Hugging Face's logo

Datasets:
vickie02736
/
QMOF_dataset

Dataset card Files Community
vickie02736 commited on
Commit
b3c2049
·
verified ·
1 Parent(s): b988eca

Add files using upload-large-folder tool

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. qmof_database/relaxed_structures/qmof-00a7fd4.cif +139 -0
  2. qmof_database/relaxed_structures/qmof-04e9906.cif +171 -0
  3. qmof_database/relaxed_structures/qmof-0be87d7.cif +106 -0
  4. qmof_database/relaxed_structures/qmof-0eca7ba.cif +135 -0
  5. qmof_database/relaxed_structures/qmof-0f263d7.cif +401 -0
  6. qmof_database/relaxed_structures/qmof-12d96e7.cif +169 -0
  7. qmof_database/relaxed_structures/qmof-1637dfc.cif +195 -0
  8. qmof_database/relaxed_structures/qmof-21e5b1b.cif +137 -0
  9. qmof_database/relaxed_structures/qmof-27e2c83.cif +87 -0
  10. qmof_database/relaxed_structures/qmof-28c2c0e.cif +115 -0
  11. qmof_database/relaxed_structures/qmof-2ad6ccc.cif +287 -0
  12. qmof_database/relaxed_structures/qmof-2d57373.cif +135 -0
  13. qmof_database/relaxed_structures/qmof-2e1bdda.cif +133 -0
  14. qmof_database/relaxed_structures/qmof-2fffa21.cif +105 -0
  15. qmof_database/relaxed_structures/qmof-3619225.cif +131 -0
  16. qmof_database/relaxed_structures/qmof-36f1e77.cif +116 -0
  17. qmof_database/relaxed_structures/qmof-3b7796c.cif +151 -0
  18. qmof_database/relaxed_structures/qmof-40d9081.cif +162 -0
  19. qmof_database/relaxed_structures/qmof-4138536.cif +104 -0
  20. qmof_database/relaxed_structures/qmof-4366366.cif +143 -0
  21. qmof_database/relaxed_structures/qmof-4780535.cif +126 -0
  22. qmof_database/relaxed_structures/qmof-4809ee4.cif +183 -0
  23. qmof_database/relaxed_structures/qmof-4b552f4.cif +130 -0
  24. qmof_database/relaxed_structures/qmof-4cd6b6d.cif +143 -0
  25. qmof_database/relaxed_structures/qmof-5bd2003.cif +91 -0
  26. qmof_database/relaxed_structures/qmof-5c23399.cif +127 -0
  27. qmof_database/relaxed_structures/qmof-5c3e66d.cif +141 -0
  28. qmof_database/relaxed_structures/qmof-65a318d.cif +139 -0
  29. qmof_database/relaxed_structures/qmof-677882a.cif +261 -0
  30. qmof_database/relaxed_structures/qmof-6919937.cif +117 -0
  31. qmof_database/relaxed_structures/qmof-6b43a42.cif +199 -0
  32. qmof_database/relaxed_structures/qmof-7192ec8.cif +131 -0
  33. qmof_database/relaxed_structures/qmof-73feda8.cif +188 -0
  34. qmof_database/relaxed_structures/qmof-757e44b.cif +228 -0
  35. qmof_database/relaxed_structures/qmof-785cf78.cif +101 -0
  36. qmof_database/relaxed_structures/qmof-7c7b32d.cif +126 -0
  37. qmof_database/relaxed_structures/qmof-7cd9ebc.cif +425 -0
  38. qmof_database/relaxed_structures/qmof-7d828a1.cif +107 -0
  39. qmof_database/relaxed_structures/qmof-80b8de3.cif +275 -0
  40. qmof_database/relaxed_structures/qmof-825c2c6.cif +161 -0
  41. qmof_database/relaxed_structures/qmof-82a687d.cif +247 -0
  42. qmof_database/relaxed_structures/qmof-8e6c83a.cif +229 -0
  43. qmof_database/relaxed_structures/qmof-8f0fcd4.cif +117 -0
  44. qmof_database/relaxed_structures/qmof-8f4644b.cif +66 -0
  45. qmof_database/relaxed_structures/qmof-92a9fd3.cif +131 -0
  46. qmof_database/relaxed_structures/qmof-94ab9a7.cif +107 -0
  47. qmof_database/relaxed_structures/qmof-9914ceb.cif +159 -0
  48. qmof_database/relaxed_structures/qmof-a383305.cif +165 -0
  49. qmof_database/relaxed_structures/qmof-a3a73b2.cif +182 -0
  50. qmof_database/relaxed_structures/qmof-a6894e8.cif +156 -0
qmof_database/relaxed_structures/qmof-00a7fd4.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CsBH8C6OF6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.93349237
5
+ _cell_length_b 9.19696653
6
+ _cell_length_c 12.60551236
7
+ _cell_angle_alpha 90.00002712
8
+ _cell_angle_beta 93.85886661
9
+ _cell_angle_gamma 90.00004184
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CsBH8C6OF6
12
+ _chemical_formula_sum 'Cs4 B4 H32 C24 O4 F24'
13
+ _cell_volume 1033.33383864
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
+ Cs Cs0 1 0.17206438 0.16581575 0.44199898 1 0 0.962857 0 0.565927 0 0 0.89376 0 0.798857 0 0 0.91079 0 0.771907 0 0 0.891354 0.877647 0 0.821073 0
49
+ Cs Cs1 1 0.67206536 0.33418356 0.94199843 1 0 0.962816 0 0.565951 0 0 0.893758 0 0.798847 0 0 0.910783 0 0.771906 0 0 0.89137 0.877652 0 0.821064 0
50
+ Cs Cs2 1 0.82793448 0.83418423 0.55800228 1 0 0.962555 0 0.566181 0 0 0.893758 0 0.798861 0 0 0.910792 0 0.771903 0 0 0.891359 0.877646 0 0.821076 0
51
+ Cs Cs3 1 0.32793462 0.66581532 0.05800209 1 0 0.962834 0 0.565936 0 0 0.893766 0 0.798846 0 0 0.910793 0 0.771901 0 0 0.891373 0.877655 0 0.821064 0
52
+ B B4 1 0.77587586 0.26343297 0.56403951 1 0 0.14962 0 3.39614 0 0 0.042987 0 3.663856 0 0 0.047099 0 3.669616 0 0 -0.255063 0.039519 0 3.662067 0
53
+ B B5 1 0.27587718 0.23656725 0.06404018 1 0 0.149654 0 3.396063 0 0 0.043068 0 3.663816 0 0 0.047184 0 3.669575 0 0 -0.255038 0.039598 0 3.66203 0
54
+ B B6 1 0.22412411 0.73656700 0.43596021 1 0 0.14958 0 3.396225 0 0 0.043015 0 3.663896 0 0 0.047129 0 3.669653 0 0 -0.255055 0.039533 0 3.662135 0
55
+ B B7 1 0.72412392 0.76343163 0.93596038 1 0 0.149632 0 3.396108 0 0 0.043083 0 3.663879 0 0 0.047201 0 3.669634 0 0 -0.255058 0.039615 0 3.662097 0
56
+ H H8 1 0.83070472 0.11580707 0.32243901 1 0 0.03926 0 0.934109 0 0 0.051966 0 1.00411 0 0 0.05234 0 1.003689 0 0 0.095677 0.051805 0 1.004169 0
57
+ H H9 1 0.33070538 0.38419337 0.82243864 1 0 0.039246 0 0.934119 0 0 0.051949 0 1.004127 0 0 0.052323 0 1.003706 0 0 0.095664 0.051785 0 1.004182 0
58
+ H H10 1 0.16929526 0.88419182 0.67756151 1 0 0.039288 0 0.934086 0 0 0.051984 0 1.004102 0 0 0.052357 0 1.003682 0 0 0.095688 0.051821 0 1.004161 0
59
+ H H11 1 0.66929460 0.61580661 0.17756188 1 0 0.039289 0 0.934091 0 0 0.051989 0 1.004098 0 0 0.052364 0 1.003676 0 0 0.095687 0.051824 0 1.004156 0
60
+ H H12 1 0.65021563 0.15846673 0.36427820 1 0 0.047119 0 0.929433 0 0 0.057156 0 1.000892 0 0 0.058942 0 0.998188 0 0 0.092197 0.055918 0 1.002676 0
61
+ H H13 1 0.15021513 0.34153360 0.86427776 1 0 0.047122 0 0.929402 0 0 0.057158 0 1.000861 0 0 0.058943 0 0.99816 0 0 0.092216 0.055905 0 1.002665 0
62
+ H H14 1 0.34978547 0.84153433 0.63572237 1 0 0.047056 0 0.929499 0 0 0.057155 0 1.0009 0 0 0.058939 0 0.998198 0 0 0.092201 0.055915 0 1.002683 0
63
+ H H15 1 0.84978485 0.65846637 0.13572275 1 0 0.04714 0 0.929407 0 0 0.057184 0 1.000845 0 0 0.058971 0 0.998143 0 0 0.092213 0.055928 0 1.002657 0
64
+ H H16 1 0.90847672 0.37522851 0.34149464 1 0 0.052181 0 0.950058 0 0 0.067141 0 1.019375 0 0 0.068367 0 1.018759 0 0 0.082235 0.066247 0 1.019732 0
65
+ H H17 1 0.40847717 0.12477308 0.84149417 1 0 0.052172 0 0.950079 0 0 0.067136 0 1.01939 0 0 0.068361 0 1.018775 0 0 0.082237 0.06624 0 1.019749 0
66
+ H H18 1 0.09152325 0.62477255 0.65850508 1 0 0.052182 0 0.950002 0 0 0.067125 0 1.019336 0 0 0.06835 0 1.018722 0 0 0.082226 0.06623 0 1.019696 0
67
+ H H19 1 0.59152392 0.87522798 0.15850560 1 0 0.052166 0 0.950069 0 0 0.067126 0 1.019396 0 0 0.068353 0 1.01878 0 0 0.082227 0.06623 0 1.019756 0
68
+ H H20 1 0.74448781 0.35785204 0.25658141 1 0 0.06805 0 0.946609 0 0 0.081891 0 1.014578 0 0 0.083649 0 1.013427 0 0 0.089645 0.080247 0 1.01601 0
69
+ H H21 1 0.24448716 0.14214829 0.75658169 1 0 0.06805 0 0.946587 0 0 0.081892 0 1.014552 0 0 0.083647 0 1.013403 0 0 0.089637 0.080244 0 1.015984 0
70
+ H H22 1 0.25551328 0.64214794 0.74341836 1 0 0.068056 0 0.94658 0 0 0.081884 0 1.014553 0 0 0.083639 0 1.013405 0 0 0.089636 0.080236 0 1.015987 0
71
+ H H23 1 0.75551282 0.85785277 0.24341883 1 0 0.068047 0 0.946575 0 0 0.081892 0 1.014541 0 0 0.083649 0 1.013392 0 0 0.089647 0.080245 0 1.015974 0
72
+ H H24 1 0.58696345 0.42764570 0.40438027 1 0 0.062853 0 0.939276 0 0 0.079898 0 1.003636 0 0 0.08119 0 1.002958 0 0 0.084232 0.07918 0 1.003431 0
73
+ H H25 1 0.08696274 0.07235462 0.90437973 1 0 0.062853 0 0.939237 0 0 0.079895 0 1.003603 0 0 0.081186 0 1.002924 0 0 0.084232 0.079176 0 1.003407 0
74
+ H H26 1 0.41303764 0.57235537 0.59561950 1 0 0.062775 0 0.939345 0 0 0.079884 0 1.003632 0 0 0.081174 0 1.002955 0 0 0.084232 0.079164 0 1.003433 0
75
+ H H27 1 0.91303723 0.92764536 0.09561999 1 0 0.06285 0 0.93929 0 0 0.07989 0 1.003646 0 0 0.081182 0 1.002965 0 0 0.084221 0.079167 0 1.003449 0
76
+ H H28 1 0.72042001 0.56309148 0.38353136 1 0 0.046031 0 0.957572 0 0 0.059431 0 1.029734 0 0 0.060597 0 1.029463 0 0 0.076561 0.05846 0 1.03041 0
77
+ H H29 1 0.22041958 0.93690929 0.88353096 1 0 0.046065 0 0.957519 0 0 0.059407 0 1.029766 0 0 0.06057 0 1.029502 0 0 0.076565 0.058448 0 1.030433 0
78
+ H H30 1 0.27958109 0.43690958 0.61646921 1 0 0.046069 0 0.957512 0 0 0.059397 0 1.029773 0 0 0.060568 0 1.029497 0 0 0.076559 0.058431 0 1.030438 0
79
+ H H31 1 0.77958151 0.06309068 0.11646881 1 0 0.046056 0 0.957537 0 0 0.059389 0 1.029782 0 0 0.060551 0 1.029518 0 0 0.076556 0.058427 0 1.030453 0
80
+ H H32 1 0.88423033 0.47828211 0.53622874 1 0 0.070429 0 0.982931 0 0 0.080853 0 1.058549 0 0 0.082423 0 1.058614 0 0 0.080526 0.079676 0 1.05902 0
81
+ H H33 1 0.38423036 0.02171818 0.03622849 1 0 0.070408 0 0.982961 0 0 0.080848 0 1.058545 0 0 0.082418 0 1.058609 0 0 0.08053 0.079669 0 1.059016 0
82
+ H H34 1 0.11576965 0.52171896 0.46377177 1 0 0.070439 0 0.982923 0 0 0.080836 0 1.058542 0 0 0.082406 0 1.058607 0 0 0.080521 0.079661 0 1.059008 0
83
+ H H35 1 0.61576962 0.97828179 0.96377202 1 0 0.070415 0 0.982951 0 0 0.08086 0 1.058535 0 0 0.082428 0 1.0586 0 0 0.080532 0.07968 0 1.05901 0
84
+ H H36 1 0.70187110 0.49740032 0.58162095 1 0 0.079128 0 0.971193 0 0 0.08948 0 1.041991 0 0 0.091604 0 1.041329 0 0 0.081564 0.087466 0 1.044284 0
85
+ H H37 1 0.20186998 0.00259878 0.08161985 1 0 0.079138 0 0.971165 0 0 0.089473 0 1.041979 0 0 0.091594 0 1.04132 0 0 0.08157 0.087455 0 1.044275 0
86
+ H H38 1 0.29813000 0.50259857 0.41837883 1 0 0.079137 0 0.971108 0 0 0.089434 0 1.041967 0 0 0.091555 0 1.041309 0 0 0.081563 0.087421 0 1.044255 0
87
+ H H39 1 0.79812999 0.99740010 0.91837988 1 0 0.07915 0 0.971179 0 0 0.089489 0 1.041992 0 0 0.091612 0 1.04133 0 0 0.08157 0.087469 0 1.044291 0
88
+ C C40 1 0.76985923 0.18918343 0.37369344 1 0 0.119844 0 3.655088 0 0 0.063188 0 3.935014 0 0 0.070365 0 3.9415 0 0 -0.083551 0.058536 0 3.929678 0
89
+ C C41 1 0.26985871 0.31081808 0.87369299 1 0 0.119855 0 3.655098 0 0 0.063204 0 3.935011 0 0 0.070383 0 3.941492 0 0 -0.083551 0.058568 0 3.929673 0
90
+ C C42 1 0.23014187 0.81081872 0.62630713 1 0 0.119843 0 3.655152 0 0 0.063155 0 3.935066 0 0 0.070334 0 3.94155 0 0 -0.083558 0.058516 0 3.929724 0
91
+ C C43 1 0.73014126 0.68918298 0.12630673 1 0 0.119755 0 3.655099 0 0 0.063106 0 3.935025 0 0 0.070281 0 3.941509 0 0 -0.083565 0.058471 0 3.929683 0
92
+ C C44 1 0.78832221 0.34692022 0.33982596 1 0 -0.1486 0 3.705866 0 0 -0.187449 0 3.969483 0 0 -0.189374 0 3.983315 0 0 -0.172437 -0.185869 0 3.959508 0
93
+ C C45 1 0.28832270 0.15308020 0.83982708 1 0 -0.148634 0 3.70592 0 0 -0.187457 0 3.969504 0 0 -0.189379 0 3.983334 0 0 -0.172432 -0.185878 0 3.959532 0
94
+ C C46 1 0.21167888 0.65307976 0.66017302 1 0 -0.148593 0 3.705822 0 0 -0.187431 0 3.969442 0 0 -0.189355 0 3.983274 0 0 -0.172425 -0.185851 0 3.959471 0
95
+ C C47 1 0.71167728 0.84691977 0.16017343 1 0 -0.148562 0 3.705855 0 0 -0.187411 0 3.969473 0 0 -0.189335 0 3.983305 0 0 -0.172436 -0.185839 0 3.959506 0
96
+ C C48 1 0.70802858 0.45088058 0.41183723 1 0 -0.061667 0 3.695211 0 0 -0.101857 0 3.959242 0 0 -0.102344 0 3.974696 0 0 -0.169112 -0.101147 0 3.947873 0
97
+ C C49 1 0.20803009 0.04911983 0.91183678 1 0 -0.061592 0 3.695092 0 0 -0.101841 0 3.959257 0 0 -0.102317 0 3.974689 0 0 -0.169133 -0.101146 0 3.947894 0
98
+ C C50 1 0.29197140 0.54912049 0.58816249 1 0 -0.06162 0 3.695327 0 0 -0.101831 0 3.959305 0 0 -0.102316 0 3.97475 0 0 -0.169142 -0.101127 0 3.947934 0
99
+ C C51 1 0.79197213 0.95088123 0.08816383 1 0 -0.061607 0 3.695123 0 0 -0.101824 0 3.959274 0 0 -0.102297 0 3.974695 0 0 -0.169096 -0.101122 0 3.947911 0
100
+ C C52 1 0.76923742 0.43360429 0.52808194 1 0 -0.371918 0 3.758012 0 0 -0.384584 0 4.003829 0 0 -0.391443 0 4.020669 0 0 -0.189675 -0.380254 0 3.994345 0
101
+ C C53 1 0.26923861 0.06639591 0.02808176 1 0 -0.37194 0 3.758051 0 0 -0.384552 0 4.00378 0 0 -0.391409 0 4.020624 0 0 -0.189663 -0.380209 0 3.99428 0
102
+ C C54 1 0.23076144 0.56639677 0.47191853 1 0 -0.371909 0 3.758081 0 0 -0.384481 0 4.003725 0 0 -0.391337 0 4.02057 0 0 -0.189634 -0.380145 0 3.994238 0
103
+ C C55 1 0.73076248 0.93360406 0.97191722 1 0 -0.371935 0 3.758022 0 0 -0.384565 0 4.003738 0 0 -0.391438 0 4.020619 0 0 -0.189678 -0.380201 0 3.994194 0
104
+ C C56 1 0.60990474 0.21274447 0.60165268 1 0 0.579136 0 3.500593 0 0 0.525406 0 3.84662 0 0 0.553352 0 3.821093 0 0 0.290354 0.505032 0 3.865374 0
105
+ C C57 1 0.10990498 0.28725566 0.10165332 1 0 0.579193 0 3.500513 0 0 0.525446 0 3.846576 0 0 0.553393 0 3.821045 0 0 0.290361 0.505068 0 3.865348 0
106
+ C C58 1 0.39009411 0.78725659 0.39834620 1 0 0.578762 0 3.501235 0 0 0.525427 0 3.846555 0 0 0.553371 0 3.821029 0 0 0.290385 0.505046 0 3.865334 0
107
+ C C59 1 0.89009499 0.71274432 0.89834640 1 0 0.579109 0 3.500581 0 0 0.525378 0 3.846613 0 0 0.553322 0 3.821086 0 0 0.290332 0.504981 0 3.865407 0
108
+ C C60 1 0.89916798 0.24173894 0.66534730 1 0 0.579983 0 3.529467 0 0 0.5263 0 3.873942 0 0 0.554166 0 3.848846 0 0 0.290029 0.506719 0 3.891157 0
109
+ C C61 1 0.39916819 0.25826144 0.16534635 1 0 0.580169 0 3.529089 0 0 0.526265 0 3.87391 0 0 0.554131 0 3.848811 0 0 0.290004 0.506693 0 3.891112 0
110
+ C C62 1 0.10083200 0.75826103 0.33465401 1 0 0.580229 0 3.529047 0 0 0.526261 0 3.873961 0 0 0.554125 0 3.848865 0 0 0.289994 0.506678 0 3.891182 0
111
+ C C63 1 0.60083179 0.74173854 0.83465417 1 0 0.580088 0 3.529222 0 0 0.526043 0 3.874267 0 0 0.553887 0 3.8492 0 0 0.289945 0.506459 0 3.891491 0
112
+ O O64 1 0.82746161 0.16278347 0.48143759 1 0 -0.5537 0 2.335137 0 0 -0.477898 0 2.590491 0 0 -0.496456 0 2.591517 0 0 -0.365003 -0.463374 0 2.589568 0
113
+ O O65 1 0.32746112 0.33721597 0.98143795 1 0 -0.553777 0 2.335225 0 0 -0.477915 0 2.59051 0 0 -0.496475 0 2.59154 0 0 -0.36501 -0.463394 0 2.589584 0
114
+ O O66 1 0.17253948 0.83721650 0.51856218 1 0 -0.553705 0 2.335261 0 0 -0.477892 0 2.590546 0 0 -0.496453 0 2.591574 0 0 -0.364989 -0.463367 0 2.589625 0
115
+ O O67 1 0.67253886 0.66278291 0.01856177 1 0 -0.553759 0 2.335209 0 0 -0.477892 0 2.590475 0 0 -0.49645 0 2.591501 0 0 -0.365016 -0.463369 0 2.589542 0
116
+ F F68 1 0.49332268 0.23872689 0.52453758 1 0 -0.290605 0 1.172748 0 0 -0.244121 0 1.34994 0 0 -0.255862 0 1.334 0 0 -0.158813 -0.23435 0 1.359644 0
117
+ F F69 1 0.99332103 0.26126912 0.02453954 1 0 -0.290644 0 1.172756 0 0 -0.244115 0 1.349931 0 0 -0.255856 0 1.333989 0 0 -0.158798 -0.234344 0 1.359646 0
118
+ F F70 1 0.50667840 0.76127200 0.47546061 1 0 -0.290294 0 1.172759 0 0 -0.24411 0 1.349881 0 0 -0.25585 0 1.333941 0 0 -0.158808 -0.234334 0 1.359592 0
119
+ F F71 1 0.00667782 0.73872759 0.97546093 1 0 -0.290598 0 1.172736 0 0 -0.244103 0 1.349926 0 0 -0.255842 0 1.333986 0 0 -0.158797 -0.234324 0 1.359643 0
120
+ F F72 1 0.59535370 0.06598957 0.62465816 1 0 -0.286865 0 1.18235 0 0 -0.252492 0 1.364892 0 0 -0.26217 0 1.346561 0 0 -0.155521 -0.244685 0 1.376911 0
121
+ F F73 1 0.09535292 0.43401166 0.12465643 1 0 -0.286872 0 1.182204 0 0 -0.252518 0 1.364831 0 0 -0.262197 0 1.3465 0 0 -0.155517 -0.244709 0 1.376857 0
122
+ F F74 1 0.40464628 0.93401149 0.37534236 1 0 -0.286931 0 1.182481 0 0 -0.252513 0 1.364868 0 0 -0.26219 0 1.346539 0 0 -0.155534 -0.244701 0 1.376892 0
123
+ F F75 1 0.90464594 0.56598832 0.87534324 1 0 -0.286866 0 1.182229 0 0 -0.252499 0 1.364838 0 0 -0.262178 0 1.34651 0 0 -0.155521 -0.244684 0 1.376869 0
124
+ F F76 1 0.56449764 0.28350586 0.69152081 1 0 -0.287884 0 1.172289 0 0 -0.245342 0 1.348309 0 0 -0.256907 0 1.333041 0 0 -0.136865 -0.236868 0 1.359025 0
125
+ F F77 1 0.06449896 0.21649538 0.19152307 1 0 -0.287933 0 1.172275 0 0 -0.245382 0 1.348311 0 0 -0.256947 0 1.333039 0 0 -0.136895 -0.236907 0 1.359034 0
126
+ F F78 1 0.43550119 0.71649520 0.30847727 1 0 -0.287959 0 1.172494 0 0 -0.245364 0 1.348305 0 0 -0.256927 0 1.333035 0 0 -0.13689 -0.236884 0 1.359026 0
127
+ F F79 1 0.93550102 0.78350459 0.80847824 1 0 -0.287871 0 1.172324 0 0 -0.245339 0 1.348354 0 0 -0.256903 0 1.333085 0 0 -0.136851 -0.236855 0 1.35908 0
128
+ F F80 1 0.04277604 0.28606194 0.64230089 1 0 -0.285734 0 1.184433 0 0 -0.235074 0 1.356566 0 0 -0.247448 0 1.342144 0 0 -0.153245 -0.225881 0 1.366395 0
129
+ F F81 1 0.54277769 0.21393600 0.14229901 1 0 -0.28579 0 1.184283 0 0 -0.235084 0 1.356491 0 0 -0.247456 0 1.342067 0 0 -0.153259 -0.225895 0 1.366319 0
130
+ F F82 1 0.95722283 0.71393804 0.35770196 1 0 -0.285784 0 1.18431 0 0 -0.235102 0 1.356527 0 0 -0.247476 0 1.342104 0 0 -0.153256 -0.225903 0 1.366354 0
131
+ F F83 1 0.45722229 0.78606289 0.85770150 1 0 -0.285762 0 1.184363 0 0 -0.235018 0 1.356611 0 0 -0.247387 0 1.342194 0 0 -0.153212 -0.225824 0 1.36644 0
132
+ F F84 1 0.92009009 0.09859502 0.70041718 1 0 -0.29311 0 1.159042 0 0 -0.252511 0 1.334455 0 0 -0.263625 0 1.318546 0 0 -0.156302 -0.244556 0 1.345471 0
133
+ F F85 1 0.42009264 0.40140540 0.20041559 1 0 -0.293173 0 1.158952 0 0 -0.252492 0 1.334431 0 0 -0.263605 0 1.318519 0 0 -0.156291 -0.244544 0 1.345447 0
134
+ F F86 1 0.07990877 0.90140386 0.29958328 1 0 -0.293168 0 1.158959 0 0 -0.252488 0 1.334455 0 0 -0.263602 0 1.318545 0 0 -0.156278 -0.24453 0 1.345473 0
135
+ F F87 1 0.57990732 0.59859567 0.79958334 1 0 -0.293171 0 1.158974 0 0 -0.252445 0 1.334488 0 0 -0.263543 0 1.318576 0 0 -0.156274 -0.244489 0 1.345504 0
136
+ F F88 1 0.87088003 0.31866867 0.75566578 1 0 -0.276272 0 1.216056 0 0 -0.238131 0 1.401047 0 0 -0.249261 0 1.383989 0 0 -0.158803 -0.229473 0 1.411983 0
137
+ F F89 1 0.37088131 0.18133283 0.25566644 1 0 -0.27635 0 1.215954 0 0 -0.238153 0 1.401017 0 0 -0.249284 0 1.383958 0 0 -0.158804 -0.229501 0 1.41195 0
138
+ F F90 1 0.12911883 0.68133130 0.24433548 1 0 -0.276295 0 1.215922 0 0 -0.238111 0 1.401011 0 0 -0.24924 0 1.383953 0 0 -0.158785 -0.229448 0 1.411947 0
139
+ F F91 1 0.62911868 0.81866823 0.74433567 1 0 -0.276279 0 1.216039 0 0 -0.238074 0 1.401123 0 0 -0.249199 0 1.384071 0 0 -0.158789 -0.229419 0 1.412064 0
qmof_database/relaxed_structures/qmof-04e9906.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH15C8S2N5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.66222068
5
+ _cell_length_b 7.75936816
6
+ _cell_length_c 22.24787782
7
+ _cell_angle_alpha 89.99996108
8
+ _cell_angle_beta 90.00004606
9
+ _cell_angle_gamma 105.54861203
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH15C8S2N5
12
+ _chemical_formula_sum 'Cd4 H60 C32 S8 N20'
13
+ _cell_volume 1274.31784962
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 0.52339894 0.22695828 0.10943655 1 0 0.962414 0 1.865656 0 0 0.77815 0 2.306456 0 0 0.824586 0 2.268896 0 0 0.738144 0.74583 0 2.331689 0
49
+ Cd Cd1 1 0.97659677 0.77304295 0.60943660 1 0 0.962386 0 1.86577 0 0 0.77814 0 2.306555 0 0 0.824576 0 2.268991 0 0 0.738141 0.745826 0 2.331791 0
50
+ Cd Cd2 1 0.47659758 0.77304019 0.89056402 1 0 0.962381 0 1.86582 0 0 0.778147 0 2.306634 0 0 0.824576 0 2.269064 0 0 0.738142 0.745831 0 2.331872 0
51
+ Cd Cd3 1 0.02340082 0.22695953 0.39056307 1 0 0.962386 0 1.865624 0 0 0.778141 0 2.30639 0 0 0.824576 0 2.26883 0 0 0.738119 0.745824 0 2.331623 0
52
+ H H4 1 0.51312009 0.90391776 0.18600377 1 0 0.267221 0 0.97659 0 0 0.249834 0 1.054101 0 0 0.255915 0 1.050387 0 0 0.259845 0.2455 0 1.056759 0
53
+ H H5 1 0.98687612 0.09608470 0.68600443 1 0 0.267182 0 0.976698 0 0 0.249783 0 1.054204 0 0 0.255865 0 1.050487 0 0 0.259809 0.24545 0 1.056862 0
54
+ H H6 1 0.48688202 0.09608208 0.81399725 1 0 0.267215 0 0.976633 0 0 0.249855 0 1.054116 0 0 0.255935 0 1.050402 0 0 0.259845 0.24552 0 1.056772 0
55
+ H H7 1 0.01312278 0.90391779 0.31399479 1 0 0.267224 0 0.976623 0 0 0.249836 0 1.054139 0 0 0.255917 0 1.050423 0 0 0.259846 0.245501 0 1.056795 0
56
+ H H8 1 0.64932640 0.93307583 0.12710199 1 0 0.277522 0 0.921997 0 0 0.271039 0 0.976063 0 0 0.275678 0 0.974029 0 0 0.285697 0.267739 0 0.977562 0
57
+ H H9 1 0.85067135 0.06692805 0.62710217 1 0 0.27762 0 0.921923 0 0 0.271124 0 0.975995 0 0 0.275763 0 0.973962 0 0 0.285716 0.267824 0 0.977497 0
58
+ H H10 1 0.35067546 0.06692800 0.87289858 1 0 0.27765 0 0.921895 0 0 0.271176 0 0.975927 0 0 0.275815 0 0.973889 0 0 0.285752 0.267876 0 0.977428 0
59
+ H H11 1 0.14932624 0.93307443 0.37289840 1 0 0.277521 0 0.921972 0 0 0.27104 0 0.976033 0 0 0.275678 0 0.974 0 0 0.285682 0.26774 0 0.977535 0
60
+ H H12 1 0.84426074 0.98355581 0.21375297 1 0 0.050061 0 0.939159 0 0 0.071002 0 0.997954 0 0 0.071305 0 0.998002 0 0 0.089698 0.07068 0 0.998068 0
61
+ H H13 1 0.65573255 0.01644525 0.71375086 1 0 0.050112 0 0.939099 0 0 0.071011 0 0.997947 0 0 0.071313 0 0.997994 0 0 0.089698 0.070689 0 0.998061 0
62
+ H H14 1 0.15574208 0.01644670 0.78624804 1 0 0.050073 0 0.939174 0 0 0.071002 0 0.997992 0 0 0.071304 0 0.998041 0 0 0.089693 0.070681 0 0.998107 0
63
+ H H15 1 0.34426658 0.98355322 0.28624926 1 0 0.050161 0 0.93913 0 0 0.071049 0 0.997966 0 0 0.071352 0 0.998013 0 0 0.089717 0.070729 0 0.998082 0
64
+ H H16 1 0.72012406 0.12826893 0.24219442 1 0 0.066882 0 0.926914 0 0 0.087587 0 0.983497 0 0 0.087631 0 0.984247 0 0 0.102934 0.08745 0 0.983115 0
65
+ H H17 1 0.77986738 0.87173475 0.74219394 1 0 0.066822 0 0.927005 0 0 0.087509 0 0.983612 0 0 0.087551 0 0.984364 0 0 0.102939 0.087372 0 0.983233 0
66
+ H H18 1 0.27987876 0.87173358 0.75780615 1 0 0.066889 0 0.926885 0 0 0.087574 0 0.98349 0 0 0.087618 0 0.984241 0 0 0.102949 0.087437 0 0.983109 0
67
+ H H19 1 0.22013306 0.12826373 0.25780528 1 0 0.06689 0 0.926933 0 0 0.087569 0 0.983534 0 0 0.087611 0 0.984288 0 0 0.102961 0.087431 0 0.983153 0
68
+ H H20 1 0.01736702 0.29087823 0.19682054 1 0 0.062159 0 0.956231 0 0 0.075717 0 1.024467 0 0 0.075507 0 1.025895 0 0 0.093899 0.075781 0 1.023553 0
69
+ H H21 1 0.48263267 0.70912310 0.69681835 1 0 0.062169 0 0.956252 0 0 0.07569 0 1.024522 0 0 0.075479 0 1.025951 0 0 0.09391 0.075753 0 1.023609 0
70
+ H H22 1 0.98262926 0.70912424 0.80318003 1 0 0.062149 0 0.956204 0 0 0.075665 0 1.024496 0 0 0.075458 0 1.025914 0 0 0.093897 0.075728 0 1.023585 0
71
+ H H23 1 0.51736908 0.29087539 0.30318131 1 0 0.062175 0 0.956266 0 0 0.075715 0 1.024507 0 0 0.075506 0 1.025933 0 0 0.093917 0.075781 0 1.023593 0
72
+ H H24 1 0.94604458 0.18878498 0.12626159 1 0 0.064872 0 0.947826 0 0 0.08223 0 1.012873 0 0 0.082323 0 1.013481 0 0 0.095455 0.082064 0 1.012561 0
73
+ H H25 1 0.55395306 0.81121356 0.62625926 1 0 0.064802 0 0.947848 0 0 0.082166 0 1.012906 0 0 0.082251 0 1.013521 0 0 0.095425 0.082002 0 1.012593 0
74
+ H H26 1 0.05395527 0.81121618 0.87374033 1 0 0.064816 0 0.94783 0 0 0.082176 0 1.012888 0 0 0.082256 0 1.01351 0 0 0.095424 0.082012 0 1.012576 0
75
+ H H27 1 0.44604643 0.18878625 0.37373996 1 0 0.064835 0 0.9479 0 0 0.082195 0 1.012937 0 0 0.082279 0 1.013554 0 0 0.09544 0.08203 0 1.012627 0
76
+ H H28 1 0.78390056 0.43950602 0.19005279 1 0 0.235752 0 0.94875 0 0 0.226378 0 1.009749 0 0 0.230638 0 1.008881 0 0 0.276322 0.223333 0 1.010442 0
77
+ H H29 1 0.71609792 0.56049510 0.69005282 1 0 0.235676 0 0.94877 0 0 0.226263 0 1.009832 0 0 0.230522 0 1.008968 0 0 0.276278 0.223215 0 1.01053 0
78
+ H H30 1 0.21609929 0.56049513 0.80994688 1 0 0.235752 0 0.948714 0 0 0.226376 0 1.009733 0 0 0.230638 0 1.00886 0 0 0.276329 0.223329 0 1.010428 0
79
+ H H31 1 0.28390324 0.43950606 0.30994595 1 0 0.235741 0 0.948727 0 0 0.226369 0 1.00973 0 0 0.230629 0 1.008862 0 0 0.2763 0.223325 0 1.010423 0
80
+ H H32 1 0.94555380 0.43786412 0.07083066 1 0 0.06482 0 0.935069 0 0 0.084646 0 0.995538 0 0 0.084637 0 0.996078 0 0 0.103921 0.084571 0 0.995229 0
81
+ H H33 1 0.55444670 0.56213586 0.57083108 1 0 0.064835 0 0.935078 0 0 0.084671 0 0.99555 0 0 0.084661 0 0.99609 0 0 0.103936 0.084597 0 0.995241 0
82
+ H H34 1 0.05444438 0.56213569 0.92916901 1 0 0.064841 0 0.935082 0 0 0.084663 0 0.995553 0 0 0.084653 0 0.996092 0 0 0.103925 0.084589 0 0.995244 0
83
+ H H35 1 0.44555576 0.43786531 0.42916813 1 0 0.064841 0 0.935114 0 0 0.084651 0 0.995586 0 0 0.084642 0 0.996125 0 0 0.103921 0.084579 0 0.99528 0
84
+ H H36 1 0.02605636 0.59974847 0.12806248 1 0 0.057852 0 0.955504 0 0 0.067667 0 1.031549 0 0 0.068425 0 1.031861 0 0 0.087425 0.067058 0 1.031402 0
85
+ H H37 1 0.47394213 0.40024895 0.62806307 1 0 0.057842 0 0.955463 0 0 0.067663 0 1.031516 0 0 0.06842 0 1.031829 0 0 0.087423 0.067052 0 1.03137 0
86
+ H H38 1 0.97394016 0.40024999 0.87193674 1 0 0.05785 0 0.955466 0 0 0.067659 0 1.031519 0 0 0.068415 0 1.031831 0 0 0.087423 0.067048 0 1.031375 0
87
+ H H39 1 0.52605867 0.59975087 0.37193750 1 0 0.057849 0 0.955479 0 0 0.067654 0 1.031519 0 0 0.06841 0 1.031832 0 0 0.087417 0.067044 0 1.031375 0
88
+ H H40 1 0.72112152 0.66787170 0.12764051 1 0 0.069864 0 0.932561 0 0 0.086679 0 0.996257 0 0 0.087229 0 0.99639 0 0 0.105403 0.086184 0 0.99628 0
89
+ H H41 1 0.77887815 0.33212952 0.62764106 1 0 0.0699 0 0.93271 0 0 0.086734 0 0.996382 0 0 0.087285 0 0.996516 0 0 0.105427 0.086239 0 0.996404 0
90
+ H H42 1 0.27887370 0.33212675 0.87235871 1 0 0.069903 0 0.932602 0 0 0.086726 0 0.996319 0 0 0.087275 0 0.996456 0 0 0.105415 0.086229 0 0.99634 0
91
+ H H43 1 0.22112135 0.66787030 0.37235906 1 0 0.069889 0 0.93263 0 0 0.086723 0 0.996334 0 0 0.087273 0 0.996468 0 0 0.105419 0.086228 0 0.996354 0
92
+ H H44 1 0.85462581 0.73703815 0.06209944 1 0 0.063178 0 0.940144 0 0 0.078067 0 1.007874 0 0 0.078245 0 1.00843 0 0 0.093685 0.077841 0 1.007606 0
93
+ H H45 1 0.64537361 0.26295782 0.56209951 1 0 0.063186 0 0.940133 0 0 0.078072 0 1.007872 0 0 0.078249 0 1.008427 0 0 0.093681 0.077848 0 1.007602 0
94
+ H H46 1 0.14537036 0.26295898 0.93789978 1 0 0.063182 0 0.940131 0 0 0.078105 0 1.007846 0 0 0.078281 0 1.008402 0 0 0.093698 0.077867 0 1.007584 0
95
+ H H47 1 0.35462648 0.73703933 0.43790016 1 0 0.063182 0 0.940134 0 0 0.078109 0 1.007852 0 0 0.078286 0 1.008405 0 0 0.093684 0.077872 0 1.007592 0
96
+ H H48 1 0.78075730 0.41464963 0.99033676 1 0 0.075834 0 0.94885 0 0 0.095435 0 1.004316 0 0 0.09539 0 1.005441 0 0 0.106402 0.095377 0 1.003676 0
97
+ H H49 1 0.71924069 0.58534705 0.49033758 1 0 0.075847 0 0.948858 0 0 0.095462 0 1.004302 0 0 0.095418 0 1.00543 0 0 0.106417 0.095408 0 1.00367 0
98
+ H H50 1 0.21923815 0.58534482 0.00966246 1 0 0.075834 0 0.948872 0 0 0.09546 0 1.004291 0 0 0.095422 0 1.005424 0 0 0.106415 0.095405 0 1.003657 0
99
+ H H51 1 0.28075809 0.41465009 0.50966253 1 0 0.075842 0 0.948905 0 0 0.095453 0 1.00435 0 0 0.095406 0 1.005475 0 0 0.106417 0.095395 0 1.003712 0
100
+ H H52 1 0.74256142 0.62372354 0.96909695 1 0 0.0461 0 0.968968 0 0 0.056284 0 1.048653 0 0 0.056832 0 1.048578 0 0 0.087374 0.055837 0 1.048784 0
101
+ H H53 1 0.75743914 0.37627319 0.46909784 1 0 0.046083 0 0.968971 0 0 0.056271 0 1.048656 0 0 0.056822 0 1.048583 0 0 0.087358 0.055831 0 1.048787 0
102
+ H H54 1 0.25743795 0.37627093 0.03090271 1 0 0.046046 0 0.968963 0 0 0.056247 0 1.048634 0 0 0.056802 0 1.048568 0 0 0.087368 0.055805 0 1.04876 0
103
+ H H55 1 0.24256392 0.62372531 0.53090228 1 0 0.046082 0 0.968949 0 0 0.056274 0 1.048639 0 0 0.056821 0 1.048564 0 0 0.087376 0.055826 0 1.048767 0
104
+ H H56 1 0.53394106 0.74598039 0.03087664 1 0 0.055588 0 0.959363 0 0 0.070187 0 1.031108 0 0 0.069553 0 1.032619 0 0 0.094258 0.070555 0 1.030137 0
105
+ H H57 1 0.96605675 0.25401962 0.53087815 1 0 0.055575 0 0.959364 0 0 0.070159 0 1.031142 0 0 0.069524 0 1.032655 0 0 0.094246 0.070525 0 1.030171 0
106
+ H H58 1 0.46605511 0.25401673 0.96912168 1 0 0.055527 0 0.959392 0 0 0.070141 0 1.031138 0 0 0.069505 0 1.032655 0 0 0.094262 0.070509 0 1.030164 0
107
+ H H59 1 0.03394440 0.74598154 0.46912241 1 0 0.055542 0 0.959367 0 0 0.070135 0 1.031135 0 0 0.069501 0 1.032647 0 0 0.094251 0.070502 0 1.030163 0
108
+ H H60 1 0.43025750 0.62165962 0.09483150 1 0 0.074105 0 0.949947 0 0 0.091135 0 1.011593 0 0 0.090911 0 1.012959 0 0 0.103801 0.091168 0 1.010775 0
109
+ H H61 1 0.06974199 0.37834186 0.59483243 1 0 0.07406 0 0.94996 0 0 0.091107 0 1.011608 0 0 0.090882 0 1.012974 0 0 0.103786 0.091137 0 1.010789 0
110
+ H H62 1 0.56973937 0.37834018 0.90516772 1 0 0.074121 0 0.949957 0 0 0.091176 0 1.011596 0 0 0.090952 0 1.012967 0 0 0.103838 0.091205 0 1.010778 0
111
+ H H63 1 0.93025916 0.62165930 0.40516859 1 0 0.074096 0 0.949944 0 0 0.091132 0 1.011591 0 0 0.090908 0 1.012957 0 0 0.103799 0.091166 0 1.010774 0
112
+ C C64 1 0.76864852 0.08019601 0.20057383 1 0 0.068133 0 3.643317 0 0 0.012425 0 3.90506 0 0 0.016456 0 3.917397 0 0 -0.077064 0.009743 0 3.896509 0
113
+ C C65 1 0.73134403 0.91980240 0.70057243 1 0 0.068033 0 3.643449 0 0 0.012354 0 3.905213 0 0 0.01639 0 3.917538 0 0 -0.077153 0.009666 0 3.896672 0
114
+ C C66 1 0.23135133 0.91980515 0.79942718 1 0 0.068081 0 3.643308 0 0 0.012387 0 3.905058 0 0 0.016417 0 3.917392 0 0 -0.077098 0.0097 0 3.896517 0
115
+ C C67 1 0.26865284 0.08019741 0.29942634 1 0 0.067921 0 3.643443 0 0 0.012263 0 3.905175 0 0 0.016298 0 3.917503 0 0 -0.077158 0.009574 0 3.896633 0
116
+ C C68 1 0.89844046 0.23641710 0.16818108 1 0 0.002951 0 3.644171 0 0 -0.053113 0 3.902441 0 0 -0.050099 0 3.916209 0 0 -0.078161 -0.055004 0 3.892915 0
117
+ C C69 1 0.60155666 0.76358405 0.66818103 1 0 0.003089 0 3.644132 0 0 -0.052937 0 3.902353 0 0 -0.049916 0 3.916118 0 0 -0.078105 -0.054829 0 3.892827 0
118
+ C C70 1 0.10156366 0.76358541 0.83181904 1 0 0.003053 0 3.64424 0 0 -0.052974 0 3.902468 0 0 -0.04995 0 3.916238 0 0 -0.078104 -0.054862 0 3.892944 0
119
+ C C71 1 0.39844247 0.23641443 0.33181999 1 0 0.00304 0 3.644246 0 0 -0.052988 0 3.902437 0 0 -0.04997 0 3.916205 0 0 -0.078132 -0.054878 0 3.892915 0
120
+ C C72 1 0.90308115 0.50883956 0.10853671 1 0 0.012792 0 3.656586 0 0 -0.046972 0 3.917582 0 0 -0.043339 0 3.929781 0 0 -0.075655 -0.049292 0 3.909095 0
121
+ C C73 1 0.59691480 0.49115766 0.60853627 1 0 0.012838 0 3.656425 0 0 -0.046943 0 3.917451 0 0 -0.043307 0 3.929647 0 0 -0.075654 -0.04926 0 3.908953 0
122
+ C C74 1 0.09691573 0.49116024 0.89146341 1 0 0.012782 0 3.656559 0 0 -0.046928 0 3.917532 0 0 -0.043307 0 3.929763 0 0 -0.075646 -0.049242 0 3.909029 0
123
+ C C75 1 0.40308541 0.50884484 0.39146250 1 0 0.012776 0 3.656591 0 0 -0.046899 0 3.917532 0 0 -0.043267 0 3.929734 0 0 -0.075622 -0.049218 0 3.909038 0
124
+ C C76 1 0.77703856 0.61889715 0.08747310 1 0 -0.034019 0 3.641659 0 0 -0.089365 0 3.899021 0 0 -0.086136 0 3.911336 0 0 -0.073395 -0.091411 0 3.890483 0
125
+ C C77 1 0.72296292 0.38110146 0.58747362 1 0 -0.034129 0 3.641871 0 0 -0.089482 0 3.899279 0 0 -0.086252 0 3.911589 0 0 -0.073416 -0.091527 0 3.89074 0
126
+ C C78 1 0.22295927 0.38110132 0.91252612 1 0 -0.034083 0 3.64166 0 0 -0.089497 0 3.899106 0 0 -0.086269 0 3.911414 0 0 -0.07341 -0.091531 0 3.890566 0
127
+ C C79 1 0.27704215 0.61889972 0.41252605 1 0 -0.034037 0 3.641652 0 0 -0.089498 0 3.899145 0 0 -0.086268 0 3.911454 0 0 -0.073404 -0.091535 0 3.890608 0
128
+ C C80 1 0.67972521 0.49116659 0.98924810 1 0 -0.035197 0 3.667156 0 0 -0.090387 0 3.918232 0 0 -0.087568 0 3.931311 0 0 -0.079042 -0.092111 0 3.908968 0
129
+ C C81 1 0.82027705 0.50883146 0.48924896 1 0 -0.035201 0 3.667292 0 0 -0.090375 0 3.918335 0 0 -0.087573 0 3.931442 0 0 -0.079035 -0.092127 0 3.909108 0
130
+ C C82 1 0.32027321 0.50882921 0.01075112 1 0 -0.035061 0 3.667095 0 0 -0.090244 0 3.918114 0 0 -0.087472 0 3.931256 0 0 -0.078997 -0.091987 0 3.908873 0
131
+ C C83 1 0.17972862 0.49116706 0.51075160 1 0 -0.035135 0 3.66714 0 0 -0.090313 0 3.918177 0 0 -0.087496 0 3.931262 0 0 -0.079027 -0.092035 0 3.908912 0
132
+ C C84 1 0.47857854 0.60955849 0.04897950 1 0 -0.031339 0 3.657994 0 0 -0.087783 0 3.910903 0 0 -0.084372 0 3.924307 0 0 -0.076239 -0.089952 0 3.901647 0
133
+ C C85 1 0.02142075 0.39043772 0.54898041 1 0 -0.031161 0 3.657786 0 0 -0.087626 0 3.910774 0 0 -0.084224 0 3.924163 0 0 -0.076178 -0.089797 0 3.901508 0
134
+ C C86 1 0.52141953 0.39043598 0.95101927 1 0 -0.031197 0 3.657899 0 0 -0.087664 0 3.910838 0 0 -0.084268 0 3.924233 0 0 -0.076237 -0.089835 0 3.901574 0
135
+ C C87 1 0.97858064 0.60955944 0.45101971 1 0 -0.031164 0 3.657883 0 0 -0.087621 0 3.910854 0 0 -0.084217 0 3.924251 0 0 -0.076177 -0.089789 0 3.901598 0
136
+ C C88 1 0.25804934 0.94765444 0.01139112 1 0 0.286444 0 4.009025 0 0 0.265489 0 4.320861 0 0 0.286321 0 4.333424 0 0 0.142339 0.251291 0 4.31226 0
137
+ C C89 1 0.24194703 0.05234581 0.51139128 1 0 0.286512 0 4.009037 0 0 0.265558 0 4.320858 0 0 0.286385 0 4.333419 0 0 0.142389 0.251362 0 4.312255 0
138
+ C C90 1 0.74195051 0.05234671 0.98860945 1 0 0.286438 0 4.009139 0 0 0.265484 0 4.320967 0 0 0.28631 0 4.333529 0 0 0.142375 0.251286 0 4.312361 0
139
+ C C91 1 0.75805187 0.94765668 0.48860929 1 0 0.286407 0 4.009035 0 0 0.265452 0 4.320867 0 0 0.286283 0 4.333431 0 0 0.142317 0.251254 0 4.312266 0
140
+ C C92 1 0.34175548 0.49113690 0.19797618 1 0 0.288827 0 4.072255 0 0 0.266697 0 4.381636 0 0 0.290153 0 4.393202 0 0 0.137041 0.250801 0 4.373483 0
141
+ C C93 1 0.15824826 0.50886980 0.69797710 1 0 0.288732 0 4.072138 0 0 0.266598 0 4.381535 0 0 0.290055 0 4.393103 0 0 0.136982 0.250701 0 4.373382 0
142
+ C C94 1 0.65824484 0.50887093 0.80202439 1 0 0.288788 0 4.07219 0 0 0.26666 0 4.38157 0 0 0.290118 0 4.393135 0 0 0.136999 0.250765 0 4.373418 0
143
+ C C95 1 0.84176205 0.49113142 0.30202347 1 0 0.288947 0 4.072457 0 0 0.26682 0 4.38183 0 0 0.290276 0 4.393391 0 0 0.137115 0.250922 0 4.373682 0
144
+ S S96 1 0.19995247 0.02704699 0.07413923 1 0 -0.32925 0 2.16106 0 0 -0.292121 0 2.487934 0 0 -0.307829 0 2.478237 0 0 -0.132838 -0.281233 0 2.494439 0
145
+ S S97 1 0.30004248 0.97294247 0.57414143 1 0 -0.329372 0 2.160887 0 0 -0.292238 0 2.487756 0 0 -0.307947 0 2.478055 0 0 -0.132896 -0.281352 0 2.494263 0
146
+ S S98 1 0.80004548 0.97294213 0.92585909 1 0 -0.329306 0 2.160907 0 0 -0.292169 0 2.487773 0 0 -0.307876 0 2.478072 0 0 -0.132868 -0.281283 0 2.494279 0
147
+ S S99 1 0.69995785 0.02705067 0.42586094 1 0 -0.329233 0 2.161036 0 0 -0.292099 0 2.487896 0 0 -0.307807 0 2.478197 0 0 -0.132828 -0.281209 0 2.494401 0
148
+ S S100 1 0.27639200 0.65680440 0.22570239 1 0 -0.360593 0 2.071336 0 0 -0.339888 0 2.373488 0 0 -0.354302 0 2.367292 0 0 -0.147588 -0.329812 0 2.377613 0
149
+ S S101 1 0.22360870 0.34319556 0.72570202 1 0 -0.360539 0 2.071261 0 0 -0.339836 0 2.373417 0 0 -0.354248 0 2.36722 0 0 -0.147577 -0.329757 0 2.377537 0
150
+ S S102 1 0.72360701 0.34320342 0.77429908 1 0 -0.360494 0 2.071296 0 0 -0.339791 0 2.373439 0 0 -0.354202 0 2.367244 0 0 -0.147539 -0.329711 0 2.377555 0
151
+ S S103 1 0.77639174 0.65680292 0.27429765 1 0 -0.360623 0 2.071173 0 0 -0.339927 0 2.37332 0 0 -0.354342 0 2.367124 0 0 -0.147594 -0.329844 0 2.377444 0
152
