.90522912 0.35099417 0.61837302 1 0.117876 0 -0.013248 -0.044414 0 4.062447 0
87
+ C C53 1 0.21121976 0.63519542 0.42340893 1 0.710013 0 0.149175 0.223799 0 4.060198 0
88
+ C C54 1 0.11285756 0.67595603 0.41956233 1 0.121225 0 0.008593 0.047035 0 4.097359 0
89
+ C C55 1 0.02936119 0.62334400 0.45121654 1 -0.010141 0 -0.075677 -0.157908 0 3.954782 0
90
+ C C56 1 0.04319041 0.53282230 0.48991911 1 -0.004587 0 0.002709 0.032177 0 3.972923 0
91
+ C C57 1 0.15000008 0.50690356 0.50305154 1 0.431621 0 0.119327 0.213726 0 3.940057 0
92
+ C C58 1 0.95880709 0.47202335 0.52222825 1 0.025456 0 -0.011897 -0.115951 0 3.924191 0
93
+ C C59 1 0.49941519 0.53225899 0.64807481 1 1.568387 0 0.21459 0.600222 0 4.158218 0
94
+ C C60 1 0.98702780 0.40141055 0.57959210 1 -0.008898 0 -0.000807 0.0717 0 4.044855 0
95
+ C C61 1 0.09662994 0.38328698 0.59605288 1 -0.023875 0 -0.079193 -0.099 0 3.951194 0
96
+ C C62 1 0.17409107 0.43064403 0.55714029 1 0.051753 0 -0.072081 -0.125916 0 3.921834 0
97
+ C C63 1 0.84549149 0.47545533 0.49690966 1 1.05674 0 0.248736 0.441748 0 4.026931 0
98
+ C C64 1 0.80126650 0.37532078 0.60048163 1 0.665693 0 0.132723 0.225233 0 4.118901 0
99
+ C C65 1 0.51821683 0.51411002 0.26592696 1 -0.021474 0 -0.03112 -0.03036 0 4.033555 0
100
+ C C66 1 0.43302298 0.54808090 0.21593372 1 -0.046169 0 -0.109711 -0.129402 0 4.052215 0
101
+ C C67 1 0.44431703 0.57105504 0.13919027 1 -0.054622 0 -0.104541 -0.143943 0 4.021294 0
102
+ C C68 1 0.53938443 0.56132615 0.10865416 1 0.055 0 -0.023017 0.044049 0 4.010743 0
103
+ C C69 1 0.62611347 0.52762031 0.16021577 1 0.343178 0 0.08771 0.248251 0 4.068278 0
104
+ N N70 1 0.77120734 0.43506069 0.54062130 1 -1.207946 0 -0.329643 -0.371407 0 3.410358 0
105
+ N N71 1 0.23005745 0.55600269 0.46650580 1 -1.209649 0 -0.296453 -0.284627 0 3.409928 0
106
+ N N72 1 0.80882312 0.51532190 0.42848521 1 -1.295156 0 -0.566511 -0.604445 0 3.350086 0
107
+ N N73 1 0.42848791 0.70155336 0.99258129 1 -1.22812 0 -0.5884 -0.603935 0 3.329877 0
108
+ N N74 1 0.72432477 0.52163070 0.13557341 1 -1.212619 0 -0.60837 -0.630184 0 3.330804 0
109
+ Cl Cl75 1 0.58416533 0.19060724 0.42982831 1 -0.198512 0 0.005579 -0.051933 0 1.613039 0
110
+ Cl Cl76 1 0.70490934 0.32730500 0.65396563 1 -0.128048 0 0.041133 -0.010004 0 1.611383 0
111
+ Cl Cl77 1 0.93589645 0.26475964 0.68835164 1 -0.183365 0 -0.011306 -0.07144 0 1.540673 0
112
+ Cl Cl78 1 0.30587164 0.68932032 0.37127866 1 -0.107816 0 0.071846 0.012827 0 1.668364 0
113
+ Cl Cl79 1 0.09741275 0.78850277 0.37657332 1 -0.160746 0 0.009854 -0.047458 0 1.493821 0
114
+ O O80 1 0.66859197 0.63644600 0.50376869 1 -1.164161 0 -0.323048 -0.543846 0 2.25373 0
115
+ O O81 1 0.48896376 0.63565441 0.49361073 1 -1.188738 0 -0.323565 -0.591198 0 2.478048 0
116
+ O O82 1 0.59053934 0.47468747 0.39631859 1 -1.196535 0 -0.320673 -0.574783 0 2.376219 0
117
+ O O83 1 0.41371363 0.49228884 0.36793728 1 -1.160755 0 -0.317445 -0.546182 0 2.348481 0
118
+ O O84 1 0.52142014 0.34758393 0.51851618 1 -1.187228 0 -0.320641 -0.580013 0 2.490735 0
119
+ O O85 1 0.34311413 0.34880378 0.47743113 1 -1.159992 0 -0.318806 -0.543789 0 2.279225 0
120
+ O O86 1 0.59099416 0.52361045 0.62943567 1 -1.163588 0 -0.318803 -0.551021 0 2.373845 0
121
+ O O87 1 0.40797447 0.51336838 0.60318683 1 -1.163981 0 -0.322587 -0.569235 0 2.34804 0
qmof_database/relaxed_structures/qmof-71464d9.cif ADDED
@@ -0,0 +1,283 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H48C56Br4O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 23.62790561
5
+ _cell_length_b 23.63043556
6
+ _cell_length_c 23.62837569
7
+ _cell_angle_alpha 66.25599489
8
+ _cell_angle_beta 72.62878697
9
+ _cell_angle_gamma 107.38137183
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H48C56Br4O13
12
+ _chemical_formula_sum 'Zn8 H96 C112 Br8 O26'
13
+ _cell_volume 10113.40128805
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 0.06006863 0.95976041 0.48831829 1 1.316361 0 0.67622 0.96486 0 2.359032 0
35
+ Zn Zn1 1 0.06008366 0.10027741 0.45156504 1 1.315032 0 0.676329 0.965039 0 2.358612 0
36
+ Zn Zn2 1 0.93987644 0.98825830 0.45982093 1 1.317238 0 0.676292 0.965053 0 2.358693 0
37
+ Zn Zn3 1 0.93998887 0.95159877 0.60029002 1 1.315467 0 0.676435 0.965369 0 2.358475 0
38
+ Zn Zn4 1 0.94807017 0.54835587 0.01175123 1 1.315839 0 0.676215 0.964949 0 2.358708 0
39
+ Zn Zn5 1 0.05195810 0.51171708 0.04833917 1 1.316151 0 0.676218 0.965085 0 2.35835 0
40
+ Zn Zn6 1 0.94816292 0.39966974 0.04030126 1 1.317879 0 0.67632 0.965346 0 2.358112 0
41
+ Zn Zn7 1 0.05176721 0.54017956 0.89970346 1 1.317043 0 0.676375 0.964983 0 2.358502 0
42
+ H H8 1 0.84879671 0.63681389 0.16495836 1 0.022697 0 0.085884 0.116501 0 1.033319 0
43
+ H H9 1 0.86375974 0.57033213 0.15764215 1 0.061262 0 0.092699 0.135053 0 1.011388 0
44
+ H H10 1 0.90095571 0.65419662 0.08161529 1 0.054546 0 0.092352 0.135157 0 0.995847 0
45
+ H H11 1 0.15055038 0.66348781 0.13813379 1 0.025682 0 0.085896 0.11636 0 1.034555 0
46
+ H H12 1 0.13616593 0.65705297 0.07103826 1 0.024527 0 0.092365 0.134124 0 1.009927 0
47
+ H H13 1 0.09814288 0.58062077 0.15479359 1 0.086091 0 0.091764 0.134051 0 0.996759 0
48
+ H H14 1 0.10695248 0.64719684 0.23860073 1 0.037499 0 0.094588 0.131298 0 0.990768 0
49
+ H H15 1 0.08070652 0.70364852 0.25674477 1 0.030214 0 0.086999 0.120121 0 1.060539 0
50
+ H H16 1 0.14918642 0.73872800 0.17425756 1 0.065831 0 0.094061 0.127725 0 0.986694 0
51
+ H H17 1 0.89249750 0.73776024 0.14755879 1 0.034594 0 0.09477 0.131415 0 0.991869 0
52
+ H H18 1 0.91981497 0.75732861 0.20278773 1 0.036593 0 0.087195 0.120674 0 1.060416 0
53
+ H H19 1 0.85109141 0.67447118 0.23931902 1 0.057809 0 0.094077 0.127765 0 0.986756 0
54
+ H H20 1 0.85684878 0.76802379 0.32444096 1 0.035743 0 0.094722 0.12886 0 0.984721 0
55
+ H H21 1 0.92720709 0.82004842 0.23906822 1 0.042158 0 0.090531 0.12582 0 1.036277 0
56
+ H H22 1 0.88905159 0.86059944 0.27445411 1 0.040281 0 0.09388 0.130122 0 1.001798 0
57
+ H H23 1 0.14315857 0.82465634 0.26735142 1 0.064416 0 0.094745 0.12873 0 0.985989 0
58
+ H H24 1 0.07281406 0.73921672 0.32012483 1 0.04488 0 0.090545 0.125649 0 1.035345 0
59
+ H H25 1 0.11158793 0.77532107 0.35987107 1 0.040832 0 0.094079 0.130358 0 1.001511 0
60
+ H H26 1 0.09632743 0.83786645 0.42917163 1 0.04516 0 0.08878 0.130095 0 0.999106 0
61
+ H H27 1 0.12368527 0.92735463 0.37080572 1 0.018727 0 0.091923 0.131242 0 1.020229 0
62
+ H H28 1 0.15368635 0.88066495 0.33836231 1 0.01628 0 0.089181 0.12236 0 1.010616 0
63
+ H H29 1 0.90404437 0.92966571 0.33745036 1 0.044112 0 0.088604 0.130138 0 1.000328 0
64
+ H H30 1 0.87646890 0.87112237 0.42694820 1 0.023763 0 0.092051 0.131581 0 1.02005 0
65
+ H H31 1 0.84661483 0.83892081 0.38002725 1 0.037898 0 0.08926 0.122504 0 1.01157 0
66
+ H H32 1 0.15153892 0.48570527 0.71252066 1 0.039041 0 0.08589 0.116261 0 1.032805 0
67
+ H H33 1 0.13586761 0.47848559 0.79389284 1 0.061374 0 0.09241 0.134256 0 1.012222 0
68
+ H H34 1 0.09928249 0.51732256 0.74630695 1 0.056703 0 0.092349 0.13515 0 0.994745 0
69
+ H H35 1 0.84910551 0.21161525 0.98673351 1 0.008776 0 0.085806 0.11611 0 1.034098 0
70
+ H H36 1 0.86408440 0.29302439 0.97917954 1 0.046853 0 0.09241 0.133944 0 1.010186 0
71
+ H H37 1 0.90160836 0.24651266 0.01756769 1 0.080823 0 0.092133 0.134513 0 0.996604 0
72
+ H H38 1 0.89289004 0.15439494 0.95984413 1 0.039246 0 0.094542 0.131121 0 0.991539 0
73
+ H H39 1 0.91927371 0.16240635 0.87717676 1 0.038532 0 0.087206 0.120407 0 1.06035 0
74
+ H H40 1 0.85079824 0.17650137 0.91036374 1 0.046879 0 0.094211 0.127923 0 0.986884 0
75
+ H H41 1 0.10768584 0.45987836 0.65486405 1 0.030829 0 0.094728 0.131316 0 0.99117 0
76
+ H H42 1 0.08026235 0.37740063 0.66246828 1 0.048269 0 0.08723 0.120655 0 1.059986 0
77
+ H H43 1 0.14893943 0.40935013 0.67674826 1 0.045406 0 0.093883 0.12764 0 0.986593 0
78
+ H H44 1 0.14309644 0.31867924 0.58882228 1 0.033743 0 0.094717 0.128772 0 0.984611 0
79
+ H H45 1 0.07272618 0.33367606 0.60716278 1 0.042652 0 0.090397 0.125592 0 1.036671 0
80
+ H H46 1 0.11089121 0.33648165 0.52843910 1 0.042576 0 0.093991 0.13028 0 1.002011 0
81
+ H H47 1 0.85682060 0.08953719 0.81840353 1 0.044576 0 0.094724 0.128487 0 0.985948 0
82
+ H H48 1 0.92712901 0.10697954 0.83357872 1 0.038934 0 0.090485 0.12548 0 1.035655 0
83
+ H H49 1 0.88830572 0.02850785 0.83619454 1 0.042345 0 0.094105 0.130108 0 1.001932 0
84
+ H H50 1 0.90356639 0.97450803 0.75840927 1 0.048676 0 0.088388 0.129455 0 0.998802 0
85
+ H H51 1 0.87632906 0.00557197 0.69617097 1 0.049472 0 0.091955 0.131255 0 1.020483 0
86
+ H H52 1 0.84625314 0.00802792 0.77284830 1 0.033801 0 0.0892 0.12224 0 1.010675 0
87
+ H H53 1 0.09585864 0.25855578 0.47432550 1 0.038615 0 0.088632 0.13012 0 1.000746 0
88
+ H H54 1 0.12347820 0.19664499 0.50521424 1 0.05526 0 0.091922 0.131443 0 1.020103 0
89
+ H H55 1 0.15333033 0.27338920 0.50761652 1 0.04092 0 0.089223 0.122059 0 1.01172 0
90
+ H H56 1 0.76718511 0.52559499 0.07036971 1 0.051143 0 0.088613 0.130169 0 1.000135 0
91
+ H H57 1 0.79816319 0.49459501 0.12889415 1 0.047719 0 0.091849 0.131248 0 1.02023 0
92
+ H H58 1 0.71905022 0.49225330 0.16113018 1 -0.001409 0 0.089221 0.122453 0 1.010711 0
93
+ H H59 1 0.76698640 0.24144169 0.16227706 1 0.048241 0 0.088711 0.130176 0 0.99912 0
94
+ H H60 1 0.79816308 0.30355616 0.07277114 1 0.053253 0 0.091862 0.131322 0 1.020804 0
95
+ H H61 1 0.71900336 0.22689136 0.11944015 1 0.035069 0 0.089235 0.122624 0 1.010699 0
96
+ H H62 1 0.59212207 0.18150139 0.17526362 1 0.047361 0 0.094701 0.12854 0 0.985557 0
97
+ H H63 1 0.55927032 0.16640230 0.26069869 1 0.026314 0 0.090268 0.125478 0 1.035583 0
98
+ H H64 1 0.63512618 0.16368412 0.22480165 1 0.040274 0 0.094075 0.130262 0 1.001397 0
99
+ H H65 1 0.59237343 0.41102791 0.23201473 1 0.031519 0 0.094779 0.128973 0 0.984808 0
100
+ H H66 1 0.55926469 0.39294772 0.17972547 1 0.04588 0 0.090404 0.125645 0 1.036142 0
101
+ H H67 1 0.63518739 0.47157485 0.13944631 1 0.050096 0 0.093706 0.130156 0 1.002073 0
102
+ H H68 1 0.38539898 0.34536927 0.26214396 1 0.036692 0 0.09473 0.131413 0 0.991753 0
103
+ H H69 1 0.46018244 0.33760430 0.24272291 1 0.055569 0 0.087186 0.120706 0 1.060601 0
104
+ H H70 1 0.41373028 0.32345033 0.32555020 1 0.050813 0 0.094198 0.128071 0 0.986802 0
105
+ H H71 1 0.38571420 0.04032999 0.35259582 1 0.069331 0 0.094622 0.131402 0 0.991024 0
106
+ H H72 1 0.46035960 0.12299519 0.29633447 1 0.034613 0 0.087111 0.120386 0 1.060541 0
107
+ H H73 1 0.41309897 0.08981213 0.26102728 1 0.052727 0 0.09417 0.127945 0 0.986522 0
108
+ H H74 1 0.30163613 0.01334418 0.33589374 1 0.008402 0 0.085874 0.116474 0 1.034019 0
109
+ H H75 1 0.22794292 0.02111134 0.34284543 1 0.054693 0 0.09275 0.134597 0 1.010039 0
110
+ H H76 1 0.23565284 0.98260414 0.41901722 1 0.056728 0 0.091974 0.134595 0 0.996555 0
111
+ H H77 1 0.30178270 0.28798272 0.36333984 1 0.033052 0 0.085963 0.116545 0 1.033037 0
112
+ H H78 1 0.22787130 0.20655770 0.42959760 1 0.075105 0 0.092473 0.134682 0 1.011283 0
113
+ H H79 1 0.23599650 0.25347606 0.34562434 1 0.058385 0 0.092382 0.135082 0 0.995985 0
114
+ H H80 1 0.23288469 0.57079194 0.02547524 1 0.054189 0 0.088827 0.130067 0 0.999225 0
115
+ H H81 1 0.20176365 0.62916376 0.99446077 1 0.049436 0 0.092012 0.131577 0 1.020407 0
116
+ H H82 1 0.28088974 0.66159274 0.99205519 1 0.03111 0 0.089271 0.122563 0 1.010835 0
117
+ H H83 1 0.23292176 0.66261551 0.74139416 1 0.045263 0 0.088644 0.130259 0 1.000474 0
118
+ H H84 1 0.20191007 0.57309341 0.80331988 1 0.05717 0 0.091938 0.131361 0 1.02027 0
119
+ H H85 1 0.28107116 0.62000087 0.72658621 1 0.037064 0 0.089465 0.122643 0 1.011823 0
120
+ H H86 1 0.40756292 0.67558171 0.68131173 1 0.029966 0 0.094799 0.12901 0 0.984468 0
121
+ H H87 1 0.44085828 0.76095257 0.66630602 1 0.03475 0 0.090458 0.125724 0 1.036434 0
122
+ H H88 1 0.36494034 0.72553134 0.66350281 1 0.04169 0 0.093875 0.130204 0 1.001867 0
123
+ H H89 1 0.40773916 0.73257169 0.91070518 1 0.04589 0 0.094598 0.128456 0 0.985384 0
124
+ H H90 1 0.44066541 0.68006253 0.89289862 1 0.046676 0 0.090404 0.125321 0 1.035917 0
125
+ H H91 1 0.36477078 0.64002608 0.97146948 1 0.051009 0 0.094021 0.130041 0 1.001448 0
126
+ H H92 1 0.61434589 0.76148793 0.84556605 1 0.039705 0 0.094485 0.131187 0 0.991807 0
127
+ H H93 1 0.53967567 0.74300049 0.83757680 1 0.055943 0 0.087063 0.120365 0 1.060329 0
128
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129
+ H H95 1 0.61468923 0.85233662 0.54011258 1 0.043908 0 0.094668 0.131333 0 0.991994 0
130
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131
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132
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133
+ H H99 1 0.77214792 0.84243259 0.52149392 1 0.059149 0 0.092627 0.134863 0 1.011927 0
134
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135
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136
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137
+ H H103 1 0.76435513 0.84505764 0.75323807 1 0.061787 0 0.091792 0.134269 0 0.99651 0
138
+ C C104 1 0.18656415 0.09333436 0.40677841 1 1.518331 0 0.228671 0.615709 0 4.113503 0
139
+ C C105 1 0.99991059 0.13637768 0.36349901 1 1.608801 0 0.219479 0.618857 0 4.150665 0
140
+ C C106 1 0.00006262 0.91347753 0.41330118 1 1.509956 0 0.226614 0.621387 0 4.12017 0
141
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142
+ C C108 1 0.00016026 0.86355296 0.63645213 1 1.609459 0 0.219417 0.618206 0 4.150056 0
143
+ C C109 1 0.99994454 0.08664174 0.58651849 1 1.504802 0 0.226391 0.621165 0 4.119573 0
144
+ C C110 1 0.99990560 0.59314671 0.09336795 1 1.497872 0 0.227868 0.614484 0 4.114896 0
145
+ C C111 1 0.00012777 0.36363217 0.13663556 1 1.599876 0 0.219287 0.618241 0 4.151607 0
146
+ C C112 1 0.82681249 0.41336991 0.08649796 1 1.489363 0 0.226545 0.620934 0 4.120188 0
147
+ C C113 1 0.00002714 0.40662296 0.90675494 1 1.519559 0 0.229024 0.615953 0 4.114275 0
148
+ C C114 1 0.99988077 0.63655918 0.86364375 1 1.601708 0 0.218951 0.617458 0 4.152958 0
149
+ C C115 1 0.17317914 0.58661324 0.91331763 1 1.491576 0 0.226281 0.621015 0 4.120914 0
150
+ C C116 1 0.00014427 0.80512056 0.69498100 1 0.078924 0 -0.015453 -0.089939 0 3.895662 0
151
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152
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153
+ C C119 1 0.04510671 0.72463301 0.73395787 1 -0.032574 0 -0.013536 0.050113 0 3.912585 0
154
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155
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156
+ C C122 1 0.99994233 0.19491966 0.30507573 1 0.079835 0 -0.014969 -0.089326 0 3.89649 0
157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
+ C C167 1 0.26238081 0.13120468 0.36892410 1 -0.001936 0 -0.020541 -0.171492 0 3.881569 0
202
+ C C168 1 0.29827392 0.09671281 0.35090788 1 -0.020546 0 -6e-06 0.105864 0 3.902769 0
203
+ C C169 1 0.36921298 0.13110256 0.31912114 1 0.004609 0 -0.007209 0.062524 0 3.906387 0
204
+ C C170 1 0.24863320 0.62446707 0.87556823 1 0.020438 0 -0.021696 -0.164715 0 3.919261 0
205
+ C C171 1 0.28369870 0.63960226 0.91134761 1 0.051421 0 -0.002819 0.102941 0 3.923614 0
206
+ C C172 1 0.35451782 0.67160053 0.87698306 1 -0.014237 0 -0.006839 0.062978 0 3.915269 0
207
+ C C173 1 0.38986906 0.69510414 0.80500196 1 -0.021736 0 -0.003644 0.021681 0 4.083493 0
208
+ C C174 1 0.35455331 0.68335684 0.76829874 1 -0.018862 0 -0.006702 0.062718 0 3.916845 0
209
+ C C175 1 0.28374047 0.64452180 0.80469012 1 0.066647 0 -0.003078 0.101868 0 3.924466 0
210
+ C C176 1 0.46162893 0.73091202 0.76917060 1 -0.12774 0 -0.03586 -0.087853 0 4.111362 0
211
+ C C177 1 0.52354989 0.76177598 0.73828441 1 -0.251071 0 -0.035804 -0.088088 0 4.108314 0
212
+ C C178 1 0.59538167 0.79759906 0.70241438 1 0.145597 0 -0.002653 0.026519 0 4.074808 0
213
+ C C179 1 0.63078961 0.81146774 0.73829329 1 0.005051 0 -0.007121 0.061009 0 3.909964 0
214
+ C C180 1 0.70173254 0.85063109 0.70174029 1 -0.02042 0 -0.000403 0.10591 0 3.90479 0
215
+ C C181 1 0.73762019 0.86859429 0.63131430 1 -0.001863 0 -0.020361 -0.171752 0 3.882427 0
216
+ C C182 1 0.70168007 0.85057898 0.59685175 1 -0.018502 0 -1.2e-05 0.106777 0 3.901187 0
217
+ C C183 1 0.63075696 0.81899776 0.63118438 1 0.008458 0 -0.007344 0.062565 0 3.905681 0
218
+ C C184 1 0.88709874 0.62666184 0.13774760 1 -0.054792 0 -0.246306 -0.405808 0 3.981418 0
219
+ C C185 1 0.11243973 0.63686602 0.12743254 1 -0.053787 0 -0.245243 -0.402624 0 3.979167 0
220
+ C C186 1 0.09926092 0.69308637 0.21581520 1 -0.064278 0 -0.239545 -0.401355 0 3.989957 0
221
+ C C187 1 0.90079077 0.71575789 0.19314352 1 -0.060104 0 -0.239917 -0.402226 0 3.991681 0
222
+ C C188 1 0.90360003 0.81897491 0.28732988 1 -0.063616 0 -0.237984 -0.40068 0 3.992125 0
223
+ C C189 1 0.09664035 0.78774674 0.31854172 1 -0.094153 0 -0.237903 -0.400101 0 3.991501 0
224
+ C C190 1 0.10917704 0.87656347 0.37537631 1 -0.01412 0 -0.243764 -0.403033 0 3.977531 0
225
+ C C191 1 0.89107888 0.87580222 0.37610695 1 -0.04069 0 -0.243986 -0.403555 0 3.978591 0
226
+ C C192 1 0.11295389 0.47492656 0.76059835 1 -0.073108 0 -0.245902 -0.404705 0 3.979962 0
227
+ C C193 1 0.88746335 0.26011727 0.97550730 1 -0.062176 0 -0.245588 -0.402943 0 3.979962 0
228
+ C C194 1 0.90068346 0.18483608 0.90620797 1 -0.078048 0 -0.239981 -0.401714 0 3.990993 0
229
+ C C195 1 0.09929005 0.40595856 0.68510354 1 -0.078432 0 -0.239585 -0.401643 0 3.989975 0
230
+ C C196 1 0.09634509 0.30904707 0.58460934 1 -0.066853 0 -0.238027 -0.400566 0 3.991996 0
231
+ C C197 1 0.90330619 0.08479203 0.80883303 1 -0.073208 0 -0.237907 -0.399446 0 3.991724 0
232
+ C C198 1 0.89078404 0.01549410 0.73249043 1 -0.043203 0 -0.243322 -0.402058 0 3.977224 0
233
+ C C199 1 0.10886143 0.23285412 0.51518397 1 -0.0641 0 -0.243828 -0.402865 0 3.97832 0
234
+ C C200 1 0.75199366 0.48468181 0.12422203 1 -0.032283 0 -0.243745 -0.403219 0 3.977443 0
235
+ C C201 1 0.75192416 0.26729476 0.12354523 1 -0.064331 0 -0.243784 -0.403624 0 3.978401 0
236
+ C C202 1 0.60627969 0.19108642 0.21225004 1 -0.05564 0 -0.237565 -0.399503 0 3.990611 0
237
+ C C203 1 0.60637031 0.41537568 0.18098357 1 -0.073604 0 -0.237882 -0.401221 0 3.991747 0
238
+ C C204 1 0.40893649 0.31506135 0.28422005 1 -0.075581 0 -0.240151 -0.402864 0 3.992614 0
239
+ C C205 1 0.40890807 0.09396048 0.30675563 1 -0.095392 0 -0.239894 -0.402485 0 3.989444 0
240
+ C C206 1 0.26432763 0.02466376 0.36281289 1 -0.041139 0 -0.24592 -0.404253 0 3.979471 0
241
+ C C207 1 0.26443879 0.23962680 0.37330555 1 -0.082975 0 -0.246256 -0.405364 0 3.98168 0
242
+ C C208 1 0.24798596 0.62459031 0.98453770 1 -0.064598 0 -0.243926 -0.404006 0 3.978057 0
243
+ C C209 1 0.24808646 0.62392188 0.76711519 1 -0.069597 0 -0.243997 -0.403523 0 3.97932 0
244
+ C C210 1 0.39368907 0.71268109 0.69094257 1 -0.049622 0 -0.238048 -0.400971 0 3.991981 0
245
+ C C211 1 0.39362804 0.68145679 0.91523193 1 -0.087312 0 -0.237723 -0.399446 0 3.989781 0
246
+ C C212 1 0.59111000 0.78407410 0.81514818 1 -0.07937 0 -0.239313 -0.400676 0 3.991119 0
247
+ C C213 1 0.59105970 0.80676705 0.59399802 1 -0.069181 0 -0.23963 -0.402556 0 3.991651 0
248
+ C C214 1 0.73554451 0.86210957 0.52496959 1 -0.076978 0 -0.246164 -0.405877 0 3.980613 0
249
+ C C215 1 0.73568803 0.87261018 0.73987388 1 -0.093732 0 -0.245197 -0.402522 0 3.980281 0
250
+ Br Br216 1 0.90888586 0.82304716 0.79084104 1 0.000115 0 0.045322 -0.028504 0 1.540916 0
251
+ Br Br217 1 0.11414688 0.70005515 0.70936810 1 -0.003554 0 0.045461 -0.02847 0 1.540751 0
252
+ Br Br218 1 0.88574582 0.67685353 0.91400919 1 -0.002686 0 0.045221 -0.028736 0 1.540006 0
253
+ Br Br219 1 0.09143825 0.80029445 0.58602923 1 -0.002995 0 0.045225 -0.028745 0 1.539968 0
254
+ Br Br220 1 0.90929488 0.08606801 0.29964998 1 -0.003643 0 0.04527 -0.028573 0 1.539715 0
255
+ Br Br221 1 0.11376558 0.41398482 0.17759890 1 -0.000467 0 0.045338 -0.028418 0 1.540136 0
256
+ Br Br222 1 0.88622945 0.20925507 0.19969354 1 -0.001046 0 0.045437 -0.028382 0 1.540392 0
257
+ Br Br223 1 0.09065622 0.29059527 0.32360034 1 -0.000412 0 0.045502 -0.028471 0 1.54188 0
258
+ O O224 1 0.00000200 0.99997889 0.49999067 1 -1.234998 0 -0.585817 -1.032924 0 2.589314 0
259
+ O O225 1 0.15570270 0.02874445 0.42619535 1 -1.175353 0 -0.311883 -0.544126 0 2.397171 0
260
+ O O226 1 0.05649839 0.14628074 0.36170006 1 -1.156976 0 -0.313282 -0.540007 0 2.350222 0
261
+ O O227 1 0.97893024 0.95882848 0.39786090 1 -1.170745 0 -0.317414 -0.553115 0 2.348931 0
262
+ O O228 1 0.15574463 0.12714298 0.41809054 1 -1.172515 0 -0.311899 -0.543641 0 2.396171 0
263
+ O O229 1 0.02113643 0.89792644 0.45871299 1 -1.172633 0 -0.318136 -0.553417 0 2.347747 0
264
+ O O230 1 0.94330748 0.08158819 0.41011369 1 -1.166835 0 -0.313154 -0.53963 0 2.349026 0
265
+ O O231 1 0.84423606 0.92609346 0.52871272 1 -1.176385 0 -0.311751 -0.543457 0 2.396545 0
266
+ O O232 1 0.94356879 0.86175690 0.64637544 1 -1.156201 0 -0.313 -0.53952 0 2.351284 0
267
+ O O233 1 0.84432121 0.91798164 0.62707883 1 -1.17363 0 -0.312115 -0.544246 0 2.39657 0
268
+ O O234 1 0.05673557 0.91017379 0.58162526 1 -1.167429 0 -0.313312 -0.53966 0 2.34949 0
269
+ O O235 1 0.02101198 0.12318189 0.52004633 1 -1.171027 0 -0.317342 -0.553068 0 2.348724 0
270
+ O O236 1 0.97891526 0.02017068 0.62315117 1 -1.169339 0 -0.318009 -0.55349 0 2.348035 0
271
+ O O237 1 0.99998832 0.49998573 0.00000540 1 -1.233359 0 -0.585619 -1.032736 0 2.588716 0
272
+ O O238 1 0.95442792 0.58131053 0.07437657 1 -1.170671 0 -0.311721 -0.543443 0 2.396603 0
273
+ O O239 1 0.00838133 0.41848582 0.13834791 1 -1.156055 0 -0.312861 -0.539289 0 2.34916 0
274
+ O O240 1 0.85668844 0.37677007 0.10203831 1 -1.16367 0 -0.317772 -0.553093 0 2.348453 0
275
+ O O241 1 0.04540864 0.57422975 0.08140186 1 -1.17276 0 -0.311508 -0.543661 0 2.397025 0
276
+ O O242 1 0.85671269 0.47984584 0.04110352 1 -1.173034 0 -0.317591 -0.553119 0 2.34874 0
277
+ O O243 1 0.99198978 0.35369832 0.08997897 1 -1.158483 0 -0.31318 -0.539891 0 2.353203 0
278
+ O O244 1 0.95530343 0.37267337 0.97155772 1 -1.182348 0 -0.311833 -0.543786 0 2.396486 0
279
+ O O245 1 0.00798745 0.58990114 0.85370292 1 -1.159021 0 -0.312806 -0.539145 0 2.352485 0
280
+ O O246 1 0.04469807 0.47147252 0.87268235 1 -1.18306 0 -0.311906 -0.54358 0 2.396364 0
281
+ O O247 1 0.99169116 0.63832295 0.91846480 1 -1.157453 0 -0.313088 -0.539415 0 2.348729 0
282
+ O O248 1 0.14334429 0.54121135 0.97978418 1 -1.172514 0 -0.317747 -0.553289 0 2.348591 0
283
+ O O249 1 0.14323429 0.60201361 0.87675543 1 -1.165303 0 -0.317476 -0.553046 0 2.348995 0
qmof_database/relaxed_structures/qmof-77b56e0.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NdH8(CO)9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.81765288
5
+ _cell_length_b 8.52312437
6
+ _cell_length_c 9.69707931
7
+ _cell_angle_alpha 68.36847581
8
+ _cell_angle_beta 76.55776157
9
+ _cell_angle_gamma 76.22307014
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NdH8(CO)9
12
+ _chemical_formula_sum 'Nd2 H16 C18 O18'
13
+ _cell_volume 575.80196249
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
+ Nd Nd0 1 0.25205916 0.27509078 0.45240874 1 0 2.333353 0 1.620095 0 0 2.226361 0 1.990611 0 0 2.266067 0 1.946362 0 0 1.485685 2.144002 0 2.120652 0
49
+ Nd Nd1 1 0.74794356 0.72490548 0.54759313 1 0 2.333271 0 1.620173 0 0 2.226276 0 1.99069 0 0 2.26598 0 1.94645 0 0 1.485719 2.143882 0 2.120805 0
50
+ H H2 1 0.01297711 0.31330409 0.23092875 1 0 0.426299 0 0.873397 0 0 0.394022 0 0.938756 0 0 0.404699 0 0.922991 0 0 0.305616 0.386759 0 0.949203 0
51
+ H H3 1 0.98703404 0.68668838 0.76906845 1 0 0.426226 0 0.873508 0 0 0.393968 0 0.938842 0 0 0.40464 0 0.923084 0 0 0.30557 0.386706 0 0.949285 0
52
+ H H4 1 0.88711719 0.38698570 0.35883215 1 0 0.437236 0 0.862753 0 0 0.404368 0 0.929408 0 0 0.416457 0 0.911628 0 0 0.303248 0.395806 0 0.941771 0
53
+ H H5 1 0.11288792 0.61301066 0.64116197 1 0 0.437182 0 0.862794 0 0 0.404365 0 0.929392 0 0 0.416423 0 0.911641 0 0 0.303252 0.395808 0 0.941752 0
54
+ H H6 1 0.84254437 0.59759325 0.02219607 1 0 0.408604 0 0.790781 0 0 0.394381 0 0.839203 0 0 0.402069 0 0.831137 0 0 0.351942 0.388863 0 0.845198 0
55
+ H H7 1 0.15746774 0.40240942 0.97780181 1 0 0.408591 0 0.790861 0 0 0.394422 0 0.839207 0 0 0.402117 0 0.831135 0 0 0.351923 0.388902 0 0.845203 0
56
+ H H8 1 0.68745281 0.74222304 0.19110734 1 0 0.121855 0 0.968711 0 0 0.128173 0 1.036522 0 0 0.132325 0 1.03334 0 0 0.112703 0.125286 0 1.038464 0
57
+ H H9 1 0.31254713 0.25777975 0.80888271 1 0 0.121882 0 0.968636 0 0 0.128156 0 1.036514 0 0 0.13231 0 1.033329 0 0 0.112692 0.125266 0 1.038456 0
58
+ H H10 1 0.99020935 0.97616028 0.75927890 1 0 0.124447 0 0.958483 0 0 0.134264 0 1.021522 0 0 0.137905 0 1.01879 0 0 0.119612 0.131754 0 1.023149 0
59
+ H H11 1 0.00979578 0.02385140 0.24071342 1 0 0.124518 0 0.958438 0 0 0.134299 0 1.021508 0 0 0.13793 0 1.018778 0 0 0.119651 0.131792 0 1.023146 0
60
+ H H12 1 0.63658046 0.29197983 0.00203289 1 0 0.12204 0 0.925298 0 0 0.130454 0 0.986831 0 0 0.135416 0 0.982122 0 0 0.113503 0.126578 0 0.990872 0
61
+ H H13 1 0.36340754 0.70801771 0.99797058 1 0 0.121984 0 0.925245 0 0 0.130418 0 0.986765 0 0 0.135389 0 0.982046 0 0 0.113522 0.126537 0 0.990808 0
62
+ H H14 1 0.32689287 0.91497498 0.48267373 1 0 0.426952 0 0.879199 0 0 0.39497 0 0.945672 0 0 0.406171 0 0.929229 0 0 0.298883 0.387442 0 0.956343 0
63
+ H H15 1 0.67309697 0.08502765 0.51733083 1 0 0.426876 0 0.879265 0 0 0.394874 0 0.945777 0 0 0.406079 0 0.929328 0 0 0.298845 0.387342 0 0.956457 0
64
+ H H16 1 0.13042285 0.88682486 0.57016232 1 0 0.450988 0 0.838113 0 0 0.425653 0 0.891181 0 0 0.435852 0 0.876298 0 0 0.303012 0.417943 0 0.902387 0
65
+ H H17 1 0.86958385 0.11317139 0.42983976 1 0 0.450875 0 0.83823 0 0 0.425562 0 0.891262 0 0 0.435758 0 0.876378 0 0 0.302963 0.417852 0 0.902468 0
66
+ C C18 1 0.52992738 0.03155516 0.25206734 1 0 0.714619 0 3.848437 0 0 0.667189 0 4.140029 0 0 0.702417 0 4.128857 0 0 0.239353 0.643255 0 4.142513 0
67
+ C C19 1 0.47006108 0.96843982 0.74793685 1 0 0.714611 0 3.848702 0 0 0.667083 0 4.140411 0 0 0.702309 0 4.129235 0 0 0.2393 0.64316 0 4.142878 0
68
+ C C20 1 0.65027053 0.01853147 0.11088376 1 0 -0.052335 0 3.768307 0 0 -0.026518 0 4.005436 0 0 -0.035135 0 4.029825 0 0 -0.011464 -0.021321 0 3.989655 0
69
+ C C21 1 0.34972844 0.98146879 0.88910419 1 0 -0.052376 0 3.768246 0 0 -0.026529 0 4.005392 0 0 -0.035149 0 4.02978 0 0 -0.011474 -0.021331 0 3.989598 0
70
+ C C22 1 0.72264740 0.85607683 0.09919575 1 0 -0.185048 0 3.705862 0 0 -0.222901 0 3.964029 0 0 -0.224323 0 3.98258 0 0 -0.086806 -0.221462 0 3.951465 0
71
+ C C23 1 0.27735145 0.14391701 0.90079634 1 0 -0.185012 0 3.705442 0 0 -0.222836 0 3.963601 0 0 -0.224256 0 3.98214 0 0 -0.086735 -0.221395 0 3.951036 0