+ N N104 1 0.61057769 0.99721691 0.16276425 1 0 -0.635103 0 3.133076 0 0 -0.578026 0 3.371641 0 0 -0.597764 0 3.373252 0 0 -0.636869 -0.564129 0 3.370177 0
153
+ N N105 1 0.88941716 0.00278557 0.66276446 1 0 -0.635179 0 3.133181 0 0 -0.578066 0 3.371727 0 0 -0.597815 0 3.373347 0 0 -0.636852 -0.564166 0 3.37026 0
154
+ N N106 1 0.38942512 0.00278560 0.83723676 1 0 -0.635237 0 3.133043 0 0 -0.578197 0 3.371612 0 0 -0.597932 0 3.373215 0 0 -0.636936 -0.564296 0 3.370146 0
155
+ N N107 1 0.11058007 0.99721557 0.33723521 1 0 -0.635077 0 3.133124 0 0 -0.577991 0 3.371657 0 0 -0.597731 0 3.373266 0 0 -0.636844 -0.564092 0 3.370192 0
156
+ N N108 1 0.80746661 0.37410327 0.15198310 1 0 -0.405003 0 3.254644 0 0 -0.324892 0 3.494187 0 0 -0.343726 0 3.508031 0 0 -0.497943 -0.311809 0 3.484363 0
157
+ N N109 1 0.69253250 0.62590058 0.65198221 1 0 -0.404902 0 3.254512 0 0 -0.32475 0 3.494053 0 0 -0.343583 0 3.507884 0 0 -0.497868 -0.311663 0 3.484228 0
158
+ N N110 1 0.19253169 0.62590188 0.84801702 1 0 -0.40501 0 3.254734 0 0 -0.324914 0 3.494275 0 0 -0.343744 0 3.508098 0 0 -0.49796 -0.311818 0 3.484427 0
159
+ N N111 1 0.30746865 0.37410058 0.34801701 1 0 -0.404996 0 3.254647 0 0 -0.324913 0 3.494187 0 0 -0.343743 0 3.508013 0 0 -0.497912 -0.311821 0 3.484346 0
160
+ N N112 1 0.62204763 0.51494140 0.05136807 1 0 -0.227932 0 3.223256 0 0 -0.125991 0 3.456666 0 0 -0.144924 0 3.479509 0 0 -0.339646 -0.11284 0 3.44049 0
161
+ N N113 1 0.87795247 0.48505727 0.55136861 1 0 -0.227955 0 3.223298 0 0 -0.126059 0 3.456824 0 0 -0.144982 0 3.479648 0 0 -0.339665 -0.112901 0 3.440655 0
162
+ N N114 1 0.37794984 0.48505574 0.94863160 1 0 -0.227953 0 3.223057 0 0 -0.126085 0 3.456691 0 0 -0.144976 0 3.479464 0 0 -0.339704 -0.112938 0 3.440547 0
163
+ N N115 1 0.12205094 0.51494257 0.44863196 1 0 -0.228013 0 3.223203 0 0 -0.126078 0 3.456696 0 0 -0.145011 0 3.479538 0 0 -0.339713 -0.112927 0 3.440518 0
164
+ N N116 1 0.29874649 0.89011398 0.96580486 1 0 -0.525267 0 2.827133 0 0 -0.478407 0 3.101133 0 0 -0.496401 0 3.108344 0 0 -0.376227 -0.466266 0 3.096307 0
165
+ N N117 1 0.20125409 0.10987362 0.46580939 1 0 -0.525236 0 2.827338 0 0 -0.478376 0 3.10133 0 0 -0.496368 0 3.108541 0 0 -0.376236 -0.466235 0 3.096499 0
166
+ N N118 1 0.70125800 0.10987518 0.03419076 1 0 -0.525235 0 2.827431 0 0 -0.478378 0 3.101424 0 0 -0.496368 0 3.108636 0 0 -0.376259 -0.466232 0 3.09659 0
167
+ N N119 1 0.79874719 0.89011819 0.53419523 1 0 -0.525251 0 2.827145 0 0 -0.478384 0 3.101141 0 0 -0.496378 0 3.108354 0 0 -0.376218 -0.466242 0 3.096312 0
168
+ N N120 1 0.38184377 0.36438446 0.17837253 1 0 -0.569703 0 2.868878 0 0 -0.509745 0 3.149691 0 0 -0.531301 0 3.154441 0 0 -0.412982 -0.494992 0 3.146213 0
169
+ N N121 1 0.11815897 0.63562360 0.67837341 1 0 -0.569656 0 2.868793 0 0 -0.509684 0 3.149582 0 0 -0.531239 0 3.154329 0 0 -0.412938 -0.494931 0 3.146104 0
170
+ N N122 1 0.61815797 0.63562872 0.82162804 1 0 -0.56976 0 2.868857 0 0 -0.509787 0 3.149642 0 0 -0.531345 0 3.154394 0 0 -0.412988 -0.495025 0 3.146145 0
171
+ N N123 1 0.88184729 0.36438694 0.32162536 1 0 -0.569794 0 2.869227 0 0 -0.509844 0 3.150044 0 0 -0.531395 0 3.154782 0 0 -0.413051 -0.495102 0 3.146591 0
qmof_database/relaxed_structures/qmof-0be87d7.cif ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Sm2H18C22O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.00083880
5
+ _cell_length_b 8.83934751
6
+ _cell_length_c 12.32980701
7
+ _cell_angle_alpha 104.78461904
8
+ _cell_angle_beta 91.71291786
9
+ _cell_angle_gamma 104.89123242
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Sm2H18C22O17
12
+ _chemical_formula_sum 'Sm2 H18 C22 O17'
13
+ _cell_volume 607.92713950
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Sm Sm0 1 0.73522378 0.29140026 0.39713428 1 0 2.262651 0 1.618434 0 0 2.101372 0 2.089525 0 0 2.2151 0 1.921244 0 0 1.492042 2.066048 0 2.121609 0
49
+ Sm Sm1 1 0.25776569 0.70168267 0.59005382 1 0 2.275357 0 1.59156 0 0 2.111396 0 2.059723 0 0 2.225263 0 1.892132 0 0 1.490372 2.076061 0 2.091172 0
50
+ H H2 1 0.91453534 0.83990211 0.34092557 1 0 0.135016 0 0.923042 0 0 0.144676 0 0.980847 0 0 0.148259 0 0.977662 0 0 0.12816 0.142231 0 0.982962 0
51
+ H H3 1 0.07186225 0.15816319 0.65404652 1 0 0.133882 0 0.919792 0 0 0.143505 0 0.97796 0 0 0.147105 0 0.974704 0 0 0.126727 0.141008 0 0.980095 0
52
+ H H4 1 0.16844078 0.78170988 0.29554866 1 0 0.093767 0 0.922794 0 0 0.102499 0 0.986801 0 0 0.104545 0 0.985056 0 0 0.115407 0.101122 0 0.987938 0
53
+ H H5 1 0.82078659 0.21754249 0.70269893 1 0 0.094558 0 0.922082 0 0 0.10261 0 0.986487 0 0 0.104693 0 0.984712 0 0 0.113667 0.101189 0 0.987591 0
54
+ H H6 1 0.22347104 0.56372509 0.18439034 1 0 0.118401 0 0.937723 0 0 0.133642 0 0.986902 0 0 0.137031 0 0.984933 0 0 0.114829 0.131243 0 0.9883 0
55
+ H H7 1 0.77366401 0.43752460 0.81097591 1 0 0.113512 0 0.943827 0 0 0.128189 0 0.99486 0 0 0.131664 0 0.992625 0 0 0.110094 0.125798 0 0.996336 0
56
+ H H8 1 0.68174173 0.62681595 0.97532094 1 0 0.111822 0 0.958677 0 0 0.123597 0 1.018802 0 0 0.126506 0 1.017669 0 0 0.106652 0.121298 0 1.0202 0
57
+ H H9 1 0.31583502 0.37483322 0.01995696 1 0 0.110953 0 0.955199 0 0 0.123196 0 1.014796 0 0 0.126055 0 1.013726 0 0 0.106561 0.12095 0 1.016107 0
58
+ H H10 1 0.10595376 0.15934135 0.10822744 1 0 0.09396 0 0.924464 0 0 0.103875 0 0.989762 0 0 0.105094 0 0.989694 0 0 0.111583 0.103181 0 0.989544 0
59
+ H H11 1 0.89403850 0.85049164 0.88988196 1 0 0.097243 0 0.919294 0 0 0.106884 0 0.98428 0 0 0.107961 0 0.984572 0 0 0.113932 0.106245 0 0.983825 0
60
+ H H12 1 0.01146321 0.97457581 0.14908428 1 0 0.102924 0 0.94313 0 0 0.10921 0 1.010439 0 0 0.11192 0 1.008324 0 0 0.114269 0.107367 0 1.011734 0
61
+ H H13 1 0.99048292 0.02991938 0.84312995 1 0 0.107122 0 0.944757 0 0 0.112796 0 1.011258 0 0 0.115545 0 1.00927 0 0 0.116285 0.110907 0 1.012482 0
62
+ H H14 1 0.56958504 0.82638780 0.11784429 1 0 0.122587 0 0.949332 0 0 0.129293 0 1.013527 0 0 0.133202 0 1.010687 0 0 0.111376 0.126496 0 1.015573 0
63
+ H H15 1 0.42749656 0.17255467 0.87586360 1 0 0.121025 0 0.951352 0 0 0.12783 0 1.015937 0 0 0.131781 0 1.013057 0 0 0.110281 0.125014 0 1.017998 0
64
+ H H16 1 0.70333483 0.29527144 0.05423467 1 0 0.11223 0 0.98343 0 0 0.118635 0 1.051186 0 0 0.120612 0 1.051982 0 0 0.104451 0.11724 0 1.050599 0
65
+ H H17 1 0.29354776 0.70368647 0.93951849 1 0 0.111424 0 0.984689 0 0 0.117915 0 1.052671 0 0 0.11974 0 1.053683 0 0 0.103248 0.116609 0 1.051964 0
66
+ H H18 1 0.47576011 0.42554759 0.56211067 1 0 0.435378 0 0.849144 0 0 0.408693 0 0.914936 0 0 0.418091 0 0.901391 0 0 0.314269 0.40152 0 0.925649 0
67
+ H H19 1 0.66868930 0.58806555 0.55918001 1 0 0.422261 0 0.897703 0 0 0.390409 0 0.963473 0 0 0.401285 0 0.948514 0 0 0.30303 0.382028 0 0.975553 0
68
+ C C20 1 0.89579144 0.59200991 0.32883780 1 0 0.710815 0 3.846821 0 0 0.663527 0 4.149428 0 0 0.696547 0 4.14714 0 0 0.217078 0.64068 0 4.155567 0
69
+ C C21 1 0.09002137 0.40549017 0.66479571 1 0 0.699329 0 3.858971 0 0 0.650175 0 4.166238 0 0 0.683199 0 4.163391 0 0 0.211183 0.62736 0 4.172522 0
70
+ C C22 1 0.97755312 0.74245007 0.28735631 1 0 -0.081663 0 3.618419 0 0 -0.135603 0 3.875956 0 0 -0.133279 0 3.87525 0 0 -0.059402 -0.137165 0 3.876021 0
71
+ C C23 1 0.01142682 0.25648560 0.70826947 1 0 -0.079414 0 3.612101 0 0 -0.13264 0 3.871122 0 0 -0.130313 0 3.870231 0 0 -0.060002 -0.133991 0 3.871001 0
72
+ C C24 1 0.94512991 0.60977223 0.09052788 1 0 0.24353 0 3.823554 0 0 0.231678 0 4.090819 0 0 0.241272 0 4.106362 0 0 0.07338 0.225057 0 4.080015 0
73
+ C C25 1 0.05223036 0.39185634 0.90467645 1 0 0.24369 0 3.821364 0 0 0.231715 0 4.088945 0 0 0.240992 0 4.104822 0 0 0.072221 0.225282 0 4.077994 0
74
+ C C26 1 0.12317116 0.53769003 0.10344854 1 0 -0.171487 0 3.759668 0 0 -0.191064 0 4.01196 0 0 -0.193932 0 4.029733 0 0 -0.10167 -0.188931 0 3.999645 0
75
+ C C27 1 0.87456744 0.46411346 0.89177916 1 0 -0.177657 0 3.77384 0 0 -0.196633 0 4.026518 0 0 -0.199678 0 4.04461 0 0 -0.10623 -0.19442 0 4.01401 0
76
+ C C28 1 0.82177370 0.57205021 0.98465555 1 0 -0.160569 0 3.762105 0 0 -0.182291 0 4.019053 0 0 -0.184434 0 4.036188 0 0 -0.101312 -0.180793 0 4.007949 0
77
+ C C29 1 0.17604383 0.42979591 0.01048876 1 0 -0.158404 0 3.753103 0 0 -0.180333 0 4.010683 0 0 -0.18238 0 4.027738 0 0 -0.099976 -0.178895 0 3.999617 0
78
+ C C30 1 0.18446363 0.18456254 0.28377650 1 0 0.743294 0 3.834758 0 0 0.701192 0 4.126058 0 0 0.735229 0 4.119941 0 0 0.237791 0.67797 0 4.13309 0
79
+ C C31 1 0.80813051 0.81468059 0.71480568 1 0 0.744018 0 3.799929 0 0 0.699319 0 4.088976 0 0 0.733726 0 4.081552 0 0 0.244642 0.675996 0 4.096021 0
80
+ C C32 1 0.02825397 0.10610063 0.17465854 1 0 -0.070576 0 3.607726 0 0 -0.121612 0 3.861216 0 0 -0.119654 0 3.862258 0 0 -0.060464 -0.123028 0 3.861562 0
81
+ C C33 1 0.97059440 0.89801279 0.82082463 1 0 -0.072438 0 3.609652 0 0 -0.122519 0 3.861572 0 0 -0.121073 0 3.862852 0 0 -0.058121 -0.12347 0 3.861424 0
82
+ C C34 1 0.65002943 0.06639052 0.09354904 1 0 0.258411 0 3.788737 0 0 0.255074 0 4.045634 0 0 0.262263 0 4.063769 0 0 0.076893 0.249922 0 4.034608 0
83
+ C C35 1 0.34692727 0.93259862 0.90023533 1 0 0.256694 0 3.792237 0 0 0.254616 0 4.047662 0 0 0.261844 0 4.065606 0 0 0.075913 0.249507 0 4.036544 0
84
+ C C36 1 0.53724977 0.90056556 0.06403490 1 0 -0.155851 0 3.739033 0 0 -0.178746 0 3.995173 0 0 -0.1819 0 4.013401 0 0 -0.095671 -0.176404 0 3.982519 0
85
+ C C37 1 0.46015564 0.09830627 0.92955374 1 0 -0.159419 0 3.744583 0 0 -0.182798 0 4.000277 0 0 -0.186267 0 4.018845 0 0 -0.098431 -0.180268 0 3.98735 0
86
+ C C38 1 0.38404433 0.83280173 0.96592696 1 0 -0.153676 0 3.749211 0 0 -0.176205 0 4.000327 0 0 -0.17967 0 4.021554 0 0 -0.09571 -0.173675 0 3.985544 0
87
+ C C39 1 0.61335169 0.16607992 0.02765604 1 0 -0.150347 0 3.744415 0 0 -0.172257 0 3.99578 0 0 -0.175668 0 4.016953 0 0 -0.093345 -0.16974 0 3.981086 0
88
+ C C40 1 0.42715887 0.05243713 0.53635966 1 0 0.560188 0 3.937037 0 0 0.519169 0 4.234355 0 0 0.548313 0 4.231917 0 0 0.217075 0.498993 0 4.240018 0
89
+ C C41 1 0.56356473 0.94596366 0.46067799 1 0 0.557277 0 3.945295 0 0 0.516504 0 4.243429 0 0 0.545501 0 4.241524 0 0 0.218459 0.49646 0 4.248899 0
90
+ O O42 1 0.00411534 0.58848188 0.41977849 1 0 -0.825172 0 2.097665 0 0 -0.766617 0 2.366819 0 0 -0.808011 0 2.353776 0 0 -0.440543 -0.748047 0 2.374186 0
91
+ O O43 1 0.97474683 0.41171125 0.57733290 1 0 -0.808956 0 2.108496 0 0 -0.75172 0 2.377371 0 0 -0.791671 0 2.36527 0 0 -0.424125 -0.733566 0 2.384225 0
92
+ O O44 1 0.72766948 0.47513393 0.27693912 1 0 -0.64919 0 1.947211 0 0 -0.606984 0 2.181619 0 0 -0.636718 0 2.171197 0 0 -0.358058 -0.591118 0 2.18726 0
93
+ O O45 1 0.26774057 0.51883620 0.71242485 1 0 -0.672989 0 1.960732 0 0 -0.628404 0 2.199511 0 0 -0.657739 0 2.188436 0 0 -0.366353 -0.612481 0 2.205663 0
94
+ O O46 1 0.88120862 0.71996312 0.17578173 1 0 -0.256607 0 2.354166 0 0 -0.189494 0 2.58837 0 0 -0.205337 0 2.589526 0 0 -0.176973 -0.178055 0 2.586984 0
95
+ O O47 1 0.11445025 0.28096447 0.81895294 1 0 -0.259568 0 2.3527 0 0 -0.192379 0 2.587275 0 0 -0.207969 0 2.588262 0 0 -0.180123 -0.181157 0 2.585956 0
96
+ O O48 1 0.10907366 0.26771507 0.36641666 1 0 -0.70624 0 2.051937 0 0 -0.658777 0 2.305437 0 0 -0.692539 0 2.295369 0 0 -0.390416 -0.64163 0 2.312156 0
97
+ O O49 1 0.88090243 0.72332941 0.63370951 1 0 -0.725777 0 2.136903 0 0 -0.663354 0 2.378505 0 0 -0.697626 0 2.366649 0 0 -0.38061 -0.645046 0 2.385781 0
98
+ O O50 1 0.60849820 0.83517712 0.71203920 1 0 -0.697413 0 2.037969 0 0 -0.651145 0 2.288555 0 0 -0.685518 0 2.277772 0 0 -0.381794 -0.63282 0 2.29302 0
99
+ O O51 1 0.38402627 0.16116002 0.28424189 1 0 -0.722892 0 2.034568 0 0 -0.675547 0 2.289469 0 0 -0.711015 0 2.278012 0 0 -0.40763 -0.656674 0 2.294485 0
100
+ O O52 1 0.80503542 0.13564184 0.19165207 1 0 -0.374715 0 2.401689 0 0 -0.306621 0 2.648483 0 0 -0.326817 0 2.649672 0 0 -0.226704 -0.296844 0 2.648293 0
101
+ O O53 1 0.18988081 0.86333901 0.80275854 1 0 -0.360822 0 2.379579 0 0 -0.295913 0 2.626495 0 0 -0.315202 0 2.628049 0 0 -0.216919 -0.286492 0 2.626186 0
102
+ O O54 1 0.47821702 0.20107336 0.53758010 1 0 -0.667087 0 2.070179 0 0 -0.614876 0 2.310899 0 0 -0.644704 0 2.298936 0 0 -0.35423 -0.598446 0 2.317306 0
103
+ O O55 1 0.51662855 0.79806717 0.46102281 1 0 -0.649759 0 2.024677 0 0 -0.602554 0 2.265509 0 0 -0.632827 0 2.25405 0 0 -0.373911 -0.586435 0 2.271 0
104
+ O O56 1 0.71088735 0.01569422 0.40505611 1 0 -0.653411 0 2.034093 0 0 -0.608669 0 2.274895 0 0 -0.639192 0 2.263209 0 0 -0.369153 -0.592785 0 2.280776 0
105
+ O O57 1 0.27772580 0.98158720 0.59077483 1 0 -0.653716 0 2.017605 0 0 -0.609665 0 2.258265 0 0 -0.640112 0 2.246533 0 0 -0.365299 -0.593834 0 2.26426 0
106
+ O O58 1 0.52388155 0.50276348 0.51651146 1 0 -0.917505 0 1.868385 0 0 -0.867774 0 2.069647 0 0 -0.899091 0 2.033429 0 0 -0.608696 -0.854576 0 2.092162 0
qmof_database/relaxed_structures/qmof-0eca7ba.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_DyH6C3(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.84273412
5
+ _cell_length_b 10.08727194
6
+ _cell_length_c 12.68688272
7
+ _cell_angle_alpha 89.99965304
8
+ _cell_angle_beta 90.00019000
9
+ _cell_angle_gamma 106.84948773
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural DyH6C3(NO)6
12
+ _chemical_formula_sum 'Dy4 H24 C12 N24 O24'
13
+ _cell_volume 1083.07541106
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
+ Dy Dy0 1 0.22166175 0.13071768 0.32301939 1 0 2.124025 0 1.693792 0 0 1.928428 0 2.210557 0 0 1.980287 0 2.169171 0 0 1.531692 1.889245 0 2.243092 0
49
+ Dy Dy1 1 0.72166743 0.13071218 0.67698321 1 0 2.123963 0 1.693899 0 0 1.928272 0 2.21077 0 0 1.980178 0 2.169304 0 0 1.531649 1.889137 0 2.24318 0
50
+ Dy Dy2 1 0.85009669 0.57978506 0.17631155 1 0 2.303436 0 1.52703 0 0 2.229481 0 1.846133 0 0 2.269814 0 1.80871 0 0 1.51787 2.117961 0 2.024813 0
51
+ Dy Dy3 1 0.35010272 0.57978808 0.82368591 1 0 2.303389 0 1.527041 0 0 2.229422 0 1.846154 0 0 2.269753 0 1.80873 0 0 1.51784 2.117901 0 2.024847 0
52
+ H H4 1 0.84790838 0.51576829 0.42150197 1 0 0.423944 0 0.877923 0 0 0.381461 0 0.959855 0 0 0.392919 0 0.943197 0 0 0.304957 0.372352 0 0.973059 0
53
+ H H5 1 0.34792053 0.51577276 0.57849345 1 0 0.423852 0 0.878047 0 0 0.381359 0 0.959993 0 0 0.392819 0 0.943333 0 0 0.304893 0.372249 0 0.973201 0
54
+ H H6 1 0.81077161 0.65879688 0.39454222 1 0 0.466791 0 0.782579 0 0 0.451062 0 0.824078 0 0 0.460223 0 0.81074 0 0 0.340017 0.443533 0 0.835013 0
55
+ H H7 1 0.31077225 0.65879727 0.60545081 1 0 0.466773 0 0.782648 0 0 0.451052 0 0.824095 0 0 0.460211 0 0.810761 0 0 0.340031 0.443526 0 0.835029 0
56
+ H H8 1 0.74256622 0.84341268 0.24042816 1 0 0.466854 0 0.77191 0 0 0.450726 0 0.817801 0 0 0.458808 0 0.806183 0 0 0.348691 0.44344 0 0.82829 0
57
+ H H9 1 0.24256015 0.84340805 0.75957244 1 0 0.466872 0 0.771842 0 0 0.450741 0 0.81777 0 0 0.458822 0 0.806151 0 0 0.348702 0.443451 0 0.828264 0
58
+ H H10 1 0.92012958 0.85535941 0.27260803 1 0 0.453183 0 0.838872 0 0 0.418713 0 0.908705 0 0 0.429981 0 0.891899 0 0 0.314714 0.410671 0 0.920283 0
59
+ H H11 1 0.42011669 0.85536142 0.72737873 1 0 0.453271 0 0.838756 0 0 0.418756 0 0.908665 0 0 0.430025 0 0.891861 0 0 0.314714 0.410695 0 0.920263 0
60
+ H H12 1 0.89803829 0.35994068 0.01012950 1 0 0.428637 0 0.862953 0 0 0.387483 0 0.942899 0 0 0.398655 0 0.92654 0 0 0.304115 0.378177 0 0.956308 0
61
+ H H13 1 0.39804323 0.35994473 0.98986525 1 0 0.4286 0 0.862991 0 0 0.387464 0 0.942915 0 0 0.398635 0 0.926557 0 0 0.304098 0.378157 0 0.956326 0
62
+ H H14 1 0.93452473 0.50565242 0.95712540 1 0 0.450947 0 0.822913 0 0 0.425869 0 0.880151 0 0 0.436056 0 0.864948 0 0 0.314379 0.417798 0 0.892059 0
63
+ H H15 1 0.43453593 0.50565516 0.04287501 1 0 0.450915 0 0.822911 0 0 0.425839 0 0.880185 0 0 0.436026 0 0.864983 0 0 0.314361 0.417766 0 0.892101 0
64
+ H H16 1 0.07618960 0.48501541 0.30897152 1 0 0.403326 0 0.916891 0 0 0.359072 0 1.002533 0 0 0.370763 0 0.985616 0 0 0.299639 0.35058 0 1.014522 0
65
+ H H17 1 0.57619755 0.48501289 0.69102893 1 0 0.403278 0 0.916949 0 0 0.359018 0 1.002603 0 0 0.370709 0 0.985687 0 0 0.299621 0.350524 0 1.014595 0
66
+ H H18 1 0.15727535 0.49194779 0.19789152 1 0 0.462267 0 0.793463 0 0 0.442315 0 0.840853 0 0 0.452037 0 0.826493 0 0 0.32656 0.434503 0 0.852269 0
67
+ H H19 1 0.65728319 0.49194977 0.80211146 1 0 0.462176 0 0.793561 0 0 0.442237 0 0.840951 0 0 0.451957 0 0.826593 0 0 0.326515 0.434422 0 0.852366 0
68
+ H H20 1 0.68779726 0.67455166 0.98896623 1 0 0.447597 0 0.83353 0 0 0.422653 0 0.886596 0 0 0.432805 0 0.871588 0 0 0.313874 0.414896 0 0.897863 0
69
+ H H21 1 0.18780464 0.67455679 0.01102880 1 0 0.447475 0 0.833652 0 0 0.422515 0 0.886786 0 0 0.432671 0 0.871774 0 0 0.313833 0.41476 0 0.89805 0
70
+ H H22 1 0.83018441 0.79436528 0.02645936 1 0 0.404505 0 0.91602 0 0 0.359677 0 1.003834 0 0 0.371406 0 0.986901 0 0 0.290847 0.350926 0 1.016192 0
71
+ H H23 1 0.33019192 0.79437356 0.97354169 1 0 0.404484 0 0.916085 0 0 0.359632 0 1.003911 0 0 0.371363 0 0.986977 0 0 0.290857 0.35088 0 1.01627 0
72
+ H H24 1 0.00016140 0.12096165 0.14216464 1 0 0.398186 0 0.923966 0 0 0.353274 0 1.011499 0 0 0.364641 0 0.995062 0 0 0.289664 0.345286 0 1.023037 0
73
+ H H25 1 0.50015560 0.12093749 0.85783039 1 0 0.398205 0 0.923915 0 0 0.353288 0 1.01146 0 0 0.364654 0 0.995024 0 0 0.289663 0.345291 0 1.023012 0
74
+ H H26 1 0.92312942 0.17477888 0.24003045 1 0 0.392853 0 0.933967 0 0 0.346939 0 1.023007 0 0 0.358126 0 1.00705 0 0 0.290741 0.339082 0 1.034196 0
75
+ H H27 1 0.42312638 0.17475434 0.75996294 1 0 0.393 0 0.933821 0 0 0.347043 0 1.022891 0 0 0.358228 0 1.006937 0 0 0.290736 0.339183 0 1.034082 0
76
+ C C28 1 0.46080258 0.19391132 0.52022241 1 0 0.144216 0 3.878753 0 0 0.124362 0 4.148701 0 0 0.127818 0 4.165133 0 0 0.211455 0.122079 0 4.137188 0
77
+ C C29 1 0.96080326 0.19391661 0.47978201 1 0 0.14443 0 3.878668 0 0 0.124479 0 4.148714 0 0 0.127931 0 4.16515 0 0 0.211473 0.122199 0 4.1372 0
78
+ C C30 1 0.43677639 0.04381054 0.50347318 1 0 0.643346 0 3.964986 0 0 0.594378 0 4.269388 0 0 0.629241 0 4.256882 0 0 0.21957 0.570739 0 4.276858 0
79
+ C C31 1 0.93676814 0.04381907 0.49654220 1 0 0.643293 0 3.964714 0 0 0.594434 0 4.269016 0 0 0.629299 0 4.25651 0 0 0.219703 0.57079 0 4.276484 0
80
+ C C32 1 0.26687440 0.97306433 0.09553510 1 0 0.142633 0 3.795704 0 0 0.126789 0 4.062481 0 0 0.128486 0 4.078992 0 0 0.212703 0.12521 0 4.052608 0
81
+ C C33 1 0.76687466 0.97305956 0.90446569 1 0 0.14259 0 3.795756 0 0 0.126714 0 4.062619 0 0 0.128471 0 4.079051 0 0 0.212689 0.125109 0 4.052771 0
82
+ C C34 1 0.15287354 0.86558750 0.15851604 1 0 0.677849 0 3.880704 0 0 0.626116 0 4.176078 0 0 0.661936 0 4.163804 0 0 0.2479 0.601642 0 4.180324 0
83
+ C C35 1 0.65287927 0.86557675 0.84149370 1 0 0.677919 0 3.880633 0 0 0.626086 0 4.176186 0 0 0.661892 0 4.163902 0 0 0.247716 0.601638 0 4.180398 0
84
+ C C36 1 0.57277351 0.31101494 0.24566780 1 0 0.145245 0 3.901762 0 0 0.123187 0 4.177494 0 0 0.127038 0 4.192866 0 0 0.20605 0.121841 0 4.160486 0
85
+ C C37 1 0.07278424 0.31101307 0.75433274 1 0 0.145374 0 3.901405 0 0 0.1233 0 4.177151 0 0 0.12715 0 4.19253 0 0 0.206199 0.121955 0 4.160143 0
86
+ C C38 1 0.48160317 0.40885594 0.22165603 1 0 0.644625 0 3.949356 0 0 0.593814 0 4.259792 0 0 0.629044 0 4.246016 0 0 0.224936 0.569871 0 4.264775 0
87
+ C C39 1 0.98160050 0.40885102 0.77834498 1 0 0.644771 0 3.949315 0 0 0.593999 0 4.259688 0 0 0.629226 0 4.245912 0 0 0.225032 0.57005 0 4.264675 0
88
+ N N40 1 0.37597846 0.26818993 0.47447329 1 0 -0.377869 0 3.202892 0 0 -0.345651 0 3.498395 0 0 -0.359112 0 3.517625 0 0 -0.286015 -0.336188 0 3.485269 0
89
+ N N41 1 0.87597328 0.26819088 0.52552976 1 0 -0.378016 0 3.202927 0 0 -0.34577 0 3.498483 0 0 -0.359241 0 3.517718 0 0 -0.286109 -0.336304 0 3.485334 0
90
+ N N42 1 0.43115756 0.39584249 0.51494160 1 0 -0.057346 0 2.972716 0 0 -0.042496 0 3.256869 0 0 -0.042243 0 3.266323 0 0 -0.077463 -0.042426 0 3.251217 0
91
+ N N43 1 0.93115116 0.39584374 0.48505936 1 0 -0.057337 0 2.972733 0 0 -0.042525 0 3.256889 0 0 -0.04227 0 3.266344 0 0 -0.077454 -0.042457 0 3.251231 0
92
+ N N44 1 0.54703413 0.39717330 0.58158143 1 0 -0.055599 0 3.040946 0 0 -0.025382 0 3.314035 0 0 -0.027025 0 3.323595 0 0 -0.073878 -0.024403 0 3.308295 0
93
+ N N45 1 0.04703242 0.39717914 0.41842098 1 0 -0.055522 0 3.04061 0 0 -0.025239 0 3.313604 0 0 -0.026882 0 3.32316 0 0 -0.073809 -0.024264 0 3.307874 0
94
+ N N46 1 0.56716729 0.27135932 0.58665000 1 0 -0.347518 0 3.195101 0 0 -0.309213 0 3.4752 0 0 -0.321119 0 3.492111 0 0 -0.284772 -0.300896 0 3.463866 0
95
+ N N47 1 0.06716707 0.27136306 0.41335625 1 0 -0.347585 0 3.194853 0 0 -0.309289 0 3.474982 0 0 -0.321188 0 3.491884 0 0 -0.284776 -0.300978 0 3.463675 0
96
+ N N48 1 0.29280246 0.10711207 0.12083590 1 0 -0.347291 0 3.162001 0 0 -0.312397 0 3.442281 0 0 -0.324348 0 3.461881 0 0 -0.251163 -0.303995 0 3.429101 0
97
+ N N49 1 0.79280004 0.10710648 0.87916225 1 0 -0.347181 0 3.161846 0 0 -0.312261 0 3.442118 0 0 -0.324235 0 3.461703 0 0 -0.251122 -0.303859 0 3.428943 0
98
+ N N50 1 0.38953462 0.17829151 0.04607910 1 0 -0.076044 0 2.984693 0 0 -0.056966 0 3.268317 0 0 -0.059355 0 3.280507 0 0 -0.076132 -0.054913 0 3.260583 0
99
+ N N51 1 0.88953313 0.17828751 0.95391814 1 0 -0.076102 0 2.98463 0 0 -0.057002 0 3.268248 0 0 -0.059392 0 3.280445 0 0 -0.076105 -0.054944 0 3.260519 0
100
+ N N52 1 0.42349211 0.08911941 0.97989504 1 0 -0.06495 0 3.035476 0 0 -0.039234 0 3.31777 0 0 -0.041176 0 3.328738 0 0 -0.074882 -0.037835 0 3.310675 0
101
+ N N53 1 0.92348756 0.08911632 0.02010273 1 0 -0.064912 0 3.03565 0 0 -0.039239 0 3.31798 0 0 -0.041182 0 3.32895 0 0 -0.074932 -0.037863 0 3.31091 0
102
+ N N54 1 0.34691800 0.95962031 0.00827423 1 0 -0.25453 0 3.029742 0 0 -0.220069 0 3.291749 0 0 -0.22937 0 3.304083 0 0 -0.197024 -0.213855 0 3.284672 0
103
+ N N55 1 0.84691436 0.95961925 0.99172838 1 0 -0.254529 0 3.029895 0 0 -0.220032 0 3.291913 0 0 -0.229347 0 3.304229 0 0 -0.196992 -0.213809 0 3.28485 0
104
+ N N56 1 0.72692604 0.33619580 0.22588764 1 0 -0.401427 0 3.172113 0 0 -0.376861 0 3.458141 0 0 -0.388836 0 3.473659 0 0 -0.311542 -0.357016 0 3.444465 0
105
+ N N57 1 0.22693906 0.33619689 0.77410841 1 0 -0.401532 0 3.172259 0 0 -0.377018 0 3.458313 0 0 -0.388996 0 3.473832 0 0 -0.311696 -0.357179 0 3.444638 0
106
+ N N58 1 0.76032730 0.21996643 0.25470751 1 0 -0.040316 0 3.052129 0 0 -0.00479 0 3.337105 0 0 -0.007425 0 3.34845 0 0 -0.07042 -0.003455 0 3.326552 0
107
+ N N59 1 0.26033427 0.21996680 0.74529157 1 0 -0.040313 0 3.052283 0 0 -0.004665 0 3.337105 0 0 -0.007296 0 3.348445 0 0 -0.07035 -0.003331 0 3.326554 0
108
+ N N60 1 0.63149073 0.12734448 0.28919676 1 0 -0.029552 0 2.854887 0 0 -0.037366 0 3.138646 0 0 -0.033636 0 3.148112 0 0 -0.081373 -0.039995 0 3.133625 0
109
+ N N61 1 0.13149724 0.12734405 0.71080722 1 0 -0.02961 0 2.855327 0 0 -0.037472 0 3.13909 0 0 -0.033744 0 3.148557 0 0 -0.081358 -0.040107 0 3.134076 0
110
+ N N62 1 0.51165858 0.18359779 0.28435210 1 0 -0.387481 0 3.248477 0 0 -0.34226 0 3.533109 0 0 -0.356633 0 3.552588 0 0 -0.288938 -0.332728 0 3.520457 0
111
+ N N63 1 0.01166399 0.18359422 0.71565131 1 0 -0.387503 0 3.24881 0 0 -0.34228 0 3.533458 0 0 -0.356661 0 3.552948 0 0 -0.289033 -0.332755 0 3.520802 0
112
+ O O64 1 0.82091491 0.57302859 0.36415358 1 0 -0.916162 0 1.862405 0 0 -0.873352 0 2.04718 0 0 -0.892661 0 2.015791 0 0 -0.632606 -0.848732 0 2.077415 0
113
+ O O65 1 0.32092309 0.57303383 0.63584227 1 0 -0.916047 0 1.862544 0 0 -0.873234 0 2.047306 0 0 -0.892543 0 2.015913 0 0 -0.63254 -0.848612 0 2.077539 0
114
+ O O66 1 0.81558788 0.78978680 0.25471322 1 0 -0.902841 0 1.831261 0 0 -0.864735 0 2.010085 0 0 -0.882138 0 1.977699 0 0 -0.613817 -0.841622 0 2.040329 0
115
+ O O67 1 0.31558252 0.78978434 0.74528388 1 0 -0.902925 0 1.831047 0 0 -0.864799 0 2.009924 0 0 -0.882209 0 1.977531 0 0 -0.613853 -0.841662 0 2.040205 0
116
+ O O68 1 0.90009807 0.45745794 0.02436128 1 0 -0.917056 0 1.850539 0 0 -0.876947 0 2.039907 0 0 -0.894637 0 2.005962 0 0 -0.632463 -0.852114 0 2.072899 0
117
+ O O69 1 0.40010112 0.45746004 0.97563692 1 0 -0.916992 0 1.8506 0 0 -0.876903 0 2.039982 0 0 -0.894585 0 2.006022 0 0 -0.632434 -0.852066 0 2.072977 0
118
+ O O70 1 0.07295685 0.51869448 0.23380640 1 0 -0.933853 0 1.884743 0 0 -0.896167 0 2.081233 0 0 -0.913639 0 2.046868 0 0 -0.653237 -0.871235 0 2.112693 0
119
+ O O71 1 0.57296572 0.51869980 0.76619072 1 0 -0.933673 0 1.884783 0 0 -0.896014 0 2.081298 0 0 -0.913488 0 2.046937 0 0 -0.653188 -0.871091 0 2.112756 0
120
+ O O72 1 0.78584934 0.69006001 0.02972988 1 0 -0.933286 0 1.921589 0 0 -0.893044 0 2.120165 0 0 -0.91142 0 2.085885 0 0 -0.667922 -0.868303 0 2.151309 0
121
+ O O73 1 0.28585348 0.69006839 0.97026924 1 0 -0.933119 0 1.921616 0 0 -0.89285 0 2.120313 0 0 -0.911211 0 2.085989 0 0 -0.66788 -0.868119 0 2.151471 0
122
+ O O74 1 0.01253651 0.13618387 0.22024132 1 0 -0.971174 0 2.06368 0 0 -0.912905 0 2.299313 0 0 -0.934575 0 2.268474 0 0 -0.693024 -0.897355 0 2.3209 0
123
+ O O75 1 0.51252121 0.13614373 0.77975051 1 0 -0.971313 0 2.063596 0 0 -0.912979 0 2.299281 0 0 -0.934659 0 2.268437 0 0 -0.692971 -0.897445 0 2.320876 0
124
+ O O76 1 0.33762847 0.98612150 0.43383102 1 0 -0.633345 0 1.970743 0 0 -0.592452 0 2.207443 0 0 -0.614988 0 2.195274 0 0 -0.354311 -0.576631 0 2.215788 0
125
+ O O77 1 0.83763647 0.98612710 0.56617539 1 0 -0.633236 0 1.971189 0 0 -0.592344 0 2.207836 0 0 -0.614878 0 2.195662 0 0 -0.354283 -0.576531 0 2.216166 0
126
+ O O78 1 0.51873486 0.99039830 0.56350768 1 0 -0.660071 0 1.970929 0 0 -0.610695 0 2.211998 0 0 -0.634836 0 2.199794 0 0 -0.372594 -0.593633 0 2.220412 0
127
+ O O79 1 0.01874405 0.99039958 0.43649322 1 0 -0.660241 0 1.97023 0 0 -0.610913 0 2.211276 0 0 -0.635058 0 2.199075 0 0 -0.372771 -0.593841 0 2.219701 0
128
+ O O80 1 0.12814957 0.90203374 0.25121481 1 0 -0.665295 0 2.074623 0 0 -0.603954 0 2.314458 0 0 -0.628951 0 2.301674 0 0 -0.34794 -0.585391 0 2.320639 0
129
+ O O81 1 0.62815843 0.90202038 0.74878207 1 0 -0.665402 0 2.074234 0 0 -0.603979 0 2.31409 0 0 -0.628993 0 2.301313 0 0 -0.347772 -0.585428 0 2.320248 0
130
+ O O82 1 0.08007925 0.75048856 0.11617566 1 0 -0.695727 0 2.048432 0 0 -0.643603 0 2.285525 0 0 -0.66954 0 2.272937 0 0 -0.370629 -0.615184 0 2.295761 0
131
+ O O83 1 0.58008468 0.75049216 0.88382897 1 0 -0.69572 0 2.048653 0 0 -0.643533 0 2.285733 0 0 -0.669464 0 2.273145 0 0 -0.370591 -0.615135 0 2.295964 0
132
+ O O84 1 0.56033216 0.52148150 0.17594642 1 0 -0.718685 0 1.943956 0 0 -0.675156 0 2.176424 0 0 -0.698548 0 2.16175 0 0 -0.371118 -0.6478 0 2.188473 0
133
+ O O85 1 0.06033820 0.52148138 0.82405066 1 0 -0.718763 0 1.943725 0 0 -0.675256 0 2.176169 0 0 -0.698651 0 2.161496 0 0 -0.371151 -0.647901 0 2.188219 0
134
+ O O86 1 0.33601152 0.37119136 0.24372126 1 0 -0.636996 0 1.953407 0 0 -0.590048 0 2.192018 0 0 -0.613832 0 2.180295 0 0 -0.327092 -0.57403 0 2.200825 0
135
+ O O87 1 0.83602598 0.37119035 0.75628905 1 0 -0.637108 0 1.953868 0 0 -0.590107 0 2.192334 0 0 -0.613888 0 2.180601 0 0 -0.327176 -0.574099 0 2.201135 0
qmof_database/relaxed_structures/qmof-0f263d7.cif ADDED
@@ -0,0 +1,401 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mn2H32C37S4N6O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.55676427
5
+ _cell_length_b 15.89300496
6
+ _cell_length_c 22.13248265
7
+ _cell_angle_alpha 108.30899084
8
+ _cell_angle_beta 90.00054859
9
+ _cell_angle_gamma 89.99936539
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mn2H32C37S4N6O11
12
+ _chemical_formula_sum 'Mn8 H128 C148 S16 N24 O44'
13
+ _cell_volume 4193.26423547
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
+ Mn Mn0 1 0.13672630 0.20913939 0.64425997 1 1.53286 4.473714 0.615157 0.99883 4.605854 2.398619 4.409
35
+ Mn Mn1 1 0.63673259 0.79084419 0.85572788 1 1.533 4.473732 0.615168 0.999007 4.605834 2.398419 4.409
36
+ Mn Mn2 1 0.86327797 0.79086166 0.35574226 1 1.532974 4.473725 0.615108 0.998782 4.605903 2.398659 4.409
37
+ Mn Mn3 1 0.36326690 0.20915469 0.14426620 1 1.533059 4.473666 0.615114 0.998842 4.605774 2.398708 4.409
38
+ Mn Mn4 1 0.06935852 0.43741920 0.72779113 1 1.514133 4.604448 0.594625 1.047724 4.726767 2.126701 4.516
39
+ Mn Mn5 1 0.56933953 0.56256783 0.77220975 1 1.514008 4.604554 0.594679 1.047669 4.72711 2.126771 4.516
40
+ Mn Mn6 1 0.93064973 0.56257735 0.27221511 1 1.514207 4.604504 0.594691 1.047724 4.726931 2.126587 4.516
41
+ Mn Mn7 1 0.43065438 0.43743434 0.22778413 1 1.513963 4.604542 0.59469 1.047678 4.726996 2.126755 4.516
42
+ H H8 1 0.21223371 0.28103177 0.40925782 1 0.085514 0.000151 0.10852 0.106081 6.7e-05 1.000993 0.0
43
+ H H9 1 0.71224449 0.71899147 0.09074589 1 0.085934 0.00015 0.108552 0.106158 6.7e-05 1.001083 0.0
44
+ H H10 1 0.78774348 0.71897342 0.59075162 1 0.085508 0.000151 0.108549 0.106113 6.7e-05 1.00106 0.0
45
+ H H11 1 0.28777013 0.28101148 0.90925313 1 0.085834 0.000151 0.108549 0.106141 6.7e-05 1.00112 0.0
46
+ H H12 1 0.21565074 0.17976424 0.29551141 1 0.143271 0.000205 0.104725 0.130999 -0.000344 1.022338 0.0
47
+ H H13 1 0.71565486 0.82026142 0.20448470 1 0.143225 0.000205 0.104778 0.131083 -0.000344 1.022371 0.0
48
+ H H14 1 0.78431450 0.82024677 0.70449340 1 0.143108 0.000205 0.104768 0.131082 -0.000345 1.02234 0.0
49
+ H H15 1 0.28433746 0.17974138 0.79550842 1 0.142932 0.000205 0.10476 0.131134 -0.000344 1.022331 0.0
50
+ H H16 1 0.58387197 0.90972432 0.31080208 1 0.107636 0.000194 0.099819 0.096192 -8.8e-05 1.047036 0.0
51
+ H H17 1 0.08385855 0.09028341 0.18915062 1 0.108273 0.000194 0.099785 0.096308 -8.8e-05 1.046906 0.0
52
+ H H18 1 0.41612911 0.09027023 0.68917706 1 0.108235 0.000194 0.099854 0.096322 -8.8e-05 1.046959 0.0
53
+ H H19 1 0.91612899 0.90971681 0.81081799 1 0.108826 0.000194 0.099789 0.096248 -8.8e-05 1.046929 0.0
54
+ H H20 1 0.40619986 0.97052249 0.29737944 1 0.150222 1.3e-05 0.097798 0.109533 -1.5e-05 1.07837 0.0
55
+ H H21 1 0.90618719 0.02948351 0.20257010 1 0.150599 1.3e-05 0.097743 0.109378 -1.5e-05 1.078492 0.0
56
+ H H22 1 0.59380440 0.02947861 0.70259840 1 0.15041 1.3e-05 0.097709 0.109381 -1.5e-05 1.078465 0.0
57
+ H H23 1 0.09379876 0.97051423 0.79740476 1 0.15059 1.3e-05 0.097705 0.109372 -1.5e-05 1.078438 0.0
58
+ H H24 1 0.44736117 0.64798932 0.24406712 1 0.082347 9.6e-05 0.110584 0.065565 -0.000222 1.076897 0.0
59
+ H H25 1 0.94737910 0.35202398 0.25594882 1 0.081863 9.6e-05 0.110581 0.065588 -0.000222 1.076861 0.0
60
+ H H26 1 0.55262000 0.35201253 0.75594070 1 0.082108 9.6e-05 0.110568 0.065581 -0.000222 1.076992 0.0
61
+ H H27 1 0.05263313 0.64797723 0.74405931 1 0.081904 9.6e-05 0.110602 0.065615 -0.000223 1.07688 0.0
62
+ H H28 1 0.84085931 0.12778144 0.59733644 1 0.11966 4.2e-05 0.114037 0.115192 -0.000195 1.001136 0.0
63
+ H H29 1 0.34088231 0.87222111 0.90267780 1 0.119739 4.2e-05 0.11402 0.115282 -0.000196 1.001024 0.0
64
+ H H30 1 0.15911948 0.87223942 0.40266732 1 0.119672 4.2e-05 0.114053 0.115295 -0.000195 1.001285 0.0
65
+ H H31 1 0.65912674 0.12776758 0.09733083 1 0.119827 4.2e-05 0.114035 0.115343 -0.000196 1.001237 0.0
66
+ H H32 1 0.65172228 0.08188248 0.56859174 1 0.101213 0.000218 0.101537 0.113425 0.000121 1.026744 0.0
67
+ H H33 1 0.15173477 0.91812798 0.93142092 1 0.101189 0.000218 0.101551 0.113474 0.000121 1.026576 0.0
68
+ H H34 1 0.34826924 0.91814807 0.43140370 1 0.100617 0.000218 0.101486 0.113445 0.000121 1.026638 0.0
69
+ H H35 1 0.84826631 0.08185587 0.06857853 1 0.100793 0.000218 0.101482 0.113392 0.000121 1.02667 0.0
70
+ H H36 1 0.46226964 0.36900527 0.40956309 1 0.082672 0.000387 0.114036 0.117474 1e-06 0.971861 0.0
71
+ H H37 1 0.96226015 0.63099906 0.09044107 1 0.08283 0.000387 0.114004 0.117512 1e-06 0.971572 0.0
72
+ H H38 1 0.53772826 0.63099615 0.59042747 1 0.08269 0.000387 0.113962 0.117462 1e-06 0.971565 0.0
73
+ H H39 1 0.03774650 0.36899206 0.90955903 1 0.083014 0.000387 0.113954 0.117418 1e-06 0.97182 0.0
74
+ H H40 1 0.47702946 0.29643631 0.49604289 1 0.097074 8.1e-05 0.099689 0.11306 1.4e-05 1.037036 0.0
75
+ H H41 1 0.97702944 0.70357111 0.00395750 1 0.097192 8.1e-05 0.099657 0.113026 1.4e-05 1.036937 0.0
76
+ H H42 1 0.52298357 0.70357963 0.50394852 1 0.097013 8.1e-05 0.099658 0.112911 1.4e-05 1.036883 0.0
77
+ H H43 1 0.02298279 0.29641594 0.99603812 1 0.097358 8.1e-05 0.099678 0.112975 1.4e-05 1.036947 0.0
78
+ H H44 1 0.28932506 0.05868115 0.58192557 1 0.114682 0.001413 0.11158 0.078942 0.000769 1.033204 0.001
79
+ H H45 1 0.78935019 0.94129730 0.91805883 1 0.114197 0.001413 0.111637 0.078945 0.000768 1.0332 0.001
80
+ H H46 1 0.71065213 0.94130894 0.41805985 1 0.114381 0.001414 0.111625 0.078912 0.000769 1.033145 0.001
81
+ H H47 1 0.21064292 0.05869303 0.08193613 1 0.114161 0.001412 0.11163 0.078883 0.000768 1.033258 0.001
82
+ H H48 1 0.30828564 0.89535367 0.55681300 1 0.086701 0.000541 0.092089 0.098227 0.000286 1.058874 0.0
83
+ H H49 1 0.80830862 0.10463200 0.94317531 1 0.086324 0.000541 0.09202 0.098108 0.000286 1.058908 0.0
84
+ H H50 1 0.69170031 0.10463828 0.44319406 1 0.086537 0.000541 0.092059 0.098185 0.000285 1.058901 0.0
85
+ H H51 1 0.19169246 0.89536488 0.05681789 1 0.086576 0.000541 0.092051 0.098164 0.000286 1.058938 0.0
86
+ H H52 1 0.00008834 0.89441627 0.64329423 1 0.075243 0.000574 0.101286 0.113036 0.000302 1.026031 0.0
87
+ H H53 1 0.50010269 0.10557189 0.85670561 1 0.075549 0.000574 0.10131 0.113092 0.000302 1.026187 0.0
88
+ H H54 1 0.99989283 0.10559029 0.35671731 1 0.075815 0.000574 0.101276 0.1131 0.000302 1.026066 0.0
89
+ H H55 1 0.49988884 0.89442314 0.14329261 1 0.075533 0.000574 0.101311 0.113048 0.000302 1.026247 0.0
90
+ H H56 1 0.99260885 0.05728870 0.66344349 1 0.100773 0.001282 0.112779 0.080915 0.000791 1.02915 0.001
91
+ H H57 1 0.49262178 0.94269917 0.83655396 1 0.100642 0.001283 0.112806 0.080989 0.000791 1.029042 0.001
92
+ H H58 1 0.00737312 0.94270813 0.33654789 1 0.100518 0.001283 0.112784 0.080961 0.000791 1.029046 0.001
93
+ H H59 1 0.50736417 0.05729993 0.16344921 1 0.100372 0.001282 0.112816 0.081003 0.00079 1.029044 0.001
94
+ H H60 1 0.16065993 0.75989709 0.62166855 1 0.053568 0.00045 0.090664 0.096629 0.000272 1.016802 0.0
95
+ H H61 1 0.66066399 0.24008528 0.87833047 1 0.053198 0.00045 0.09067 0.096712 0.000272 1.01669 0.0
96
+ H H62 1 0.83932442 0.24010584 0.37835577 1 0.052773 0.00045 0.090718 0.096752 0.000272 1.016726 0.0
97
+ H H63 1 0.33932116 0.75990821 0.12165930 1 0.053323 0.00045 0.09069 0.096688 0.000272 1.016676 0.0
98
+ H H64 1 0.23304107 0.75691318 0.55252651 1 0.046844 8.9e-05 0.090896 0.095039 4.5e-05 0.978914 0.0
99
+ H H65 1 0.73304546 0.24308125 0.94747456 1 0.046857 8.9e-05 0.090877 0.095025 4.5e-05 0.978878 0.0
100
+ H H66 1 0.76695603 0.24309322 0.44750488 1 0.047038 8.9e-05 0.090843 0.094972 4.5e-05 0.979007 0.0
101
+ H H67 1 0.26695482 0.75691676 0.05251120 1 0.046561 8.9e-05 0.090891 0.094973 4.5e-05 0.979001 0.0
102