72
+ C C24 1 0.84127710 0.84175389 0.97144587 1 0 0.320219 0 3.801256 0 0 0.312675 0 4.071335 0 0 0.319786 0 4.088824 0 0 0.081512 0.307225 0 4.060285 0
73
+ C C25 1 0.15870697 0.15824483 0.02856525 1 0 0.320278 0 3.801132 0 0 0.312756 0 4.071216 0 0 0.319887 0 4.088683 0 0 0.081513 0.307295 0 4.060174 0
74
+ C C26 1 0.89335632 0.98660578 0.85732374 1 0 -0.150436 0 3.663222 0 0 -0.186191 0 3.911745 0 0 -0.187245 0 3.931427 0 0 -0.079715 -0.185444 0 3.899209 0
75
+ C C27 1 0.10663834 0.01340707 0.14267862 1 0 -0.150602 0 3.663601 0 0 -0.186357 0 3.912211 0 0 -0.187403 0 3.931873 0 0 -0.07988 -0.185627 0 3.899722 0
76
+ C C28 1 0.81926838 0.14877487 0.86842513 1 0 -0.058056 0 3.752521 0 0 -0.030362 0 3.984103 0 0 -0.03921 0 4.008608 0 0 -0.013633 -0.025286 0 3.969399 0
77
+ C C29 1 0.18072880 0.85123155 0.13158083 1 0 -0.058034 0 3.752578 0 0 -0.030308 0 3.984119 0 0 -0.039159 0 4.008624 0 0 -0.01352 -0.025229 0 3.969417 0
78
+ C C30 1 0.69500008 0.16560258 0.99404979 1 0 -0.071409 0 3.677755 0 0 -0.114668 0 3.931216 0 0 -0.112633 0 3.949707 0 0 -0.077728 -0.116047 0 3.920142 0
79
+ C C31 1 0.30498325 0.83440001 0.00595819 1 0 -0.07132 0 3.67748 0 0 -0.114612 0 3.930976 0 0 -0.112582 0 3.949462 0 0 -0.077729 -0.115984 0 3.919891 0
80
+ C C32 1 0.87395186 0.30370226 0.74280099 1 0 0.727628 0 3.855648 0 0 0.679786 0 4.149937 0 0 0.715176 0 4.138225 0 0 0.235761 0.655511 0 4.153851 0
81
+ C C33 1 0.12604824 0.69631052 0.25720542 1 0 0.727787 0 3.85556 0 0 0.67998 0 4.149755 0 0 0.715371 0 4.138041 0 0 0.235754 0.655694 0 4.153691 0
82
+ C C34 1 0.42504007 0.52776205 0.55871729 1 0 0.567377 0 3.894238 0 0 0.524637 0 4.191114 0 0 0.554212 0 4.181823 0 0 0.223779 0.504684 0 4.192551 0
83
+ C C35 1 0.57497692 0.47223309 0.44126960 1 0 0.567544 0 3.894008 0 0 0.524604 0 4.191121 0 0 0.554152 0 4.181871 0 0 0.223816 0.50465 0 4.192558 0
84
+ O O36 1 0.42519264 0.17064553 0.24958288 1 0 -0.697218 0 1.972204 0 0 -0.654639 0 2.217719 0 0 -0.677145 0 2.204446 0 0 -0.382897 -0.632041 0 2.227948 0
85
+ O O37 1 0.57479109 0.82935332 0.75041796 1 0 -0.697133 0 1.972299 0 0 -0.654505 0 2.217815 0 0 -0.67703 0 2.204584 0 0 -0.382845 -0.631911 0 2.228041 0
86
+ O O38 1 0.20984984 0.97375394 0.52083165 1 0 -0.933122 0 1.843044 0 0 -0.889925 0 2.033456 0 0 -0.907344 0 1.999878 0 0 -0.65138 -0.870909 0 2.060169 0
87
+ O O39 1 0.79015386 0.02622950 0.47917513 1 0 -0.932954 0 1.843044 0 0 -0.889785 0 2.033504 0 0 -0.907193 0 1.999935 0 0 -0.651334 -0.870751 0 2.060199 0
88
+ O O40 1 0.53938514 0.89816852 0.37099564 1 0 -0.783236 0 2.081226 0 0 -0.727593 0 2.328207 0 0 -0.753452 0 2.315893 0 0 -0.391201 -0.701529 0 2.335372 0
89
+ O O41 1 0.46061383 0.10182647 0.62900637 1 0 -0.783283 0 2.08124 0 0 -0.727583 0 2.32823 0 0 -0.753443 0 2.315916 0 0 -0.39119 -0.701529 0 2.335389 0
90
+ O O42 1 0.98283594 0.29072307 0.34074803 1 0 -0.902191 0 1.921698 0 0 -0.851159 0 2.10931 0 0 -0.870754 0 2.075355 0 0 -0.616068 -0.831118 0 2.135039 0
91
+ O O43 1 0.01717163 0.70926807 0.65925447 1 0 -0.902048 0 1.921775 0 0 -0.851086 0 2.109281 0 0 -0.87065 0 2.075412 0 0 -0.616043 -0.831045 0 2.134994 0
92
+ O O44 1 0.91508118 0.68316936 0.95522126 1 0 -0.532611 0 2.119169 0 0 -0.47563 0 2.321123 0 0 -0.492169 0 2.310498 0 0 -0.338462 -0.463963 0 2.328325 0
93
+ O O45 1 0.08492283 0.31684105 0.04477066 1 0 -0.532616 0 2.119154 0 0 -0.475692 0 2.321073 0 0 -0.492266 0 2.310462 0 0 -0.338434 -0.464014 0 2.328276 0
94
+ O O46 1 0.99901118 0.27986578 0.63796743 1 0 -0.767521 0 2.052285 0 0 -0.723782 0 2.324784 0 0 -0.747374 0 2.309529 0 0 -0.421748 -0.697831 0 2.334484 0
95
+ O O47 1 0.00100245 0.72014687 0.36204758 1 0 -0.767492 0 2.052258 0 0 -0.723753 0 2.324726 0 0 -0.747345 0 2.309472 0 0 -0.421714 -0.697798 0 2.334445 0
96
+ O O48 1 0.79159224 0.45032690 0.74584233 1 0 -0.733664 0 2.00268 0 0 -0.690635 0 2.251381 0 0 -0.713673 0 2.237478 0 0 -0.39608 -0.667534 0 2.261927 0
97
+ O O49 1 0.20839521 0.54967563 0.25416998 1 0 -0.733867 0 2.002566 0 0 -0.690878 0 2.251288 0 0 -0.713919 0 2.237378 0 0 -0.396192 -0.66778 0 2.261844 0
98
+ O O50 1 0.27604202 0.47867964 0.57870550 1 0 -0.689069 0 2.120635 0 0 -0.638259 0 2.360155 0 0 -0.662434 0 2.349263 0 0 -0.352884 -0.615588 0 2.367442 0
99
+ O O51 1 0.72397654 0.52131422 0.42128251 1 0 -0.689057 0 2.120511 0 0 -0.638185 0 2.360133 0 0 -0.662365 0 2.349266 0 0 -0.352916 -0.615511 0 2.367419 0
100
+ O O52 1 0.45761396 0.61567856 0.62558119 1 0 -0.625754 0 2.03656 0 0 -0.584676 0 2.269581 0 0 -0.60564 0 2.25991 0 0 -0.354557 -0.565018 0 2.277403 0
101
+ O O53 1 0.54239461 0.38432037 0.37441036 1 0 -0.625778 0 2.036391 0 0 -0.584647 0 2.269506 0 0 -0.605605 0 2.259848 0 0 -0.354496 -0.564996 0 2.277328 0
qmof_database/relaxed_structures/qmof-810ee9a.cif ADDED
@@ -0,0 +1,273 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C15N4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.35839648
5
+ _cell_length_b 18.02682856
6
+ _cell_length_c 19.39869893
7
+ _cell_angle_alpha 98.13443909
8
+ _cell_angle_beta 89.98889103
9
+ _cell_angle_gamma 89.92344870
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C15N4
12
+ _chemical_formula_sum 'Zn8 H80 C120 N32'
13
+ _cell_volume 6009.10033794
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.05009527 0.02409612 0.39133560 1 1.183227 0 0.731475 0.616659 0 2.387128 0
35
+ Zn Zn1 1 0.94990907 0.97589379 0.60865718 1 1.183124 0 0.731583 0.616692 0 2.387298 0
36
+ Zn Zn2 1 0.44983437 0.52350909 0.89009623 1 1.180957 0 0.731478 0.618335 0 2.383627 0
37
+ Zn Zn3 1 0.55015443 0.47651034 0.10990068 1 1.18096 0 0.731549 0.618487 0 2.383346 0
38
+ Zn Zn4 1 0.89638639 0.07870832 0.52175657 1 1.180562 0 0.729959 0.623007 0 2.378096 0
39
+ Zn Zn5 1 0.10361333 0.92127711 0.47824663 1 1.180573 0 0.729978 0.623002 0 2.377922 0
40
+ Zn Zn6 1 0.39857110 0.42029559 0.97762341 1 1.182119 0 0.729312 0.622089 0 2.376376 0
41
+ Zn Zn7 1 0.60142287 0.57970678 0.02236728 1 1.182171 0 0.729437 0.622365 0 2.376238 0
42
+ H H8 1 0.95689259 0.89399453 0.30960982 1 0.09309 0 0.115732 0.103859 0 1.040227 0
43
+ H H9 1 0.98168211 0.62602954 0.81378372 1 0.04256 0 0.098872 0.098913 0 1.000959 0
44
+ H H10 1 0.69810758 0.94810341 0.89585736 1 0.048477 0 0.099509 0.100344 0 0.996454 0
45
+ H H11 1 0.30190944 0.05190655 0.10415049 1 0.048822 0 0.099473 0.100305 0 0.996743 0
46
+ H H12 1 0.19731858 0.54956355 0.60355984 1 0.029862 0 0.100243 0.101304 0 0.996571 0
47
+ H H13 1 0.80267193 0.45042428 0.39644441 1 0.030265 0 0.100212 0.101244 0 0.996589 0
48
+ H H14 1 0.51916026 0.12398513 0.31358125 1 0.069655 0 0.097961 0.09871 0 1.00018 0
49
+ H H15 1 0.48080494 0.87606737 0.68645730 1 0.0703 0 0.098151 0.098826 0 1.000208 0
50
+ H H16 1 0.94391487 0.81452771 0.66523808 1 0.070114 0 0.116915 0.103572 0 1.001947 0
51
+ H H17 1 0.05606411 0.18546264 0.33475003 1 0.069671 0 0.116832 0.103522 0 1.002081 0
52
+ H H18 1 0.19867050 0.10171274 0.33154963 1 0.066558 0 0.112731 0.102359 0 1.003356 0
53
+ H H19 1 0.04311519 0.10597254 0.69041112 1 0.094551 0 0.115646 0.103654 0 1.04025 0
54
+ H H20 1 0.80132346 0.89826832 0.66844681 1 0.066627 0 0.11267 0.10236 0 1.00306 0
55
+ H H21 1 0.69880813 0.39707745 0.16714318 1 0.075857 0 0.111819 0.101536 0 1.003829 0
56
+ H H22 1 0.30118124 0.60292652 0.83285063 1 0.076033 0 0.111836 0.101614 0 1.003698 0
57
+ H H23 1 0.44770543 0.68321740 0.82930935 1 0.075875 0 0.116906 0.10397 0 1.000936 0
58
+ H H24 1 0.55228107 0.31680792 0.17070422 1 0.076055 0 0.116894 0.103925 0 1.000769 0
59
+ H H25 1 0.68914120 0.08019139 0.58435029 1 0.091747 0 0.116358 0.107812 0 0.991259 0
60
+ H H26 1 0.31085795 0.91979166 0.41565552 1 0.091509 0 0.116324 0.107775 0 0.991142 0
61
+ H H27 1 0.87336502 0.24009659 0.48481407 1 0.052177 0 0.115368 0.099404 0 1.012947 0
62
+ H H28 1 0.12663875 0.75989446 0.51518964 1 0.052008 0 0.115376 0.099187 0 1.013127 0
63
+ H H29 1 0.38125332 0.25743568 0.01058155 1 0.07941 0 0.115626 0.099832 0 1.015106 0
64
+ H H30 1 0.87280679 0.08749441 0.77333370 1 0.049303 0 0.112851 0.100456 0 0.996373 0
65
+ H H31 1 0.61874296 0.74256759 0.98942945 1 0.079159 0 0.115648 0.09975 0 1.015041 0
66
+ H H32 1 0.18983955 0.41934859 0.91472907 1 0.090717 0 0.115803 0.107624 0 0.991767 0
67
+ H H33 1 0.81016708 0.58063799 0.08526007 1 0.090387 0 0.115747 0.107597 0 0.991832 0
68
+ H H34 1 0.22386071 0.66973116 0.31353922 1 0.016838 0 0.08705 0.06811 0 1.012772 0
69
+ H H35 1 0.77615400 0.33027637 0.68643478 1 0.016825 0 0.087008 0.068256 0 1.012753 0
70
+ H H36 1 0.21766879 0.25719358 0.58893888 1 0.057079 0 0.090486 0.074926 0 1.003822 0
71
+ H H37 1 0.78234763 0.74277050 0.41105914 1 0.056633 0 0.090441 0.074704 0 1.004068 0
72
+ H H38 1 0.72411020 0.24805726 0.91248777 1 0.043996 0 0.090298 0.075072 0 1.003468 0
73
+ H H39 1 0.27588320 0.75195127 0.08748884 1 0.044401 0 0.090246 0.075021 0 1.003359 0
74
+ H H40 1 0.72168042 0.83092878 0.18923773 1 0.032583 0 0.08796 0.069521 0 1.010866 0
75
+ H H41 1 0.12719526 0.91252991 0.22666633 1 0.048894 0 0.112853 0.10046 0 0.996435 0
76
+ H H42 1 0.27832508 0.16906734 0.81077015 1 0.032021 0 0.088027 0.069535 0 1.011036 0
77
+ H H43 1 0.37133175 0.70408192 0.26387020 1 0.041166 0 0.090143 0.074257 0 1.005862 0
78
+ H H44 1 0.62867202 0.29592713 0.73609911 1 0.039624 0 0.090173 0.074328 0 1.005876 0
79
+ H H45 1 0.36814247 0.22540010 0.63491599 1 0.071021 0 0.088127 0.071087 0 1.00974 0
80
+ H H46 1 0.63187165 0.77456573 0.36508619 1 0.071459 0 0.088057 0.071084 0 1.009621 0
81
+ H H47 1 0.87244021 0.28036326 0.86200301 1 0.04578 0 0.088102 0.070784 0 1.010295 0
82
+ H H48 1 0.12754973 0.71964790 0.13797986 1 0.045625 0 0.088124 0.070736 0 1.010374 0
83
+ H H49 1 0.87130956 0.79703987 0.23449382 1 0.040125 0 0.089987 0.073943 0 1.005596 0
84
+ H H50 1 0.12871033 0.20296042 0.76551248 1 0.039729 0 0.089911 0.073927 0 1.00552 0
85
+ H H51 1 0.02163039 0.29902968 0.28550544 1 0.052542 0 0.097164 0.100436 0 1.009023 0
86
+ H H52 1 0.37224861 0.41386881 0.72643268 1 0.084756 0 0.112688 0.100893 0 0.996816 0
87
+ H H53 1 0.97836761 0.70096430 0.71449567 1 0.052572 0 0.097151 0.100457 0 1.008964 0
88
+ H H54 1 0.72644892 0.99034512 0.78154123 1 0.032073 0 0.096215 0.096208 0 1.020223 0
89
+ H H55 1 0.27354621 0.00965238 0.21847185 1 0.031819 0 0.096283 0.096241 0 1.019961 0
90
+ H H56 1 0.22633481 0.50870558 0.71859953 1 0.077567 0 0.095824 0.096422 0 1.019304 0
91
+ H H57 1 0.77365397 0.49128335 0.28140107 1 0.077459 0 0.095847 0.096424 0 1.019411 0
92
+ H H58 1 0.52336685 0.19930130 0.21452464 1 0.042607 0 0.09778 0.100917 0 1.008269 0
93
+ H H59 1 0.47659949 0.80072975 0.78552592 1 0.043129 0 0.097814 0.101055 0 1.00851 0
94
+ H H60 1 0.86326684 0.35423245 0.45671136 1 0.05602 0 0.097738 0.097436 0 1.009417 0
95
+ H H61 1 0.13672366 0.64574640 0.54328145 1 0.055965 0 0.097701 0.098389 0 1.007956 0
96
+ H H62 1 0.56447042 0.94379681 0.61311776 1 0.08242 0 0.097759 0.099618 0 1.000785 0
97
+ H H63 1 0.62774536 0.58613167 0.27356374 1 0.084765 0 0.11271 0.100904 0 0.996785 0
98
+ H H64 1 0.43552298 0.05620680 0.38689896 1 0.082096 0 0.097744 0.099568 0 1.000732 0
99
+ H H65 1 0.06527639 0.55829836 0.88744694 1 0.07393 0 0.09817 0.100059 0 1.000162 0
100
+ H H66 1 0.93472105 0.44170920 0.11257030 1 0.074168 0 0.09812 0.099956 0 1.000118 0
101
+ H H67 1 0.36310196 0.14802277 0.04446593 1 0.059187 0 0.097629 0.097877 0 1.010406 0
102
+ H H68 1 0.63692889 0.85198409 0.95554348 1 0.058603 0 0.0978 0.098262 0 1.01027 0
103
+ H H69 1 0.13942828 0.76357949 0.38290576 1 0.078808 0 0.106844 0.091126 0 1.02913 0
104
+ H H70 1 0.86059276 0.23641084 0.61706826 1 0.078207 0 0.106919 0.09125 0 1.028861 0
105
+ H H71 1 0.20889118 0.06498316 0.52380559 1 0.110651 0 0.118636 0.114119 0 1.030584 0
106
+ H H72 1 0.79110567 0.93501306 0.47620281 1 0.110442 0 0.118607 0.11392 0 1.030624 0
107
+ H H73 1 0.71292729 0.44250662 0.97292605 1 0.106286 0 0.118594 0.113712 0 1.030254 0
108
+ H H74 1 0.45771823 0.60959479 0.18809759 1 0.112752 0 0.115148 0.103776 0 1.043141 0
109
+ H H75 1 0.28707072 0.55749138 0.02705787 1 0.106013 0 0.118542 0.11354 0 1.030293 0
110
+ H H76 1 0.64072114 0.73632241 0.11853950 1 0.063795 0 0.10841 0.093046 0 1.027182 0
111
+ H H77 1 0.35931374 0.26367556 0.88146628 1 0.063791 0 0.108508 0.093197 0 1.026944 0
112
+ H H78 1 0.68961835 0.16448297 0.78068210 1 0.061768 0 0.090387 0.077565 0 1.009135 0
113
+ H H79 1 0.31038311 0.83552666 0.21929815 1 0.062177 0 0.090543 0.077755 0 1.009131 0
114
+ H H80 1 0.68872169 0.90911692 0.32292638 1 0.056727 0 0.089995 0.074213 0 1.005081 0
115
+ H H81 1 0.31129128 0.09084822 0.67708935 1 0.056643 0 0.090063 0.074359 0 1.005281 0
116
+ H H82 1 0.18853893 0.58763206 0.18213603 1 0.031052 0 0.09006 0.073672 0 1.005863 0
117
+ H H83 1 0.81145620 0.41237687 0.81784683 1 0.030985 0 0.09004 0.073496 0 1.005946 0
118
+ H H84 1 0.18566138 0.33684763 0.72289626 1 0.077339 0 0.090942 0.078605 0 1.009622 0
119
+ H H85 1 0.54228266 0.39044003 0.81188419 1 0.112485 0 0.115066 0.103579 0 1.043484 0
120
+ H H86 1 0.81435621 0.66313997 0.27709599 1 0.076944 0 0.090906 0.078455 0 1.009719 0
121
+ H H87 1 0.01831763 0.37398609 0.18622830 1 0.042139 0 0.09896 0.099099 0 1.000749 0
122
+ C C88 1 0.92437167 0.91364013 0.35626063 1 0.410149 0 0.002139 -0.045564 0 3.98898 0
123
+ C C89 1 0.68305550 0.29258278 0.76416915 1 -0.042556 0 -0.08444 -0.087149 0 3.66182 0
124
+ C C90 1 0.76815411 0.76170450 0.36136582 1 -0.048788 0 -0.084418 -0.086699 0 3.65815 0
125
+ C C91 1 0.73636244 0.26554277 0.86178520 1 -0.045456 0 -0.083852 -0.088391 0 3.658506 0
126
+ C C92 1 0.26363096 0.73447290 0.13819817 1 -0.045585 0 -0.083921 -0.088494 0 3.658762 0
127
+ C C93 1 0.73517228 0.81095709 0.23864333 1 -0.039194 0 -0.086836 -0.089434 0 3.672832 0
128
+ C C94 1 0.26484243 0.18903077 0.76136508 1 -0.039023 0 -0.086915 -0.089119 0 3.673167 0
129
+ C C95 1 0.71626127 0.22008754 0.78922774 1 -0.054742 0 -0.083008 -0.083717 0 3.645834 0
130
+ C C96 1 0.28373674 0.77992613 0.21074990 1 -0.05411 0 -0.083084 -0.083958 0 3.646284 0
131
+ C C97 1 0.71617598 0.85394508 0.31248542 1 -0.04938 0 -0.083066 -0.086065 0 3.659582 0
132
+ C C98 1 0.28384160 0.14602528 0.68752457 1 -0.049738 0 -0.083119 -0.086515 0 3.65935 0
133
+ C C99 1 0.21518355 0.64321091 0.19056868 1 -0.022409 0 -0.084804 -0.087388 0 3.661754 0
134
+ C C100 1 0.31459951 0.21993095 0.66368657 1 -0.074287 0 -0.08785 -0.093061 0 3.66597 0
135
+ C C101 1 0.78481158 0.35679429 0.80941158 1 -0.0242 0 -0.084599 -0.086776 0 3.661708 0
136
+ C C102 1 0.21307531 0.28162637 0.71242935 1 -0.069867 0 -0.082905 -0.085267 0 3.644146 0
137
+ C C103 1 0.78694284 0.71835814 0.28756812 1 -0.069893 0 -0.082782 -0.084949 0 3.644616 0
138
+ C C104 1 0.79849188 0.23845497 0.76048844 1 0.045075 0 -0.003103 0.081815 0 3.702472 0
139
+ C C105 1 0.20150498 0.76155316 0.23949286 1 0.044209 0 -0.003031 0.082226 0 3.702297 0
140
+ C C106 1 0.80002485 0.83634994 0.33769022 1 0.043065 0 -0.001118 0.087476 0 3.693291 0
141
+ C C107 1 0.19998870 0.16362587 0.66231195 1 0.043585 0 -0.001165 0.08751 0 3.693132 0
142
+ C C108 1 0.29783236 0.66119016 0.16296310 1 0.046848 0 -0.000104 0.088648 0 3.694531 0
143
+ C C109 1 0.70215354 0.33881552 0.83701300 1 0.047298 0 -0.00034 0.088264 0 3.69502 0
144
+ C C110 1 0.29654959 0.26347121 0.73871281 1 0.046111 0 -0.00306 0.081867 0 3.704146 0
145
+ C C111 1 0.68541691 0.78004550 0.33632342 1 -0.075651 0 -0.087867 -0.093426 0 3.666652 0
146
+ C C112 1 0.70347029 0.73651133 0.26129351 1 0.046313 0 -0.002954 0.082122 0 3.704001 0
147
+ C C113 1 0.81790035 0.28425097 0.83431144 1 -0.04982 0 -0.08658 -0.090852 0 3.666184 0
148
+ C C114 1 0.18209190 0.71576319 0.16566933 1 -0.049627 0 -0.086605 -0.09074 0 3.666051 0
149
+ C C115 1 0.81788796 0.79222634 0.26360766 1 -0.036553 0 -0.084159 -0.085978 0 3.660003 0
150
+ C C116 1 0.18212732 0.20775430 0.73639346 1 -0.036154 0 -0.083874 -0.085831 0 3.659332 0
151
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217
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218
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220
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243
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244
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245
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246
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247
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248
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249
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250
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252
+ N N218 1 0.94274560 0.14487497 0.45576788 1 -0.791606 0 -0.26846 -0.162079 0 3.533803 0
253
+ N N219 1 0.04624391 0.03359723 0.59433900 1 -0.796673 0 -0.28534 -0.195581 0 3.633227 0
254
+ N N220 1 0.05726738 0.85511424 0.54423844 1 -0.790743 0 -0.268489 -0.162267 0 3.533572 0
255
+ N N221 1 0.44691315 0.35414711 0.04299839 1 -0.79128 0 -0.269092 -0.163946 0 3.53229 0
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+ N N222 1 0.55308947 0.64586295 0.95699905 1 -0.790838 0 -0.269205 -0.164237 0 3.532485 0
257
+ N N223 1 0.29906997 0.47120388 0.92998175 1 -0.761461 0 -0.262899 -0.193537 0 3.489394 0
258
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259
+ N N225 1 0.08874073 0.87035818 0.37904749 1 -0.80405 0 -0.295279 -0.210901 0 3.602974 0
260
+ N N226 1 0.91126072 0.12963832 0.62094841 1 -0.803768 0 -0.295323 -0.210952 0 3.603296 0
261
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262
+ N N228 1 0.90155098 0.97952873 0.45863871 1 -0.80382 0 -0.282004 -0.202103 0 3.61221 0
263
+ N N229 1 0.59992376 0.48220875 0.95740276 1 -0.805882 0 -0.282585 -0.198237 0 3.619671 0
264
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265
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266
+ N N232 1 0.58897124 0.63007957 0.12187848 1 -0.799711 0 -0.293572 -0.208234 0 3.599759 0
267
+ N N233 1 0.41104981 0.36991926 0.87811115 1 -0.800159 0 -0.293593 -0.208504 0 3.60005 0
268
+ N N234 1 0.08512495 0.91744403 0.32959939 1 -0.771901 0 -0.264999 -0.192517 0 3.517177 0
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271
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272
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+ N N239 1 0.99915698 0.87255223 0.59193021 1 -0.78879 0 -0.26616 -0.162739 0 3.539275 0
qmof_database/relaxed_structures/qmof-820eea9.cif ADDED
@@ -0,0 +1,297 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_InH15C16(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.30047126
5
+ _cell_length_b 18.68392743
6
+ _cell_length_c 18.68404969
7
+ _cell_angle_alpha 113.71862230
8
+ _cell_angle_beta 104.78559628
9
+ _cell_angle_gamma 104.78591814
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural InH15C16(NO2)4
12
+ _chemical_formula_sum 'In6 H90 C96 N24 O48'
13
+ _cell_volume 4041.94165168
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
+ In In0 1 0.39741410 0.57335250 0.07366629 1 1.887876 0 0.767734 1.309865 0 2.744062 0
35
+ In In1 1 0.32369668 0.92636206 0.49981559 1 1.888993 0 0.768018 1.310349 0 2.743691 0
36
+ In In2 1 0.82406027 0.50016881 0.42663763 1 1.886531 0 0.768101 1.310868 0 2.743814 0
37
+ In In3 1 0.82368828 0.49981066 0.92635689 1 1.889045 0 0.767974 1.310286 0 2.743736 0
38
+ In In4 1 0.32405883 0.42663900 0.50016583 1 1.886533 0 0.768112 1.31087 0 2.74386 0
39
+ In In5 1 0.89742771 0.07366195 0.57335177 1 1.888227 0 0.767762 1.309917 0 2.744145 0
40
+ H H6 1 0.34864278 0.67662334 0.23610923 1 0.156632 0 0.129163 0.105289 0 1.015931 0
41
+ H H7 1 0.11265540 0.76381754 0.44065196 1 0.152784 0 0.129352 0.105699 0 1.015793 0
42
+ H H8 1 0.67206234 0.55926366 0.32325658 1 0.170227 0 0.129283 0.105416 0 1.014709 0
43
+ H H9 1 0.61265256 0.44064876 0.76381671 1 0.152463 0 0.129339 0.105683 0 1.015762 0
44
+ H H10 1 0.17206500 0.32325901 0.55925990 1 0.170415 0 0.129318 0.105434 0 1.014784 0
45
+ H H11 1 0.84864792 0.23610811 0.67662288 1 0.156553 0 0.129235 0.105451 0 1.01582 0
46
+ H H12 1 0.52562190 0.94695831 0.34747314 1 0.126062 0 0.117157 0.12163 0 0.997762 0
47
+ H H13 1 0.17811562 0.65267530 0.59985700 1 0.116881 0 0.116918 0.121519 0 0.997588 0
48
+ H H14 1 0.57847271 0.40028620 0.05293470 1 0.120911 0 0.116704 0.12108 0 0.997463 0
49
+ H H15 1 0.67811024 0.59985561 0.65267867 1 0.116909 0 0.116932 0.121563 0 0.997601 0
50
+ H H16 1 0.07847220 0.05293265 0.40028328 1 0.120911 0 0.116715 0.121116 0 0.997471 0
51
+ H H17 1 0.02561763 0.34747079 0.94695939 1 0.125682 0 0.117172 0.121605 0 0.997788 0
52
+ H H18 1 0.61235277 0.91252510 0.24688375 1 0.098371 0 0.115791 0.122096 0 0.997851 0
53
+ H H19 1 0.36550126 0.75337829 0.66608718 1 0.098311 0 0.116127 0.122327 0 0.99844 0
54
+ H H20 1 0.69967693 0.33412191 0.08735761 1 0.095052 0 0.116275 0.122289 0 0.99823 0
55
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+ C C187 1 0.44502129 0.09858939 0.45178848 1 -0.108791 0 -0.243263 -0.523105 0 3.907506 0
222
+ C C188 1 0.99347687 0.54824905 0.64690335 1 -0.072707 0 -0.243262 -0.521741 0 3.908351 0
223
+ C C189 1 0.94502091 0.45179093 0.09859086 1 -0.108805 0 -0.243295 -0.523126 0 3.907492 0
224
+ C C190 1 0.49347377 0.64690216 0.54824655 1 -0.072627 0 -0.243302 -0.521692 0 3.908353 0
225
+ C C191 1 0.84652994 0.90140357 0.35329060 1 -0.122284 0 -0.243219 -0.522146 0 3.909021 0
226
+ N N192 1 0.45144901 0.71184968 0.18423972 1 -1.229823 0 -0.292903 -0.278295 0 3.524768 0
227
+ N N193 1 0.26734329 0.81576613 0.52777386 1 -1.227005 0 -0.292721 -0.276611 0 3.52328 0
228
+ N N194 1 0.73967460 0.47221629 0.28804855 1 -1.2122 0 -0.292502 -0.276709 0 3.524894 0
229
+ N N195 1 0.76733940 0.52777604 0.81576784 1 -1.226531 0 -0.292709 -0.276582 0 3.523245 0
230
+ N N196 1 0.23966809 0.28804773 0.47220807 1 -1.212217 0 -0.292445 -0.276515 0 3.524619 0
231
+ N N197 1 0.95145391 0.18424105 0.71185406 1 -1.229709 0 -0.292854 -0.278262 0 3.524557 0
232
+ N N198 1 0.55007919 0.66314187 0.08176790 1 -1.240647 0 -0.292328 -0.278533 0 3.527861 0
233
+ N N199 1 0.46834610 0.91823169 0.58147099 1 -1.243864 0 -0.292946 -0.279281 0 3.529385 0
234
+ N N200 1 0.88691313 0.41845249 0.33676968 1 -1.234541 0 -0.292619 -0.280088 0 3.527631 0
235
+ N N201 1 0.96833880 0.58146661 0.91822960 1 -1.243707 0 -0.292954 -0.279239 0 3.529332 0
236
+ N N202 1 0.38691214 0.33677039 0.41844534 1 -1.23452 0 -0.292693 -0.280308 0 3.527666 0
237
+ N N203 1 0.05008944 0.08176783 0.66314764 1 -1.242264 0 -0.292311 -0.278388 0 3.527859 0
238
+ N N204 1 0.23928434 0.46318453 0.09744661 1 0.816804 0 0.111231 0.720279 0 4.397494 0
239
+ N N205 1 0.14189847 0.90261211 0.36583135 1 0.83305 0 0.110399 0.719049 0 4.397657 0
240
+ N N206 1 0.77622221 0.63413643 0.53680378 1 0.83338 0 0.110626 0.717972 0 4.397189 0
241
+ N N207 1 0.64189653 0.36582721 0.90260999 1 0.833128 0 0.110427 0.719111 0 4.397802 0
242
+ N N208 1 0.27622622 0.53680431 0.63413763 1 0.833406 0 0.110677 0.718159 0 4.397051 0
243
+ N N209 1 0.73929247 0.09744862 0.46318975 1 0.815734 0 0.111205 0.720278 0 4.397857 0
244
+ N N210 1 0.37311661 0.41625022 0.81212995 1 -1.166267 0 -0.270067 -0.009082 0 3.625767 0
245
+ N N211 1 0.56088447 0.18785411 0.60402781 1 -1.20551 0 -0.270813 -0.010967 0 3.625941 0
246
+ N N212 1 0.95728933 0.39603324 0.58386842 1 -1.204346 0 -0.270409 -0.010603 0 3.628917 0
247
+ N N213 1 0.06088288 0.60403139 0.18785460 1 -1.205545 0 -0.270882 -0.011024 0 3.626004 0
248
+ N N214 1 0.45728793 0.58386864 0.39603240 1 -1.204417 0 -0.270399 -0.0106 0 3.628945 0
249
+ N N215 1 0.87311785 0.81213395 0.41625348 1 -1.16614 0 -0.270151 -0.009052 0 3.625563 0
250
+ O O216 1 0.34279217 0.77025802 0.37771081 1 -1.167933 0 -0.305452 -0.553083 0 2.145922 0
251
+ O O217 1 0.96507876 0.62248529 0.39285375 1 -1.169464 0 -0.304406 -0.551545 0 2.148078 0
252
+ O O218 1 0.57310927 0.60754255 0.22963458 1 -1.173789 0 -0.3044 -0.550908 0 2.148159 0
253
+ O O219 1 0.46507840 0.39285020 0.62248551 1 -1.169101 0 -0.304422 -0.55159 0 2.148125 0
254
+ O O220 1 0.07311203 0.22963487 0.60754184 1 -1.173783 0 -0.30442 -0.550946 0 2.148044 0
255
+ O O221 1 0.84278393 0.37770664 0.77025784 1 -1.16785 0 -0.305401 -0.553043 0 2.145938 0
256
+ O O222 1 0.38942996 0.90666214 0.40485952 1 -1.147598 0 -0.299668 -0.568121 0 2.30528 0
257
+ O O223 1 0.98475623 0.59504289 0.50191723 1 -1.15068 0 -0.299501 -0.567551 0 2.305127 0
258
+ O O224 1 0.48276058 0.49808256 0.09335654 1 -1.146502 0 -0.299419 -0.566738 0 2.305461 0
259
+ O O225 1 0.48475030 0.50191411 0.59504513 1 -1.150551 0 -0.299533 -0.567579 0 2.304958 0
260
+ O O226 1 0.98276680 0.09335709 0.49808380 1 -1.146804 0 -0.299422 -0.566797 0 2.305662 0
261
+ O O227 1 0.88942463 0.40485587 0.90666018 1 -1.147627 0 -0.299746 -0.568233 0 2.305399 0
262
+ O O228 1 0.73495794 0.56648253 0.97797369 1 -1.144501 0 -0.308981 -0.580522 0 2.314036 0
263
+ O O229 1 0.75707323 0.02186078 0.58841797 1 -1.144947 0 -0.30993 -0.582497 0 2.312723 0
264
+ O O230 1 0.16858361 0.41139831 0.43338685 1 -1.14996 0 -0.309789 -0.582268 0 2.314095 0
265
+ O O231 1 0.25705740 0.58841678 0.02185353 1 -1.144824 0 -0.309899 -0.582512 0 2.312637 0
266
+ O O232 1 0.66858111 0.43338734 0.41138563 1 -1.149892 0 -0.309772 -0.582292 0 2.31404 0
267
+ O O233 1 0.23497243 0.97797963 0.56649426 1 -1.144056 0 -0.308833 -0.580299 0 2.313995 0
268
+ O O234 1 0.84164201 0.69297528 0.99884253 1 -1.151829 0 -0.320628 -0.53735 0 2.066742 0
269
+ O O235 1 0.84286537 0.00108627 0.69413600 1 -1.155636 0 -0.321691 -0.539498 0 2.065732 0
270
+ O O236 1 0.14861050 0.30574995 0.30684950 1 -1.156266 0 -0.321229 -0.538107 0 2.064865 0
271
+ O O237 1 0.34285734 0.69413624 0.00108219 1 -1.155429 0 -0.321653 -0.539481 0 2.065864 0
272
+ O O238 1 0.64860837 0.30684244 0.30574579 1 -1.156057 0 -0.321228 -0.537982 0 2.064899 0
273
+ O O239 1 0.34165427 0.99884874 0.69299156 1 -1.151049 0 -0.320593 -0.53724 0 2.06661 0
274
+ O O240 1 0.23866522 0.42745519 0.02363514 1 -0.537975 0 -0.161974 -0.441551 0 1.992962 0
275
+ O O241 1 0.21503544 0.97647926 0.40407188 1 -0.543527 0 -0.161563 -0.441003 0 1.993108 0
276
+ O O242 1 0.81113335 0.59584549 0.57236796 1 -0.54427 0 -0.161661 -0.440701 0 1.994116 0
277
+ O O243 1 0.71503786 0.40406696 0.97647551 1 -0.543529 0 -0.161579 -0.441032 0 1.993089 0
278
+ O O244 1 0.31113745 0.57237161 0.59584923 1 -0.544324 0 -0.161642 -0.44075 0 1.994049 0
279
+ O O245 1 0.73866855 0.02363609 0.42745722 1 -0.537298 0 -0.162027 -0.441614 0 1.993114 0
280
+ O O246 1 0.31155672 0.54018952 0.15183672 1 -0.592615 0 -0.179721 -0.475956 0 2.06162 0
281
+ O O247 1 0.15972510 0.84817576 0.38839483 1 -0.59748 0 -0.179611 -0.475121 0 2.060158 0
282