+ H H68 1 0.05373638 0.76846086 0.49837256 1 0.052434 0.000222 0.091787 0.099171 -0.000298 1.00786 0.0
103
+ H H69 1 0.55373499 0.23151385 0.00162172 1 0.052347 0.000222 0.091775 0.099079 -0.000298 1.007778 0.0
104
+ H H70 1 0.94627266 0.23153120 0.50163904 1 0.052137 0.000222 0.091843 0.099019 -0.000298 1.007932 0.0
105
+ H H71 1 0.44627166 0.76848384 0.99837753 1 0.05224 0.000222 0.091781 0.099041 -0.000298 1.007994 0.0
106
+ H H72 1 0.98911255 0.75847728 0.56623773 1 0.015625 7.8e-05 0.08543 0.079192 6.3e-05 1.030666 0.0
107
+ H H73 1 0.48911707 0.24150531 0.93375857 1 0.015989 7.8e-05 0.085483 0.079238 6.3e-05 1.03072 0.0
108
+ H H74 1 0.01088295 0.24151079 0.43377257 1 0.015818 7.8e-05 0.085476 0.079053 6.3e-05 1.030742 0.0
109
+ H H75 1 0.51087844 0.75849841 0.06624468 1 0.016147 7.8e-05 0.08549 0.079233 6.3e-05 1.030681 0.0
110
+ H H76 1 0.99527202 0.61854707 0.47812247 1 0.0678 0.000221 0.099171 0.11296 -4.1e-05 0.998194 0.0
111
+ H H77 1 0.49526841 0.38142873 0.02188344 1 0.067524 0.000221 0.09923 0.113016 -4.1e-05 0.998206 0.0
112
+ H H78 1 0.00473464 0.38143934 0.52190012 1 0.067207 0.000221 0.099215 0.11298 -4.1e-05 0.998162 0.0
113
+ H H79 1 0.50474462 0.61857555 0.97811586 1 0.068085 0.000221 0.099246 0.113003 -4.1e-05 0.99822 0.0
114
+ H H80 1 0.13706605 0.61945737 0.47889966 1 0.021239 0.000148 0.090148 0.086333 5.8e-05 0.999363 0.0
115
+ H H81 1 0.63706370 0.38051827 0.02110296 1 0.021126 0.000148 0.090126 0.086457 5.8e-05 0.999065 0.0
116
+ H H82 1 0.86293741 0.38054259 0.52111138 1 0.021246 0.000148 0.090138 0.086358 5.8e-05 0.998985 0.0
117
+ H H83 1 0.36294774 0.61947408 0.97889380 1 0.021235 0.000148 0.090113 0.086377 5.8e-05 0.999039 0.0
118
+ H H84 1 0.23701635 0.58461789 0.56591447 1 0.049977 0.000595 0.111126 0.1195 0.000325 0.982275 0.0
119
+ H H85 1 0.73699818 0.41537452 0.93408574 1 0.050279 0.000595 0.111113 0.119506 0.000325 0.982197 0.0
120
+ H H86 1 0.76302933 0.41540132 0.43410204 1 0.050451 0.000594 0.111179 0.119696 0.000325 0.982012 0.0
121
+ H H87 1 0.26301564 0.58461706 0.06590633 1 0.050392 0.000595 0.111217 0.119704 0.000325 0.982183 0.0
122
+ H H88 1 0.22898683 0.51672485 0.65265878 1 0.084995 0.00168 0.120688 0.086127 0.000683 0.990691 0.001
123
+ H H89 1 0.72895748 0.48326109 0.84734407 1 0.085308 0.00168 0.12064 0.085936 0.000684 0.991037 0.001
124
+ H H90 1 0.77107239 0.48328243 0.34735517 1 0.085542 0.001681 0.12079 0.086111 0.000685 0.990805 0.001
125
+ H H91 1 0.27105316 0.51672654 0.15264806 1 0.08545 0.001681 0.120678 0.086004 0.000685 0.990908 0.001
126
+ H H92 1 0.89889347 0.51864048 0.65244630 1 0.136303 0.001312 0.114571 0.077579 0.000587 1.026313 0.0
127
+ H H93 1 0.39886529 0.48135440 0.84756751 1 0.136191 0.001312 0.114529 0.077648 0.000587 1.026156 0.0
128
+ H H94 1 0.10116654 0.48135324 0.34757876 1 0.135878 0.001311 0.114451 0.077475 0.000586 1.026121 0.0
129
+ H H95 1 0.60114694 0.51864461 0.15243202 1 0.136038 0.001312 0.114474 0.077502 0.000587 1.026163 0.0
130
+ H H96 1 0.89353737 0.58967564 0.56686531 1 0.085103 0.000547 0.110856 0.12247 0.000289 0.993065 0.0
131
+ H H97 1 0.39351880 0.41032072 0.93315331 1 0.085193 0.000547 0.110766 0.122328 0.000289 0.993329 0.0
132
+ H H98 1 0.10650512 0.41030815 0.43315808 1 0.084842 0.000547 0.110705 0.122303 0.000289 0.993297 0.0
133
+ H H99 1 0.60649503 0.58968561 0.06684869 1 0.085085 0.000547 0.110727 0.12237 0.000289 0.993278 0.0
134
+ H H100 1 0.19693254 0.04932771 0.46939922 1 0.089996 0.000224 0.111983 0.085604 -0.000189 1.005594 0.0
135
+ H H101 1 0.69694383 0.95068142 0.03058918 1 0.090029 0.000224 0.112032 0.085745 -0.000189 1.005265 0.0
136
+ H H102 1 0.80304784 0.95066868 0.53060065 1 0.089935 0.000224 0.111882 0.085485 -0.00019 1.005653 0.0
137
+ H H103 1 0.30306601 0.04931736 0.96940126 1 0.090322 0.000224 0.111954 0.085657 -0.000189 1.005349 0.0
138
+ H H104 1 0.74067743 0.39856588 0.63275061 1 0.084341 0.000305 0.114676 0.084223 -0.000368 1.030111 0.0
139
+ H H105 1 0.24069250 0.60143728 0.86725916 1 0.084314 0.000305 0.114571 0.084135 -0.000367 1.030037 0.0
140
+ H H106 1 0.25932444 0.60146271 0.36724576 1 0.084892 0.000305 0.114672 0.084167 -0.000368 1.029945 0.0
141
+ H H107 1 0.75932451 0.39854425 0.13275290 1 0.084725 0.000305 0.114615 0.084154 -0.000368 1.030049 0.0
142
+ H H108 1 0.46120634 0.10867369 0.27219723 1 0.111582 0.000191 0.10911 0.074942 -0.000242 1.032465 0.0
143
+ H H109 1 0.96120507 0.89133913 0.22780378 1 0.111504 0.000191 0.1091 0.074895 -0.000242 1.032416 0.0
144
+ H H110 1 0.53877085 0.89132795 0.72780196 1 0.111622 0.000191 0.109025 0.074679 -0.000242 1.032589 0.0
145
+ H H111 1 0.03876893 0.10866231 0.77218769 1 0.111436 0.000191 0.109051 0.074818 -0.000242 1.03242 0.0
146
+ H H112 1 0.18535220 0.34430847 0.60595721 1 0.651084 0.001744 0.29228 0.383418 0.001153 0.962427 0.003
147
+ H H113 1 0.68534511 0.65568421 0.89403917 1 0.65117 0.001742 0.292301 0.38339 0.001152 0.962469 0.003
148
+ H H114 1 0.81465605 0.65569117 0.39404110 1 0.651026 0.001744 0.292289 0.38336 0.001153 0.962526 0.003
149
+ H H115 1 0.31464641 0.34431394 0.10595204 1 0.6509 0.001744 0.292204 0.383194 0.001153 0.962714 0.003
150
+ H H116 1 0.25509199 0.35369849 0.67123982 1 0.644594 0.001334 0.297488 0.369528 0.001311 0.981877 0.002
151
+ H H117 1 0.75509269 0.64628663 0.82876436 1 0.644629 0.001334 0.297586 0.369669 0.00131 0.981666 0.002
152
+ H H118 1 0.74491466 0.64629657 0.32875977 1 0.644687 0.001334 0.297587 0.369668 0.001311 0.981676 0.002
153
+ H H119 1 0.24490839 0.35371169 0.17123413 1 0.644744 0.001334 0.297549 0.369614 0.001311 0.981794 0.002
154
+ H H120 1 0.95194290 0.58870590 0.79711234 1 0.64783 0.00127 0.286531 0.373808 0.001045 0.980033 0.002
155
+ H H121 1 0.45193078 0.41128689 0.70288548 1 0.647833 0.00127 0.286533 0.373773 0.001045 0.98012 0.002
156
+ H H122 1 0.04806853 0.41129712 0.20288940 1 0.647764 0.00127 0.286538 0.373821 0.001044 0.980056 0.002
157
+ H H123 1 0.54806473 0.58870941 0.29711075 1 0.647761 0.00127 0.28654 0.373777 0.001045 0.980104 0.002
158
+ H H124 1 0.04536661 0.58310040 0.84224271 1 0.640853 0.002434 0.296639 0.372809 0.001377 0.958104 0.003
159
+ H H125 1 0.54534853 0.41689924 0.65775486 1 0.640789 0.002433 0.296702 0.372862 0.001376 0.958029 0.003
160
+ H H126 1 0.95464960 0.41691322 0.15776085 1 0.641226 0.002431 0.29668 0.372896 0.001376 0.957988 0.003
161
+ H H127 1 0.45464458 0.58310299 0.34224175 1 0.640636 0.002435 0.296685 0.37284 0.001377 0.95804 0.003
162
+ H H128 1 0.28509428 0.43926258 0.75800495 1 0.653121 0.00063 0.298754 0.384747 0.000405 0.954581 0.001
163
+ H H129 1 0.78508834 0.56073152 0.74199769 1 0.653197 0.00063 0.298792 0.384856 0.000404 0.95445 0.001
164
+ H H130 1 0.71491238 0.56072527 0.24199627 1 0.653316 0.000629 0.29881 0.384897 0.000404 0.954385 0.001
165
+ H H131 1 0.21491354 0.43927222 0.25800647 1 0.653321 0.00063 0.298806 0.3849 0.000404 0.954378 0.001
166
+ H H132 1 0.28540108 0.54275125 0.77288239 1 0.6483 0.00279 0.310417 0.393883 0.001256 0.913216 0.002
167
+ H H133 1 0.78539396 0.45724555 0.72712308 1 0.648269 0.002789 0.310479 0.393967 0.001255 0.913113 0.002
168
+ H H134 1 0.71459841 0.45723806 0.22712455 1 0.648135 0.002791 0.310549 0.394107 0.001255 0.912889 0.002
169
+ H H135 1 0.21459836 0.54275884 0.27288076 1 0.648164 0.002789 0.310562 0.394124 0.001255 0.912962 0.002
170
+ C C136 1 0.20258521 0.22769273 0.51649338 1 1.583893 0.016838 0.211945 0.582471 0.015991 4.197608 0.014
171
+ C C137 1 0.70258834 0.77230162 0.98349576 1 1.584044 0.016846 0.212085 0.582725 0.015993 4.196784 0.014
172
+ C C138 1 0.79741587 0.77229566 0.48350297 1 1.584625 0.016848 0.21198 0.582482 0.015997 4.196982 0.014
173
+ C C139 1 0.29741194 0.22769655 0.01649636 1 1.583931 0.016847 0.21198 0.582533 0.015994 4.197067 0.014
174
+ C C140 1 0.20418654 0.17236843 0.44795037 1 -0.014078 0.000539 -0.023582 -0.106323 -0.000451 3.992726 -0.001
175
+ C C141 1 0.70419117 0.82763893 0.05204854 1 -0.013987 0.00054 -0.023538 -0.106308 -0.00045 3.992143 -0.001
176
+ C C142 1 0.79580339 0.82762158 0.55205808 1 -0.013895 0.000539 -0.023456 -0.105962 -0.000451 3.992273 -0.001
177
+ C C143 1 0.29581389 0.17236192 0.94794551 1 -0.014046 0.00054 -0.023626 -0.106433 -0.00045 3.992278 -0.001
178
+ C C144 1 0.20882560 0.20925391 0.39819627 1 -0.033342 0.005716 -0.06617 -0.039231 0.004409 3.968856 0.004
179
+ C C145 1 0.70883237 0.79075957 0.10181120 1 -0.033431 0.005708 -0.066153 -0.039246 0.004403 3.969113 0.004
180
+ C C146 1 0.79115080 0.79074284 0.60181814 1 -0.033442 0.005711 -0.066316 -0.039577 0.004405 3.969635 0.004
181
+ C C147 1 0.29117189 0.20924268 0.89818586 1 -0.033421 0.005712 -0.066134 -0.039131 0.004406 3.96904 0.004
182
+ C C148 1 0.21032982 0.15385318 0.33559780 1 -0.068427 -0.001208 -0.09622 -0.179831 -0.001312 3.946189 -0.001
183
+ C C149 1 0.71033449 0.84615672 0.16439898 1 -0.068368 -0.001207 -0.096441 -0.180114 -0.001312 3.946658 -0.001
184
+ C C150 1 0.78963940 0.84614201 0.66440724 1 -0.068822 -0.001207 -0.096239 -0.179713 -0.001312 3.946781 -0.001
185
+ C C151 1 0.28966340 0.15384873 0.83559425 1 -0.06826 -0.001207 -0.09637 -0.180162 -0.001312 3.946553 -0.001
186
+ C C152 1 0.20784487 0.06186725 0.32517155 1 0.395673 0.005462 0.115346 0.189196 0.004415 4.06036 0.004
187
+ C C153 1 0.70785001 0.93814504 0.17481443 1 0.396319 0.005459 0.115395 0.189399 0.004414 4.060089 0.004
188
+ C C154 1 0.79212356 0.93812504 0.67482248 1 0.395466 0.005461 0.115281 0.189113 0.004414 4.060148 0.004
189
+ C C155 1 0.29213912 0.06186499 0.82517752 1 0.395506 0.005461 0.115379 0.189224 0.004414 4.060086 0.004
190
+ C C156 1 0.63560925 0.73556497 0.28652941 1 1.543971 0.012244 0.218959 0.587975 0.011376 4.182632 0.011
191
+ C C157 1 0.13560415 0.26443869 0.21345975 1 1.543485 0.012253 0.218875 0.587689 0.011383 4.183062 0.011
192
+ C C158 1 0.36438467 0.26443322 0.71346362 1 1.54415 0.01225 0.218804 0.587679 0.011384 4.182922 0.011
193
+ C C159 1 0.86439375 0.73555539 0.78652697 1 1.54367 0.01225 0.219 0.587944 0.011381 4.182956 0.011
194
+ C C160 1 0.53099277 0.77335321 0.27652891 1 -0.055054 0.000388 -0.034426 -0.128634 -0.000119 4.01298 0.0
195
+ C C161 1 0.03098917 0.22665904 0.22345792 1 -0.046078 0.000386 -0.034513 -0.128704 -0.00012 4.013532 0.0
196
+ C C162 1 0.46900114 0.22664501 0.72346548 1 -0.054701 0.000389 -0.034504 -0.128689 -0.000118 4.013259 0.0
197
+ C C163 1 0.96901111 0.77334237 0.77653219 1 -0.054638 0.000388 -0.034453 -0.128726 -0.000119 4.013351 0.0
198
+ C C164 1 0.51748718 0.86530504 0.29147622 1 0.008918 0.002996 -0.069316 -0.03879 0.002169 3.969593 0.002
199
+ C C165 1 0.01747665 0.13470227 0.20849367 1 -6.3e-05 0.002998 -0.069231 -0.038818 0.002169 3.969819 0.002
200
+ C C166 1 0.48250992 0.13469239 0.70851258 1 0.007682 0.002995 -0.069237 -0.038884 0.002168 3.96961 0.002
201
+ C C167 1 0.98251407 0.86529496 0.79148741 1 0.007338 0.002996 -0.069187 -0.038751 0.002169 3.96946 0.002
202
+ C C168 1 0.41867957 0.89926067 0.28343907 1 -0.046723 -0.001025 -0.094679 -0.175595 -0.001078 3.965548 -0.001
203
+ C C169 1 0.91867250 0.10074974 0.21653227 1 -0.047218 -0.001026 -0.094744 -0.175628 -0.001079 3.965712 -0.001
204
+ C C170 1 0.58131513 0.10074205 0.71655086 1 -0.046566 -0.001025 -0.094635 -0.175367 -0.001078 3.965539 -0.001
205
+ C C171 1 0.08131902 0.89925089 0.78345270 1 -0.047189 -0.001025 -0.094739 -0.175535 -0.001078 3.965816 -0.001
206
+ C C172 1 0.33615615 0.83863185 0.25934242 1 0.431001 0.003426 0.117897 0.197166 0.002884 4.047136 0.002
207
+ C C173 1 0.83615819 0.16138579 0.24065714 1 0.431879 0.003428 0.117989 0.197538 0.002886 4.047106 0.002
208
+ C C174 1 0.66383378 0.16137316 0.74065975 1 0.43177 0.003426 0.11785 0.197159 0.002884 4.047109 0.002
209
+ C C175 1 0.16383732 0.83862245 0.75934211 1 0.431982 0.003426 0.117955 0.197442 0.002884 4.04714 0.002
210
+ C C176 1 0.44176377 0.71943535 0.25466632 1 0.505723 0.003985 0.04401 0.09359 0.003158 3.959389 0.003
211
+ C C177 1 0.94177537 0.28057843 0.24534066 1 0.505071 0.003993 0.044097 0.093794 0.003164 3.959321 0.003
212
+ C C178 1 0.55821740 0.28056773 0.74533770 1 0.506089 0.003988 0.044108 0.09376 0.00316 3.959415 0.003
213
+ C C179 1 0.05823447 0.71942329 0.75466171 1 0.505718 0.003988 0.043976 0.093668 0.00316 3.959456 0.003
214
+ C C180 1 0.91599564 0.29824180 0.63810977 1 1.609789 0.023118 0.228215 0.60419 0.02185 4.166631 0.019
215
+ C C181 1 0.41600204 0.70176663 0.86189708 1 1.60976 0.023104 0.22808 0.604151 0.021838 4.167255 0.019
216
+ C C182 1 0.08399986 0.70177978 0.36189594 1 1.57829 0.023218 0.227886 0.60389 0.021849 4.16752 0.019
217
+ C C183 1 0.58400462 0.29822192 0.13810563 1 1.577645 0.02322 0.227911 0.603949 0.021842 4.167422 0.019
218
+ C C184 1 0.80519963 0.26733037 0.61779025 1 0.055801 0.003155 -0.009803 -0.073015 0.00165 3.951527 0.001
219
+ C C185 1 0.30521389 0.73266901 0.88221860 1 0.055228 0.003155 -0.009949 -0.073276 0.00165 3.952123 0.001
220
+ C C186 1 0.19479189 0.73269317 0.38221498 1 0.08731 0.003049 -0.009804 -0.073385 0.00165 3.952166 0.001
221
+ C C187 1 0.69479196 0.26731430 0.11778526 1 0.087189 0.003049 -0.009777 -0.073212 0.001649 3.952242 0.001
222
+ C C188 1 0.77994359 0.17689701 0.59799713 1 -0.072527 0.005508 -0.057026 -0.028678 0.004087 3.912913 0.003
223
+ C C189 1 0.27995692 0.82309792 0.90201063 1 -0.071471 0.00551 -0.056962 -0.028864 0.004089 3.91305 0.003
224
+ C C190 1 0.22004475 0.82312450 0.40200586 1 -0.072079 0.005513 -0.057163 -0.028852 0.004091 3.913141 0.003
225
+ C C191 1 0.72005372 0.17688007 0.09799164 1 -0.072311 0.00551 -0.057175 -0.028966 0.004089 3.913347 0.003
226
+ C C192 1 0.67517302 0.15135835 0.58217863 1 -0.045088 -0.000599 -0.084869 -0.157917 -0.00071 3.967095 -0.001
227
+ C C193 1 0.17517749 0.84864525 0.91782998 1 -0.04632 -0.000597 -0.084904 -0.157981 -0.000709 3.967066 -0.001
228
+ C C194 1 0.32482169 0.84867103 0.41782288 1 -0.045839 -0.000598 -0.084832 -0.1581 -0.00071 3.967212 -0.001
229
+ C C195 1 0.82482359 0.15133336 0.08217061 1 -0.045461 -0.000598 -0.084788 -0.157971 -0.000709 3.967136 -0.001
230
+ C C196 1 0.59927564 0.21725323 0.58531927 1 0.426065 0.006567 0.110111 0.177894 0.005484 4.041004 0.005
231
+ C C197 1 0.09928178 0.78275481 0.91468717 1 0.42643 0.006565 0.110148 0.178025 0.005482 4.041276 0.005
232
+ C C198 1 0.40071907 0.78278466 0.41468000 1 0.425812 0.006568 0.109983 0.178052 0.005484 4.041101 0.005
233
+ C C199 1 0.90071930 0.21722509 0.08531234 1 0.425981 0.006569 0.110034 0.178051 0.005485 4.041106 0.005
234
+ C C200 1 0.44365849 0.28054290 0.28066596 1 1.564189 0.027117 0.222409 0.596005 0.026319 4.195678 0.023
235
+ C C201 1 0.94365551 0.71946941 0.21933574 1 1.563309 0.027113 0.222376 0.595981 0.026313 4.196074 0.023
236
+ C C202 1 0.55632030 0.71945923 0.71932655 1 1.563904 0.027109 0.222384 0.596196 0.026311 4.195998 0.022
237
+ C C203 1 0.05633840 0.28053091 0.78066317 1 1.563538 0.02713 0.222377 0.595924 0.026329 4.19581 0.023
238
+ C C204 1 0.45922053 0.24401289 0.33449855 1 0.022912 0.001344 -0.021731 -0.102309 7.2e-05 3.982008 0.0
239
+ C C205 1 0.95920339 0.75600475 0.16550980 1 0.023004 0.001343 -0.021712 -0.102428 7.2e-05 3.98199 0.0
240
+ C C206 1 0.54076701 0.75599881 0.66550776 1 0.022336 0.001342 -0.021904 -0.102784 7e-05 3.982114 0.0
241
+ C C207 1 0.04078813 0.24399629 0.83449152 1 0.0228 0.001342 -0.021828 -0.10259 7.1e-05 3.981918 0.0
242
+ C C208 1 0.46543408 0.29711623 0.39819399 1 -0.066053 0.007795 -0.061517 -0.028598 0.005853 3.937163 0.005
243
+ C C209 1 0.96541979 0.70289876 0.10181563 1 -0.065278 0.007796 -0.061514 -0.028627 0.005853 3.936659 0.005
244
+ C C210 1 0.53456302 0.70289994 0.60180605 1 -0.064887 0.007793 -0.061469 -0.028551 0.005851 3.936454 0.005
245
+ C C211 1 0.03458288 0.29710103 0.89818859 1 -0.065566 0.007796 -0.06147 -0.028462 0.005853 3.936786 0.005
246
+ C C212 1 0.47350690 0.25742442 0.44587192 1 0.041416 -0.001783 -0.095107 -0.179478 -0.001867 3.977171 -0.002
247
+ C C213 1 0.97350479 0.74258845 0.05413412 1 0.041019 -0.001785 -0.095166 -0.179633 -0.001868 3.976825 -0.002
248
+ C C214 1 0.52649975 0.74259569 0.55412760 1 0.041137 -0.001784 -0.095054 -0.179323 -0.001868 3.976746 -0.002
249
+ C C215 1 0.02650425 0.25740854 0.94586362 1 0.041097 -0.001785 -0.095089 -0.17945 -0.001869 3.976751 -0.002
250
+ C C216 1 0.47315619 0.16461201 0.42710232 1 0.395451 0.007172 0.112862 0.192299 0.005864 4.055295 0.005
251
+ C C217 1 0.97315310 0.83540333 0.07289703 1 0.395664 0.007172 0.112968 0.192341 0.005865 4.055289 0.005
252
+ C C218 1 0.52684250 0.83541338 0.57289789 1 0.39519 0.007171 0.112915 0.192182 0.005864 4.055882 0.005
253
+ C C219 1 0.02684719 0.16459088 0.92709470 1 0.395442 0.007175 0.112985 0.19231 0.005867 4.055277 0.005
254
+ C C220 1 0.22697578 0.01954238 0.59464993 1 0.460185 0.008624 0.045115 0.098581 0.006677 3.96525 0.006
255
+ C C221 1 0.72699537 0.98043737 0.90534210 1 0.464928 0.008606 0.044985 0.098496 0.006675 3.965117 0.006
256
+ C C222 1 0.77300619 0.98044921 0.40534259 1 0.464593 0.00861 0.045052 0.098485 0.006678 3.964736 0.006
257
+ C C223 1 0.27299695 0.01955564 0.09465479 1 0.464901 0.008611 0.045004 0.098591 0.006678 3.964744 0.006
258
+ C C224 1 0.23681496 0.92840496 0.58079188 1 -0.063649 -0.000171 -0.09264 -0.192414 -0.000687 3.957805 0.0
259
+ C C225 1 0.73683562 0.07158063 0.91919919 1 -0.062984 -0.000169 -0.092499 -0.192167 -0.000685 3.957231 0.0
260
+ C C226 1 0.76316700 0.07159090 0.41921330 1 -0.063784 -0.000169 -0.092628 -0.192248 -0.000686 3.957513 0.0
261
+ C C227 1 0.26316068 0.92841294 0.08079331 1 -0.063911 -0.000169 -0.09254 -0.192229 -0.000685 3.957643 0.0
262
+ C C228 1 0.15484130 0.87995706 0.59714633 1 0.100813 0.007185 0.012992 0.173637 0.005512 3.939843 0.005
263
+ C C229 1 0.65485383 0.12003257 0.90285149 1 0.101198 0.007182 0.012836 0.173324 0.00551 3.939898 0.005
264
+ C C230 1 0.84514465 0.12004297 0.40286788 1 0.028713 0.007189 0.012964 0.173382 0.005511 3.939779 0.005
265
+ C C231 1 0.34514088 0.87996825 0.09714120 1 0.101201 0.007184 0.012927 0.173354 0.005512 3.940133 0.005
266
+ C C232 1 0.06628657 0.92780625 0.62856693 1 -0.090965 -0.000462 -0.089161 -0.1825 -0.001031 3.933457 0.0
267
+ C C233 1 0.56629605 0.07218069 0.87142984 1 -0.090943 -0.000461 -0.089244 -0.182544 -0.00103 3.933745 0.0
268
+ C C234 1 0.93370336 0.07219820 0.37143918 1 -0.091248 -0.000461 -0.089192 -0.182366 -0.001031 3.9335 0.0
269
+ C C235 1 0.43370025 0.92781368 0.12856870 1 -0.09084 -0.000462 -0.08925 -0.182458 -0.001031 3.933895 0.0
270
+ C C236 1 0.06173296 0.01889005 0.64032985 1 0.478812 0.00872 0.047017 0.09271 0.007023 3.962134 0.006
271
+ C C237 1 0.56174779 0.98110298 0.85967182 1 0.478524 0.008715 0.047007 0.092602 0.007019 3.962222 0.006
272
+ C C238 1 0.93824821 0.98111487 0.35966868 1 0.479407 0.008716 0.046989 0.092425 0.007022 3.962396 0.006
273
+ C C239 1 0.43824612 0.01889150 0.14033081 1 0.479038 0.008717 0.046954 0.092504 0.007021 3.962131 0.006
274
+ C C240 1 0.15867324 0.78073982 0.57866281 1 -0.076788 0.000104 -0.163324 -0.20603 0.000142 3.943617 0.0
275
+ C C241 1 0.65867354 0.21924786 0.92133687 1 -0.07688 0.000104 -0.163072 -0.205823 0.000142 3.943984 0.0
276
+ C C242 1 0.84132784 0.21926233 0.42135682 1 -0.003986 9.8e-05 -0.16334 -0.206173 0.000142 3.943993 0.0
277
+ C C243 1 0.34131559 0.78074641 0.07865758 1 -0.076495 0.000103 -0.163242 -0.205806 0.000142 3.943452 0.0
278
+ C C244 1 0.06183693 0.74020030 0.53754742 1 -0.001387 0.001064 -0.16365 -0.131351 0.000852 3.90069 0.001
279
+ C C245 1 0.56183496 0.25977930 0.96244414 1 -0.000627 0.001064 -0.163764 -0.131363 0.000851 3.901029 0.001
280
+ C C246 1 0.93816575 0.25979183 0.46246690 1 -0.001059 0.001064 -0.163618 -0.130791 0.000851 3.900912 0.001
281
+ C C247 1 0.43816851 0.74021956 0.03754903 1 -0.000886 0.001064 -0.163685 -0.131214 0.000851 3.900571 0.001
282
+ C C248 1 0.06551908 0.63893593 0.50879375 1 0.00933 0.000256 -0.161933 -0.213055 0.00017 3.956647 0.0
283
+ C C249 1 0.56550901 0.36103996 0.99120879 1 0.008296 0.000256 -0.161974 -0.213286 0.00017 3.956567 0.0
284
+ C C250 1 0.93450510 0.36105224 0.49122018 1 0.008906 0.000256 -0.16191 -0.213117 0.00017 3.956476 0.0
285
+ C C251 1 0.43450322 0.63895505 0.00878898 1 0.007856 0.000256 -0.161961 -0.213206 0.00017 3.956444 0.0
286
+ C C252 1 0.06531753 0.59398422 0.55905560 1 -0.048225 0.005027 0.017076 0.176129 0.003808 3.939377 0.003
287
+ C C253 1 0.56530917 0.40600236 0.94095239 1 -0.047658 0.005023 0.016858 0.175831 0.003805 3.939511 0.003
288
+ C C254 1 0.93471142 0.40601592 0.44096270 1 -0.045795 0.005022 0.016792 0.175936 0.003804 3.939591 0.003
289
+ C C255 1 0.43470545 0.59399129 0.05904328 1 -0.046901 0.005026 0.016835 0.175956 0.003807 3.93958 0.003
290
+ C C256 1 0.15990437 0.57194213 0.58401769 1 0.035286 7.4e-05 -0.079908 -0.181139 -0.000397 3.93376 0.0
291
+ C C257 1 0.65988811 0.42804695 0.91598546 1 0.034752 7.5e-05 -0.079713 -0.180809 -0.000395 3.933331 0.0
292
+ C C258 1 0.84013812 0.42807058 0.41600239 1 0.033755 7.5e-05 -0.079826 -0.181193 -0.000395 3.933493 0.0
293
+ C C259 1 0.34012572 0.57194456 0.08400388 1 0.033953 7.5e-05 -0.07983 -0.181143 -0.000396 3.93347 0.0
294
+ C C260 1 0.15602666 0.53374942 0.63246998 1 0.506139 0.006854 0.055725 0.116491 0.005305 3.957032 0.004
295
+ C C261 1 0.65599550 0.46624032 0.86753240 1 0.506377 0.006849 0.055793 0.116598 0.005303 3.957419 0.004
296
+ C C262 1 0.84403495 0.46625852 0.36754367 1 0.506244 0.00685 0.05576 0.116519 0.005305 3.957153 0.004
297
+ C C263 1 0.34401832 0.53375059 0.13245953 1 0.50612 0.006855 0.055769 0.116611 0.005308 3.957001 0.004
298
+ C C264 1 0.97243283 0.53563024 0.63278548 1 0.416603 0.00638 0.046011 0.095444 0.004848 3.980053 0.004
299
+ C C265 1 0.47240602 0.46436343 0.86722711 1 0.418513 0.006368 0.045977 0.095218 0.004841 3.9802 0.004
300
+ C C266 1 0.02762320 0.46436278 0.36723808 1 0.420335 0.006368 0.046132 0.095473 0.004839 3.979709 0.004
301
+ C C267 1 0.52760462 0.53563483 0.13276865 1 0.420229 0.006372 0.046102 0.095504 0.004844 3.980127 0.004
302
+ C C268 1 0.96980010 0.57519759 0.58506015 1 -0.064726 0.000289 -0.083635 -0.186616 -0.000162 3.931275 0.0
303
+ C C269 1 0.46977863 0.42479671 0.91495075 1 -0.067042 0.000296 -0.083553 -0.186537 -0.00016 3.931219 0.0
304
+ C C270 1 0.03024637 0.42479597 0.41495855 1 -0.070097 0.000297 -0.083717 -0.186804 -0.00016 3.931232 0.0
305
+ C C271 1 0.53023439 0.57520157 0.08504591 1 -0.069082 0.000295 -0.083619 -0.186818 -0.000161 3.931213 0.0
306
+ C C272 1 0.20119982 0.07982449 0.43161829 1 0.503026 0.003561 0.04991 0.088172 0.002752 3.96075 0.002
307
+ C C273 1 0.70120661 0.92018011 0.06837459 1 0.50265 0.003564 0.049757 0.087835 0.002754 3.960528 0.002
308
+ C C274 1 0.79877976 0.92016736 0.56838468 1 0.503126 0.003563 0.049969 0.08813 0.002753 3.960989 0.002
309
+ C C275 1 0.29879447 0.07981602 0.93161529 1 0.502393 0.003562 0.050018 0.088068 0.002753 3.960429 0.002
310
+ C C276 1 0.72391553 0.32771177 0.61866239 1 0.513829 0.006105 0.043074 0.071746 0.00466 3.954433 0.004
311
+ C C277 1 0.22392824 0.67229016 0.88134612 1 0.514513 0.006101 0.043305 0.072109 0.004657 3.953965 0.004
312
+ C C278 1 0.27608475 0.67231226 0.38133617 1 0.514428 0.006101 0.043188 0.072281 0.004657 3.954101 0.004
313
+ C C279 1 0.77607921 0.32769389 0.11866151 1 0.514383 0.006106 0.04331 0.072178 0.004662 3.954123 0.004
314
+ C C280 1 0.46467470 0.15185840 0.32143925 1 0.510736 0.005982 0.049048 0.086823 0.004698 3.982512 0.004
315
+ C C281 1 0.96466445 0.84815383 0.17856526 1 0.51005 0.005984 0.049142 0.087069 0.004698 3.982068 0.004
316
+ C C282 1 0.53530727 0.84814659 0.67856201 1 0.510345 0.005988 0.049274 0.087464 0.004702 3.981839 0.004
317
+ C C283 1 0.03532070 0.15184776 0.82143212 1 0.509473 0.00599 0.049219 0.087206 0.004702 3.98175 0.004
318
+ S S284 1 0.21481794 0.99396349 0.24423005 1 0.06034 0.002156 0.059659 0.006711 0.001324 2.860232 0.001
319
+ S S285 1 0.71483197 0.00605368 0.25576876 1 0.060541 0.002154 0.059664 0.006728 0.001323 2.859986 0.001
320
+ S S286 1 0.78515686 0.00604230 0.75577681 1 0.060591 0.002154 0.059517 0.006507 0.001323 2.859793 0.001
321
+ S S287 1 0.28515318 0.99394917 0.74422617 1 0.060591 0.002155 0.05956 0.006629 0.001323 2.859926 0.001
322
+ S S288 1 0.20417597 0.86756488 0.24598841 1 0.114957 0.002034 0.069676 0.028048 0.001269 2.851875 0.001
323
+ S S289 1 0.70418581 0.13245320 0.25401731 1 0.114855 0.002035 0.069665 0.027898 0.001269 2.852199 0.001
324
+ S S290 1 0.79580998 0.13243618 0.75401382 1 0.114805 0.002034 0.069764 0.028116 0.001269 2.852015 0.001
325
+ S S291 1 0.29581527 0.86755242 0.74598273 1 0.114765 0.002035 0.069699 0.027975 0.001269 2.852091 0.001
326
+ S S292 1 0.46233675 0.18949609 0.56802200 1 0.068181 0.00195 0.050746 0.00949 0.000789 2.850247 0.0
327
+ S S293 1 0.96235201 0.81050589 0.93197740 1 0.068386 0.00195 0.050779 0.009478 0.000789 2.850469 0.0
328
+ S S294 1 0.53765398 0.81053523 0.43197812 1 0.068197 0.00195 0.050859 0.00952 0.000789 2.850151 0.0
329
+ S S295 1 0.03765783 0.18947454 0.06801680 1 0.067997 0.001951 0.050822 0.009485 0.000789 2.850035 0.0
330
+ S S296 1 0.47218630 0.09951598 0.47936561 1 0.060858 0.003502 0.050781 -0.014043 0.002614 2.839093 0.002
331
+ S S297 1 0.97218857 0.90048490 0.02063516 1 0.060681 0.003504 0.050837 -0.013877 0.002616 2.839311 0.002
332
+ S S298 1 0.52780921 0.90049965 0.52063974 1 0.061005 0.003504 0.050785 -0.013893 0.002615 2.839281 0.002
333
+ S S299 1 0.02780773 0.09950008 0.97935640 1 0.061185 0.003505 0.050805 -0.013928 0.002616 2.838836 0.002
334
+ N N300 1 0.20327189 0.02506122 0.37161176 1 -1.186746 -0.000315 -0.323021 -0.311297 -0.000865 3.396218 -0.001
335
+ N N301 1 0.70327812 0.97495532 0.12838505 1 -1.187379 -0.000314 -0.322811 -0.311039 -0.000865 3.396163 -0.001
336
+ N N302 1 0.79670132 0.97494054 0.62839243 1 -1.186427 -0.000315 -0.322847 -0.311051 -0.000865 3.396358 -0.001
337
+ N N303 1 0.29671738 0.02504481 0.87160659 1 -1.186656 -0.000315 -0.322984 -0.311102 -0.000865 3.396156 -0.001
338
+ N N304 1 0.62246746 0.30420099 0.60280772 1 -1.232505 0.00059 -0.319189 -0.308602 -0.000583 3.373564 -0.001
339
+ N N305 1 0.12248647 0.69580366 0.89720127 1 -1.232777 0.000591 -0.319289 -0.308763 -0.000582 3.373224 -0.001
340
+ N N306 1 0.37753203 0.69582431 0.39718885 1 -1.232161 0.00059 -0.319136 -0.308752 -0.000583 3.373319 -0.001
341
+ N N307 1 0.87753213 0.30418030 0.10280227 1 -1.232497 0.00059 -0.319253 -0.308781 -0.000584 3.373105 -0.001
342
+ N N308 1 0.47115792 0.11240637 0.36639070 1 -1.227725 -0.000275 -0.320821 -0.288921 -0.00104 3.350957 -0.001
343
+ N N309 1 0.97115512 0.88759782 0.13361031 1 -1.227486 -0.000276 -0.32096 -0.289046 -0.001041 3.350805 -0.001
344
+ N N310 1 0.52883121 0.88759858 0.63360875 1 -1.227879 -0.000276 -0.320943 -0.289114 -0.001042 3.351244 -0.001
345
+ N N311 1 0.02883641 0.11239448 0.86638462 1 -1.227326 -0.000276 -0.320992 -0.289089 -0.001041 3.350944 -0.001
346
+ N N312 1 0.14032520 0.06459063 0.62339041 1 -1.261859 0.051509 -0.326521 -0.259408 0.034507 3.518632 0.014
347
+ N N313 1 0.64034574 0.93539844 0.87660722 1 -1.266588 0.05156 -0.326502 -0.259335 0.034511 3.518656 0.014
348
+ N N314 1 0.85965040 0.93540821 0.37660231 1 -1.266199 0.051527 -0.32649 -0.259181 0.034506 3.518502 0.014
349
+ N N315 1 0.35964499 0.06460388 0.12339302 1 -1.266436 0.051568 -0.326488 -0.259376 0.034515 3.518071 0.014
350
+ N N316 1 0.06398179 0.51503488 0.65683607 1 -1.260973 0.045694 -0.324245 -0.288014 0.031081 3.509299 0.014
351
+ N N317 1 0.56395314 0.48495106 0.84317268 1 -1.260884 0.045698 -0.324202 -0.287803 0.031083 3.509792 0.014
352
+ N N318 1 0.93607424 0.48496462 0.34318299 1 -1.260056 0.045684 -0.324135 -0.287614 0.031076 3.509048 0.014
353
+ N N319 1 0.43605909 0.51504058 0.15682212 1 -1.260118 0.045673 -0.324159 -0.287736 0.031081 3.509546 0.014
354
+ N N320 1 0.34630895 0.75055322 0.24535243 1 -1.204697 -4.6e-05 -0.330478 -0.305861 -0.000608 3.323813 -0.001
355
+ N N321 1 0.84631875 0.24946016 0.25466389 1 -1.204799 -4.6e-05 -0.330609 -0.306287 -0.000608 3.323852 -0.001
356
+ N N322 1 0.65367621 0.24944933 0.75465644 1 -1.205438 -4.6e-05 -0.330553 -0.306076 -0.000608 3.323801 -0.001
357
+ N N323 1 0.15368711 0.75054432 0.74534314 1 -1.204856 -4.6e-05 -0.330543 -0.306152 -0.000608 3.323708 -0.001
358
+ O O324 1 0.19138043 0.31114438 0.53130475 1 -1.153005 0.016355 -0.320141 -0.542951 0.0111 2.131293 0.013
359
+ O O325 1 0.69137015 0.68885172 0.96869872 1 -1.153161 0.016354 -0.320139 -0.54307 0.011099 2.130915 0.013
360
+ O O326 1 0.80862703 0.68884415 0.46869751 1 -1.153326 0.016356 -0.320137 -0.542955 0.0111 2.130988 0.013
361
+ O O327 1 0.30861978 0.31114852 0.03129746 1 -1.153027 0.016353 -0.32012 -0.54289 0.011098 2.130893 0.013
362
+ O O328 1 0.21285760 0.18470507 0.55650265 1 -1.209758 0.058282 -0.32677 -0.592767 0.0406 2.39135 0.022
363
+ O O329 1 0.71288016 0.81528118 0.94348166 1 -1.209784 0.058259 -0.326967 -0.5929 0.040596 2.391045 0.022
364
+ O O330 1 0.78713711 0.81528925 0.44349362 1 -1.210059 0.058284 -0.326799 -0.592809 0.040603 2.391228 0.022
365
+ O O331 1 0.28713127 0.18471231 0.05650765 1 -1.209594 0.058262 -0.3268 -0.592705 0.040586 2.391217 0.022
366
+ O O332 1 0.99080165 0.24779716 0.60962658 1 -1.191391 0.058905 -0.298545 -0.538626 0.041673 2.300916 0.026
367
+ O O333 1 0.49080224 0.75221654 0.89037547 1 -1.191599 0.058903 -0.298545 -0.538684 0.041683 2.300935 0.026
368
+ O O334 1 0.00919783 0.75222248 0.39038098 1 -1.191861 0.058924 -0.298496 -0.538585 0.041682 2.301143 0.026
369
+ O O335 1 0.50920362 0.24777519 0.10962295 1 -1.1915 0.058899 -0.298562 -0.538622 0.041677 2.300902 0.026
370
+ O O336 1 0.92547166 0.37290628 0.68228068 1 -1.206153 0.074974 -0.307067 -0.58724 0.054178 2.271578 0.038
371
+ O O337 1 0.42548154 0.62710553 0.81773238 1 -1.206043 0.07499 -0.306898 -0.587045 0.054175 2.271971 0.038
372
+ O O338 1 0.07452544 0.62711475 0.31772944 1 -1.206158 0.074993 -0.306766 -0.586861 0.054171 2.271789 0.038
373
+ O O339 1 0.57452273 0.37288566 0.18227045 1 -1.205778 0.074986 -0.306795 -0.586962 0.054172 2.271917 0.038
374
+ O O340 1 0.71612416 0.78585799 0.29805050 1 -1.198915 0.048726 -0.295615 -0.540768 0.035418 2.303778 0.02
375
+ O O341 1 0.21611878 0.21414239 0.20193614 1 -1.198655 0.048744 -0.295463 -0.540576 0.035432 2.303882 0.02
376
+ O O342 1 0.28386816 0.21414079 0.70193995 1 -1.199055 0.048738 -0.295511 -0.540585 0.035431 2.303831 0.02
377
+ O O343 1 0.78387514 0.78584488 0.79804190 1 -1.198843 0.048758 -0.295644 -0.540839 0.035432 2.304135 0.02
378
+ O O344 1 0.63897054 0.65299387 0.28391855 1 -1.209403 0.007253 -0.314112 -0.582384 0.003538 2.292171 0.005
379
+ O O345 1 0.13897070 0.34700925 0.21607685 1 -1.209395 0.007257 -0.314168 -0.58229 0.003541 2.292331 0.005
380
+ O O346 1 0.36102815 0.34700099 0.71607332 1 -1.209379 0.007257 -0.314061 -0.582227 0.003541 2.292337 0.005
381
+ O O347 1 0.86103835 0.65298689 0.78391348 1 -1.209313 0.007257 -0.314134 -0.582342 0.003541 2.292228 0.005
382
+ O O348 1 0.45299919 0.22481026 0.22515852 1 -1.194502 0.066526 -0.316468 -0.577983 0.046388 2.405687 0.027
383
+ O O349 1 0.95300991 0.77519009 0.27484203 1 -1.194413 0.066533 -0.3165 -0.577904 0.046379 2.405835 0.027
384
+ O O350 1 0.54698198 0.77518334 0.77483533 1 -1.194405 0.066528 -0.316541 -0.578063 0.046385 2.405592 0.027
385
+ O O351 1 0.04698002 0.22481145 0.72515308 1 -1.194266 0.066528 -0.316489 -0.577837 0.046382 2.405666 0.027
386
+ O O352 1 0.42080021 0.36233581 0.29281873 1 -1.184522 0.069065 -0.314237 -0.558569 0.047296 2.241825 0.034
387
+ O O353 1 0.92079500 0.63767669 0.20718379 1 -1.184112 0.069072 -0.314182 -0.558555 0.047306 2.24196 0.034
388
+ O O354 1 0.57917857 0.63766969 0.70717631 1 -1.184051 0.069066 -0.314032 -0.558447 0.047292 2.241879 0.034
389
+ O O355 1 0.07920768 0.36232309 0.79281997 1 -1.184065 0.069073 -0.314122 -0.558523 0.047301 2.241916 0.034
390
+ O O356 1 0.18116038 0.35311178 0.65432140 1 -1.328662 0.103243 -0.553339 -0.795468 0.08052 2.326008 0.051
391
+ O O357 1 0.68116455 0.64687645 0.84568078 1 -1.32871 0.103209 -0.553403 -0.795474 0.080506 2.32596 0.051
392
+ O O358 1 0.81884786 0.64688600 0.34568194 1 -1.328745 0.103228 -0.5534 -0.795488 0.080513 2.325943 0.051
393
+ O O359 1 0.31883574 0.35312908 0.15431608 1 -1.328684 0.103242 -0.553311 -0.795337 0.080513 2.326107 0.051
394
+ O O360 1 0.00291137 0.54560363 0.80634788 1 -1.300132 0.060716 -0.575495 -0.763509 0.043963 2.108138 0.026
395
+ O O361 1 0.50289257 0.45439239 0.69365095 1 -1.299838 0.060684 -0.575556 -0.763558 0.043966 2.10827 0.026
396
+ O O362 1 0.99710564 0.45440336 0.19365426 1 -1.300375 0.060717 -0.575529 -0.76362 0.04396 2.108253 0.026
397
+ O O363 1 0.49710134 0.54560720 0.30634555 1 -1.299683 0.060698 -0.575562 -0.763535 0.043964 2.108295 0.026
398
+ O O364 1 0.23894280 0.49246877 0.77124470 1 -1.305666 0.041121 -0.565279 -0.760104 0.030614 2.062731 0.018
399
+ O O365 1 0.73893738 0.50752771 0.72876091 1 -1.305624 0.041102 -0.56539 -0.760242 0.030609 2.062713 0.018
400
+ O O366 1 0.76105988 0.50751791 0.22876259 1 -1.305682 0.041109 -0.565447 -0.760454 0.030613 2.062451 0.018
401
+ O O367 1 0.26106131 0.49247995 0.27124183 1 -1.305696 0.041106 -0.565445 -0.760457 0.03061 2.062505 0.018
qmof_database/relaxed_structures/qmof-12d96e7.cif ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH13C12(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.79227173
5
+ _cell_length_b 12.08378166
6
+ _cell_length_c 14.42817053
7
+ _cell_angle_alpha 113.08669803
8
+ _cell_angle_beta 89.23472393
9
+ _cell_angle_gamma 104.33546588
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH13C12(NO)4
12
+ _chemical_formula_sum 'Zn4 H52 C48 N16 O16'
13
+ _cell_volume 1514.89052187
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.62707412 0.33224370 0.36484629 1 1.284933 0 0.681145 0.799813 0 2.382249 0
35
+ Zn Zn1 1 0.37292207 0.66775954 0.63516339 1 1.285028 0 0.681142 0.799866 0 2.38237 0
36
+ Zn Zn2 1 0.13167451 0.33583120 0.02512348 1 1.287878 0 0.685585 0.802458 0 2.390328 0
37
+ Zn Zn3 1 0.86832393 0.66417196 0.97487022 1 1.287803 0 0.685598 0.802568 0 2.390374 0
38
+ H H4 1 0.21787341 0.18626491 0.11501062 1 0.104012 0 0.101487 0.131604 0 1.030202 0
39
+ H H5 1 0.78213213 0.81373839 0.88498935 1 0.103965 0 0.1015 0.131595 0 1.030228 0
40
+ H H6 1 0.30531589 0.06718576 0.06910803 1 0.079547 0 0.10316 0.131274 0 0.984615 0
41
+ H H7 1 0.69468762 0.93281377 0.93088657 1 0.079615 0 0.103156 0.131232 0 0.984635 0
42
+ H H8 1 0.51986526 0.21720839 0.04715205 1 0.110377 0 0.121155 0.115315 0 0.983785 0
43
+ H H9 1 0.48013624 0.78279109 0.95283907 1 0.110685 0 0.121152 0.115305 0 0.983802 0
44
+ H H10 1 0.33666755 0.05193583 0.69862400 1 0.130486 0 0.113382 0.10635 0 1.07025 0
45
+ H H11 1 0.66332463 0.94805984 0.30137077 1 0.130556 0 0.113335 0.106267 0 1.070184 0
46
+ H H12 1 0.11339609 0.15842286 0.77657907 1 0.111231 0 0.120164 0.11691 0 1.00323 0
47