+ O O248 1 0.77128515 0.61152821 0.45975949 1 -0.591532 0 -0.180012 -0.475439 0 2.059652 0
283
+ O O249 1 0.65972089 0.38838819 0.84817296 1 -0.597454 0 -0.179615 -0.475152 0 2.060275 0
284
+ O O250 1 0.27128743 0.45975975 0.61152723 1 -0.591548 0 -0.180025 -0.475521 0 2.059757 0
285
+ O O251 1 0.81156827 0.15183572 0.54019244 1 -0.59241 0 -0.179674 -0.475906 0 2.061826 0
286
+ O O252 1 0.17512404 0.42832761 0.11965316 1 -0.484238 0 -0.169356 -0.41152 0 1.913006 0
287
+ O O253 1 0.05563451 0.88039276 0.30864261 1 -0.491952 0 -0.169234 -0.411429 0 1.912819 0
288
+ O O254 1 0.74732517 0.69139289 0.57190177 1 -0.494843 0 -0.169147 -0.410602 0 1.91132 0
289
+ O O255 1 0.55563312 0.30864394 0.88039445 1 -0.491995 0 -0.169203 -0.41139 0 1.912933 0
290
+ O O256 1 0.24733035 0.57190246 0.69139589 1 -0.494829 0 -0.169187 -0.410658 0 1.911213 0
291
+ O O257 1 0.67513073 0.11965704 0.42833573 1 -0.483962 0 -0.169373 -0.411567 0 1.912972 0
292
+ O O258 1 0.37400251 0.50035460 0.93823757 1 -1.178089 0 -0.287175 -0.540172 0 2.328279 0
293
+ O O259 1 0.43559889 0.06177494 0.56202181 1 -1.176814 0 -0.287674 -0.541053 0 2.327742 0
294
+ O O260 1 0.87385090 0.43800669 0.49984517 1 -1.173375 0 -0.287248 -0.540087 0 2.327245 0
295
+ O O261 1 0.93559469 0.56202245 0.06177344 1 -1.176702 0 -0.287693 -0.541072 0 2.327625 0
296
+ O O262 1 0.37385012 0.49984413 0.43800518 1 -1.173322 0 -0.287219 -0.540047 0 2.327322 0
297
+ O O263 1 0.87401379 0.93824425 0.50035921 1 -1.178263 0 -0.287189 -0.540218 0 2.328671 0
qmof_database/relaxed_structures/qmof-8410026.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH24C26(N2O)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.00884304
5
+ _cell_length_b 9.00881637
6
+ _cell_length_c 20.00643006
7
+ _cell_angle_alpha 90.18313244
8
+ _cell_angle_beta 90.18341158
9
+ _cell_angle_gamma 78.00582863
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH24C26(N2O)6
12
+ _chemical_formula_sum 'Zn2 H48 C52 N24 O12'
13
+ _cell_volume 1588.24120317
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 0.04414374 0.95585905 0.75000072 1 1.325718 0 0.679186 0.877545 0 2.270666 0
35
+ Zn Zn1 1 0.95585858 0.04413820 0.25000050 1 1.325692 0 0.67916 0.877555 0 2.270715 0
36
+ H H2 1 0.22498031 0.13205926 0.77259209 1 0.636828 0 0.279707 0.359296 0 0.998939 0
37
+ H H3 1 0.86794073 0.77502421 0.72740889 1 0.636837 0 0.279741 0.359368 0 0.998814 0
38
+ H H4 1 0.77502399 0.86793185 0.22740822 1 0.63676 0 0.279744 0.359372 0 0.998796 0
39
+ H H5 1 0.13206381 0.22497245 0.27259180 1 0.63682 0 0.27979 0.359443 0 0.998701 0
40
+ H H6 1 0.33525776 0.05239012 0.56069678 1 0.158658 0 0.127327 0.137791 0 1.015528 0
41
+ H H7 1 0.94760868 0.66474681 0.93930592 1 0.158658 0 0.127331 0.137797 0 1.01556 0
42
+ H H8 1 0.66474581 0.94760805 0.43930541 1 0.158664 0 0.127278 0.137674 0 1.015646 0
43
+ H H9 1 0.05238044 0.33526052 0.06069738 1 0.158561 0 0.127297 0.137759 0 1.015504 0
44
+ H H10 1 0.15943584 0.18151047 0.54789713 1 0.116115 0 0.124466 0.131722 0 0.960683 0
45
+ H H11 1 0.81849537 0.84057235 0.95210154 1 0.116016 0 0.12449 0.131776 0 0.96067 0
46
+ H H12 1 0.84056627 0.81848978 0.45210053 1 0.116068 0 0.124467 0.131693 0 0.960691 0
47
+ H H13 1 0.18150044 0.15943746 0.04789857 1 0.116081 0 0.124503 0.131743 0 0.960691 0
48
+ H H14 1 0.54971818 0.13597996 0.58355191 1 0.207791 0 0.129197 0.100147 0 1.046401 0
49
+ H H15 1 0.86401999 0.45028914 0.91644884 1 0.207813 0 0.129194 0.100123 0 1.046447 0
50
+ H H16 1 0.45028526 0.86401808 0.41644878 1 0.207786 0 0.129219 0.100158 0 1.046411 0
51
+ H H17 1 0.13597150 0.54972306 0.08355331 1 0.207887 0 0.129155 0.10008 0 1.046416 0
52
+ H H18 1 0.69082716 0.35113357 0.58785016 1 0.086795 0 0.12034 0.136132 0 0.976213 0
53
+ H H19 1 0.64886098 0.30918576 0.91214801 1 0.086871 0 0.120352 0.13611 0 0.976195 0
54
+ H H20 1 0.30917825 0.64886149 0.41214805 1 0.086791 0 0.120352 0.136129 0 0.976195 0
55
+ H H21 1 0.35112720 0.69082735 0.08785519 1 0.08674 0 0.120368 0.136132 0 0.976116 0
56
+ H H22 1 0.25776096 0.66444469 0.57656116 1 0.139377 0 0.128036 0.149163 0 0.961901 0
57
+ H H23 1 0.33555534 0.74225721 0.92343353 1 0.139303 0 0.128045 0.149196 0 0.961822 0
58
+ H H24 1 0.74224558 0.33555115 0.42343651 1 0.13935 0 0.128032 0.149132 0 0.961845 0
59
+ H H25 1 0.66443604 0.25775806 0.07656605 1 0.139491 0 0.128092 0.149304 0 0.961818 0
60
+ H H26 1 0.13447109 0.43912611 0.57209594 1 0.129162 0 0.140081 0.119326 0 0.955862 0
61
+ H H27 1 0.56087987 0.86553835 0.92790142 1 0.129006 0 0.140151 0.11951 0 0.955787 0
62
+ H H28 1 0.86552794 0.56087421 0.42790579 1 0.129144 0 0.140091 0.119334 0 0.955846 0
63
+ H H29 1 0.43911236 0.13447317 0.07209622 1 0.129134 0 0.140091 0.119385 0 0.955839 0
64
+ H H30 1 0.38753877 0.90755856 0.74771506 1 0.115636 0 0.117329 0.091729 0 1.006915 0
65
+ H H31 1 0.09244399 0.61246651 0.75228424 1 0.115726 0 0.117319 0.09167 0 1.00695 0
66
+ H H32 1 0.61246662 0.09243861 0.25228210 1 0.115644 0 0.117351 0.091669 0 1.007026 0
67
+ H H33 1 0.90755861 0.38753527 0.24771840 1 0.115696 0 0.117312 0.091639 0 1.006993 0
68
+ H H34 1 0.61246786 0.69652101 0.75097981 1 0.136872 0 0.106516 0.126667 0 1.051024 0
69
+ H H35 1 0.30348064 0.38753270 0.74901803 1 0.136922 0 0.106531 0.126672 0 1.051004 0
70
+ H H36 1 0.38753432 0.30347611 0.24901992 1 0.136916 0 0.106543 0.126693 0 1.050975 0
71
+ H H37 1 0.69651959 0.61246528 0.25098523 1 0.136941 0 0.106559 0.126713 0 1.050949 0
72
+ H H38 1 0.77875465 0.51906437 0.72131086 1 0.124196 0 0.109308 0.124743 0 1.026801 0
73
+ H H39 1 0.48093237 0.22124057 0.77869004 1 0.124298 0 0.109306 0.124708 0 1.02676 0
74
+ H H40 1 0.22124762 0.48093284 0.27868986 1 0.124178 0 0.109309 0.124693 0 1.026757 0
75
+ H H41 1 0.51906752 0.77875389 0.22131079 1 0.124178 0 0.109321 0.124743 0 1.026759 0
76
+ H H42 1 0.99116899 0.29507081 0.72489966 1 0.111847 0 0.116967 0.08764 0 1.009822 0
77
+ H H43 1 0.70493396 0.00882656 0.77510301 1 0.111802 0 0.116927 0.087606 0 1.009815 0
78
+ H H44 1 0.00883112 0.70492493 0.27510315 1 0.111831 0 0.116919 0.087597 0 1.009837 0
79
+ H H45 1 0.29506940 0.99116928 0.22489772 1 0.11185 0 0.116936 0.087585 0 1.009884 0
80
+ H H46 1 0.17341588 0.13433932 0.84997223 1 0.639051 0 0.282226 0.350338 0 1.002317 0
81
+ H H47 1 0.86566825 0.82658550 0.65002861 1 0.639062 0 0.282236 0.3504 0 1.002248 0
82
+ H H48 1 0.82658638 0.86565895 0.15002798 1 0.639056 0 0.282298 0.350448 0 1.002232 0
83
+ H H49 1 0.13434074 0.17340891 0.34997154 1 0.63903 0 0.282226 0.350333 0 1.002332 0
84
+ C C50 1 0.21668305 0.12478717 0.65209085 1 1.622929 0 0.207043 0.602889 0 4.214804 0
85
+ C C51 1 0.87521864 0.78331902 0.84790756 1 1.622975 0 0.207078 0.603047 0 4.214659 0
86
+ C C52 1 0.78331676 0.87521252 0.34790687 1 1.623052 0 0.207078 0.602996 0 4.214694 0
87
+ C C53 1 0.12478470 0.21667998 0.15209161 1 1.622989 0 0.207035 0.602956 0 4.214827 0
88
+ C C54 1 0.26050869 0.15575944 0.57979046 1 0.210884 0 -0.05434 -0.246516 0 3.830758 0
89
+ C C55 1 0.84424378 0.73949706 0.92021044 1 0.211163 0 -0.054349 -0.246603 0 3.830849 0
90
+ C C56 1 0.73949130 0.84424043 0.42020926 1 0.210938 0 -0.054295 -0.246405 0 3.830718 0
91
+ C C57 1 0.15575100 0.26051206 0.07979120 1 0.211046 0 -0.054319 -0.246517 0 3.830721 0
92
+ C C58 1 0.49295465 0.25575045 0.58189294 1 0.36862 0 0.071449 0.070713 0 3.807777 0
93
+ C C59 1 0.74425203 0.50705373 0.91810755 1 0.369103 0 0.07139 0.070642 0 3.807745 0
94
+ C C60 1 0.50704668 0.74425253 0.41810769 1 0.368666 0 0.071401 0.070687 0 3.807583 0
95
+ C C61 1 0.25574073 0.49295726 0.08189659 1 0.368259 0 0.071459 0.070669 0 3.807742 0
96
+ C C62 1 0.56769622 0.37493834 0.58415888 1 0.038893 0 -0.067095 -0.150791 0 3.912271 0
97
+ C C63 1 0.62505951 0.43231532 0.91583859 1 0.038339 0 -0.067171 -0.150721 0 3.912087 0
98
+ C C64 1 0.43230819 0.62505819 0.41584031 1 0.038651 0 -0.067125 -0.150789 0 3.912016 0
99
+ C C65 1 0.37493322 0.56769457 0.08416558 1 0.039077 0 -0.067113 -0.150635 0 3.912109 0
100
+ C C66 1 0.48561411 0.52583126 0.58160225 1 0.030352 0 0.03049 0.094788 0 3.981411 0
101
+ C C67 1 0.47416919 0.51440135 0.91839385 1 0.030445 0 0.030613 0.094902 0 3.981452 0
102
+ C C68 1 0.51438912 0.47416444 0.41839698 1 0.030663 0 0.030535 0.09481 0 3.981386 0
103
+ C C69 1 0.52582230 0.48561084 0.08160829 1 0.0304 0 0.030549 0.094836 0 3.98136 0
104
+ C C70 1 0.32615845 0.54960051 0.57730183 1 0.091101 0 -0.066646 -0.149846 0 3.92513 0
105
+ C C71 1 0.45040334 0.67385263 0.92269261 1 0.091282 0 -0.066785 -0.150006 0 3.925381 0
106
+ C C72 1 0.67384484 0.45039950 0.42269632 1 0.091122 0 -0.066712 -0.149883 0 3.92524 0
107
+ C C73 1 0.54959012 0.32615553 0.07730757 1 0.091132 0 -0.066813 -0.150204 0 3.925299 0
108
+ C C74 1 0.25702155 0.42712778 0.57492717 1 0.348495 0 0.069206 0.050062 0 3.856363 0
109
+ C C75 1 0.57287735 0.74298956 0.92507030 1 0.348446 0 0.069192 0.049861 0 3.856596 0
110
+ C C76 1 0.74298075 0.57287264 0.42507249 1 0.348451 0 0.069202 0.050026 0 3.856503 0
111
+ C C77 1 0.42711619 0.25702186 0.07492932 1 0.348306 0 0.069278 0.050059 0 3.856436 0
112
+ C C78 1 0.56029452 0.65354368 0.58328963 1 0.890012 0 0.188089 0.180738 0 4.124034 0
113
+ C C79 1 0.34645434 0.43971643 0.91670706 1 0.890297 0 0.188014 0.180651 0 4.124341 0
114
+ C C80 1 0.43970891 0.34645647 0.41671001 1 0.889958 0 0.188093 0.180805 0 4.124174 0
115
+ C C81 1 0.65353561 0.56028926 0.08329324 1 0.890061 0 0.188027 0.180773 0 4.124002 0
116
+ C C82 1 0.37438793 0.79022014 0.74856415 1 0.462607 0 0.047778 0.105467 0 3.931837 0
117
+ C C83 1 0.20978377 0.62561544 0.75143476 1 0.462748 0 0.047787 0.105556 0 3.931976 0
118
+ C C84 1 0.62561743 0.20977593 0.25143303 1 0.462664 0 0.047713 0.105454 0 3.932076 0
119
+ C C85 1 0.79021862 0.37438296 0.24856695 1 0.462685 0 0.047781 0.105534 0 3.931969 0
120
+ C C86 1 0.49981276 0.67113090 0.74901853 1 -0.03003 0 -0.086984 -0.178734 0 3.93648 0
121
+ C C87 1 0.32887001 0.50018941 0.75098071 1 -0.030143 0 -0.087011 -0.178758 0 3.936538 0
122
+ C C88 1 0.50019382 0.32886604 0.25097911 1 -0.029833 0 -0.087064 -0.178771 0 3.936418 0
123
+ C C89 1 0.67113114 0.49980491 0.24902160 1 -0.03023 0 -0.087034 -0.178756 0 3.936414 0
124
+ C C90 1 0.47877904 0.52122263 0.75000018 1 -0.042684 0 0.006246 0.098132 0 3.979761 0
125
+ C C91 1 0.52122087 0.47877504 0.24999958 1 -0.042776 0 0.00625 0.098071 0 3.979728 0
126
+ C C92 1 0.60889638 0.39109956 0.75000043 1 -0.085034 0 0.011417 0.098721 0 3.973212 0
127
+ C C93 1 0.39110589 0.60889659 0.25000082 1 -0.085007 0 0.011468 0.098756 0 3.973098 0
128
+ C C94 1 0.75604382 0.40913026 0.73456859 1 -0.003037 0 -0.07975 -0.166432 0 3.931826 0
129
+ C C95 1 0.59086834 0.24395465 0.76543180 1 -0.003163 0 -0.079732 -0.166351 0 3.931928 0
130
+ C C96 1 0.24395747 0.59087057 0.26543259 1 -0.003063 0 -0.079753 -0.166301 0 3.931809 0
131
+ C C97 1 0.40913175 0.75604319 0.23456996 1 -0.003071 0 -0.079775 -0.166415 0 3.931946 0
132
+ C C98 1 0.87550457 0.28391274 0.73572631 1 0.474865 0 0.045045 0.095288 0 3.944157 0
133
+ C C99 1 0.71608687 0.12449424 0.76427630 1 0.474858 0 0.045042 0.095221 0 3.944178 0
134
+ C C100 1 0.12449779 0.71608350 0.26427594 1 0.474853 0 0.045033 0.095216 0 3.944295 0
135
+ C C101 1 0.28391545 0.87550195 0.23572545 1 0.474892 0 0.04505 0.095292 0 3.944293 0
136
+ N N102 1 0.71132562 0.64260839 0.59210588 1 -0.631246 0 -0.236701 -0.296946 0 3.230828 0
137
+ N N103 1 0.35738827 0.28868781 0.90789046 1 -0.631274 0 -0.236713 -0.297145 0 3.231024 0
138
+ N N104 1 0.28867870 0.35738699 0.40789284 1 -0.631119 0 -0.23667 -0.297072 0 3.230843 0
139
+ N N105 1 0.64260260 0.71131738 0.09210733 1 -0.63151 0 -0.236715 -0.297119 0 3.230897 0
140
+ N N106 1 0.72940572 0.78591482 0.59159575 1 -0.20615 0 -0.106855 -0.095774 0 3.350629 0
141
+ N N107 1 0.21408710 0.27060245 0.90840146 1 -0.206061 0 -0.106849 -0.095505 0 3.350652 0
142
+ N N108 1 0.27060078 0.21407992 0.40840193 1 -0.206343 0 -0.106891 -0.095624 0 3.350696 0
143
+ N N109 1 0.78590830 0.72940165 0.09159627 1 -0.206031 0 -0.106837 -0.095567 0 3.350498 0
144
+ N N110 1 0.59417745 0.88078486 0.58257708 1 -0.15601 0 -0.107425 -0.09694 0 3.279471 0
145
+ N N111 1 0.11921628 0.40583067 0.91742192 1 -0.156118 0 -0.107405 -0.097038 0 3.279478 0
146
+ N N112 1 0.40583034 0.11921295 0.41742102 1 -0.156045 0 -0.107458 -0.097025 0 3.279485 0
147
+ N N113 1 0.88077921 0.59417140 0.08257784 1 -0.156327 0 -0.107416 -0.09709 0 3.27943 0
148
+ N N114 1 0.48653699 0.80046905 0.57711234 1 -0.632561 0 -0.22086 -0.273104 0 3.245533 0
149
+ N N115 1 0.19953356 0.51347268 0.92288607 1 -0.632625 0 -0.220832 -0.272994 0 3.245728 0
150
+ N N116 1 0.51346756 0.19953293 0.42288624 1 -0.632387 0 -0.220796 -0.273032 0 3.245537 0
151
+ N N117 1 0.80046101 0.48653200 0.07711516 1 -0.632056 0 -0.22084 -0.273014 0 3.245515 0
152
+ N N118 1 0.33956514 0.28268035 0.57666793 1 -1.200505 0 -0.208205 0.118659 0 3.751955 0
153
+ N N119 1 0.71732119 0.66044671 0.92333184 1 -1.200813 0 -0.208126 0.118773 0 3.752005 0
154
+ N N120 1 0.66043942 0.71731952 0.42333170 1 -1.200517 0 -0.208162 0.118749 0 3.751809 0
155
+ N N121 1 0.28266798 0.33956811 0.07666880 1 -1.200384 0 -0.208193 0.118745 0 3.751962 0
156
+ N N122 1 0.23117147 0.76883388 0.74999886 1 -1.217926 0 -0.316958 -0.214637 0 3.506306 0
157
+ N N123 1 0.76883302 0.23116379 0.25000081 1 -1.217967 0 -0.316847 -0.214505 0 3.506404 0
158
+ N N124 1 0.85675722 0.14324388 0.75000258 1 -1.216233 0 -0.318501 -0.227556 0 3.543888 0
159
+ N N125 1 0.14324305 0.85675520 0.25000066 1 -1.216169 0 -0.318455 -0.227546 0 3.543964 0
160
+ O O126 1 0.12368583 0.03796194 0.65704190 1 -1.172773 0 -0.321418 -0.547277 0 2.24486 0
161
+ O O127 1 0.96204908 0.87630209 0.84295468 1 -1.172965 0 -0.321404 -0.547264 0 2.244893 0
162
+ O O128 1 0.87630689 0.96203593 0.34295400 1 -1.1728 0 -0.321353 -0.547237 0 2.24496 0
163
+ O O129 1 0.03796293 0.12368687 0.15704301 1 -1.172908 0 -0.321393 -0.547319 0 2.244945 0
164
+ O O130 1 0.27787069 0.18650066 0.69870840 1 -1.204194 0 -0.322438 -0.5724 0 2.229181 0
165
+ O O131 1 0.81349863 0.72213102 0.80129165 1 -1.204187 0 -0.322485 -0.572557 0 2.229231 0
166
+ O O132 1 0.72212461 0.81349696 0.30129096 1 -1.204337 0 -0.322519 -0.572558 0 2.229103 0
167
+ O O133 1 0.18650027 0.27786917 0.19870858 1 -1.204213 0 -0.322478 -0.572463 0 2.22917 0
168
+ O O134 1 0.18303187 0.07386093 0.80777745 1 -1.286545 0 -0.59256 -0.774662 0 2.195915 0
169
+ O O135 1 0.92614315 0.81697015 0.69222351 1 -1.286565 0 -0.592608 -0.774744 0 2.195838 0
170
+ O O136 1 0.81697815 0.92612779 0.19222379 1 -1.286496 0 -0.592682 -0.774812 0 2.195844 0
171
+ O O137 1 0.07386475 0.18302459 0.30777715 1 -1.286502 0 -0.592635 -0.774765 0 2.195801 0
qmof_database/relaxed_structures/qmof-8676659.cif ADDED
@@ -0,0 +1,163 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH24IrC20(N4F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.27923376
5
+ _cell_length_b 12.39897309
6
+ _cell_length_c 12.40009616
7
+ _cell_angle_alpha 90.02299273
8
+ _cell_angle_beta 90.00172576
9
+ _cell_angle_gamma 90.00172787
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH24IrC20(N4F3)2
12
+ _chemical_formula_sum 'Zn2 H48 Ir2 C40 N16 F12'
13
+ _cell_volume 1272.91932431
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
+ Zn Zn0 1 0.75000709 0.25000425 0.25000324 1 1.002916 0.0008 1.930398 0.0 0.825964 0.0013 2.377871 0.001 0.867657 0.001215 2.328462 0.0 0.704509 0.797612 0.001059 2.411455 0.0
45
+ Zn Zn1 1 0.24999197 0.75000479 0.74999299 1 1.00294 0.0008 1.930102 0.0 0.826052 0.001295 2.377416 0.001 0.867718 0.001212 2.328035 0.0 0.704478 0.797665 0.001047 2.411021 0.0
46
+ H H2 1 0.98100178 0.38190412 0.43236444 1 0.10832 0.000401 0.955352 0.0 0.113165 6.3e-05 1.022415 0.0 0.115867 9.1e-05 1.020663 0.0 0.115654 0.111101 4.1e-05 1.023965 0.0
47
+ H H3 1 0.48102308 0.56762492 0.88178110 1 0.108368 0.000403 0.95515 0.0 0.113029 6.2e-05 1.022493 0.0 0.115802 9e-05 1.02059 0.0 0.11563 0.111019 3.9e-05 1.023957 0.0
48
+ H H4 1 0.48101328 0.93237638 0.61818286 1 0.108357 0.000402 0.955012 0.0 0.113163 6.2e-05 1.022145 0.0 0.115861 9e-05 1.02038 0.0 0.115673 0.111094 4.1e-05 1.023701 0.0
49
+ H H5 1 0.98100321 0.11809369 0.06765229 1 0.108325 0.000399 0.955331 0.0 0.11314 6.3e-05 1.022446 0.0 0.11585 9e-05 1.020683 0.0 0.115661 0.111078 4.1e-05 1.023988 0.0
50
+ H H6 1 0.01902143 0.61808395 0.56765436 1 0.108222 0.000402 0.955438 0.0 0.1131 6.3e-05 1.022502 0.0 0.115824 9.1e-05 1.020705 0.0 0.115656 0.111051 3.9e-05 1.024018 0.0
51
+ H H7 1 0.51896873 0.43237767 0.11820544 1 0.108391 0.0004 0.955051 0.0 0.113137 6.3e-05 1.022244 0.0 0.115844 9e-05 1.020474 0.0 0.115603 0.111074 4.1e-05 1.02379 0.0
52
+ H H8 1 0.51897853 0.06761733 0.38179642 1 0.108373 0.0004 0.954955 0.0 0.113127 6.3e-05 1.022151 0.0 0.115825 9e-05 1.020375 0.0 0.115642 0.111069 4.1e-05 1.023697 0.0
53
+ H H9 1 0.01900430 0.88190244 0.93234474 1 0.108283 0.000401 0.95534 0.0 0.113127 6.3e-05 1.022444 0.0 0.115833 9e-05 1.020679 0.0 0.11564 0.111061 3.9e-05 1.023992 0.0
54
+ H H10 1 0.84017973 0.46765141 0.61939249 1 0.123873 0.000211 0.969646 0.0 0.130546 -1.8e-05 1.033593 0.0 0.133968 1.5e-05 1.031067 0.0 0.119418 0.128164 -4.7e-05 1.035353 0.0
55
+ H H11 1 0.34016598 0.38063494 0.96766414 1 0.123724 0.000214 0.969628 0.0 0.130518 -1.8e-05 1.033423 0.0 0.133844 1.5e-05 1.031005 0.0 0.119357 0.128046 -4.8e-05 1.035282 0.0
56
+ H H12 1 0.34013445 0.11936215 0.53231030 1 0.123862 0.000214 0.969615 0.0 0.130669 -1.8e-05 1.033406 0.0 0.134012 1.5e-05 1.030948 0.0 0.119392 0.128204 -4.7e-05 1.035261 0.0
57
+ H H13 1 0.84016735 0.03235008 0.88061934 1 0.123764 0.000212 0.969821 0.0 0.130584 -1.8e-05 1.033603 0.0 0.133916 1.5e-05 1.031177 0.0 0.119418 0.128115 -4.6e-05 1.035457 0.0
58
+ H H14 1 0.15983262 0.53233586 0.38062148 1 0.123755 0.000214 0.96986 0.0 0.130548 -1.8e-05 1.033667 0.0 0.133874 1.5e-05 1.031256 0.0 0.119422 0.128083 -4.7e-05 1.035518 0.0
59
+ H H15 1 0.65983429 0.61936684 0.03233209 1 0.123733 0.000211 0.969716 0.0 0.130666 -1.8e-05 1.033343 0.0 0.133996 1.4e-05 1.03092 0.0 0.119397 0.128195 -4.6e-05 1.035199 0.0
60
+ H H16 1 0.65985012 0.88063075 0.46766576 1 0.123762 0.000211 0.969746 0.0 0.130619 -1.8e-05 1.033467 0.0 0.133949 1.5e-05 1.031037 0.0 0.119344 0.128145 -4.6e-05 1.035329 0.0
61
+ H H17 1 0.15984137 0.96764364 0.11937930 1 0.123856 0.000214 0.969736 0.0 0.130573 -1.8e-05 1.033637 0.0 0.133905 1.5e-05 1.031211 0.0 0.119422 0.128105 -4.7e-05 1.035491 0.0
62
+ H H18 1 0.56303510 0.47169703 0.69409076 1 0.097153 0.000173 0.967164 0.0 0.104454 0.000108 1.032625 0.0 0.107305 0.000109 1.03027 0.0 0.11295 0.102453 0.000107 1.034281 0.0
63
+ H H19 1 0.06296481 0.30592599 0.97176572 1 0.097257 0.000173 0.966838 0.0 0.104651 0.000107 1.032202 0.0 0.107366 0.000109 1.03001 0.0 0.11292 0.102537 0.000105 1.03399 0.0
64
+ H H20 1 0.06295460 0.19409216 0.52823141 1 0.09732 0.000172 0.966612 0.0 0.104743 0.000107 1.031953 0.0 0.107453 0.000108 1.029766 0.0 0.112993 0.10264 0.000106 1.033737 0.0
65
+ H H21 1 0.56302276 0.02830695 0.80590506 1 0.097084 0.000173 0.967175 0.0 0.104551 0.000108 1.032468 0.0 0.107288 0.000109 1.030252 0.0 0.112985 0.102442 0.000106 1.03425 0.0
66
+ H H22 1 0.43696758 0.52830959 0.30591595 1 0.097169 0.000173 0.967233 0.0 0.104554 0.000107 1.032588 0.0 0.107294 0.000109 1.030358 0.0 0.112946 0.10245 0.000106 1.034364 0.0
67
+ H H23 1 0.93703184 0.69408144 0.02825228 1 0.097188 0.000172 0.966912 0.0 0.104641 0.000107 1.032235 0.0 0.107328 0.000109 1.030115 0.0 0.112942 0.102527 0.000106 1.034029 0.0
68
+ H H24 1 0.93704446 0.80591607 0.47175675 1 0.097129 0.000171 0.966915 0.0 0.104597 0.000107 1.032236 0.0 0.107288 0.000108 1.030103 0.0 0.112889 0.102478 0.000105 1.03403 0.0
69
+ H H25 1 0.43698234 0.97168757 0.19409359 1 0.097124 0.000172 0.967259 0.0 0.10457 0.000108 1.032557 0.0 0.107305 0.000109 1.030356 0.0 0.112962 0.102465 0.000106 1.034335 0.0
70
+ H H26 1 0.31089106 0.33343213 0.56904779 1 0.138666 0.000263 0.983871 0.0 0.151201 6e-06 1.04428 0.0 0.154505 2.5e-05 1.042318 0.0 0.09395 0.148748 -1.3e-05 1.045881 0.0
71
+ H H27 1 0.81086342 0.43085236 0.83352187 1 0.138568 0.000261 0.98387 0.0 0.151134 5e-06 1.044226 0.0 0.154521 2.4e-05 1.042169 0.0 0.09393 0.148772 -1.3e-05 1.04571 0.0
72
+ H H28 1 0.81085625 0.06914853 0.66647728 1 0.13851 0.000261 0.983773 0.0 0.151178 6e-06 1.044024 0.0 0.154476 2.4e-05 1.042072 0.0 0.093911 0.148734 -1.3e-05 1.045605 0.0
73
+ H H29 1 0.31089550 0.16655954 0.93095509 1 0.138735 0.000259 0.983867 0.0 0.151228 6e-06 1.04433 0.0 0.154531 2.5e-05 1.042362 0.0 0.093971 0.148771 -1.4e-05 1.045932 0.0
74
+ H H30 1 0.68910800 0.66656159 0.43095650 1 0.13869 0.000262 0.983866 0.0 0.151229 6e-06 1.044272 0.0 0.154528 2.4e-05 1.042316 0.0 0.093941 0.148768 -1.3e-05 1.045884 0.0
75
+ H H31 1 0.18913322 0.56914861 0.16648806 1 0.138628 0.000259 0.983796 0.0 0.151215 6e-06 1.044134 0.0 0.15452 2.4e-05 1.042164 0.0 0.093898 0.148763 -1.3e-05 1.045727 0.0
76
+ H H32 1 0.18913435 0.93085083 0.33350766 1 0.138735 0.000258 0.983663 0.0 0.151259 6e-06 1.044065 0.0 0.154565 2.4e-05 1.042092 0.0 0.093922 0.148808 -1.5e-05 1.04566 0.0
77
+ H H33 1 0.68910718 0.83343579 0.06905081 1 0.13866 0.000255 0.983877 0.0 0.151196 6e-06 1.044306 0.0 0.154498 2.4e-05 1.042344 0.0 0.093949 0.148739 -1.4e-05 1.045909 0.0
78
+ H H34 1 0.28170338 0.40965743 0.69717388 1 0.134159 0.000166 0.992331 0.0 0.145644 -3e-06 1.053722 0.0 0.147961 -3e-06 1.054737 0.0 0.095163 0.144016 -4e-06 1.053031 0.0
79
+ H H35 1 0.78161075 0.30283985 0.90977678 1 0.134191 0.000167 0.99253 0.0 0.145633 -3e-06 1.053952 0.0 0.147954 -3e-06 1.054966 0.0 0.095182 0.144003 -4e-06 1.053263 0.0
80
+ H H36 1 0.78160471 0.19716933 0.59023791 1 0.134294 0.000162 0.992547 0.0 0.145702 -3e-06 1.053995 0.0 0.148023 -3e-06 1.055009 0.0 0.095212 0.144079 -3e-06 1.053294 0.0
81
+ H H37 1 0.28168405 0.09034091 0.80282277 1 0.134076 0.000166 0.992428 0.0 0.145531 -3e-06 1.053867 0.0 0.147857 -3e-06 1.054865 0.0 0.095088 0.143913 -3e-06 1.053153 0.0
82
+ H H38 1 0.71830413 0.59035161 0.30283686 1 0.134197 0.000168 0.992475 0.0 0.145665 -3e-06 1.053869 0.0 0.147992 -3e-06 1.05486 0.0 0.095155 0.144044 -4e-06 1.053162 0.0
83
+ H H39 1 0.21837865 0.69717726 0.09024364 1 0.134201 0.000168 0.992482 0.0 0.145684 -3e-06 1.053859 0.0 0.148013 -3e-06 1.054866 0.0 0.095192 0.144056 -4e-06 1.05314 0.0
84
+ H H40 1 0.21838710 0.80283002 0.40975105 1 0.134189 0.000163 0.992547 0.0 0.145642 -3e-06 1.053941 0.0 0.147969 -3e-06 1.054956 0.0 0.095189 0.144017 -3e-06 1.053221 0.0
85
+ H H41 1 0.71832105 0.90965200 0.19717668 1 0.134107 0.000163 0.992375 0.0 0.145576 -3e-06 1.053796 0.0 0.147903 -3e-06 1.054791 0.0 0.095123 0.143958 -4e-06 1.053085 0.0
86
+ H H42 1 0.48461963 0.30575538 0.43459501 1 0.104264 0.000471 0.988516 0.0 0.104019 0.000188 1.065807 0.0 0.107738 0.000215 1.060273 0.0 0.121795 0.101155 0.000163 1.069906 0.0
87
+ H H43 1 0.98468869 0.56533547 0.80570077 1 0.104114 0.000475 0.988211 0.0 0.103838 0.000187 1.06554 0.0 0.107671 0.000215 1.059912 0.0 0.121882 0.101124 0.000164 1.069478 0.0
88
+ H H44 1 0.98468607 0.93467272 0.69430550 1 0.1041 0.000475 0.988395 0.0 0.104003 0.000187 1.065522 0.0 0.107706 0.000215 1.060033 0.0 0.121919 0.101154 0.000163 1.06961 0.0
89
+ H H45 1 0.48462199 0.19424054 0.06540213 1 0.104264 0.000471 0.988523 0.0 0.104025 0.000188 1.065814 0.0 0.107741 0.000215 1.06029 0.0 0.121817 0.101175 0.000164 1.069898 0.0
90
+ H H46 1 0.51537460 0.69425124 0.56540444 1 0.104215 0.000472 0.988467 0.0 0.103969 0.000187 1.065779 0.0 0.107687 0.000215 1.06025 0.0 0.121819 0.10111 0.000164 1.069865 0.0
91
+ H H47 1 0.01530917 0.43467519 0.19430110 1 0.104147 0.00047 0.988264 0.0 0.104066 0.000187 1.065362 0.0 0.107778 0.000215 1.059852 0.0 0.121921 0.101229 0.000165 1.069442 0.0
92
+ H H48 1 0.01531541 0.06533552 0.30571088 1 0.104111 0.000471 0.988234 0.0 0.104013 0.000187 1.06537 0.0 0.107723 0.000215 1.059867 0.0 0.121819 0.101176 0.000164 1.069444 0.0
93
+ H H49 1 0.51537223 0.80575802 0.93460054 1 0.104119 0.000472 0.988543 0.0 0.103988 0.000187 1.06572 0.0 0.107688 0.000215 1.060227 0.0 0.121805 0.1011 0.000163 1.069849 0.0
94
+ Ir Ir50 1 0.24997531 0.25000730 0.24999583 1 1.451163 -0.911225 3.619116 -0.683 1.427998 -0.92004 4.272327 -0.748 1.53375 -0.944295 4.164814 -0.788 0.907098 1.354609 -0.90128 4.347788 -0.718
95
+ Ir Ir51 1 0.75001771 0.74999529 0.74999636 1 1.452264 -0.912585 3.620467 -0.684 1.428384 -0.919949 4.274349 -0.748 1.534277 -0.94414 4.166481 -0.788 0.907461 1.355217 -0.901258 4.349497 -0.718
96
+ C C52 1 0.85695225 0.37978574 0.46036337 1 0.004598 -0.003659 3.735671 -0.005 -0.029252 -0.0001 4.005918 0.0 -0.028516 -5.1e-05 4.026996 0.0 -0.001094 -0.029642 -0.000166 3.99157 0.0
97
+ C C53 1 0.35699643 0.53958545 0.87972910 1 0.0051 -0.0037 3.735446 -0.005 -0.028705 -9.9e-05 4.005833 0.0 -0.027968 -5.1e-05 4.026862 0.0 -0.001027 -0.029077 -0.000165 3.99144 0.0
98
+ C C54 1 0.35697592 0.96042062 0.62025417 1 0.00506 -0.003706 3.735516 -0.005 -0.028843 -9.9e-05 4.00595 0.0 -0.028104 -5.1e-05 4.026983 0.0 -0.001089 -0.029205 -0.000167 3.991558 0.0
99
+ C C55 1 0.85695008 0.12020958 0.03965250 1 0.00487 -0.003661 3.735504 -0.005 -0.028995 -9.9e-05 4.005816 0.0 -0.028249 -5.2e-05 4.026858 0.0 -0.000994 -0.029374 -0.000172 3.991433 0.0
100
+ C C56 1 0.14306372 0.62019749 0.53965221 1 0.004988 -0.003682 3.735869 -0.005 -0.028977 -0.000101 4.006176 0.0 -0.028233 -5e-05 4.027245 0.0 -0.001061 -0.029355 -0.000167 3.991799 0.0
101
+ C C57 1 0.64300384 0.46041874 0.12026470 1 0.004826 -0.003661 3.735516 -0.005 -0.028965 -9.9e-05 4.005862 0.0 -0.02824 -5.1e-05 4.026906 0.0 -0.001113 -0.02934 -0.000176 3.991471 0.0
102
+ C C58 1 0.64302194 0.03957955 0.37974125 1 0.00507 -0.003662 3.735455 -0.005 -0.028755 -9.9e-05 4.005807 0.0 -0.028009 -5.2e-05 4.02684 0.0 -0.001078 -0.029124 -0.000167 3.991411 0.0
103
+ C C59 1 0.14305864 0.87979462 0.96034534 1 0.004888 -0.003683 3.73559 -0.005 -0.029056 -0.0001 4.005951 0.0 -0.028304 -5.1e-05 4.026996 0.0 -0.000976 -0.029424 -0.000164 3.991549 0.0
104
+ C C60 1 0.79078371 0.42125393 0.55317353 1 -0.071158 -0.00083 3.659572 -0.001 -0.108956 -0.000166 3.915676 0.0 -0.107671 -8e-05 3.934316 0.0 0.001898 -0.109574 -0.000259 3.902841 0.0
105
+ C C61 1 0.29079349 0.44682900 0.92125227 1 -0.071453 -0.000852 3.659506 -0.001 -0.109236 -0.000165 3.915549 0.0 -0.107958 -8.1e-05 3.934303 0.0 0.001816 -0.109859 -0.000264 3.902791 0.0
106
+ C C62 1 0.29077557 0.05318082 0.57873005 1 -0.07166 -0.000855 3.659596 -0.001 -0.109499 -0.000166 3.915683 0.0 -0.108203 -8e-05 3.934402 0.0 0.00177 -0.110106 -0.000253 3.902896 0.0
107