+ H H13 1 0.88658600 0.84156246 0.22341447 1 0.110751 0 0.120171 0.116939 0 1.003257 0
48
+ H H14 1 0.62619351 0.16060052 0.88641212 1 0.083258 0 0.11404 0.142276 0 0.987716 0
49
+ H H15 1 0.37380166 0.83940535 0.11357831 1 0.083284 0 0.114035 0.142268 0 0.988006 0
50
+ H H16 1 0.54451116 0.02654295 0.77409237 1 0.076241 0 0.117698 0.141962 0 0.970319 0
51
+ H H17 1 0.45547500 0.97346001 0.22589852 1 0.076421 0 0.117684 0.141903 0 0.970209 0
52
+ H H18 1 0.52366828 0.02166639 0.89476579 1 0.080969 0 0.114271 0.136856 0 0.984518 0
53
+ H H19 1 0.47633143 0.97833026 0.10522235 1 0.081281 0 0.114239 0.136859 0 0.984475 0
54
+ H H20 1 0.61787224 0.66292132 0.19508798 1 0.143206 0 0.114184 0.110273 0 1.059834 0
55
+ H H21 1 0.38211467 0.33707809 0.80492187 1 0.143086 0 0.114154 0.110263 0 1.059803 0
56
+ H H22 1 0.32626965 0.62112711 0.15371485 1 0.129219 0 0.116049 0.115247 0 1.010716 0
57
+ H H23 1 0.67372016 0.37886763 0.84628448 1 0.129903 0 0.116027 0.115273 0 1.010602 0
58
+ H H24 1 0.69900362 0.39180709 0.18762931 1 0.111234 0 0.108343 0.133474 0 1.032762 0
59
+ H H25 1 0.30098413 0.60818763 0.81237070 1 0.111352 0 0.108343 0.133427 0 1.032673 0
60
+ H H26 1 0.77811422 0.53022659 0.16776015 1 0.08464 0 0.111514 0.13928 0 1.000693 0
61
+ H H27 1 0.22188298 0.46976548 0.83223968 1 0.08465 0 0.111519 0.139214 0 1.000746 0
62
+ H H28 1 0.72401599 0.38314704 0.06281015 1 0.072875 0 0.105126 0.124847 0 1.000406 0
63
+ H H29 1 0.27598018 0.61684502 0.93719038 1 0.07295 0 0.10513 0.124849 0 1.000412 0
64
+ H H30 1 0.82906628 0.06724744 0.15556328 1 0.063336 0 0.099642 0.121007 0 1.006408 0
65
+ H H31 1 0.17096001 0.93276083 0.84444171 1 0.063072 0 0.09965 0.121001 0 1.006387 0
66
+ H H32 1 0.72326672 0.17378724 0.18469035 1 0.10952 0 0.098883 0.123469 0 1.035696 0
67
+ H H33 1 0.27674851 0.82621437 0.81531182 1 0.109324 0 0.098827 0.123321 0 1.035806 0
68
+ H H34 1 0.02733674 0.22550575 0.27481903 1 0.106219 0 0.122936 0.119012 0 0.979688 0
69
+ H H35 1 0.97267408 0.77450982 0.72519944 1 0.106179 0 0.122952 0.118985 0 0.979689 0
70
+ H H36 1 0.83046952 0.05463583 0.51357902 1 0.093926 0 0.121397 0.119241 0 1.023364 0
71
+ H H37 1 0.16953709 0.94535363 0.48642480 1 0.094155 0 0.1214 0.119277 0 1.023353 0
72
+ H H38 1 0.60234920 0.14856975 0.49756075 1 0.128248 0 0.124815 0.124699 0 0.985735 0
73
+ H H39 1 0.39765947 0.85143091 0.50245223 1 0.128232 0 0.124797 0.124715 0 0.985818 0
74
+ H H40 1 0.04308255 0.03131903 0.31359532 1 0.097827 0 0.115456 0.136424 0 0.981588 0
75
+ H H41 1 0.95690677 0.96867382 0.68640063 1 0.097964 0 0.11543 0.136382 0 0.981421 0
76
+ H H42 1 0.06637178 0.06946512 0.44654341 1 0.044477 0 0.108076 0.116599 0 1.003617 0
77
+ H H43 1 0.93363701 0.93052802 0.55345328 1 0.044522 0 0.108081 0.116625 0 1.003553 0
78
+ H H44 1 0.12879303 0.18554415 0.39759000 1 0.134585 0 0.117895 0.150249 0 0.994409 0
79
+ H H45 1 0.87120914 0.81444701 0.60240190 1 0.13428 0 0.117914 0.150252 0 0.994398 0
80
+ H H46 1 0.10547188 0.66869483 0.40162887 1 0.133132 0 0.114685 0.109583 0 1.051901 0
81
+ H H47 1 0.89452027 0.33131469 0.59836067 1 0.133307 0 0.114637 0.109576 0 1.051987 0
82
+ H H48 1 0.81183751 0.61840999 0.41522564 1 0.104953 0 0.117186 0.116512 0 1.013859 0
83
+ H H49 1 0.18815676 0.38159315 0.58477292 1 0.105053 0 0.117181 0.11652 0 1.013895 0
84
+ H H50 1 0.22095445 0.38934346 0.35498601 1 0.094811 0 0.104793 0.125732 0 1.00888 0
85
+ H H51 1 0.77905174 0.61066910 0.64501140 1 0.094666 0 0.104806 0.12573 0 1.008874 0
86
+ H H52 1 0.27526087 0.54307713 0.35873785 1 0.092753 0 0.110968 0.139042 0 1.000829 0
87
+ H H53 1 0.72473758 0.45693721 0.64126431 1 0.09271 0 0.11097 0.139022 0 1.000878 0
88
+ H H54 1 0.20588733 0.41271746 0.24164688 1 0.107752 0 0.109174 0.136081 0 1.033498 0
89
+ H H55 1 0.79410987 0.58729592 0.75835220 1 0.107851 0 0.109152 0.136084 0 1.033453 0
90
+ C C56 1 0.38821110 0.20560788 0.21707170 1 1.562582 0 0.199607 0.632485 0 4.176767 0
91
+ C C57 1 0.61179314 0.79439075 0.78292469 1 1.562029 0 0.199632 0.632506 0 4.176764 0
92
+ C C58 1 0.32312779 0.16895961 0.11016705 1 -0.058633 0 -0.163076 -0.322951 0 3.852063 0
93
+ C C59 1 0.67687699 0.83104088 0.88982855 1 -0.057766 0 -0.163077 -0.32286 0 3.852183 0
94
+ C C60 1 0.41499702 0.23512629 0.04897821 1 0.057901 0 -0.062441 -0.122237 0 3.929179 0
95
+ C C61 1 0.58500036 0.76487315 0.95101499 1 0.056814 0 -0.062373 -0.122134 0 3.929295 0
96
+ C C62 1 0.34752931 0.18594023 0.94290605 1 0.977678 0 0.223235 0.246742 0 3.917084 0
97
+ C C63 1 0.65246419 0.81406010 0.05709022 1 0.977438 0 0.223163 0.246624 0 3.917133 0
98
+ C C64 1 0.31385721 0.10092247 0.77545408 1 0.327207 0 -0.007355 -0.126098 0 3.968368 0
99
+ C C65 1 0.68613212 0.89907037 0.22454047 1 0.326821 0 -0.007356 -0.12611 0 3.96832 0
100
+ C C66 1 0.20402805 0.15192122 0.81451876 1 0.39812 0 -0.004626 -0.037213 0 4.040799 0
101
+ C C67 1 0.79595918 0.84806790 0.18547668 1 0.398984 0 -0.004553 -0.037065 0 4.04055 0
102
+ C C68 1 0.53253151 0.08152566 0.85314150 1 0.284076 0 -0.120727 -0.270298 0 3.845507 0
103
+ C C69 1 0.46745818 0.91846807 0.14684641 1 0.283327 0 -0.120712 -0.270321 0 3.845652 0
104
+ C C70 1 0.43498724 0.37417931 0.09424894 1 1.005556 0 0.222271 0.250876 0 3.885606 0
105
+ C C71 1 0.56500526 0.62581727 0.90574265 1 1.005329 0 0.2222 0.250711 0 3.885594 0
106
+ C C72 1 0.53370596 0.57777257 0.16152685 1 0.276387 0 -0.002004 -0.102338 0 3.936028 0
107
+ C C73 1 0.46629049 0.42222415 0.83847587 1 0.276322 0 -0.001997 -0.102432 0 3.935903 0
108
+ C C74 1 0.39095408 0.55646298 0.14062713 1 0.411427 0 -0.007229 -0.036663 0 4.028179 0
109
+ C C75 1 0.60903447 0.44353079 0.85936911 1 0.410766 0 -0.00727 -0.036755 0 4.028156 0
110
+ C C76 1 0.69862645 0.44039522 0.13785604 1 0.256959 0 -0.132335 -0.273843 0 3.841734 0
111
+ C C77 1 0.30136742 0.55959960 0.86214677 1 0.256563 0 -0.132309 -0.273814 0 3.841466 0
112
+ C C78 1 0.89293875 0.20400943 0.09426107 1 1.595825 0 0.200826 0.638463 0 4.173397 0
113
+ C C79 1 0.10709111 0.79600823 0.90575387 1 1.595832 0 0.200764 0.638228 0 4.173762 0
114
+ C C80 1 0.83279321 0.16637365 0.17895300 1 -0.082731 0 -0.164874 -0.318022 0 3.855844 0
115
+ C C81 1 0.16722511 0.83363546 0.82105436 1 -0.082302 0 -0.164951 -0.317924 0 3.855715 0
116
+ C C82 1 0.92067663 0.23991883 0.28346222 1 0.041998 0 -0.061435 -0.121285 0 3.921394 0
117
+ C C83 1 0.07933240 0.76009018 0.71654998 1 0.042199 0 -0.061369 -0.121188 0 3.921235 0
118
+ C C84 1 0.85128456 0.19183881 0.35855007 1 0.976433 0 0.224428 0.248012 0 3.927299 0
119
+ C C85 1 0.14872085 0.80816457 0.64145963 1 0.975884 0 0.224475 0.248223 0 3.927008 0
120
+ C C86 1 0.81032207 0.10290311 0.46801539 1 0.288894 0 -0.006911 -0.138367 0 3.978343 0
121
+ C C87 1 0.18968023 0.89708905 0.53198724 1 0.288854 0 -0.00695 -0.138495 0 3.978074 0
122
+ C C88 1 0.69792107 0.14857425 0.45874937 1 0.409332 0 0.001005 -0.028186 0 4.039692 0
123
+ C C89 1 0.30209197 0.85141995 0.54125666 1 0.408919 0 0.000952 -0.028258 0 4.039434 0
124
+ C C90 1 0.04398966 0.10298609 0.38958143 1 0.22977 0 -0.119835 -0.268985 0 3.862691 0
125
+ C C91 1 0.95601193 0.89700322 0.61041335 1 0.229865 0 -0.119826 -0.268973 0 3.862636 0
126
+ C C92 1 0.93439509 0.37774665 0.32456712 1 1.01384 0 0.223461 0.254728 0 3.889014 0
127
+ C C93 1 0.06560571 0.62225852 0.67544386 1 1.015266 0 0.223507 0.254897 0 3.889122 0
128
+ C C94 1 0.02414406 0.58217010 0.38303417 1 0.28831 0 -0.001939 -0.099607 0 3.937995 0
129
+ C C95 1 0.97585576 0.41784141 0.61695876 1 0.288192 0 -0.001907 -0.099638 0 3.938471 0
130
+ C C96 1 0.88060130 0.55665186 0.38944760 1 0.445809 0 -0.009552 -0.040171 0 4.02916 0
131
+ C C97 1 0.11939275 0.44335405 0.61055117 1 0.445815 0 -0.009559 -0.040134 0 4.029111 0
132
+ C C98 1 0.19814909 0.45233179 0.32315138 1 0.233481 0 -0.133541 -0.276298 0 3.841604 0
133
+ C C99 1 0.80185371 0.54767982 0.67684920 1 0.233639 0 -0.1336 -0.276323 0 3.841725 0
134
+ C C100 1 0.50497605 0.53886678 0.46713812 1 1.568548 0 0.194608 0.452116 0 4.242773 0
135
+ C C101 1 0.49502655 0.46110872 0.53286606 1 1.603215 0 0.194395 0.451862 0 4.242661 0
136
+ C C102 1 0.00770070 0.54141102 0.05802572 1 1.586717 0 0.193918 0.450086 0 4.251079 0
137
+ C C103 1 0.99230713 0.45858207 0.94196610 1 1.599314 0 0.193838 0.449939 0 4.251188 0
138
+ N N104 1 0.40377573 0.12305098 0.85745646 1 -1.241693 0 -0.241788 0.046342 0 3.75736 0
139
+ N N105 1 0.59621673 0.87694561 0.14253722 1 -1.24139 0 -0.241717 0.046544 0 3.757432 0
140
+ N N106 1 0.22602082 0.20403170 0.91852208 1 -1.264283 0 -0.348077 -0.336056 0 3.506766 0
141
+ N N107 1 0.77397139 0.79596396 0.08147061 1 -1.264222 0 -0.348193 -0.336252 0 3.506516 0
142
+ N N108 1 0.56007862 0.46225068 0.13131164 1 -1.213427 0 -0.234926 0.065883 0 3.743929 0
143
+ N N109 1 0.43991432 0.53774780 0.86868681 1 -1.213108 0 -0.234919 0.066229 0 3.743495 0
144
+ N N110 1 0.33096743 0.42945774 0.09838850 1 -1.249975 0 -0.358541 -0.343104 0 3.567887 0
145
+ N N111 1 0.66903432 0.57054269 0.90160431 1 -1.24972 0 -0.358413 -0.343055 0 3.567688 0
146
+ N N112 1 0.90716391 0.13177443 0.40471554 1 -1.232945 0 -0.244158 0.038203 0 3.776199 0
147
+ N N113 1 0.09284017 0.86822057 0.59529077 1 -1.232524 0 -0.244111 0.038233 0 3.776288 0
148
+ N N114 1 0.72460624 0.20324260 0.39037916 1 -1.207415 0 -0.344205 -0.340164 0 3.488925 0
149
+ N N115 1 0.27540399 0.79675994 0.60963442 1 -1.207336 0 -0.344174 -0.340173 0 3.48877 0
150
+ N N116 1 0.05671501 0.46881613 0.34293763 1 -1.208284 0 -0.233046 0.067606 0 3.7476 0
151
+ N N117 1 0.94328365 0.53119545 0.65706641 1 -1.209457 0 -0.233027 0.067447 0 3.747822 0
152
+ N N118 1 0.82614821 0.42905850 0.35330301 1 -1.261685 0 -0.35903 -0.34144 0 3.56086 0
153
+ N N119 1 0.17385443 0.57094947 0.64670679 1 -1.262085 0 -0.359061 -0.341466 0 3.560835 0
154
+ O O120 1 0.52589627 0.24057873 0.22840560 1 -1.182719 0 -0.339105 -0.580502 0 2.371944 0
155
+ O O121 1 0.47410352 0.75941895 0.77159743 1 -1.182548 0 -0.339126 -0.580544 0 2.371921 0
156
+ O O122 1 0.30988577 0.19786550 0.28433342 1 -1.203518 0 -0.344425 -0.58545 0 2.093288 0
157
+ O O123 1 0.69010513 0.80212922 0.71566035 1 -1.203071 0 -0.34443 -0.585463 0 2.093452 0
158
+ O O124 1 0.02872799 0.25245038 0.10764668 1 -1.183557 0 -0.33504 -0.566203 0 2.377014 0
159
+ O O125 1 0.97129317 0.74756528 0.89236487 1 -1.183335 0 -0.335119 -0.566294 0 2.376811 0
160
+ O O126 1 0.81199367 0.18435967 0.02034017 1 -1.192718 0 -0.343244 -0.583271 0 2.082981 0
161
+ O O127 1 0.18802887 0.81565689 0.97966473 1 -1.192952 0 -0.343062 -0.582993 0 2.083549 0
162
+ O O128 1 0.55991356 0.50227313 0.38496168 1 -1.167109 0 -0.303876 -0.487307 0 2.276586 0
163
+ O O129 1 0.44007723 0.49771900 0.61505967 1 -1.166904 0 -0.303821 -0.487302 0 2.275392 0
164
+ O O130 1 0.45544440 0.63419603 0.50106582 1 -1.167077 0 -0.321559 -0.519423 0 2.374598 0
165
+ O O131 1 0.54454260 0.36579322 0.49894838 1 -1.167279 0 -0.321507 -0.519258 0 2.375268 0
166
+ O O132 1 0.06918729 0.50999271 0.11591537 1 -1.168894 0 -0.305914 -0.492333 0 2.27948 0
167
+ O O133 1 0.93081541 0.49001414 0.88406842 1 -1.168391 0 -0.305906 -0.492377 0 2.278923 0
168
+ O O134 1 0.95530327 0.63505073 0.08637797 1 -1.175575 0 -0.321735 -0.519367 0 2.371516 0
169
+ O O135 1 0.04469264 0.36495423 0.91361425 1 -1.175899 0 -0.32153 -0.519106 0 2.372089 0
qmof_database/relaxed_structures/qmof-1637dfc.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C16SN2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.88656330
5
+ _cell_length_b 8.88496172
6
+ _cell_length_c 22.83796847
7
+ _cell_angle_alpha 97.83207250
8
+ _cell_angle_beta 97.84163544
9
+ _cell_angle_gamma 107.41763516
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C16SN2O5
12
+ _chemical_formula_sum 'Cd4 H48 C64 S4 N8 O20'
13
+ _cell_volume 1674.25538147
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 0.23922409 0.33720555 0.89486727 1 0 1.105345 0 1.66585 0 0 0.911086 0 2.106419 0 0 0.971351 0 2.052866 0 0 0.759705 0.868367 0 2.142966 0
49
+ Cd Cd1 1 0.44266517 0.34449821 0.10523758 1 0 1.105732 0 1.665037 0 0 0.911176 0 2.105507 0 0 0.971491 0 2.051933 0 0 0.75958 0.868413 0 2.142089 0
50
+ Cd Cd2 1 0.59494435 0.19286137 0.60509673 1 0 1.10571 0 1.666063 0 0 0.911461 0 2.106575 0 0 0.971727 0 2.053016 0 0 0.759944 0.868776 0 2.14309 0
51
+ Cd Cd3 1 0.58765362 0.98983951 0.39480633 1 0 1.105103 0 1.666485 0 0 0.910764 0 2.107119 0 0 0.971001 0 2.053583 0 0 0.759665 0.86807 0 2.143654 0
52
+ H H4 1 0.75292683 0.19731077 0.00307607 1 0 0.124649 0 0.965617 0 0 0.132357 0 1.029269 0 0 0.136389 0 1.025687 0 0 0.107953 0.129416 0 1.031935 0
53
+ H H5 1 0.19460999 0.75028831 0.99697216 1 0 0.123996 0 0.966571 0 0 0.131943 0 1.02998 0 0 0.135907 0 1.026515 0 0 0.10784 0.129015 0 1.032661 0
54
+ H H6 1 0.00058555 0.94479048 0.49673924 1 0 0.123957 0 0.966096 0 0 0.132125 0 1.029203 0 0 0.136102 0 1.025734 0 0 0.107878 0.1292 0 1.031861 0
55
+ H H7 1 0.44794016 0.50421314 0.50307267 1 0 0.124086 0 0.965721 0 0 0.131669 0 1.029521 0 0 0.135794 0 1.025828 0 0 0.107606 0.12866 0 1.032283 0
56
+ H H8 1 0.49932124 0.95034282 0.00756510 1 0 0.127147 0 0.948937 0 0 0.136371 0 1.00959 0 0 0.140265 0 1.00661 0 0 0.107833 0.13351 0 1.011847 0
57
+ H H9 1 0.94364715 0.49180221 0.99262116 1 0 0.128014 0 0.949912 0 0 0.136747 0 1.010986 0 0 0.140655 0 1.008008 0 0 0.107994 0.133881 0 1.013242 0
58
+ H H10 1 0.74221005 0.69373270 0.49239709 1 0 0.12794 0 0.948817 0 0 0.136674 0 1.00998 0 0 0.14058 0 1.007005 0 0 0.108013 0.133815 0 1.012232 0
59
+ H H11 1 0.20154501 0.24996553 0.50745870 1 0 0.127334 0 0.949816 0 0 0.136595 0 1.010391 0 0 0.140515 0 1.00739 0 0 0.108313 0.133735 0 1.012642 0
60
+ H H12 1 0.11562499 0.65425631 0.90852091 1 0 0.079874 0 0.969613 0 0 0.089272 0 1.032695 0 0 0.090799 0 1.031706 0 0 0.115095 0.088093 0 1.033503 0
61
+ H H13 1 0.74575409 0.20656600 0.09165174 1 0 0.079775 0 0.969385 0 0 0.088942 0 1.032706 0 0 0.090456 0 1.031748 0 0 0.115484 0.087796 0 1.033434 0
62
+ H H14 1 0.45715230 0.49585232 0.59152408 1 0 0.079992 0 0.969195 0 0 0.089224 0 1.03248 0 0 0.090747 0 1.031499 0 0 0.115319 0.088057 0 1.033263 0
63
+ H H15 1 0.90356852 0.86425464 0.40833087 1 0 0.079734 0 0.969177 0 0 0.089503 0 1.031884 0 0 0.091019 0 1.030912 0 0 0.11547 0.08832 0 1.032688 0
64
+ H H16 1 0.01520474 0.82770740 0.84660812 1 0 0.119579 0 0.98885 0 0 0.123905 0 1.056214 0 0 0.128562 0 1.052858 0 0 0.101629 0.120489 0 1.058841 0
65
+ H H17 1 0.98108696 0.16825941 0.15360892 1 0 0.119477 0 0.989559 0 0 0.124187 0 1.056542 0 0 0.128867 0 1.053109 0 0 0.101818 0.120759 0 1.059178 0
66
+ H H18 1 0.41837935 0.73090475 0.65350788 1 0 0.119558 0 0.9891 0 0 0.124179 0 1.056247 0 0 0.128835 0 1.052847 0 0 0.101742 0.120758 0 1.058876 0
67
+ H H19 1 0.07671228 0.76400967 0.34629296 1 0 0.119634 0 0.988906 0 0 0.124202 0 1.055979 0 0 0.128836 0 1.052616 0 0 0.101925 0.120798 0 1.058623 0
68
+ H H20 1 0.95011475 0.73728431 0.73314011 1 0 0.092454 0 0.929233 0 0 0.10735 0 0.98009 0 0 0.109738 0 0.97933 0 0 0.107448 0.105587 0 0.980703 0
69
+ H H21 1 0.00435382 0.21721452 0.26708887 1 0 0.092463 0 0.929461 0 0 0.107273 0 0.980402 0 0 0.10968 0 0.97962 0 0 0.107701 0.105515 0 0.981015 0
70
+ H H22 1 0.46638434 0.75346437 0.76695669 1 0 0.09201 0 0.929348 0 0 0.106763 0 0.980348 0 0 0.109138 0 0.979589 0 0 0.107507 0.105023 0 0.980956 0
71
+ H H23 1 0.98631852 0.69969990 0.23281530 1 0 0.091947 0 0.929634 0 0 0.10705 0 0.980361 0 0 0.109406 0 0.979651 0 0 0.10748 0.105288 0 0.980977 0
72
+ H H24 1 0.99920187 0.49095562 0.68868244 1 0 0.116509 0 0.995186 0 0 0.12048 0 1.066008 0 0 0.124898 0 1.06283 0 0 0.10239 0.117237 0 1.068458 0
73
+ H H25 1 0.80252621 0.31093872 0.31148916 1 0 0.117375 0 0.995131 0 0 0.121167 0 1.066239 0 0 0.125616 0 1.063027 0 0 0.102866 0.117895 0 1.068723 0
74
+ H H26 1 0.55982033 0.55141716 0.81133838 1 0 0.117054 0 0.994794 0 0 0.121044 0 1.06569 0 0 0.125424 0 1.062598 0 0 0.102896 0.117845 0 1.068084 0
75
+ H H27 1 0.73994146 0.74896093 0.18851505 1 0 0.117035 0 0.996068 0 0 0.121335 0 1.066326 0 0 0.125649 0 1.063266 0 0 0.103022 0.118079 0 1.068814 0
76
+ H H28 1 0.03105091 0.28652308 0.65751270 1 0 0.129021 0 0.953768 0 0 0.140124 0 1.009494 0 0 0.143757 0 1.007631 0 0 0.1144 0.137484 0 1.010966 0
77
+ H H29 1 0.62893479 0.37317705 0.34257990 1 0 0.128263 0 0.954801 0 0 0.139518 0 1.010628 0 0 0.143138 0 1.008822 0 0 0.114117 0.136882 0 1.01209 0
78
+ H H30 1 0.62219652 0.37774872 0.84236454 1 0 0.128678 0 0.953709 0 0 0.139781 0 1.009604 0 0 0.14342 0 1.00774 0 0 0.114197 0.137137 0 1.011097 0
79
+ H H31 1 0.53499149 0.77959555 0.15753603 1 0 0.128608 0 0.954088 0 0 0.139351 0 1.010366 0 0 0.142973 0 1.008526 0 0 0.114308 0.136717 0 1.011843 0
80
+ H H32 1 0.09617625 0.04230032 0.62253041 1 0 0.097856 0 0.968338 0 0 0.111724 0 1.021516 0 0 0.113133 0 1.02152 0 0 0.108262 0.110617 0 1.021595 0
81
+ H H33 1 0.41957798 0.47309495 0.37754371 1 0 0.097762 0 0.968056 0 0 0.111747 0 1.021203 0 0 0.113167 0 1.021197 0 0 0.107924 0.110644 0 1.02129 0
82
+ H H34 1 0.72214082 0.16836414 0.87730445 1 0 0.097718 0 0.969392 0 0 0.112203 0 1.021839 0 0 0.113612 0 1.021853 0 0 0.108313 0.111091 0 1.021912 0
83
+ H H35 1 0.29064697 0.84455054 0.12263157 1 0 0.097814 0 0.968524 0 0 0.111412 0 1.022096 0 0 0.112834 0 1.022115 0 0 0.1078 0.110306 0 1.022164 0
84
+ H H36 1 0.23418023 0.92050126 0.69736952 1 0 0.105052 0 0.959218 0 0 0.111373 0 1.025558 0 0 0.114656 0 1.024701 0 0 0.104376 0.109031 0 1.026295 0
85
+ H H37 1 0.22322788 0.53660155 0.30271692 1 0 0.105062 0 0.958503 0 0 0.111535 0 1.024736 0 0 0.114721 0 1.024047 0 0 0.104533 0.109234 0 1.025392 0
86
+ H H38 1 0.78607796 0.97232780 0.80248920 1 0 0.104744 0 0.958942 0 0 0.111191 0 1.025312 0 0 0.114467 0 1.024461 0 0 0.104272 0.108849 0 1.026029 0
87
+ H H39 1 0.16964063 0.98348482 0.19745698 1 0 0.10502 0 0.959757 0 0 0.111251 0 1.026235 0 0 0.114507 0 1.025444 0 0 0.104323 0.108922 0 1.026921 0
88
+ H H40 1 0.29429363 0.05131368 0.80707448 1 0 0.082007 0 0.921609 0 0 0.094664 0 0.977216 0 0 0.096779 0 0.975881 0 0 0.119911 0.093051 0 0.978297 0
89
+ H H41 1 0.24446089 0.48730996 0.19303585 1 0 0.082301 0 0.920806 0 0 0.094866 0 0.976524 0 0 0.096975 0 0.975208 0 0 0.120012 0.093237 0 0.977608 0
90
+ H H42 1 0.73756692 0.99422774 0.69284266 1 0 0.082939 0 0.921407 0 0 0.095079 0 0.977372 0 0 0.09727 0 0.975961 0 0 0.119955 0.093412 0 0.978488 0
91
+ H H43 1 0.30122818 0.04459061 0.30710325 1 0 0.082457 0 0.921198 0 0 0.095082 0 0.976685 0 0 0.097205 0 0.975335 0 0 0.120052 0.093465 0 0.977776 0
92
+ H H44 1 0.50171190 0.28586535 0.96725410 1 0 0.428858 0 0.868643 0 0 0.398562 0 0.931197 0 0 0.408686 0 0.916628 0 0 0.291407 0.391404 0 0.941474 0
93
+ H H45 1 0.31894154 0.53442677 0.03272984 1 0 0.429387 0 0.868099 0 0 0.398958 0 0.930881 0 0 0.409105 0 0.916279 0 0 0.291462 0.391788 0 0.941179 0
94
+ H H46 1 0.78501116 0.06927792 0.53266826 1 0 0.429533 0 0.86803 0 0 0.399233 0 0.930512 0 0 0.40936 0 0.915936 0 0 0.29168 0.392076 0 0.940792 0
95
+ H H47 1 0.53666210 0.25248195 0.46729440 1 0 0.428546 0 0.869122 0 0 0.398268 0 0.931706 0 0 0.408382 0 0.917139 0 0 0.291396 0.391121 0 0.941976 0
96
+ H H48 1 0.35290215 0.13982732 0.96700629 1 0 0.428028 0 0.863025 0 0 0.398959 0 0.924978 0 0 0.409003 0 0.910479 0 0 0.293741 0.391831 0 0.935256 0
97
+ H H49 1 0.17305629 0.38618573 0.03321980 1 0 0.428656 0 0.861539 0 0 0.399473 0 0.924191 0 0 0.409496 0 0.909718 0 0 0.293785 0.392358 0 0.934452 0
98
+ H H50 1 0.63647106 0.92353802 0.53301422 1 0 0.428576 0 0.862282 0 0 0.399415 0 0.924476 0 0 0.409456 0 0.909981 0 0 0.29379 0.392289 0 0.934752 0
99
+ H H51 1 0.39038049 0.10357027 0.46674060 1 0 0.42818 0 0.862563 0 0 0.399174 0 0.924592 0 0 0.409183 0 0.91016 0 0 0.29404 0.39205 0 0.934861 0
100
+ C C52 1 0.47754227 0.63837142 0.93961263 1 0 0.64979 0 3.964323 0 0 0.599038 0 4.255861 0 0 0.633785 0 4.248971 0 0 0.191203 0.575551 0 4.259543 0
101
+ C C53 1 0.69934910 0.53763540 0.06042801 1 0 0.648495 0 3.965805 0 0 0.59735 0 4.257689 0 0 0.632071 0 4.250837 0 0 0.189888 0.573867 0 4.261349 0
102
+ C C54 1 0.78814794 0.44970014 0.56039041 1 0 0.647929 0 3.967601 0 0 0.59706 0 4.259301 0 0 0.631844 0 4.252447 0 0 0.189992 0.573566 0 4.262945 0
103
+ C C55 1 0.88931177 0.22760896 0.43953511 1 0 0.647208 0 3.966338 0 0 0.596343 0 4.258224 0 0 0.631055 0 4.251369 0 0 0.189576 0.572861 0 4.26187 0
104
+ C C56 1 0.98411018 0.13062557 0.93386585 1 0 0.63483 0 3.986367 0 0 0.584291 0 4.280132 0 0 0.618499 0 4.274238 0 0 0.185083 0.561136 0 4.283139 0
105
+ C C57 1 0.19648854 0.05068787 0.06616468 1 0 0.635876 0 3.981632 0 0 0.585605 0 4.275229 0 0 0.619824 0 4.269299 0 0 0.185627 0.562462 0 4.278263 0
106
+ C C58 1 0.30092873 0.94697557 0.56604514 1 0 0.636228 0 3.981427 0 0 0.586111 0 4.274934 0 0 0.620334 0 4.269012 0 0 0.186197 0.562947 0 4.277964 0
107
+ C C59 1 0.38037772 0.73528669 0.43388485 1 0 0.63613 0 3.983615 0 0 0.58589 0 4.277282 0 0 0.620097 0 4.271389 0 0 0.185494 0.56274 0 4.28029 0
108
+ C C60 1 0.83659280 0.02809489 0.94949229 1 0 -0.158291 0 3.757896 0 0 -0.141518 0 4.030484 0 0 -0.148114 0 4.049965 0 0 -0.02986 -0.137137 0 4.017233 0
109
+ C C61 1 0.07863405 0.88737740 0.05046910 1 0 -0.157845 0 3.756875 0 0 -0.141621 0 4.030114 0 0 -0.148301 0 4.049694 0 0 -0.029932 -0.137244 0 4.016868 0
110
+ C C62 1 0.13765106 0.82911452 0.55040325 1 0 -0.158287 0 3.757557 0 0 -0.1421 0 4.030786 0 0 -0.14878 0 4.050362 0 0 -0.030021 -0.13766 0 4.01746 0
111
+ C C63 1 0.27830247 0.58757562 0.44954412 1 0 -0.158546 0 3.758073 0 0 -0.14232 0 4.031197 0 0 -0.148928 0 4.050719 0 0 -0.029713 -0.13793 0 4.017925 0
112
+ C C64 1 0.73276258 0.07288003 0.98296046 1 0 -0.085108 0 3.732471 0 0 -0.117705 0 4.002703 0 0 -0.116519 0 4.018121 0 0 -0.098924 -0.118264 0 3.992056 0
113
+ C C65 1 0.09028156 0.75009993 0.01708618 1 0 -0.084833 0 3.733451 0 0 -0.117448 0 4.003865 0 0 -0.116218 0 4.019312 0 0 -0.099066 -0.118027 0 3.993207 0
114
+ C C66 1 0.00042253 0.84054975 0.51691953 1 0 -0.083905 0 3.732986 0 0 -0.116679 0 4.003427 0 0 -0.115453 0 4.01885 0 0 -0.098505 -0.117272 0 3.992753 0
115
+ C C67 1 0.32346171 0.48380630 0.48295513 1 0 -0.084303 0 3.731484 0 0 -0.116483 0 4.00172 0 0 -0.115398 0 4.017134 0 0 -0.09846 -0.116992 0 3.991084 0
116
+ C C68 1 0.59681825 0.94203294 0.98446450 1 0 -0.072489 0 3.718431 0 0 -0.104203 0 3.984558 0 0 -0.103155 0 4.000875 0 0 -0.095553 -0.104669 0 3.973305 0
117
+ C C69 1 0.95820247 0.61242931 0.01565430 1 0 -0.073542 0 3.720781 0 0 -0.104982 0 3.986503 0 0 -0.103931 0 4.002752 0 0 -0.095506 -0.105442 0 3.975252 0
118
+ C C70 1 0.86281804 0.70841601 0.51548672 1 0 -0.074009 0 3.721342 0 0 -0.105428 0 3.987434 0 0 -0.104355 0 4.003774 0 0 -0.096017 -0.105894 0 3.976178 0
119
+ C C71 1 0.19290564 0.34749688 0.48440753 1 0 -0.073335 0 3.718411 0 0 -0.105093 0 3.984542 0 0 -0.104084 0 4.000891 0 0 -0.09619 -0.10556 0 3.973278 0
120
+ C C72 1 0.59849107 0.79961209 0.95144991 1 0 -0.1482 0 3.74274 0 0 -0.132307 0 4.013436 0 0 -0.139147 0 4.033517 0 0 -0.028437 -0.127847 0 3.999885 0
121
+ C C73 1 0.84867957 0.64691039 0.04863303 1 0 -0.147723 0 3.742653 0 0 -0.131114 0 4.012333 0 0 -0.137892 0 4.03232 0 0 -0.027736 -0.12667 0 3.998808 0
122
+ C C74 1 0.89734933 0.59905108 0.54856007 1 0 -0.147433 0 3.743759 0 0 -0.131145 0 4.013622 0 0 -0.138102 0 4.033865 0 0 -0.027761 -0.126685 0 4.000068 0
123
+ C C75 1 0.05035676 0.34883034 0.45139999 1 0 -0.14631 0 3.740713 0 0 -0.1306 0 4.011625 0 0 -0.137368 0 4.031597 0 0 -0.028062 -0.126146 0 3.998081 0
124
+ C C76 1 0.08976607 0.62309574 0.85967229 1 0 0.142972 0 3.703373 0 0 0.114596 0 3.948956 0 0 0.120944 0 3.968966 0 0 0.050858 0.110469 0 3.93531 0
125
+ C C77 1 0.76345756 0.22974718 0.14049626 1 0 0.143341 0 3.703793 0 0 0.114825 0 3.949879 0 0 0.12116 0 3.969884 0 0 0.050004 0.110698 0 3.936244 0
126
+ C C78 1 0.48000786 0.51334901 0.64036651 1 0 0.143637 0 3.703215 0 0 0.115306 0 3.948913 0 0 0.121649 0 3.968932 0 0 0.051023 0.111178 0 3.935256 0
127
+ C C79 1 0.87230836 0.83865211 0.35949150 1 0 0.142982 0 3.703502 0 0 0.11421 0 3.949205 0 0 0.12056 0 3.969209 0 0 0.050181 0.1101 0 3.935537 0
128
+ C C80 1 0.03159356 0.71808933 0.82480749 1 0 -0.127006 0 3.717266 0 0 -0.138774 0 3.966469 0 0 -0.145819 0 3.987063 0 0 -0.08575 -0.134149 0 3.952593 0
129
+ C C81 1 0.89332435 0.20658758 0.17539486 1 0 -0.126311 0 3.717782 0 0 -0.138088 0 3.966364 0 0 -0.145128 0 3.986983 0 0 -0.085527 -0.133467 0 3.952493 0
130
+ C C82 1 0.45653865 0.64301213 0.67527514 1 0 -0.126946 0 3.718609 0 0 -0.138853 0 3.96734 0 0 -0.145875 0 3.987921 0 0 -0.085887 -0.134233 0 3.953476 0
131
+ C C83 1 0.96713241 0.78056808 0.32454812 1 0 -0.126969 0 3.717735 0 0 -0.138936 0 3.966983 0 0 -0.145956 0 3.987579 0 0 -0.086272 -0.134334 0 3.953117 0
132
+ C C84 1 0.99804420 0.66871588 0.76249141 1 0 -0.007179 0 3.739797 0 0 -0.024892 0 3.990115 0 0 -0.022253 0 4.009833 0 0 -0.070287 -0.0263 0 3.976423 0
133
+ C C85 1 0.90640416 0.23567305 0.23771430 1 0 -0.007813 0 3.741716 0 0 -0.025492 0 3.992282 0 0 -0.022876 0 4.012028 0 0 -0.070939 -0.026904 0 3.978597 0
134
+ C C86 1 0.48509011 0.65568777 0.73758010 1 0 -0.006958 0 3.741514 0 0 -0.024472 0 3.992064 0 0 -0.021806 0 4.011787 0 0 -0.070345 -0.025922 0 3.978402 0
135
+ C C87 1 0.91777376 0.74741354 0.26222973 1 0 -0.006323 0 3.739705 0 0 -0.024193 0 3.990171 0 0 -0.021524 0 4.00989 0 0 -0.07018 -0.025608 0 3.976495 0
136
+ C C88 1 0.02708979 0.53061537 0.73735576 1 0 -0.14388 0 3.684735 0 0 -0.165415 0 3.938346 0 0 -0.172241 0 3.958773 0 0 -0.081971 -0.160879 0 3.92464 0
137
+ C C89 1 0.79349148 0.28998848 0.26281491 1 0 -0.143285 0 3.686574 0 0 -0.165294 0 3.939822 0 0 -0.172116 0 3.960211 0 0 -0.08259 -0.160738 0 3.926111 0
138
+ C C90 1 0.53924644 0.54263460 0.76267011 1 0 -0.144394 0 3.685097 0 0 -0.166207 0 3.938821 0 0 -0.173039 0 3.959225 0 0 -0.083302 -0.161706 0 3.925119 0
139
+ C C91 1 0.77972217 0.77665799 0.23718366 1 0 -0.145222 0 3.686663 0 0 -0.167284 0 3.940487 0 0 -0.174002 0 3.960927 0 0 -0.083308 -0.16277 0 3.926825 0
140
+ C C92 1 0.09017171 0.44437164 0.77553138 1 0 0.175998 0 3.75909 0 0 0.172163 0 4.002118 0 0 0.178331 0 4.023586 0 0 0.117634 0.168067 0 3.987461 0
141
+ C C93 1 0.66901566 0.31468730 0.22459736 1 0 0.174242 0 3.76443 0 0 0.171705 0 4.005417 0 0 0.177818 0 4.026937 0 0 0.118231 0.167594 0 3.990783 0
142
+ C C94 1 0.56435203 0.41841734 0.72444986 1 0 0.176068 0 3.759706 0 0 0.17263 0 4.00216 0 0 0.178833 0 4.023589 0 0 0.118816 0.168516 0 3.987533 0
143
+ C C95 1 0.69363281 0.83963983 0.27544758 1 0 0.175991 0 3.759604 0 0 0.172191 0 4.002141 0 0 0.178401 0 4.023589 0 0 0.118041 0.168073 0 3.987484 0
144
+ C C96 1 0.12900263 0.29947128 0.75145006 1 0 0.176412 0 3.76602 0 0 0.170053 0 4.011205 0 0 0.176913 0 4.032724 0 0 0.119175 0.165515 0 3.99653 0
145
+ C C97 1 0.54817762 0.37756250 0.24865743 1 0 0.176027 0 3.768822 0 0 0.169767 0 4.013156 0 0 0.176654 0 4.034697 0 0 0.119679 0.165231 0 3.998468 0
146
+ C C98 1 0.62718638 0.29749594 0.74848061 1 0 0.175524 0 3.766442 0 0 0.16946 0 4.011188 0 0 0.176308 0 4.032696 0 0 0.119974 0.164923 0 3.996531 0
147
+ C C99 1 0.54874055 0.87853962 0.25143122 1 0 0.17604 0 3.76632 0 0 0.170754 0 4.010021 0 0 0.177517 0 4.031666 0 0 0.119615 0.166285 0 3.995247 0
148
+ C C100 1 0.09081841 0.23350117 0.68983337 1 0 -0.140813 0 3.670997 0 0 -0.15816 0 3.915056 0 0 -0.165334 0 3.935481 0 0 -0.076657 -0.153482 0 3.901332 0
149
+ C C101 1 0.54369656 0.40078305 0.31026364 1 0 -0.139114 0 3.671671 0 0 -0.157021 0 3.916006 0 0 -0.164203 0 3.936444 0 0 -0.075798 -0.15235 0 3.902292 0
150
+ C C102 1 0.65002238 0.29268182 0.81005886 1 0 -0.138492 0 3.66997 0 0 -0.156039 0 3.914377 0 0 -0.163201 0 3.934786 0 0 -0.07622 -0.151397 0 3.900704 0
151
+ C C103 1 0.48231169 0.83978729 0.18985246 1 0 -0.139134 0 3.673223 0 0 -0.156709 0 3.917278 0 0 -0.163837 0 3.937734 0 0 -0.076111 -0.152073 0 3.903546 0
152
+ C C104 1 0.12771670 0.09601811 0.67011896 1 0 0.009186 0 3.704541 0 0 -0.008533 0 3.949282 0 0 -0.00507 0 3.968403 0 0 -0.063247 -0.010565 0 3.936268 0
153
+ C C105 1 0.42586455 0.45728504 0.32997059 1 0 0.009578 0 3.705079 0 0 -0.008237 0 3.949944 0 0 -0.004765 0 3.969049 0 0 -0.063207 -0.010286 0 3.936933 0
154
+ C C106 1 0.70648876 0.17478753 0.82974320 1 0 0.006924 0 3.707387 0 0 -0.011407 0 3.95242 0 0 -0.007979 0 3.971605 0 0 -0.064705 -0.013419 0 3.939356 0
155
+ C C107 1 0.34475852 0.87658246 0.17018510 1 0 0.007865 0 3.707143 0 0 -0.009649 0 3.951856 0 0 -0.006212 0 3.971008 0 0 -0.063842 -0.01168 0 3.938825 0
156
+ C C108 1 0.20269882 0.02733996 0.71173559 1 0 -0.122655 0 3.729072 0 0 -0.13779 0 3.986392 0 0 -0.144668 0 4.007627 0 0 -0.08398 -0.13339 0 3.97211 0
157
+ C C109 1 0.31570823 0.49080756 0.28836129 1 0 -0.123759 0 3.729199 0 0 -0.139016 0 3.986502 0 0 -0.145879 0 4.0078 0 0 -0.08449 -0.134609 0 3.972199 0
158
+ C C110 1 0.74032915 0.06486913 0.78813755 1 0 -0.121182 0 3.7299 0 0 -0.136289 0 3.986794 0 0 -0.143152 0 4.008064 0 0 -0.083065 -0.131884 0 3.972498 0
159
+ C C111 1 0.27652125 0.95209333 0.21179772 1 0 -0.122011 0 3.730365 0 0 -0.136984 0 3.987373 0 0 -0.143877 0 4.008623 0 0 -0.083467 -0.132563 0 3.973082 0
160
+ C C112 1 0.23700198 0.09971847 0.77220801 1 0 0.135962 0 3.7196 0 0 0.105357 0 3.972499 0 0 0.112272 0 3.991528 0 0 0.050605 0.100932 0 3.959422 0
161
+ C C113 1 0.32771850 0.46482132 0.22789364 1 0 0.136455 0 3.719109 0 0 0.105893 0 3.971931 0 0 0.112834 0 3.990937 0 0 0.050666 0.101473 0 3.958872 0
162
+ C C114 1 0.71475991 0.07723551 0.72769555 1 0 0.134616 0 3.720887 0 0 0.104423 0 3.973677 0 0 0.111293 0 3.99266 0 0 0.050279 0.100041 0 3.960621 0
163
+ C C115 1 0.34937347 0.98697652 0.27223704 1 0 0.135082 0 3.719896 0 0 0.104493 0 3.972874 0 0 0.111427 0 3.991888 0 0 0.050168 0.100051 0 3.959808 0
164
+ S S116 1 0.76556395 0.82660530 0.91883446 1 0 0.161979 0 2.682353 0 0 0.16055 0 3.009737 0 0 0.159939 0 3.019922 0 0 0.105602 0.160623 0 3.003179 0
165
+ S S117 1 0.90786088 0.84671210 0.08114067 1 0 0.161952 0 2.682239 0 0 0.16041 0 3.009758 0 0 0.159799 0 3.019964 0 0 0.105526 0.160489 0 3.003192 0
166
+ S S118 1 0.09703723 0.65845403 0.58116682 1 0 0.161205 0 2.682314 0 0 0.159743 0 3.009941 0 0 0.159192 0 3.02021 0 0 0.105032 0.159809 0 3.003354 0
167
+ S S119 1 0.07685102 0.51605726 0.41886991 1 0 0.161174 0 2.683956 0 0 0.159997 0 3.011815 0 0 0.159358 0 3.021982 0 0 0.105608 0.160078 0 3.005249 0
168
+ N N120 1 0.11860183 0.49037846 0.83593291 1 0 -0.36163 0 3.229823 0 0 -0.293585 0 3.487977 0 0 -0.313328 0 3.507673 0 0 -0.320439 -0.28007 0 3.474338 0
169
+ N N121 1 0.65451835 0.28245357 0.16420665 1 0 -0.362097 0 3.232505 0 0 -0.294297 0 3.490309 0 0 -0.314032 0 3.510029 0 0 -0.320798 -0.28078 0 3.476691 0
170
+ N N122 1 0.53261837 0.40431281 0.66406376 1 0 -0.362526 0 3.231346 0 0 -0.294543 0 3.48957 0 0 -0.314327 0 3.509292 0 0 -0.321242 -0.281014 0 3.475936 0
171
+ N N123 1 0.73969122 0.86781537 0.33583308 1 0 -0.361578 0 3.230155 0 0 -0.293552 0 3.488459 0 0 -0.313302 0 3.508155 0 0 -0.32006 -0.280036 0 3.474829 0
172
+ N N124 1 0.20133958 0.23208013 0.79138944 1 0 -0.35704 0 3.243852 0 0 -0.287176 0 3.505915 0 0 -0.307246 0 3.525067 0 0 -0.323239 -0.273441 0 3.492554 0
173
+ N N125 1 0.44091705 0.41004375 0.20871047 1 0 -0.357197 0 3.244525 0 0 -0.287295 0 3.506477 0 0 -0.307353 0 3.525567 0 0 -0.323603 -0.273565 0 3.493136 0
174
+ N N126 1 0.66008546 0.19054901 0.70853930 1 0 -0.356088 0 3.243465 0 0 -0.28642 0 3.505573 0 0 -0.306475 0 3.524735 0 0 -0.323352 -0.272712 0 3.492233 0
175
+ N N127 1 0.48180155 0.95140775 0.29138144 1 0 -0.356279 0 3.243297 0 0 -0.286694 0 3.505068 0 0 -0.306728 0 3.524228 0 0 -0.323145 -0.273002 0 3.49175 0
176
+ O O128 1 0.40557930 0.20761975 0.93991332 1 0 -0.822212 0 1.849281 0 0 -0.760002 0 2.030673 0 0 -0.782139 0 1.998358 0 0 -0.587729 -0.744319 0 2.053059 0
177
+ O O129 1 0.26815251 0.46596357 0.06018830 1 0 -0.823274 0 1.847631 0 0 -0.760762 0 2.029315 0 0 -0.782958 0 1.997063 0 0 -0.587717 -0.745064 0 2.05168 0
178
+ O O130 1 0.71631744 0.01847433 0.56005200 1 0 -0.823627 0 1.849163 0 0 -0.761168 0 2.030575 0 0 -0.78336 0 1.998308 0 0 -0.587964 -0.74547 0 2.05296 0
179
+ O O131 1 0.45848906 0.15655549 0.43980414 1 0 -0.822172 0 1.849747 0 0 -0.759963 0 2.031124 0 0 -0.782126 0 1.998978 0 0 -0.588053 -0.74427 0 2.053431 0
180
+ O O132 1 0.35885782 0.61283251 0.96701476 1 0 -0.655989 0 1.984367 0 0 -0.587215 0 2.210967 0 0 -0.614983 0 2.200518 0 0 -0.322019 -0.567663 0 2.217296 0
181
+ O O133 1 0.64651994 0.39157884 0.03300532 1 0 -0.655596 0 1.98416 0 0 -0.586911 0 2.210498 0 0 -0.614705 0 2.200212 0 0 -0.321723 -0.567425 0 2.21689 0
182
+ O O134 1 0.64211127 0.39679381 0.53294373 1 0 -0.65512 0 1.985751 0 0 -0.586242 0 2.211667 0 0 -0.614077 0 2.201376 0 0 -0.321815 -0.566736 0 2.218055 0
183
+ O O135 1 0.86390759 0.10893414 0.46693512 1 0 -0.654373 0 1.98374 0 0 -0.585873 0 2.210286 0 0 -0.61366 0 2.200012 0 0 -0.321244 -0.56636 0 2.216622 0
184
+ O O136 1 0.49482221 0.53067702 0.90019697 1 0 -0.637942 0 1.97174 0 0 -0.574432 0 2.212183 0 0 -0.602042 0 2.201704 0 0 -0.331685 -0.554992 0 2.218597 0
185
+ O O137 1 0.63096118 0.59429389 0.09981832 1 0 -0.637375 0 1.973913 0 0 -0.573329 0 2.214127 0 0 -0.601008 0 2.20378 0 0 -0.331272 -0.553802 0 2.220395 0
186
+ O O138 1 0.84481670 0.38138008 0.59980876 1 0 -0.637186 0 1.973102 0 0 -0.573401 0 2.213205 0 0 -0.601014 0 2.202731 0 0 -0.331258 -0.553961 0 2.219618 0
187
+ O O139 1 0.78156633 0.24479021 0.40009732 1 0 -0.637492 0 1.974536 0 0 -0.573333 0 2.214612 0 0 -0.600971 0 2.204176 0 0 -0.330966 -0.553863 0 2.221009 0
188
+ O O140 1 0.04140111 0.27983451 0.95907241 1 0 -0.657647 0 1.968931 0 0 -0.586313 0 2.201373 0 0 -0.615408 0 2.190586 0 0 -0.328508 -0.565916 0 2.208062 0
189
+ O O141 1 0.32070568 0.08300093 0.04107656 1 0 -0.658206 0 1.96946 0 0 -0.586701 0 2.20175 0 0 -0.615852 0 2.190927 0 0 -0.328397 -0.566264 0 2.208458 0
190
+ O O142 1 0.33326948 0.07107093 0.54088316 1 0 -0.657791 0 1.968768 0 0 -0.586693 0 2.201106 0 0 -0.615754 0 2.190206 0 0 -0.328634 -0.566274 0 2.207797 0
191
+ O O143 1 0.52973847 0.79256324 0.45893499 1 0 -0.658455 0 1.970075 0 0 -0.587267 0 2.202895 0 0 -0.616356 0 2.191968 0 0 -0.328898 -0.566871 0 2.209686 0
192
+ O O144 1 0.04555509 0.06876655 0.89375395 1 0 -0.625589 0 1.951911 0 0 -0.564527 0 2.182984 0 0 -0.591439 0 2.174979 0 0 -0.326016 -0.545566 0 2.18777 0
193
+ O O145 1 0.17436574 0.15209531 0.10621313 1 0 -0.625862 0 1.947874 0 0 -0.565168 0 2.178937 0 0 -0.591979 0 2.170826 0 0 -0.32623 -0.546246 0 2.18373 0
194
+ O O146 1 0.40234445 0.92493460 0.60612964 1 0 -0.626583 0 1.947875 0 0 -0.565775 0 2.178779 0 0 -0.592628 0 2.170727 0 0 -0.326819 -0.546853 0 2.18359 0
195
+ O O147 1 0.31810341 0.79680873 0.39391735 1 0 -0.625708 0 1.94818 0 0 -0.56488 0 2.178813 0 0 -0.591638 0 2.170701 0 0 -0.326231 -0.545987 0 2.183592 0