+ C C63 1 0.79077765 0.07874172 0.94683732 1 -0.071167 -0.000832 3.659375 -0.001 -0.109013 -0.000166 3.915413 0.0 -0.107722 -8.1e-05 3.934113 0.0 0.001847 -0.109619 -0.000257 3.902624 0.0
108
+ C C64 1 0.20922139 0.57872849 0.44683882 1 -0.071005 -0.000861 3.65951 -0.001 -0.108958 -0.000165 3.915692 0.0 -0.107669 -8.2e-05 3.934394 0.0 0.001842 -0.109566 -0.000263 3.902909 0.0
109
+ C C65 1 0.70920194 0.55318004 0.07874799 1 -0.071406 -0.000826 3.659737 -0.001 -0.109215 -0.000165 3.915602 0.0 -0.107922 -8.1e-05 3.934333 0.0 0.001886 -0.109822 -0.000259 3.90282 0.0
110
+ C C66 1 0.70921262 0.94681854 0.42126295 1 -0.071686 -0.000829 3.659699 -0.001 -0.109448 -0.000166 3.915618 0.0 -0.108153 -8e-05 3.934328 0.0 0.001809 -0.110057 -0.000263 3.902839 0.0
111
+ C C67 1 0.20922624 0.92126086 0.05315972 1 -0.070986 -0.000865 3.659227 -0.001 -0.108886 -0.000166 3.915428 0.0 -0.107589 -8.1e-05 3.934113 0.0 0.001832 -0.109495 -0.000259 3.902651 0.0
112
+ C C68 1 0.51390114 0.41891760 0.63202936 1 0.077433 0.000639 3.755068 0.0 0.043975 6e-06 4.015919 0.0 0.048434 3.1e-05 4.036044 0.0 0.007881 0.041024 -3e-06 4.002258 0.0
113
+ C C69 1 0.01388680 0.36795632 0.91897807 1 0.077451 0.000645 3.755194 0.0 0.044016 7e-06 4.016029 0.0 0.048512 3.3e-05 4.03619 0.0 0.008014 0.041068 -4e-06 4.002437 0.0
114
+ C C70 1 0.01388585 0.13204390 0.58101727 1 0.077194 0.000578 3.755066 0.0 0.043721 9e-06 4.015963 0.0 0.048237 2.8e-05 4.036079 0.0 0.007898 0.040778 -2.4e-05 4.002338 0.0
115
+ C C71 1 0.51389280 0.08108862 0.86797434 1 0.077558 0.000636 3.755143 0.0 0.044048 7e-06 4.015932 0.0 0.048534 3e-05 4.036083 0.0 0.007957 0.041117 -8e-06 4.002292 0.0
116
+ C C72 1 0.48611484 0.58108740 0.36797251 1 0.077599 0.000637 3.754878 0.0 0.0441 6e-06 4.015713 0.0 0.048587 3.1e-05 4.035865 0.0 0.00793 0.041169 -8e-06 4.002075 0.0
117
+ C C73 1 0.98609897 0.63204384 0.08103831 1 0.077609 0.00067 3.75543 0.0 0.044101 6e-06 4.016286 0.0 0.048604 3.2e-05 4.036408 0.0 0.008028 0.041158 -2e-06 4.002661 0.0
118
+ C C74 1 0.98611080 0.86795465 0.41896766 1 0.077566 0.000624 3.755203 0.0 0.044066 8e-06 4.016007 0.0 0.048575 2.9e-05 4.036118 0.0 0.008025 0.041132 -1e-06 4.002375 0.0
119
+ C C75 1 0.48611230 0.91890590 0.13202430 1 0.077666 0.000583 3.755207 0.0 0.044095 9e-06 4.016085 0.0 0.048579 2.9e-05 4.036235 0.0 0.007987 0.041165 -1.5e-05 4.002443 0.0
120
+ C C76 1 0.36114709 0.38448824 0.63214191 1 -0.312577 -0.002409 3.619141 -0.003 -0.360419 -7.8e-05 3.863794 0.0 -0.36695 -5e-05 3.880802 0.0 -0.188972 -0.355904 -0.000114 3.852325 0.0
121
+ C C77 1 0.86111056 0.36781274 0.88459321 1 -0.312662 -0.002425 3.620005 -0.003 -0.360611 -7.8e-05 3.86468 0.0 -0.367139 -5.1e-05 3.881581 0.0 -0.18899 -0.356099 -0.000111 3.853154 0.0
122
+ C C78 1 0.86110876 0.13219077 0.61540694 1 -0.312683 -0.002394 3.619788 -0.003 -0.360644 -8e-05 3.864457 0.0 -0.367151 -4.7e-05 3.881396 0.0 -0.189005 -0.356093 -8.5e-05 3.852947 0.0
123
+ C C79 1 0.36113548 0.11551331 0.86785391 1 -0.312651 -0.00241 3.619251 -0.003 -0.360479 -7.8e-05 3.864002 0.0 -0.366979 -4.9e-05 3.880956 0.0 -0.189027 -0.355955 -0.000106 3.852524 0.0
124
+ C C80 1 0.63886526 0.61551434 0.36786641 1 -0.312696 -0.002411 3.619405 -0.003 -0.360569 -7.8e-05 3.86412 0.0 -0.367074 -5e-05 3.88108 0.0 -0.18903 -0.356048 -0.000109 3.85265 0.0
125
+ C C81 1 0.13887643 0.63219549 0.11541995 1 -0.312812 -0.002426 3.619835 -0.003 -0.360729 -7.8e-05 3.864431 0.0 -0.36724 -5.1e-05 3.88137 0.0 -0.188973 -0.356191 -0.000118 3.852941 0.0
126
+ C C82 1 0.13887823 0.86780536 0.38457316 1 -0.312853 -0.002398 3.619814 -0.003 -0.360694 -7.9e-05 3.864471 0.0 -0.3672 -4.8e-05 3.881397 0.0 -0.188976 -0.356151 -0.000113 3.852965 0.0
127
+ C C83 1 0.63886479 0.88448363 0.13214392 1 -0.312597 -0.002387 3.619291 -0.003 -0.36048 -7.9e-05 3.86406 0.0 -0.366984 -4.8e-05 3.881017 0.0 -0.189041 -0.355955 -0.000101 3.852582 0.0
128
+ C C84 1 0.60169210 0.33682519 0.45835948 1 0.160894 -0.003347 3.624072 -0.005 0.100868 -3e-05 3.890997 0.0 0.113869 1.8e-05 3.902894 0.0 0.139824 0.092668 -9.4e-05 3.882688 0.0
129
+ C C85 1 0.10174241 0.54154701 0.83677809 1 0.16074 -0.003384 3.623334 -0.005 0.10081 -3.1e-05 3.89048 0.0 0.113743 1.9e-05 3.90232 0.0 0.139447 0.09256 -8.7e-05 3.882113 0.0
130
+ C C86 1 0.10173101 0.95846120 0.66321703 1 0.160534 -0.003397 3.623204 -0.005 0.100511 -3.1e-05 3.890242 0.0 0.11349 1.9e-05 3.902122 0.0 0.139287 0.0923 -0.000111 3.881902 0.0
131
+ C C87 1 0.60169559 0.16317227 0.04164726 1 0.160987 -0.003348 3.623991 -0.005 0.100944 -3.1e-05 3.890916 0.0 0.113953 1.8e-05 3.902796 0.0 0.139833 0.092741 -9.2e-05 3.882588 0.0
132
+ C C88 1 0.39831179 0.66318062 0.54164480 1 0.161408 -0.003372 3.623631 -0.005 0.101326 -3.2e-05 3.890554 0.0 0.114332 2e-05 3.902447 0.0 0.139991 0.093132 -9.4e-05 3.882254 0.0
133
+ C C89 1 0.89824578 0.45845880 0.16322056 1 0.160532 -0.003348 3.623818 -0.005 0.100538 -3e-05 3.890789 0.0 0.113518 1.9e-05 3.902664 0.0 0.139398 0.092343 -7.6e-05 3.882454 0.0
134
+ C C90 1 0.89825839 0.04154461 0.33678807 1 0.160544 -0.003344 3.62371 -0.005 0.100541 -3e-05 3.89067 0.0 0.113524 1.8e-05 3.902548 0.0 0.139476 0.092343 -8.7e-05 3.88233 0.0
135
+ C C91 1 0.39830347 0.83681983 0.95835300 1 0.161421 -0.003382 3.623973 -0.005 0.101266 -3.1e-05 3.890856 0.0 0.114271 1.8e-05 3.902751 0.0 0.139957 0.093074 -0.000101 3.882559 0.0
136
+ N N92 1 0.73762952 0.32756939 0.40239651 1 -0.363932 0.003236 3.288828 0.003 -0.292237 5.5e-05 3.573828 0.0 -0.311242 0.000119 3.591372 0.0 -0.343868 -0.279291 -2.9e-05 3.561497 0.0
137
+ N N93 1 0.23768117 0.59749147 0.82750202 1 -0.364486 0.003261 3.2882 0.003 -0.29307 5.5e-05 3.573433 0.0 -0.312014 0.000114 3.590933 0.0 -0.343857 -0.280165 -3.2e-05 3.561193 0.0
138
+ N N94 1 0.23768093 0.90250979 0.67248935 1 -0.364141 0.003269 3.288221 0.003 -0.292656 5.4e-05 3.573417 0.0 -0.311588 0.000116 3.590886 0.0 -0.343567 -0.279727 -3.2e-05 3.5611 0.0
139
+ N N95 1 0.73762995 0.17242838 0.09761133 1 -0.36414 0.003238 3.288833 0.003 -0.292415 5.7e-05 3.5738 0.0 -0.311413 0.000117 3.591341 0.0 -0.343906 -0.279465 -2.6e-05 3.561469 0.0
140
+ N N96 1 0.26236833 0.67242352 0.59760697 1 -0.364206 0.003243 3.288952 0.003 -0.292425 5.6e-05 3.573925 0.0 -0.31143 0.000114 3.591461 0.0 -0.343834 -0.279479 -2.9e-05 3.561609 0.0
141
+ N N97 1 0.76231548 0.40250467 0.17249662 1 -0.364135 0.003245 3.288135 0.003 -0.292729 5.5e-05 3.57337 0.0 -0.311652 0.000115 3.590831 0.0 -0.343729 -0.279797 -3e-05 3.561064 0.0
142
+ N N98 1 0.76232296 0.09749199 0.32751252 1 -0.364285 0.003232 3.288346 0.003 -0.292823 5.5e-05 3.573537 0.0 -0.311758 0.000115 3.591 0.0 -0.343692 -0.27989 -3.2e-05 3.561228 0.0
143
+ N N99 1 0.26236791 0.82757582 0.90238974 1 -0.364216 0.003256 3.289013 0.003 -0.292442 5.6e-05 3.573966 0.0 -0.311444 0.000116 3.591505 0.0 -0.343908 -0.279488 -3.2e-05 3.561627 0.0
144
+ N N100 1 0.62852526 0.39294154 0.55140657 1 -0.053499 -1.2e-05 3.63051 0.0 0.040081 3.8e-05 3.838524 0.0 0.025414 2.5e-05 3.865629 0.0 -0.231349 0.049809 4.3e-05 3.819942 0.0
145
+ N N101 1 0.12853029 0.44854763 0.89294396 1 -0.053016 -2e-05 3.629456 0.0 0.040394 3.5e-05 3.837592 0.0 0.025717 2.5e-05 3.864703 0.0 -0.231133 0.050122 3.8e-05 3.819012 0.0
146
+ N N102 1 0.12852324 0.05145973 0.60704158 1 -0.052674 -1.3e-05 3.629597 0.0 0.040699 3.7e-05 3.837753 0.0 0.026043 2.4e-05 3.864827 0.0 -0.231087 0.050448 5.7e-05 3.819123 0.0
147
+ N N103 1 0.62852177 0.10705650 0.94859942 1 -0.053576 -1.7e-05 3.63048 0.0 0.039965 3.4e-05 3.838603 0.0 0.025312 2.7e-05 3.865672 0.0 -0.231415 0.049711 4.1e-05 3.819984 0.0
148
+ N N104 1 0.37147017 0.60706105 0.44860578 1 -0.05397 -1.2e-05 3.630567 0.0 0.039619 3.6e-05 3.838698 0.0 0.024961 2.5e-05 3.865771 0.0 -0.231478 0.049363 4.6e-05 3.820085 0.0
149
+ N N105 1 0.87146636 0.55146060 0.10706114 1 -0.053115 -1.8e-05 3.629893 0.0 0.040301 3.4e-05 3.838031 0.0 0.025644 2.7e-05 3.865104 0.0 -0.231232 0.050046 4.3e-05 3.819421 0.0
150
+ N N106 1 0.87147220 0.94854850 0.39294819 1 -0.052916 -1.8e-05 3.629752 0.0 0.040501 3.5e-05 3.837881 0.0 0.025844 2.6e-05 3.864955 0.0 -0.231153 0.050249 4.1e-05 3.819258 0.0
151
+ N N107 1 0.37147849 0.89293398 0.05139680 1 -0.053954 -9e-06 3.630655 0.0 0.039636 3.5e-05 3.838806 0.0 0.02498 2.6e-05 3.865873 0.0 -0.231469 0.049385 5.4e-05 3.820176 0.0
152
+ F F108 1 0.25032424 0.24631037 0.40732694 1 -0.495777 -0.020587 0.908366 -0.05 -0.461853 -0.023732 1.102431 -0.055 -0.486052 -0.01854 1.079775 -0.048 -0.291236 -0.444981 -0.027544 1.118221 -0.059
153
+ F F109 1 0.75030515 0.59270973 0.74622535 1 -0.495425 -0.020674 0.908596 -0.05 -0.461607 -0.02378 1.102886 -0.055 -0.485985 -0.01859 1.080227 -0.048 -0.29132 -0.444896 -0.027588 1.118663 -0.059
154
+ F F110 1 0.75031729 0.90728569 0.75377625 1 -0.495414 -0.020668 0.908443 -0.05 -0.461781 -0.023775 1.102776 -0.055 -0.486017 -0.018585 1.080093 -0.048 -0.291368 -0.444972 -0.027586 1.118567 -0.059
155
+ F F111 1 0.25032933 0.25369456 0.09266956 1 -0.495598 -0.020588 0.908227 -0.05 -0.461735 -0.023733 1.102344 -0.055 -0.485932 -0.018541 1.079694 -0.048 -0.291186 -0.444815 -0.027543 1.118089 -0.059
156
+ F F112 1 0.74969294 0.75370835 0.59271687 1 -0.495615 -0.020656 0.90865 -0.05 -0.461868 -0.023762 1.102903 -0.055 -0.486039 -0.018573 1.080155 -0.048 -0.29128 -0.444951 -0.027568 1.118584 -0.059
157
+ F F113 1 0.24968183 0.40732834 0.25374830 1 -0.495343 -0.02063 0.908438 -0.05 -0.461539 -0.023774 1.102655 -0.055 -0.485749 -0.018579 1.080008 -0.048 -0.291148 -0.44469 -0.027587 1.118473 -0.06
158
+ F F114 1 0.24967936 0.09267819 0.24623852 1 -0.495535 -0.020625 0.908335 -0.05 -0.461713 -0.023769 1.102492 -0.055 -0.485924 -0.018573 1.079851 -0.048 -0.291222 -0.444848 -0.027582 1.118296 -0.059
159
+ F F115 1 0.74969751 0.74628705 0.90727666 1 -0.495697 -0.020653 0.908554 -0.05 -0.461948 -0.02376 1.10275 -0.055 -0.486115 -0.018571 1.080009 -0.048 -0.291376 -0.445048 -0.027568 1.118454 -0.059
160
+ F F116 1 0.00821863 0.25000407 0.24999906 1 -0.532371 0.006319 1.014767 0.005 -0.489275 0.006736 1.250745 0.005 -0.509645 0.007722 1.222728 0.006 -0.309851 -0.475293 0.005994 1.270421 0.004
161
+ F F117 1 0.50830815 0.74999609 0.75000282 1 -0.532334 0.006331 1.014785 0.005 -0.489445 0.006739 1.250931 0.005 -0.509787 0.007724 1.222814 0.006 -0.309755 -0.475449 0.005998 1.270502 0.005
162
+ F F118 1 0.99175627 0.74999852 0.74999393 1 -0.532448 0.006325 1.014787 0.005 -0.489387 0.006732 1.25084 0.005 -0.509752 0.007717 1.222743 0.006 -0.309996 -0.475417 0.005996 1.270466 0.004
163
+ F F119 1 0.49171265 0.24999763 0.24999421 1 -0.532277 0.006328 1.014736 0.005 -0.489298 0.006744 1.250769 0.005 -0.509656 0.007731 1.222749 0.006 -0.309788 -0.475317 0.006002 1.270433 0.005
qmof_database/relaxed_structures/qmof-89b2572.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H8PbC12(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.08357049
5
+ _cell_length_b 13.52264012
6
+ _cell_length_c 15.54377424
7
+ _cell_angle_alpha 90.00020990
8
+ _cell_angle_beta 90.00007620
9
+ _cell_angle_gamma 89.99991216
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H8PbC12(NO3)2
12
+ _chemical_formula_sum 'H32 Pb4 C48 N8 O24'
13
+ _cell_volume 1699.10884351
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
+ H H0 1 0.02689187 0.98904185 0.24625834 1 0.139926 0 0.136022 0.130264 0 0.979366 0
35
+ H H1 1 0.52689184 0.51095970 0.25374180 1 0.139903 0 0.136004 0.130264 0 0.979412 0
36
+ H H2 1 0.97310558 0.48904070 0.25374320 1 0.139924 0 0.136003 0.130244 0 0.97941 0
37
+ H H3 1 0.47310931 0.01095897 0.24625762 1 0.13993 0 0.136005 0.130248 0 0.979397 0
38
+ H H4 1 0.97310065 0.01096058 0.75374007 1 0.139974 0 0.135992 0.130242 0 0.979403 0
39
+ H H5 1 0.47310439 0.48903977 0.74625726 1 0.139908 0 0.136016 0.130274 0 0.979413 0
40
+ H H6 1 0.02688570 0.51095877 0.74625907 1 0.139898 0 0.136019 0.130234 0 0.97936 0
41
+ H H7 1 0.52689558 0.98904197 0.75374144 1 0.139973 0 0.136006 0.130254 0 0.979419 0
42
+ H H8 1 0.09412705 0.11013753 0.36818877 1 0.104541 0 0.119122 0.132994 0 0.973891 0
43
+ H H9 1 0.59412945 0.38986471 0.13181050 1 0.104554 0 0.11912 0.133019 0 0.973721 0
44
+ H H10 1 0.90586889 0.61013368 0.13181224 1 0.104572 0 0.119121 0.132972 0 0.973765 0
45
+ H H11 1 0.40587443 0.88986382 0.36818817 1 0.104566 0 0.119119 0.132972 0 0.973814 0
46
+ H H12 1 0.90586299 0.88986416 0.63181093 1 0.104552 0 0.119153 0.133046 0 0.973864 0
47
+ H H13 1 0.40586925 0.61013550 0.86818727 1 0.104595 0 0.119121 0.132989 0 0.973794 0
48
+ H H14 1 0.09413105 0.38986283 0.86818939 1 0.104566 0 0.119105 0.132963 0 0.973768 0
49
+ H H15 1 0.59412798 0.11013639 0.63181025 1 0.104536 0 0.119117 0.132976 0 0.973778 0
50
+ H H16 1 0.22172238 0.32381796 0.17451547 1 0.124572 0 0.118171 0.132807 0 0.982532 0
51
+ H H17 1 0.72172706 0.17618490 0.32548647 1 0.12458 0 0.118183 0.132822 0 0.982544 0
52
+ H H18 1 0.77827178 0.82381433 0.32548685 1 0.124617 0 0.118172 0.132779 0 0.982514 0
53
+ H H19 1 0.27827614 0.67618256 0.17451218 1 0.124537 0 0.118191 0.132805 0 0.982512 0
54
+ H H20 1 0.77827385 0.67618595 0.82548616 1 0.124591 0 0.118195 0.132853 0 0.982516 0
55
+ H H21 1 0.27827783 0.82381531 0.67451323 1 0.124563 0 0.118169 0.132806 0 0.982549 0
56
+ H H22 1 0.22172939 0.17618588 0.67451092 1 0.125047 0 0.118177 0.132794 0 0.982554 0
57
+ H H23 1 0.72172751 0.32381469 0.82548752 1 0.125045 0 0.118187 0.132822 0 0.98251 0
58
+ H H24 1 0.15660513 0.19454269 0.06047730 1 0.22971 0 0.133222 0.13671 0 1.030052 0
59
+ H H25 1 0.65660854 0.30546097 0.43952330 1 0.229824 0 0.133206 0.136639 0 1.030131 0
60
+ H H26 1 0.84338689 0.69454097 0.43952397 1 0.229644 0 0.133216 0.13671 0 1.030155 0
61
+ H H27 1 0.34339433 0.80545659 0.06047575 1 0.229659 0 0.133212 0.1367 0 1.030094 0
62
+ H H28 1 0.84338615 0.80546195 0.93952304 1 0.229937 0 0.133199 0.136634 0 1.030155 0
63
+ H H29 1 0.34339264 0.69453998 0.56047576 1 0.22966 0 0.133227 0.136687 0 1.03016 0
64
+ H H30 1 0.15661181 0.30546072 0.56047380 1 0.229775 0 0.13322 0.136683 0 1.030131 0
65
+ H H31 1 0.65661303 0.19454066 0.93952460 1 0.229791 0 0.13323 0.136736 0 1.030112 0
66
+ Pb Pb32 1 0.75000158 0.99999978 0.05865332 1 1.430751 0 0.608525 1.075252 0 1.985757 0
67
+ Pb Pb33 1 0.24999836 0.50000157 0.44134863 1 1.430806 0 0.608513 1.075205 0 1.985794 0
68
+ Pb Pb34 1 0.25000212 0.00000265 0.94134611 1 1.430754 0 0.608495 1.07516 0 1.985821 0
69
+ Pb Pb35 1 0.75000281 0.49999938 0.55865429 1 1.430791 0 0.608513 1.075205 0 1.985839 0
70
+ C C36 1 0.07494730 0.06335423 0.23660933 1 0.382844 0 0.044124 -0.030026 0 3.853293 0
71
+ C C37 1 0.57495116 0.43664876 0.26339122 1 0.382488 0 0.044126 -0.030102 0 3.853217 0
72
+ C C38 1 0.92504876 0.56335241 0.26339154 1 0.382801 0 0.044171 -0.030061 0 3.853192 0
73
+ C C39 1 0.42505137 0.93664507 0.23660888 1 0.382519 0 0.044125 -0.03003 0 3.85336 0
74
+ C C40 1 0.92504027 0.93664894 0.76338909 1 0.382261 0 0.044067 -0.030172 0 3.853325 0
75
+ C C41 1 0.42504878 0.56335144 0.73660912 1 0.38248 0 0.044133 -0.030106 0 3.853203 0
76
+ C C42 1 0.07494870 0.43664705 0.73661009 1 0.382758 0 0.044123 -0.02998 0 3.853325 0
77
+ C C43 1 0.57495228 0.06335144 0.76338954 1 0.382721 0 0.044119 -0.030114 0 3.853305 0
78
+ C C44 1 0.10992194 0.13080198 0.30091943 1 -0.014337 0 -0.070384 -0.121063 0 3.979927 0
79
+ C C45 1 0.60992704 0.36919876 0.19908242 1 -0.01423 0 -0.070349 -0.120958 0 3.97955 0
80
+ C C46 1 0.89007271 0.63079992 0.19908293 1 -0.014284 0 -0.070356 -0.120894 0 3.979617 0
81
+ C C47 1 0.39007937 0.86919834 0.30091747 1 -0.014358 0 -0.070347 -0.120926 0 3.97996 0
82
+ C C48 1 0.89006686 0.86920045 0.69908027 1 -0.014321 0 -0.070324 -0.120999 0 3.979852 0
83
+ C C49 1 0.39007537 0.63080070 0.80091728 1 -0.014357 0 -0.070353 -0.120944 0 3.97969 0
84
+ C C50 1 0.10992599 0.36919955 0.80091549 1 -0.014254 0 -0.070338 -0.120986 0 3.979884 0
85
+ C C51 1 0.60992551 0.13080113 0.69908288 1 -0.014252 0 -0.070345 -0.120935 0 3.979765 0
86
+ C C52 1 0.16254334 0.22638014 0.27981147 1 0.03287 0 -0.005859 -0.005072 0 3.95661 0
87
+ C C53 1 0.66254998 0.27362130 0.22018978 1 0.032735 0 -0.005945 -0.005287 0 3.956637 0
88
+ C C54 1 0.83744859 0.72637526 0.22019119 1 0.032994 0 -0.005868 -0.005199 0 3.956617 0
89
+ C C55 1 0.33745792 0.77362083 0.27980981 1 0.032827 0 -0.005857 -0.005153 0 3.956742 0
90
+ C C56 1 0.83744670 0.77362229 0.72018823 1 0.032728 0 -0.005914 -0.005127 0 3.956449 0
91
+ C C57 1 0.33745615 0.72637817 0.77980992 1 0.032813 0 -0.005909 -0.005223 0 3.956668 0
92
+ C C58 1 0.16254887 0.27362125 0.77981044 1 0.032803 0 -0.005937 -0.005217 0 3.956558 0
93
+ C C59 1 0.66255068 0.22637716 0.72019053 1 0.032777 0 -0.005887 -0.005173 0 3.956588 0
94
+ C C60 1 0.18116121 0.24998554 0.19266859 1 -0.009776 0 -0.070491 -0.110805 0 3.966027 0
95
+ C C61 1 0.68116566 0.25001662 0.30733460 1 -0.009659 0 -0.070552 -0.110888 0 3.966243 0
96
+ C C62 1 0.81883067 0.74998179 0.30733543 1 -0.009578 0 -0.070547 -0.110811 0 3.966215 0
97
+ C C63 1 0.31883983 0.75001431 0.19266684 1 -0.009631 0 -0.070512 -0.110783 0 3.965968 0
98
+ C C64 1 0.81883254 0.75001541 0.80733304 1 -0.009672 0 -0.070561 -0.110903 0 3.965927 0
99
+ C C65 1 0.31883799 0.74998507 0.69266510 1 -0.009648 0 -0.070519 -0.110825 0 3.966134 0
100
+ C C66 1 0.18116680 0.25001472 0.69266491 1 -0.010124 0 -0.070493 -0.110755 0 3.965843 0
101
+ C C67 1 0.68116877 0.24998368 0.80733543 1 -0.010155 0 -0.070509 -0.110766 0 3.96605 0
102
+ C C68 1 0.14700057 0.18108763 0.12954094 1 0.351359 0 0.047437 -0.034929 0 3.817002 0
103
+ C C69 1 0.64700376 0.31891530 0.37046094 1 0.351196 0 0.047453 -0.034814 0 3.817146 0
104
+ C C70 1 0.85299396 0.68108708 0.37046286 1 0.351148 0 0.047435 -0.034968 0 3.817352 0
105
+ C C71 1 0.35300278 0.81891417 0.12953815 1 0.351365 0 0.047423 -0.034968 0 3.817162 0
106
+ C C72 1 0.85299195 0.81891479 0.87046069 1 0.351114 0 0.047475 -0.034868 0 3.817018 0
107
+ C C73 1 0.35299617 0.68108639 0.62953812 1 0.351326 0 0.047455 -0.0349 0 3.817214 0
108
+ C C74 1 0.14699980 0.31891682 0.62953748 1 0.351253 0 0.04744 -0.034975 0 3.817137 0
109
+ C C75 1 0.64700706 0.18108604 0.87046220 1 0.35118 0 0.047368 -0.03512 0 3.817191 0
110
+ C C76 1 0.19457373 0.30351831 0.34776099 1 1.595051 0 0.196526 0.54729 0 4.275375 0
111
+ C C77 1 0.69457668 0.19648383 0.15224092 1 1.595132 0 0.196571 0.547459 0 4.275321 0
112
+ C C78 1 0.80541801 0.80351539 0.15224319 1 1.594871 0 0.196471 0.54727 0 4.275443 0
113
+ C C79 1 0.30542770 0.69647999 0.34775779 1 1.595033 0 0.196447 0.547167 0 4.27555 0
114
+ C C80 1 0.80542250 0.69648337 0.65223999 1 1.595163 0 0.196542 0.547398 0 4.275222 0
115
+ C C81 1 0.30543068 0.80351564 0.84775878 1 1.595138 0 0.196499 0.547218 0 4.275462 0
116
+ C C82 1 0.19458069 0.19648260 0.84775780 1 1.595107 0 0.196476 0.547289 0 4.275418 0
117
+ C C83 1 0.69458089 0.30351652 0.65224063 1 1.595122 0 0.196454 0.547212 0 4.275498 0
118
+ N N84 1 0.09343404 0.08921659 0.15232161 1 -0.651922 0 -0.105931 0.332114 0 3.957301 0
119
+ N N85 1 0.59343570 0.41078712 0.34767831 1 -0.651924 0 -0.105881 0.332216 0 3.957177 0
120
+ N N86 1 0.90656196 0.58921442 0.34767998 1 -0.651873 0 -0.105926 0.332234 0 3.957126 0
121
+ N N87 1 0.40656565 0.91078235 0.15231913 1 -0.651984 0 -0.105957 0.332084 0 3.957378 0
122
+ N N88 1 0.90655724 0.91078731 0.84767874 1 -0.65127 0 -0.105934 0.33225 0 3.957109 0
123
+ N N89 1 0.40656423 0.58921382 0.65232011 1 -0.651876 0 -0.105924 0.332234 0 3.957122 0
124
+ N N90 1 0.09343551 0.41078579 0.65232036 1 -0.651956 0 -0.105953 0.332173 0 3.957333 0
125
+ N N91 1 0.59344047 0.08921342 0.84767864 1 -0.651843 0 -0.105892 0.33232 0 3.957068 0
126
+ O O92 1 0.05584422 0.02450870 0.09174547 1 -0.652298 0 -0.210374 -0.517108 0 2.092747 0
127
+ O O93 1 0.55584711 0.47549209 0.40825506 1 -0.65236 0 -0.210355 -0.517131 0 2.092827 0
128
+ O O94 1 0.94415194 0.52450823 0.40825784 1 -0.652391 0 -0.210362 -0.517127 0 2.092672 0
129
+ O O95 1 0.44415408 0.97548998 0.09174387 1 -0.652327 0 -0.210353 -0.517074 0 2.092755 0
130
+ O O96 1 0.94414582 0.97549594 0.90825487 1 -0.65276 0 -0.210312 -0.517117 0 2.092704 0
131
+ O O97 1 0.44415283 0.52450664 0.59174271 1 -0.652394 0 -0.210364 -0.517143 0 2.09271 0
132
+ O O98 1 0.05584799 0.47549346 0.59174572 1 -0.652307 0 -0.210327 -0.51709 0 2.092806 0
133
+ O O99 1 0.55585204 0.02450801 0.90825647 1 -0.652334 0 -0.210314 -0.517094 0 2.092716 0
134
+ O O100 1 0.22276409 0.39097009 0.31827860 1 -1.161942 0 -0.30835 -0.56084 0 2.236015 0
135
+ O O101 1 0.72276363 0.10903350 0.18172398 1 -1.161923 0 -0.308368 -0.560916 0 2.236042 0
136
+ O O102 1 0.77722742 0.89096584 0.18172586 1 -1.16186 0 -0.308373 -0.56088 0 2.236032 0
137
+ O O103 1 0.27723603 0.60903030 0.31827445 1 -1.161966 0 -0.308313 -0.560794 0 2.236083 0
138
+ O O104 1 0.77723708 0.60903085 0.68172239 1 -1.161958 0 -0.308339 -0.560881 0 2.235992 0
139
+ O O105 1 0.27724373 0.89096744 0.81827701 1 -1.161917 0 -0.308363 -0.560806 0 2.23597 0
140
+ O O106 1 0.22276881 0.10903214 0.81827448 1 -1.161909 0 -0.308299 -0.560813 0 2.236037 0
141
+ O O107 1 0.72277133 0.39096769 0.68172525 1 -1.161872 0 -0.308333 -0.560813 0 2.236035 0
142
+ O O108 1 0.19151828 0.27977830 0.42598520 1 -1.18585 0 -0.327473 -0.56991 0 2.109483 0
143
+ O O109 1 0.69152468 0.22022237 0.07401671 1 -1.185894 0 -0.327486 -0.569966 0 2.109421 0
144
+ O O110 1 0.80847104 0.77977725 0.07401827 1 -1.185808 0 -0.327428 -0.569881 0 2.109458 0
145
+ O O111 1 0.30848088 0.72022108 0.42598207 1 -1.185719 0 -0.327457 -0.56986 0 2.109458 0
146
+ O O112 1 0.80847671 0.72022191 0.57401579 1 -1.185924 0 -0.327476 -0.56996 0 2.109436 0
147
+ O O113 1 0.30848639 0.77977636 0.92598299 1 -1.185893 0 -0.327443 -0.569864 0 2.10952 0
148
+ O O114 1 0.19152642 0.22022369 0.92598208 1 -1.185804 0 -0.327459 -0.569908 0 2.109435 0
149
+ O O115 1 0.69152772 0.27977617 0.57401699 1 -1.18586 0 -0.327451 -0.569891 0 2.109489 0
qmof_database/relaxed_structures/qmof-987c95e.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH12(C7N5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.23012783
5
+ _cell_length_b 7.52828890
6
+ _cell_length_c 13.80758733
7
+ _cell_angle_alpha 90.00072690
8
+ _cell_angle_beta 90.00086955
9
+ _cell_angle_gamma 99.93277185
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH12(C7N5)2
12
+ _chemical_formula_sum 'Co2 H24 C28 N20'
13
+ _cell_volume 740.28858795
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Co Co0 1 0.99999806 0.50000232 0.50000004 1 0.762928 1.188587 2.694043 0.996 0.762081 1.0582 3.124578 0.935 0.814649 1.063641 3.058367 0.951 0.749958 0.733221 1.040734 3.164637 0.911
45
+ Co Co1 1 0.50000462 0.49999547 0.00000035 1 0.762926 -1.188575 2.694181 -0.996 0.762122 -1.058193 3.124703 -0.935 0.814653 -1.063632 3.058521 -0.951 0.749995 0.733258 -1.040721 3.164773 -0.911
46
+ H H2 1 0.99325524 0.87061486 0.44196300 1 0.094177 -7.1e-05 0.949482 0.0 0.102602 -5.9e-05 1.011366 0.0 0.10426 -5.6e-05 1.00978 0.0 0.118149 0.101348 -4.4e-05 1.012796 0.0
47
+ H H3 1 0.50672428 0.12937357 0.94196444 1 0.094187 7.2e-05 0.949472 0.0 0.102611 5.9e-05 1.011334 0.0 0.104271 5.6e-05 1.009745 0.0 0.118164 0.101351 4.4e-05 1.012772 0.0
48
+ H H4 1 0.00673629 0.12938715 0.55803718 1 0.094279 -7.2e-05 0.949435 0.0 0.102677 -5.9e-05 1.011337 0.0 0.104335 -5.6e-05 1.00975 0.0 0.118181 0.101424 -4.4e-05 1.012762 0.0
49
+ H H5 1 0.49328555 0.87062284 0.05803429 1 0.094201 7e-05 0.949459 0.0 0.102562 5.9e-05 1.011375 0.0 0.104221 5.6e-05 1.009788 0.0 0.118152 0.101307 4.4e-05 1.012807 0.0
50
+ H H6 1 0.07174993 0.40446558 0.29937996 1 0.084746 -5e-05 0.983917 0.0 0.088479 -6.8e-05 1.056532 0.0 0.090389 -5.8e-05 1.054945 0.0 0.113386 0.087043 -6.1e-05 1.057918 0.0
51
+ H H7 1 0.42824470 0.59552018 0.79938119 1 0.084784 5e-05 0.983957 0.0 0.088561 6.8e-05 1.056491 0.0 0.090478 5.8e-05 1.054905 0.0 0.113386 0.08712 6.1e-05 1.057885 0.0
52
+ H H8 1 0.92823945 0.59553240 0.70062239 1 0.084741 -4.9e-05 0.983811 0.0 0.088482 -6.8e-05 1.056425 0.0 0.090397 -5.8e-05 1.05484 0.0 0.113365 0.087043 -6.1e-05 1.057813 0.0
53
+ H H9 1 0.57175485 0.40448039 0.20062261 1 0.084816 4.9e-05 0.983922 0.0 0.088599 6.8e-05 1.056464 0.0 0.090513 5.8e-05 1.054876 0.0 0.113404 0.087161 6.1e-05 1.057857 0.0
54
+ H H10 1 0.08140023 0.55885472 0.13876815 1 0.091879 -7.9e-05 0.976817 0.0 0.101003 5e-05 1.038904 0.0 0.101515 4.1e-05 1.040574 0.0 0.101694 0.100575 6.3e-05 1.037933 0.0
55
+ H H11 1 0.41860687 0.44113195 0.63876454 1 0.092017 8e-05 0.976747 0.0 0.101085 -5e-05 1.038893 0.0 0.101609 -4.1e-05 1.040548 0.0 0.101709 0.100651 -6.3e-05 1.037928 0.0
56
+ H H12 1 0.91859897 0.44115127 0.86123709 1 0.091974 -8.2e-05 0.976789 0.0 0.101067 5e-05 1.038901 0.0 0.101589 4.1e-05 1.040562 0.0 0.101692 0.100635 6.3e-05 1.037931 0.0
57
+ H H13 1 0.58138793 0.55887272 0.36123637 1 0.092032 7.9e-05 0.976749 0.0 0.101143 -5e-05 1.038828 0.0 0.101667 -4.1e-05 1.040482 0.0 0.101745 0.100713 -6.3e-05 1.037864 0.0
58
+ H H14 1 0.02976713 0.87820464 0.12982187 1 0.104558 1.5e-05 0.95769 0.0 0.112396 -0.000102 1.023872 0.0 0.114898 -7.1e-05 1.02247 0.0 0.103052 0.110455 -0.000133 1.025181 0.0
59
+ H H15 1 0.47024583 0.12177767 0.62981849 1 0.104517 -1.3e-05 0.957628 0.0 0.112359 0.000102 1.023802 0.0 0.114851 7.2e-05 1.022432 0.0 0.102999 0.110401 0.000133 1.025122 0.0
60
+ H H16 1 0.97023847 0.12179857 0.87018049 1 0.104558 1.4e-05 0.957694 0.0 0.112382 -0.000102 1.023898 0.0 0.114887 -7.2e-05 1.022488 0.0 0.103032 0.11043 -0.000133 1.025219 0.0
61
+ H H17 1 0.52975450 0.87822695 0.37017952 1 0.10452 -1.4e-05 0.957677 0.0 0.112354 0.000102 1.023861 0.0 0.114845 7.2e-05 1.022493 0.0 0.103004 0.110397 0.000133 1.02518 0.0
62
+ H H18 1 0.92417837 0.12692826 0.34518417 1 0.310006 -0.000117 0.941285 0.0 0.296598 -5e-06 1.004011 0.0 0.301981 -5.9e-05 1.000728 0.0 0.28887 0.292731 5.3e-05 1.006346 0.0
63
+ H H19 1 0.57581826 0.87305466 0.84518520 1 0.310177 0.000116 0.941059 0.0 0.296736 5e-06 1.003856 0.0 0.302119 5.9e-05 1.000568 0.0 0.28889 0.292867 -5.3e-05 1.006192 0.0
64
+ H H20 1 0.07581731 0.87307371 0.65481745 1 0.310025 -0.000117 0.941281 0.0 0.296615 -5e-06 1.004008 0.0 0.301997 -5.9e-05 1.000724 0.0 0.288909 0.292749 5.3e-05 1.006339 0.0
65
+ H H21 1 0.42419019 0.12694177 0.15480991 1 0.310183 0.000117 0.941016 0.0 0.296746 5e-06 1.003808 0.0 0.302129 5.9e-05 1.000521 0.0 0.288924 0.292876 -5.3e-05 1.006145 0.0
66
+ H H22 1 0.93652940 0.12321773 0.22212216 1 0.296771 -2.9e-05 0.938497 0.0 0.282379 -7.3e-05 1.004507 0.0 0.287398 -5.3e-05 1.001875 0.0 0.290624 0.278818 -9e-05 1.006304 0.0
67
+ H H23 1 0.56347287 0.87676853 0.72212311 1 0.296814 2.8e-05 0.938433 0.0 0.282453 7.3e-05 1.004412 0.0 0.287472 5.4e-05 1.001777 0.0 0.290623 0.278891 9e-05 1.006206 0.0
68
+ H H24 1 0.06347559 0.87678954 0.77787584 1 0.296795 -3e-05 0.938445 0.0 0.282373 -7.3e-05 1.004495 0.0 0.287393 -5.3e-05 1.001862 0.0 0.29063 0.278811 -9e-05 1.006285 0.0
69
+ H H25 1 0.43652643 0.12323069 0.27787345 1 0.296873 2.9e-05 0.938361 0.0 0.282512 7.3e-05 1.00434 0.0 0.287532 5.3e-05 1.001705 0.0 0.290677 0.278951 9e-05 1.006135 0.0
70
+ C C26 1 0.31979091 0.30180030 0.45138257 1 0.485959 -0.011169 3.949048 -0.014 0.455228 -0.003518 4.233816 -0.004 0.484457 -0.002991 4.23984 -0.003 0.314849 0.435381 -0.003589 4.229654 -0.004
71
+ C C27 1 0.18021216 0.69820842 0.95137594 1 0.485921 0.01118 3.949017 0.014 0.455154 0.00352 4.233795 0.004 0.484388 0.002993 4.239817 0.003 0.314845 0.4353 0.003591 4.229636 0.004
72
+ C C28 1 0.68019208 0.69820045 0.54861761 1 0.485634 -0.011183 3.949307 -0.014 0.454905 -0.003523 4.234044 -0.004 0.484134 -0.002994 4.240068 -0.003 0.314765 0.435059 -0.003593 4.22989 -0.004
73
+ C C29 1 0.81979645 0.30179611 0.04862062 1 0.485907 0.01118 3.949051 0.014 0.455196 0.003521 4.233784 0.004 0.484428 0.002992 4.239808 0.003 0.314857 0.435348 0.003591 4.229618 0.004
74
+ C C30 1 0.62183609 0.24426069 0.43622023 1 0.482762 0.016753 3.960268 0.022 0.448094 0.015625 4.255948 0.022 0.472559 0.013622 4.265009 0.019 0.304291 0.431728 0.017754 4.249313 0.024
75
+ C C31 1 0.87816877 0.75573812 0.93622150 1 0.482513 -0.016751 3.960279 -0.022 0.447816 -0.015631 4.255958 -0.022 0.472284 -0.013625 4.265015 -0.019 0.304218 0.431455 -0.017756 4.2493 -0.024
76
+ C C32 1 0.37815381 0.75573998 0.56377415 1 0.482793 0.016748 3.959914 0.022 0.448098 0.015627 4.255609 0.022 0.472559 0.013623 4.264665 0.019 0.304336 0.431743 0.017752 4.248962 0.024
77
+ C C33 1 0.12183881 0.24426102 0.06377940 1 0.482803 -0.016752 3.959906 -0.022 0.448121 -0.01563 4.255619 -0.022 0.472586 -0.013625 4.264685 -0.019 0.304386 0.43176 -0.017757 4.248973 -0.024
78
+ C C34 1 0.00638467 0.90142860 0.28570426 1 0.272083 0.001435 3.864872 0.002 0.27101 0.000163 4.112652 0.0 0.277315 0.000247 4.133176 0.0 0.100011 0.266432 0.00013 4.09903 0.0
79
+ C C35 1 0.49361383 0.09856486 0.78570164 1 0.272217 -0.001437 3.865005 -0.002 0.271237 -0.000163 4.112643 0.0 0.277544 -0.000246 4.133158 0.0 0.100136 0.26666 -0.000131 4.099011 0.0
80
+ C C36 1 0.99361652 0.09857331 0.71429809 1 0.272066 0.001438 3.865105 0.002 0.271142 0.000164 4.112653 0.0 0.277448 0.000246 4.133171 0.0 0.100095 0.266561 0.00013 4.099028 0.0
81
+ C C37 1 0.50638987 0.90143567 0.21429782 1 0.272212 -0.001439 3.865022 -0.002 0.271199 -0.000163 4.112673 0.0 0.277506 -0.000246 4.133194 0.0 0.100146 0.26662 -0.00013 4.099048 0.0
82
+ C C38 1 0.00918050 0.80542778 0.37297188 1 -0.006877 -0.005568 3.632386 -0.007 -0.039449 -0.002121 3.890402 -0.003 -0.034469 -0.001584 3.907984 -0.002 0.030999 -0.043278 -0.002587 3.879353 -0.003
83
+ C C39 1 0.49080544 0.19456007 0.87297211 1 -0.007093 0.005571 3.632292 0.007 -0.039637 0.002124 3.890295 0.003 -0.034658 0.001585 3.907868 0.002 0.030896 -0.043477 0.002587 3.879273 0.003
84
+ C C40 1 0.99082044 0.19457278 0.62703047 1 -0.007079 -0.005573 3.632471 -0.007 -0.039646 -0.002125 3.890445 -0.003 -0.034667 -0.001585 3.908025 -0.002 0.030955 -0.043475 -0.002586 3.879389 -0.003
85
+ C C41 1 0.50920189 0.80543772 0.12702806 1 -0.007183 0.005577 3.632451 0.007 -0.039629 0.002124 3.890409 0.003 -0.03465 0.001585 3.907985 0.002 0.030907 -0.043464 0.002586 3.879379 0.003
86
+ C C42 1 0.05277913 0.54385131 0.29323450 1 0.069546 -0.004766 3.693111 -0.006 0.033331 -0.001841 3.962785 -0.002 0.0408 -0.001515 3.980224 -0.002 0.020855 0.02809 -0.00208 3.951471 -0.003
87
+ C C43 1 0.44722169 0.45613151 0.79323558 1 0.069681 0.004771 3.69303 0.006 0.033494 0.001844 3.962628 0.002 0.040961 0.001516 3.980063 0.002 0.020959 0.028254 0.00208 3.951309 0.003
88
+ C C44 1 0.94721577 0.45614661 0.70676495 1 0.06969 -0.004777 3.692825 -0.006 0.033485 -0.001843 3.962497 -0.002 0.040949 -0.001515 3.979939 -0.002 0.020919 0.028246 -0.002079 3.951167 -0.003
89
+ C C45 1 0.55278589 0.54386762 0.20676677 1 0.069606 0.00478 3.693046 0.006 0.033402 0.001842 3.962688 0.002 0.04087 0.001516 3.980125 0.002 0.020929 0.028163 0.002079 3.951374 0.003
90
+ C C46 1 0.05642799 0.63135055 0.20428085 1 -0.089243 0.002003 3.787627 0.002 -0.102122 0.000365 4.043725 0.0 -0.106419 0.000439 4.06638 0.001 -0.089035 -0.099276 0.000329 4.028631 0.0
91
+ C C47 1 0.44357742 0.36863252 0.70427546 1 -0.089573 -0.002011 3.78769 -0.002 -0.102418 -0.000366 4.043813 0.0 -0.106724 -0.000439 4.066462 -0.001 -0.089104 -0.099565 -0.000329 4.028711 0.0
92
+ C C48 1 0.94356354 0.36865146 0.79572223 1 -0.089498 0.002017 3.78761 0.002 -0.10236 0.000366 4.043724 0.0 -0.106667 0.000439 4.066376 0.001 -0.089089 -0.099511 0.000329 4.028622 0.0
93
+ C C49 1 0.55642137 0.63136401 0.29572400 1 -0.089551 -0.00201 3.787767 -0.002 -0.102429 -0.000365 4.043893 0.0 -0.106735 -0.000439 4.066541 -0.001 -0.089105 -0.099581 -0.000329 4.028799 0.0
94
+ C C50 1 0.03097353 0.80938527 0.19922621 1 -0.133439 -0.00455 3.684596 -0.005 -0.156934 -0.001742 3.935322 -0.002 -0.156802 -0.001287 3.952577 -0.001 -0.087481 -0.157224 -0.002215 3.924219 -0.002
95
+ C C51 1 0.46902533 0.19060043 0.69922406 1 -0.133288 0.00455 3.684764 0.005 -0.156812 0.001742 3.935451 0.002 -0.15668 0.001286 3.952695 0.001 -0.087456 -0.157091 0.002214 3.924351 0.002
96
+ C C52 1 0.96902491 0.19061667 0.80077614 1 -0.133405 -0.004556 3.684647 -0.005 -0.156927 -0.001742 3.935323 -0.002 -0.156793 -0.001286 3.952579 -0.001 -0.087479 -0.157206 -0.002214 3.924224 -0.002
97
+ C C53 1 0.53097509 0.80939744 0.30077612 1 -0.133282 0.004553 3.684719 0.005 -0.156784 0.001741 3.935412 0.002 -0.156653 0.001286 3.95266 0.001 -0.087465 -0.157057 0.002214 3.92431 0.002
98
+ N N54 1 0.19678676 0.38144511 0.46684485 1 -0.537711 0.003173 3.200711 0.006 -0.518318 0.000269 3.517146 0.0 -0.542274 -7.4e-05 3.51709 -0.001 -0.393568 -0.503763 0.001056 3.51699 0.001
99
+ N N55 1 0.30322191 0.61855451 0.96684664 1 -0.537704 -0.003178 3.2003 -0.006 -0.518303 -0.000268 3.516732 0.0 -0.542258 7.6e-05 3.516683 0.001 -0.39358 -0.503734 -0.001057 3.516573 -0.001
100
+ N N56 1 0.80321013 0.61854873 0.53315026 1 -0.537632 0.003181 3.200532 0.006 -0.51826 0.000271 3.517015 0.0 -0.542219 -7.4e-05 3.51696 -0.001 -0.393572 -0.503696 0.001058 3.516857 0.001
101
+ N N57 1 0.69678464 0.38143923 0.03315571 1 -0.53775 -0.003179 3.200682 -0.006 -0.518374 -0.00027 3.517136 0.0 -0.542324 7.5e-05 3.517077 0.001 -0.393628 -0.503814 -0.001057 3.51698 -0.001
102
+ N N58 1 0.44078665 0.19831238 0.43197090 1 -0.462327 0.001878 3.294592 0.003 -0.407425 0.002496 3.553256 0.003 -0.429361 0.001784 3.553034 0.002 -0.309679 -0.392 0.003218 3.552888 0.004
103
+ N N59 1 0.05921814 0.80168633 0.93196619 1 -0.462133 -0.001884 3.294987 -0.003 -0.407163 -0.002499 3.553575 -0.003 -0.429104 -0.001792 3.553358 -0.002 -0.309544 -0.391748 -0.003217 3.553242 -0.004
104
+ N N60 1 0.55921316 0.80168954 0.56802493 1 -0.462209 0.001878 3.294615 0.003 -0.407263 0.002496 3.553242 0.003 -0.429189 0.001786 3.553012 0.002 -0.30965 -0.391849 0.003215 3.552873 0.004
105
+ N N61 1 0.94079133 0.19831549 0.06803399 1 -0.462268 -0.001884 3.294541 -0.003 -0.407371 -0.002498 3.55319 -0.003 -0.429314 -0.00179 3.552973 -0.002 -0.309657 -0.391952 -0.003218 3.552841 -0.004
106
+ N N62 1 0.02686191 0.63066064 0.37628253 1 -0.22005 -0.010964 3.422503 -0.015 -0.17637 -0.005223 3.704429 -0.008 -0.203434 -0.00486 3.728974 -0.008 -0.325018 -0.158915 -0.004824 3.687785 -0.007
107
+ N N63 1 0.47312653 0.36933268 0.87628753 1 -0.219959 0.010957 3.422546 0.015 -0.17638 0.00522 3.704563 0.008 -0.203434 0.004859 3.729105 0.008 -0.325025 -0.158926 0.004823 3.687912 0.007
108
+ N N64 1 0.97312971 0.36933461 0.62371765 1 -0.219972 -0.010954 3.422359 -0.015 -0.17634 -0.005222 3.70434 -0.008 -0.203402 -0.00486 3.728886 -0.008 -0.325037 -0.158881 -0.004825 3.687681 -0.007
109
+ N N65 1 0.52687389 0.63066518 0.12371627 1 -0.219882 0.010951 3.422369 0.015 -0.176319 0.005222 3.704368 0.008 -0.203374 0.00486 3.728909 0.008 -0.325006 -0.158863 0.004824 3.687723 0.007
110
+ N N66 1 0.78791291 0.27180255 0.43594220 1 -0.567013 0.011797 2.829366 0.013 -0.547317 0.014528 3.106723 0.015 -0.5651 0.010633 3.109478 0.01 -0.358578 -0.53544 0.018668 3.104541 0.02
111
+ N N67 1 0.71208825 0.72818414 0.93594621 1 -0.566981 -0.011796 2.829347 -0.013 -0.547266 -0.014523 3.106717 -0.015 -0.565042 -0.010628 3.109473 -0.01 -0.358644 -0.535389 -0.018669 3.104525 -0.02
112
+ N N68 1 0.21208312 0.72819401 0.56405580 1 -0.567012 0.011797 2.82945 0.013 -0.547317 0.014525 3.106817 0.015 -0.56509 0.010631 3.109566 0.01 -0.35863 -0.53545 0.01867 3.104629 0.02
113
+ N N69 1 0.28791985 0.27181770 0.06405252 1 -0.567086 -0.011799 2.829247 -0.013 -0.547375 -0.014527 3.10661 -0.015 -0.565158 -0.010631 3.109376 -0.01 -0.358688 -0.535493 -0.018671 3.104419 -0.02
114
+ N N70 1 0.98430160 0.07919779 0.28567494 1 -0.657263 5.4e-05 3.125795 0.0 -0.6242 0.000106 3.3526 0.0 -0.645 9.1e-05 3.357521 0.0 -0.598374 -0.609286 0.000117 3.348904 0.0
115
+ N N71 1 0.51569467 0.92079162 0.78567509 1 -0.657546 -5.3e-05 3.125512 0.0 -0.624547 -0.000107 3.352282 0.0 -0.645371 -9.3e-05 3.357243 0.0 -0.598471 -0.609627 -0.000117 3.348584 0.0
116
+ N N72 1 0.01570062 0.92080952 0.71432524 1 -0.657259 5.9e-05 3.125924 0.0 -0.624225 0.000108 3.352706 0.0 -0.645042 9.3e-05 3.357662 0.0 -0.598437 -0.60931 0.000117 3.349001 0.0
117
+ N N73 1 0.48430877 0.07920756 0.21432219 1 -0.65761 -5.7e-05 3.12553 0.0 -0.62461 -0.000107 3.352311 0.0 -0.645429 -9.3e-05 3.35726 0.0 -0.598564 -0.609687 -0.000117 3.348615 0.0
qmof_database/relaxed_structures/qmof-9d51105.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH8C14(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.56678097
5
+ _cell_length_b 9.38536940
6
+ _cell_length_c 9.73244264
7
+ _cell_angle_alpha 90.71331104
8
+ _cell_angle_beta 112.48798487
9
+ _cell_angle_gamma 116.92303936
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH8C14(NO)3
12
+ _chemical_formula_sum 'Ag2 H16 C28 N6 O6'
13
+ _cell_volume 628.06637617
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.71021052 0.52731449 0.60197147 1 0 0.499004 0 1.43702 0 0 0.350978 0 1.889963 0 0 0.383456 0 1.84186 0 0 0.455398 0.328705 0 1.923462 0
49
+ Ag Ag1 1 0.28978450 0.47268947 0.39802802 1 0 0.498951 0 1.437054 0 0 0.350969 0 1.889975 0 0 0.383429 0 1.841901 0 0 0.455395 0.328697 0 1.923473 0
50
+ H H2 1 0.83892085 0.11145916 0.80872828 1 0 0.115819 0 0.963438 0 0 0.123278 0 1.028502 0 0 0.126811 0 1.026771 0 0 0.108012 0.119689 0 1.03194 0
51
+ H H3 1 0.16106626 0.88853977 0.19126544 1 0 0.115698 0 0.963451 0 0 0.123163 0 1.028526 0 0 0.126695 0 1.026794 0 0 0.107989 0.119563 0 1.031974 0
52
+ H H4 1 0.71486289 0.02736736 0.00333181 1 0 0.108531 0 0.937314 0 0 0.120464 0 0.994936 0 0 0.123455 0 0.992177 0 0 0.11311 0.118049 0 0.996774 0
53
+ H H5 1 0.28513525 0.97263543 0.99666666 1 0 0.108489 0 0.937342 0 0 0.120419 0 0.994972 0 0 0.12341 0 0.99221 0 0 0.113115 0.118003 0 0.996809 0
54
+ H H6 1 0.63607512 0.74854800 0.05671788 1 0 0.112584 0 0.963134 0 0 0.120167 0 1.025623 0 0 0.123434 0 1.024776 0 0 0.107377 0.118742 0 1.024272 0
55
+ H H7 1 0.36393502 0.25146480 0.94329187 1 0 0.112587 0 0.963086 0 0 0.120181 0 1.025573 0 0 0.123443 0 1.024733 0 0 0.107378 0.118768 0 1.024213 0
56
+ H H8 1 0.65557805 0.55402863 0.89126347 1 0 0.079597 0 0.956845 0 0 0.088154 0 1.021334 0 0 0.089966 0 1.020406 0 0 0.113846 0.08677 0 1.022496 0
57
+ H H9 1 0.34442700 0.44598409 0.10874766 1 0 0.079687 0 0.956742 0 0 0.088257 0 1.02122 0 0 0.09006 0 1.020304 0 0 0.113901 0.08687 0 1.02238 0
58
+ H H10 1 0.75503348 0.15024295 0.23056677 1 0 0.125492 0 0.948403 0 0 0.134376 0 1.008383 0 0 0.137676 0 1.007304 0 0 0.113118 0.131978 0 1.009365 0
59
+ H H11 1 0.24495149 0.84974993 0.76943339 1 0 0.125463 0 0.948461 0 0 0.134391 0 1.008412 0 0 0.137689 0 1.007334 0 0 0.113109 0.131994 0 1.00939 0
60
+ H H12 1 0.88731232 0.36856052 0.09115483 1 0 0.112564 0 0.943819 0 0 0.120347 0 1.005739 0 0 0.12377 0 1.002522 0 0 0.110697 0.118032 0 1.007822 0
61
+ H H13 1 0.11267996 0.63142519 0.90884156 1 0 0.112542 0 0.943932 0 0 0.120322 0 1.005862 0 0 0.123748 0 1.002647 0 0 0.110691 0.118005 0 1.007948 0
62
+ H H14 1 0.93017045 0.64459961 0.16510172 1 0 0.105991 0 0.963043 0 0 0.11828 0 1.020335 0 0 0.121027 0 1.019756 0 0 0.108504 0.116003 0 1.021593 0
63
+ H H15 1 0.06984989 0.35539997 0.83490108 1 0 0.106034 0 0.963041 0 0 0.118307 0 1.020355 0 0 0.121082 0 1.01974 0 0 0.108532 0.11603 0 1.021615 0
64
+ H H16 1 0.83955784 0.69495102 0.36871350 1 0 0.080229 0 0.970975 0 0 0.088513 0 1.039164 0 0 0.090766 0 1.036959 0 0 0.112505 0.086739 0 1.040898 0
65
+ H H17 1 0.16045561 0.30505205 0.63128600 1 0 0.080236 0 0.970842 0 0 0.088498 0 1.039054 0 0 0.090751 0 1.036846 0 0 0.112512 0.086727 0 1.040787 0
66
+ C C18 1 0.89552082 0.92461550 0.64224724 1 0 -0.089997 0 3.734522 0 0 -0.090672 0 3.986463 0 0 -0.094408 0 4.013152 0 0 -0.006509 -0.088405 0 3.966361 0
67
+ C C19 1 0.10448949 0.07537303 0.35775933 1 0 -0.089816 0 3.734745 0 0 -0.090494 0 3.986684 0 0 -0.094225 0 4.01337 0 0 -0.006449 -0.088228 0 3.966582 0
68
+ C C20 1 0.96399610 0.97434383 0.55111819 1 0 0.006756 0 3.974863 0 0 0.008874 0 4.221077 0 0 0.009413 0 4.246316 0 0 -0.01194 0.008528 0 4.203906 0
69
+ C C21 1 0.03601931 0.02561572 0.44889091 1 0 0.006621 0 3.975146 0 0 0.008724 0 4.221392 0 0 0.009262 0 4.246634 0 0 -0.011983 0.008379 0 4.204217 0
70
+ C C22 1 0.82028641 0.87837482 0.75087470 1 0 0.249664 0 3.877043 0 0 0.247458 0 4.1066 0 0 0.256414 0 4.126471 0 0 0.120661 0.242631 0 4.089999 0
71
+ C C23 1 0.17971400 0.12162078 0.24912859 1 0 0.249527 0 3.877142 0 0 0.247353 0 4.106704 0 0 0.256309 0 4.12657 0 0 0.120703 0.242523 0 4.090107 0
72
+ C C24 1 0.80394039 0.99085170 0.83362746 1 0 -0.137724 0 3.673838 0 0 -0.156273 0 3.918398 0 0 -0.162705 0 3.938505 0 0 -0.072308 -0.151805 0 3.903491 0
73
+ C C25 1 0.19605636 0.00914863 0.16636847 1 0 -0.137624 0 3.673827 0 0 -0.156174 0 3.918363 0 0 -0.162604 0 3.93847 0 0 -0.072325 -0.151696 0 3.903457 0
74
+ C C26 1 0.73536305 0.94382881 0.94296662 1 0 0.013881 0 3.697652 0 0 -0.007506 0 3.950805 0 0 -0.00384 0 3.968075 0 0 -0.060821 -0.008261 0 3.935293 0
75
+ C C27 1 0.26462671 0.05617258 0.05702595 1 0 0.013988 0 3.697694 0 0 -0.007396 0 3.950847 0 0 -0.003727 0 3.968113 0 0 -0.060803 -0.008149 0 3.935331 0
76
+ C C28 1 0.68758757 0.78716345 0.97003406 1 0 -0.115422 0 3.718149 0 0 -0.128048 0 3.970737 0 0 -0.13453 0 3.992488 0 0 -0.082287 -0.122809 0 3.95384 0
77
+ C C29 1 0.31241676 0.21284801 0.02997374 1 0 -0.115432 0 3.718057 0 0 -0.128053 0 3.970628 0 0 -0.134532 0 3.992379 0 0 -0.082258 -0.122827 0 3.953731 0
78
+ C C30 1 0.70057529 0.68027801 0.88028075 1 0 0.125894 0 3.711079 0 0 0.094286 0 3.960017 0 0 0.100769 0 3.979519 0 0 0.041337 0.089352 0 3.948965 0
79
+ C C31 1 0.29942709 0.31973224 0.11973050 1 0 0.125764 0 3.710853 0 0 0.094164 0 3.959844 0 0 0.10065 0 3.979351 0 0 0.041277 0.089233 0 3.948791 0
80
+ C C32 1 0.55309991 0.06614217 0.47949125 1 0 0.015515 0 3.977574 0 0 0.01453 0 4.225117 0 0 0.01434 0 4.2534 0 0 -0.014374 0.014243 0 4.206917 0
81
+ C C33 1 0.44689148 0.93386654 0.52050499 1 0 0.015681 0 3.977224 0 0 0.014723 0 4.224738 0 0 0.014536 0 4.253023 0 0 -0.014221 0.014433 0 4.206537 0
82
+ C C34 1 0.64613095 0.18771153 0.44053486 1 0 -0.092638 0 3.740144 0 0 -0.091697 0 3.992105 0 0 -0.096488 0 4.019965 0 0 -0.009399 -0.088822 0 3.974022 0
83
+ C C35 1 0.35385294 0.81228615 0.55946189 1 0 -0.092684 0 3.740028 0 0 -0.091744 0 3.992001 0 0 -0.096538 0 4.019865 0 0 -0.009398 -0.088866 0 3.973915 0
84
+ C C36 1 0.73233384 0.31145920 0.37094773 1 0 0.257918 0 3.876266 0 0 0.252885 0 4.105689 0 0 0.262694 0 4.125684 0 0 0.119509 0.246128 0 4.0924 0
85
+ C C37 1 0.26766046 0.68854351 0.62904842 1 0 0.257991 0 3.876245 0 0 0.252947 0 4.105705 0 0 0.262761 0 4.125685 0 0 0.119476 0.246189 0 4.092416 0
86
+ C C38 1 0.78014761 0.27393774 0.25755485 1 0 -0.140135 0 3.654932 0 0 -0.156927 0 3.900519 0 0 -0.16385 0 3.919306 0 0 -0.07105 -0.153197 0 3.889437 0
87
+ C C39 1 0.21984317 0.72605647 0.74244726 1 0 -0.140325 0 3.655 0 0 -0.157189 0 3.900631 0 0 -0.164109 0 3.919415 0 0 -0.071142 -0.153456 0 3.889547 0
88
+ C C40 1 0.85238920 0.39400465 0.18189851 1 0 -0.003559 0 3.720721 0 0 -0.022341 0 3.97737 0 0 -0.01812 0 3.992334 0 0 -0.068967 -0.025303 0 3.968023 0
89
+ C C41 1 0.14760506 0.60598232 0.81810061 1 0 -0.003374 0 3.721152 0 0 -0.022136 0 3.97773 0 0 -0.017927 0 3.992712 0 0 -0.06892 -0.0251 0 3.968381 0
90
+ C C42 1 0.87349289 0.54741403 0.22118584 1 0 -0.103012 0 3.69621 0 0 -0.116659 0 3.945214 0 0 -0.122688 0 3.96555 0 0 -0.080612 -0.112935 0 3.932202 0
91
+ C C43 1 0.12651444 0.45258044 0.77881258 1 0 -0.103164 0 3.696555 0 0 -0.116796 0 3.945511 0 0 -0.122854 0 3.965852 0 0 -0.080629 -0.113071 0 3.932501 0
92
+ C C44 1 0.82597436 0.57708984 0.33612827 1 0 0.126889 0 3.700824 0 0 0.094823 0 3.949778 0 0 0.101587 0 3.969433 0 0 0.044226 0.090335 0 3.936434 0
93
+ C C45 1 0.17404038 0.42291326 0.66387268 1 0 0.127098 0 3.700608 0 0 0.095066 0 3.94957 0 0 0.10183 0 3.969228 0 0 0.044348 0.090575 0 3.936233 0
94
+ N N46 1 0.76271992 0.72213086 0.77165126 1 0 -0.335694 0 3.255544 0 0 -0.251627 0 3.524655 0 0 -0.271137 0 3.539053 0 0 -0.335263 -0.239806 0 3.515743 0
95
+ N N47 1 0.23727622 0.27786834 0.22835576 1 0 -0.33558 0 3.255524 0 0 -0.251597 0 3.524719 0 0 -0.271106 0 3.539113 0 0 -0.335298 -0.239776 0 3.515804 0
96
+ N N48 1 0.75794628 0.46283988 0.41157766 1 0 -0.333802 0 3.282285 0 0 -0.248002 0 3.553095 0 0 -0.268479 0 3.569114 0 0 -0.336187 -0.233806 0 3.541753 0
97
+ N N49 1 0.24205580 0.53716540 0.58842009 1 0 -0.333947 0 3.282304 0 0 -0.248164 0 3.553151 0 0 -0.268639 0 3.569162 0 0 -0.336286 -0.233969 0 3.541813 0
98
+ N N50 1 0.58007124 0.26075507 0.78374271 1 0 0.687919 0 4.158014 0 0 0.733091 0 4.430711 0 0 0.762396 0 4.435651 0 0 0.089364 0.713286 0 4.426447 0
99
+ N N51 1 0.41992942 0.73924772 0.21625044 1 0 0.687821 0 4.158281 0 0 0.733057 0 4.430949 0 0 0.762367 0 4.435878 0 0 0.089351 0.713252 0 4.426676 0
100
+ O O52 1 0.76134037 0.33381188 0.81866716 1 0 -0.501271 0 1.767094 0 0 -0.489003 0 1.99045 0 0 -0.506413 0 1.983964 0 0 -0.207053 -0.47595 0 1.993748 0
101
+ O O53 1 0.23866019 0.66618850 0.18132800 1 0 -0.501229 0 1.767112 0 0 -0.488988 0 1.990475 0 0 -0.506396 0 1.983984 0 0 -0.207069 -0.475934 0 1.993768 0
102
+ O O54 1 0.47359707 0.31083964 0.69085282 1 0 -0.510382 0 1.815174 0 0 -0.49705 0 2.063117 0 0 -0.515892 0 2.054294 0 0 -0.211511 -0.48358 0 2.068808 0
103
+ O O55 1 0.52640587 0.68915829 0.30913387 1 0 -0.510325 0 1.815205 0 0 -0.497038 0 2.063164 0 0 -0.515877 0 2.054335 0 0 -0.21149 -0.483572 0 2.068863 0
104
+ O O56 1 0.50647679 0.14272920 0.84073824 1 0 -0.460654 0 1.748654 0 0 -0.454732 0 1.956438 0 0 -0.469446 0 1.952102 0 0 -0.189448 -0.444559 0 1.959182 0
105
+ O O57 1 0.49352087 0.85727720 0.15925804 1 0 -0.460634 0 1.748788 0 0 -0.454739 0 1.956601 0 0 -0.469468 0 1.952277 0 0 -0.189441 -0.44457 0 1.959345 0
qmof_database/relaxed_structures/qmof-a01cb8a.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_UH14C16(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.66624556
5
+ _cell_length_b 10.16868771
6
+ _cell_length_c 10.77972566
7
+ _cell_angle_alpha 64.54889333
8
+ _cell_angle_beta 69.96859769
9
+ _cell_angle_gamma 74.76646661
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural UH14C16(NO4)2
12
+ _chemical_formula_sum 'U2 H28 C32 N4 O16'
13
+ _cell_volume 890.48710039
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
+ U U0 1 0.54326533 0.09910304 0.67958976 1 0 2.500416 0 4.156981 0 0 2.562313 0 4.813829 0 0 2.671782 0 4.775343 0 0 2.191564 2.484699 0 4.842436 0
49
+ U U1 1 0.45673642 0.90089806 0.32040806 1 0 2.500454 0 4.156903 0 0 2.562337 0 4.81374 0 0 2.671809 0 4.77526 0 0 2.191527 2.484756 0 4.842307 0
50
+ H H2 1 0.75159416 0.91034147 0.87171088 1 0 0.420801 0 0.887919 0 0 0.392205 0 0.948646 0 0 0.405478 0 0.929753 0 0 0.302224 0.382632 0 0.962225 0
51
+ H H3 1 0.24840319 0.08965960 0.12828922 1 0 0.420727 0 0.888024 0 0 0.392167 0 0.948682 0 0 0.405438 0 0.929796 0 0 0.30221 0.382602 0 0.962251 0
52
+ H H4 1 0.58623780 0.87346966 0.97003338 1 0 0.447926 0 0.846967 0 0 0.424819 0 0.898565 0 0 0.437413 0 0.880386 0 0 0.309185 0.415994 0 0.911274 0
53
+ H H5 1 0.41376082 0.12653032 0.02996678 1 0 0.447945 0 0.846938 0 0 0.424841 0 0.89853 0 0 0.437435 0 0.88035 0 0 0.309196 0.416019 0 0.911235 0
54
+ H H6 1 0.35316021 0.45744180 0.44386013 1 0 0.121446 0 0.951386 0 0 0.130459 0 1.011733 0 0 0.134103 0 1.009196 0 0 0.116092 0.127852 0 1.013377 0
55
+ H H7 1 0.64683950 0.54255818 0.55613969 1 0 0.121421 0 0.951393 0 0 0.130428 0 1.01175 0 0 0.134072 0 1.009215 0 0 0.116075 0.127824 0 1.013394 0
56
+ H H8 1 0.18455494 0.68924943 0.36268175 1 0 0.110721 0 0.983209 0 0 0.120814 0 1.044997 0 0 0.124 0 1.04306 0 0 0.106354 0.118642 0 1.046569 0
57
+ H H9 1 0.81544384 0.31074944 0.63731880 1 0 0.110731 0 0.983202 0 0 0.120825 0 1.044978 0 0 0.12401 0 1.043045 0 0 0.106356 0.118656 0 1.046551 0
58
+ H H10 1 0.95470565 0.47045517 0.24253713 1 0 0.095926 0 0.965484 0 0 0.106009 0 1.027478 0 0 0.108006 0 1.028414 0 0 0.101691 0.10477 0 1.026582 0
59
+ H H11 1 0.04529548 0.52954262 0.75746313 1 0 0.095948 0 0.965447 0 0 0.106031 0 1.027433 0 0 0.108028 0 1.02837 0 0 0.101702 0.104791 0 1.026537 0
60
+ H H12 1 0.12285046 0.23821066 0.32529715 1 0 0.112257 0 0.931998 0 0 0.12384 0 0.986088 0 0 0.127154 0 0.983981 0 0 0.116364 0.121423 0 0.987662 0
61
+ H H13 1 0.87715052 0.76178825 0.67470179 1 0 0.112224 0 0.932028 0 0 0.123841 0 0.986078 0 0 0.127141 0 0.983989 0 0 0.116361 0.121422 0 0.987652 0
62
+ H H14 1 0.84741931 0.73155248 0.27466254 1 0 0.10865 0 0.933116 0 0 0.116497 0 1.008008 0 0 0.117919 0 1.006018 0 0 0.129054 0.115298 0 1.009035 0
63
+ H H15 1 0.15257963 0.26844529 0.72533840 1 0 0.108676 0 0.933094 0 0 0.116529 0 1.007964 0 0 0.117954 0 1.005975 0 0 0.129061 0.115328 0 1.008994 0
64
+ H H16 1 0.98914549 0.82518752 0.25857137 1 0 0.100251 0 0.902115 0 0 0.113927 0 0.963374 0 0 0.114807 0 0.961258 0 0 0.1207 0.113314 0 0.96404 0
65
+ H H17 1 0.01085361 0.17480916 0.74142996 1 0 0.100248 0 0.902077 0 0 0.113909 0 0.963348 0 0 0.114791 0 0.961233 0 0 0.120686 0.113295 0 0.964014 0
66
+ H H18 1 0.21439738 0.82057603 0.05035766 1 0 0.109391 0 0.902645 0 0 0.126866 0 0.957596 0 0 0.12803 0 0.955552 0 0 0.126614 0.125823 0 0.95874 0
67
+ H H19 1 0.78560233 0.17942395 0.94964309 1 0 0.109393 0 0.902641 0 0 0.126852 0 0.957605 0 0 0.128014 0 0.95556 0 0 0.126615 0.125809 0 0.958749 0
68
+ H H20 1 0.14334464 0.91991221 0.89780473 1 0 0.108715 0 0.936536 0 0 0.118241 0 1.004951 0 0 0.120151 0 1.001046 0 0 0.12007 0.116854 0 1.007158 0
69
+ H H21 1 0.85665507 0.08008776 0.10219695 1 0 0.108767 0 0.936472 0 0 0.118219 0 1.00496 0 0 0.120123 0 1.00106 0 0 0.120083 0.116836 0 1.007169 0
70
+ H H22 1 0.31310197 0.55517360 0.11154997 1 0 0.086599 0 0.998222 0 0 0.095468 0 1.064624 0 0 0.096695 0 1.067435 0 0 0.097699 0.094512 0 1.062947 0
71
+ H H23 1 0.68689665 0.44482636 0.88845112 1 0 0.086595 0 0.998251 0 0 0.095463 0 1.064656 0 0 0.09669 0 1.067467 0 0 0.097708 0.094507 0 1.062979 0
72
+ H H24 1 0.42287885 0.34921949 0.02959112 1 0 0.100057 0 0.950245 0 0 0.112037 0 1.007472 0 0 0.11494 0 1.005877 0 0 0.108299 0.109742 0 1.008905 0
73
+ H H25 1 0.57711960 0.65078158 0.97040865 1 0 0.100057 0 0.950218 0 0 0.112031 0 1.007445 0 0 0.114934 0 1.00585 0 0 0.1083 0.10974 0 1.008868 0
74
+ H H26 1 0.28940073 0.60471746 0.64061706 1 0 0.108871 0 0.948845 0 0 0.119162 0 1.009234 0 0 0.122396 0 1.006583 0 0 0.11458 0.117097 0 1.010837 0
75
+ H H27 1 0.71059866 0.39528472 0.35938384 1 0 0.108866 0 0.948821 0 0 0.11916 0 1.009206 0 0 0.122395 0 1.006552 0 0 0.114581 0.117098 0 1.010812 0
76
+ H H28 1 0.17151808 0.80845958 0.72703482 1 0 0.111028 0 0.935202 0 0 0.121181 0 0.992866 0 0 0.124812 0 0.990593 0 0 0.113655 0.118522 0 0.994788 0
77
+ H H29 1 0.82848273 0.19154041 0.27296559 1 0 0.111053 0 0.935179 0 0 0.121203 0 0.992847 0 0 0.124834 0 0.990573 0 0 0.113688 0.118546 0 0.99477 0
78
+ C C30 1 0.35762231 0.19856502 0.42570431 1 0 0.72378 0 3.809939 0 0 0.696821 0 4.089314 0 0 0.739234 0 4.074013 0 0 0.261089 0.667212 0 4.09925 0
79
+ C C31 1 0.64238055 0.80143610 0.57429317 1 0 0.723736 0 3.80995 0 0 0.696679 0 4.089478 0 0 0.739085 0 4.074188 0 0 0.261065 0.667081 0 4.099389 0
80
+ C C32 1 0.24995810 0.33438467 0.38723590 1 0 -0.091528 0 3.75078 0 0 -0.068778 0 3.97544 0 0 -0.079637 0 3.999174 0 0 -0.013025 -0.061351 0 3.959426 0
81
+ C C33 1 0.75004381 0.66561533 0.61276324 1 0 -0.091372 0 3.750683 0 0 -0.0686 0 3.975365 0 0 -0.079456 0 3.999098 0 0 -0.012963 -0.061173 0 3.959343 0
82
+ C C34 1 0.26568898 0.46102607 0.39981831 1 0 -0.047125 0 3.694003 0 0 -0.07246 0 3.944926 0 0 -0.070905 0 3.96493 0 0 -0.073472 -0.073302 0 3.931201 0
83
+ C C35 1 0.73431057 0.53897501 0.60018205 1 0 -0.04717 0 3.694054 0 0 -0.072503 0 3.944974 0 0 -0.07095 0 3.964978 0 0 -0.073474 -0.073348 0 3.931253 0
84
+ C C36 1 0.17026648 0.59060301 0.35465612 1 0 -0.124687 0 3.722147 0 0 -0.146359 0 3.973788 0 0 -0.151485 0 3.996225 0 0 -0.086768 -0.14332 0 3.958928 0
85
+ C C37 1 0.82973323 0.40939698 0.64534370 1 0 -0.124726 0 3.72206 0 0 -0.146377 0 3.973716 0 0 -0.151498 0 3.996146 0 0 -0.086784 -0.143342 0 3.958862 0
86
+ C C38 1 0.05944207 0.59520324 0.29630456 1 0 0.085451 0 3.744975 0 0 0.10321 0 3.989522 0 0 0.104026 0 4.011569 0 0 -0.003563 0.10299 0 3.972882 0
87
+ C C39 1 0.94055859 0.40479785 0.70369453 1 0 0.085526 0 3.744818 0 0 0.103223 0 3.989425 0 0 0.104042 0 4.011472 0 0 -0.003544 0.103001 0 3.972783 0
88
+ C C40 1 0.04058360 0.46711247 0.28854216 1 0 -0.107839 0 3.721627 0 0 -0.128413 0 3.972657 0 0 -0.132914 0 3.995155 0 0 -0.084042 -0.125089 0 3.956717 0
89
+ C C41 1 0.95941721 0.53288752 0.71145825 1 0 -0.107873 0 3.721574 0 0 -0.128429 0 3.972629 0 0 -0.13293 0 3.995119 0 0 -0.084071 -0.125105 0 3.956687 0
90
+ C C42 1 0.13484815 0.33734229 0.33378556 1 0 -0.045396 0 3.702465 0 0 -0.069815 0 3.948955 0 0 -0.068631 0 3.969248 0 0 -0.071491 -0.070354 0 3.935129 0
91
+ C C43 1 0.86515283 0.66265661 0.66621431 1 0 -0.045392 0 3.702415 0 0 -0.069836 0 3.948899 0 0 -0.068641 0 3.969196 0 0 -0.071473 -0.070375 0 3.935072 0
92
+ C C44 1 0.96703428 0.73919586 0.23426701 1 0 -0.08091 0 3.640085 0 0 -0.163674 0 3.904142 0 0 -0.149476 0 3.916409 0 0 -0.042222 -0.166475 0 3.897786 0
93
+ C C45 1 0.03296575 0.26080192 0.76573452 1 0 -0.080968 0 3.639978 0 0 -0.163689 0 3.90402 0 0 -0.149503 0 3.916301 0 0 -0.04221 -0.166491 0 3.897664 0