qmof_database/relaxed_structures/qmof-21e5b1b.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH20C14SN4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.77756768
5
+ _cell_length_b 10.04240434
6
+ _cell_length_c 12.45611983
7
+ _cell_angle_alpha 66.88889154
8
+ _cell_angle_beta 87.83006364
9
+ _cell_angle_gamma 80.56552229
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH20C14SN4O7
12
+ _chemical_formula_sum 'Cu2 H40 C28 S2 N8 O14'
13
+ _cell_volume 882.33278500
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 0.69624215 0.34275249 0.84999467 1 0.958683 0.758664 1.746115 0.554 0.943284 0.831545 2.122724 0.66 1.015846 0.893177 2.068999 0.732 0.758292 0.893931 0.785432 2.164162 0.611
45
+ Cu Cu1 1 0.30201444 0.65824899 0.14936043 1 0.960738 -0.759717 1.743501 -0.555 0.944913 -0.832391 2.120013 -0.661 1.017568 -0.893912 2.06613 -0.733 0.757832 0.895461 -0.786351 2.161517 -0.612
46
+ H H2 1 0.47160077 0.34050809 0.99663099 1 0.417495 -4.5e-05 0.889938 -0.001 0.38708 0.000461 0.955418 0.0 0.39852 0.000255 0.939045 0.0 0.289401 0.378899 0.00061 0.967076 0.0
47
+ H H3 1 0.52815702 0.65977764 0.00334267 1 0.417779 3e-05 0.889029 0.001 0.38701 -0.000471 0.955277 0.0 0.398513 -0.000266 0.938842 0.0 0.289527 0.378811 -0.000621 0.96694 0.0
48
+ H H4 1 0.66181541 0.31950411 0.06406192 1 0.42669 8.9e-05 0.885732 0.0 0.39664 0.000615 0.948791 0.001 0.408755 0.00044 0.931474 0.0 0.287916 0.387945 0.000729 0.961194 0.001
49
+ H H5 1 0.33830348 0.68085537 0.93554106 1 0.426611 -8.5e-05 0.885918 0.0 0.396558 -0.000604 0.948994 -0.001 0.408661 -0.000431 0.931682 0.0 0.287707 0.387869 -0.000718 0.9614 -0.001
50
+ H H6 1 0.77995617 0.53100885 0.93089591 1 0.42521 0.000501 0.875023 0.001 0.396869 0.001034 0.934808 0.002 0.408436 0.000801 0.918139 0.001 0.290386 0.388455 0.001181 0.946862 0.002
51
+ H H7 1 0.22047106 0.46900252 0.06919454 1 0.424562 -0.000475 0.875944 0.0 0.3967 -0.001015 0.934943 -0.002 0.408165 -0.000784 0.918404 -0.001 0.290687 0.388347 -0.001164 0.946929 -0.002
52
+ H H8 1 0.91186030 0.51450087 0.82967799 1 0.426843 -6.4e-05 0.881478 -0.001 0.396511 0.000395 0.94476 0.0 0.408542 0.000221 0.92757 0.0 0.287959 0.387981 0.000526 0.956903 0.0
53
+ H H9 1 0.08862112 0.48521446 0.17041887 1 0.426901 9.5e-05 0.881097 0.001 0.396432 -0.000377 0.944647 0.0 0.408426 -0.000205 0.927526 0.0 0.288287 0.387914 -0.000508 0.956764 0.0
54
+ H H10 1 0.05918475 0.26881721 0.72886737 1 0.107686 3.9e-05 0.939705 0.0 0.113536 0.000177 1.009412 0.0 0.11551 0.000129 1.006495 0.0 0.13706 0.111746 0.00022 1.011891 0.001
55
+ H H11 1 0.94003492 0.73153157 0.27108756 1 0.108132 -5.3e-05 0.940258 0.0 0.113972 -0.000185 1.009654 0.0 0.115938 -0.000136 1.006754 0.0 0.136862 0.112165 -0.000229 1.012158 -0.001
56
+ H H12 1 0.61407217 0.15786928 0.58232964 1 0.077933 -4.4e-05 0.987423 0.0 0.085635 -3.3e-05 1.057617 0.0 0.08737 -2.4e-05 1.058551 0.0 0.09175 0.084211 -3.9e-05 1.057232 0.0
57
+ H H13 1 0.38600895 0.84223199 0.41766943 1 0.07757 3.6e-05 0.987467 0.0 0.085452 3.2e-05 1.057534 0.0 0.087192 2.3e-05 1.058464 0.0 0.091614 0.084047 3.9e-05 1.057127 0.0
58
+ H H14 1 0.12327345 0.00316003 0.67979287 1 0.081766 1.4e-05 0.955954 0.0 0.093649 3.2e-05 1.019416 0.0 0.095857 2.2e-05 1.018705 0.0 0.096091 0.091846 4.7e-05 1.020444 0.0
59
+ H H15 1 0.87646870 0.99679693 0.32018025 1 0.082058 -1.1e-05 0.955528 0.0 0.094161 -3.2e-05 1.018674 0.0 0.096354 -2.2e-05 1.017951 0.0 0.096271 0.092342 -4.7e-05 1.01972 0.0
60
+ H H16 1 0.75428472 0.43940662 0.41428062 1 0.136797 0.000478 0.963777 0.001 0.141929 0.000377 1.029328 0.001 0.14518 0.000271 1.026958 0.0 0.125683 0.139427 0.000464 1.031202 0.001
61
+ H H17 1 0.24564664 0.56058209 0.58544173 1 0.136221 -0.000485 0.963898 -0.001 0.141657 -0.000379 1.0291 -0.001 0.144916 -0.000273 1.026736 0.0 0.125511 0.139156 -0.000468 1.030952 -0.001
62
+ H H18 1 0.31173997 0.97122089 0.84556527 1 0.128141 0.000536 0.941929 0.001 0.141824 0.00044 0.993999 0.001 0.144233 0.000324 0.992502 0.0 0.128829 0.13978 0.000548 0.995614 0.001
63
+ H H19 1 0.68748635 0.02940278 0.15342181 1 0.128753 -0.000526 0.941152 -0.001 0.142016 -0.000435 0.993742 -0.001 0.144447 -0.00032 0.992213 0.0 0.128788 0.140009 -0.000542 0.995317 -0.001
64
+ H H20 1 0.54661693 0.78230925 0.79437993 1 0.10762 -0.000254 0.921981 0.0 0.122572 -0.000317 0.980726 0.0 0.123768 -0.000248 0.979575 0.0 0.121352 0.12145 -0.000388 0.981603 0.0
65
+ H H21 1 0.45352226 0.21781069 0.20562935 1 0.107499 0.000251 0.921718 0.0 0.122838 0.000318 0.980113 0.0 0.124053 0.000249 0.978941 0.0 0.121381 0.121683 0.000388 0.981082 0.0
66
+ H H22 1 0.75356528 0.83376602 0.75361338 1 0.093499 -5.5e-05 0.919215 0.0 0.110547 9.3e-05 0.976637 0.0 0.111284 6.7e-05 0.97619 0.0 0.116755 0.110055 0.00017 0.97677 0.0
67
+ H H23 1 0.24647103 0.16665492 0.24646631 1 0.093769 4.6e-05 0.919027 0.0 0.110754 -9.8e-05 0.97661 0.0 0.111422 -7.1e-05 0.976232 0.0 0.116793 0.110295 -0.000178 0.976754 0.0
68
+ H H24 1 0.47524562 0.74148959 0.62657265 1 0.107174 7e-06 0.95546 0.0 0.117313 1.4e-05 1.016309 0.0 0.11981 1.4e-05 1.015473 0.0 0.102441 0.115212 2e-05 1.017509 0.0
69
+ H H25 1 0.52478687 0.25864731 0.37341816 1 0.1073 -8e-06 0.954727 0.0 0.117441 -1.5e-05 1.015544 0.0 0.119943 -1.4e-05 1.014724 0.0 0.102516 0.115331 -2e-05 1.016757 0.0
70
+ H H26 1 0.20761116 0.25529973 0.54595573 1 0.08361 -7.3e-05 0.933102 0.0 0.096218 1.5e-05 0.999448 0.0 0.096678 7e-06 1.000301 0.0 0.11182 0.095608 2.7e-05 0.9993 0.0
71
+ H H27 1 0.79195215 0.74454367 0.45426510 1 0.083409 7e-05 0.93299 0.0 0.095921 -1.6e-05 0.999526 0.0 0.09642 -6e-06 1.000327 0.0 0.111889 0.095318 -2.7e-05 0.999422 0.0
72
+ H H28 1 0.09415469 0.35224239 0.40889264 1 0.110598 6.1e-05 0.92352 0.0 0.124066 2.7e-05 0.982229 0.0 0.12539 1.5e-05 0.981712 0.0 0.119398 0.122841 3.6e-05 0.98291 0.0
73
+ H H29 1 0.90568785 0.64770684 0.59121441 1 0.110297 -6.4e-05 0.924163 0.0 0.124035 -2.8e-05 0.98258 0.0 0.125326 -1.6e-05 0.982093 0.0 0.119352 0.122839 -3.7e-05 0.98325 0.0
74
+ H H30 1 0.55738079 0.49030441 0.59327859 1 0.116263 0.000224 0.96627 0.001 0.126513 0.000356 1.024836 0.001 0.128056 0.000255 1.024582 0.001 0.121639 0.125027 0.000441 1.025663 0.001
75
+ H H31 1 0.44206286 0.51025635 0.40600169 1 0.115767 -0.000224 0.966449 -0.001 0.126491 -0.000355 1.024563 -0.001 0.128035 -0.000254 1.024298 -0.001 0.121754 0.125006 -0.000441 1.025399 -0.001
76
+ H H32 1 0.35171086 0.20934255 0.89923622 1 0.10374 0.000256 1.000021 0.001 0.107784 0.000366 1.067788 0.001 0.110022 0.000265 1.066247 0.001 0.115457 0.105874 0.000484 1.069354 0.001
77
+ H H33 1 0.64645503 0.79209105 0.09907000 1 0.104058 -0.000249 0.997863 -0.001 0.108007 -0.000358 1.065691 -0.001 0.110263 -0.000259 1.064139 -0.001 0.115719 0.106077 -0.000476 1.067293 -0.001
78
+ H H34 1 0.95424949 0.22551760 0.31813817 1 0.106436 -2.6e-05 0.99655 0.0 0.112096 -1.5e-05 1.064271 0.0 0.115376 -1.3e-05 1.061929 0.0 0.099798 0.109523 -1.9e-05 1.066173 0.0
79
+ H H35 1 0.04541396 0.77446085 0.68185164 1 0.105974 2.1e-05 0.996712 0.0 0.111908 1.6e-05 1.064113 0.0 0.115181 1.3e-05 1.061758 0.0 0.099519 0.109342 1.9e-05 1.066 0.0
80
+ H H36 1 0.82533432 0.06169757 0.77366982 1 0.090901 -0.000127 0.954127 0.0 0.098067 5.2e-05 1.02299 0.0 0.1 1.9e-05 1.020308 0.0 0.134312 0.096432 9.6e-05 1.025112 0.0
81
+ H H37 1 0.17434021 0.93834917 0.22705489 1 0.091521 0.00013 0.954557 0.0 0.098615 -4.9e-05 1.023171 0.0 0.100538 -1.6e-05 1.02054 0.0 0.134742 0.096939 -9.1e-05 1.025323 0.0
82
+ H H38 1 0.08623086 0.24950296 0.96301350 1 0.421804 -2.3e-05 0.855021 0.0 0.392156 -4.4e-05 0.927282 0.0 0.402418 -3.5e-05 0.911815 0.0 0.293708 0.384749 -4.7e-05 0.938433 0.0
83
+ H H39 1 0.91098760 0.74863235 0.03805560 1 0.421781 1.2e-05 0.857769 0.0 0.39236 3.1e-05 0.928115 0.0 0.402724 2.3e-05 0.912515 0.0 0.293034 0.384881 3.5e-05 0.939363 0.0
84
+ H H40 1 0.10460420 0.08018132 0.01330170 1 0.399178 8.6e-05 0.871382 0.0 0.381057 1.5e-05 0.932962 0.0 0.389282 2.8e-05 0.921035 0.0 0.295507 0.375273 9e-06 0.941381 0.0
85
+ H H41 1 0.90808932 0.91709176 0.98966393 1 0.402509 -7.1e-05 0.864281 0.0 0.385402 -6e-06 0.924746 0.0 0.393525 -2e-05 0.912933 0.0 0.297422 0.379646 1e-06 0.933151 0.0
86
+ C C42 1 0.04420707 0.13064184 0.49872007 1 0.06593 -0.000894 3.759255 -0.001 0.084973 -0.000285 3.998302 0.0 0.08393 -0.00027 4.023496 0.0 -0.014963 0.085459 -0.000287 3.981091 0.0
87
+ C C43 1 0.95542128 0.86934894 0.50127782 1 0.067362 0.00092 3.758854 0.001 0.085865 0.00029 3.998792 0.0 0.084809 0.000273 4.023989 0.0 -0.014448 0.086366 0.000296 3.981579 0.0
88
+ C C44 1 0.94804213 0.32072522 0.66866993 1 0.156347 -0.001421 3.634494 -0.001 0.097987 0.001175 3.913264 0.001 0.113839 7.6e-05 3.925024 0.0 0.142554 0.088137 0.002065 3.904766 0.002
89
+ C C45 1 0.05120143 0.67958352 0.33124587 1 0.156713 0.001532 3.633948 0.002 0.098716 -0.00113 3.912437 -0.001 0.114564 -3.8e-05 3.924245 0.0 0.143228 0.088878 -0.002019 3.903903 -0.002
90
+ C C46 1 0.55220114 0.94203635 0.61844562 1 0.064456 -0.000416 3.750203 0.0 0.080777 -0.00018 3.992984 0.0 0.079331 -0.000162 4.018247 0.0 -0.014517 0.08165 -7e-05 3.975755 0.0
91
+ C C47 1 0.44786033 0.05807914 0.38156751 1 0.064612 0.000437 3.749905 0.0 0.080884 0.000182 3.993115 0.0 0.079437 0.000163 4.01835 0.0 -0.014325 0.081781 7.3e-05 3.975923 0.0
92
+ C C48 1 0.56299244 0.08800558 0.54703133 1 -0.117627 0.00032 3.771884 0.0 -0.138281 6.8e-05 4.022874 0.0 -0.140771 7.3e-05 4.045985 0.0 -0.097336 -0.136234 -3e-06 4.007241 0.0
93
+ C C49 1 0.43709143 0.91210986 0.45296481 1 -0.117547 -0.000303 3.771242 0.0 -0.138402 -6.9e-05 4.022497 0.0 -0.140902 -7.3e-05 4.045613 0.0 -0.097307 -0.136369 3e-06 4.006838 0.0
94
+ C C50 1 0.06678509 0.00306555 0.60085454 1 -0.111074 0.000765 3.76144 0.001 -0.131807 0.000174 4.014596 0.0 -0.134563 0.000186 4.037542 0.0 -0.093456 -0.129841 0.000213 3.999299 0.0
95
+ C C51 1 0.93287450 0.99690531 0.39913699 1 -0.111873 -0.000782 3.762007 -0.001 -0.132604 -0.000172 4.015351 0.0 -0.135322 -0.000185 4.038286 0.0 -0.093722 -0.130625 -0.000212 4.000048 0.0
96
+ C C52 1 0.78427563 0.41107832 0.50586090 1 -0.058747 0.00487 3.633853 0.005 -0.098048 0.002122 3.894168 0.002 -0.09629 0.001649 3.911095 0.002 0.004705 -0.099139 0.002531 3.882581 0.003
97
+ C C53 1 0.21541535 0.58905399 0.49387099 1 -0.058771 -0.0049 3.632979 -0.005 -0.097891 -0.002134 3.893517 -0.002 -0.096173 -0.00166 3.910516 -0.002 0.004421 -0.09894 -0.00254 3.881858 -0.003
98
+ C C54 1 0.42116724 0.02831587 0.83702290 1 -0.051298 0.006235 3.648389 0.006 -0.09339 0.00265 3.907127 0.003 -0.092165 0.002262 3.925885 0.003 0.005268 -0.094142 0.003124 3.894907 0.003
99
+ C C55 1 0.57797659 0.97227501 0.16226060 1 -0.049792 -0.006224 3.646926 -0.006 -0.091614 -0.00264 3.905616 -0.003 -0.090338 -0.002258 3.924299 -0.003 0.00633 -0.092439 -0.003117 3.893418 -0.003
100
+ C C56 1 0.61281553 0.87544994 0.74519774 1 -0.041533 0.000738 3.630272 0.001 -0.105541 0.000458 3.874753 0.001 -0.100888 0.000371 3.884546 0.001 -0.042986 -0.108345 0.000519 3.867856 0.001
101
+ C C57 1 0.38717037 0.12476991 0.25482461 1 -0.04034 -0.000708 3.629355 -0.001 -0.104843 -0.000456 3.874361 -0.001 -0.100122 -0.000369 3.88408 -0.001 -0.042396 -0.107763 -0.000518 3.867649 -0.001
102
+ C C58 1 0.48779970 0.85447893 0.57063392 1 -0.107364 0.000508 3.732171 0.0 -0.12205 0.000178 3.974443 0.0 -0.124903 0.000141 3.996666 0.0 -0.089067 -0.120111 0.000156 3.959833 0.0
103
+ C C59 1 0.51224554 0.14565085 0.42938428 1 -0.1077 -0.000499 3.732329 0.0 -0.122315 -0.000174 3.974576 0.0 -0.125178 -0.000141 3.9968 0.0 -0.089095 -0.120375 -0.000153 3.959969 0.0
104
+ C C60 1 0.08474547 0.27271038 0.49833888 1 -0.053461 0.001083 3.643942 0.001 -0.119573 0.000825 3.891814 0.001 -0.115393 0.000637 3.902254 0.001 -0.048174 -0.122049 0.000978 3.88464 0.001
105
+ C C61 1 0.91491550 0.72723736 0.50173932 1 -0.052999 -0.001071 3.643952 -0.001 -0.118925 -0.000818 3.89263 -0.001 -0.114731 -0.000633 3.903073 -0.001 -0.048294 -0.121499 -0.000975 3.885541 -0.001
106
+ C C62 1 0.68981757 0.43635205 0.59346274 1 -0.013923 -0.000968 3.732493 -0.001 -0.043177 0.000903 4.0022 0.001 -0.039443 0.000116 4.021478 0.0 -0.002799 -0.045517 0.001445 3.989754 0.001
107
+ C C63 1 0.30962730 0.56408081 0.40606296 1 -0.014229 0.000948 3.731746 0.001 -0.044133 -0.000921 4.001486 -0.001 -0.040411 -0.000132 4.020775 0.0 -0.003338 -0.046468 -0.001467 3.989028 -0.001
108
+ C C64 1 0.44345009 0.14371229 0.86506374 1 0.00997 -0.001751 3.737217 -0.002 -0.020155 0.000344 4.009167 0.0 -0.017605 -0.000436 4.03119 -0.001 -0.004415 -0.021977 0.00092 3.994825 0.001
109
+ C C65 1 0.55513622 0.85728923 0.13385260 1 0.011007 0.001794 3.73449 0.002 -0.019256 -0.000335 4.006998 0.0 -0.016711 0.000437 4.028993 0.001 -0.004518 -0.021084 -0.000908 3.99269 -0.001
110
+ C C66 1 0.97670784 0.12655871 0.39778034 1 -0.113118 0.001254 3.739675 0.001 -0.132987 0.000332 3.989637 0.0 -0.135965 0.000283 4.011377 0.0 -0.094018 -0.130978 0.000371 3.975013 0.0
111
+ C C67 1 0.02286953 0.87343916 0.60222631 1 -0.113552 -0.001207 3.739452 -0.001 -0.133485 -0.000329 3.989621 0.0 -0.136473 -0.00028 4.011408 0.0 -0.09409 -0.131474 -0.000364 3.974995 0.0
112
+ C C68 1 0.69290207 0.06950471 0.80391377 1 0.130207 -0.001789 3.682073 -0.002 0.077468 0.000563 3.952803 0.001 0.092408 -0.000554 3.965984 -0.001 0.134919 0.068141 0.001269 3.943438 0.001
113
+ C C69 1 0.30639009 0.93094646 0.19612189 1 0.127603 0.001794 3.686497 0.002 0.075582 -0.000576 3.956218 -0.001 0.090427 0.00053 3.969393 0.001 0.134144 0.066344 -0.001271 3.946872 -0.001
114
+ S S70 1 0.25109954 0.52026256 0.83460150 1 1.549412 -9e-06 5.849709 0.0 1.432297 -0.000134 6.387332 0.0 1.486908 -0.00012 6.352367 0.0 0.555965 1.394062 -0.000159 6.410177 0.0
115
+ S S71 1 0.74918563 0.47995962 0.16521719 1 1.550353 -6e-06 5.847958 0.0 1.432864 0.000144 6.385814 0.0 1.487498 0.000113 6.350887 0.0 0.556003 1.394621 0.000156 6.408619 0.0
116
+ N N72 1 0.58027756 0.98173091 0.79959388 1 -0.045633 0.000812 3.576729 0.001 0.046679 0.001116 3.792501 0.001 0.032733 0.000648 3.81781 0.001 -0.240483 0.055602 0.001429 3.775459 0.002
117
+ N N73 1 0.41930911 0.01855419 0.20035664 1 -0.046661 -0.000795 3.579176 -0.001 0.045757 -0.001094 3.794865 -0.001 0.031833 -0.000626 3.820163 -0.001 -0.240551 0.05471 -0.001406 3.777823 -0.002
118
+ N N74 1 0.79360682 0.37999226 0.69394233 1 -0.352997 0.080268 3.335413 0.102 -0.315305 0.054558 3.654765 0.072 -0.345409 0.044865 3.674254 0.062 -0.379341 -0.295787 0.060391 3.641916 0.078
119
+ N N75 1 0.20557236 0.62055329 0.30571526 1 -0.352183 -0.080392 3.333692 -0.102 -0.314068 -0.054518 3.652338 -0.073 -0.344208 -0.044803 3.671903 -0.062 -0.379302 -0.29451 -0.060377 3.639399 -0.078
120
+ N N76 1 0.61294850 0.16847411 0.84368989 1 -0.355869 0.084197 3.353109 0.107 -0.320702 0.057802 3.670015 0.077 -0.35132 0.047579 3.692219 0.067 -0.373718 -0.300858 0.063667 3.655315 0.082
121
+ N N77 1 0.38576144 0.83239236 0.15569145 1 -0.356915 -0.083593 3.352684 -0.106 -0.321387 -0.057392 3.668832 -0.077 -0.351949 -0.047243 3.690966 -0.066 -0.373743 -0.301548 -0.063221 3.65413 -0.082
122
+ N N78 1 0.94674421 0.33797589 0.55515364 1 -0.051521 0.00266 3.562371 0.003 0.040161 0.002146 3.781042 0.003 0.025483 0.001505 3.807187 0.002 -0.238374 0.049915 0.002639 3.762288 0.003
123
+ N N79 1 0.05278749 0.66206135 0.44481135 1 -0.051997 -0.002625 3.562125 -0.003 0.038614 -0.002123 3.782074 -0.003 0.023859 -0.001484 3.808273 -0.002 -0.239017 0.048427 -0.002609 3.763298 -0.003
124
+ O O80 1 0.59756885 0.29397697 0.00670729 1 -0.820046 0.068526 1.991541 0.091 -0.790143 0.046765 2.222899 0.066 -0.822622 0.036947 2.189604 0.054 -0.590336 -0.766871 0.053501 2.246126 0.073
125
+ O O81 1 0.40222131 0.70632711 0.99303279 1 -0.820869 -0.067796 1.991832 -0.09 -0.790661 -0.046342 2.223994 -0.065 -0.823035 -0.036619 2.190384 -0.054 -0.590254 -0.76742 -0.05303 2.247295 -0.072
126
+ O O82 1 0.78771362 0.51292542 0.85745899 1 -0.816188 0.06197 1.948053 0.082 -0.783259 0.043794 2.163786 0.062 -0.814045 0.034776 2.128745 0.051 -0.589684 -0.761488 0.04993 2.188173 0.068
127
+ O O83 1 0.21286507 0.48661793 0.14283033 1 -0.814168 -0.062827 1.948024 -0.083 -0.781997 -0.044125 2.163449 -0.062 -0.812921 -0.03497 2.128824 -0.051 -0.589879 -0.760115 -0.050353 2.187513 -0.068
128
+ O O84 1 0.22780791 0.66677502 0.84181343 1 -0.72189 -0.002386 1.940022 -0.003 -0.665252 -0.00098 2.174965 -0.002 -0.686017 -0.00045 2.156321 -0.001 -0.366529 -0.650131 -0.001684 2.187457 -0.003
129
+ O O85 1 0.77247960 0.33371561 0.15746771 1 -0.722203 0.002496 1.939707 0.004 -0.66528 0.001006 2.174281 0.002 -0.686077 0.000465 2.155617 0.001 -0.366797 -0.650114 0.001743 2.186763 0.003
130
+ O O86 1 0.41112877 0.49482771 0.77290313 1 -0.744652 -0.001027 1.95519 0.0 -0.706636 -0.001095 2.230239 -0.001 -0.727937 -0.001133 2.209839 -0.001 -0.370349 -0.690669 -0.000925 2.243949 0.0
131
+ O O87 1 0.58910038 0.50524608 0.22683643 1 -0.745268 0.001057 1.953665 0.0 -0.707136 0.001111 2.227926 0.001 -0.728356 0.001147 2.207487 0.001 -0.370258 -0.691208 0.000963 2.241609 0.0
132
+ O O88 1 0.26128166 0.40339064 0.95898408 1 -0.776278 -0.001455 1.936839 -0.002 -0.701012 -0.000735 2.157242 -0.001 -0.723968 -0.000443 2.138401 -0.001 -0.366277 -0.684213 -0.001101 2.169737 -0.001
133
+ O O89 1 0.73921824 0.59727113 0.04089589 1 -0.777391 0.001504 1.934653 0.002 -0.701494 0.000744 2.154579 0.001 -0.724659 0.000455 2.135873 0.001 -0.366178 -0.684616 0.001132 2.167031 0.001
134
+ O O90 1 0.09698296 0.50894762 0.77317338 1 -0.735545 0.000792 1.980509 0.001 -0.676771 0.000392 2.226245 0.001 -0.69972 0.000144 2.210386 0.0 -0.359068 -0.659685 0.000743 2.23647 0.001
135
+ O O91 1 0.90333195 0.49074321 0.22688991 1 -0.734668 -0.000688 1.980532 -0.001 -0.675487 -0.000345 2.226003 -0.001 -0.698414 -0.000129 2.210142 0.0 -0.358164 -0.658374 -0.000662 2.236153 -0.001
136
+ O O92 1 0.03794749 0.16883210 0.95585616 1 -0.817693 -0.000865 1.747998 0.0 -0.784516 -0.00097 1.912237 0.0 -0.798658 -0.000924 1.881148 0.0 -0.595342 -0.774271 -0.000943 1.934363 0.0
137
+ O O93 1 0.96522580 0.82474345 0.04834554 1 -0.819665 0.000947 1.755675 0.0 -0.787031 0.001039 1.91952 0.0 -0.801338 0.001 1.88845 0.0 -0.593389 -0.776586 0.001005 1.941644 0.0
qmof_database/relaxed_structures/qmof-27e2c83.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H11C24N2(ClO4)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.84548446
5
+ _cell_length_b 10.97273291
6
+ _cell_length_c 14.00027235
7
+ _cell_angle_alpha 95.85027238
8
+ _cell_angle_beta 99.28777758
9
+ _cell_angle_gamma 94.16959782
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H11C24N2(ClO4)3
12
+ _chemical_formula_sum 'Zn2 H11 C24 N2 Cl3 O12'
13
+ _cell_volume 1478.73699587
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 0.36059095 0.48013463 0.49347314 1 1.291447 0 0.681263 0.828901 0 2.400675 0
35
+ Zn Zn1 1 0.65427405 0.50801034 0.51084674 1 1.298991 0 0.675534 0.846786 0 2.336233 0
36
+ H H2 1 0.36428637 0.43821169 0.96773058 1 0.135055 0 0.122847 0.124876 0 0.956336 0
37
+ H H3 1 0.72384421 0.79597103 0.45818835 1 0.65637 0 0.301317 0.360436 0 0.964015 0
38
+ H H4 1 0.14628672 0.09549303 0.44550986 1 0.57879 0 0.314081 0.348713 0 0.905224 0
39
+ H H5 1 0.17566667 0.45564252 0.64060797 1 0.20503 0 0.13604 0.134246 0 0.989895 0
40
+ H H6 1 0.09527457 0.59535500 0.29237655 1 0.122974 0 0.114237 0.158826 0 0.965538 0
41
+ H H7 1 0.05955607 0.43117627 0.26450955 1 0.11334 0 0.123173 0.170682 0 0.934993 0
42
+ H H8 1 0.65702816 0.57209611 0.03235584 1 0.135594 0 0.120555 0.124522 0 0.965006 0
43
+ H H9 1 0.25322080 0.86703282 0.61402061 1 0.090051 0 0.103759 0.09642 0 0.960577 0
44
+ H H10 1 0.28079896 0.09705007 0.63925743 1 0.078476 0 0.111882 0.071893 0 0.93623 0
45
+ H H11 1 0.70703734 0.42577173 0.28945303 1 0.648903 0 0.294223 0.356914 0 0.972036 0
46
+ H H12 1 0.81385349 0.06229949 0.46140829 1 0.627591 0 0.329713 0.369979 0 0.894973 0
47
+ C C13 1 0.51627707 0.26485436 0.50904212 1 1.562227 0 0.218864 0.625439 0 4.147339 0
48
+ C C14 1 0.26650257 0.06075623 0.56170206 1 0.505275 0 0.007864 0.160573 0 3.892061 0
49
+ C C15 1 0.92034682 0.51257814 0.42573000 1 0.537634 0 0.131086 0.08053 0 3.84476 0
50
+ C C16 1 0.46717317 0.46268508 0.30788043 1 1.646843 0 0.226405 0.666302 0 4.228445 0
51
+ C C17 1 0.96219735 0.48210515 0.58350052 1 0.63262 0 0.162072 0.24043 0 4.000142 0
52
+ C C18 1 0.10203413 0.47110859 0.57706056 1 0.532914 0 0.072188 0.007773 0 3.815124 0
53
+ C C19 1 0.05764872 0.49999257 0.41814248 1 0.588416 0 0.14476 0.219957 0 3.897727 0
54
+ C C20 1 0.04063407 0.51275568 0.31090296 1 -0.041669 0 -0.140957 -0.33218 0 3.791024 0
55
+ C C21 1 0.88181062 0.52248163 0.31577405 1 0.78923 0 0.123045 0.355737 0 3.896849 0
56
+ C C22 1 0.50801034 0.72793110 0.49271998 1 1.559303 0 0.218394 0.618892 0 4.135745 0
57
+ C C23 1 0.52747855 0.53430587 0.68947232 1 1.702573 0 0.21715 0.66826 0 4.239881 0
58
+ C C24 1 0.45790219 0.46215505 0.20414396 1 0.078228 0 -0.039303 -0.202071 0 3.940182 0
59
+ C C25 1 0.54649365 0.54252813 0.79440594 1 0.198622 0 -0.041706 -0.183003 0 3.940905 0
60
+ C C26 1 0.56380155 0.53241365 0.98231936 1 0.046284 0 -0.056391 -0.039497 0 4.034474 0
61
+ C C27 1 0.45719232 0.47735298 0.01838925 1 0.119432 0 -0.057376 -0.049953 0 4.043127 0
62
+ C C28 1 0.45887608 0.46929377 0.11779164 1 -0.363336 0 -0.01911 0.025065 0 4.128654 0
63
+ C C29 1 0.55672789 0.53945704 0.88219005 1 -0.525511 0 -0.033149 -0.009293 0 4.155911 0
64
+ C C30 1 0.40259626 0.05520746 0.52255082 1 -0.01846 0 -0.027116 -0.051906 0 3.956954 0
65
+ C C31 1 0.51875524 0.12948271 0.50812096 1 0.002056 0 -0.019681 -0.143587 0 3.946287 0
66
+ C C32 1 0.63247321 0.06665171 0.48859996 1 0.607325 0 0.090158 0.20858 0 4.005111 0
67
+ C C33 1 0.62664228 0.93532120 0.48240054 1 0.513556 0 0.085041 0.196242 0 4.040307 0
68
+ C C34 1 0.50962583 0.86269941 0.49723450 1 0.015751 0 -0.033623 -0.184829 0 3.999984 0
69
+ C C35 1 0.39811892 0.92825497 0.51738728 1 0.005076 0 -0.025772 0.01243 0 4.008633 0
70
+ C C36 1 0.25976658 0.91323455 0.54885308 1 0.130315 0 -0.049248 -0.013373 0 3.80443 0
71
+ N N37 1 0.86724733 0.50466792 0.50698616 1 -1.203095 0 -0.280278 -0.21282 0 3.407441 0
72
+ N N38 1 0.15145732 0.48012691 0.49335106 1 -1.226145 0 -0.282561 -0.157884 0 3.455574 0
73
+ Cl Cl39 1 0.82834005 0.67515406 0.29254531 1 -0.255797 0 -0.067201 -0.176083 0 1.296099 0
74
+ Cl Cl40 1 0.11847756 0.84189734 0.45748261 1 -0.27242 0 -0.082604 -0.170947 0 1.438509 0
75
+ Cl Cl41 1 0.91158904 0.46580189 0.69229410 1 -0.098711 0 0.072557 0.006972 0 1.515928 0
76
+ O O42 1 0.39821599 0.30225764 0.48143059 1 -1.153859 0 -0.313676 -0.536492 0 2.330474 0
77
+ O O43 1 0.75070962 0.12584783 0.47215142 1 -1.110184 0 -0.341226 -0.405951 0 2.277106 0
78
+ O O44 1 0.74217558 0.88797518 0.46050757 1 -1.166311 0 -0.35193 -0.457993 0 2.36656 0
79
+ O O45 1 0.15546731 0.11881651 0.51547629 1 -1.102203 0 -0.40867 -0.488239 0 2.238615 0
80
+ O O46 1 0.62933734 0.33265595 0.53651146 1 -1.150745 0 -0.31741 -0.545257 0 2.370628 0
81
+ O O47 1 0.35978447 0.48179690 0.34416724 1 -1.134017 0 -0.295145 -0.510991 0 2.253841 0
82
+ O O48 1 0.58583093 0.44500137 0.35577121 1 -1.158102 0 -0.29705 -0.551046 0 2.298743 0
83
+ O O49 1 0.40083588 0.66770361 0.50811103 1 -1.160697 0 -0.30265 -0.521713 0 2.342964 0
84
+ O O50 1 0.61848662 0.67919810 0.47355974 1 -1.164815 0 -0.314541 -0.560582 0 2.367983 0
85
+ O O51 1 0.40862847 0.48880081 0.64437973 1 -1.151386 0 -0.310001 -0.54427 0 2.271932 0
86
+ O O52 1 0.62969300 0.57102110 0.65114434 1 -1.153087 0 -0.31965 -0.55941 0 2.30764 0
87
+ O O53 1 0.79600450 0.42942215 0.26171317 1 -1.145746 0 -0.370185 -0.477006 0 2.25149 0
qmof_database/relaxed_structures/qmof-28c2c0e.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H6RuC19N2O5F8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.56763207
5
+ _cell_length_b 10.74820832
6
+ _cell_length_c 15.26456950
7
+ _cell_angle_alpha 89.85227384
8
+ _cell_angle_beta 67.55118058
9
+ _cell_angle_gamma 91.06720692
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H6RuC19N2O5F8
12
+ _chemical_formula_sum 'H12 Ru2 C38 N4 O10 F16'
13
+ _cell_volume 1602.04581168
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
+ H H0 1 0.57700251 0.93603586 0.33063275 1 0.101071 1.5e-05 0.111714 0.137478 1.7e-05 1.01807 0.0
35
+ H H1 1 0.42301442 0.06391561 0.66936370 1 0.100842 -1.5e-05 0.111836 0.137633 -1.7e-05 1.018078 0.0
36
+ H H2 1 0.66536909 0.70958684 0.81331377 1 0.188324 5.6e-05 0.130013 0.182856 -2.6e-05 0.972504 0.0
37
+ H H3 1 0.33465330 0.29043166 0.18667857 1 0.188432 -5.6e-05 0.130036 0.182882 2.6e-05 0.972535 0.0
38
+ H H4 1 0.73564759 0.22251043 0.09546172 1 0.163355 7e-06 0.127726 0.179165 -3e-06 0.974391 0.0
39
+ H H5 1 0.26433300 0.77751570 0.90453760 1 0.163175 -7e-06 0.127717 0.179074 3e-06 0.974657 0.0
40
+ H H6 1 0.20613057 0.31400773 0.65885292 1 0.087656 5e-06 0.11622 0.126489 4e-06 0.958867 0.0
41
+ H H7 1 0.79386824 0.68589397 0.34118662 1 0.08963 -5e-06 0.116128 0.126353 -4e-06 0.958747 0.0
42
+ H H8 1 0.35754269 0.26763199 0.67600200 1 0.079398 2e-06 0.100757 0.106736 -1e-06 0.99946 0.0
43
+ H H9 1 0.64246564 0.73226225 0.32402674 1 0.079165 -2e-06 0.10083 0.106699 1e-06 0.999435 0.0
44
+ H H10 1 0.21459955 0.16036919 0.70244302 1 0.078852 -1e-06 0.098503 0.101682 -3e-06 1.007435 0.0
45
+ H H11 1 0.78542098 0.83952106 0.29755916 1 0.078489 1e-06 0.098438 0.101621 4e-06 1.007843 0.0
46
+ Ru Ru12 1 0.49071548 0.03198607 0.07487636 1 1.291269 -0.003472 0.790711 0.826082 -0.005285 4.028299 -0.003
47
+ Ru Ru13 1 0.50928771 0.96803386 0.92511482 1 1.289024 0.003473 0.790751 0.826154 0.005286 4.028594 0.003
48
+ C C14 1 0.57520701 0.22844446 0.93215961 1 1.558394 -0.00055 0.220051 0.577561 -0.000643 4.123045 -0.001
49
+ C C15 1 0.42479295 0.77156898 0.06783573 1 1.558854 0.000548 0.219986 0.57755 0.000641 4.123312 0.001
50
+ C C16 1 0.24644813 0.06799949 0.03390593 1 1.52834 -0.000159 0.218432 0.573627 -0.000221 4.128626 0.0
51
+ C C17 1 0.75354396 0.93204815 0.96608636 1 1.529539 0.000158 0.218538 0.573721 0.000221 4.128433 0.0
52
+ C C18 1 0.43642890 0.10798634 0.29229665 1 1.538738 0.001613 0.313362 0.43761 0.001833 4.242585 0.001
53
+ C C19 1 0.56360031 0.89198398 0.70769851 1 1.537714 -0.001617 0.313074 0.43732 -0.001837 4.242113 -0.001
54
+ C C20 1 0.60307215 0.35947810 0.89786321 1 0.050826 -6.2e-05 -0.02857 -0.216748 -8.4e-05 4.009974 0.0
55
+ C C21 1 0.39692356 0.64053627 0.10213709 1 0.05015 6.2e-05 -0.028493 -0.216683 8.4e-05 4.009935 0.0
56
+ C C22 1 0.10605098 0.10965003 0.05093607 1 0.113788 0.000159 -0.030621 -0.223579 0.000138 4.041671 0.0
57
+ C C23 1 0.89394915 0.89037357 0.94905583 1 0.11457 -0.000159 -0.03063 -0.223817 -0.000138 4.041835 0.0
58
+ C C24 1 0.66603420 0.44573343 0.93829962 1 0.582715 3.5e-05 0.094373 0.157139 4.8e-05 4.078655 0.0
59
+ C C25 1 0.33395149 0.55428813 0.06169850 1 0.582727 -3.5e-05 0.094398 0.157111 -4.8e-05 4.078666 0.0
60
+ C C26 1 0.56269252 0.40434108 0.82595017 1 0.52406 5.8e-05 0.100541 0.169021 7.5e-05 4.043817 0.0
61
+ C C27 1 0.43728595 0.59568039 0.17405104 1 0.525031 -5.8e-05 0.100556 0.168967 -7.5e-05 4.044128 0.0
62
+ C C28 1 0.00109755 0.10308902 0.14155910 1 0.594693 -7e-06 0.098708 0.1663 -1.1e-05 4.057903 0.0
63
+ C C29 1 0.99891390 0.89692355 0.85842749 1 0.59374 7e-06 0.09847 0.166133 1.1e-05 4.057629 0.0
64
+ C C30 1 0.07344254 0.15899565 0.97703389 1 0.552103 6e-06 0.094826 0.158547 2.1e-05 4.071058 0.0
65
+ C C31 1 0.92654513 0.84103623 0.02296623 1 0.551321 -7e-06 0.094878 0.158749 -2.2e-05 4.070853 0.0
66
+ C C32 1 0.45484301 0.06347409 0.43626505 1 0.551484 0.000205 0.125157 0.201751 0.000251 4.068018 0.0
67
+ C C33 1 0.54517724 0.93650061 0.56372638 1 0.551843 -0.000202 0.125163 0.202155 -0.000249 4.067659 0.0
68
+ C C34 1 0.69033186 0.56858532 0.90636796 1 0.608929 -9.6e-05 0.086075 0.178464 -0.000121 4.11089 0.0
69
+ C C35 1 0.30967287 0.43144234 0.09363585 1 0.609247 9.6e-05 0.086144 0.178604 0.000121 4.110619 0.0
70
+ C C36 1 0.58515235 0.52869520 0.79640831 1 0.580597 -5.7e-05 0.092941 0.18743 -5.2e-05 4.102209 0.0
71
+ C C37 1 0.41483886 0.47132582 0.20360352 1 0.5805 5.7e-05 0.092983 0.187619 5.2e-05 4.101858 0.0
72
+ C C38 1 0.87022057 0.14456758 0.15683778 1 0.481658 0.000131 0.091587 0.186877 0.000136 4.100243 0.0
73
+ C C39 1 0.12979167 0.85544699 0.84315449 1 0.482312 -0.00013 0.091492 0.186782 -0.000136 4.100191 0.0
74
+ C C40 1 0.94191464 0.19940364 0.99353960 1 0.534801 0.000191 0.085597 0.179267 0.000195 4.107325 0.0
75
+ C C41 1 0.05808977 0.80064604 0.00644896 1 0.535381 -0.000191 0.085396 0.178758 -0.000195 4.107364 0.0
76
+ C C42 1 0.54449014 0.96205110 0.40476102 1 0.030876 8.5e-05 -0.117961 -0.326366 9.3e-05 4.004546 0.0
77
+ C C43 1 0.45552515 0.03791184 0.59525208 1 0.030858 -8.5e-05 -0.11799 -0.326519 -9.3e-05 4.003883 0.0
78
+ C C44 1 0.41010480 0.10095763 0.53429872 1 0.508129 -8e-06 0.099017 0.203869 -5e-06 4.031641 0.0
79
+ C C45 1 0.58990147 0.89900786 0.46571200 1 0.507096 1e-05 0.099025 0.203733 7e-06 4.032388 0.0
80
+ C C46 1 0.65023800 0.61220624 0.83551036 1 -0.017719 -7.1e-05 -0.088753 -0.256006 -0.000139 3.969058 0.0
81
+ C C47 1 0.34976902 0.38780829 0.16448583 1 -0.017396 7.1e-05 -0.088873 -0.256159 0.000139 3.96892 0.0
82
+ C C48 1 0.83895588 0.19332021 0.08338734 1 0.081565 0.000102 -0.091299 -0.258439 0.000191 3.987706 0.0
83
+ C C49 1 0.16104523 0.80669691 0.91660504 1 0.081838 -0.000102 -0.091253 -0.25813 -0.000191 3.987658 0.0
84
+ C C50 1 0.27339173 0.23635204 0.65515084 1 0.348064 3e-06 -0.129955 -0.175832 1e-06 3.88611 0.0
85
+ C C51 1 0.72660893 0.76356512 0.34486905 1 0.346575 -3e-06 -0.130057 -0.175748 -1e-06 3.886812 0.0
86
+ N N52 1 0.45692622 0.09903056 0.21009612 1 -1.199726 0.001202 -0.406889 -0.494282 0.000962 3.2131 0.0
87
+ N N53 1 0.54308970 0.90095817 0.78990341 1 -1.19956 -0.001204 -0.406737 -0.494033 -0.000966 3.212836 0.0
88
+ N N54 1 0.40798647 0.12781429 0.37944613 1 -1.262981 0.002222 -0.287252 -0.309049 0.002104 3.455892 0.002
89
+ N N55 1 0.59202366 0.87214900 0.62054400 1 -1.262507 -0.002226 -0.287167 -0.309188 -0.002108 3.455367 -0.002
90
+ O O56 1 0.55395168 0.20704360 0.01932804 1 -1.077877 0.005097 -0.293605 -0.469028 0.005122 2.478875 0.004
91
+ O O57 1 0.44605726 0.79297848 0.98067152 1 -1.07797 -0.005095 -0.293589 -0.469082 -0.005116 2.479218 -0.004
92
+ O O58 1 0.29235490 0.08213090 0.09939607 1 -1.058768 0.002925 -0.28725 -0.453541 0.002876 2.441469 0.002
93
+ O O59 1 0.70763424 0.91789426 0.90059197 1 -1.058581 -0.002929 -0.287248 -0.453502 -0.002881 2.441172 -0.002
94
+ O O60 1 0.42831725 0.85532901 0.12611816 1 -1.061634 -0.004251 -0.287639 -0.439814 -0.004111 2.409131 -0.004
95
+ O O61 1 0.57168969 0.14468090 0.87387941 1 -1.060973 0.004256 -0.287595 -0.439783 0.004114 2.409429 0.004
96
+ O O62 1 0.68562383 0.98014938 0.04687499 1 -1.061422 -0.002676 -0.291511 -0.451696 -0.002773 2.483355 -0.002
97
+ O O63 1 0.31437446 0.01989180 0.95311388 1 -1.059817 0.002682 -0.291446 -0.451705 0.002779 2.482771 0.002
98
+ O O64 1 0.32446847 0.19763970 0.55817454 1 -1.053552 5.4e-05 -0.168248 -0.123525 5.9e-05 2.579361 0.0
99
+ O O65 1 0.67553002 0.80231054 0.44182649 1 -1.054264 -5.3e-05 -0.168034 -0.123328 -5.9e-05 2.579758 0.0
100
+ F F66 1 0.70529382 0.41293254 0.00941787 1 -0.619068 -0.000151 -0.081149 -0.101655 -0.000166 1.438049 0.0
101
+ F F67 1 0.29469052 0.58707703 0.99058727 1 -0.619236 0.000151 -0.081116 -0.10152 0.000166 1.438275 0.0
102
+ F F68 1 0.49597007 0.32955568 0.78622048 1 -0.623099 0.000269 -0.080775 -0.099233 0.000261 1.399571 0.0
103
+ F F69 1 0.50396285 0.67046623 0.21380446 1 -0.623938 -0.00027 -0.080684 -0.09913 -0.000261 1.399669 0.0
104
+ F F70 1 0.02337127 0.05287700 0.21528559 1 -0.609801 -0.000202 -0.083508 -0.094642 -0.000217 1.370537 0.0
105
+ F F71 1 0.97661477 0.94712668 0.78470216 1 -0.609855 0.000202 -0.083362 -0.094544 0.000217 1.370243 0.0
106
+ F F72 1 0.16931939 0.17128787 0.88828929 1 -0.617797 0.000334 -0.080407 -0.098349 0.000315 1.406495 0.0
107
+ F F73 1 0.83067652 0.82877022 0.11170979 1 -0.617761 -0.000334 -0.080264 -0.098193 -0.000315 1.406485 0.0
108
+ F F74 1 0.75232491 0.64644668 0.94822014 1 -0.638844 -0.000102 -0.091179 -0.111655 -9.2e-05 1.395358 0.0
109
+ F F75 1 0.24769064 0.35357249 0.05176602 1 -0.638469 0.000102 -0.091283 -0.11188 9.2e-05 1.394955 0.0
110
+ F F76 1 0.54023812 0.56772583 0.72932174 1 -0.614975 -2e-06 -0.089038 -0.109649 4e-06 1.339964 0.0
111
+ F F77 1 0.45973658 0.43229965 0.27069805 1 -0.615017 2e-06 -0.089073 -0.109722 -4e-06 1.340022 0.0
112
+ F F78 1 0.77203498 0.13444731 0.24506277 1 -0.625095 1e-06 -0.085721 -0.109439 -9e-06 1.371772 0.0
113
+ F F79 1 0.22796918 0.86554097 0.75492657 1 -0.625359 -0.0 -0.085688 -0.109408 9e-06 1.371814 0.0
114
+ F F80 1 0.91554822 0.24261881 0.91879738 1 -0.617476 2.6e-05 -0.095144 -0.115534 1e-05 1.355212 0.0
115
+ F F81 1 0.08444684 0.75741774 0.08119561 1 -0.617208 -2.6e-05 -0.095095 -0.115433 -1e-05 1.355261 0.0
qmof_database/relaxed_structures/qmof-2ad6ccc.cif ADDED
@@ -0,0 +1,287 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ni3H42C60(N3O8)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.23214429
5
+ _cell_length_b 16.51143890
6
+ _cell_length_c 20.18357463
7
+ _cell_angle_alpha 65.89106310
8
+ _cell_angle_beta 87.50487569
9
+ _cell_angle_gamma 83.87045598
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ni3H42C60(N3O8)2
12
+ _chemical_formula_sum 'Ni6 H84 C120 N12 O32'
13
+ _cell_volume 3397.17003347
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Ni Ni0 1 0.08470730 0.22021897 0.95008729 1 1.14766 1.540633 0.642629 0.738899 1.769827 2.508007 1.525
35
+ Ni Ni1 1 0.41517787 0.82971843 0.95005817 1 1.14983 1.54072 0.642563 0.739167 1.7678 2.50663 1.525
36
+ Ni Ni2 1 0.91529037 0.77978191 0.04990957 1 1.147756 1.540634 0.642622 0.738999 1.769833 2.50776 1.525
37
+ Ni Ni3 1 0.58482776 0.17028749 0.04994158 1 1.149941 1.540713 0.64258 0.739109 1.767774 2.506675 1.525
38
+ Ni Ni4 1 0.24996870 0.76179841 0.47627857 1 1.131877 1.528664 0.645974 0.700085 1.755022 2.596102 1.511
39
+ Ni Ni5 1 0.75002542 0.23820056 0.52372019 1 1.1319 1.52866 0.645971 0.700075 1.755022 2.596111 1.511
40
+ H H6 1 0.46989140 0.36171344 0.81665524 1 0.08644 0.000512 0.102265 0.107771 0.000329 1.013899 0.0
41
+ H H7 1 0.50850085 0.44413341 0.68359340 1 0.102777 0.000132 0.106382 0.107749 6.1e-05 0.982752 0.0
42
+ H H8 1 0.71496513 0.42881735 0.63458586 1 0.137502 0.000174 0.113509 0.132892 7.5e-05 0.981032 0.0
43
+ H H9 1 0.02783995 0.34821422 0.59921682 1 0.078611 1.5e-05 0.109058 0.128641 -3.9e-05 0.986998 0.0
44
+ H H10 1 0.14332138 0.47949237 0.52676315 1 0.067499 0.000666 0.104681 0.109794 0.00045 0.998292 0.0
45
+ H H11 1 0.00809829 0.60987579 0.66388661 1 0.102624 0.000666 0.107352 0.113894 0.000466 0.992452 0.0
46
+ H H12 1 0.89597715 0.47775295 0.73829756 1 0.091041 5.6e-05 0.106985 0.123449 2.4e-05 0.995385 0.0