94
+ C C46 1 0.15227668 0.81370892 0.98567860 1 0 -0.080601 0 3.614335 0 0 -0.157582 0 3.864578 0 0 -0.141577 0 3.873619 0 0 -0.051512 -0.161598 0 3.860691 0
95
+ C C47 1 0.84772303 0.18629105 0.01432308 1 0 -0.08064 0 3.614266 0 0 -0.157553 0 3.864549 0 0 -0.14154 0 3.873583 0 0 -0.051518 -0.161568 0 3.860666 0
96
+ C C48 1 0.22829957 0.69303308 0.92836157 1 0 0.099681 0 3.703193 0 0 0.116441 0 3.945745 0 0 0.117348 0 3.966757 0 0 0.000405 0.116253 0 3.930118 0
97
+ C C49 1 0.77170014 0.30696690 0.07163917 1 0 0.099724 0 3.703146 0 0 0.11647 0 3.945712 0 0 0.117377 0 3.966722 0 0 0.000423 0.116278 0 3.930091 0
98
+ C C50 1 0.30350678 0.56468689 0.01026404 1 0 -0.124312 0 3.761966 0 0 -0.141775 0 4.007259 0 0 -0.146414 0 4.031282 0 0 -0.091757 -0.138876 0 3.991143 0
99
+ C C51 1 0.69649293 0.43531309 0.98973671 1 0 -0.124321 0 3.761991 0 0 -0.141789 0 4.007285 0 0 -0.146428 0 4.031311 0 0 -0.091794 -0.138887 0 3.991168 0
100
+ C C52 1 0.35848517 0.46103777 0.83192048 1 0 -0.085958 0 3.785865 0 0 -0.06245 0 4.018949 0 0 -0.072148 0 4.042306 0 0 -0.023478 -0.056246 0 4.003442 0
101
+ C C53 1 0.64151439 0.53896331 0.16807988 1 0 -0.086074 0 3.785962 0 0 -0.062569 0 4.01904 0 0 -0.072264 0 4.042396 0 0 -0.023508 -0.056364 0 4.003532 0
102
+ C C54 1 0.36657023 0.44890647 0.96376186 1 0 -0.049513 0 3.730252 0 0 -0.072938 0 3.973936 0 0 -0.071749 0 3.994436 0 0 -0.078118 -0.073175 0 3.960121 0
103
+ C C55 1 0.63342965 0.55109241 0.03623835 1 0 -0.049479 0 3.730241 0 0 -0.072876 0 3.973896 0 0 -0.07169 0 3.994398 0 0 -0.078109 -0.073118 0 3.960074 0
104
+ C C56 1 0.29021487 0.59242340 0.74580214 1 0 -0.046608 0 3.711362 0 0 -0.071164 0 3.961437 0 0 -0.068915 0 3.979964 0 0 -0.072128 -0.072957 0 3.949211 0
105
+ C C57 1 0.70978485 0.40757657 0.25419861 1 0 -0.046516 0 3.711369 0 0 -0.071073 0 3.961429 0 0 -0.068824 0 3.979956 0 0 -0.072095 -0.072868 0 3.94921 0
106
+ C C58 1 0.42270698 0.33729327 0.78290948 1 0 0.635113 0 3.905238 0 0 0.588009 0 4.220571 0 0 0.624708 0 4.213186 0 0 0.20929 0.562555 0 4.224728 0
107
+ C C59 1 0.57729257 0.66270781 0.21709088 1 0 0.635116 0 3.905268 0 0 0.587999 0 4.220627 0 0 0.624697 0 4.213244 0 0 0.209302 0.562545 0 4.224783 0
108
+ C C60 1 0.22493447 0.70711093 0.79404385 1 0 -0.103235 0 3.701963 0 0 -0.12749 0 3.956743 0 0 -0.130987 0 3.976662 0 0 -0.079882 -0.125378 0 3.943946 0
109
+ C C61 1 0.77506508 0.29289015 0.20595650 1 0 -0.103308 0 3.70203 0 0 -0.127551 0 3.956809 0 0 -0.131047 0 3.976728 0 0 -0.079926 -0.12544 0 3.944021 0
110
+ N N62 1 0.00037318 0.78907688 0.07840932 1 0 0.02997 0 3.386729 0 0 0.140982 0 3.596631 0 0 0.095468 0 3.655744 0 0 -0.117833 0.150344 0 3.582086 0
111
+ N N63 1 0.99962560 0.21092199 0.92159216 1 0 0.029953 0 3.386732 0 0 0.140966 0 3.596602 0 0 0.095454 0 3.655718 0 0 -0.117847 0.150329 0 3.582054 0
112
+ N N64 1 0.88623788 0.82065006 0.02752441 1 0 0.113183 0 3.037153 0 0 0.082084 0 3.340692 0 0 0.111286 0 3.351772 0 0 -0.025404 0.070653 0 3.335791 0
113
+ N N65 1 0.11376184 0.17934993 0.97247540 1 0 0.113208 0 3.037073 0 0 0.082114 0 3.340618 0 0 0.111316 0 3.351697 0 0 -0.025384 0.070681 0 3.335721 0
114
+ O O66 1 0.37277099 0.01846918 0.77568201 1 0 -0.716245 0 1.551309 0 0 -0.726643 0 1.839778 0 0 -0.748757 0 1.828073 0 0 -0.763478 -0.713565 0 1.849551 0
115
+ O O67 1 0.62723076 0.98153194 0.22431302 1 0 -0.716305 0 1.551359 0 0 -0.726689 0 1.839813 0 0 -0.748804 0 1.828107 0 0 -0.763498 -0.713624 0 1.849589 0
116
+ O O68 1 0.71725824 0.17489350 0.58766857 1 0 -0.710088 0 1.522798 0 0 -0.712451 0 1.791085 0 0 -0.73325 0 1.776753 0 0 -0.759939 -0.699614 0 1.801533 0
117
+ O O69 1 0.28274021 0.82510757 0.41233212 1 0 -0.710038 0 1.52275 0 0 -0.712402 0 1.791033 0 0 -0.733203 0 1.776697 0 0 -0.759872 -0.699569 0 1.801466 0
118
+ O O70 1 0.41376704 0.34668400 0.66373419 1 0 -0.631033 0 1.99141 0 0 -0.614757 0 2.257704 0 0 -0.64595 0 2.252933 0 0 -0.342547 -0.591939 0 2.259632 0
119
+ O O71 1 0.58623471 0.65331710 0.33626549 1 0 -0.631033 0 1.991407 0 0 -0.614729 0 2.257673 0 0 -0.645925 0 2.252905 0 0 -0.342546 -0.591917 0 2.259601 0
120
+ O O72 1 0.49007284 0.21686013 0.85838165 1 0 -0.674169 0 2.021141 0 0 -0.643927 0 2.271188 0 0 -0.676242 0 2.264784 0 0 -0.341571 -0.621014 0 2.275344 0
121
+ O O73 1 0.50992687 0.78313986 0.14161723 1 0 -0.674159 0 2.021113 0 0 -0.643924 0 2.271176 0 0 -0.676237 0 2.264773 0 0 -0.341582 -0.621016 0 2.275332 0
122
+ O O74 1 0.45860224 0.19615763 0.47834233 1 0 -0.66461 0 2.101915 0 0 -0.657037 0 2.382572 0 0 -0.694716 0 2.375784 0 0 -0.37155 -0.629542 0 2.386378 0
123
+ O O75 1 0.54140171 0.80384351 0.52165294 1 0 -0.664627 0 2.101914 0 0 -0.657012 0 2.382594 0 0 -0.694684 0 2.375801 0 0 -0.371557 -0.629542 0 2.386426 0
124
+ O O76 1 0.34567397 0.08959918 0.40293531 1 0 -0.670164 0 2.085344 0 0 -0.65893 0 2.353688 0 0 -0.694445 0 2.343135 0 0 -0.371517 -0.633234 0 2.359878 0
125
+ O O77 1 0.65432888 0.91040193 0.59706310 1 0 -0.670144 0 2.085364 0 0 -0.658883 0 2.353764 0 0 -0.694394 0 2.343209 0 0 -0.371535 -0.633186 0 2.359946 0
126
+ O O78 1 0.64351365 0.92748916 0.87066063 1 0 -0.89456 0 1.915655 0 0 -0.872379 0 2.116323 0 0 -0.900139 0 2.083086 0 0 -0.630696 -0.851686 0 2.139037 0
127
+ O O79 1 0.35648371 0.07251190 0.12933947 1 0 -0.894548 0 1.915701 0 0 -0.872392 0 2.116358 0 0 -0.90015 0 2.083125 0 0 -0.630711 -0.851703 0 2.139051 0
128
+ O O80 1 0.91474043 0.87416418 0.89268272 1 0 -0.381677 0 1.916695 0 0 -0.342389 0 2.156932 0 0 -0.361451 0 2.148366 0 0 -0.148936 -0.328486 0 2.158909 0
129
+ O O81 1 0.08525819 0.12583579 0.10731744 1 0 -0.381654 0 1.916662 0 0 -0.342385 0 2.156879 0 0 -0.361444 0 2.148314 0 0 -0.14894 -0.328487 0 2.158856 0
qmof_database/relaxed_structures/qmof-a23b78e.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GdH10C7O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.06255811
5
+ _cell_length_b 8.59752250
6
+ _cell_length_c 12.95772617
7
+ _cell_angle_alpha 99.06780856
8
+ _cell_angle_beta 101.93885485
9
+ _cell_angle_gamma 97.84535327
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GdH10C7O11
12
+ _chemical_formula_sum 'Gd2 H20 C14 O22'
13
+ _cell_volume 642.45472562
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Gd Gd0 1 0.74583710 0.22111093 0.71731036 1 0 2.130045 0 1.806379 0 0 2.033191 0 2.165397 0 0 2.085563 0 2.112157 0 0 1.442253 1.993892 0 2.205834 0
49
+ Gd Gd1 1 0.25416127 0.77888666 0.28268901 1 0 2.130006 0 1.806378 0 0 2.033187 0 2.16533 0 0 2.085535 0 2.112134 0 0 1.442261 1.99388 0 2.205771 0
50
+ H H2 1 0.66756632 0.30125816 0.95032490 1 0 0.398218 0 0.906489 0 0 0.370631 0 0.977116 0 0 0.381299 0 0.961668 0 0 0.307517 0.363117 0 0.987223 0
51
+ H H3 1 0.33243263 0.69874186 0.04967326 1 0 0.398199 0 0.906508 0 0 0.370611 0 0.977143 0 0 0.38128 0 0.961693 0 0 0.307508 0.363096 0 0.987248 0
52
+ H H4 1 0.11727234 0.50972000 0.75249503 1 0 0.404628 0 0.808587 0 0 0.389977 0 0.861498 0 0 0.398963 0 0.851562 0 0 0.340741 0.383468 0 0.868818 0
53
+ H H5 1 0.88274150 0.49027877 0.24750905 1 0 0.404603 0 0.808606 0 0 0.389955 0 0.86151 0 0 0.398941 0 0.851574 0 0 0.340716 0.383444 0 0.868832 0
54
+ H H6 1 0.66271726 0.91101781 0.80873901 1 0 0.412582 0 0.858569 0 0 0.386685 0 0.930719 0 0 0.397171 0 0.918629 0 0 0.317847 0.379314 0 0.939143 0
55
+ H H7 1 0.33728930 0.08898579 0.19126184 1 0 0.412514 0 0.85861 0 0 0.386612 0 0.930776 0 0 0.397096 0 0.91869 0 0 0.317829 0.379243 0 0.939199 0
56
+ H H8 1 0.43683429 0.24974921 0.07058862 1 0 0.38725 0 0.918963 0 0 0.355654 0 1.000711 0 0 0.366141 0 0.985593 0 0 0.297959 0.348314 0 1.009661 0
57
+ H H9 1 0.56317199 0.75025324 0.92941052 1 0 0.387189 0 0.919033 0 0 0.355578 0 1.000807 0 0 0.366088 0 0.985664 0 0 0.297945 0.34824 0 1.009748 0
58
+ H H10 1 0.00943552 0.28316394 0.53693261 1 0 0.461122 0 0.782473 0 0 0.448695 0 0.818384 0 0 0.456444 0 0.80759 0 0 0.34789 0.443102 0 0.826256 0
59
+ H H11 1 0.99056903 0.71683137 0.46306399 1 0 0.461124 0 0.782486 0 0 0.448718 0 0.818358 0 0 0.456467 0 0.807563 0 0 0.347871 0.443124 0 0.826233 0
60
+ H H12 1 0.17230231 0.26133040 0.64584282 1 0 0.447585 0 0.849995 0 0 0.415215 0 0.915215 0 0 0.427236 0 0.897663 0 0 0.306861 0.406719 0 0.927596 0
61
+ H H13 1 0.82769660 0.73866243 0.35415527 1 0 0.447597 0 0.849986 0 0 0.415221 0 0.915218 0 0 0.427243 0 0.897666 0 0 0.306849 0.406723 0 0.927601 0
62
+ H H14 1 0.31403832 0.87568119 0.81734961 1 0 0.082868 0 0.906262 0 0 0.091492 0 0.96411 0 0 0.093738 0 0.961875 0 0 0.123863 0.089804 0 0.965914 0
63
+ H H15 1 0.68596454 0.12431397 0.18265222 1 0 0.082856 0 0.906243 0 0 0.091485 0 0.964094 0 0 0.093727 0 0.961867 0 0 0.123876 0.089798 0 0.965898 0
64
+ H H16 1 0.24326901 0.00859217 0.98072252 1 0 0.063095 0 0.90121 0 0 0.071906 0 0.963801 0 0 0.07376 0 0.961111 0 0 0.115167 0.070345 0 0.966128 0
65
+ H H17 1 0.75672853 0.99140897 0.01927795 1 0 0.063074 0 0.901288 0 0 0.071859 0 0.963859 0 0 0.073711 0 0.96117 0 0 0.115183 0.0703 0 0.966184 0
66
+ H H18 1 0.78204923 0.57248049 0.99697225 1 0 0.068333 0 0.908371 0 0 0.076357 0 0.967442 0 0 0.078159 0 0.965747 0 0 0.118165 0.074904 0 0.968921 0
67
+ H H19 1 0.21795676 0.42752077 0.00302673 1 0 0.068399 0 0.908311 0 0 0.07637 0 0.967426 0 0 0.07817 0 0.965735 0 0 0.118196 0.074917 0 0.968911 0
68
+ H H20 1 0.05652841 0.69897355 0.89628451 1 0 0.075138 0 0.924027 0 0 0.080676 0 0.990576 0 0 0.083479 0 0.987425 0 0 0.114196 0.078585 0 0.993061 0
69
+ H H21 1 0.94348178 0.30102410 0.10371600 1 0 0.07514 0 0.924026 0 0 0.080674 0 0.990619 0 0 0.083491 0 0.987445 0 0 0.114188 0.078559 0 0.993091 0
70
+ C C22 1 0.40129226 0.00073334 0.84672167 1 0 0.05154 0 3.621356 0 0 0.025075 0 3.874388 0 0 0.026005 0 3.881567 0 0 0.001527 0.024214 0 3.869676 0
71
+ C C23 1 0.59870500 0.99926663 0.15327787 1 0 0.051598 0 3.621134 0 0 0.025102 0 3.874178 0 0 0.026032 0 3.881357 0 0 0.001535 0.024237 0 3.869479 0
72
+ C C24 1 0.25816019 0.10546377 0.78612145 1 0 0.704531 0 3.810916 0 0 0.654337 0 4.114878 0 0 0.688719 0 4.105321 0 0 0.238072 0.630905 0 4.120658 0
73
+ C C25 1 0.74185310 0.89453278 0.21387614 1 0 0.704438 0 3.810959 0 0 0.654192 0 4.115039 0 0 0.688567 0 4.105488 0 0 0.238008 0.630758 0 4.120819 0
74
+ C C26 1 0.41572814 0.04394739 0.96779016 1 0 0.154049 0 3.587447 0 0 0.117473 0 3.851437 0 0 0.123514 0 3.8593 0 0 -0.005477 0.113369 0 3.846101 0
75
+ C C27 1 0.58427279 0.95605381 0.03220909 1 0 0.154121 0 3.58751 0 0 0.117723 0 3.851318 0 0 0.123771 0 3.859179 0 0 -0.005468 0.113616 0 3.845985 0
76
+ C C28 1 0.89203851 0.50332355 0.95756441 1 0 0.175321 0 3.568392 0 0 0.14784 0 3.820186 0 0 0.153375 0 3.828873 0 0 0.002713 0.144077 0 3.814365 0
77
+ C C29 1 0.10796382 0.49667646 0.04243485 1 0 0.175182 0 3.5684 0 0 0.147758 0 3.820197 0 0 0.153296 0 3.828887 0 0 0.002675 0.143965 0 3.814354 0
78
+ C C30 1 0.55262345 0.92911992 0.51953898 1 0 0.548329 0 3.958197 0 0 0.507312 0 4.264709 0 0 0.536879 0 4.25655 0 0 0.206118 0.487248 0 4.269383 0
79
+ C C31 1 0.44735441 0.07088349 0.48046063 1 0 0.548293 0 3.958034 0 0 0.507264 0 4.264575 0 0 0.536829 0 4.256416 0 0 0.20611 0.487204 0 4.269251 0
80
+ C C32 1 0.72198214 0.59218567 0.79022302 1 0 0.661048 0 3.87148 0 0 0.609914 0 4.180999 0 0 0.642743 0 4.172356 0 0 0.216328 0.587659 0 4.186199 0
81
+ C C33 1 0.27802194 0.40782857 0.20978268 1 0 0.660893 0 3.87176 0 0 0.609805 0 4.181238 0 0 0.642617 0 4.172632 0 0 0.216246 0.587519 0 4.186426 0
82
+ C C34 1 0.94974136 0.57998225 0.86533570 1 0 0.033892 0 3.62284 0 0 0.005404 0 3.883116 0 0 0.007138 0 3.888777 0 0 -0.009573 0.00392 0 3.879505 0
83
+ C C35 1 0.05026266 0.42001776 0.13466449 1 0 0.033946 0 3.622794 0 0 0.00536 0 3.883221 0 0 0.007083 0 3.888908 0 0 -0.009574 0.004008 0 3.879407 0
84
+ O O36 1 0.48669971 0.79358785 0.45834290 1 0 -0.624652 0 2.027625 0 0 -0.588197 0 2.26042 0 0 -0.610712 0 2.249681 0 0 -0.372162 -0.572337 0 2.267471 0
85
+ O O37 1 0.51328066 0.20641201 0.54165578 1 0 -0.62466 0 2.027712 0 0 -0.588193 0 2.260511 0 0 -0.610709 0 2.249768 0 0 -0.372162 -0.572335 0 2.267565 0
86
+ O O38 1 0.05701217 0.10518534 0.79704883 1 0 -0.666085 0 2.031315 0 0 -0.629984 0 2.285564 0 0 -0.655151 0 2.274305 0 0 -0.376765 -0.612262 0 2.292663 0
87
+ O O39 1 0.94297633 0.89480618 0.20295043 1 0 -0.665947 0 2.031641 0 0 -0.629819 0 2.285891 0 0 -0.654977 0 2.274636 0 0 -0.376685 -0.6121 0 2.292988 0
88
+ O O40 1 0.77586385 0.34474348 0.90809800 1 0 -0.655735 0 2.186682 0 0 -0.611662 0 2.430433 0 0 -0.630309 0 2.416884 0 0 -0.441085 -0.598224 0 2.439026 0
89
+ O O41 1 0.22413679 0.65525653 0.09190109 1 0 -0.655687 0 2.186694 0 0 -0.611618 0 2.430437 0 0 -0.630262 0 2.416888 0 0 -0.441068 -0.598182 0 2.439035 0
90
+ O O42 1 0.06893160 0.47036066 0.81253196 1 0 -0.570126 0 2.122306 0 0 -0.529344 0 2.348005 0 0 -0.544805 0 2.33671 0 0 -0.404179 -0.518205 0 2.355806 0
91
+ O O43 1 0.93107550 0.52963813 0.18746993 1 0 -0.570106 0 2.122374 0 0 -0.52929 0 2.348092 0 0 -0.544745 0 2.336802 0 0 -0.404142 -0.518185 0 2.355844 0
92
+ O O44 1 0.64129647 0.47985630 0.71070425 1 0 -0.639655 0 1.996808 0 0 -0.603358 0 2.23285 0 0 -0.626003 0 2.220457 0 0 -0.366512 -0.587464 0 2.241059 0
93
+ O O45 1 0.35870812 0.52014611 0.28929550 1 0 -0.63953 0 1.997118 0 0 -0.603244 0 2.23314 0 0 -0.625877 0 2.220757 0 0 -0.366461 -0.587355 0 2.241362 0
94
+ O O46 1 0.62209293 0.01923332 0.82342615 1 0 -0.612563 0 2.206492 0 0 -0.570493 0 2.449193 0 0 -0.587355 0 2.438484 0 0 -0.431807 -0.55822 0 2.456289 0
95
+ O O47 1 0.37790856 0.98077015 0.17657806 1 0 -0.612525 0 2.20645 0 0 -0.570467 0 2.44915 0 0 -0.587327 0 2.438444 0 0 -0.431818 -0.558192 0 2.456246 0
96
+ O O48 1 0.48623536 0.21343486 0.00207919 1 0 -0.574503 0 2.112506 0 0 -0.516309 0 2.337263 0 0 -0.534159 0 2.321761 0 0 -0.387241 -0.503636 0 2.346412 0
97
+ O O49 1 0.51376783 0.78656872 0.99792133 1 0 -0.574501 0 2.112689 0 0 -0.516334 0 2.337448 0 0 -0.534204 0 2.321906 0 0 -0.387234 -0.503657 0 2.346589 0
98
+ O O50 1 0.62578917 0.71037003 0.81689529 1 0 -0.646667 0 2.022265 0 0 -0.593481 0 2.255194 0 0 -0.617245 0 2.240665 0 0 -0.325521 -0.576926 0 2.264413 0
99
+ O O51 1 0.37421966 0.28963602 0.18310451 1 0 -0.646661 0 2.022208 0 0 -0.59347 0 2.2551 0 0 -0.617216 0 2.240582 0 0 -0.32547 -0.576915 0 2.264334 0
100
+ O O52 1 0.35453530 0.18556397 0.72740294 1 0 -0.701076 0 2.109859 0 0 -0.648712 0 2.347793 0 0 -0.676667 0 2.338517 0 0 -0.368391 -0.629055 0 2.353706 0
101
+ O O53 1 0.64546249 0.81443116 0.27259840 1 0 -0.701099 0 2.109651 0 0 -0.648705 0 2.347589 0 0 -0.676659 0 2.338319 0 0 -0.368406 -0.629044 0 2.353498 0
102
+ O O54 1 0.02580907 0.29710787 0.61411564 1 0 -0.907091 0 1.829056 0 0 -0.86946 0 1.99801 0 0 -0.888249 0 1.965064 0 0 -0.619753 -0.8559 0 2.021183 0
103
+ O O55 1 0.97418590 0.70288259 0.38588025 1 0 -0.907119 0 1.829122 0 0 -0.869518 0 1.998052 0 0 -0.888303 0 1.965105 0 0 -0.61973 -0.855959 0 2.021228 0
104
+ O O56 1 0.69636981 0.96189419 0.60957947 1 0 -0.661378 0 2.0363 0 0 -0.626821 0 2.272156 0 0 -0.649667 0 2.261084 0 0 -0.388755 -0.610716 0 2.279399 0
105
+ O O57 1 0.30360270 0.03810800 0.39041950 1 0 -0.66138 0 2.036029 0 0 -0.626827 0 2.271902 0 0 -0.64967 0 2.26083 0 0 -0.388776 -0.61072 0 2.279144 0
qmof_database/relaxed_structures/qmof-a27d77a.cif ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH8C19NO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.10085986
5
+ _cell_length_b 15.17690753
6
+ _cell_length_c 21.23367543
7
+ _cell_angle_alpha 109.33771468
8
+ _cell_angle_beta 89.99990752
9
+ _cell_angle_gamma 90.00013199
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH8C19NO7
12
+ _chemical_formula_sum 'Cd4 H32 C76 N4 O28'
13
+ _cell_volume 1551.07232197
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.36512690 0.82252371 0.19232530 1 0 1.217543 0 1.55703 0 0 1.033863 0 1.993582 0 0 1.095582 0 1.936442 0 0 0.792579 0.989706 0 2.032658 0
49
+ Cd Cd1 1 0.86512995 0.67747733 0.30767490 1 0 1.217568 0 1.557 0 0 1.033907 0 1.993524 0 0 1.095628 0 1.936383 0 0 0.792601 0.989752 0 2.032601 0
50
+ Cd Cd2 1 0.63487125 0.17747631 0.80767517 1 0 1.217571 0 1.55701 0 0 1.033907 0 1.993532 0 0 1.095625 0 1.936394 0 0 0.792607 0.989748 0 2.032609 0
51
+ Cd Cd3 1 0.13487212 0.32252269 0.69232510 1 0 1.217581 0 1.556999 0 0 1.03392 0 1.993534 0 0 1.095639 0 1.936392 0 0 0.792606 0.98976 0 2.032611 0
52
+ H H4 1 0.85851398 0.59354669 0.05364465 1 0 0.114903 0 0.936174 0 0 0.123806 0 0.996999 0 0 0.127333 0 0.995422 0 0 0.111944 0.121232 0 0.998392 0
53
+ H H5 1 0.35851372 0.90645295 0.44635569 1 0 0.114921 0 0.936068 0 0 0.123845 0 0.996894 0 0 0.127372 0 0.995317 0 0 0.111967 0.121269 0 0.998287 0
54
+ H H6 1 0.14148809 0.40645333 0.94635535 1 0 0.114911 0 0.936155 0 0 0.123818 0 0.99698 0 0 0.127345 0 0.995403 0 0 0.111953 0.121243 0 0.998373 0
55
+ H H7 1 0.64148834 0.09354637 0.55364414 1 0 0.114929 0 0.936114 0 0 0.123832 0 0.996947 0 0 0.127358 0 0.99537 0 0 0.111953 0.121257 0 0.99834 0
56
+ H H8 1 0.59510707 0.44759254 0.00493101 1 0 0.10503 0 0.965119 0 0 0.11259 0 1.031235 0 0 0.115793 0 1.028253 0 0 0.112563 0.11023 0 1.033493 0
57
+ H H9 1 0.09510601 0.05240684 0.49506928 1 0 0.105025 0 0.965152 0 0 0.112568 0 1.031283 0 0 0.115771 0 1.028301 0 0 0.112579 0.110209 0 1.033542 0
58
+ H H10 1 0.40489303 0.55240749 0.99506899 1 0 0.105029 0 0.965155 0 0 0.112587 0 1.031268 0 0 0.115789 0 1.028287 0 0 0.112574 0.110228 0 1.033527 0
59
+ H H11 1 0.90489410 0.94759178 0.50493087 1 0 0.104997 0 0.965201 0 0 0.112576 0 1.031292 0 0 0.115779 0 1.02831 0 0 0.112561 0.110216 0 1.033551 0
60
+ H H12 1 0.36625048 0.40481524 0.27696782 1 0 0.115982 0 0.946609 0 0 0.125234 0 1.006872 0 0 0.129346 0 1.00462 0 0 0.108885 0.122247 0 1.008691 0
61
+ H H13 1 0.86624961 0.09518502 0.22303303 1 0 0.115972 0 0.946591 0 0 0.125221 0 1.006862 0 0 0.129334 0 1.004607 0 0 0.108883 0.122231 0 1.008691 0
62
+ H H14 1 0.63374963 0.59518548 0.72303281 1 0 0.115929 0 0.946589 0 0 0.125179 0 1.006868 0 0 0.129293 0 1.004614 0 0 0.108866 0.122187 0 1.008701 0
63
+ H H15 1 0.13375050 0.90481431 0.77696727 1 0 0.115947 0 0.946606 0 0 0.125201 0 1.006878 0 0 0.129315 0 1.00462 0 0 0.10886 0.122206 0 1.008722 0
64
+ H H16 1 0.10692330 0.26144348 0.22360099 1 0 0.102407 0 0.938689 0 0 0.113042 0 0.999221 0 0 0.116063 0 0.997007 0 0 0.110705 0.110886 0 1.000792 0
65
+ H H17 1 0.60692502 0.23855590 0.27639929 1 0 0.102408 0 0.938654 0 0 0.113046 0 0.999187 0 0 0.116069 0 0.996971 0 0 0.110696 0.110891 0 1.000759 0
66
+ H H18 1 0.89307485 0.73855654 0.77639901 1 0 0.102385 0 0.938681 0 0 0.113022 0 0.999213 0 0 0.116045 0 0.996996 0 0 0.110683 0.110866 0 1.000783 0
67
+ H H19 1 0.39307509 0.76144343 0.72360149 1 0 0.102371 0 0.938686 0 0 0.113005 0 0.999223 0 0 0.116027 0 0.99701 0 0 0.110686 0.11085 0 1.000792 0
68
+ H H20 1 0.52684550 0.99383912 0.13987963 1 0 0.079384 0 0.955615 0 0 0.086318 0 1.023845 0 0 0.08837 0 1.022622 0 0 0.112228 0.084763 0 1.024828 0
69
+ H H21 1 0.02684502 0.50616240 0.36012081 1 0 0.079314 0 0.955638 0 0 0.086278 0 1.023841 0 0 0.088334 0 1.022612 0 0 0.112196 0.084724 0 1.024824 0
70
+ H H22 1 0.47315461 0.00616230 0.86012070 1 0 0.079349 0 0.955691 0 0 0.08631 0 1.023879 0 0 0.088366 0 1.022651 0 0 0.112223 0.084757 0 1.02486 0
71
+ H H23 1 0.97315312 0.49383832 0.63987935 1 0 0.079342 0 0.955669 0 0 0.086292 0 1.023869 0 0 0.088355 0 1.022634 0 0 0.112217 0.084737 0 1.02485 0
72
+ H H24 1 0.35953354 0.07904103 0.06837653 1 0 0.11103 0 0.97734 0 0 0.115721 0 1.047007 0 0 0.119683 0 1.04474 0 0 0.105137 0.112952 0 1.048627 0
73
+ H H25 1 0.85953351 0.42095992 0.43162355 1 0 0.111055 0 0.977298 0 0 0.115738 0 1.04697 0 0 0.119704 0 1.04469 0 0 0.105137 0.112969 0 1.048592 0
74
+ H H26 1 0.64046656 0.92095969 0.93162316 1 0 0.111041 0 0.97731 0 0 0.115729 0 1.046976 0 0 0.119691 0 1.044708 0 0 0.105132 0.112961 0 1.048596 0
75
+ H H27 1 0.14046659 0.57904080 0.56837662 1 0 0.111049 0 0.977331 0 0 0.115735 0 1.047001 0 0 0.119697 0 1.044732 0 0 0.105144 0.112966 0 1.048622 0
76
+ H H28 1 0.79456957 0.85484173 0.99092616 1 0 0.109562 0 0.984268 0 0 0.113353 0 1.0563 0 0 0.11712 0 1.054398 0 0 0.10471 0.110677 0 1.057757 0
77
+ H H29 1 0.29456849 0.64515817 0.50907388 1 0 0.109543 0 0.984314 0 0 0.113375 0 1.056295 0 0 0.117141 0 1.054394 0 0 0.104714 0.110699 0 1.057751 0
78
+ H H30 1 0.20543054 0.14515899 0.00907400 1 0 0.109563 0 0.98426 0 0 0.113355 0 1.056287 0 0 0.11712 0 1.054388 0 0 0.104712 0.110681 0 1.05774 0
79
+ H H31 1 0.70543162 0.35484185 0.49092612 1 0 0.109563 0 0.9843 0 0 0.113389 0 1.056278 0 0 0.117156 0 1.054375 0 0 0.104719 0.110713 0 1.057736 0
80
+ H H32 1 0.98333275 0.78097018 0.06640486 1 0 0.086444 0 0.935156 0 0 0.096442 0 0.997358 0 0 0.098858 0 0.994697 0 0 0.1181 0.094638 0 0.999399 0
81
+ H H33 1 0.48333129 0.71903024 0.43359562 1 0 0.086461 0 0.935143 0 0 0.09646 0 0.997348 0 0 0.098875 0 0.994688 0 0 0.118111 0.094654 0 0.999393 0
82
+ H H34 1 0.01666931 0.21903054 0.93359530 1 0 0.086475 0 0.935096 0 0 0.096471 0 0.997297 0 0 0.098887 0 0.994638 0 0 0.118112 0.094667 0 0.99934 0
83
+ H H35 1 0.51666685 0.28096979 0.56640486 1 0 0.086442 0 0.935134 0 0 0.096439 0 0.997338 0 0 0.098855 0 0.994678 0 0 0.118102 0.094637 0 0.999376 0
84
+ C C36 1 0.16011390 0.64272681 0.15738879 1 0 0.651015 0 3.903217 0 0 0.598572 0 4.196239 0 0 0.633318 0 4.190202 0 0 0.206752 0.574902 0 4.199407 0
85
+ C C37 1 0.66011403 0.85727339 0.34261130 1 0 0.651009 0 3.903134 0 0 0.598571 0 4.196184 0 0 0.633316 0 4.190149 0 0 0.206748 0.574901 0 4.19935 0
86
+ C C38 1 0.83988620 0.35727321 0.84261122 1 0 0.650992 0 3.903108 0 0 0.598556 0 4.196136 0 0 0.633302 0 4.190103 0 0 0.206746 0.574886 0 4.1993 0
87
+ C C39 1 0.33988803 0.14272593 0.65738854 1 0 0.651094 0 3.903116 0 0 0.598657 0 4.196146 0 0 0.633402 0 4.190109 0 0 0.206792 0.574986 0 4.199315 0
88
+ C C40 1 0.03576209 0.54792597 0.12927208 1 0 -0.027223 0 3.626139 0 0 -0.014618 0 3.865285 0 0 -0.0158 0 3.882103 0 0 0.015064 -0.014106 0 3.854293 0
89
+ C C41 1 0.53576464 0.95207485 0.37072820 1 0 -0.027239 0 3.626192 0 0 -0.014679 0 3.865431 0 0 -0.015858 0 3.882248 0 0 0.015049 -0.014168 0 3.854441 0
90
+ C C42 1 0.96423802 0.45207544 0.87072825 1 0 -0.027201 0 3.625959 0 0 -0.014632 0 3.865144 0 0 -0.015812 0 3.881962 0 0 0.01504 -0.014119 0 3.85415 0
91
+ C C43 1 0.46423939 0.04792448 0.62927164 1 0 -0.027203 0 3.626296 0 0 -0.014632 0 3.865466 0 0 -0.015812 0 3.882284 0 0 0.015059 -0.014118 0 3.854474 0
92
+ C C44 1 0.87359745 0.53726187 0.07464471 1 0 -0.069997 0 3.687998 0 0 -0.094793 0 3.945208 0 0 -0.098638 0 3.963143 0 0 -0.073572 -0.092463 0 3.933454 0
93
+ C C45 1 0.37360164 0.96273846 0.42535155 1 0 -0.069938 0 3.688023 0 0 -0.094781 0 3.945294 0 0 -0.098627 0 3.963227 0 0 -0.07355 -0.09245 0 3.93354 0
94
+ C C46 1 0.12640266 0.46273815 0.92535482 1 0 -0.069976 0 3.687938 0 0 -0.094781 0 3.945172 0 0 -0.098627 0 3.963108 0 0 -0.073567 -0.092453 0 3.933419 0
95
+ C C47 1 0.62640043 0.03726086 0.57464688 1 0 -0.070093 0 3.688213 0 0 -0.094873 0 3.945408 0 0 -0.098718 0 3.963343 0 0 -0.073618 -0.092545 0 3.933654 0
96
+ C C48 1 0.72083282 0.45706945 0.04798996 1 0 0.001479 0 3.684917 0 0 -0.030187 0 3.9451 0 0 -0.023734 0 3.959889 0 0 -0.055959 -0.034345 0 3.935113 0
97
+ C C49 1 0.22083198 0.04292931 0.45201013 1 0 0.00144 0 3.684908 0 0 -0.030168 0 3.945062 0 0 -0.02371 0 3.959847 0 0 -0.056037 -0.034326 0 3.935074 0
98
+ C C50 1 0.27916925 0.54292987 0.95200988 1 0 0.001485 0 3.684913 0 0 -0.030158 0 3.945067 0 0 -0.023704 0 3.959854 0 0 -0.055973 -0.034322 0 3.935089 0
99
+ C C51 1 0.77916812 0.95706932 0.54798954 1 0 0.001494 0 3.685 0 0 -0.030171 0 3.94515 0 0 -0.023721 0 3.95994 0 0 -0.055982 -0.034331 0 3.935167 0
100
+ C C52 1 0.72960356 0.38644095 0.07569999 1 0 -0.137059 0 3.818528 0 0 -0.126778 0 4.065909 0 0 -0.139273 0 4.089802 0 0 -0.020662 -0.118656 0 4.049897 0
101
+ C C53 1 0.22960143 0.11355712 0.42429994 1 0 -0.137033 0 3.818627 0 0 -0.126804 0 4.065987 0 0 -0.139302 0 4.08988 0 0 -0.020649 -0.118681 0 4.049977 0
102
+ C C54 1 0.27039851 0.61355907 0.92430001 1 0 -0.137077 0 3.818563 0 0 -0.126802 0 4.065928 0 0 -0.139298 0 4.08982 0 0 -0.020656 -0.118681 0 4.049915 0
103
+ C C55 1 0.77039476 0.88644081 0.57570004 1 0 -0.137107 0 3.818513 0 0 -0.126843 0 4.065898 0 0 -0.139335 0 4.089789 0 0 -0.020667 -0.118723 0 4.049887 0
104
+ C C56 1 0.90493266 0.39194612 0.12857837 1 0 0.073159 0 3.756636 0 0 0.070145 0 3.990576 0 0 0.074926 0 4.014339 0 0 0.010811 0.067121 0 3.97457 0
105
+ C C57 1 0.40493085 0.10805277 0.37142168 1 0 0.073143 0 3.756695 0 0 0.070193 0 3.990567 0 0 0.074974 0 4.014329 0 0 0.01082 0.067168 0 3.974561 0
106
+ C C58 1 0.09506745 0.60805390 0.87142163 1 0 0.073127 0 3.756786 0 0 0.070135 0 3.990701 0 0 0.074916 0 4.014462 0 0 0.010782 0.067111 0 3.974691 0
107
+ C C59 1 0.59506729 0.89194586 0.62857847 1 0 0.073203 0 3.756655 0 0 0.070197 0 3.990581 0 0 0.074975 0 4.014342 0 0 0.010806 0.067171 0 3.974575 0
108
+ C C60 1 0.06094965 0.47440669 0.15710773 1 0 0.029849 0 3.69497 0 0 0.030929 0 3.928762 0 0 0.029182 0 3.950089 0 0 0.007646 0.03185 0 3.914707 0
109
+ C C61 1 0.56095142 0.02559475 0.34289070 1 0 0.02983 0 3.694966 0 0 0.030917 0 3.928746 0 0 0.029167 0 3.950073 0 0 0.007683 0.03184 0 3.91469 0
110
+ C C62 1 0.93905045 0.52559612 0.84289104 1 0 0.029758 0 3.695052 0 0 0.03087 0 3.9288 0 0 0.02912 0 3.950129 0 0 0.007682 0.031793 0 3.914741 0
111
+ C C63 1 0.43904869 0.97440456 0.65710772 1 0 0.029886 0 3.694921 0 0 0.030984 0 3.928697 0 0 0.029236 0 3.950023 0 0 0.007717 0.031905 0 3.914643 0
112
+ C C64 1 0.22388867 0.47752499 0.21235680 1 0 -0.040536 0 3.649434 0 0 -0.029922 0 3.896132 0 0 -0.029934 0 3.912372 0 0 0.007748 -0.03021 0 3.885513 0
113
+ C C65 1 0.72388687 0.02247586 0.28764332 1 0 -0.040565 0 3.649544 0 0 -0.029976 0 3.896246 0 0 -0.029988 0 3.912485 0 0 0.007687 -0.030263 0 3.885625 0
114
+ C C66 1 0.77611143 0.52247503 0.78764320 1 0 -0.040549 0 3.649498 0 0 -0.029952 0 3.896194 0 0 -0.029965 0 3.912435 0 0 0.007726 -0.030239 0 3.88557 0
115
+ C C67 1 0.27611128 0.97752486 0.71235732 1 0 -0.040561 0 3.649507 0 0 -0.029969 0 3.896206 0 0 -0.029982 0 3.912444 0 0 0.007736 -0.030258 0 3.885586 0
116
+ C C68 1 0.24075216 0.40105036 0.23463549 1 0 -0.100602 0 3.723221 0 0 -0.127699 0 3.987657 0 0 -0.132927 0 4.006305 0 0 -0.088906 -0.124316 0 3.975306 0
117
+ C C69 1 0.74075299 0.09894982 0.26536493 1 0 -0.100546 0 3.723236 0 0 -0.127635 0 3.987663 0 0 -0.132862 0 4.006312 0 0 -0.088886 -0.124252 0 3.975309 0
118
+ C C70 1 0.75924991 0.59894967 0.76536451 1 0 -0.100485 0 3.723146 0 0 -0.127584 0 3.987589 0 0 -0.13281 0 4.006239 0 0 -0.088885 -0.124202 0 3.975231 0
119
+ C C71 1 0.25924908 0.90105091 0.73463618 1 0 -0.100552 0 3.723149 0 0 -0.127665 0 3.987616 0 0 -0.132889 0 4.006261 0 0 -0.088896 -0.124284 0 3.975259 0
120
+ C C72 1 0.09275928 0.32045072 0.20537030 1 0 -0.009231 0 3.707515 0 0 -0.040949 0 3.967084 0 0 -0.035276 0 3.983148 0 0 -0.067216 -0.044532 0 3.956129 0
121
+ C C73 1 0.59275851 0.17954865 0.29462952 1 0 -0.00926 0 3.70744 0 0 -0.040979 0 3.967018 0 0 -0.035307 0 3.98308 0 0 -0.067216 -0.044561 0 3.956062 0
122
+ C C74 1 0.90723886 0.67954930 0.79462970 1 0 -0.009304 0 3.707382 0 0 -0.041011 0 3.966967 0 0 -0.035339 0 3.983029 0 0 -0.067241 -0.044592 0 3.956006 0
123
+ C C75 1 0.40723963 0.82045067 0.70537079 1 0 -0.009175 0 3.707399 0 0 -0.040886 0 3.966978 0 0 -0.035215 0 3.983041 0 0 -0.067221 -0.044468 0 3.956017 0
124
+ C C76 1 0.92188632 0.31619324 0.15345276 1 0 -0.145408 0 3.822148 0 0 -0.135245 0 4.070122 0 0 -0.147443 0 4.094107 0 0 -0.025998 -0.127353 0 4.054071 0
125
+ C C77 1 0.42188324 0.18380566 0.34654682 1 0 -0.145385 0 3.8221 0 0 -0.135264 0 4.070079 0 0 -0.14746 0 4.09406 0 0 -0.026 -0.127372 0 4.05403 0
126
+ C C78 1 0.07811379 0.68380679 0.84654771 1 0 -0.145326 0 3.821997 0 0 -0.135206 0 4.070004 0 0 -0.147403 0 4.093986 0 0 -0.025969 -0.127317 0 4.05395 0
127
+ C C79 1 0.57811491 0.81619297 0.65345286 1 0 -0.145475 0 3.822182 0 0 -0.135316 0 4.070154 0 0 -0.14751 0 4.094137 0 0 -0.025999 -0.127424 0 4.0541 0
128
+ C C80 1 0.38141128 0.56100129 0.25311897 1 0 0.662752 0 3.929256 0 0 0.608304 0 4.229189 0 0 0.6437 0 4.221024 0 0 0.208948 0.584128 0 4.233785 0
129
+ C C81 1 0.88141066 0.93899906 0.24688153 1 0 0.662674 0 3.92935 0 0 0.60827 0 4.229218 0 0 0.643668 0 4.221049 0 0 0.208955 0.584093 0 4.233811 0
130
+ C C82 1 0.61859078 0.43899943 0.74688119 1 0 0.662764 0 3.929285 0 0 0.608335 0 4.229184 0 0 0.643733 0 4.221017 0 0 0.208991 0.584157 0 4.233777 0
131
+ C C83 1 0.11858945 0.06100096 0.75311847 1 0 0.662693 0 3.929394 0 0 0.608304 0 4.229235 0 0 0.643701 0 4.221065 0 0 0.20898 0.584128 0 4.23383 0
132
+ C C84 1 0.75876461 0.23328069 0.12516181 1 0 0.595487 0 3.794678 0 0 0.548163 0 4.092096 0 0 0.581621 0 4.084205 0 0 0.235879 0.525357 0 4.097265 0
133
+ C C85 1 0.25876191 0.26671670 0.37483889 1 0 0.595392 0 3.794704 0 0 0.548112 0 4.092114 0 0 0.581575 0 4.084217 0 0 0.23584 0.525305 0 4.097284 0
134
+ C C86 1 0.24123549 0.76671863 0.87483850 1 0 0.595551 0 3.794555 0 0 0.548251 0 4.091957 0 0 0.581712 0 4.084059 0 0 0.235886 0.525446 0 4.097123 0
135
+ C C87 1 0.74123623 0.73328054 0.62516281 1 0 0.595559 0 3.794866 0 0 0.548231 0 4.092285 0 0 0.581689 0 4.084395 0 0 0.235901 0.525422 0 4.097454 0
136
+ C C88 1 0.54754975 0.30836890 0.05118026 1 0 0.599486 0 3.778185 0 0 0.549229 0 4.079577 0 0 0.582345 0 4.072283 0 0 0.239088 0.526687 0 4.084291 0
137
+ C C89 1 0.04755584 0.19162904 0.44881782 1 0 0.599422 0 3.778037 0 0 0.549239 0 4.079365 0 0 0.582361 0 4.072068 0 0 0.239121 0.526694 0 4.08408 0
138
+ C C90 1 0.45245232 0.69163182 0.94881990 1 0 0.599523 0 3.778236 0 0 0.54927 0 4.079622 0 0 0.582388 0 4.072327 0 0 0.239099 0.526728 0 4.084335 0
139
+ C C91 1 0.95245995 0.80836678 0.55117790 1 0 0.599534 0 3.778405 0 0 0.549298 0 4.079767 0 0 0.582415 0 4.072471 0 0 0.239115 0.526756 0 4.084483 0
140
+ C C92 1 0.36333190 0.96563110 0.10621889 1 0 0.132227 0 3.710041 0 0 0.104941 0 3.956751 0 0 0.111923 0 3.976497 0 0 0.044509 0.100461 0 3.943158 0
141
+ C C93 1 0.86333143 0.53437064 0.39378100 1 0 0.132235 0 3.709987 0 0 0.104917 0 3.956694 0 0 0.111897 0 3.976438 0 0 0.044505 0.100438 0 3.943107 0
142
+ C C94 1 0.63666820 0.03436962 0.89378033 1 0 0.132236 0 3.709958 0 0 0.104937 0 3.956645 0 0 0.111917 0 3.976387 0 0 0.044513 0.100457 0 3.943053 0
143
+ C C95 1 0.13666672 0.46563008 0.60621916 1 0 0.132215 0 3.710011 0 0 0.104929 0 3.956696 0 0 0.111902 0 3.976438 0 0 0.044496 0.100451 0 3.943101 0
144
+ C C96 1 0.26703324 0.01316467 0.06523998 1 0 -0.147157 0 3.676181 0 0 -0.164778 0 3.920923 0 0 -0.172788 0 3.941922 0 0 -0.079748 -0.159455 0 3.906636 0
145
+ C C97 1 0.76703364 0.48683621 0.43475965 1 0 -0.147239 0 3.675991 0 0 -0.164851 0 3.920728 0 0 -0.172857 0 3.941723 0 0 -0.079769 -0.159523 0 3.906432 0
146
+ C C98 1 0.73296687 0.98683604 0.93475924 1 0 -0.147239 0 3.676011 0 0 -0.16486 0 3.920761 0 0 -0.172871 0 3.941758 0 0 -0.079789 -0.159535 0 3.906468 0
147
+ C C99 1 0.23296647 0.51316451 0.56524051 1 0 -0.147193 0 3.676025 0 0 -0.164795 0 3.920788 0 0 -0.172806 0 3.94179 0 0 -0.07979 -0.15947 0 3.906492 0
148
+ C C100 1 0.05610167 0.97579191 0.02201050 1 0 0.102197 0 3.726406 0 0 0.11436 0 3.953278 0 0 0.118464 0 3.974914 0 0 0.015478 0.111819 0 3.938389 0
149
+ C C101 1 0.55610056 0.52420893 0.47798977 1 0 0.102281 0 3.726329 0 0 0.11447 0 3.953187 0 0 0.118574 0 3.974824 0 0 0.01551 0.11193 0 3.9383 0
150
+ C C102 1 0.94390040 0.02420881 0.97798919 1 0 0.102274 0 3.726294 0 0 0.114438 0 3.953154 0 0 0.118542 0 3.974788 0 0 0.015509 0.111896 0 3.938265 0
151
+ C C103 1 0.44389955 0.47579179 0.52201040 1 0 0.102266 0 3.726295 0 0 0.114365 0 3.953226 0 0 0.118468 0 3.974864 0 0 0.015544 0.111822 0 3.938338 0
152
+ C C104 1 0.95657308 0.88985645 0.02262918 1 0 -0.154566 0 3.684506 0 0 -0.175432 0 3.938035 0 0 -0.183727 0 3.959152 0 0 -0.08475 -0.169914 0 3.923681 0
153
+ C C105 1 0.45657254 0.61014395 0.47737083 1 0 -0.154593 0 3.684599 0 0 -0.17549 0 3.93811 0 0 -0.183788 0 3.959229 0 0 -0.084771 -0.169973 0 3.923759 0
154
+ C C106 1 0.04342899 0.11014426 0.97737004 1 0 -0.1546 0 3.684527 0 0 -0.17546 0 3.938054 0 0 -0.183757 0 3.959173 0 0 -0.084774 -0.169943 0 3.923703 0
155
+ C C107 1 0.54342757 0.38985607 0.52262964 1 0 -0.154662 0 3.684604 0 0 -0.175524 0 3.938123 0 0 -0.183821 0 3.959243 0 0 -0.084796 -0.170008 0 3.923772 0
156
+ C C108 1 0.06309990 0.84694771 0.06526885 1 0 0.145275 0 3.711335 0 0 0.111712 0 3.969872 0 0 0.119924 0 3.987154 0 0 0.044637 0.106285 0 3.958044 0
157
+ C C109 1 0.56309996 0.65305313 0.43473141 1 0 0.145244 0 3.71137 0 0 0.111665 0 3.969934 0 0 0.119879 0 3.987215 0 0 0.044626 0.106239 0 3.958107 0
158
+ C C110 1 0.93690217 0.15305300 0.93473084 1 0 0.145233 0 3.711323 0 0 0.111662 0 3.969872 0 0 0.119875 0 3.987153 0 0 0.044628 0.106236 0 3.958044 0
159
+ C C111 1 0.43690014 0.34694759 0.56526875 1 0 0.145338 0 3.711302 0 0 0.111758 0 3.96986 0 0 0.119972 0 3.987139 0 0 0.04463 0.106332 0 3.958032 0
160
+ N N112 1 0.26298971 0.88396078 0.10697716 1 0 -0.349854 0 3.254222 0 0 -0.271964 0 3.517477 0 0 -0.292682 0 3.535477 0 0 -0.328253 -0.257753 0 3.504859 0
161
+ N N113 1 0.76298981 0.61604019 0.39302306 1 0 -0.349767 0 3.25422 0 0 -0.271876 0 3.517488 0 0 -0.292596 0 3.535489 0 0 -0.328221 -0.257667 0 3.504873 0
162
+ N N114 1 0.73701235 0.11603994 0.89302301 1 0 -0.349781 0 3.254163 0 0 -0.271899 0 3.517428 0 0 -0.292617 0 3.535428 0 0 -0.328227 -0.257689 0 3.50481 0
163
+ N N115 1 0.23701030 0.38395983 0.60697694 1 0 -0.349823 0 3.254141 0 0 -0.271946 0 3.517413 0 0 -0.292666 0 3.535415 0 0 -0.32823 -0.257736 0 3.504793 0
164
+ O O116 1 0.32049492 0.66839926 0.12107767 1 0 -0.607619 0 1.925737 0 0 -0.544363 0 2.16163 0 0 -0.575915 0 2.154037 0 0 -0.309015 -0.521781 0 2.165826 0
165
+ O O117 1 0.82049659 0.83160105 0.37892237 1 0 -0.607631 0 1.925711 0 0 -0.544369 0 2.161603 0 0 -0.575924 0 2.154014 0 0 -0.309011 -0.521788 0 2.165798 0
166
+ O O118 1 0.67950519 0.33160146 0.87892296 1 0 -0.607622 0 1.925692 0 0 -0.544367 0 2.16158 0 0 -0.575921 0 2.153992 0 0 -0.309019 -0.521786 0 2.165776 0
167
+ O O119 1 0.17950744 0.16839827 0.62107652 1 0 -0.607652 0 1.925722 0 0 -0.544406 0 2.161629 0 0 -0.575955 0 2.154031 0 0 -0.309019 -0.521825 0 2.165825 0
168
+ O O120 1 0.08504420 0.69744340 0.21411877 1 0 -0.641434 0 2.042573 0 0 -0.566935 0 2.295824 0 0 -0.599276 0 2.284263 0 0 -0.311017 -0.544007 0 2.302876 0
169
+ O O121 1 0.58504434 0.80255605 0.28588070 1 0 -0.641402 0 2.042501 0 0 -0.566906 0 2.295763 0 0 -0.599242 0 2.284197 0 0 -0.311005 -0.543978 0 2.302812 0
170
+ O O122 1 0.91495394 0.30255592 0.78588107 1 0 -0.6414 0 2.042529 0 0 -0.566903 0 2.295781 0 0 -0.599227 0 2.28419 0 0 -0.310999 -0.543976 0 2.302831 0
171
+ O O123 1 0.41495577 0.19744327 0.71411867 1 0 -0.64146 0 2.042506 0 0 -0.566971 0 2.295777 0 0 -0.59932 0 2.284237 0 0 -0.311042 -0.544043 0 2.30283 0
172
+ O O124 1 0.61352910 0.56645635 0.23370667 1 0 -0.613004 0 2.030304 0 0 -0.547686 0 2.282091 0 0 -0.58033 0 2.275897 0 0 -0.303171 -0.524358 0 2.28529 0
173
+ O O125 1 0.11352827 0.93354452 0.26629311 1 0 -0.612936 0 2.030347 0 0 -0.547625 0 2.282111 0 0 -0.58027 0 2.275918 0 0 -0.303144 -0.524296 0 2.285309 0
174
+ O O126 1 0.38647101 0.43354436 0.76629302 1 0 -0.612993 0 2.030265 0 0 -0.547684 0 2.282042 0 0 -0.58033 0 2.275849 0 0 -0.30317 -0.524354 0 2.285238 0
175
+ O O127 1 0.88647183 0.06645550 0.73370642 1 0 -0.612955 0 2.030362 0 0 -0.54764 0 2.2821 0 0 -0.580291 0 2.275917 0 0 -0.303161 -0.524301 0 2.285271 0
176
+ O O128 1 0.27976568 0.61505811 0.30645588 1 0 -0.646508 0 2.03096 0 0 -0.584155 0 2.288234 0 0 -0.615836 0 2.278515 0 0 -0.317908 -0.561321 0 2.293844 0
177
+ O O129 1 0.77976504 0.88494148 0.19354401 1 0 -0.64649 0 2.030999 0 0 -0.584145 0 2.288242 0 0 -0.615826 0 2.278522 0 0 -0.317923 -0.561311 0 2.293852 0
178
+ O O130 1 0.72023638 0.38494191 0.69354459 1 0 -0.646517 0 2.031031 0 0 -0.584165 0 2.288281 0 0 -0.615847 0 2.278562 0 0 -0.317947 -0.561332 0 2.293891 0
179
+ O O131 1 0.22023506 0.11505785 0.80645536 1 0 -0.646515 0 2.031048 0 0 -0.584183 0 2.288289 0 0 -0.615863 0 2.278568 0 0 -0.317949 -0.56135 0 2.293899 0
180
+ O O132 1 0.76449276 0.16268794 0.14062558 1 0 -0.489819 0 1.950469 0 0 -0.451593 0 2.168096 0 0 -0.470451 0 2.162291 0 0 -0.257732 -0.438845 0 2.171935 0
181
+ O O133 1 0.26449653 0.33731295 0.35937499 1 0 -0.489856 0 1.950422 0 0 -0.451609 0 2.167995 0 0 -0.470479 0 2.162202 0 0 -0.257723 -0.438864 0 2.171836 0
182
+ O O134 1 0.23550538 0.83731348 0.85937474 1 0 -0.489866 0 1.950363 0 0 -0.451635 0 2.167966 0 0 -0.470506 0 2.162176 0 0 -0.257723 -0.438887 0 2.171803 0
183
+ O O135 1 0.73550749 0.66268778 0.64062659 1 0 -0.489884 0 1.950504 0 0 -0.451658 0 2.168134 0 0 -0.470519 0 2.162334 0 0 -0.257748 -0.438909 0 2.171974 0
184
+ O O136 1 0.57433117 0.23494799 0.07699883 1 0 -0.384033 0 2.258688 0 0 -0.317132 0 2.494903 0 0 -0.33882 0 2.487581 0 0 -0.139801 -0.302237 0 2.499607 0
185
+ O O137 1 0.07433009 0.26505138 0.42300099 1 0 -0.383802 0 2.258693 0 0 -0.317003 0 2.494935 0 0 -0.338698 0 2.487618 0 0 -0.139737 -0.3021 0 2.499631 0
186
+ O O138 1 0.42566894 0.76505204 0.92300117 1 0 -0.384036 0 2.258734 0 0 -0.317135 0 2.494933 0 0 -0.338824 0 2.487611 0 0 -0.139785 -0.302239 0 2.499635 0
187
+ O O139 1 0.92566609 0.73494795 0.57699932 1 0 -0.384047 0 2.258863 0 0 -0.317137 0 2.495055 0 0 -0.338833 0 2.487741 0 0 -0.139802 -0.30224 0 2.499759 0
188
+ O O140 1 0.37046403 0.30153358 0.01138318 1 0 -0.471178 0 1.936286 0 0 -0.432524 0 2.152516 0 0 -0.450731 0 2.146498 0 0 -0.249704 -0.420317 0 2.156579 0
189
+ O O141 1 0.87045424 0.19846459 0.48861813 1 0 -0.471256 0 1.935985 0 0 -0.43259 0 2.152157 0 0 -0.450795 0 2.146128 0 0 -0.249773 -0.420384 0 2.156222 0
190
+ O O142 1 0.62953412 0.69846644 0.98861729 1 0 -0.471212 0 1.936269 0 0 -0.432578 0 2.152516 0 0 -0.450786 0 2.146497 0 0 -0.249745 -0.420372 0 2.156579 0
191
+ O O143 1 0.12952626 0.80153335 0.51138516 1 0 -0.471144 0 1.936543 0 0 -0.432525 0 2.152797 0 0 -0.450725 0 2.14677 0 0 -0.249713 -0.42032 0 2.156861 0
qmof_database/relaxed_structures/qmof-a2d95c3.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H12C24O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.42016625
5
+ _cell_length_b 18.42016459
6
+ _cell_length_c 18.42016990
7
+ _cell_angle_alpha 60.00003374
8
+ _cell_angle_beta 60.00005245
9
+ _cell_angle_gamma 60.00005455
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H12C24O13
12
+ _chemical_formula_sum 'Zn8 H24 C48 O26'
13
+ _cell_volume 4419.42886587
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 0.70648470 0.70648353 0.88054944 1 0 1.163358 0 1.84401 0 0 0.997521 0 2.329332 0 0 1.046588 0 2.260405 0 0 0.671119 0.962834 0 2.377207 0
49
+ Zn Zn1 1 0.70648401 0.88054960 0.70648376 1 0 1.163371 0 1.843987 0 0 0.997536 0 2.329302 0 0 1.046605 0 2.260374 0 0 0.671122 0.962845 0 2.37716 0
50
+ Zn Zn2 1 0.88055015 0.70648343 0.70648380 1 0 1.163326 0 1.84407 0 0 0.997486 0 2.3294 0 0 1.046554 0 2.260471 0 0 0.67111 0.962798 0 2.377261 0
51
+ Zn Zn3 1 0.70648435 0.70648213 0.70648242 1 0 1.163332 0 1.844049 0 0 0.997494 0 2.329379 0 0 1.04656 0 2.260452 0 0 0.671102 0.962795 0 2.377256 0
52
+ Zn Zn4 1 0.29351778 0.29351563 0.11944948 1 0 1.163305 0 1.844076 0 0 0.997452 0 2.3294 0 0 1.046522 0 2.260473 0 0 0.67113 0.962792 0 2.377283 0
53
+ Zn Zn5 1 0.29351707 0.11944926 0.29351582 1 0 1.163304 0 1.844084 0 0 0.997451 0 2.329409 0 0 1.046522 0 2.260481 0 0 0.67108 0.962737 0 2.377263 0
54
+ Zn Zn6 1 0.29351868 0.29351649 0.29351650 1 0 1.163233 0 1.844159 0 0 0.997364 0 2.329506 0 0 1.046434 0 2.260578 0 0 0.671103 0.962732 0 2.377396 0
55
+ Zn Zn7 1 0.11945341 0.29351465 0.29351512 1 0 1.163317 0 1.84404 0 0 0.997471 0 2.329369 0 0 1.046538 0 2.260443 0 0 0.671058 0.96276 0 2.377207 0
56
+ H H8 1 0.54830800 0.83515545 0.06822822 1 0 0.107787 0 0.935232 0 0 0.117782 0 0.991075 0 0 0.121283 0 0.989211 0 0 0.109451 0.115273 0 0.992462 0
57
+ H H9 1 0.54830839 0.06822826 0.83515510 1 0 0.10778 0 0.935266 0 0 0.117775 0 0.991112 0 0 0.121275 0 0.989248 0 0 0.109438 0.115255 0 0.992498 0
58
+ H H10 1 0.06822939 0.54830713 0.54830681 1 0 0.107815 0 0.935199 0 0 0.117824 0 0.991033 0 0 0.121325 0 0.989169 0 0 0.109441 0.115299 0 0.992426 0
59
+ H H11 1 0.83515644 0.54830691 0.54830704 1 0 0.107841 0 0.935161 0 0 0.117848 0 0.990993 0 0 0.121349 0 0.989129 0 0 0.109447 0.115326 0 0.992382 0
60
+ H H12 1 0.54830859 0.54830849 0.83515513 1 0 0.1078 0 0.935203 0 0 0.117795 0 0.991047 0 0 0.121296 0 0.989182 0 0 0.109449 0.115272 0 0.99244 0
61
+ H H13 1 0.54830809 0.54830818 0.06822820 1 0 0.107795 0 0.935236 0 0 0.117789 0 0.991085 0 0 0.12129 0 0.98922 0 0 0.10944 0.115255 0 0.992479 0
62
+ H H14 1 0.06822862 0.83515590 0.54830750 1 0 0.107803 0 0.935192 0 0 0.117808 0 0.991026 0 0 0.121309 0 0.989162 0 0 0.109452 0.11529 0 0.992411 0
63
+ H H15 1 0.83515564 0.06822934 0.54830767 1 0 0.107792 0 0.935207 0 0 0.117797 0 0.991043 0 0 0.121298 0 0.989179 0 0 0.109446 0.115278 0 0.99243 0
64
+ H H16 1 0.54830811 0.06822805 0.54830825 1 0 0.107802 0 0.935236 0 0 0.117797 0 0.991084 0 0 0.121298 0 0.989219 0 0 0.109458 0.11528 0 0.992477 0
65
+ H H17 1 0.54830790 0.83515525 0.54830830 1 0 0.107794 0 0.935227 0 0 0.117793 0 0.991065 0 0 0.121295 0 0.9892 0 0 0.109429 0.115269 0 0.992453 0
66
+ H H18 1 0.06822887 0.54830762 0.83515632 1 0 0.107798 0 0.935225 0 0 0.117805 0 0.991057 0 0 0.121305 0 0.989193 0 0 0.109444 0.115278 0 0.992449 0
67
+ H H19 1 0.83515649 0.54830708 0.06822895 1 0 0.107804 0 0.935214 0 0 0.11781 0 0.991045 0 0 0.121311 0 0.989182 0 0 0.109459 0.115291 0 0.992438 0
68
+ H H20 1 0.45169277 0.16484417 0.93177070 1 0 0.107796 0 0.935227 0 0 0.117804 0 0.99106 0 0 0.121305 0 0.989196 0 0 0.109439 0.115281 0 0.992446 0
69
+ H H21 1 0.45169207 0.93177105 0.16484382 1 0 0.107803 0 0.935215 0 0 0.11781 0 0.991048 0 0 0.121311 0 0.989184 0 0 0.109454 0.115289 0 0.992433 0
70
+ H H22 1 0.16484478 0.45169208 0.45169122 1 0 0.107796 0 0.935244 0 0 0.117788 0 0.991092 0 0 0.121289 0 0.989227 0 0 0.109452 0.11527 0 0.992488 0
71
+ H H23 1 0.93177214 0.45169109 0.45169211 1 0 0.107796 0 0.935235 0 0 0.117788 0 0.991082 0 0 0.121289 0 0.989218 0 0 0.10945 0.115268 0 0.992475 0
72
+ H H24 1 0.93177186 0.45169196 0.16484459 1 0 0.107793 0 0.935224 0 0 0.11779 0 0.991065 0 0 0.12129 0 0.989202 0 0 0.109448 0.11527 0 0.99246 0
73
+ H H25 1 0.16484500 0.45169218 0.93177130 1 0 0.10777 0 0.935249 0 0 0.117771 0 0.991088 0 0 0.121272 0 0.989223 0 0 0.109422 0.115245 0 0.992483 0
74
+ H H26 1 0.45169220 0.16484371 0.45169261 1 0 0.107816 0 0.935196 0 0 0.117824 0 0.991026 0 0 0.121325 0 0.989162 0 0 0.109459 0.115312 0 0.992421 0
75
+ H H27 1 0.45169230 0.93177122 0.45169266 1 0 0.1078 0 0.935217 0 0 0.117808 0 0.991051 0 0 0.121308 0 0.989187 0 0 0.109441 0.115279 0 0.99244 0
76
+ H H28 1 0.16484413 0.93177146 0.45169191 1 0 0.107787 0 0.935223 0 0 0.117793 0 0.991056 0 0 0.121294 0 0.989193 0 0 0.109445 0.115275 0 0.992443 0
77
+ H H29 1 0.93177170 0.16484436 0.45169209 1 0 0.107789 0 0.93522 0 0 0.117785 0 0.991063 0 0 0.121286 0 0.989199 0 0 0.109449 0.115265 0 0.992451 0
78
+ H H30 1 0.45169258 0.45169262 0.16484378 1 0 0.107825 0 0.935164 0 0 0.117833 0 0.990994 0 0 0.121334 0 0.98913 0 0 0.109445 0.115309 0 0.992392 0
79
+ H H31 1 0.45169307 0.45169293 0.93177072 1 0 0.107794 0 0.935191 0 0 0.117797 0 0.99103 0 0 0.121298 0 0.989166 0 0 0.109444 0.115278 0 0.992425 0
80
+ C C32 1 0.61101057 0.88898931 0.88898891 1 0 0.676996 0 3.873455 0 0 0.629763 0 4.156781 0 0 0.6656 0 4.149465 0 0 0.229028 0.605384 0 4.160876 0
81
+ C C33 1 0.88899152 0.61101053 0.61100980 1 0 0.67703 0 3.873348 0 0 0.62985 0 4.156588 0 0 0.665688 0 4.14927 0 0 0.229062 0.605464 0 4.160677 0
82
+ C C34 1 0.61101136 0.61101126 0.88899022 1 0 0.676994 0 3.873469 0 0 0.629783 0 4.156761 0 0 0.66562 0 4.149446 0 0 0.229041 0.605396 0 4.160843 0
83
+ C C35 1 0.88898952 0.88898953 0.61100982 1 0 0.677007 0 3.873468 0 0 0.629782 0 4.156782 0 0 0.665621 0 4.149465 0 0 0.229029 0.605405 0 4.160881 0
84
+ C C36 1 0.61101067 0.88899056 0.61101107 1 0 0.676918 0 3.873572 0 0 0.629697 0 4.156886 0 0 0.665534 0 4.149572 0 0 0.229008 0.605313 0 4.160976 0
85
+ C C37 1 0.88898999 0.61101001 0.88898964 1 0 0.676968 0 3.87353 0 0 0.629769 0 4.156801 0 0 0.665605 0 4.149488 0 0 0.229027 0.605388 0 4.160895 0
86
+ C C38 1 0.38899042 0.11101054 0.11100934 1 0 0.676961 0 3.873512 0 0 0.629788 0 4.15674 0 0 0.665625 0 4.149426 0 0 0.229042 0.605411 0 4.160832 0
87
+ C C39 1 0.11101055 0.38898823 0.38898845 1 0 0.67693 0 3.873464 0 0 0.629741 0 4.156729 0 0 0.665577 0 4.149418 0 0 0.229052 0.605373 0 4.16082 0
88
+ C C40 1 0.11101227 0.38898893 0.11100995 1 0 0.676936 0 3.873512 0 0 0.629715 0 4.156824 0 0 0.665551 0 4.149512 0 0 0.229047 0.605341 0 4.160916 0
89
+ C C41 1 0.38898997 0.11100894 0.38898918 1 0 0.676935 0 3.873554 0 0 0.629741 0 4.156816 0 0 0.665578 0 4.1495 0 0 0.22901 0.605367 0 4.160905 0
90
+ C C42 1 0.11101210 0.11100986 0.38898910 1 0 0.676938 0 3.873516 0 0 0.629763 0 4.156766 0 0 0.665602 0 4.149451 0 0 0.229064 0.605379 0 4.160861 0
91
+ C C43 1 0.38899035 0.38898930 0.11100870 1 0 0.676995 0 3.873485 0 0 0.629803 0 4.156743 0 0 0.66564 0 4.149427 0 0 0.229051 0.605448 0 4.160839 0
92
+ C C44 1 0.55363939 0.94635966 0.94635986 1 0 -0.056585 0 3.747482 0 0 -0.035695 0 3.980547 0 0 -0.044021 0 4.005244 0 0 -0.013858 -0.03012 0 3.963782 0
93
+ C C45 1 0.94636005 0.55363969 0.55363885 1 0 -0.056647 0 3.747343 0 0 -0.035771 0 3.980412 0 0 -0.044096 0 4.005108 0 0 -0.01391 -0.030193 0 3.963628 0
94
+ C C46 1 0.55364068 0.55364056 0.94635917 1 0 -0.056649 0 3.747496 0 0 -0.035765 0 3.980565 0 0 -0.04409 0 4.00526 0 0 -0.013909 -0.03019 0 3.963776 0
95
+ C C47 1 0.94636033 0.94636037 0.55363954 1 0 -0.056618 0 3.747495 0 0 -0.035726 0 3.98056 0 0 -0.044054 0 4.005257 0 0 -0.013843 -0.030153 0 3.963797 0
96
+ C C48 1 0.55363992 0.94635920 0.55364075 1 0 -0.056611 0 3.747552 0 0 -0.035729 0 3.980622 0 0 -0.044055 0 4.005319 0 0 -0.01388 -0.030153 0 3.963847 0
97
+ C C49 1 0.94636066 0.55363912 0.94636062 1 0 -0.056617 0 3.747365 0 0 -0.035734 0 3.980428 0 0 -0.044062 0 4.005126 0 0 -0.013869 -0.030164 0 3.963658 0
98
+ C C50 1 0.44636075 0.05363934 0.05363905 1 0 -0.056608 0 3.747372 0 0 -0.035734 0 3.980429 0 0 -0.044062 0 4.005128 0 0 -0.013881 -0.030166 0 3.963667 0
99
+ C C51 1 0.05364085 0.44635898 0.44635941 1 0 -0.056633 0 3.747562 0 0 -0.035757 0 3.980625 0 0 -0.044082 0 4.005322 0 0 -0.013902 -0.030195 0 3.96387 0
100
+ C C52 1 0.05364061 0.44635992 0.05364030 1 0 -0.056657 0 3.747469 0 0 -0.035771 0 3.980543 0 0 -0.044098 0 4.00524 0 0 -0.013904 -0.030209 0 3.963785 0
101
+ C C53 1 0.44636018 0.05363975 0.44636016 1 0 -0.056557 0 3.747428 0 0 -0.035674 0 3.980483 0 0 -0.043999 0 4.00518 0 0 -0.013862 -0.030107 0 3.963721 0
102
+ C C54 1 0.05363999 0.05363989 0.44636005 1 0 -0.056577 0 3.747525 0 0 -0.035702 0 3.980576 0 0 -0.044029 0 4.005273 0 0 -0.013845 -0.03013 0 3.963814 0
103
+ C C55 1 0.44636080 0.44636086 0.05363975 1 0 -0.056607 0 3.747541 0 0 -0.03573 0 3.980604 0 0 -0.044055 0 4.0053 0 0 -0.013871 -0.030175 0 3.963855 0
104
+ C C56 1 0.52668789 0.90739655 0.03922625 1 0 -0.068108 0 3.734489 0 0 -0.092267 0 3.983815 0 0 -0.093566 0 4.005426 0 0 -0.078901 -0.0913 0 3.969083 0
105
+ C C57 1 0.52668871 0.03922645 0.90739573 1 0 -0.068061 0 3.734456 0 0 -0.092215 0 3.983774 0 0 -0.093513 0 4.005386 0 0 -0.078871 -0.091247 0 3.969038 0
106
+ C C58 1 0.03922769 0.52668755 0.52668714 1 0 -0.068132 0 3.734219 0 0 -0.092305 0 3.983559 0 0 -0.093606 0 4.005172 0 0 -0.0789 -0.091341 0 3.968829 0
107
+ C C59 1 0.90739845 0.52668775 0.52668739 1 0 -0.068198 0 3.734364 0 0 -0.092372 0 3.983703 0 0 -0.093672 0 4.005316 0 0 -0.078939 -0.091406 0 3.968966 0
108
+ C C60 1 0.52668935 0.52668923 0.90739709 1 0 -0.068085 0 3.734466 0 0 -0.092242 0 3.983793 0 0 -0.09354 0 4.005405 0 0 -0.078893 -0.091283 0 3.96906 0
109
+ C C61 1 0.52668876 0.52668884 0.03922622 1 0 -0.068064 0 3.734351 0 0 -0.092218 0 3.983672 0 0 -0.093516 0 4.005284 0 0 -0.078891 -0.091259 0 3.968938 0
110
+ C C62 1 0.03922623 0.90739791 0.52668783 1 0 -0.068088 0 3.73446 0 0 -0.092256 0 3.983784 0 0 -0.093554 0 4.005397 0 0 -0.078895 -0.091283 0 3.969049 0
111
+ C C63 1 0.90739763 0.03922695 0.52668802 1 0 -0.068056 0 3.734438 0 0 -0.092225 0 3.983759 0 0 -0.093523 0 4.005372 0 0 -0.078875 -0.091255 0 3.969027 0
112
+ C C64 1 0.52668853 0.03922635 0.52668858 1 0 -0.068066 0 3.73442 0 0 -0.092219 0 3.983741 0 0 -0.093517 0 4.005352 0 0 -0.078881 -0.091254 0 3.969017 0
113
+ C C65 1 0.52668875 0.90739620 0.52668930 1 0 -0.068042 0 3.734413 0 0 -0.092197 0 3.983731 0 0 -0.093495 0 4.005342 0 0 -0.078858 -0.091233 0 3.968993 0
114
+ C C66 1 0.03922707 0.52668793 0.90739695 1 0 -0.068094 0 3.734411 0 0 -0.092267 0 3.983739 0 0 -0.093565 0 4.005352 0 0 -0.078894 -0.091302 0 3.969007 0
115
+ C C67 1 0.90739734 0.52668783 0.03922700 1 0 -0.068046 0 3.734368 0 0 -0.092215 0 3.983691 0 0 -0.093513 0 4.005303 0 0 -0.078878 -0.091249 0 3.968962 0
116
+ C C68 1 0.47331170 0.09260299 0.96077267 1 0 -0.068124 0 3.7344 0 0 -0.0923 0 3.983728 0 0 -0.093598 0 4.00534 0 0 -0.078909 -0.091329 0 3.968991 0
117
+ C C69 1 0.47331196 0.96077309 0.09260252 1 0 -0.068059 0 3.734389 0 0 -0.092229 0 3.983713 0 0 -0.093527 0 4.005325 0 0 -0.078877 -0.091255 0 3.968976 0
118
+ C C70 1 0.09260384 0.47331123 0.47331020 1 0 -0.068011 0 3.734384 0 0 -0.092163 0 3.983708 0 0 -0.093461 0 4.005321 0 0 -0.078842 -0.091201 0 3.968991 0
119
+ C C71 1 0.96077461 0.47331035 0.47331111 1 0 -0.06802 0 3.734316 0 0 -0.092173 0 3.983642 0 0 -0.09347 0 4.005253 0 0 -0.078847 -0.091207 0 3.968917 0
120
+ C C72 1 0.96077442 0.47331134 0.09260330 1 0 -0.068111 0 3.734454 0 0 -0.092274 0 3.983785 0 0 -0.093571 0 4.005396 0 0 -0.078915 -0.091309 0 3.969063 0
121
+ C C73 1 0.09260416 0.47331143 0.96077325 1 0 -0.068005 0 3.734379 0 0 -0.092164 0 3.983702 0 0 -0.093462 0 4.005314 0 0 -0.078851 -0.0912 0 3.968976 0
122
+ C C74 1 0.47331199 0.09260231 0.47331228 1 0 -0.068176 0 3.73448 0 0 -0.092352 0 3.983808 0 0 -0.093651 0 4.00542 0 0 -0.078938 -0.091387 0 3.96909 0
123
+ C C75 1 0.47331189 0.96077292 0.47331234 1 0 -0.068118 0 3.73436 0 0 -0.092295 0 3.983691 0 0 -0.093593 0 4.005302 0 0 -0.0789 -0.091326 0 3.968955 0
124
+ C C76 1 0.09260331 0.96077393 0.47331156 1 0 -0.068089 0 3.734483 0 0 -0.092257 0 3.983808 0 0 -0.093555 0 4.00542 0 0 -0.078899 -0.091287 0 3.969075 0
125
+ C C77 1 0.96077408 0.09260342 0.47331109 1 0 -0.068094 0 3.734505 0 0 -0.092254 0 3.983834 0 0 -0.093552 0 4.005446 0 0 -0.078907 -0.091287 0 3.969102 0
126
+ C C78 1 0.47331213 0.47331219 0.09260183 1 0 -0.068157 0 3.734471 0 0 -0.09233 0 3.983799 0 0 -0.09363 0 4.005412 0 0 -0.078926 -0.091365 0 3.96908 0
127
+ C C79 1 0.47331272 0.47331258 0.96077270 1 0 -0.068054 0 3.734406 0 0 -0.092221 0 3.983729 0 0 -0.093521 0 4.005343 0 0 -0.078884 -0.091252 0 3.969006 0
128
+ O O80 1 0.75000062 0.74999949 0.74999969 1 0 -1.196467 0 2.058638 0 0 -1.058041 0 2.496761 0 0 -1.100652 0 2.438789 0 0 -0.571842 -1.027964 0 2.535887 0
129
+ O O81 1 0.25000271 0.24999944 0.24999923 1 0 -1.196412 0 2.058742 0 0 -1.057945 0 2.496804 0 0 -1.100562 0 2.438841 0 0 -0.571809 -1.027872 0 2.535938 0
130
+ O O82 1 0.63316702 0.80498066 0.92868436 1 0 -0.637978 0 2.06202 0 0 -0.566901 0 2.324616 0 0 -0.595664 0 2.305906 0 0 -0.31418 -0.546882 0 2.336934 0
131
+ O O83 1 0.63316708 0.92868422 0.80498101 1 0 -0.637981 0 2.062031 0 0 -0.5669 0 2.324623 0 0 -0.595663 0 2.305912 0 0 -0.314181 -0.546881 0 2.336935 0
132
+ O O84 1 0.92868408 0.63316688 0.63316671 1 0 -0.637941 0 2.0621 0 0 -0.566883 0 2.324671 0 0 -0.595645 0 2.30596 0 0 -0.314169 -0.54688 0 2.336997 0
133
+ O O85 1 0.80498058 0.63316682 0.63316667 1 0 -0.638028 0 2.061859 0 0 -0.566965 0 2.324424 0 0 -0.595729 0 2.305713 0 0 -0.314242 -0.546956 0 2.336746 0
134
+ O O86 1 0.63316861 0.63316745 0.80497966 1 0 -0.637962 0 2.061999 0 0 -0.566895 0 2.324588 0 0 -0.595658 0 2.305879 0 0 -0.314196 -0.546888 0 2.33691 0
135
+ O O87 1 0.63316784 0.63316773 0.92868368 1 0 -0.637984 0 2.06207 0 0 -0.566918 0 2.324653 0 0 -0.595679 0 2.305942 0 0 -0.314206 -0.546915 0 2.336976 0
136
+ O O88 1 0.92868442 0.80498097 0.63316672 1 0 -0.637986 0 2.062038 0 0 -0.566919 0 2.324635 0 0 -0.595682 0 2.305924 0 0 -0.314192 -0.546901 0 2.336953 0
137
+ O O89 1 0.80498097 0.92868444 0.63316669 1 0 -0.637986 0 2.062012 0 0 -0.566909 0 2.324601 0 0 -0.595672 0 2.30589 0 0 -0.314186 -0.546892 0 2.336919 0
138
+ O O90 1 0.63316679 0.92868397 0.63316797 1 0 -0.637943 0 2.0621 0 0 -0.566876 0 2.324695 0 0 -0.595638 0 2.305985 0 0 -0.314171 -0.546867 0 2.337016 0
139
+ O O91 1 0.63316889 0.80497935 0.63316730 1 0 -0.63795 0 2.061988 0 0 -0.56687 0 2.324568 0 0 -0.595635 0 2.305861 0 0 -0.314188 -0.546854 0 2.336885 0
140
+ O O92 1 0.92868478 0.63316646 0.80498107 1 0 -0.637959 0 2.06205 0 0 -0.566889 0 2.324621 0 0 -0.595651 0 2.305913 0 0 -0.314168 -0.546877 0 2.336941 0
141
+ O O93 1 0.80498083 0.63316700 0.92868506 1 0 -0.637976 0 2.062024 0 0 -0.566908 0 2.324598 0 0 -0.595671 0 2.305889 0 0 -0.314196 -0.546898 0 2.336922 0
142