47
+ H H13 1 0.19013442 0.76709293 0.33272441 1 0.102901 0.002151 0.11934 0.086456 0.000684 1.022358 0.001
48
+ H H14 1 0.04601045 0.85286469 0.23368428 1 0.178135 0.000729 0.108317 0.127162 0.000376 1.054306 0.0
49
+ H H15 1 0.87471574 0.96947325 0.37550555 1 0.083061 0.00117 0.110709 0.117564 0.000577 1.000871 0.0
50
+ H H16 1 0.03113056 0.87921382 0.46802537 1 0.13732 0.002148 0.127161 0.104837 0.000761 0.966258 0.002
51
+ H H17 1 0.82959462 0.07807821 0.05385233 1 0.112632 0.002174 0.12166 0.104995 0.000789 1.013337 0.002
52
+ H H18 1 0.97981545 0.98415126 0.14754741 1 0.119866 0.001121 0.117522 0.135371 0.000539 0.987605 0.001
53
+ H H19 1 0.71241460 0.97949227 0.31004637 1 0.103234 0.000968 0.104711 0.10894 0.000478 1.03389 0.0
54
+ H H20 1 0.57385617 0.07309575 0.20951442 1 0.128725 0.00197 0.116096 0.083265 0.000608 1.058686 0.001
55
+ H H21 1 0.31774011 0.28263687 0.95485949 1 0.196268 0.001933 0.124361 0.108771 0.000576 1.022809 0.001
56
+ H H22 1 0.39964691 0.41753213 0.94681118 1 0.094262 0.001074 0.109421 0.117195 0.000521 1.019136 0.0
57
+ H H23 1 0.04283175 0.55501526 0.89191030 1 0.070136 0.001259 0.111938 0.119827 0.00061 0.994843 0.001
58
+ H H24 1 0.97520577 0.41076795 0.90216749 1 0.148066 0.002093 0.121874 0.099589 0.000796 0.993115 0.002
59
+ H H25 1 0.08226032 0.04805595 0.98369635 1 0.605799 0.000649 0.316201 0.392235 0.000497 0.890167 0.0
60
+ H H26 1 0.97256079 0.11132799 0.93315848 1 0.651938 -0.000162 0.282827 0.363624 -0.000106 0.997206 0.0
61
+ H H27 1 0.02988224 0.82165495 0.81650947 1 0.091685 0.000506 0.102109 0.107787 0.00033 1.014295 0.0
62
+ H H28 1 0.99102579 0.87242637 0.68344411 1 0.080871 0.000138 0.106753 0.108184 6.1e-05 0.981904 0.0
63
+ H H29 1 0.78447171 0.93670774 0.63461284 1 0.096108 0.000174 0.11372 0.132972 7.5e-05 0.980897 0.0
64
+ H H30 1 0.47192507 0.05258957 0.59942754 1 0.047632 1.6e-05 0.108757 0.12807 -4e-05 0.987673 0.0
65
+ H H31 1 0.35644353 0.99381283 0.52685334 1 0.107729 0.000639 0.104516 0.108722 0.00045 0.998673 0.0
66
+ H H32 1 0.49154774 0.72641887 0.66382672 1 0.082512 0.000671 0.107514 0.114344 0.000466 0.992082 0.0
67
+ H H33 1 0.60382455 0.78406087 0.73830975 1 0.092682 5.6e-05 0.107121 0.123752 2.5e-05 0.995386 0.0
68
+ H H34 1 0.31025159 0.90003746 0.33287766 1 0.129331 0.002153 0.119198 0.086139 0.000687 1.022592 0.001
69
+ H H35 1 0.45446598 0.91316283 0.23388990 1 0.141093 0.000759 0.108273 0.126897 0.000376 1.054569 0.0
70
+ H H36 1 0.62519705 0.65463495 0.37560531 1 0.097215 0.001157 0.110717 0.11764 0.000577 1.000671 0.0
71
+ H H37 1 0.46873542 0.65254466 0.46805410 1 0.103041 0.002158 0.12697 0.104535 0.00076 0.967081 0.002
72
+ H H38 1 0.67074270 0.86815172 0.05392627 1 0.16544 0.002148 0.121805 0.104943 0.000792 1.012902 0.002
73
+ H H39 1 0.52048165 0.86818714 0.14767940 1 0.08878 0.00113 0.117562 0.135636 0.000537 0.987432 0.001
74
+ H H40 1 0.78756817 0.70962789 0.31011540 1 0.097434 0.000959 0.104101 0.107926 0.000478 1.034203 0.0
75
+ H H41 1 0.92632683 0.71707114 0.20952264 1 0.135065 0.001968 0.11589 0.082962 0.000608 1.058587 0.001
76
+ H H42 1 0.18218666 0.76252446 0.95483904 1 0.173651 0.001943 0.124246 0.107682 0.000575 1.023713 0.001
77
+ H H43 1 0.10039601 0.63553004 0.94698058 1 0.097013 0.001069 0.109344 0.117019 0.000519 1.020085 0.0
78
+ H H44 1 0.45690621 0.55343229 0.89129853 1 0.071775 0.001258 0.111856 0.120091 0.00061 0.994415 0.001
79
+ H H45 1 0.52448849 0.68751708 0.90146953 1 0.108903 0.002116 0.121813 0.099186 0.000796 0.99308 0.002
80
+ H H46 1 0.41787701 0.96794440 0.98402893 1 0.601931 0.000665 0.31629 0.392198 0.000496 0.890714 0.0
81
+ H H47 1 0.52738070 0.95546779 0.93326639 1 0.650515 -0.000151 0.283098 0.364543 -0.000101 0.996088 0.0
82
+ H H48 1 0.53010712 0.63829649 0.18334787 1 0.08637 0.000512 0.102258 0.107752 0.00033 1.013988 0.0
83
+ H H49 1 0.49149174 0.55586861 0.31640765 1 0.102769 0.000132 0.106351 0.10769 6.1e-05 0.982796 0.0
84
+ H H50 1 0.28502630 0.57118269 0.36541186 1 0.13747 0.000174 0.113525 0.132903 7.5e-05 0.98101 0.0
85
+ H H51 1 0.97215212 0.65178056 0.40078872 1 0.078547 1.5e-05 0.109078 0.128705 -3.9e-05 0.987043 0.0
86
+ H H52 1 0.85667895 0.52050137 0.47324138 1 0.067459 0.000665 0.104696 0.109769 0.00045 0.998394 0.0
87
+ H H53 1 0.99191938 0.39011406 0.33612626 1 0.103137 0.000667 0.107286 0.113748 0.000466 0.992617 0.0
88
+ H H54 1 0.10403253 0.52224068 0.26171099 1 0.091087 5.6e-05 0.106929 0.12334 2.4e-05 0.995317 0.0
89
+ H H55 1 0.80986485 0.23291028 0.66727146 1 0.102962 0.002151 0.119332 0.086414 0.000684 1.022347 0.001
90
+ H H56 1 0.95398704 0.14713806 0.76631205 1 0.178497 0.000729 0.108266 0.127073 0.000376 1.054268 0.0
91
+ H H57 1 0.12527343 0.03052216 0.62449345 1 0.083034 0.00117 0.110713 0.117515 0.000577 1.000865 0.0
92
+ H H58 1 0.96886281 0.12078579 0.53197143 1 0.137201 0.002148 0.127125 0.104819 0.000761 0.966245 0.002
93
+ H H59 1 0.17039868 0.92192034 0.94614618 1 0.112679 0.002173 0.121629 0.10493 0.000789 1.013389 0.002
94
+ H H60 1 0.02017818 0.01584453 0.85245118 1 0.1197 0.001121 0.117542 0.135383 0.000539 0.987604 0.001
95
+ H H61 1 0.28758218 0.02050763 0.68995145 1 0.103253 0.000968 0.104743 0.108989 0.000478 1.033739 0.0
96
+ H H62 1 0.42614071 0.92690853 0.79048569 1 0.128778 0.00197 0.116113 0.083347 0.000608 1.058614 0.001
97
+ H H63 1 0.68226712 0.71735925 0.04513672 1 0.196294 0.001933 0.124354 0.108781 0.000577 1.022856 0.001
98
+ H H64 1 0.60036489 0.58246043 0.05318784 1 0.094417 0.001073 0.109404 0.11714 0.000521 1.019114 0.0
99
+ H H65 1 0.95718304 0.44498179 0.10808890 1 0.070161 0.001259 0.111951 0.1199 0.00061 0.994704 0.001
100
+ H H66 1 0.02480526 0.58923357 0.09782865 1 0.14822 0.002093 0.121874 0.099626 0.000796 0.993038 0.002
101
+ H H67 1 0.91773952 0.95195049 0.01629896 1 0.605862 0.00065 0.316158 0.392163 0.000498 0.89011 0.0
102
+ H H68 1 0.02743478 0.88867419 0.06683974 1 0.651957 -0.000162 0.282806 0.36359 -0.000105 0.997272 0.0
103
+ H H69 1 0.97013205 0.17836436 0.18347043 1 0.09143 0.000506 0.102175 0.10772 0.00033 1.014284 0.0
104
+ H H70 1 0.00896707 0.12758844 0.31654101 1 0.080188 0.000138 0.10671 0.108113 6.1e-05 0.981811 0.0
105
+ H H71 1 0.21551928 0.06329850 0.36538207 1 0.09631 0.000174 0.113732 0.132982 7.5e-05 0.980927 0.0
106
+ H H72 1 0.52807645 0.94741295 0.40056503 1 0.04785 1.6e-05 0.108763 0.128052 -4e-05 0.987708 0.0
107
+ H H73 1 0.64355609 0.00618561 0.47314458 1 0.107609 0.000639 0.104509 0.108691 0.00045 0.998712 0.0
108
+ H H74 1 0.50843358 0.27357945 0.33618332 1 0.082567 0.000671 0.107446 0.11437 0.000466 0.991963 0.0
109
+ H H75 1 0.39615658 0.21594183 0.26169729 1 0.092812 5.6e-05 0.107097 0.12364 2.5e-05 0.995553 0.0
110
+ H H76 1 0.68974903 0.09996385 0.66712404 1 0.129355 0.002153 0.119214 0.08614 0.000687 1.02266 0.001
111
+ H H77 1 0.54553490 0.08683565 0.76611259 1 0.141072 0.000759 0.108258 0.126843 0.000377 1.054576 0.0
112
+ H H78 1 0.37480026 0.34536362 0.62439712 1 0.097876 0.001156 0.110719 0.117676 0.000577 1.000655 0.0
113
+ H H79 1 0.53126496 0.34745797 0.53194828 1 0.103074 0.002159 0.126983 0.104564 0.00076 0.967017 0.002
114
+ H H80 1 0.32925078 0.13185077 0.94607430 1 0.165461 0.002148 0.121832 0.104945 0.000792 1.012937 0.002
115
+ H H81 1 0.47951444 0.13181472 0.85232244 1 0.088843 0.00113 0.117572 0.135644 0.000537 0.98742 0.001
116
+ H H82 1 0.21242847 0.29037139 0.68988436 1 0.097411 0.000959 0.104103 0.10796 0.000478 1.034153 0.0
117
+ H H83 1 0.07366802 0.28292919 0.79047610 1 0.135143 0.001969 0.115874 0.082979 0.000608 1.058534 0.001
118
+ H H84 1 0.81782053 0.23746586 0.04517146 1 0.173561 0.001943 0.124295 0.107755 0.000575 1.02361 0.001
119
+ H H85 1 0.89961323 0.36446347 0.05302412 1 0.097235 0.001069 0.109267 0.116998 0.000519 1.020085 0.0
120
+ H H86 1 0.54310798 0.44656404 0.10871458 1 0.071785 0.001258 0.111824 0.11999 0.00061 0.994355 0.001
121
+ H H87 1 0.47552048 0.31248100 0.09854057 1 0.108985 0.002117 0.121829 0.099325 0.000796 0.992993 0.002
122
+ H H88 1 0.58211982 0.03206538 0.01596576 1 0.601969 0.000664 0.316254 0.392055 0.000497 0.890808 0.0
123
+ H H89 1 0.47262223 0.04454071 0.06673085 1 0.650176 -0.000151 0.283098 0.364508 -0.000101 0.996137 0.0
124
+ C C90 1 0.62374293 0.25427206 0.91952716 1 1.529041 -0.003505 0.194232 0.547569 -0.005026 4.186511 -0.006
125
+ C C91 1 0.87243772 0.23913488 0.86052095 1 1.616324 -0.000783 0.216655 0.610776 -0.001353 4.190523 -0.002
126
+ C C92 1 0.65079916 0.30257078 0.84095741 1 -0.009523 0.006406 -0.014726 -0.037412 0.003954 3.967696 0.004
127
+ C C93 1 0.55880162 0.35692973 0.79388147 1 0.032652 0.000169 -0.092433 -0.114865 -0.000195 3.998962 0.0
128
+ C C94 1 0.58071184 0.40272771 0.71997919 1 -0.113429 0.003507 -0.092598 -0.072051 0.001882 4.051663 0.002
129
+ C C95 1 0.69537271 0.39513139 0.69233382 1 -0.061636 -0.001482 -0.092816 -0.185276 -0.00165 3.992468 -0.001
130
+ C C96 1 0.78694663 0.34231573 0.73981413 1 0.361976 0.002874 0.082034 0.21544 0.001548 4.035262 0.002
131
+ C C97 1 0.76721800 0.29490908 0.81397566 1 0.058316 0.004827 -0.008061 -0.123047 0.002671 3.905432 0.004
132
+ C C98 1 0.95716164 0.40654532 0.67231040 1 0.314214 -0.000966 0.084633 0.260026 -0.001061 4.044585 -0.001
133
+ C C99 1 0.02670905 0.40515280 0.61359012 1 -0.032719 0.000666 -0.101883 -0.205037 0.000245 3.998975 0.001
134
+ C C100 1 0.08988382 0.47796854 0.57357821 1 0.058183 0.000511 -0.083004 -0.07789 0.00018 3.996445 0.0
135
+ C C101 1 0.08225526 0.55200353 0.59140107 1 -0.016583 0.00399 -0.026833 -0.049181 0.002592 3.999219 0.003
136
+ C C102 1 0.01209960 0.55188780 0.65068329 1 0.023742 0.000598 -0.081146 -0.067305 0.000211 3.9858 0.001
137
+ C C103 1 0.94979301 0.47922759 0.69161645 1 -0.049453 0.000668 -0.105916 -0.214379 0.000242 4.018458 0.001
138
+ C C104 1 0.14480918 0.63174549 0.54724513 1 1.502728 -0.00405 0.185571 0.544611 -0.005686 4.207211 -0.006
139
+ C C105 1 0.11937981 0.81340020 0.33953052 1 0.427706 -0.007977 0.046278 0.090902 -0.008876 3.95964 -0.005
140
+ C C106 1 0.03759818 0.86156323 0.28445343 1 -0.02796 0.004459 -0.079645 -0.163222 0.00244 3.910194 0.004
141
+ C C107 1 0.94656053 0.91953809 0.29572233 1 -0.033681 -0.010005 0.009024 0.098581 -0.010724 3.986669 -0.006
142
+ C C108 1 0.94256343 0.92491805 0.36359393 1 -0.008253 0.005427 -0.082813 -0.178816 0.002946 3.957843 0.004
143
+ C C109 1 0.02924330 0.87551961 0.41538182 1 0.433942 -0.006154 0.050376 0.096649 -0.006574 3.938199 -0.004
144
+ C C110 1 0.80638724 0.05296475 0.11133427 1 0.481593 -0.003048 0.045235 0.081145 -0.003508 3.939477 -0.002
145
+ C C111 1 0.89022731 0.00071202 0.16417822 1 -0.051534 0.004481 -0.074199 -0.15414 0.0025 3.901747 0.004
146
+ C C112 1 0.85955760 0.97296007 0.23789613 1 0.023873 -0.006796 0.011942 0.101847 -0.007383 3.981681 -0.004
147
+ C C113 1 0.74308429 0.99933271 0.25418786 1 -0.0832 0.003421 -0.083818 -0.169076 0.001868 3.936713 0.003
148
+ C C114 1 0.66434957 0.05131997 0.19838137 1 0.502718 -0.004839 0.044002 0.096731 -0.005574 3.942011 -0.003
149
+ C C115 1 0.25905760 0.34409143 0.94061113 1 0.41968 -0.005616 0.051444 0.09971 -0.006322 3.908713 -0.004
150
+ C C116 1 0.30466030 0.42120993 0.93585769 1 0.018244 0.004408 -0.078943 -0.162971 0.002479 3.920851 0.004
151
+ C C117 1 0.22789084 0.49961688 0.91969510 1 -0.083619 -0.007536 0.009541 0.099365 -0.008127 3.988155 -0.005
152
+ C C118 1 0.10690752 0.49601784 0.90664146 1 -0.040005 0.005099 -0.08377 -0.179152 0.002843 3.950756 0.004
153
+ C C119 1 0.06809436 0.41642040 0.91196135 1 0.492434 -0.004128 0.04881 0.093524 -0.004452 3.943052 -0.003
154
+ C C120 1 0.87622783 0.82633714 0.91951420 1 1.521832 -0.003527 0.195292 0.549211 -0.005031 4.185459 -0.006
155
+ C C121 1 0.62744298 0.90056931 0.86058432 1 1.623458 -0.000742 0.215885 0.610503 -0.001339 4.191537 -0.002
156
+ C C122 1 0.84909416 0.85660742 0.84094866 1 0.044685 0.006384 -0.014529 -0.036487 0.003963 3.967388 0.004
157
+ C C123 1 0.94096837 0.84925630 0.79381591 1 -0.011502 0.000186 -0.092422 -0.115599 -0.000197 3.999757 0.0
158
+ C C124 1 0.91891773 0.87741666 0.71992338 1 -0.101272 0.003516 -0.092384 -0.071649 0.001889 4.051316 0.002
159
+ C C125 1 0.80419858 0.91264294 0.69233854 1 0.006021 -0.001492 -0.09324 -0.185256 -0.001658 3.993605 -0.001
160
+ C C126 1 0.71279802 0.91798278 0.73990037 1 0.338796 0.002886 0.081445 0.213757 0.00155 4.03709 0.002
161
+ C C127 1 0.73266972 0.89127883 0.81405544 1 0.05343 0.004829 -0.007882 -0.122873 0.002669 3.906914 0.004
162
+ C C128 1 0.54246092 0.92121086 0.67248558 1 0.366046 -0.000963 0.085288 0.260043 -0.001057 4.045804 -0.001
163
+ C C129 1 0.47291133 0.98129280 0.61378675 1 0.045413 0.000656 -0.101478 -0.204029 0.000245 3.999103 0.001
164
+ C C130 1 0.40976904 0.94851447 0.57369107 1 -0.07161 0.000548 -0.083351 -0.077009 0.000182 3.995923 0.0
165
+ C C131 1 0.41738802 0.85670833 0.59145281 1 -0.01795 0.004011 -0.02703 -0.049813 0.002592 3.998988 0.003
166
+ C C132 1 0.48753331 0.79756445 0.65071722 1 -0.031384 0.000611 -0.081786 -0.067878 0.000216 3.98797 0.001
167
+ C C133 1 0.54984330 0.82925381 0.69171668 1 -9.6e-05 0.00066 -0.105851 -0.214846 0.000242 4.019565 0.001
168
+ C C134 1 0.35499796 0.82109998 0.54719499 1 1.521083 -0.004105 0.186345 0.546931 -0.005703 4.203686 -0.006
169
+ C C135 1 0.38086731 0.84685174 0.33965863 1 0.411062 -0.007989 0.04713 0.09201 -0.008867 3.959996 -0.005
170
+ C C136 1 0.46271876 0.85367460 0.28460505 1 0.022945 0.004433 -0.079723 -0.162808 0.002443 3.90961 0.004
171
+ C C137 1 0.55359438 0.78435104 0.29582382 1 -0.049091 -0.009981 0.00854 0.097248 -0.010721 3.987722 -0.006
172
+ C C138 1 0.55743342 0.71113923 0.36367116 1 -0.015735 0.005446 -0.083002 -0.179064 0.002946 3.957881 0.004
173
+ C C139 1 0.47071473 0.70883511 0.41543424 1 0.494501 -0.006239 0.050885 0.097779 -0.006568 3.937316 -0.004
174
+ C C140 1 0.69391495 0.83563895 0.11142061 1 0.399333 -0.00301 0.04474 0.081182 -0.003511 3.93907 -0.002
175
+ C C141 1 0.61004205 0.83491630 0.16429535 1 0.001696 0.004454 -0.074024 -0.154175 0.002491 3.901525 0.004
176
+ C C142 1 0.64061091 0.78872442 0.23800272 1 0.063397 -0.006796 0.011928 0.102224 -0.007369 3.98134 -0.004
177
+ C C143 1 0.75699934 0.74591346 0.25426216 1 -0.099859 0.003386 -0.082421 -0.167239 0.001863 3.934685 0.003
178
+ C C144 1 0.83581861 0.74995273 0.19843482 1 0.472172 -0.004827 0.04435 0.097249 -0.005559 3.941343 -0.003
179
+ C C145 1 0.24085397 0.71536504 0.94051027 1 0.443044 -0.005633 0.051772 0.101737 -0.006315 3.908893 -0.004
180
+ C C146 1 0.19530879 0.64292228 0.93587033 1 0.039032 0.004394 -0.078865 -0.163205 0.002474 3.922451 0.004
181
+ C C147 1 0.27203030 0.58072792 0.91959022 1 -0.073742 -0.007495 0.009038 0.098058 -0.008117 3.989476 -0.005
182
+ C C148 1 0.39290238 0.59758787 0.90622188 1 0.019281 0.005038 -0.082774 -0.178281 0.002837 3.950224 0.004
183
+ C C149 1 0.43168118 0.67193296 0.91146449 1 0.473807 -0.004084 0.047983 0.0933 -0.004441 3.942305 -0.003
184
+ C C150 1 0.37626174 0.74574065 0.08047383 1 1.530619 -0.003502 0.194407 0.547858 -0.005025 4.186624 -0.006
185
+ C C151 1 0.12755946 0.76086914 0.13947677 1 1.616246 -0.000783 0.216625 0.610568 -0.001352 4.190815 -0.002
186
+ C C152 1 0.34920468 0.69743669 0.15904082 1 -0.009382 0.006408 -0.014697 -0.037571 0.003955 3.967653 0.004
187
+ C C153 1 0.44119754 0.64307618 0.20612032 1 0.032971 0.000168 -0.092394 -0.11468 -0.000195 3.998884 0.0
188
+ C C154 1 0.41928334 0.59727568 0.28002115 1 -0.113397 0.003508 -0.092681 -0.072178 0.001882 4.051666 0.002
189
+ C C155 1 0.30462117 0.60486840 0.30766611 1 -0.061566 -0.001482 -0.092726 -0.185131 -0.001651 3.992251 -0.001
190
+ C C156 1 0.21304627 0.65768503 0.26018552 1 0.362242 0.002875 0.082038 0.215389 0.001548 4.035106 0.002
191
+ C C157 1 0.23277912 0.70509438 0.18602327 1 0.057693 0.004826 -0.008072 -0.122879 0.00267 3.905216 0.004
192
+ C C158 1 0.04284099 0.59344855 0.32769729 1 0.313803 -0.000966 0.084672 0.259957 -0.001061 4.044302 -0.001
193
+ C C159 1 0.97328723 0.59484368 0.38641570 1 -0.032432 0.000666 -0.10187 -0.205033 0.000245 3.998889 0.001
194
+ C C160 1 0.91011985 0.52202543 0.42642805 1 0.058676 0.00051 -0.082991 -0.07782 0.00018 3.996584 0.0
195
+ C C161 1 0.91774946 0.44798953 0.40860476 1 -0.016588 0.003991 -0.026846 -0.049305 0.002592 3.999275 0.003
196
+ C C162 1 0.98791392 0.44810141 0.34932760 1 0.022774 0.000598 -0.081165 -0.067218 0.000212 3.986019 0.001
197
+ C C163 1 0.05021416 0.52076522 0.30839159 1 -0.049374 0.000668 -0.105845 -0.214126 0.000242 4.018371 0.001
198
+ C C164 1 0.85518974 0.36824810 0.45275626 1 1.502413 -0.004051 0.18551 0.544746 -0.005687 4.207021 -0.006
199
+ C C165 1 0.88061695 0.18660170 0.66046534 1 0.427618 -0.007976 0.046362 0.091055 -0.008876 3.959471 -0.005
200
+ C C166 1 0.96239947 0.13843864 0.71554244 1 -0.027943 0.004458 -0.079691 -0.163181 0.002439 3.910052 0.004
201
+ C C167 1 0.05343383 0.08045906 0.70427624 1 -0.033853 -0.010004 0.00913 0.09854 -0.010724 3.986588 -0.006
202
+ C C168 1 0.05742906 0.07508058 0.63640385 1 -0.008169 0.005427 -0.08287 -0.178687 0.002945 3.957915 0.004
203
+ C C169 1 0.97075097 0.12447898 0.58461599 1 0.433851 -0.006153 0.050391 0.096572 -0.006572 3.93844 -0.004
204
+ C C170 1 0.19360508 0.94703476 0.88866396 1 0.481279 -0.003047 0.045282 0.081399 -0.003506 3.939507 -0.002
205
+ C C171 1 0.10976536 0.99928323 0.83582157 1 -0.051317 0.004481 -0.074118 -0.154083 0.002499 3.90186 0.004
206
+ C C172 1 0.14043595 0.02703616 0.76210269 1 0.024009 -0.006796 0.011819 0.101764 -0.007383 3.981707 -0.004
207
+ C C173 1 0.25690829 0.00066398 0.74581117 1 -0.083195 0.00342 -0.083755 -0.168995 0.001867 3.936429 0.003
208
+ C C174 1 0.33564529 0.94867936 0.80161835 1 0.502607 -0.00484 0.043967 0.096653 -0.005575 3.941873 -0.003
209
+ C C175 1 0.74094948 0.65590407 0.05938701 1 0.418616 -0.005612 0.051439 0.099673 -0.006321 3.909197 -0.004
210
+ C C176 1 0.69534922 0.57878632 0.06414168 1 0.019282 0.004405 -0.078811 -0.162682 0.002479 3.920888 0.004
211
+ C C177 1 0.77212106 0.50037905 0.08030719 1 -0.083426 -0.007536 0.009443 0.09914 -0.008127 3.988413 -0.005
212
+ C C178 1 0.89310102 0.50398037 0.09335663 1 -0.040374 0.005099 -0.083653 -0.179055 0.002843 3.950611 0.004
213
+ C C179 1 0.93191554 0.58358296 0.08803496 1 0.492579 -0.00413 0.048667 0.093383 -0.004455 3.943053 -0.003
214
+ C C180 1 0.12378641 0.17366323 0.08047843 1 1.523509 -0.003522 0.195148 0.5491 -0.005031 4.185438 -0.006
215
+ C C181 1 0.37256778 0.09942847 0.13941815 1 1.623406 -0.000744 0.215873 0.610535 -0.001339 4.191199 -0.002
216
+ C C182 1 0.15092155 0.14339517 0.15904442 1 0.045051 0.006385 -0.014494 -0.036656 0.003964 3.967927 0.004
217
+ C C183 1 0.05903903 0.15075182 0.20617375 1 -0.01154 0.000188 -0.092502 -0.115448 -0.000197 3.999888 0.0
218
+ C C184 1 0.08107887 0.12259418 0.28006432 1 -0.101066 0.003516 -0.092304 -0.071555 0.001889 4.051346 0.002
219
+ C C185 1 0.19579937 0.08735967 0.30765396 1 0.006169 -0.001492 -0.093387 -0.185369 -0.001658 3.993776 -0.001
220
+ C C186 1 0.28719850 0.08202044 0.26009616 1 0.338814 0.002885 0.081546 0.213834 0.00155 4.037154 0.002
221
+ C C187 1 0.26733175 0.10872062 0.18594081 1 0.053215 0.004829 -0.007886 -0.122752 0.002668 3.907083 0.004
222
+ C C188 1 0.45753553 0.07879180 0.32751217 1 0.366172 -0.000963 0.085339 0.260124 -0.001057 4.045927 -0.001
223
+ C C189 1 0.52708567 0.01870878 0.38620743 1 0.045071 0.000656 -0.101533 -0.204042 0.000245 3.999081 0.001
224
+ C C190 1 0.59023050 0.05148492 0.42630658 1 -0.071327 0.000547 -0.083296 -0.076926 0.000181 3.99583 0.0
225
+ C C191 1 0.58260306 0.14328891 0.40855097 1 -0.017983 0.004011 -0.027057 -0.049894 0.002592 3.998931 0.003
226
+ C C192 1 0.51245543 0.20243592 0.34928811 1 -0.031726 0.000611 -0.081729 -0.067933 0.000216 3.987789 0.001
227
+ C C193 1 0.45014421 0.17075085 0.30828707 1 -1.3e-05 0.00066 -0.105793 -0.214659 0.000242 4.019778 0.001
228
+ C C194 1 0.64499698 0.17889741 0.45280599 1 1.521176 -0.004105 0.186454 0.547088 -0.005702 4.203476 -0.006
229
+ C C195 1 0.61913170 0.15314773 0.66034357 1 0.411036 -0.007987 0.047057 0.091928 -0.008865 3.960282 -0.005
230
+ C C196 1 0.53727975 0.14632369 0.71539501 1 0.022848 0.004433 -0.07973 -0.162698 0.002443 3.909593 0.004
231
+ C C197 1 0.44640202 0.21564856 0.70417760 1 -0.048927 -0.009981 0.008592 0.097248 -0.01072 3.987804 -0.006
232
+ C C198 1 0.44256477 0.28885982 0.63633079 1 -0.01654 0.005447 -0.083078 -0.179256 0.002946 3.957925 0.004
233
+ C C199 1 0.52928590 0.29116519 0.58456844 1 0.494528 -0.00624 0.050889 0.097868 -0.006569 3.937256 -0.004
234
+ C C200 1 0.30607796 0.16436130 0.88857953 1 0.399402 -0.003011 0.044746 0.081275 -0.003512 3.93893 -0.002
235
+ C C201 1 0.38995265 0.16508390 0.83570482 1 0.001615 0.004454 -0.074082 -0.154277 0.002491 3.901409 0.004
236
+ C C202 1 0.35938420 0.21127158 0.76199830 1 0.063482 -0.006796 0.011988 0.102324 -0.007369 3.981316 -0.004
237
+ C C203 1 0.24299576 0.25408355 0.74573786 1 -0.100116 0.003386 -0.082399 -0.16725 0.001863 3.934643 0.003
238
+ C C204 1 0.16417535 0.25004661 0.80156488 1 0.472262 -0.004828 0.044309 0.097173 -0.005559 3.941434 -0.003
239
+ C C205 1 0.75915459 0.28462943 0.05949943 1 0.440018 -0.005627 0.051764 0.101903 -0.006313 3.908621 -0.004
240
+ C C206 1 0.80470040 0.35706967 0.06413657 1 0.041738 0.00439 -0.078813 -0.163407 0.002473 3.922519 0.004
241
+ C C207 1 0.72797993 0.41927094 0.08041580 1 -0.073884 -0.007496 0.009034 0.098203 -0.008118 3.989506 -0.005
242
+ C C208 1 0.60711153 0.40240746 0.09378695 1 0.019484 0.005039 -0.082759 -0.178214 0.002837 3.950211 0.004
243
+ C C209 1 0.56832916 0.32806196 0.08854476 1 0.474175 -0.004085 0.047963 0.093128 -0.004444 3.94247 -0.003
244
+ N N210 1 0.11759498 0.82096039 0.40345505 1 -1.192143 0.067238 -0.33365 -0.227739 0.039442 3.632153 0.06
245
+ N N211 1 0.69475749 0.07823398 0.12783478 1 -1.22845 0.07229 -0.334253 -0.248745 0.042165 3.640917 0.065
246
+ N N212 1 0.14253206 0.34104279 0.92961890 1 -1.21052 0.075718 -0.32578 -0.220302 0.044399 3.5949 0.068
247
+ N N213 1 0.38246097 0.77538034 0.40351836 1 -1.221891 0.067384 -0.334003 -0.228939 0.039433 3.633677 0.06
248
+ N N214 1 0.80549070 0.79380770 0.12790268 1 -1.224948 0.072266 -0.334809 -0.249136 0.04214 3.641577 0.065
249
+ N N215 1 0.35732118 0.72951441 0.92934831 1 -1.211511 0.075693 -0.3254 -0.22068 0.044323 3.594599 0.068
250
+ N N216 1 0.88240260 0.17904092 0.59654203 1 -1.192231 0.067236 -0.333665 -0.227787 0.039441 3.632262 0.06
251
+ N N217 1 0.30523833 0.92176588 0.87216375 1 -1.228296 0.072282 -0.334332 -0.249068 0.042162 3.640994 0.065
252
+ N N218 1 0.85747581 0.65895612 0.07037652 1 -1.210835 0.075713 -0.325798 -0.220404 0.044397 3.595124 0.068
253
+ N N219 1 0.61753439 0.22462016 0.59648350 1 -1.221698 0.067388 -0.333938 -0.228928 0.039435 3.633808 0.06
254
+ N N220 1 0.19450172 0.20619037 0.87209630 1 -1.22508 0.072266 -0.334798 -0.249162 0.042141 3.641763 0.065
255
+ N N221 1 0.64268170 0.27048396 0.07066022 1 -1.211815 0.075688 -0.325378 -0.220751 0.044325 3.59449 0.068
256
+ O O222 1 0.70259384 0.19619896 0.96152895 1 -1.125321 0.089129 -0.302953 -0.51123 0.049976 2.249079 0.08
257
+ O O223 1 0.52247973 0.27088856 0.94492905 1 -1.144763 0.076821 -0.307894 -0.529483 0.043287 2.218662 0.069
258
+ O O224 1 0.89557005 0.16021683 0.86523558 1 -1.171728 0.001775 -0.316203 -0.54188 0.000512 2.186878 0.001
259
+ O O225 1 0.93395559 0.27909727 0.88756247 1 -1.152463 0.064998 -0.313862 -0.550431 0.036855 2.320937 0.06
260
+ O O226 1 0.90122070 0.33095478 0.71332425 1 -1.108576 0.000442 -0.152654 -0.229176 0.000182 2.618194 0.0
261
+ O O227 1 0.12325812 0.70271266 0.55845166 1 -1.125705 0.08549 -0.322354 -0.526751 0.048133 2.169073 0.076
262
+ O O228 1 0.21925245 0.62973954 0.49759753 1 -1.133508 0.090999 -0.330942 -0.548175 0.051137 2.171879 0.081
263
+ O O229 1 0.01873852 0.09435108 0.98077424 1 -1.22454 0.063789 -0.564676 -0.73208 0.036406 2.166844 0.055
264
+ O O230 1 0.79741128 0.84239826 0.96156014 1 -1.123213 0.089213 -0.303449 -0.512458 0.049987 2.249131 0.081
265
+ O O231 1 0.97752139 0.78434742 0.94488560 1 -1.142069 0.076901 -0.308295 -0.529985 0.043352 2.218849 0.069
266
+ O O232 1 0.60418097 0.97478283 0.86527804 1 -1.168687 0.001773 -0.315952 -0.54202 0.000506 2.186321 0.001
267
+ O O233 1 0.56597202 0.83357429 0.88757216 1 -1.159523 0.064957 -0.31405 -0.550441 0.036805 2.321198 0.06
268
+ O O234 1 0.59841951 0.95579370 0.71353319 1 -1.112197 0.00045 -0.152587 -0.228507 0.000185 2.618646 0.0
269
+ O O235 1 0.37676307 0.73896229 0.55835177 1 -1.120143 0.085544 -0.322685 -0.527433 0.048181 2.168497 0.076
270
+ O O236 1 0.28050130 0.87264560 0.49754930 1 -1.140931 0.091135 -0.330772 -0.548895 0.051187 2.170679 0.081
271
+ O O237 1 0.48140029 0.92468418 0.98092262 1 -1.220367 0.063765 -0.565008 -0.732986 0.036377 2.166045 0.055
272
+ O O238 1 0.29740765 0.80380532 0.03846980 1 -1.125417 0.089131 -0.302937 -0.511266 0.049978 2.249106 0.081
273
+ O O239 1 0.47753087 0.72913207 0.05507400 1 -1.146149 0.076831 -0.308114 -0.529755 0.043292 2.218802 0.069
274
+ O O240 1 0.10442906 0.83978826 0.13475975 1 -1.171658 0.001776 -0.316159 -0.541771 0.000512 2.186969 0.001
275
+ O O241 1 0.06604434 0.72090723 0.11243410 1 -1.152551 0.064996 -0.313843 -0.550366 0.036852 2.320964 0.06
276
+ O O242 1 0.09877496 0.66904597 0.28667473 1 -1.108534 0.000443 -0.152707 -0.229299 0.000182 2.618129 0.0
277
+ O O243 1 0.87674614 0.29728229 0.44154836 1 -1.125868 0.085495 -0.322316 -0.526758 0.048133 2.169003 0.076
278
+ O O244 1 0.78073596 0.37025851 0.50239755 1 -1.133268 0.090998 -0.330888 -0.548215 0.051137 2.171792 0.081
279
+ O O245 1 0.98125535 0.90565021 0.01922421 1 -1.224614 0.063788 -0.564651 -0.732013 0.036405 2.166701 0.055
280
+ O O246 1 0.20259706 0.15759902 0.03843294 1 -1.12324 0.089209 -0.303409 -0.512327 0.049987 2.24907 0.081
281
+ O O247 1 0.02249068 0.21565519 0.05510813 1 -1.143532 0.076895 -0.308247 -0.529967 0.043351 2.218742 0.069
282
+ O O248 1 0.39583618 0.02521591 0.13472212 1 -1.16872 0.001772 -0.315897 -0.542027 0.000505 2.18622 0.001
283
+ O O249 1 0.43403524 0.16642565 0.11242754 1 -1.159386 0.064958 -0.314055 -0.550485 0.036806 2.321116 0.06
284
+ O O250 1 0.40157883 0.04420598 0.28646683 1 -1.11218 0.00045 -0.152592 -0.228585 0.000185 2.618667 0.0
285
+ O O251 1 0.62323166 0.26103442 0.44165185 1 -1.120093 0.085545 -0.322811 -0.527553 0.048181 2.168437 0.076
286
+ O O252 1 0.71949292 0.12735093 0.50245120 1 -1.141045 0.091131 -0.330769 -0.548914 0.051185 2.170697 0.081
287
+ O O253 1 0.51859987 0.07532683 0.01907282 1 -1.220239 0.06378 -0.564977 -0.732779 0.036377 2.166159 0.055
qmof_database/relaxed_structures/qmof-2d57373.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H8C5O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.62164578
5
+ _cell_length_b 9.80656298
6
+ _cell_length_c 10.65576399
7
+ _cell_angle_alpha 102.10480177
8
+ _cell_angle_beta 97.76299653
9
+ _cell_angle_gamma 110.27850987
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H8C5O7
12
+ _chemical_formula_sum 'Zn8 H32 C20 O28'
13
+ _cell_volume 898.17134254
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.38737444 0.88945203 0.18784979 1 0 1.13547 0 1.809766 0 0 0.968373 0 2.284833 0 0 1.017257 0 2.220036 0 0 0.644814 0.933394 0 2.330365 0
49
+ Zn Zn1 1 0.61262824 0.11054831 0.81215124 1 0 1.135488 0 1.80962 0 0 0.968403 0 2.28468 0 0 1.017282 0 2.21989 0 0 0.644814 0.933425 0 2.330211 0
50
+ Zn Zn2 1 0.12893260 0.87211033 0.33854532 1 0 1.227273 0 1.738864 0 0 1.073655 0 2.19766 0 0 1.119383 0 2.133797 0 0 0.639807 1.040525 0 2.242568 0
51
+ Zn Zn3 1 0.87106963 0.12788889 0.66145545 1 0 1.227292 0 1.738799 0 0 1.07365 0 2.19763 0 0 1.119403 0 2.133717 0 0 0.639826 1.040526 0 2.242541 0
52
+ Zn Zn4 1 0.49287522 0.19900568 0.43014903 1 0 1.213134 0 1.728117 0 0 1.046243 0 2.190054 0 0 1.094119 0 2.127217 0 0 0.670909 1.011083 0 2.234647 0
53
+ Zn Zn5 1 0.50712279 0.80099357 0.56984845 1 0 1.213133 0 1.728027 0 0 1.046249 0 2.189922 0 0 1.094125 0 2.127085 0 0 0.670892 1.011084 0 2.234519 0
54
+ Zn Zn6 1 0.22162321 0.19437805 0.56126558 1 0 1.17926 0 1.770357 0 0 1.00857 0 2.241816 0 0 1.056277 0 2.178701 0 0 0.662778 0.97451 0 2.286039 0
55
+ Zn Zn7 1 0.77837225 0.80562009 0.43873046 1 0 1.179258 0 1.770454 0 0 1.008537 0 2.241985 0 0 1.056238 0 2.178877 0 0 0.662728 0.974474 0 2.286202 0
56
+ H H8 1 0.89347917 0.92250271 0.28196378 1 0 0.424052 0 0.876911 0 0 0.394222 0 0.940131 0 0 0.404635 0 0.924984 0 0 0.281063 0.386385 0 0.951586 0
57
+ H H9 1 0.10652605 0.07749874 0.71803775 1 0 0.424056 0 0.876904 0 0 0.394231 0 0.940115 0 0 0.404641 0 0.924972 0 0 0.281093 0.386394 0 0.951568 0
58
+ H H10 1 0.08246511 0.06969346 0.95128712 1 0 0.099875 0 0.96668 0 0 0.108227 0 1.033498 0 0 0.110659 0 1.033053 0 0 0.11066 0.106159 0 1.034225 0
59
+ H H11 1 0.91753603 0.93030574 0.04871070 1 0 0.099821 0 0.966767 0 0 0.108206 0 1.033553 0 0 0.110638 0 1.033107 0 0 0.110651 0.106136 0 1.034282 0
60
+ H H12 1 0.99791202 0.17504304 0.14880619 1 0 0.094509 0 0.936797 0 0 0.106742 0 1.003699 0 0 0.109221 0 1.002056 0 0 0.096308 0.104831 0 1.005121 0
61
+ H H13 1 0.00208611 0.82495392 0.85118993 1 0 0.094455 0 0.936853 0 0 0.106694 0 1.003756 0 0 0.10918 0 1.002105 0 0 0.09631 0.104783 0 1.005178 0
62
+ H H14 1 0.04255667 0.29595367 0.04484765 1 0 0.091026 0 0.906402 0 0 0.111695 0 0.959545 0 0 0.113151 0 0.959233 0 0 0.100379 0.110837 0 0.959559 0
63
+ H H15 1 0.95744029 0.70404559 0.95514877 1 0 0.090996 0 0.906476 0 0 0.111677 0 0.959617 0 0 0.113132 0 0.95931 0 0 0.100346 0.110817 0 0.959632 0
64
+ H H16 1 0.14539839 0.45008316 0.26678968 1 0 0.094223 0 0.912781 0 0 0.107472 0 0.96497 0 0 0.11004 0 0.963845 0 0 0.109112 0.105354 0 0.966362 0
65
+ H H17 1 0.85459560 0.54991388 0.73320786 1 0 0.094177 0 0.912827 0 0 0.107448 0 0.964978 0 0 0.110015 0 0.963849 0 0 0.109117 0.105334 0 0.966369 0
66
+ H H18 1 0.30938865 0.53455029 0.12734604 1 0 0.103688 0 0.903802 0 0 0.117213 0 0.959178 0 0 0.119187 0 0.958845 0 0 0.114079 0.115965 0 0.959328 0
67
+ H H19 1 0.69060125 0.46544450 0.87264686 1 0 0.103674 0 0.90376 0 0 0.117214 0 0.959174 0 0 0.119187 0 0.958833 0 0 0.114117 0.115968 0 0.959316 0
68
+ H H20 1 0.50833703 0.44988311 0.07044475 1 0 0.084536 0 0.950454 0 0 0.09952 0 1.015424 0 0 0.100788 0 1.015052 0 0 0.093065 0.098544 0 1.015807 0
69
+ H H21 1 0.49166394 0.55012070 0.92956050 1 0 0.084486 0 0.95053 0 0 0.09949 0 1.015474 0 0 0.100754 0 1.015107 0 0 0.093049 0.098515 0 1.015854 0
70
+ H H22 1 0.46984374 0.32122987 0.16589688 1 0 0.068571 0 0.979396 0 0 0.080326 0 1.053974 0 0 0.082086 0 1.052469 0 0 0.087916 0.07893 0 1.055235 0
71
+ H H23 1 0.53015513 0.67877397 0.83410720 1 0 0.068622 0 0.979253 0 0 0.080391 0 1.053849 0 0 0.082159 0 1.052331 0 0 0.08792 0.078993 0 1.05511 0
72
+ H H24 1 0.24576560 0.30532891 0.92577094 1 0 0.083374 0 0.898519 0 0 0.099962 0 0.950757 0 0 0.101755 0 0.950262 0 0 0.107053 0.098682 0 0.951291 0
73
+ H H25 1 0.75423706 0.69467142 0.07422821 1 0 0.083379 0 0.898526 0 0 0.099956 0 0.950756 0 0 0.101748 0 0.950263 0 0 0.107048 0.09869 0 0.951268 0
74
+ H H26 1 0.66943491 0.45764271 0.35687922 1 0 0.443103 0 0.834144 0 0 0.411805 0 0.903508 0 0 0.42137 0 0.88954 0 0 0.307412 0.405076 0 0.913346 0
75
+ H H27 1 0.33056279 0.54235314 0.64311852 1 0 0.443252 0 0.833909 0 0 0.411893 0 0.903424 0 0 0.421458 0 0.889455 0 0 0.307461 0.405157 0 0.913268 0
76
+ H H28 1 0.69370566 0.32150669 0.27325361 1 0 0.433851 0 0.799515 0 0 0.421795 0 0.842546 0 0 0.428947 0 0.835149 0 0 0.336153 0.416367 0 0.848562 0
77
+ H H29 1 0.30629311 0.67848916 0.72674613 1 0 0.433826 0 0.799547 0 0 0.421788 0 0.842547 0 0 0.428932 0 0.83516 0 0 0.336169 0.416362 0 0.848565 0
78
+ H H30 1 0.15933017 0.67522874 0.51936930 1 0 0.427587 0 0.860703 0 0 0.401414 0 0.915896 0 0 0.4107 0 0.902052 0 0 0.294543 0.394556 0 0.926183 0
79
+ H H31 1 0.84067163 0.32476936 0.48063308 1 0 0.427615 0 0.860679 0 0 0.401435 0 0.915879 0 0 0.410723 0 0.902033 0 0 0.294555 0.394576 0 0.926166 0
80
+ H H32 1 0.01571725 0.71482394 0.53205350 1 0 0.430906 0 0.862593 0 0 0.4005 0 0.924329 0 0 0.411217 0 0.908456 0 0 0.293564 0.392583 0 0.936145 0
81
+ H H33 1 0.98428545 0.28517643 0.46794941 1 0 0.43082 0 0.8627 0 0 0.400391 0 0.924477 0 0 0.411111 0 0.908599 0 0 0.293514 0.392474 0 0.936294 0
82
+ H H34 1 0.25884867 0.70027236 0.29007289 1 0 0.393305 0 0.928533 0 0 0.366599 0 0.988003 0 0 0.376025 0 0.974597 0 0 0.270712 0.359977 0 0.997403 0
83
+ H H35 1 0.74115343 0.29972914 0.70992923 1 0 0.393345 0 0.928489 0 0 0.366644 0 0.987945 0 0 0.376067 0 0.974544 0 0 0.27074 0.360022 0 0.997345 0
84
+ H H36 1 0.63830736 0.05208259 0.29877602 1 0 0.409095 0 0.900396 0 0 0.378356 0 0.964474 0 0 0.390036 0 0.947464 0 0 0.279701 0.369649 0 0.977085 0
85
+ H H37 1 0.36169574 0.94791887 0.70122339 1 0 0.409104 0 0.900377 0 0 0.378365 0 0.964458 0 0 0.390044 0 0.947449 0 0 0.279698 0.369656 0 0.97707 0
86
+ H H38 1 0.35444085 0.01190840 0.54302359 1 0 0.420711 0 0.896255 0 0 0.388021 0 0.963831 0 0 0.399728 0 0.947149 0 0 0.270228 0.379573 0 0.975942 0
87
+ H H39 1 0.64556376 0.98809418 0.45697620 1 0 0.420739 0 0.896222 0 0 0.38804 0 0.963811 0 0 0.399747 0 0.94713 0 0 0.270243 0.379591 0 0.975923 0
88
+ C C40 1 0.21428184 0.05465540 0.11799357 1 0 0.682857 0 3.808849 0 0 0.63146 0 4.105244 0 0 0.664731 0 4.100674 0 0 0.216921 0.608743 0 4.107489 0
89
+ C C41 1 0.78571805 0.94534841 0.88200874 1 0 0.682762 0 3.809182 0 0 0.631379 0 4.105546 0 0 0.664649 0 4.10098 0 0 0.216875 0.608662 0 4.107792 0
90
+ C C42 1 0.16746640 0.15141822 0.03909407 1 0 -0.146539 0 3.628863 0 0 -0.152768 0 3.865399 0 0 -0.159567 0 3.881274 0 0 -0.093021 -0.148041 0 3.854507 0
91
+ C C43 1 0.83253475 0.84858099 0.96090470 1 0 -0.146476 0 3.628931 0 0 -0.152751 0 3.865462 0 0 -0.159545 0 3.881343 0 0 -0.093011 -0.14802 0 3.854573 0
92
+ C C44 1 0.09152031 0.24632949 0.11366267 1 0 -0.117945 0 3.616203 0 0 -0.170745 0 3.877906 0 0 -0.170419 0 3.889696 0 0 -0.155953 -0.170796 0 3.869432 0
93
+ C C45 1 0.90847977 0.75366972 0.88633410 1 0 -0.117791 0 3.616182 0 0 -0.170621 0 3.877891 0 0 -0.170307 0 3.889685 0 0 -0.155919 -0.170678 0 3.869424 0
94
+ C C46 1 0.20434471 0.37692027 0.23108949 1 0 -0.131058 0 3.601559 0 0 -0.138442 0 3.843651 0 0 -0.144427 0 3.857058 0 0 -0.085713 -0.134095 0 3.834312 0
95
+ C C47 1 0.79565123 0.62307902 0.76890870 1 0 -0.131134 0 3.601644 0 0 -0.138417 0 3.843707 0 0 -0.144395 0 3.857118 0 0 -0.085714 -0.13408 0 3.834379 0
96
+ C C48 1 0.34716939 0.46983437 0.18808407 1 0 -0.133606 0 3.608536 0 0 -0.140051 0 3.847674 0 0 -0.146475 0 3.862763 0 0 -0.08552 -0.135737 0 3.837292 0
97
+ C C49 1 0.65282488 0.53016606 0.81191134 1 0 -0.133534 0 3.608363 0 0 -0.140103 0 3.847743 0 0 -0.146526 0 3.862827 0 0 -0.085581 -0.13579 0 3.837353 0
98
+ C C50 1 0.41723725 0.37533862 0.10525500 1 0 -0.134258 0 3.68219 0 0 -0.18851 0 3.939916 0 0 -0.188348 0 3.953022 0 0 -0.177683 -0.188309 0 3.930782 0
99
+ C C51 1 0.58276117 0.62466409 0.89474882 1 0 -0.134273 0 3.682164 0 0 -0.188521 0 3.939837 0 0 -0.188366 0 3.952966 0 0 -0.177648 -0.188332 0 3.930742 0
100
+ C C52 1 0.29760159 0.25216458 0.98993724 1 0 -0.115713 0 3.627742 0 0 -0.122781 0 3.870047 0 0 -0.128073 0 3.884116 0 0 -0.087749 -0.119109 0 3.860366 0
101
+ C C53 1 0.70240303 0.74783800 0.01006349 1 0 -0.115763 0 3.627895 0 0 -0.122761 0 3.870147 0 0 -0.128059 0 3.884228 0 0 -0.08775 -0.1191 0 3.860467 0
102
+ C C54 1 0.24861588 0.31827978 0.34502998 1 0 0.721618 0 3.763951 0 0 0.663013 0 4.06319 0 0 0.698157 0 4.055884 0 0 0.230142 0.63885 0 4.067465 0
103
+ C C55 1 0.75138289 0.68171606 0.65496881 1 0 0.721772 0 3.763765 0 0 0.663038 0 4.063176 0 0 0.698178 0 4.055875 0 0 0.23019 0.638876 0 4.067454 0
104
+ C C56 1 0.46208312 0.59012077 0.30712199 1 0 0.718402 0 3.75522 0 0 0.657097 0 4.061137 0 0 0.69261 0 4.052859 0 0 0.232798 0.632606 0 4.066453 0
105
+ C C57 1 0.53790508 0.40987751 0.69287607 1 0 0.71809 0 3.755611 0 0 0.656734 0 4.061674 0 0 0.692239 0 4.053423 0 0 0.232667 0.632249 0 4.066974 0
106
+ C C58 1 0.36225758 0.15986100 0.89886060 1 0 0.696549 0 3.811297 0 0 0.639219 0 4.12134 0 0 0.673655 0 4.114354 0 0 0.214979 0.615522 0 4.125143 0
107
+ C C59 1 0.63774704 0.84014158 0.10114013 1 0 0.696673 0 3.811037 0 0 0.639277 0 4.121153 0 0 0.673712 0 4.114163 0 0 0.215025 0.61558 0 4.124956 0
108
+ O O60 1 0.13376594 0.00661430 0.19610877 1 0 -0.652802 0 2.057007 0 0 -0.582461 0 2.310154 0 0 -0.610267 0 2.299256 0 0 -0.310857 -0.562719 0 2.317177 0
109
+ O O61 1 0.86623003 0.99338500 0.80389130 1 0 -0.652798 0 2.05709 0 0 -0.582462 0 2.310219 0 0 -0.61027 0 2.299322 0 0 -0.310848 -0.56272 0 2.317244 0
110
+ O O62 1 0.33047537 0.02521325 0.09722347 1 0 -0.63908 0 2.057468 0 0 -0.563897 0 2.325037 0 0 -0.592591 0 2.309446 0 0 -0.316287 -0.544054 0 2.335436 0
111
+ O O63 1 0.66952929 0.97478936 0.90278009 1 0 -0.639062 0 2.057676 0 0 -0.56386 0 2.325209 0 0 -0.592554 0 2.30962 0 0 -0.316273 -0.544018 0 2.33561 0
112
+ O O64 1 0.38033883 0.31479351 0.36296069 1 0 -0.669434 0 2.156254 0 0 -0.590363 0 2.432343 0 0 -0.619938 0 2.4184 0 0 -0.312114 -0.569216 0 2.441366 0
113
+ O O65 1 0.61966530 0.68520792 0.63703790 1 0 -0.66948 0 2.156065 0 0 -0.590373 0 2.43223 0 0 -0.619945 0 2.418294 0 0 -0.312178 -0.569224 0 2.441254 0
114
+ O O66 1 0.15469882 0.27856483 0.41787303 1 0 -0.656614 0 2.069598 0 0 -0.571902 0 2.326671 0 0 -0.601786 0 2.310944 0 0 -0.30575 -0.551018 0 2.337308 0
115
+ O O67 1 0.84529826 0.72143214 0.58212204 1 0 -0.656629 0 2.069537 0 0 -0.571923 0 2.326727 0 0 -0.601793 0 2.310995 0 0 -0.305731 -0.551032 0 2.337352 0
116
+ O O68 1 0.40713289 0.66467231 0.38575794 1 0 -0.671595 0 2.110761 0 0 -0.589439 0 2.3787 0 0 -0.619183 0 2.362956 0 0 -0.310121 -0.568487 0 2.389524 0
117
+ O O69 1 0.59286003 0.33532473 0.61423761 1 0 -0.671476 0 2.110642 0 0 -0.589313 0 2.378631 0 0 -0.61905 0 2.362892 0 0 -0.310112 -0.56836 0 2.389448 0
118
+ O O70 1 0.60309744 0.61382846 0.32198370 1 0 -0.656342 0 2.073663 0 0 -0.579272 0 2.341865 0 0 -0.606947 0 2.324728 0 0 -0.305281 -0.559937 0 2.353343 0
119
+ O O71 1 0.39689662 0.38617656 0.67801630 1 0 -0.656174 0 2.074009 0 0 -0.579029 0 2.342185 0 0 -0.606702 0 2.325061 0 0 -0.305185 -0.559691 0 2.353656 0
120
+ O O72 1 0.50819294 0.21342936 0.91693855 1 0 -0.654573 0 2.047812 0 0 -0.576866 0 2.322559 0 0 -0.606253 0 2.305518 0 0 -0.331125 -0.556161 0 2.333977 0
121
+ O O73 1 0.49181524 0.78656873 0.08307300 1 0 -0.654609 0 2.047769 0 0 -0.576843 0 2.3225 0 0 -0.606228 0 2.305452 0 0 -0.331111 -0.556135 0 2.333916 0
122
+ O O74 1 0.27154329 0.04375804 0.80890738 1 0 -0.647993 0 1.943153 0 0 -0.587949 0 2.165934 0 0 -0.61279 0 2.153888 0 0 -0.320802 -0.569206 0 2.173801 0
123
+ O O75 1 0.72846011 0.95624680 0.19109083 1 0 -0.648041 0 1.943048 0 0 -0.587996 0 2.165888 0 0 -0.612837 0 2.153839 0 0 -0.320832 -0.569253 0 2.173756 0
124
+ O O76 1 0.30460517 0.05003151 0.47614899 1 0 -1.026537 0 1.967128 0 0 -0.915935 0 2.287788 0 0 -0.950968 0 2.242647 0 0 -0.566981 -0.890642 0 2.31911 0
125
+ O O77 1 0.69539852 0.94996880 0.52385027 1 0 -1.026564 0 1.967118 0 0 -0.915905 0 2.287721 0 0 -0.950943 0 2.242585 0 0 -0.566977 -0.890611 0 2.319041 0
126
+ O O78 1 0.21510192 0.74929770 0.23332333 1 0 -0.97537 0 1.836895 0 0 -0.883018 0 2.116892 0 0 -0.9158 0 2.078145 0 0 -0.59583 -0.859091 0 2.143197 0
127
+ O O79 1 0.78490014 0.25070377 0.76667597 1 0 -0.975453 0 1.836842 0 0 -0.883108 0 2.116844 0 0 -0.915891 0 2.078094 0 0 -0.595875 -0.859183 0 2.143151 0
128
+ O O80 1 0.55400676 0.03987888 0.34582478 1 0 -0.992382 0 1.917927 0 0 -0.885263 0 2.199811 0 0 -0.919859 0 2.159907 0 0 -0.573529 -0.860312 0 2.2282 0
129
+ O O81 1 0.44599876 0.96012596 0.65417649 1 0 -0.992333 0 1.917851 0 0 -0.885237 0 2.199757 0 0 -0.919831 0 2.159851 0 0 -0.57349 -0.860281 0 2.228142 0
130
+ O O82 1 0.09255355 0.71794176 0.47892269 1 0 -0.844388 0 1.814533 0 0 -0.787357 0 1.988625 0 0 -0.805834 0 1.953539 0 0 -0.587383 -0.774413 0 2.014299 0
131
+ O O83 1 0.90744904 0.28206089 0.52108158 1 0 -0.844322 0 1.81459 0 0 -0.787267 0 1.988706 0 0 -0.805752 0 1.953611 0 0 -0.587339 -0.774322 0 2.014385 0
132
+ O O84 1 0.92944161 0.87271045 0.34305922 1 0 -0.999137 0 1.873427 0 0 -0.897274 0 2.181188 0 0 -0.930316 0 2.138275 0 0 -0.592842 -0.873566 0 2.211428 0
133
+ O O85 1 0.07055924 0.12728537 0.65693980 1 0 -0.999104 0 1.873363 0 0 -0.897249 0 2.181138 0 0 -0.930293 0 2.138221 0 0 -0.592879 -0.873542 0 2.211381 0
134
+ O O86 1 0.69474968 0.36947845 0.36349979 1 0 -0.811651 0 1.840229 0 0 -0.757239 0 2.02216 0 0 -0.775926 0 1.993704 0 0 -0.550544 -0.743827 0 2.042667 0
135
+ O O87 1 0.30524850 0.63051854 0.63649915 1 0 -0.811775 0 1.839994 0 0 -0.757362 0 2.021952 0 0 -0.776042 0 1.993497 0 0 -0.550608 -0.743943 0 2.042471 0
qmof_database/relaxed_structures/qmof-2e1bdda.cif ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6(C2O)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.54044386
5
+ _cell_length_b 15.38573966
6
+ _cell_length_c 15.38061745
7
+ _cell_angle_alpha 90.16443411
8
+ _cell_angle_beta 82.98780631
9
+ _cell_angle_gamma 82.88486863
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6(C2O)6
12
+ _chemical_formula_sum 'Zn4 H24 C48 O24'
13
+ _cell_volume 1291.05948799
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.27093568 0.00444842 0.50628665 1 1.298244 0 0.691948 0.898545 0 2.328642 0
35
+ Zn Zn1 1 0.75060501 0.97772478 0.48447416 1 1.278322 0 0.688703 0.888996 0 2.28111 0
36
+ Zn Zn2 1 0.74934634 0.48363811 0.97848039 1 1.279603 0 0.688361 0.888785 0 2.281997 0
37
+ Zn Zn3 1 0.26954125 0.50621247 0.00517012 1 1.298997 0 0.692197 0.900132 0 2.326202 0
38
+ H H4 1 0.27133620 0.73177593 0.05052797 1 0.062632 0 0.095695 0.105035 0 1.036852 0
39
+ H H5 1 0.97693288 0.86553293 0.06025969 1 0.04536 0 0.098438 0.094869 0 1.025487 0
40
+ H H6 1 0.30682547 0.96239218 0.27249421 1 0.062735 0 0.096933 0.109309 0 1.025337 0
41
+ H H7 1 0.00282144 0.98398480 0.16854762 1 0.103855 0 0.101126 0.105577 0 1.006999 0
42
+ H H8 1 0.30577813 0.27215014 0.96267350 1 0.082723 0 0.096249 0.108638 0 1.025438 0
43
+ H H9 1 0.00273444 0.16807275 0.98429034 1 0.100136 0 0.100817 0.105017 0 1.006151 0
44
+ H H10 1 0.27134221 0.04997049 0.73214585 1 0.054526 0 0.095569 0.105554 0 1.036823 0
45
+ H H11 1 0.97750255 0.05962436 0.86587813 1 0.039473 0 0.098277 0.09455 0 1.025111 0
46
+ H H12 1 0.06599669 0.46141960 0.23532113 1 0.091159 0 0.093798 0.099621 0 1.075018 0
47
+ H H13 1 0.75704924 0.47877937 0.36356871 1 0.068335 0 0.104254 0.104897 0 0.984235 0
48
+ H H14 1 0.06646348 0.23503616 0.46182627 1 0.101727 0 0.093826 0.099851 0 1.07409 0
49
+ H H15 1 0.75737259 0.36338883 0.47905708 1 0.066328 0 0.104223 0.104578 0 0.9843 0
50
+ H H16 1 0.69960711 0.71057062 0.93885910 1 0.069904 0 0.09372 0.099396 0 1.043714 0
51
+ H H17 1 0.96758072 0.82556519 0.94100890 1 0.063823 0 0.09831 0.096314 0 1.033291 0
52
+ H H18 1 0.69991573 0.93800980 0.71142267 1 0.046876 0 0.093817 0.099941 0 1.044412 0
53
+ H H19 1 0.96783298 0.93986270 0.82665381 1 0.03887 0 0.097793 0.094723 0 1.031622 0
54
+ H H20 1 0.00608434 0.79075396 0.36003591 1 0.655241 0 0.316377 0.363963 0 0.936522 0
55
+ H H21 1 0.99994588 0.58009950 0.15654882 1 0.654588 0 0.311757 0.34565 0 0.962692 0
56
+ H H22 1 0.99921428 0.15587803 0.58072789 1 0.609682 0 0.311759 0.34548 0 0.963099 0
57
+ H H23 1 0.00415334 0.35969314 0.79114411 1 0.652357 0 0.316381 0.363691 0 0.937126 0
58
+ H H24 1 0.82159118 0.10175899 0.31000445 1 0.63159 0 0.311541 0.356717 0 0.957883 0
59
+ H H25 1 0.82176474 0.30958373 0.10265571 1 0.639905 0 0.311765 0.357696 0 0.955216 0
60
+ H H26 1 0.04464289 0.80763320 0.60195083 1 0.65287 0 0.315946 0.361318 0 0.930038 0
61
+ H H27 1 0.04407160 0.60181474 0.80800170 1 0.647858 0 0.31619 0.361619 0 0.929524 0
62
+ C C28 1 0.41299240 0.87484589 0.61162011 1 1.483135 0 0.226974 0.629377 0 4.081426 0
63
+ C C29 1 0.62742259 0.87837394 0.36289794 1 1.462667 0 0.221213 0.620179 0 4.093006 0
64
+ C C30 1 0.43730965 0.12257201 0.38879875 1 1.4576 0 0.2267 0.623531 0 4.067633 0
65
+ C C31 1 0.63246119 0.09404596 0.61593929 1 1.44172 0 0.228252 0.629951 0 4.055436 0
66
+ C C32 1 0.43714657 0.38835665 0.12311922 1 1.46116 0 0.226524 0.623284 0 4.065908 0
67
+ C C33 1 0.63263335 0.61538899 0.09470714 1 1.443217 0 0.227966 0.630398 0 4.054606 0
68
+ C C34 1 0.41288855 0.61107423 0.87539819 1 1.48791 0 0.226931 0.629531 0 4.083659 0
69
+ C C35 1 0.62645935 0.36232828 0.87891098 1 1.463189 0 0.221824 0.621498 0 4.089764 0
70
+ C C36 1 0.63930520 0.68946760 0.15476945 1 0.008371 0 -0.032213 -0.223495 0 3.943093 0
71
+ C C37 1 0.45756317 0.76626178 0.15942411 1 0.028041 0 -0.004459 0.072193 0 3.958488 0
72
+ C C38 1 0.82363652 0.68328915 0.20987905 1 0.578754 0 0.101112 0.225965 0 4.022425 0
73
+ C C39 1 0.28006910 0.78105381 0.10031493 1 0.001598 0 -0.102055 -0.141347 0 3.991211 0
74
+ C C40 1 0.11585576 0.85681661 0.10491370 1 -0.049243 0 -0.097942 -0.08811 0 4.052271 0
75
+ C C41 1 0.63942748 0.81957619 0.28630719 1 0.053175 0 -0.029738 -0.218401 0 3.968334 0
76
+ C C42 1 0.82601390 0.74929725 0.27572583 1 0.603087 0 0.099812 0.226959 0 4.036387 0
77
+ C C43 1 0.46171360 0.83233418 0.22499178 1 -0.020877 0 -0.006041 0.065646 0 3.983823 0
78
+ C C44 1 0.29760303 0.91072574 0.22524266 1 -0.051336 0 -0.100932 -0.132866 0 3.982546 0
79
+ C C45 1 0.12678459 0.92297953 0.16676288 1 -0.036167 0 -0.097187 -0.082882 0 4.042911 0
80
+ C C46 1 0.63833534 0.28580283 0.82001739 1 -0.003196 0 -0.030601 -0.218765 0 3.968246 0
81
+ C C47 1 0.46099890 0.22448082 0.83273941 1 0.005345 0 -0.005906 0.065327 0 3.984765 0
82
+ C C48 1 0.82454783 0.27531703 0.74969812 1 0.620804 0 0.098426 0.225017 0 4.036971 0
83
+ C C49 1 0.29695869 0.22476752 0.91107198 1 -0.049065 0 -0.100111 -0.131966 0 3.980158 0
84
+ C C50 1 0.12662649 0.16623588 0.92331548 1 -0.038548 0 -0.096618 -0.081842 0 4.040117 0
85
+ C C51 1 0.63867208 0.15423351 0.68994489 1 0.000966 0 -0.032758 -0.224544 0 3.946614 0
86
+ C C52 1 0.82247907 0.20942939 0.68371756 1 0.586572 0 0.101286 0.225918 0 4.024895 0
87
+ C C53 1 0.45705906 0.15888452 0.76667235 1 0.029967 0 -0.003787 0.073738 0 3.958137 0
88
+ C C54 1 0.27998642 0.09975244 0.78143001 1 -0.021562 0 -0.101682 -0.142266 0 3.990252 0
89
+ C C55 1 0.11603252 0.10431771 0.85717459 1 -0.022602 0 -0.098323 -0.088135 0 4.053 0
90
+ C C56 1 0.43653936 0.32801551 0.19739784 1 -5e-05 0 -0.030424 -0.223203 0 3.949297 0
91
+ C C57 1 0.24283967 0.33554000 0.27014298 1 -0.02193 0 -0.005827 0.070649 0 3.973622 0
92
+ C C58 1 0.63649024 0.26249659 0.19711204 1 0.5464 0 0.10044 0.226767 0 4.018479 0
93
+ C C59 1 0.06290672 0.40965914 0.28268042 1 -0.016285 0 -0.103787 -0.139276 0 3.991931 0
94
+ C C60 1 0.88892329 0.41969305 0.35556095 1 -0.103546 0 -0.094303 -0.080294 0 4.044723 0
95
+ C C61 1 0.43665746 0.19689370 0.32848694 1 0.010432 0 -0.030107 -0.224185 0 3.949263 0
96
+ C C62 1 0.63645185 0.19648785 0.26302397 1 0.631103 0 0.099992 0.227212 0 4.016925 0
97
+ C C63 1 0.24301015 0.26975853 0.33595132 1 0.064226 0 -0.005801 0.071698 0 3.972763 0
98
+ C C64 1 0.06323662 0.28238585 0.41003121 1 -0.001532 0 -0.103999 -0.139705 0 3.991032 0
99
+ C C65 1 0.88910546 0.35532381 0.41998378 1 -0.023888 0 -0.093554 -0.079028 0 4.044074 0
100
+ C C66 1 0.39550559 0.68558095 0.81552714 1 0.011177 0 -0.03151 -0.22113 0 3.968778 0
101
+ C C67 1 0.55111965 0.75340747 0.81973660 1 0.085318 0 -0.004025 0.071513 0 3.979593 0
102
+ C C68 1 0.22664700 0.68868589 0.75498826 1 0.602358 0 0.09902 0.22544 0 4.029764 0
103
+ C C69 1 0.69915588 0.75925544 0.88794493 1 -0.057152 0 -0.101349 -0.13496 0 3.995645 0
104
+ C C70 1 0.84800963 0.82455543 0.88999460 1 0.002845 0 -0.098939 -0.089502 0 4.05281 0
105
+ C C71 1 0.39553575 0.81498525 0.68614999 1 0.077585 0 -0.032062 -0.223257 0 3.970031 0
106
+ C C72 1 0.22671412 0.75454881 0.68909927 1 0.511686 0 0.099064 0.225774 0 4.028147 0
107
+ C C73 1 0.55114215 0.81904837 0.75411307 1 -0.041724 0 -0.003782 0.073615 0 3.976977 0
108
+ C C74 1 0.69928419 0.88709794 0.76009526 1 -0.035038 0 -0.10059 -0.136572 0 3.993673 0
109
+ C C75 1 0.84811239 0.88899847 0.82552245 1 -0.040461 0 -0.098398 -0.084151 0 4.047494 0
110
+ O O76 1 0.20838766 0.90729219 0.58294819 1 -1.13786 0 -0.315031 -0.55167 0 2.313326 0
111
+ O O77 1 0.62135536 0.89287962 0.57816932 1 -1.164884 0 -0.297744 -0.535089 0 2.358404 0
112
+ O O78 1 0.83520451 0.88852126 0.39216947 1 -1.129461 0 -0.312368 -0.538869 0 2.309419 0
113
+ O O79 1 0.42396224 0.91566844 0.40001449 1 -1.168646 0 -0.303988 -0.555956 0 2.349331 0
114
+ O O80 1 0.64520172 0.07815801 0.39910864 1 -1.172531 0 -0.308093 -0.567649 0 2.36065 0
115
+ O O81 1 0.23299572 0.10196664 0.42809728 1 -1.136229 0 -0.307287 -0.515825 0 2.335787 0
116
+ O O82 1 0.43158092 0.07234216 0.59746448 1 -1.168295 0 -0.292855 -0.535864 0 2.40618 0
117
+ O O83 1 0.84094505 0.06363814 0.56798812 1 -1.151397 0 -0.319063 -0.573216 0 2.350404 0
118
+ O O84 1 0.64500810 0.39852201 0.07878713 1 -1.1701 0 -0.307735 -0.567464 0 2.362379 0
119
+ O O85 1 0.23279818 0.42785071 0.10248529 1 -1.134387 0 -0.307383 -0.516133 0 2.336945 0
120
+ O O86 1 0.43150865 0.59702275 0.07313235 1 -1.169132 0 -0.292592 -0.535806 0 2.404747 0
121
+ O O87 1 0.84087753 0.56721886 0.06430220 1 -1.154317 0 -0.31915 -0.574674 0 2.350149 0
122
+ O O88 1 0.20817869 0.58267081 0.90777664 1 -1.14196 0 -0.314603 -0.5519 0 2.316058 0
123
+ O O89 1 0.62123488 0.57745498 0.89352942 1 -1.163414 0 -0.297585 -0.534838 0 2.358118 0
124
+ O O90 1 0.83432091 0.39144723 0.88910087 1 -1.131204 0 -0.313075 -0.540073 0 2.307173 0
125
+ O O91 1 0.42319975 0.39955502 0.91626053 1 -1.16851 0 -0.303862 -0.556738 0 2.34592 0
126
+ O O92 1 0.01134539 0.73613048 0.32472749 1 -1.137636 0 -0.331128 -0.394112 0 2.296189 0
127
+ O O93 1 0.00425819 0.61642074 0.20914351 1 -1.152915 0 -0.327472 -0.381812 0 2.363628 0
128
+ O O94 1 0.00285057 0.20866193 0.61685502 1 -1.103773 0 -0.327459 -0.381431 0 2.36467 0
129
+ O O95 1 0.00931530 0.32442081 0.73649472 1 -1.136078 0 -0.330476 -0.392738 0 2.295245 0
130
+ O O96 1 0.83580230 0.13631675 0.25512236 1 -1.126226 0 -0.333035 -0.400989 0 2.316147 0
131
+ O O97 1 0.83610310 0.25467246 0.13718020 1 -1.13558 0 -0.333351 -0.401795 0 2.315201 0
132
+ O O98 1 0.06102789 0.75127840 0.63235005 1 -1.14072 0 -0.333702 -0.393539 0 2.306586 0
133
+ O O99 1 0.06079799 0.63213623 0.75161952 1 -1.128674 0 -0.333455 -0.393582 0 2.308962 0
qmof_database/relaxed_structures/qmof-2fffa21.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH14(C3O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.83365212
5
+ _cell_length_b 7.08960298
6
+ _cell_length_c 12.35066703
7
+ _cell_angle_alpha 88.22476292
8
+ _cell_angle_beta 83.80790538
9
+ _cell_angle_gamma 73.26839307
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH14(C3O4)2
12
+ _chemical_formula_sum 'Sr2 H28 C12 O16'
13
+ _cell_volume 569.68806515
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 0.93786934 0.27353979 0.92005200 1 0 1.6104 0 1.135571 0 0 1.4601 0 1.512728 0 0 1.500263 0 1.465733 0 0 0.969288 1.430371 0 1.546236 0
49
+ Sr Sr1 1 0.06213062 0.72646003 0.07994806 1 0 1.610396 0 1.135543 0 0 1.460112 0 1.512669 0 0 1.500273 0 1.465677 0 0 0.969286 1.430384 0 1.546176 0
50
+ H H2 1 0.37949002 0.57418163 0.59113211 1 0 0.146869 0 0.936263 0 0 0.164609 0 0.994536 0 0 0.167469 0 0.993095 0 0 0.101311 0.162488 0 0.995665 0
51
+ H H3 1 0.62051141 0.42581820 0.40886786 1 0 0.146815 0 0.936267 0 0 0.164584 0 0.994512 0 0 0.167445 0 0.99307 0 0 0.10131 0.162464 0 0.99564 0
52
+ H H4 1 0.36440746 0.74745086 0.69631794 1 0 0.151065 0 0.940705 0 0 0.169091 0 0.999719 0 0 0.171515 0 0.999585 0 0 0.107237 0.167312 0 0.999911 0
53
+ H H5 1 0.63559352 0.25255044 0.30368204 1 0 0.151038 0 0.940673 0 0 0.169063 0 0.999701 0 0 0.171487 0 0.999567 0 0 0.107238 0.167284 0 0.999893 0
54
+ H H6 1 0.26694303 0.54314895 0.72678599 1 0 0.152231 0 0.955555 0 0 0.16885 0 1.017659 0 0 0.171686 0 1.016922 0 0 0.110901 0.166769 0 1.018312 0
55
+ H H7 1 0.73305930 0.45684794 0.27321318 1 0 0.152251 0 0.955558 0 0 0.168879 0 1.017659 0 0 0.171717 0 1.01692 0 0 0.110917 0.166798 0 1.018313 0
56
+ H H8 1 0.29651888 0.13834264 0.26290765 1 0 0.15198 0 0.947012 0 0 0.170994 0 1.005834 0 0 0.174 0 1.004365 0 0 0.106278 0.168804 0 1.006993 0
57
+ H H9 1 0.70347961 0.86165716 0.73709250 1 0 0.151939 0 0.947044 0 0 0.170953 0 1.00588 0 0 0.173962 0 1.004408 0 0 0.106262 0.168763 0 1.00704 0
58
+ H H10 1 0.06501303 0.08864496 0.31044631 1 0 0.136459 0 0.949277 0 0 0.156159 0 1.007503 0 0 0.158279 0 1.007326 0 0 0.101868 0.154587 0 1.007717 0
59
+ H H11 1 0.93498751 0.91135781 0.68955447 1 0 0.136431 0 0.949292 0 0 0.156135 0 1.007522 0 0 0.158255 0 1.007344 0 0 0.101875 0.154564 0 1.007736 0
60
+ H H12 1 0.08073300 0.33808103 0.31031723 1 0 0.128502 0 0.965378 0 0 0.145168 0 1.029033 0 0 0.147273 0 1.029011 0 0 0.097754 0.143596 0 1.02914 0
61
+ H H13 1 0.91926766 0.66192618 0.68968508 1 0 0.128482 0 0.965471 0 0 0.145173 0 1.029102 0 0 0.147279 0 1.02908 0 0 0.097758 0.143611 0 1.029199 0
62
+ H H14 1 0.05600798 0.15388278 0.51198659 1 0 0.131393 0 0.952017 0 0 0.152054 0 1.008319 0 0 0.15439 0 1.007649 0 0 0.097194 0.150335 0 1.008887 0
63
+ H H15 1 0.94399052 0.84611702 0.48801357 1 0 0.131326 0 0.951983 0 0 0.15199 0 1.008293 0 0 0.154324 0 1.007624 0 0 0.097164 0.15027 0 1.008863 0
64
+ H H16 1 0.32754201 0.03735794 0.48720408 1 0 0.148812 0 0.950962 0 0 0.164848 0 1.013081 0 0 0.168001 0 1.011619 0 0 0.100518 0.162568 0 1.014171 0
65
+ H H17 1 0.67245648 0.96264187 0.51279527 1 0 0.148796 0 0.950958 0 0 0.164829 0 1.013086 0 0 0.167982 0 1.011624 0 0 0.100516 0.162549 0 1.014175 0
66
+ H H18 1 0.23065634 0.29764254 0.49364515 1 0 0.144696 0 0.936154 0 0 0.165044 0 0.994062 0 0 0.167457 0 0.993633 0 0 0.102879 0.163318 0 0.994395 0
67
+ H H19 1 0.76934362 0.70235727 0.50635410 1 0 0.144679 0 0.936163 0 0 0.165022 0 0.99408 0 0 0.167435 0 0.993649 0 0 0.102874 0.163297 0 0.994412 0
68
+ H H20 1 0.87533039 0.31680774 0.66649297 1 0 0.391322 0 0.918911 0 0 0.358536 0 0.999598 0 0 0.372144 0 0.981829 0 0 0.298213 0.349041 0 1.008764 0
69
+ H H21 1 0.12467048 0.68318913 0.33350791 1 0 0.391296 0 0.91892 0 0 0.35852 0 0.999599 0 0 0.372128 0 0.981848 0 0 0.298182 0.349024 0 1.008766 0
70
+ H H22 1 0.38014929 0.12522583 0.81542770 1 0 0.415727 0 0.896314 0 0 0.378854 0 0.969698 0 0 0.391146 0 0.951996 0 0 0.291192 0.370175 0 0.982164 0
71
+ H H23 1 0.61985113 0.87477251 0.18457237 1 0 0.41574 0 0.896297 0 0 0.378864 0 0.969686 0 0 0.391157 0 0.951982 0 0 0.291192 0.370185 0 0.982151 0
72
+ H H24 1 0.43126194 0.18788804 0.93406447 1 0 0.428224 0 0.864988 0 0 0.398762 0 0.925663 0 0 0.40953 0 0.909846 0 0 0.30573 0.391111 0 0.936894 0
73
+ H H25 1 0.56873701 0.81211029 0.06593568 1 0 0.428192 0 0.865036 0 0 0.398724 0 0.92572 0 0 0.409493 0 0.909901 0 0 0.305704 0.391073 0 0.936951 0
74
+ H H26 1 0.61525145 0.11440181 0.06467802 1 0 0.425146 0 0.877521 0 0 0.393476 0 0.94237 0 0 0.404561 0 0.926294 0 0 0.298995 0.385582 0 0.953814 0
75
+ H H27 1 0.38474896 0.88559653 0.93532204 1 0 0.425135 0 0.877531 0 0 0.393444 0 0.942403 0 0 0.404528 0 0.926329 0 0 0.29899 0.38555 0 0.953847 0
76
+ H H28 1 0.52120221 0.34626556 0.08978564 1 0 0.42399 0 0.870694 0 0 0.393516 0 0.933012 0 0 0.404076 0 0.91766 0 0 0.30446 0.386002 0 0.94392 0
77
+ H H29 1 0.47880069 0.65373428 0.91021424 1 0 0.423984 0 0.870699 0 0 0.393505 0 0.933024 0 0 0.404065 0 0.917672 0 0 0.304454 0.385991 0 0.943932 0
78
+ C C30 1 0.59122520 0.47501547 0.71285755 1 0 0.78309 0 3.746185 0 0 0.738927 0 4.04676 0 0 0.773128 0 4.036644 0 0 0.247123 0.715575 0 4.05306 0
79
+ C C31 1 0.40877872 0.52498585 0.28714224 1 0 0.783336 0 3.745858 0 0 0.739094 0 4.046563 0 0 0.773297 0 4.03644 0 0 0.247282 0.715738 0 4.05287 0
80
+ C C32 1 0.38795554 0.59108210 0.67813534 1 0 -0.474298 0 3.633668 0 0 -0.550296 0 3.863865 0 0 -0.558437 0 3.8662 0 0 -0.240751 -0.544478 0 3.86232 0
81
+ C C33 1 0.61204351 0.40892066 0.32186311 1 0 -0.474253 0 3.633598 0 0 -0.550254 0 3.863804 0 0 -0.558398 0 3.866135 0 0 -0.240766 -0.544436 0 3.86226 0
82
+ C C34 1 0.06454339 0.22198645 0.15282336 1 0 0.795027 0 3.837581 0 0 0.754545 0 4.127456 0 0 0.788829 0 4.117248 0 0 0.226799 0.7311 0 4.133663 0
83
+ C C35 1 0.93545613 0.77801485 0.84717833 1 0 0.795127 0 3.837537 0 0 0.754618 0 4.127481 0 0 0.788902 0 4.117273 0 0 0.226808 0.731174 0 4.133685 0
84
+ C C36 1 0.12863490 0.19793595 0.26646227 1 0 -0.46942 0 3.647727 0 0 -0.545412 0 3.881552 0 0 -0.552796 0 3.883914 0 0 -0.242233 -0.540103 0 3.879956 0
85
+ C C37 1 0.87136270 0.80206681 0.73353950 1 0 -0.46935 0 3.647859 0 0 -0.545352 0 3.881684 0 0 -0.552737 0 3.884045 0 0 -0.242234 -0.540051 0 3.880081 0
86
+ C C38 1 0.22600869 0.16058911 0.64912128 1 0 0.75997 0 3.815221 0 0 0.717497 0 4.113701 0 0 0.750245 0 4.106372 0 0 0.224372 0.695226 0 4.117969 0
87
+ C C39 1 0.77399172 0.83940923 0.35087797 1 0 0.759948 0 3.815256 0 0 0.717474 0 4.113742 0 0 0.750222 0 4.106414 0 0 0.224378 0.695202 0 4.118012 0
88
+ C C40 1 0.20873871 0.15936049 0.52841570 1 0 -0.473504 0 3.654799 0 0 -0.547398 0 3.883015 0 0 -0.55512 0 3.885764 0 0 -0.246847 -0.541886 0 3.881068 0
89
+ C C41 1 0.79126125 0.84063933 0.47158356 1 0 -0.473375 0 3.654727 0 0 -0.54726 0 3.882929 0 0 -0.554984 0 3.885679 0 0 -0.246801 -0.541748 0 3.880981 0
90
+ O O42 1 0.73057937 0.38951219 0.63443740 1 0 -0.571511 0 2.051001 0 0 -0.521301 0 2.267294 0 0 -0.54562 0 2.250963 0 0 -0.323167 -0.504479 0 2.27599 0
91
+ O O43 1 0.26942340 0.61048321 0.36556095 1 0 -0.571575 0 2.050997 0 0 -0.521337 0 2.267304 0 0 -0.545659 0 2.250984 0 0 -0.323191 -0.504514 0 2.276002 0
92
+ O O44 1 0.62437978 0.46426977 0.81121660 1 0 -0.674892 0 1.958194 0 0 -0.61013 0 2.178573 0 0 -0.635124 0 2.168047 0 0 -0.32534 -0.592735 0 2.185531 0
93
+ O O45 1 0.37562367 0.53573302 0.18878077 1 0 -0.675048 0 1.958 0 0 -0.610266 0 2.178434 0 0 -0.635262 0 2.167905 0 0 -0.32544 -0.592868 0 2.185393 0
94
+ O O46 1 0.01538828 0.39229165 0.10846681 1 0 -0.78994 0 1.970082 0 0 -0.723256 0 2.219237 0 0 -0.750642 0 2.206391 0 0 -0.4257 -0.703824 0 2.227604 0
95
+ O O47 1 0.98460875 0.60770814 0.89153424 1 0 -0.789954 0 1.970007 0 0 -0.723256 0 2.21917 0 0 -0.750641 0 2.206323 0 0 -0.42569 -0.703824 0 2.227536 0
96
+ O O48 1 0.06062015 0.07006497 0.10210801 1 0 -0.764322 0 1.982489 0 0 -0.696873 0 2.229127 0 0 -0.724794 0 2.218186 0 0 -0.420559 -0.677138 0 2.236186 0
97
+ O O49 1 0.93938084 0.92993634 0.89789358 1 0 -0.764395 0 1.982474 0 0 -0.696953 0 2.229153 0 0 -0.724873 0 2.21821 0 0 -0.420564 -0.677219 0 2.236211 0
98
+ O O50 1 0.05841584 0.23353957 0.71252704 1 0 -0.717989 0 2.050611 0 0 -0.652305 0 2.290055 0 0 -0.679756 0 2.277637 0 0 -0.365544 -0.633006 0 2.297136 0
99
+ O O51 1 0.94158311 0.76645876 0.28747312 1 0 -0.717975 0 2.050651 0 0 -0.652302 0 2.2901 0 0 -0.679753 0 2.277689 0 0 -0.365535 -0.633003 0 2.297182 0
100
+ O O52 1 0.39919008 0.09616099 0.68432966 1 0 -0.628678 0 1.934401 0 0 -0.571707 0 2.145929 0 0 -0.596464 0 2.137009 0 0 -0.308032 -0.554557 0 2.151687 0
101
+ O O53 1 0.60080988 0.90383882 0.31566960 1 0 -0.628689 0 1.934393 0 0 -0.571719 0 2.145926 0 0 -0.596473 0 2.136997 0 0 -0.308045 -0.554568 0 2.151684 0
102
+ O O54 1 0.59067774 0.24933116 0.03161490 1 0 -0.875711 0 1.819981 0 0 -0.812628 0 1.988973 0 0 -0.833623 0 1.956686 0 0 -0.595451 -0.797642 0 2.011679 0
103
+ O O55 1 0.40932268 0.75066718 0.96838597 1 0 -0.8757 0 1.819999 0 0 -0.812587 0 1.989036 0 0 -0.833583 0 1.956749 0 0 -0.59544 -0.797601 0 2.011741 0
104
+ O O56 1 0.34232084 0.12742953 0.89716868 1 0 -0.884627 0 1.865922 0 0 -0.819719 0 2.0446 0 0 -0.841608 0 2.011019 0 0 -0.598496 -0.804107 0 2.068076 0
105
+ O O57 1 0.65767957 0.87256881 0.10283058 1 0 -0.884608 0 1.86592 0 0 -0.819706 0 2.044614 0 0 -0.841594 0 2.011023 0 0 -0.598476 -0.804095 0 2.068088 0
qmof_database/relaxed_structures/qmof-3619225.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnHgH14C16(S2N3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.88548918
5
+ _cell_length_b 8.88551335
6
+ _cell_length_c 14.15782781
7
+ _cell_angle_alpha 97.02355876
8
+ _cell_angle_beta 97.02305719
9
+ _cell_angle_gamma 91.47250944
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnHgH14C16(S2N3)2
12
+ _chemical_formula_sum 'Zn2 Hg2 H28 C32 S8 N12'
13
+ _cell_volume 1100.14107750
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 0.99998898 0.49999646 0.99999889 1 0 0.995592 0 2.005237 0 0 0.81693 0 2.468184 0 0 0.85853 0 2.420364 0 0 0.731336 0.788627 0 2.500449 0
49
+ Zn Zn1 1 0.50000716 0.00000059 0.50000217 1 0 0.995645 0 2.005286 0 0 0.816958 0 2.468201 0 0 0.858559 0 2.420382 0 0 0.731335 0.788664 0 2.500466 0
50
+ Hg Hg2 1 0.47410035 0.52589603 0.74999988 1 0 0.496802 0 2.212186 0 0 0.37727 0 2.699368 0 0 0.406947 0 2.683921 0 0 0.43477 0.35764 0 2.709268 0
51
+ Hg Hg3 1 0.52588724 0.47409892 0.24999708 1 0 0.496822 0 2.212158 0 0 0.377295 0 2.699332 0 0 0.40697 0 2.683888 0 0 0.434782 0.357664 0 2.709233 0
52
+ H H4 1 0.79076046 0.24295913 0.89241538 1 0 0.070678 0 0.980638 0 0 0.074842 0 1.056543 0 0 0.07642 0 1.056355 0 0 0.102846 0.073684 0 1.056712 0
53
+ H H5 1 0.75704138 0.20923891 0.60757900 1 0 0.070672 0 0.980621 0 0 0.074847 0 1.056533 0 0 0.07643 0 1.05634 0 0 0.102853 0.073687 0 1.05671 0
54
+ H H6 1 0.20923599 0.75703122 0.10757838 1 0 0.070696 0 0.980662 0 0 0.074842 0 1.056592 0 0 0.076432 0 1.056368 0 0 0.102867 0.073695 0 1.056729 0
55
+ H H7 1 0.24296609 0.79076837 0.39242187 1 0 0.070706 0 0.980562 0 0 0.074866 0 1.056489 0 0 0.076444 0 1.0563 0 0 0.102876 0.073708 0 1.056659 0
56
+ H H8 1 0.05135774 0.84431416 0.84733996 1 0 0.103754 0 0.93124 0 0 0.116411 0 0.987974 0 0 0.11853 0 0.98719 0 0 0.106261 0.114842 0 0.988585 0
57
+ H H9 1 0.15568704 0.94865147 0.65266467 1 0 0.103721 0 0.931312 0 0 0.116413 0 0.988005 0 0 0.118535 0 0.987212 0 0 0.106241 0.114845 0 0.988617 0
58
+ H H10 1 0.94865053 0.15568629 0.15266115 1 0 0.103755 0 0.931312 0 0 0.11643 0 0.988014 0 0 0.118556 0 0.987212 0 0 0.106265 0.11486 0 0.988633 0
59
+ H H11 1 0.84431340 0.05135131 0.34733955 1 0 0.103773 0 0.931288 0 0 0.11643 0 0.988019 0 0 0.118553 0 0.987223 0 0 0.106264 0.114861 0 0.988635 0
60
+ H H12 1 0.28180723 0.00205386 0.92459253 1 0 0.088127 0 0.980867 0 0 0.092997 0 1.051234 0 0 0.096139 0 1.050464 0 0 0.091685 0.090774 0 1.051881 0
61
+ H H13 1 0.99795816 0.71819596 0.57541298 1 0 0.08802 0 0.980915 0 0 0.092929 0 1.051256 0 0 0.096062 0 1.050493 0 0 0.091661 0.090706 0 1.0519 0
62
+ H H14 1 0.71819096 0.99794895 0.07540799 1 0 0.088109 0 0.980864 0 0 0.092968 0 1.051249 0 0 0.096112 0 1.050476 0 0 0.091681 0.090747 0 1.051893 0
63
+ H H15 1 0.00204800 0.28180791 0.42459247 1 0 0.088072 0 0.980876 0 0 0.092936 0 1.051265 0 0 0.096062 0 1.050509 0 0 0.091653 0.090713 0 1.051909 0
64
+ H H16 1 0.25145744 0.27556304 0.98699933 1 0 0.068947 0 0.978379 0 0 0.070701 0 1.058828 0 0 0.072922 0 1.057116 0 0 0.100255 0.069061 0 1.060135 0
65
+ H H17 1 0.72444289 0.74853827 0.51300315 1 0 0.068839 0 0.978308 0 0 0.070622 0 1.058765 0 0 0.072845 0 1.057052 0 0 0.100196 0.068987 0 1.06007 0
66
+ H H18 1 0.74853956 0.72443865 0.01299818 1 0 0.068908 0 0.978378 0 0 0.070683 0 1.058824 0 0 0.072905 0 1.05711 0 0 0.100236 0.069044 0 1.060132 0
67
+ H H19 1 0.27555863 0.25146336 0.48700247 1 0 0.069 0 0.978283 0 0 0.070726 0 1.058764 0 0 0.072947 0 1.057053 0 0 0.100239 0.069088 0 1.060071 0
68
+ H H20 1 0.67473357 0.94509917 0.86949976 1 0 0.105437 0 0.958554 0 0 0.128918 0 1.019531 0 0 0.12941 0 1.01995 0 0 0.082908 0.128501 0 1.01928 0
69
+ H H21 1 0.05489586 0.32527048 0.63050110 1 0 0.105393 0 0.9586 0 0 0.12889 0 1.019563 0 0 0.129382 0 1.019982 0 0 0.082901 0.128472 0 1.019311 0
70
+ H H22 1 0.32526950 0.05488770 0.13050060 1 0 0.105381 0 0.958632 0 0 0.128868 0 1.019605 0 0 0.129357 0 1.020026 0 0 0.082886 0.128452 0 1.019354 0
71
+ H H23 1 0.94510709 0.67473685 0.36949731 1 0 0.105458 0 0.958636 0 0 0.128877 0 1.019674 0 0 0.129369 0 1.020092 0 0 0.082875 0.128459 0 1.019423 0
72
+ H H24 1 0.78026890 0.82658420 0.79338296 1 0 0.103237 0 0.988724 0 0 0.120874 0 1.05884 0 0 0.121371 0 1.06015 0 0 0.080822 0.12041 0 1.058013 0
73
+ H H25 1 0.17341328 0.21973557 0.70661820 1 0 0.103189 0 0.988767 0 0 0.120804 0 1.058923 0 0 0.121301 0 1.060233 0 0 0.08078 0.120339 0 1.058095 0
74
+ H H26 1 0.21973243 0.17341293 0.20661029 1 0 0.103166 0 0.98878 0 0 0.120825 0 1.058896 0 0 0.121324 0 1.060204 0 0 0.08081 0.120361 0 1.058066 0
75
+ H H27 1 0.82658733 0.78027062 0.29338347 1 0 0.103176 0 0.988801 0 0 0.120841 0 1.058881 0 0 0.121339 0 1.060193 0 0 0.080815 0.120377 0 1.058053 0
76
+ H H28 1 0.70516908 0.99606011 0.75645529 1 0 0.114938 0 0.968947 0 0 0.136457 0 1.029115 0 0 0.136371 0 1.031364 0 0 0.089333 0.136445 0 1.027611 0
77
+ H H29 1 0.00393472 0.29483325 0.74354407 1 0 0.114961 0 0.968915 0 0 0.136492 0 1.029079 0 0 0.136405 0 1.031327 0 0 0.089319 0.136478 0 1.027575 0
78
+ H H30 1 0.29482882 0.00393702 0.24354617 1 0 0.115007 0 0.968882 0 0 0.136525 0 1.029053 0 0 0.136439 0 1.031301 0 0 0.08933 0.136511 0 1.027552 0
79
+ H H31 1 0.99606800 0.70516953 0.25645397 1 0 0.114993 0 0.968859 0 0 0.136494 0 1.029041 0 0 0.136408 0 1.031289 0 0 0.08933 0.136484 0 1.02753 0
80
+ C C32 1 0.89735652 0.18446227 0.89907782 1 0 0.062775 0 3.665905 0 0 0.027783 0 3.907857 0 0 0.03304 0 3.926613 0 0 0.040016 0.024487 0 3.895081 0
81
+ C C33 1 0.81553924 0.10264331 0.60091974 1 0 0.062888 0 3.666002 0 0 0.027801 0 3.908023 0 0 0.033057 0 3.92678 0 0 0.040021 0.024511 0 3.895229 0
82
+ C C34 1 0.10264366 0.81553486 0.10091817 1 0 0.062885 0 3.665978 0 0 0.027886 0 3.9079 0 0 0.033144 0 3.926667 0 0 0.040061 0.0246 0 3.895117 0
83
+ C C35 1 0.18446365 0.89736288 0.39907999 1 0 0.062828 0 3.665827 0 0 0.027768 0 3.907836 0 0 0.033027 0 3.926586 0 0 0.039972 0.024471 0 3.895065 0
84
+ C C36 1 0.90135106 0.03085117 0.86376752 1 0 0.10148 0 3.746016 0 0 0.13403 0 3.977977 0 0 0.130303 0 4.003607 0 0 -0.002923 0.1362 0 3.960734 0
85
+ C C37 1 0.96915038 0.09864936 0.63623247 1 0 0.101403 0 3.746013 0 0 0.133958 0 3.97801 0 0 0.13023 0 4.003641 0 0 -0.002946 0.136131 0 3.960766 0
86
+ C C38 1 0.09865122 0.96914254 0.13622978 1 0 0.101291 0 3.746193 0 0 0.133893 0 3.978095 0 0 0.130162 0 4.003728 0 0 -0.002992 0.136059 0 3.960864 0
87
+ C C39 1 0.03085574 0.90135338 0.36376936 1 0 0.101448 0 3.745933 0 0 0.133987 0 3.977945 0 0 0.130258 0 4.003576 0 0 -0.002946 0.136157 0 3.960703 0
88
+ C C40 1 0.04249189 0.96413741 0.87347966 1 0 -0.062337 0 3.677052 0 0 -0.087314 0 3.918436 0 0 -0.085662 0 3.938744 0 0 -0.068199 -0.088044 0 3.90453 0
89
+ C C41 1 0.03586540 0.95751018 0.62652562 1 0 -0.0624 0 3.677133 0 0 -0.087406 0 3.91852 0 0 -0.085755 0 3.938827 0 0 -0.068208 -0.088138 0 3.904615 0
90
+ C C42 1 0.95751180 0.03586195 0.12651961 1 0 -0.062361 0 3.677073 0 0 -0.087363 0 3.918405 0 0 -0.085708 0 3.938717 0 0 -0.068233 -0.088096 0 3.904501 0
91
+ C C43 1 0.96413724 0.04249144 0.37348221 1 0 -0.062411 0 3.677161 0 0 -0.087388 0 3.918543 0 0 -0.085736 0 3.938853 0 0 -0.068202 -0.08812 0 3.904635 0
92
+ C C44 1 0.17057837 0.05136794 0.91708945 1 0 -0.11865 0 3.772851 0 0 -0.1286 0 4.026186 0 0 -0.135479 0 4.048754 0 0 -0.089262 -0.124181 0 4.01098 0
93
+ C C45 1 0.94864343 0.82942216 0.58291625 1 0 -0.118361 0 3.772685 0 0 -0.12834 0 4.026004 0 0 -0.135208 0 4.048576 0 0 -0.089198 -0.123922 0 4.010798 0
94
+ C C46 1 0.82942105 0.94863712 0.08291274 1 0 -0.11858 0 3.7727 0 0 -0.128519 0 4.026018 0 0 -0.1354 0 4.048586 0 0 -0.089257 -0.124101 0 4.010812 0
95
+ C C47 1 0.05136494 0.17058055 0.41709070 1 0 -0.118514 0 3.772738 0 0 -0.12845 0 4.026035 0 0 -0.135315 0 4.048615 0 0 -0.089239 -0.12403 0 4.010825 0
96
+ C C48 1 0.15505366 0.20296117 0.95156794 1 0 0.117016 0 3.714661 0 0 0.0825 0 3.970132 0 0 0.08845 0 3.989526 0 0 0.037538 0.078715 0 3.956913 0
97
+ C C49 1 0.79704750 0.84494574 0.54843653 1 0 0.116996 0 3.714673 0 0 0.082419 0 3.970123 0 0 0.088367 0 3.989519 0 0 0.037568 0.078633 0 3.956905 0
98
+ C C50 1 0.84494571 0.79704277 0.04843205 1 0 0.117006 0 3.714751 0 0 0.082462 0 3.970237 0 0 0.088413 0 3.989631 0 0 0.037537 0.078675 0 3.957019 0
99
+ C C51 1 0.20295973 0.15505698 0.45157034 1 0 0.116942 0 3.714704 0 0 0.08241 0 3.970159 0 0 0.088362 0 3.989547 0 0 0.037539 0.078624 0 3.956939 0
100
+ C C52 1 0.75830560 0.94455169 0.81820792 1 0 -0.336808 0 3.722019 0 0 -0.418155 0 3.950694 0 0 -0.419961 0 3.962927 0 0 -0.247679 -0.416557 0 3.942359 0
101
+ C C53 1 0.05544615 0.24169655 0.68179208 1 0 -0.336715 0 3.721978 0 0 -0.418063 0 3.950641 0 0 -0.419871 0 3.962873 0 0 -0.247614 -0.416468 0 3.942305 0
102
+ C C54 1 0.24169549 0.05544088 0.18178991 1 0 -0.336691 0 3.722083 0 0 -0.418077 0 3.950712 0 0 -0.419883 0 3.962948 0 0 -0.247621 -0.416481 0 3.942379 0
103
+ C C55 1 0.94455787 0.75830963 0.31820704 1 0 -0.336793 0 3.722075 0 0 -0.418093 0 3.950733 0 0 -0.419903 0 3.962969 0 0 -0.24762 -0.416498 0 3.942397 0
104
+ C C56 1 0.83150619 0.53946010 0.78414171 1 0 0.268537 0 3.959473 0 0 0.25249 0 4.261121 0 0 0.272924 0 4.27343 0 0 0.150461 0.238591 0 4.252665 0
105
+ C C57 1 0.46053071 0.16850539 0.71585217 1 0 0.268346 0 3.959712 0 0 0.252308 0 4.261335 0 0 0.272741 0 4.273648 0 0 0.150381 0.23841 0 4.252881 0
106
+ C C58 1 0.16848068 0.46052010 0.21585405 1 0 0.268395 0 3.959377 0 0 0.252343 0 4.261026 0 0 0.272777 0 4.273335 0 0 0.150331 0.238443 0 4.252571 0
107
+ C C59 1 0.53947644 0.83149510 0.28414391 1 0 0.268293 0 3.959567 0 0 0.252242 0 4.26122 0 0 0.272677 0 4.273534 0 0 0.15036 0.238344 0 4.252764 0
108