+ O O94 1 0.36683429 0.19501842 0.07131456 1 0 -0.637942 0 2.062105 0 0 -0.566877 0 2.324667 0 0 -0.59564 0 2.305957 0 0 -0.314156 -0.546861 0 2.336984 0
143
+ O O95 1 0.36683401 0.07131464 0.19501858 1 0 -0.637965 0 2.061964 0 0 -0.566906 0 2.324523 0 0 -0.595669 0 2.305814 0 0 -0.314188 -0.546883 0 2.336828 0
144
+ O O96 1 0.19502119 0.36683162 0.36683158 1 0 -0.637935 0 2.061984 0 0 -0.56687 0 2.324562 0 0 -0.595634 0 2.305853 0 0 -0.314186 -0.546861 0 2.336891 0
145
+ O O97 1 0.07131737 0.36683126 0.36683154 1 0 -0.637932 0 2.062003 0 0 -0.566873 0 2.324573 0 0 -0.595634 0 2.305865 0 0 -0.314191 -0.546854 0 2.33688 0
146
+ O O98 1 0.07131672 0.36683173 0.19501984 1 0 -0.637916 0 2.061963 0 0 -0.56684 0 2.324551 0 0 -0.595602 0 2.305843 0 0 -0.314178 -0.546821 0 2.336859 0
147
+ O O99 1 0.19501958 0.36683335 0.07131519 1 0 -0.637963 0 2.062071 0 0 -0.566891 0 2.32466 0 0 -0.595653 0 2.305951 0 0 -0.314207 -0.546881 0 2.336983 0
148
+ O O100 1 0.36683369 0.19501883 0.36683295 1 0 -0.637932 0 2.061993 0 0 -0.566857 0 2.324557 0 0 -0.595621 0 2.305849 0 0 -0.314167 -0.54685 0 2.336885 0
149
+ O O101 1 0.36683363 0.07131530 0.36683294 1 0 -0.637946 0 2.062125 0 0 -0.566884 0 2.324697 0 0 -0.595646 0 2.305988 0 0 -0.31416 -0.546867 0 2.337006 0
150
+ O O102 1 0.19502011 0.07131442 0.36683289 1 0 -0.637986 0 2.062087 0 0 -0.566928 0 2.32465 0 0 -0.595692 0 2.305941 0 0 -0.314228 -0.546909 0 2.336958 0
151
+ O O103 1 0.07131698 0.19501928 0.36683220 1 0 -0.637923 0 2.062002 0 0 -0.566864 0 2.324573 0 0 -0.595628 0 2.305863 0 0 -0.314176 -0.546845 0 2.336879 0
152
+ O O104 1 0.36683364 0.36683257 0.19501926 1 0 -0.637951 0 2.061972 0 0 -0.566877 0 2.324536 0 0 -0.595642 0 2.305829 0 0 -0.314164 -0.54686 0 2.336863 0
153
+ O O105 1 0.36683387 0.36683283 0.07131524 1 0 -0.63796 0 2.062117 0 0 -0.566897 0 2.324688 0 0 -0.59566 0 2.305978 0 0 -0.314154 -0.546878 0 2.337008 0
qmof_database/relaxed_structures/qmof-a3576ea.cif ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H7C24N2O8F7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.68938568
5
+ _cell_length_b 11.07388382
6
+ _cell_length_c 29.00603359
7
+ _cell_angle_alpha 90.13749075
8
+ _cell_angle_beta 89.66415831
9
+ _cell_angle_gamma 89.94544058
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H7C24N2O8F7
12
+ _chemical_formula_sum 'Zn4 H14 C48 N4 O16 F14'
13
+ _cell_volume 3112.25832896
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 0.64183680 0.49578004 0.49968466 1 1.283725 0 0.670487 0.829989 0 2.441625 0
35
+ Zn Zn1 1 0.36021935 0.50337818 0.49971123 1 1.267753 0 0.666934 0.827254 0 2.417282 0
36
+ Zn Zn2 1 0.35839240 0.49852987 0.11745801 1 1.280414 0 0.670183 0.828469 0 2.442361 0
37
+ Zn Zn3 1 0.63993998 0.50564478 0.11744725 1 1.268494 0 0.667092 0.826837 0 2.418088 0
38
+ H H4 1 0.14455172 0.36256585 0.45294999 1 0.199994 0 0.151368 0.158611 0 0.94736 0
39
+ H H5 1 0.85701337 0.63680186 0.54535838 1 0.203176 0 0.151868 0.159385 0 0.946789 0
40
+ H H6 1 0.28870243 0.87518196 0.49906920 1 0.124443 0 0.116135 0.145867 0 0.985186 0
41
+ H H7 1 0.71263798 0.12413350 0.50019958 1 0.119373 0 0.115994 0.146639 0 0.98539 0
42
+ H H8 1 0.26881531 0.49894462 0.96895824 1 0.084888 0 0.114638 0.146602 0 0.985411 0
43
+ H H9 1 0.71478053 0.50313591 0.97143359 1 0.103241 0 0.115057 0.147751 0 0.985613 0
44
+ H H10 1 0.28545246 0.50229707 0.64564945 1 0.133825 0 0.115106 0.148518 0 0.984812 0
45
+ H H11 1 0.73141259 0.49731811 0.64808410 1 0.129168 0 0.114583 0.146771 0 0.987101 0
46
+ H H12 1 0.72240242 0.50378323 0.26610103 1 0.134407 0 0.115346 0.144205 0 0.983986 0
47
+ H H13 1 0.27778942 0.50226064 0.35106885 1 0.093303 0 0.115889 0.144763 0 0.983506 0
48
+ H H14 1 0.85614090 0.36531088 0.16411810 1 0.188985 0 0.15178 0.158466 0 0.946363 0
49
+ H H15 1 0.14267519 0.63900827 0.07183779 1 0.231215 0 0.152045 0.158953 0 0.946949 0
50
+ H H16 1 0.71155616 0.87723195 0.11765643 1 0.1389 0 0.116026 0.146382 0 0.987235 0
51
+ H H17 1 0.28772711 0.12702560 0.11696248 1 0.15581 0 0.116097 0.146105 0 0.987096 0
52
+ C C18 1 0.51303158 0.73563734 0.49977035 1 1.522557 0 0.21911 0.615339 0 4.152052 0
53
+ C C19 1 0.51212630 0.49969224 0.58986970 1 1.506062 0 0.217493 0.596749 0 4.148484 0
54
+ C C20 1 0.48923736 0.26368969 0.49935753 1 1.531053 0 0.219527 0.616685 0 4.149261 0
55
+ C C21 1 0.49066906 0.50059103 0.40948413 1 1.567296 0 0.218373 0.616625 0 4.154807 0
56
+ C C22 1 0.48711987 0.73812013 0.11734862 1 1.573396 0 0.219505 0.616171 0 4.151004 0
57
+ C C23 1 0.48804864 0.50135968 0.02723054 1 1.5639 0 0.21681 0.59626 0 4.150372 0
58
+ C C24 1 0.51121821 0.26617012 0.11763397 1 1.609778 0 0.218944 0.615172 0 4.150722 0
59
+ C C25 1 0.50941855 0.50316458 0.20767659 1 1.538283 0 0.217258 0.611944 0 4.15775 0
60
+ C C26 1 0.93642435 0.42152664 0.47217999 1 1.174714 0 0.260235 0.389613 0 4.044692 0
61
+ C C27 1 0.06505494 0.57752954 0.52621061 1 1.150674 0 0.257516 0.384841 0 4.054516 0
62
+ C C28 1 0.08014159 0.42357324 0.47328246 1 0.538105 0 0.083508 -0.016916 0 3.828305 0
63
+ C C29 1 0.92144820 0.57573578 0.52505030 1 0.571321 0 0.082005 -0.020174 0 3.833904 0
64
+ C C30 1 0.49091596 0.12814215 0.49933198 1 0.074182 0 -0.015442 -0.105419 0 3.94834 0
65
+ C C31 1 0.51048831 0.87116425 0.49976019 1 0.082088 0 -0.015931 -0.106894 0 3.946399 0
66
+ C C32 1 0.37293101 0.05459262 0.49898906 1 0.39674 0 0.101562 0.265577 0 4.042578 0
67
+ C C33 1 0.62846878 0.94474991 0.50016658 1 0.366072 0 0.102434 0.268695 0 4.039781 0
68
+ C C34 1 0.38208317 0.92972404 0.49922673 1 0.126008 0 -0.089509 -0.199757 0 3.971738 0
69
+ C C35 1 0.61928682 0.06957876 0.49991133 1 0.132859 0 -0.089482 -0.202261 0 3.974999 0
70
+ C C36 1 0.49151461 0.50132073 0.97560768 1 0.080251 0 -0.010029 0.026308 0 3.986113 0
71
+ C C37 1 0.36754278 0.50021910 0.95094084 1 0.056737 0 -0.099814 -0.245749 0 3.996173 0
72
+ C C38 1 0.37279128 0.50036575 0.90331628 1 0.44604 0 0.111543 0.273324 0 4.039874 0
73
+ C C39 1 0.49779335 0.50150074 0.87799171 1 0.195124 0 -0.01162 -0.076735 0 4.126567 0
74
+ C C40 1 0.61947770 0.50237806 0.90460009 1 0.368499 0 0.111568 0.272956 0 4.035536 0
75
+ C C41 1 0.61858413 0.50237969 0.95227493 1 0.120483 0 -0.098385 -0.24253 0 3.989875 0
76
+ C C42 1 0.50010681 0.50151054 0.82955127 1 -0.092093 0 -0.031569 -0.052946 0 4.122625 0
77
+ C C43 1 0.50023591 0.50131989 0.78751305 1 -0.130622 0 -0.031883 -0.051205 0 4.121775 0
78
+ C C44 1 0.50250845 0.50090889 0.73907608 1 0.139276 0 -0.011693 -0.078917 0 4.130122 0
79
+ C C45 1 0.38078827 0.50191529 0.71248669 1 0.451159 0 0.112056 0.274058 0 4.039208 0
80
+ C C46 1 0.38163576 0.50148653 0.66481394 1 0.101485 0 -0.099124 -0.245 0 3.988982 0
81
+ C C47 1 0.50870651 0.50001070 0.64148028 1 0.016034 0 -0.010327 0.027946 0 3.981922 0
82
+ C C48 1 0.63270937 0.49885746 0.66612125 1 -0.000699 0 -0.098705 -0.245791 0 3.996006 0
83
+ C C49 1 0.62749337 0.49929867 0.71374664 1 0.474123 0 0.111661 0.274985 0 4.040254 0
84
+ C C50 1 0.49873328 0.50180063 0.35778539 1 0.030191 0 -0.016033 -0.105905 0 3.94931 0
85
+ C C51 1 0.50145543 0.50313522 0.25938073 1 0.117918 0 -0.01518 -0.10348 0 3.947091 0
86
+ C C52 1 0.62284043 0.50232170 0.33238945 1 0.419595 0 0.102923 0.269287 0 4.037256 0
87
+ C C53 1 0.37735227 0.50273697 0.28478333 1 0.319167 0 0.102182 0.267372 0 4.03855 0
88
+ C C54 1 0.62434585 0.50311281 0.28461001 1 0.074051 0 -0.091549 -0.205953 0 3.984359 0
89
+ C C55 1 0.37584660 0.50224476 0.33256097 1 0.178039 0 -0.091285 -0.205099 0 3.985379 0
90
+ C C56 1 0.06404585 0.42437503 0.14493372 1 1.161068 0 0.26047 0.388685 0 4.047955 0
91
+ C C57 1 0.93486554 0.57975085 0.09098739 1 1.147557 0 0.258857 0.387308 0 4.048956 0
92
+ C C58 1 0.92032628 0.42621959 0.14381511 1 0.554475 0 0.083219 -0.0162 0 3.828894 0
93
+ C C59 1 0.07847650 0.57806796 0.09212697 1 0.544859 0 0.082034 -0.019143 0 3.831821 0
94
+ C C60 1 0.50947768 0.13060507 0.11759109 1 -0.007539 0 -0.015233 -0.105746 0 3.94799 0
95
+ C C61 1 0.48976100 0.87365251 0.11727059 1 0.078945 0 -0.015123 -0.106124 0 3.952535 0
96
+ C C62 1 0.62741633 0.05680565 0.11779744 1 0.464029 0 0.101864 0.267031 0 4.044847 0
97
+ C C63 1 0.37181759 0.94748714 0.11698084 1 0.436018 0 0.102017 0.266867 0 4.044956 0
98
+ C C64 1 0.61819994 0.93194637 0.11759693 1 -0.021055 0 -0.0896 -0.201358 0 3.978163 0
99
+ C C65 1 0.38105888 0.07229765 0.11716542 1 0.054053 0 -0.089843 -0.200974 0 3.974736 0
100
+ N N66 1 0.85888147 0.49554926 0.49747453 1 -1.19212 0 -0.285428 -0.210654 0 3.481097 0
101
+ N N67 1 0.14272041 0.50353401 0.50095522 1 -1.200129 0 -0.286423 -0.214686 0 3.486157 0
102
+ N N68 1 0.14134205 0.49821161 0.11966283 1 -1.18388 0 -0.285639 -0.210972 0 3.482052 0
103
+ N N69 1 0.85744174 0.50587816 0.11618947 1 -1.190538 0 -0.287121 -0.215674 0 3.486592 0
104
+ O O70 1 0.62901124 0.68239222 0.50169179 1 -1.147667 0 -0.314643 -0.544757 0 2.332572 0
105
+ O O71 1 0.39545974 0.68421450 0.49775617 1 -1.15815 0 -0.318559 -0.54942 0 2.341346 0
106
+ O O72 1 0.39627332 0.49785097 0.56925283 1 -1.15859 0 -0.318738 -0.550864 0 2.327727 0
107
+ O O73 1 0.63048659 0.50128396 0.57041596 1 -1.163409 0 -0.32038 -0.547623 0 2.311861 0
108
+ O O74 1 0.37369264 0.31778261 0.49659642 1 -1.150353 0 -0.315955 -0.547866 0 2.333482 0
109
+ O O75 1 0.60685530 0.31431973 0.50218386 1 -1.157355 0 -0.317707 -0.547763 0 2.339583 0
110
+ O O76 1 0.60438703 0.49976791 0.43110444 1 -1.145502 0 -0.316748 -0.549502 0 2.377848 0
111
+ O O77 1 0.37075087 0.50043438 0.42777846 1 -1.166699 0 -0.320416 -0.549364 0 2.28554 0
112
+ O O78 1 0.37115247 0.68504809 0.11529832 1 -1.151275 0 -0.314712 -0.544804 0 2.331038 0
113
+ O O79 1 0.60464786 0.68651559 0.11954658 1 -1.162882 0 -0.319171 -0.549984 0 2.34319 0
114
+ O O80 1 0.60388909 0.49978752 0.04786157 1 -1.168947 0 -0.318627 -0.550843 0 2.327966 0
115
+ O O81 1 0.36968346 0.50296469 0.04668372 1 -1.155382 0 -0.319955 -0.546561 0 2.311166 0
116
+ O O82 1 0.62678719 0.32007216 0.12035716 1 -1.139543 0 -0.315827 -0.546645 0 2.332743 0
117
+ O O83 1 0.39358508 0.31700525 0.11493763 1 -1.169092 0 -0.317387 -0.547052 0 2.341514 0
118
+ O O84 1 0.39566911 0.50333031 0.18606745 1 -1.153069 0 -0.316236 -0.546184 0 2.375894 0
119
+ O O85 1 0.62930935 0.50289230 0.18936364 1 -1.157144 0 -0.319769 -0.547692 0 2.285875 0
120
+ F F86 1 0.87173708 0.34277362 0.44509353 1 -0.606379 0 -0.049626 -0.100561 0 1.352807 0
121
+ F F87 1 0.12985561 0.65567213 0.55362905 1 -0.610501 0 -0.051475 -0.1024 0 1.348079 0
122
+ F F88 1 0.24407996 0.10339707 0.49854186 1 -0.626324 0 -0.109826 -0.148318 0 1.340402 0
123
+ F F89 1 0.75739496 0.89616399 0.50081969 1 -0.625041 0 -0.109503 -0.148174 0 1.341392 0
124
+ F F90 1 0.74745034 0.50205483 0.35360350 1 -0.625152 0 -0.108699 -0.144895 0 1.352005 0
125
+ F F91 1 0.25273435 0.50273022 0.26356870 1 -0.624451 0 -0.108183 -0.1442 0 1.353285 0
126
+ F F92 1 0.12900742 0.34604171 0.17202502 1 -0.608866 0 -0.049455 -0.100049 0 1.353555 0
127
+ F F93 1 0.86982509 0.65769225 0.06364658 1 -0.611346 0 -0.052236 -0.104055 0 1.346245 0
128
+ F F94 1 0.75630468 0.10531332 0.11811259 1 -0.62407 0 -0.110085 -0.148726 0 1.341613 0
129
+ F F95 1 0.24287192 0.89914382 0.11654457 1 -0.625468 0 -0.109412 -0.147529 0 1.342123 0
130
+ F F96 1 0.74201572 0.50316962 0.88186258 1 -0.623827 0 -0.096616 -0.133257 0 1.318904 0
131
+ F F97 1 0.25336360 0.49921828 0.87927020 1 -0.616853 0 -0.096245 -0.132898 0 1.319076 0
132
+ F F98 1 0.74694496 0.49801699 0.73777498 1 -0.627306 0 -0.096207 -0.133325 0 1.321188 0
133
+ F F99 1 0.25828331 0.50333254 0.73524029 1 -0.616065 0 -0.096933 -0.133789 0 1.318117 0
qmof_database/relaxed_structures/qmof-a4ff7f7.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH7C4N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.33402354
5
+ _cell_length_b 7.13332356
6
+ _cell_length_c 16.54235647
7
+ _cell_angle_alpha 89.99973816
8
+ _cell_angle_beta 89.99960215
9
+ _cell_angle_gamma 107.26072522
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH7C4N2O5
12
+ _chemical_formula_sum 'Li4 H28 C16 N8 O20'
13
+ _cell_volume 713.76650195
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.26551076 0.48571125 0.58034694 1 0 0.843364 0 0.416791 0 0 0.801715 0 0.523912 0 0 0.810995 0 0.507399 0 0 0.510699 0.795027 0 0.535709 0
49
+ Li Li1 1 0.73449750 0.01428452 0.08034730 1 0 0.843358 0 0.416808 0 0 0.801718 0 0.523933 0 0 0.810994 0 0.507422 0 0 0.510742 0.795029 0 0.535729 0
50
+ Li Li2 1 0.73449273 0.51428984 0.41965274 1 0 0.843348 0 0.416805 0 0 0.801715 0 0.523909 0 0 0.810991 0 0.507401 0 0 0.510725 0.795028 0 0.535705 0
51
+ Li Li3 1 0.26550598 0.98571657 0.91965299 1 0 0.843344 0 0.416815 0 0 0.801723 0 0.523916 0 0 0.810997 0 0.507407 0 0 0.510739 0.795033 0 0.535712 0
52
+ H H4 1 0.21438867 0.97870674 0.76198810 1 0 0.336223 0 0.898592 0 0 0.312563 0 0.965843 0 0 0.323381 0 0.955982 0 0 0.318722 0.304929 0 0.972864 0
53
+ H H5 1 0.78561656 0.52129194 0.26198770 1 0 0.336283 0 0.898476 0 0 0.312552 0 0.965828 0 0 0.323368 0 0.955974 0 0 0.318742 0.304915 0 0.972852 0
54
+ H H6 1 0.78561216 0.02129583 0.23801158 1 0 0.336228 0 0.898604 0 0 0.312589 0 0.965822 0 0 0.323408 0 0.955961 0 0 0.318736 0.304953 0 0.972848 0
55
+ H H7 1 0.21438435 0.47870622 0.73801198 1 0 0.336288 0 0.898494 0 0 0.312559 0 0.965842 0 0 0.323376 0 0.955988 0 0 0.318744 0.304929 0 0.972861 0
56
+ H H8 1 0.76088198 0.75048820 0.58257423 1 0 0.33707 0 0.902707 0 0 0.31543 0 0.965955 0 0 0.325629 0 0.956983 0 0 0.318501 0.308256 0 0.972293 0
57
+ H H9 1 0.23912541 0.74951197 0.08257301 1 0 0.337124 0 0.902688 0 0 0.315478 0 0.965953 0 0 0.325674 0 0.956988 0 0 0.318544 0.308304 0 0.972287 0
58
+ H H10 1 0.23911470 0.24951145 0.41742605 1 0 0.337082 0 0.902688 0 0 0.315427 0 0.96598 0 0 0.325624 0 0.95701 0 0 0.318494 0.308254 0 0.972316 0
59
+ H H11 1 0.76087177 0.25048915 0.91742607 1 0 0.337086 0 0.902675 0 0 0.315434 0 0.965957 0 0 0.325631 0 0.956991 0 0 0.318525 0.308259 0 0.972292 0
60
+ H H12 1 0.56468058 0.65411972 0.82849481 1 0 0.163782 0 0.946445 0 0 0.170873 0 1.008037 0 0 0.176479 0 1.005573 0 0 0.113267 0.166882 0 1.009986 0
61
+ H H13 1 0.43532093 0.84588083 0.32849891 1 0 0.163769 0 0.946383 0 0 0.170861 0 1.007983 0 0 0.176466 0 1.005519 0 0 0.11325 0.166872 0 1.009932 0
62
+ H H14 1 0.43532183 0.34588284 0.17150668 1 0 0.163799 0 0.946433 0 0 0.170886 0 1.008025 0 0 0.176494 0 1.005562 0 0 0.113264 0.166896 0 1.009973 0
63
+ H H15 1 0.56467990 0.15412175 0.67150016 1 0 0.16382 0 0.946326 0 0 0.170915 0 1.007925 0 0 0.17652 0 1.00546 0 0 0.113259 0.166924 0 1.009876 0
64
+ H H16 1 0.47289612 0.26490856 0.51396699 1 0 0.431093 0 0.874726 0 0 0.401668 0 0.935139 0 0 0.412465 0 0.919314 0 0 0.298931 0.394058 0 0.946276 0
65
+ H H17 1 0.52710110 0.23508838 0.01396684 1 0 0.431103 0 0.874703 0 0 0.401686 0 0.935103 0 0 0.412483 0 0.919277 0 0 0.298945 0.394075 0 0.94624 0
66
+ H H18 1 0.52710371 0.73509108 0.48603269 1 0 0.431084 0 0.874741 0 0 0.401655 0 0.935161 0 0 0.412452 0 0.919336 0 0 0.298932 0.394045 0 0.946299 0
67
+ H H19 1 0.47289930 0.76490831 0.98603223 1 0 0.431065 0 0.874754 0 0 0.401646 0 0.935158 0 0 0.412443 0 0.919332 0 0 0.298932 0.394035 0 0.946296 0
68
+ H H20 1 0.24031390 0.14835956 0.55278353 1 0 0.431595 0 0.869597 0 0 0.399119 0 0.935699 0 0 0.409196 0 0.920767 0 0 0.300853 0.392028 0 0.946197 0
69
+ H H21 1 0.75968462 0.35162936 0.05278192 1 0 0.431663 0 0.869505 0 0 0.399183 0 0.93561 0 0 0.40926 0 0.920679 0 0 0.300872 0.392092 0 0.946109 0
70
+ H H22 1 0.75968593 0.85164007 0.44721675 1 0 0.431592 0 0.869597 0 0 0.399119 0 0.935694 0 0 0.409195 0 0.920763 0 0 0.300855 0.392027 0 0.946192 0
71
+ H H23 1 0.24031421 0.64836734 0.94721776 1 0 0.431646 0 0.869517 0 0 0.399172 0 0.935614 0 0 0.40925 0 0.920682 0 0 0.300891 0.392081 0 0.946113 0
72
+ H H24 1 0.22320392 0.79770797 0.54045635 1 0 0.430109 0 0.871625 0 0 0.397216 0 0.937553 0 0 0.407618 0 0.922227 0 0 0.30103 0.389888 0 0.948346 0
73
+ H H25 1 0.77680139 0.70228850 0.04045500 1 0 0.430072 0 0.871667 0 0 0.39718 0 0.937599 0 0 0.407581 0 0.922276 0 0 0.30103 0.389852 0 0.948391 0
74
+ H H26 1 0.77679484 0.20229314 0.45954393 1 0 0.430112 0 0.871618 0 0 0.397217 0 0.937548 0 0 0.407618 0 0.922224 0 0 0.301025 0.38989 0 0.94834 0
75
+ H H27 1 0.22319744 0.29770820 0.95954467 1 0 0.430055 0 0.871694 0 0 0.397167 0 0.937615 0 0 0.407568 0 0.922291 0 0 0.301024 0.389839 0 0.948407 0
76
+ H H28 1 0.17921471 0.68134768 0.45484720 1 0 0.435745 0 0.868721 0 0 0.404446 0 0.931274 0 0 0.415806 0 0.914848 0 0 0.301045 0.396454 0 0.942809 0
77
+ H H29 1 0.82078754 0.81864781 0.95484752 1 0 0.435758 0 0.868698 0 0 0.404454 0 0.931263 0 0 0.415816 0 0.914834 0 0 0.301046 0.396461 0 0.942799 0
78
+ H H30 1 0.82078670 0.31865194 0.54515247 1 0 0.435778 0 0.868683 0 0 0.404507 0 0.9312 0 0 0.415867 0 0.914773 0 0 0.301058 0.396514 0 0.942737 0
79
+ H H31 1 0.17921494 0.18135033 0.04515336 1 0 0.435739 0 0.868725 0 0 0.404431 0 0.931293 0 0 0.415792 0 0.914867 0 0 0.301042 0.396438 0 0.942829 0
80
+ C C32 1 0.00896830 0.87274288 0.66358472 1 0 0.769046 0 3.839832 0 0 0.693218 0 4.14634 0 0 0.729294 0 4.139552 0 0 0.357236 0.669002 0 4.150133 0
81
+ C C33 1 0.99104921 0.62725882 0.16358779 1 0 0.769118 0 3.839792 0 0 0.693391 0 4.146181 0 0 0.729465 0 4.139388 0 0 0.357278 0.669169 0 4.149978 0
82
+ C C34 1 0.99103361 0.12725821 0.33641677 1 0 0.768942 0 3.84 0 0 0.693266 0 4.146325 0 0 0.729341 0 4.139536 0 0 0.357222 0.669045 0 4.150125 0
83
+ C C35 1 0.00895012 0.37273935 0.83641188 1 0 0.769049 0 3.839885 0 0 0.693389 0 4.146184 0 0 0.729462 0 4.139393 0 0 0.357281 0.669176 0 4.149972 0
84
+ C C36 1 0.63160319 0.68532320 0.70051474 1 0 0.637809 0 3.873586 0 0 0.594931 0 4.159571 0 0 0.626085 0 4.16091 0 0 0.222601 0.574092 0 4.157991 0
85
+ C C37 1 0.36839869 0.81468093 0.20051787 1 0 0.637766 0 3.873603 0 0 0.594854 0 4.159645 0 0 0.626004 0 4.160992 0 0 0.222577 0.574012 0 4.158066 0
86
+ C C38 1 0.36839972 0.31468083 0.29948615 1 0 0.637827 0 3.873385 0 0 0.594885 0 4.159518 0 0 0.626034 0 4.160868 0 0 0.222568 0.574045 0 4.157938 0
87
+ C C39 1 0.63159734 0.18532608 0.79948180 1 0 0.637776 0 3.873754 0 0 0.594878 0 4.159777 0 0 0.626034 0 4.161112 0 0 0.222516 0.574036 0 4.158198 0
88
+ C C40 1 0.68844947 0.71588383 0.78259363 1 0 -0.506327 0 3.679619 0 0 -0.532964 0 3.956412 0 0 -0.557668 0 3.972637 0 0 -0.150474 -0.516705 0 3.945399 0
89
+ C C41 1 0.31155463 0.78412188 0.28259395 1 0 -0.506387 0 3.679716 0 0 -0.532997 0 3.956525 0 0 -0.55769 0 3.972734 0 0 -0.150504 -0.516738 0 3.94552 0
90
+ C C42 1 0.31154879 0.28411582 0.21740726 1 0 -0.506414 0 3.679632 0 0 -0.533006 0 3.956469 0 0 -0.557712 0 3.972701 0 0 -0.150492 -0.516743 0 3.945456 0
91
+ C C43 1 0.68844098 0.21587926 0.71740633 1 0 -0.506503 0 3.67973 0 0 -0.533118 0 3.956542 0 0 -0.557816 0 3.972755 0 0 -0.150534 -0.51686 0 3.945537 0
92
+ C C44 1 0.90188541 0.82567414 0.80518675 1 0 0.622611 0 3.882992 0 0 0.575094 0 4.176285 0 0 0.60527 0 4.179373 0 0 0.214719 0.554981 0 4.173412 0
93
+ C C45 1 0.09811400 0.67432827 0.30518424 1 0 0.622696 0 3.882857 0 0 0.575172 0 4.176167 0 0 0.605347 0 4.179255 0 0 0.214819 0.555054 0 4.173304 0
94
+ C C46 1 0.09811657 0.17432254 0.19481414 1 0 0.622617 0 3.882979 0 0 0.575072 0 4.176306 0 0 0.605248 0 4.179396 0 0 0.214726 0.554955 0 4.173439 0
95
+ C C47 1 0.90188690 0.32566988 0.69481665 1 0 0.622889 0 3.882743 0 0 0.575362 0 4.176058 0 0 0.605538 0 4.179141 0 0 0.214941 0.555251 0 4.17319 0
96
+ N N48 1 0.05505897 0.89986570 0.74372618 1 0 -0.53728 0 3.261469 0 0 -0.474432 0 3.505581 0 0 -0.499844 0 3.50701 0 0 -0.384125 -0.457382 0 3.504245 0
97
+ N N49 1 0.94494826 0.60013327 0.24372399 1 0 -0.537259 0 3.261504 0 0 -0.474406 0 3.505673 0 0 -0.499816 0 3.5071 0 0 -0.38409 -0.457352 0 3.504343 0
98
+ N N50 1 0.94494136 0.10013541 0.25627471 1 0 -0.537282 0 3.261464 0 0 -0.474488 0 3.505528 0 0 -0.4999 0 3.506956 0 0 -0.384118 -0.457433 0 3.504202 0
99
+ N N51 1 0.05505164 0.39986195 0.75627569 1 0 -0.53725 0 3.261587 0 0 -0.474436 0 3.505761 0 0 -0.499846 0 3.507187 0 0 -0.384105 -0.457394 0 3.504426 0
100
+ N N52 1 0.79845028 0.76723916 0.64408293 1 0 -0.53893 0 3.245636 0 0 -0.472816 0 3.480688 0 0 -0.498275 0 3.482343 0 0 -0.380403 -0.455722 0 3.4792 0
101
+ N N53 1 0.20156396 0.73276583 0.14408184 1 0 -0.539004 0 3.245602 0 0 -0.472931 0 3.4807 0 0 -0.498388 0 3.482352 0 0 -0.38047 -0.455831 0 3.479212 0
102
+ N N54 1 0.20154955 0.23276048 0.35591795 1 0 -0.538895 0 3.245538 0 0 -0.472857 0 3.480681 0 0 -0.498316 0 3.482338 0 0 -0.380372 -0.455759 0 3.479194 0
103
+ N N55 1 0.79843587 0.26723380 0.85591723 1 0 -0.538925 0 3.245634 0 0 -0.472844 0 3.48066 0 0 -0.498303 0 3.482313 0 0 -0.380423 -0.455747 0 3.479167 0
104
+ O O56 1 0.15496685 0.94125313 0.61058415 1 0 -0.659251 0 1.973343 0 0 -0.59723 0 2.195469 0 0 -0.618384 0 2.180449 0 0 -0.301215 -0.582503 0 2.205362 0
105
+ O O57 1 0.84505606 0.55875236 0.11058231 1 0 -0.659371 0 1.97312 0 0 -0.59736 0 2.195189 0 0 -0.618509 0 2.180163 0 0 -0.301248 -0.58263 0 2.205082 0
106
+ O O58 1 0.84503298 0.05874650 0.38941613 1 0 -0.659214 0 1.973427 0 0 -0.597228 0 2.195476 0 0 -0.618381 0 2.180456 0 0 -0.301212 -0.582498 0 2.20537 0
107
+ O O59 1 0.15494427 0.44124874 0.88941797 1 0 -0.659302 0 1.973116 0 0 -0.597345 0 2.195176 0 0 -0.618495 0 2.180151 0 0 -0.301237 -0.582617 0 2.205066 0
108
+ O O60 1 0.44210186 0.59012545 0.67349899 1 0 -0.689145 0 1.951879 0 0 -0.642273 0 2.18354 0 0 -0.662996 0 2.172195 0 0 -0.387288 -0.627775 0 2.190888 0
109
+ O O61 1 0.55790316 0.90988647 0.17350142 1 0 -0.689087 0 1.95187 0 0 -0.642248 0 2.183556 0 0 -0.66297 0 2.172211 0 0 -0.387306 -0.627746 0 2.190906 0
110
+ O O62 1 0.55789897 0.40987712 0.32650371 1 0 -0.689069 0 1.951825 0 0 -0.642201 0 2.183559 0 0 -0.662915 0 2.172208 0 0 -0.387261 -0.627701 0 2.190907 0
111
+ O O63 1 0.44209022 0.09012204 0.82649886 1 0 -0.689135 0 1.951874 0 0 -0.642324 0 2.183584 0 0 -0.663048 0 2.172235 0 0 -0.387287 -0.627824 0 2.190933 0
112
+ O O64 1 0.97335953 0.86570481 0.87743327 1 0 -0.694813 0 1.99155 0 0 -0.639232 0 2.221122 0 0 -0.661344 0 2.209885 0 0 -0.385591 -0.623805 0 2.228356 0
113
+ O O65 1 0.02664605 0.63429636 0.37743164 1 0 -0.694853 0 1.991503 0 0 -0.639282 0 2.221111 0 0 -0.661396 0 2.209878 0 0 -0.385645 -0.623855 0 2.228347 0
114
+ O O66 1 0.02664352 0.13429039 0.12256701 1 0 -0.694824 0 1.991514 0 0 -0.639214 0 2.221097 0 0 -0.661327 0 2.209862 0 0 -0.385619 -0.623785 0 2.228331 0
115
+ O O67 1 0.97335120 0.36570035 0.62256864 1 0 -0.694977 0 1.991451 0 0 -0.639414 0 2.22106 0 0 -0.661527 0 2.209823 0 0 -0.385705 -0.623988 0 2.228295 0
116
+ O O68 1 0.31547121 0.26725760 0.52089245 1 0 -0.901692 0 1.802454 0 0 -0.853422 0 1.972857 0 0 -0.870858 0 1.940967 0 0 -0.636806 -0.841137 0 1.995109 0
117
+ O O69 1 0.68452641 0.23273627 0.02089249 1 0 -0.901723 0 1.80239 0 0 -0.853483 0 1.972825 0 0 -0.870918 0 1.940936 0 0 -0.636837 -0.841199 0 1.995077 0
118
+ O O70 1 0.68453019 0.73274202 0.47910783 1 0 -0.901658 0 1.80246 0 0 -0.853411 0 1.972876 0 0 -0.870846 0 1.940988 0 0 -0.636809 -0.841126 0 1.995128 0
119
+ O O71 1 0.31547499 0.76726335 0.97910658 1 0 -0.901699 0 1.802479 0 0 -0.853459 0 1.972897 0 0 -0.870894 0 1.941009 0 0 -0.636851 -0.841176 0 1.995148 0
120
+ O O72 1 0.26859685 0.70072596 0.50665951 1 0 -0.911027 0 1.829743 0 0 -0.85385 0 2.000262 0 0 -0.872796 0 1.966919 0 0 -0.631714 -0.840516 0 2.02352 0
121
+ O O73 1 0.73140246 0.79926963 0.00666111 1 0 -0.911004 0 1.829724 0 0 -0.85384 0 2.000219 0 0 -0.872786 0 1.966871 0 0 -0.631746 -0.840506 0 2.023479 0
122
+ O O74 1 0.73140506 0.29927513 0.49334077 1 0 -0.911045 0 1.829709 0 0 -0.853896 0 2.000187 0 0 -0.87284 0 1.966845 0 0 -0.631724 -0.840562 0 2.023446 0
123
+ O O75 1 0.26859480 0.20072708 0.99333917 1 0 -0.910977 0 1.829773 0 0 -0.853808 0 2.000281 0 0 -0.872752 0 1.966936 0 0 -0.631738 -0.840475 0 2.023541 0
qmof_database/relaxed_structures/qmof-a7c79f1.cif ADDED
@@ -0,0 +1,211 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H36C35(NO3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.85054217
5
+ _cell_length_b 16.72748032
6
+ _cell_length_c 18.38599588
7
+ _cell_angle_alpha 90.00013166
8
+ _cell_angle_beta 90.00015038
9
+ _cell_angle_gamma 90.00019088
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H36C35(NO3)4
12
+ _chemical_formula_sum 'Zn4 H72 C70 N8 O24'
13
+ _cell_volume 2414.44510968
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 0.70555416 0.17221930 0.74274305 1 1.259976 0 0.66261 0.741095 0 2.371301 0
35
+ Zn Zn1 1 0.70554991 0.82777827 0.25725357 1 1.260279 0 0.662634 0.741054 0 2.371385 0
36
+ Zn Zn2 1 0.29444654 0.32777614 0.24274667 1 1.2605 0 0.66262 0.741043 0 2.371293 0
37
+ Zn Zn3 1 0.29444807 0.67222019 0.75725275 1 1.260318 0 0.66261 0.741028 0 2.371386 0
38
+ H H4 1 0.30966143 0.14918979 0.24538872 1 0.127487 0 0.120508 0.090654 0 0.998743 0
39
+ H H5 1 0.30966421 0.85080298 0.75460908 1 0.127447 0 0.1205 0.090629 0 0.998794 0
40
+ H H6 1 0.69033675 0.35080268 0.74539415 1 0.127351 0 0.120462 0.090589 0 0.998791 0
41
+ H H7 1 0.69034012 0.64919248 0.25461169 1 0.127505 0 0.120497 0.090637 0 0.998756 0
42
+ H H8 1 0.46727670 0.03817670 0.18183761 1 0.137632 0 0.111753 0.13197 0 1.023095 0
43
+ H H9 1 0.46727047 0.96181931 0.81816309 1 0.13771 0 0.111717 0.131878 0 1.02318 0
44
+ H H10 1 0.53271471 0.46181919 0.68184745 1 0.137643 0 0.11178 0.131947 0 1.023045 0
45
+ H H11 1 0.53272915 0.53817871 0.31816584 1 0.137975 0 0.111737 0.131887 0 1.023191 0
46
+ H H12 1 0.69137482 0.21888233 0.04297028 1 0.094328 0 0.118028 0.137561 0 0.995213 0
47
+ H H13 1 0.69137962 0.78111641 0.95703013 1 0.094279 0 0.118047 0.137631 0 0.995193 0
48
+ H H14 1 0.30861702 0.28111858 0.54297241 1 0.094302 0 0.118002 0.137532 0 0.995211 0
49
+ H H15 1 0.30862341 0.71888554 0.45702974 1 0.094287 0 0.118057 0.13765 0 0.995221 0
50
+ H H16 1 0.52451685 0.32022332 0.11120374 1 0.125733 0 0.127641 0.103616 0 0.969144 0
51
+ H H17 1 0.52452306 0.67977337 0.88879648 1 0.12564 0 0.127699 0.10367 0 0.969104 0
52
+ H H18 1 0.47548560 0.17977598 0.61119878 1 0.125663 0 0.127694 0.103685 0 0.969088 0
53
+ H H19 1 0.47548082 0.82022721 0.38879540 1 0.125615 0 0.127688 0.103685 0 0.969154 0
54
+ H H20 1 0.59909844 0.21239881 0.89719047 1 0.107671 0 0.118953 0.095843 0 0.995685 0
55
+ H H21 1 0.59909040 0.78759441 0.10280657 1 0.107464 0 0.118952 0.095861 0 0.99564 0
56
+ H H22 1 0.40089939 0.28760002 0.39719087 1 0.107659 0 0.118937 0.09586 0 0.995618 0
57
+ H H23 1 0.40090026 0.71240126 0.60280650 1 0.107614 0 0.118958 0.095887 0 0.995596 0
58
+ H H24 1 0.36535039 0.17438763 0.98500441 1 0.107679 0 0.108532 0.127976 0 1.016437 0
59
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