+ C C60 1 0.37420941 0.68092757 0.56342388 1 0 0.27847 0 3.93935 0 0 0.260789 0 4.240275 0 0 0.280426 0 4.253469 0 0 0.149579 0.247444 0 4.231246 0
109
+ C C61 1 0.31909144 0.62579860 0.93658138 1 0 0.27816 0 3.939464 0 0 0.260467 0 4.240424 0 0 0.280104 0 4.253624 0 0 0.149382 0.247118 0 4.231392 0
110
+ C C62 1 0.62579490 0.31908429 0.43657217 1 0 0.278313 0 3.93974 0 0 0.26062 0 4.240689 0 0 0.280259 0 4.253887 0 0 0.149492 0.247274 0 4.231656 0
111
+ C C63 1 0.68090466 0.37418493 0.06341818 1 0 0.27817 0 3.939646 0 0 0.260465 0 4.240632 0 0 0.280102 0 4.25383 0 0 0.149299 0.247116 0 4.231597 0
112
+ S S64 1 0.72958136 0.53106445 0.67841513 1 0 -0.219608 0 2.232849 0 0 -0.185399 0 2.56695 0 0 -0.202071 0 2.564026 0 0 -0.090852 -0.173971 0 2.568652 0
113
+ S S65 1 0.46892484 0.27041869 0.82158012 1 0 -0.21953 0 2.23301 0 0 -0.185334 0 2.56714 0 0 -0.201986 0 2.564185 0 0 -0.090822 -0.173904 0 2.568837 0
114
+ S S66 1 0.27040959 0.46892935 0.32157918 1 0 -0.219503 0 2.23296 0 0 -0.185301 0 2.567089 0 0 -0.201967 0 2.564155 0 0 -0.090797 -0.173872 0 2.568787 0
115
+ S S67 1 0.53106870 0.72958189 0.17841915 1 0 -0.219461 0 2.233193 0 0 -0.185254 0 2.567313 0 0 -0.201925 0 2.56439 0 0 -0.090823 -0.173827 0 2.569009 0
116
+ S S68 1 0.27349096 0.55151305 0.60501411 1 0 -0.227572 0 2.211775 0 0 -0.190917 0 2.537901 0 0 -0.205495 0 2.531413 0 0 -0.099161 -0.181009 0 2.542108 0
117
+ S S69 1 0.44848637 0.72651675 0.89498175 1 0 -0.227479 0 2.212117 0 0 -0.190812 0 2.538246 0 0 -0.205389 0 2.531764 0 0 -0.099114 -0.180905 0 2.542457 0
118
+ S S70 1 0.72650634 0.44849434 0.39497821 1 0 -0.227514 0 2.212001 0 0 -0.190851 0 2.538138 0 0 -0.205412 0 2.531617 0 0 -0.099124 -0.180944 0 2.542344 0
119
+ S S71 1 0.55149341 0.27348054 0.10501267 1 0 -0.227427 0 2.212069 0 0 -0.190778 0 2.53824 0 0 -0.205364 0 2.531774 0 0 -0.099087 -0.180869 0 2.542447 0
120
+ N N72 1 0.02001994 0.26812665 0.94273724 1 0 -0.319341 0 3.327321 0 0 -0.235014 0 3.584842 0 0 -0.254059 0 3.60444 0 0 -0.323341 -0.222088 0 3.571256 0
121
+ N N73 1 0.73187976 0.97997759 0.55726252 1 0 -0.31937 0 3.327493 0 0 -0.234945 0 3.584967 0 0 -0.253991 0 3.604571 0 0 -0.323317 -0.22202 0 3.571385 0
122
+ N N74 1 0.97997701 0.73187391 0.05725806 1 0 -0.319348 0 3.327439 0 0 -0.235033 0 3.585002 0 0 -0.254079 0 3.604601 0 0 -0.323318 -0.222107 0 3.571418 0
123
+ N N75 1 0.26812748 0.02002514 0.44274151 1 0 -0.319454 0 3.327558 0 0 -0.234995 0 3.584953 0 0 -0.254041 0 3.604554 0 0 -0.323295 -0.22207 0 3.571369 0
124
+ N N76 1 0.90640814 0.54759631 0.85937143 1 0 -0.473906 0 2.887512 0 0 -0.426769 0 3.16507 0 0 -0.444727 0 3.171052 0 0 -0.349771 -0.414678 0 3.160988 0
125
+ N N77 1 0.45240533 0.09359135 0.64062641 1 0 -0.473747 0 2.887651 0 0 -0.426615 0 3.165217 0 0 -0.444575 0 3.171201 0 0 -0.349699 -0.414527 0 3.161139 0
126
+ N N78 1 0.09357239 0.45239303 0.14062172 1 0 -0.473854 0 2.887379 0 0 -0.426711 0 3.164924 0 0 -0.444672 0 3.170906 0 0 -0.349681 -0.414622 0 3.160846 0
127
+ N N79 1 0.54761121 0.90641586 0.35937658 1 0 -0.473807 0 2.88727 0 0 -0.42666 0 3.164823 0 0 -0.444621 0 3.17081 0 0 -0.349687 -0.414569 0 3.160743 0
128
+ N N80 1 0.44443645 0.77300185 0.53203545 1 0 -0.471401 0 2.895957 0 0 -0.423755 0 3.174788 0 0 -0.441632 0 3.18185 0 0 -0.343579 -0.411793 0 3.170047 0
129
+ N N81 1 0.22700202 0.55556759 0.96796768 1 0 -0.471179 0 2.895588 0 0 -0.423512 0 3.174387 0 0 -0.441391 0 3.181455 0 0 -0.343433 -0.411548 0 3.169637 0
130
+ N N82 1 0.55557550 0.22700426 0.46796427 1 0 -0.471266 0 2.895997 0 0 -0.423609 0 3.174816 0 0 -0.44149 0 3.181881 0 0 -0.343517 -0.411646 0 3.17007 0
131
+ N N83 1 0.77298746 0.44441941 0.03202669 1 0 -0.471227 0 2.895774 0 0 -0.423551 0 3.174585 0 0 -0.441429 0 3.181651 0 0 -0.34339 -0.411584 0 3.169835 0
qmof_database/relaxed_structures/qmof-36f1e77.cif ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH18C18S2BrN2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.47234876
5
+ _cell_length_b 12.04691743
6
+ _cell_length_c 12.68552572
7
+ _cell_angle_alpha 111.28151752
8
+ _cell_angle_beta 94.25404337
9
+ _cell_angle_gamma 100.50414268
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH18C18S2BrN2
12
+ _chemical_formula_sum 'Cu2 H36 C36 S4 Br2 N4'
13
+ _cell_volume 895.52346237
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Cu Cu0 1 0.40393996 0.41463294 0.13854758 1 0 0.305068 0.2394 0 2.697342 0
34
+ Cu Cu1 1 0.59606357 0.58536088 0.86144461 1 0 0.305051 0.23943 0 2.697133 0
35
+ H H2 1 0.91469834 0.06239968 0.00972068 1 0 0.096749 0.090562 0 1.021572 0
36
+ H H3 1 0.08530507 0.93759414 0.99027782 1 0 0.096715 0.090504 0 1.021652 0
37
+ H H4 1 0.63739961 0.06098875 0.99831472 1 0 0.098224 0.091164 0 1.014683 0
38
+ H H5 1 0.36260795 0.93901147 0.00168221 1 0 0.098223 0.091188 0 1.014632 0
39
+ H H6 1 0.66186400 0.11744144 0.20077691 1 0 0.102104 0.098902 0 1.002049 0
40
+ H H7 1 0.33814373 0.88255146 0.79921909 1 0 0.102123 0.09891 0 1.002082 0
41
+ H H8 1 0.94349703 0.12517800 0.21202010 1 0 0.101047 0.09034 0 0.996639 0
42
+ H H9 1 0.05651470 0.87482496 0.78797874 1 0 0.101067 0.090363 0 0.99662 0
43
+ H H10 1 0.03824103 0.20476226 0.90623242 1 0 0.102144 0.087726 0 1.002532 0
44
+ H H11 1 0.96176536 0.79522332 0.09376100 1 0 0.102073 0.087594 0 1.002668 0
45
+ H H12 1 0.91960944 0.33238384 0.93191663 1 0 0.096218 0.090345 0 1.054229 0
46
+ H H13 1 0.08042259 0.66761178 0.06808212 1 0 0.096172 0.090365 0 1.054163 0
47
+ H H14 1 0.49109585 0.27360444 0.89005569 1 0 0.086881 0.089579 0 1.052931 0
48
+ H H15 1 0.50894559 0.72642316 0.10996313 1 0 0.086844 0.089551 0 1.052898 0
49
+ H H16 1 0.20219462 0.15041013 0.72681551 1 0 0.0956 0.089709 0 1.03288 0
50
+ H H17 1 0.79780088 0.84962758 0.27322532 1 0 0.095629 0.089726 0 1.032905 0
51
+ H H18 1 0.25761598 0.96569427 0.57050564 1 0 0.096841 0.094589 0 1.020347 0
52
+ H H19 1 0.74232069 0.03432430 0.42953401 1 0 0.096824 0.094568 0 1.020414 0
53
+ H H20 1 0.60342260 0.90284034 0.57993066 1 0 0.095137 0.092136 0 1.027627 0
54
+ H H21 1 0.39648786 0.09715449 0.42008711 1 0 0.095088 0.092101 0 1.027483 0
55
+ H H22 1 0.89134178 0.02667932 0.74324892 1 0 0.096749 0.096229 0 1.023492 0
56
+ H H23 1 0.10860418 0.97330635 0.25674434 1 0 0.096761 0.096264 0 1.023366 0
57
+ H H24 1 0.66748033 0.33507311 0.34582680 1 0 0.104308 0.089601 0 1.002757 0
58
+ H H25 1 0.33252717 0.66492711 0.65417328 1 0 0.104284 0.0896 0 1.002767 0
59
+ H H26 1 0.86792336 0.45607838 0.34314541 1 0 0.108844 0.100863 0 1.019818 0
60
+ H H27 1 0.13208146 0.54392643 0.65684746 1 0 0.108875 0.100916 0 1.019884 0
61
+ H H28 1 0.72793297 0.26457427 0.49151097 1 0 0.098956 0.099977 0 1.027511 0
62
+ H H29 1 0.27208523 0.73542136 0.50848169 1 0 0.098889 0.099897 0 1.027535 0
63
+ H H30 1 0.96817736 0.23816304 0.63827704 1 0 0.093688 0.09273 0 1.025738 0
64
+ H H31 1 0.03185386 0.76181796 0.36169851 1 0 0.093628 0.092568 0 1.025612 0
65
+ H H32 1 0.36168754 0.30103371 0.65038918 1 0 0.08991 0.090295 0 1.049367 0
66
+ H H33 1 0.63833823 0.69894912 0.34958520 1 0 0.090016 0.090504 0 1.049119 0
67
+ H H34 1 0.50998561 0.39090434 0.51654202 1 0 0.0943 0.088094 0 1.046556 0
68
+ H H35 1 0.49002656 0.60909498 0.48343666 1 0 0.094315 0.088292 0 1.046348 0
69
+ H H36 1 0.26753770 0.41208577 0.36632735 1 0 0.088466 0.083016 0 1.062639 0
70
+ H H37 1 0.73245682 0.58791264 0.63366447 1 0 0.088436 0.082919 0 1.062447 0
71
+ C C38 1 0.87033199 0.32371334 0.13122137 1 0 0.26178 0.250902 0 4.042186 0
72
+ C C39 1 0.12967357 0.67628596 0.86878067 1 0 0.261761 0.250972 0 4.042103 0
73
+ C C40 1 0.79547259 0.11356069 0.04497681 1 0 -0.058203 -0.076499 0 3.834699 0
74
+ C C41 1 0.20453698 0.88643679 0.95501926 1 0 -0.058154 -0.076431 0 3.834767 0
75
+ C C42 1 0.81087782 0.15167686 0.17525022 1 0 -0.054889 -0.072754 0 3.811461 0
76
+ C C43 1 0.18912706 0.84832062 0.82474802 1 0 -0.054979 -0.07284 0 3.811593 0
77
+ C C44 1 0.91725786 0.45392859 0.14587831 1 0 0.012442 0.040776 0 4.0262 0
78
+ C C45 1 0.08274258 0.54606524 0.85411297 1 0 0.012395 0.040695 0 4.025934 0
79
+ C C46 1 0.88980169 0.23631992 0.92279496 1 0 -0.054143 -0.107837 0 3.919967 0
80
+ C C47 1 0.11021533 0.76367296 0.07720221 1 0 -0.054027 -0.107805 0 3.919972 0
81
+ C C48 1 0.71173941 0.15945682 0.82570294 1 0 -0.015208 0.093872 0 3.96324 0
82
+ C C49 1 0.28825465 0.84054890 0.17430556 1 0 -0.015242 0.093825 0 3.963426 0
83
+ C C50 1 0.51576518 0.19287197 0.82142309 1 0 -0.095111 -0.124477 0 3.965897 0
84
+ C C51 1 0.48424631 0.80714653 0.17859211 1 0 -0.094894 -0.124075 0 3.965377 0
85
+ C C52 1 0.35336183 0.12309478 0.73010931 1 0 -0.096454 -0.086415 0 4.023082 0
86
+ C C53 1 0.64662709 0.87693380 0.26992102 1 0 -0.096405 -0.086575 0 4.022758 0
87
+ C C54 1 0.38439158 0.01939507 0.64223600 1 0 -0.095179 -0.089609 0 4.01627 0
88
+ C C55 1 0.61556284 0.98061708 0.35779352 1 0 -0.095293 -0.089581 0 4.015739 0
89
+ C C56 1 0.57795768 0.98448430 0.64698869 1 0 -0.09507 -0.080495 0 4.026131 0
90
+ C C57 1 0.42197966 0.01551965 0.35303099 1 0 -0.095272 -0.080816 0 4.025568 0
91
+ C C58 1 0.74050379 0.05440102 0.73870314 1 0 -0.094679 -0.138948 0 3.981075 0
92
+ C C59 1 0.25946130 0.94559010 0.26129675 1 0 -0.094535 -0.138778 0 3.980872 0
93
+ C C60 1 0.83411828 0.35994387 0.33384437 1 0 -0.049757 -0.104353 0 3.91104 0
94
+ C C61 1 0.16588347 0.64005728 0.66615184 1 0 -0.049826 -0.104475 0 3.911411 0
95
+ C C62 1 0.98202716 0.34161855 0.42081524 1 0 -0.015857 0.091586 0 3.961024 0
96
+ C C63 1 0.01797845 0.65838075 0.57918366 1 0 -0.015823 0.091556 0 3.960898 0
97
+ C C64 1 0.89984906 0.29178302 0.49692064 1 0 -0.094866 -0.144219 0 3.980342 0
98
+ C C65 1 0.10015976 0.70821996 0.50306704 1 0 -0.094789 -0.144225 0 3.980332 0
99
+ C C66 1 0.03529535 0.27636058 0.57909566 1 0 -0.097414 -0.078421 0 4.019139 0
100
+ C C67 1 0.96472769 0.72362773 0.42089468 1 0 -0.097388 -0.07812 0 4.019205 0
101
+ C C68 1 0.25532409 0.31162119 0.58580014 1 0 -0.099492 -0.097123 0 4.025227 0
102
+ C C69 1 0.74469937 0.68837537 0.41417887 1 0 -0.099585 -0.097276 0 4.024658 0
103
+ C C70 1 0.33837376 0.36146913 0.50987703 1 0 -0.09786 -0.089363 0 4.016188 0
104
+ C C71 1 0.66163741 0.63852834 0.49011596 1 0 -0.097921 -0.089862 0 4.016291 0
105
+ C C72 1 0.20294476 0.37553109 0.42716841 1 0 -0.092999 -0.123636 0 3.959677 0
106
+ C C73 1 0.79706457 0.62448103 0.57282322 1 0 -0.092959 -0.12332 0 3.95971 0
107
+ S S74 1 0.71314021 0.51664995 0.12374974 1 0 -0.151695 -0.206868 0 2.833883 0
108
+ S S75 1 0.28686296 0.48334297 0.87624134 1 0 -0.151721 -0.206859 0 2.833606 0
109
+ S S76 1 0.17342212 0.53279615 0.18530027 1 0 -0.150528 -0.196261 0 2.802262 0
110
+ S S77 1 0.82657868 0.46719859 0.81469134 1 0 -0.150496 -0.196185 0 2.802086 0
111
+ Br Br78 1 0.33112942 0.21025956 0.11924086 1 0 -0.292526 -0.46109 0 1.532707 0
112
+ Br Br79 1 0.66887552 0.78973425 0.88075848 1 0 -0.292543 -0.461122 0 1.532694 0
113
+ N N80 1 0.84129623 0.23085408 0.03087614 1 0 -0.262272 -0.045253 0 3.677658 0
114
+ N N81 1 0.15872074 0.76914247 0.96911914 1 0 -0.262162 -0.045208 0 3.677916 0
115
+ N N82 1 0.85330493 0.28611334 0.21727466 1 0 -0.261238 -0.048763 0 3.666529 0
116
+ N N83 1 0.14669573 0.71388506 0.78272057 1 0 -0.261173 -0.048757 0 3.666466 0
qmof_database/relaxed_structures/qmof-3b7796c.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_UH22C21(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.87365401
5
+ _cell_length_b 10.17517478
6
+ _cell_length_c 12.31299965
7
+ _cell_angle_alpha 74.62939369
8
+ _cell_angle_beta 69.65604886
9
+ _cell_angle_gamma 74.83116924
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural UH22C21(NO3)2
12
+ _chemical_formula_sum 'U2 H44 C42 N4 O12'
13
+ _cell_volume 987.29343298
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 0.23360259 0.11970228 0.66679253 1 0 2.292655 0 4.191722 0 0 2.32204 0 4.863196 0 0 2.430203 0 4.832538 0 0 2.142226 2.249114 0 4.883336 0
49
+ U U1 1 0.76639287 0.88029950 0.33320872 1 0 2.2928 0 4.191384 0 0 2.321917 0 4.862984 0 0 2.430093 0 4.832295 0 0 2.142126 2.24895 0 4.883137 0
50
+ H H2 1 0.07185209 0.06231454 0.35160440 1 0 0.135772 0 0.939382 0 0 0.149421 0 0.998564 0 0 0.152931 0 0.996546 0 0 0.115029 0.146826 0 1.000082 0
51
+ H H3 1 0.92814720 0.93768618 0.64839531 1 0 0.135787 0 0.939422 0 0 0.149453 0 0.998613 0 0 0.152964 0 0.996591 0 0 0.115037 0.146856 0 1.000131 0
52
+ H H4 1 0.27038919 0.96391498 0.32910043 1 0 0.106435 0 0.933064 0 0 0.122185 0 0.990462 0 0 0.123434 0 0.990902 0 0 0.10566 0.121414 0 0.99003 0
53
+ H H5 1 0.72960966 0.03608783 0.67090219 1 0 0.106416 0 0.933062 0 0 0.122186 0 0.990476 0 0 0.123432 0 0.99092 0 0 0.105642 0.121414 0 0.990045 0
54
+ H H6 1 0.27331393 0.12675539 0.14846130 1 0 0.052278 0 0.935414 0 0 0.072662 0 0.996865 0 0 0.072563 0 0.998314 0 0 0.08626 0.072644 0 0.99606 0
55
+ H H7 1 0.72668799 0.87324429 0.85153880 1 0 0.052251 0 0.935365 0 0 0.072643 0 0.996834 0 0 0.072544 0 0.99828 0 0 0.086241 0.072623 0 0.996033 0
56
+ H H8 1 0.38267122 0.18631676 0.21539014 1 0 0.057306 0 0.93372 0 0 0.077502 0 0.994167 0 0 0.078024 0 0.994537 0 0 0.089118 0.077153 0 0.993826 0
57
+ H H9 1 0.61732904 0.81368500 0.78461072 1 0 0.057279 0 0.933733 0 0 0.077473 0 0.994198 0 0 0.077991 0 0.994574 0 0 0.089111 0.077124 0 0.993856 0
58
+ H H10 1 0.02046102 0.29653748 0.22992957 1 0 0.071559 0 0.944055 0 0 0.091252 0 1.004579 0 0 0.092202 0 1.005454 0 0 0.088218 0.090339 0 1.003974 0
59
+ H H11 1 0.97953947 0.70346323 0.77006903 1 0 0.071545 0 0.944069 0 0 0.091228 0 1.0046 0 0 0.092177 0 1.005473 0 0 0.088216 0.090318 0 1.003993 0
60
+ H H12 1 0.13621151 0.36473934 0.28523965 1 0 0.060978 0 0.946695 0 0 0.080382 0 1.008657 0 0 0.081161 0 1.009299 0 0 0.083672 0.079619 0 1.008606 0
61
+ H H13 1 0.86378898 0.63526137 0.71475895 1 0 0.060986 0 0.946702 0 0 0.080388 0 1.008655 0 0 0.081165 0 1.009297 0 0 0.083681 0.079625 0 1.008607 0
62
+ H H14 1 0.32981761 0.41309158 0.07472549 1 0 0.039193 0 0.956973 0 0 0.057276 0 1.027376 0 0 0.057402 0 1.028155 0 0 0.077177 0.057621 0 1.025777 0
63
+ H H15 1 0.67018310 0.58690809 0.92527329 1 0 0.039186 0 0.956983 0 0 0.05727 0 1.027385 0 0 0.057415 0 1.028143 0 0 0.077169 0.057617 0 1.025787 0
64
+ H H16 1 0.19661394 0.36119454 0.02452620 1 0 0.055468 0 0.94355 0 0 0.075278 0 1.005751 0 0 0.075548 0 1.007379 0 0 0.08318 0.075029 0 1.004716 0
65
+ H H17 1 0.80338580 0.63880410 0.97547305 1 0 0.05547 0 0.943542 0 0 0.075281 0 1.005745 0 0 0.075551 0 1.007376 0 0 0.083181 0.075031 0 1.004713 0
66
+ H H18 1 0.09612224 0.59750508 0.16281253 1 0 0.066719 0 0.946954 0 0 0.086678 0 1.007897 0 0 0.087395 0 1.007864 0 0 0.089335 0.085847 0 1.008455 0
67
+ H H19 1 0.90387946 0.40249563 0.83718658 1 0 0.066709 0 0.946994 0 0 0.086657 0 1.007938 0 0 0.087373 0 1.007905 0 0 0.089328 0.085822 0 1.008495 0
68
+ H H20 1 0.97056961 0.55287841 0.10113934 1 0 0.062281 0 0.942772 0 0 0.082371 0 1.004506 0 0 0.082971 0 1.005445 0 0 0.087226 0.081715 0 1.003945 0
69
+ H H21 1 0.02943111 0.44712126 0.89885944 1 0 0.062293 0 0.942753 0 0 0.082374 0 1.004482 0 0 0.082976 0 1.00542 0 0 0.087228 0.081713 0 1.003922 0
70
+ H H22 1 0.29817192 0.64230881 0.95269447 1 0 0.045104 0 0.954417 0 0 0.0641 0 1.019611 0 0 0.06424 0 1.020657 0 0 0.081154 0.064448 0 1.017939 0
71
+ H H23 1 0.70183022 0.35768982 0.04730418 1 0 0.045093 0 0.954494 0 0 0.064112 0 1.019645 0 0 0.06425 0 1.020695 0 0 0.081158 0.064454 0 1.017978 0
72
+ H H24 1 0.14951096 0.62231360 0.89803764 1 0 0.066073 0 0.946955 0 0 0.084297 0 1.010126 0 0 0.085058 0 1.011385 0 0 0.088692 0.083726 0 1.00938 0
73
+ H H25 1 0.85048975 0.37768608 0.10196114 1 0 0.066115 0 0.946935 0 0 0.084313 0 1.010129 0 0 0.085074 0 1.011387 0 0 0.088682 0.083736 0 1.009385 0
74
+ H H26 1 0.95042925 0.81660703 0.99088416 1 0 0.116467 0 0.914189 0 0 0.132376 0 0.969069 0 0 0.134863 0 0.967835 0 0 0.108186 0.130621 0 0.970029 0
75
+ H H27 1 0.04957169 0.18339162 0.00911722 1 0 0.11649 0 0.914122 0 0 0.132392 0 0.96903 0 0 0.134879 0 0.967796 0 0 0.108193 0.130635 0 0.969986 0
76
+ H H28 1 0.09305903 0.83329448 0.05379726 1 0 0.109391 0 0.936375 0 0 0.124005 0 0.993743 0 0 0.12578 0 0.993127 0 0 0.10467 0.12269 0 0.994463 0
77
+ H H29 1 0.90694454 0.16670311 0.94620288 1 0 0.109394 0 0.936345 0 0 0.124018 0 0.993721 0 0 0.125792 0 0.993105 0 0 0.104686 0.122701 0 0.994437 0
78
+ H H30 1 0.44671338 0.03435769 0.86799717 1 0 0.080713 0 0.969336 0 0 0.087206 0 1.038701 0 0 0.090297 0 1.035147 0 0 0.122757 0.08504 0 1.041014 0
79
+ H H31 1 0.55328493 0.96564200 0.13200302 1 0 0.080731 0 0.969307 0 0 0.087228 0 1.038657 0 0 0.090318 0 1.035103 0 0 0.122764 0.085063 0 1.040973 0
80
+ H H32 1 0.63189515 0.11032045 0.94444905 1 0 0.111261 0 0.947877 0 0 0.122681 0 1.004424 0 0 0.126063 0 1.003543 0 0 0.112452 0.120206 0 1.005293 0
81
+ H H33 1 0.36810436 0.88967923 0.05555084 1 0 0.111257 0 0.947876 0 0 0.122679 0 1.00442 0 0 0.126058 0 1.003546 0 0 0.112448 0.120206 0 1.005285 0
82
+ H H34 1 0.65928419 0.36042575 0.88687926 1 0 0.09888 0 0.971667 0 0 0.112493 0 1.03066 0 0 0.114509 0 1.029735 0 0 0.111741 0.110997 0 1.031419 0
83
+ H H35 1 0.34071532 0.63957393 0.11312063 1 0 0.098904 0 0.971608 0 0 0.112493 0 1.030626 0 0 0.114508 0 1.029704 0 0 0.111764 0.110998 0 1.031382 0
84
+ H H36 1 0.43917501 0.75413498 0.63441022 1 0 0.123009 0 0.933433 0 0 0.13214 0 0.995323 0 0 0.135625 0 0.992742 0 0 0.125451 0.129398 0 0.997346 0
85
+ H H37 1 0.56082593 0.24586366 0.36559035 1 0 0.122995 0 0.933413 0 0 0.132123 0 0.995312 0 0 0.135609 0 0.99273 0 0 0.12544 0.129384 0 0.997331 0
86
+ H H38 1 0.58694688 0.59809651 0.77147172 1 0 0.101249 0 0.967486 0 0 0.113946 0 1.028487 0 0 0.116273 0 1.028295 0 0 0.10814 0.11244 0 1.028333 0
87
+ H H39 1 0.41305165 0.40190214 0.22852945 1 0 0.101263 0 0.967463 0 0 0.113959 0 1.028476 0 0 0.116288 0 1.028282 0 0 0.10814 0.112455 0 1.028317 0
88
+ H H40 1 0.25924907 0.78741260 0.50904872 1 0 0.122394 0 0.951172 0 0 0.134327 0 1.007129 0 0 0.138072 0 1.004382 0 0 0.120974 0.131639 0 1.008911 0
89
+ H H41 1 0.74075142 0.21258812 0.49095069 1 0 0.122346 0 0.951129 0 0 0.13428 0 1.007104 0 0 0.138025 0 1.004357 0 0 0.120945 0.131591 0 1.008882 0
90
+ H H42 1 0.12480026 0.67617401 0.41528279 1 0 0.118569 0 0.962754 0 0 0.129871 0 1.020146 0 0 0.133282 0 1.018766 0 0 0.113939 0.12713 0 1.021838 0
91
+ H H43 1 0.87519903 0.32382671 0.58471774 1 0 0.11854 0 0.962784 0 0 0.129843 0 1.020172 0 0 0.133254 0 1.018791 0 0 0.113925 0.127105 0 1.021861 0
92
+ H H44 1 0.13838814 0.41948399 0.47245593 1 0 0.07859 0 0.973257 0 0 0.085454 0 1.041916 0 0 0.088277 0 1.038798 0 0 0.121816 0.083328 0 1.04401 0
93
+ H H45 1 0.86160852 0.58051778 0.52754584 1 0 0.07857 0 0.97325 0 0 0.085495 0 1.041841 0 0 0.088318 0 1.038723 0 0 0.121843 0.083371 0 1.043933 0
94
+ C C46 1 0.20737157 0.09522782 0.44883942 1 0 0.707238 0 3.777278 0 0 0.667563 0 4.083491 0 0 0.704139 0 4.075613 0 0 0.212432 0.643021 0 4.087476 0
95
+ C C47 1 0.79262487 0.90477500 0.55116218 1 0 0.707286 0 3.77724 0 0 0.667676 0 4.083401 0 0 0.704251 0 4.075525 0 0 0.212483 0.643134 0 4.087373 0
96
+ C C48 1 0.19966062 0.06923963 0.33655259 1 0 -0.274762 0 3.664487 0 0 -0.306264 0 3.902979 0 0 -0.312092 0 3.909699 0 0 -0.159903 -0.302053 0 3.897914 0
97
+ C C49 1 0.80033822 0.93076317 0.66344840 1 0 -0.274761 0 3.664433 0 0 -0.306343 0 3.90303 0 0 -0.312173 0 3.909753 0 0 -0.159882 -0.302122 0 3.897951 0
98
+ C C50 1 0.25954021 0.17264499 0.22386474 1 0 -0.06548 0 3.698775 0 0 -0.108885 0 3.962403 0 0 -0.108282 0 3.976344 0 0 -0.162912 -0.10922 0 3.952739 0
99
+ C C51 1 0.74046028 0.82735573 0.77613630 1 0 -0.065369 0 3.698602 0 0 -0.108802 0 3.962312 0 0 -0.108197 0 3.976247 0 0 -0.162884 -0.109139 0 3.952652 0
100
+ C C52 1 0.14458149 0.31334789 0.21446247 1 0 -0.121034 0 3.687839 0 0 -0.159562 0 3.947815 0 0 -0.161079 0 3.962152 0 0 -0.173689 -0.158394 0 3.938098 0
101
+ C C53 1 0.85541779 0.68665283 0.78553724 1 0 -0.121046 0 3.687864 0 0 -0.159535 0 3.947812 0 0 -0.161048 0 3.962144 0 0 -0.173704 -0.158374 0 3.938103 0
102
+ C C54 1 0.19972740 0.40792472 0.09484312 1 0 -0.104875 0 3.723672 0 0 -0.146835 0 3.99204 0 0 -0.147855 0 4.007904 0 0 -0.170341 -0.146202 0 3.981193 0
103
+ C C55 1 0.80027211 0.59207496 0.90515596 1 0 -0.10487 0 3.723673 0 0 -0.146842 0 3.99202 0 0 -0.147875 0 4.007882 0 0 -0.170321 -0.14621 0 3.981177 0
104
+ C C56 1 0.09933916 0.55491869 0.08826927 1 0 -0.118904 0 3.693529 0 0 -0.15869 0 3.959084 0 0 -0.159614 0 3.973336 0 0 -0.16854 -0.15783 0 3.949478 0
105
+ C C57 1 0.90066275 0.44508098 0.91172921 1 0 -0.118923 0 3.693527 0 0 -0.158673 0 3.959054 0 0 -0.159599 0 3.973312 0 0 -0.168559 -0.157805 0 3.949435 0
106
+ C C58 1 0.16495706 0.65242549 0.97240040 1 0 -0.078937 0 3.696711 0 0 -0.121558 0 3.957805 0 0 -0.122221 0 3.972738 0 0 -0.163902 -0.121174 0 3.947583 0
107
+ C C59 1 0.83504388 0.34757315 0.02759936 1 0 -0.079056 0 3.696785 0 0 -0.121666 0 3.957881 0 0 -0.122331 0 3.972814 0 0 -0.163941 -0.121274 0 3.947648 0
108
+ C C60 1 0.08233729 0.80363740 0.97775835 1 0 -0.261936 0 3.66795 0 0 -0.293399 0 3.90727 0 0 -0.298293 0 3.913505 0 0 -0.160214 -0.290195 0 3.903227 0
109
+ C C61 1 0.91766485 0.19636123 0.02224192 1 0 -0.261859 0 3.667819 0 0 -0.293371 0 3.90721 0 0 -0.298266 0 3.913446 0 0 -0.160209 -0.290164 0 3.90315 0
110
+ C C62 1 0.14939278 0.90421442 0.86795267 1 0 0.686457 0 3.816814 0 0 0.652845 0 4.116059 0 0 0.688805 0 4.108841 0 0 0.205353 0.62847 0 4.119808 0
111
+ C C63 1 0.85060815 0.09578422 0.13204628 1 0 0.686455 0 3.816804 0 0 0.652863 0 4.116046 0 0 0.688825 0 4.108826 0 0 0.205382 0.628488 0 4.119794 0
112
+ C C64 1 0.46448963 0.14130644 0.84340765 1 0 0.148951 0 3.704628 0 0 0.120947 0 3.96699 0 0 0.131072 0 3.981456 0 0 0.063854 0.114437 0 3.956938 0
113
+ C C65 1 0.53550988 0.85869324 0.15659224 1 0 0.148872 0 3.704612 0 0 0.120864 0 3.966975 0 0 0.13099 0 3.981441 0 0 0.063824 0.114352 0 3.956928 0
114
+ C C66 1 0.56629406 0.18495429 0.88687885 1 0 -0.117991 0 3.72314 0 0 -0.129066 0 3.971174 0 0 -0.136344 0 3.991102 0 0 -0.078595 -0.124604 0 3.958176 0
115
+ C C67 1 0.43370567 0.81504435 0.11312121 1 0 -0.117975 0 3.723073 0 0 -0.129043 0 3.971099 0 0 -0.136323 0 3.991026 0 0 -0.078593 -0.124581 0 3.958099 0
116
+ C C68 1 0.58174215 0.32258848 0.85491141 1 0 -0.034998 0 3.680184 0 0 -0.058901 0 3.922019 0 0 -0.055357 0 3.939161 0 0 -0.057093 -0.061092 0 3.910643 0
117
+ C C69 1 0.41825736 0.67741120 0.14508848 1 0 -0.035014 0 3.680093 0 0 -0.058894 0 3.921943 0 0 -0.055351 0 3.939084 0 0 -0.057092 -0.061083 0 3.910564 0
118
+ C C70 1 0.49851940 0.41543153 0.77780589 1 0 0.024661 0 3.802973 0 0 0.040896 0 4.031389 0 0 0.038273 0 4.056503 0 0 0.001199 0.042591 0 4.014611 0
119
+ C C71 1 0.50147891 0.58456816 0.22219511 1 0 0.024667 0 3.802993 0 0 0.040889 0 4.031432 0 0 0.038272 0 4.056534 0 0 0.001196 0.042583 0 4.014655 0
120
+ C C72 1 0.40300778 0.36054004 0.73484961 1 0 0.130849 0 3.771204 0 0 0.128497 0 4.015607 0 0 0.133595 0 4.036752 0 0 0.123175 0.12496 0 4.001539 0
121
+ C C73 1 0.59699031 0.63946068 0.26515041 1 0 0.130791 0 3.77125 0 0 0.128436 0 4.015671 0 0 0.133533 0 4.036815 0 0 0.12315 0.124901 0 4.001605 0
122
+ C C74 1 0.32833171 0.44850557 0.64787494 1 0 0.131548 0 3.764895 0 0 0.127493 0 4.010329 0 0 0.132719 0 4.032001 0 0 0.1223 0.123651 0 3.996303 0
123
+ C C75 1 0.67166780 0.55149411 0.35212495 1 0 0.131556 0 3.764869 0 0 0.127494 0 4.010301 0 0 0.132719 0 4.031975 0 0 0.122299 0.123654 0 3.996276 0
124
+ C C76 1 0.33797517 0.59173313 0.61507349 1 0 0.030575 0 3.762777 0 0 0.047384 0 3.993943 0 0 0.044646 0 4.016903 0 0 0.006419 0.048815 0 3.978199 0
125
+ C C77 1 0.66202555 0.40826654 0.38492610 1 0 0.030541 0 3.762796 0 0 0.047372 0 3.993949 0 0 0.044635 0 4.016907 0 0 0.006438 0.0488 0 3.978208 0
126
+ C C78 1 0.43018681 0.64482457 0.66309401 1 0 -0.062697 0 3.68989 0 0 -0.090465 0 3.949783 0 0 -0.090413 0 3.968567 0 0 -0.064104 -0.089604 0 3.936137 0
127
+ C C79 1 0.56981390 0.35517510 0.33690558 1 0 -0.062699 0 3.689931 0 0 -0.090476 0 3.949834 0 0 -0.090427 0 3.968623 0 0 -0.06413 -0.089619 0 3.936189 0
128
+ C C80 1 0.51051761 0.55880457 0.73946017 1 0 -0.110205 0 3.743057 0 0 -0.132895 0 3.998617 0 0 -0.13722 0 4.021333 0 0 -0.083258 -0.130103 0 3.982762 0
129
+ C C81 1 0.48948332 0.44119407 0.26054041 1 0 -0.110231 0 3.743063 0 0 -0.132915 0 3.998636 0 0 -0.137241 0 4.021349 0 0 -0.083258 -0.130123 0 3.98278 0
130
+ C C82 1 0.25977173 0.67605776 0.53148329 1 0 -0.023696 0 3.62823 0 0 -0.049304 0 3.873395 0 0 -0.045412 0 3.888718 0 0 -0.049658 -0.050913 0 3.861725 0
131
+ C C83 1 0.74022876 0.32394296 0.46851693 1 0 -0.023566 0 3.628172 0 0 -0.04918 0 3.87332 0 0 -0.045289 0 3.888642 0 0 -0.049619 -0.05079 0 3.861647 0
132
+ C C84 1 0.18465035 0.61539109 0.48143850 1 0 -0.120274 0 3.709844 0 0 -0.132249 0 3.959362 0 0 -0.139861 0 3.979749 0 0 -0.077376 -0.127077 0 3.944859 0
133
+ C C85 1 0.81534894 0.38460963 0.51856203 1 0 -0.120315 0 3.709904 0 0 -0.132276 0 3.95942 0 0 -0.139888 0 3.979807 0 0 -0.077385 -0.127107 0 3.944916 0
134
+ C C86 1 0.18869682 0.47147972 0.51487318 1 0 0.150795 0 3.704517 0 0 0.123935 0 3.966229 0 0 0.134387 0 3.981531 0 0 0.063403 0.116788 0 3.955157 0
135
+ C C87 1 0.81130126 0.52852101 0.48512765 1 0 0.150806 0 3.704452 0 0 0.123892 0 3.966186 0 0 0.134345 0 3.981489 0 0 0.063384 0.116744 0 3.955114 0
136
+ N N88 1 0.38412668 0.22595168 0.77000699 1 0 -0.384037 0 3.224802 0 0 -0.356438 0 3.512146 0 0 -0.37742 0 3.535053 0 0 -0.342286 -0.342418 0 3.496406 0
137
+ N N89 1 0.61587283 0.77404800 0.22999290 1 0 -0.383934 0 3.224768 0 0 -0.356316 0 3.512098 0 0 -0.3773 0 3.535008 0 0 -0.342247 -0.342299 0 3.496373 0
138
+ N N90 1 0.25626951 0.38948753 0.59651212 1 0 -0.394549 0 3.225073 0 0 -0.366196 0 3.513107 0 0 -0.388589 0 3.537771 0 0 -0.343507 -0.35113 0 3.496128 0
139
+ N N91 1 0.74372858 0.61051319 0.40348871 1 0 -0.39452 0 3.225013 0 0 -0.366155 0 3.513071 0 0 -0.388551 0 3.537737 0 0 -0.34349 -0.351087 0 3.496091 0
140
+ O O92 1 0.02098070 0.20387039 0.71722882 1 0 -0.715 0 1.59858 0 0 -0.721066 0 1.895313 0 0 -0.742178 0 1.884155 0 0 -0.768756 -0.708123 0 1.903927 0
141
+ O O93 1 0.97902429 0.79612616 0.28277120 1 0 -0.715037 0 1.598224 0 0 -0.721035 0 1.894953 0 0 -0.742147 0 1.883786 0 0 -0.76865 -0.70808 0 1.90358 0
142
+ O O94 1 0.44554747 0.03668933 0.61945921 1 0 -0.674379 0 1.631554 0 0 -0.681743 0 1.945223 0 0 -0.702974 0 1.934432 0 0 -0.751157 -0.668867 0 1.953004 0
143
+ O O95 1 0.55445609 0.96330825 0.38053769 1 0 -0.674419 0 1.631673 0 0 -0.681682 0 1.945349 0 0 -0.702927 0 1.93459 0 0 -0.751203 -0.668782 0 1.953122 0
144
+ O O96 1 0.24886747 0.20365555 0.45561253 1 0 -0.631969 0 1.980551 0 0 -0.610846 0 2.245053 0 0 -0.644819 0 2.243333 0 0 -0.341952 -0.586999 0 2.245025 0
145
+ O O97 1 0.75113017 0.79634726 0.54438957 1 0 -0.632004 0 1.98062 0 0 -0.610869 0 2.245087 0 0 -0.644845 0 2.243369 0 0 -0.341939 -0.587017 0 2.245054 0
146
+ O O98 1 0.16998859 0.00451381 0.54383269 1 0 -0.623529 0 2.001596 0 0 -0.601961 0 2.261562 0 0 -0.634899 0 2.257537 0 0 -0.352083 -0.578874 0 2.263073 0
147
+ O O99 1 0.83000763 0.99549004 0.45616873 1 0 -0.623596 0 2.001547 0 0 -0.602 0 2.261451 0 0 -0.634937 0 2.257425 0 0 -0.352093 -0.578906 0 2.262952 0
148
+ O O100 1 0.14668312 0.89465390 0.76741129 1 0 -0.606904 0 1.956207 0 0 -0.583241 0 2.205502 0 0 -0.614932 0 2.202775 0 0 -0.339347 -0.56118 0 2.206232 0
149
+ O O101 1 0.85331879 0.10534578 0.23258880 1 0 -0.606933 0 1.956182 0 0 -0.58326 0 2.205481 0 0 -0.614951 0 2.202752 0 0 -0.339357 -0.561191 0 2.206207 0
150
+ O O102 1 0.20860767 0.00393780 0.87380383 1 0 -0.657245 0 2.00268 0 0 -0.639943 0 2.26756 0 0 -0.673953 0 2.264892 0 0 -0.35654 -0.615672 0 2.267909 0
151
+ O O103 1 0.79139447 0.99606083 0.12619644 1 0 -0.657282 0 2.002716 0 0 -0.639951 0 2.26759 0 0 -0.673963 0 2.264919 0 0 -0.356542 -0.615686 0 2.267952 0
qmof_database/relaxed_structures/qmof-40d9081.cif ADDED
@@ -0,0 +1,162 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn7H26C46(NO4)10
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.03137449
5
+ _cell_length_b 13.03137078
6
+ _cell_length_c 14.42764139
7
+ _cell_angle_alpha 88.42537576
8
+ _cell_angle_beta 88.42455624
9
+ _cell_angle_gamma 86.59513346
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn7H26C46(NO4)10
12
+ _chemical_formula_sum 'Zn7 H26 C46 N10 O40'
13
+ _cell_volume 2443.98444484
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 0.50000135 0.50000208 0.00000323 1 1.326561 0 0.624506 0.9853 0 2.374482 0
35
+ Zn Zn1 1 0.33495886 0.33495942 0.98635161 1 1.361368 0 0.668538 1.001892 0 2.254969 0
36
+ Zn Zn2 1 0.66504308 0.66504334 0.01364731 1 1.361246 0 0.668513 1.001828 0 2.255118 0
37
+ Zn Zn3 1 0.49686014 0.31648412 0.15318981 1 1.309326 0 0.673278 0.967589 0 2.312017 0
38
+ Zn Zn4 1 0.68351602 0.50314125 0.84680459 1 1.309359 0 0.6733 0.967668 0 2.311887 0
39
+ Zn Zn5 1 0.50313797 0.68351424 0.84680940 1 1.309381 0 0.673293 0.967675 0 2.311891 0
40
+ Zn Zn6 1 0.31648361 0.49686240 0.15319439 1 1.309341 0 0.673304 0.967663 0 2.311968 0
41
+ H H7 1 0.00760972 0.46523935 0.23256723 1 0.13794 0 0.12537 0.141916 0 0.99044 0
42
+ H H8 1 0.53475930 0.99238678 0.76744123 1 0.137153 0 0.125362 0.141871 0 0.990338 0
43
+ H H9 1 0.99238999 0.53476052 0.76743742 1 0.13718 0 0.125371 0.141888 0 0.990381 0
44
+ H H10 1 0.46524339 0.00761745 0.23255624 1 0.137123 0 0.125333 0.141837 0 0.990389 0
45
+ H H11 1 0.01101496 0.32882330 0.96423220 1 0.123566 0 0.117106 0.123185 0 0.97532 0
46
+ H H12 1 0.67117463 0.98898794 0.03577516 1 0.123896 0 0.11705 0.123076 0 0.975363 0
47
+ H H13 1 0.98898855 0.67117941 0.03577015 1 0.124146 0 0.117069 0.123125 0 0.975352 0
48
+ H H14 1 0.32882196 0.01100898 0.96422553 1 0.124173 0 0.117049 0.12312 0 0.975349 0
49
+ H H15 1 0.81962040 0.32682388 0.97227312 1 0.12206 0 0.108783 0.123201 0 1.019806 0
50
+ H H16 1 0.67317716 0.18038283 0.02773025 1 0.121958 0 0.108785 0.123193 0 1.019768 0
51
+ H H17 1 0.18038309 0.67317880 0.02772714 1 0.122113 0 0.108814 0.123218 0 1.019797 0
52
+ H H18 1 0.32681718 0.81961426 0.97227537 1 0.121965 0 0.108809 0.123221 0 1.019796 0
53
+ H H19 1 0.38320824 0.38320797 0.76951385 1 0.134406 0 0.130507 0.075113 0 0.999535 0
54
+ H H20 1 0.61679060 0.61679492 0.23048310 1 0.13441 0 0.130521 0.075186 0 0.999553 0
55
+ H H21 1 0.18890484 0.18891924 0.64613310 1 0.081413 0 0.118299 0.132237 0 0.976104 0
56
+ H H22 1 0.81109166 0.81108606 0.35386177 1 0.081486 0 0.118277 0.13224 0 0.976215 0
57
+ H H23 1 0.24280854 0.14322595 0.75341874 1 0.081992 0 0.111733 0.127931 0 0.973884 0
58
+ H H24 1 0.85678316 0.75717980 0.24657633 1 0.081805 0 0.111741 0.127943 0 0.973748 0
59
+ H H25 1 0.75718873 0.85677777 0.24657616 1 0.081872 0 0.111751 0.127952 0 0.973775 0
60
+ H H26 1 0.14321414 0.24282395 0.75342064 1 0.081733 0 0.111722 0.127891 0 0.973765 0
61
+ H H27 1 0.28278270 0.28278929 0.55969844 1 0.061475 0 0.116176 0.140716 0 0.961702 0
62
+ H H28 1 0.71721460 0.71721523 0.44029851 1 0.06098 0 0.116156 0.140669 0 0.96173 0
63
+ H H29 1 0.30471724 0.40597680 0.60193144 1 0.123067 0 0.094402 0.105123 0 1.065883 0
64
+ H H30 1 0.59402603 0.69528555 0.39806465 1 0.123079 0 0.094344 0.105016 0 1.065812 0
65
+ H H31 1 0.69527775 0.59402708 0.39806630 1 0.123145 0 0.094387 0.105075 0 1.065732 0
66
+ H H32 1 0.40597124 0.30472126 0.60193153 1 0.122861 0 0.094377 0.105121 0 1.065715 0
67
+ C C33 1 0.80534289 0.39292719 0.10770027 1 0.042264 0 0.010743 -0.030064 0 3.902777 0
68
+ C C34 1 0.60707485 0.19465566 0.89230237 1 0.041043 0 0.01076 -0.030056 0 3.902887 0
69
+ C C35 1 0.19465752 0.60707181 0.89229884 1 0.0417 0 0.010746 -0.030086 0 3.902913 0
70
+ C C36 1 0.39292252 0.80534353 0.10769961 1 0.040998 0 0.010806 -0.030021 0 3.90292 0
71
+ C C37 1 0.86098586 0.43006494 0.18026698 1 0.190324 0 0.08199 0.040955 0 3.917094 0
72
+ C C38 1 0.56993600 0.13901171 0.81973699 1 0.191853 0 0.08186 0.040911 0 3.917358 0
73
+ C C39 1 0.13901461 0.56993180 0.81973636 1 0.191233 0 0.081949 0.040971 0 3.917314 0
74
+ C C40 1 0.43006518 0.86099110 0.18026335 1 0.191892 0 0.081849 0.040918 0 3.917239 0
75
+ C C41 1 0.96744757 0.43407501 0.17554475 1 0.03169 0 -0.063071 -0.119481 0 3.921551 0
76
+ C C42 1 0.56592609 0.03255041 0.82446200 1 0.033213 0 -0.063026 -0.119464 0 3.921518 0
77
+ C C43 1 0.03255288 0.56592479 0.82445779 1 0.032468 0 -0.063057 -0.119457 0 3.921488 0
78
+ C C44 1 0.43407585 0.96745234 0.17553693 1 0.033039 0 -0.063017 -0.119433 0 3.921404 0
79
+ C C45 1 0.02146481 0.39788931 0.09714662 1 0.010106 0 -0.0108 -0.029451 0 3.967856 0
80
+ C C46 1 0.60211260 0.97853421 0.90285834 1 0.009289 0 -0.010818 -0.029404 0 3.967866 0
81
+ C C47 1 0.97853642 0.60211046 0.90285728 1 0.010102 0 -0.010827 -0.029482 0 3.968054 0
82
+ C C48 1 0.39788703 0.02146635 0.09713936 1 0.009482 0 -0.010804 -0.029376 0 3.967738 0
83
+ C C49 1 0.96785748 0.35731669 0.02497936 1 -0.039366 0 -0.061006 -0.053558 0 3.917573 0
84
+ C C50 1 0.64268338 0.03214289 0.97502546 1 -0.039768 0 -0.060923 -0.053385 0 3.917612 0
85
+ C C51 1 0.03214527 0.64268529 0.97502372 1 -0.039947 0 -0.060935 -0.053431 0 3.91765 0
86
+ C C52 1 0.35731474 0.96785470 0.02497377 1 -0.040088 0 -0.060915 -0.053475 0 3.917547 0
87
+ C C53 1 0.86102703 0.35551408 0.02994433 1 -0.049623 0 -0.080567 -0.104003 0 3.934055 0
88
+ C C54 1 0.64448580 0.13897304 0.97005980 1 -0.049555 0 -0.080603 -0.104081 0 3.934107 0
89
+ C C55 1 0.13897419 0.64448491 0.97005752 1 -0.049738 0 -0.080643 -0.104104 0 3.93401 0
90
+ C C56 1 0.35551313 0.86102379 0.02994359 1 -0.049482 0 -0.080624 -0.104105 0 3.934151 0
91
+ C C57 1 0.68951101 0.39562665 0.10744993 1 1.633189 0 0.222919 0.604824 0 4.209447 0
92
+ C C58 1 0.60436962 0.31048797 0.89255366 1 1.633397 0 0.222875 0.604739 0 4.209611 0
93
+ C C59 1 0.31048945 0.60437239 0.89255333 1 1.633355 0 0.222897 0.604855 0 4.209528 0
94
+ C C60 1 0.39562774 0.68951275 0.10744758 1 1.633369 0 0.222901 0.604794 0 4.209503 0
95
+ C C61 1 0.13575059 0.40519680 0.09028566 1 1.603371 0 0.223766 0.596849 0 4.188947 0
96
+ C C62 1 0.59480018 0.86424900 0.90972015 1 1.60371 0 0.22387 0.597011 0 4.188687 0
97
+ C C63 1 0.86425217 0.59480365 0.90971748 1 1.603589 0 0.223883 0.596949 0 4.188852 0
98
+ C C64 1 0.40519866 0.13575005 0.09027624 1 1.603829 0 0.223844 0.597011 0 4.18883 0
99
+ C C65 1 0.42978421 0.42978517 0.32250965 1 1.673772 0 0.235223 0.612357 0 4.165126 0
100
+ C C66 1 0.57022158 0.57021044 0.67748732 1 1.673908 0 0.235316 0.612513 0 4.165135 0
101
+ C C67 1 0.45912192 0.45911952 0.41886226 1 0.149627 0 0.017737 -0.076846 0 3.855673 0
102
+ C C68 1 0.54088314 0.54087463 0.58113755 1 0.149697 0 0.017666 -0.076961 0 3.855764 0
103
+ C C69 1 0.54571943 0.41177909 0.46164858 1 0.243595 0 0.103454 0.034377 0 3.861146 0
104
+ C C70 1 0.58822535 0.45428148 0.53834183 1 0.194597 0 0.103567 0.034453 0 3.861134 0
105
+ C C71 1 0.45428637 0.58821576 0.53834910 1 0.244571 0 0.103548 0.034555 0 3.861106 0
106
+ C C72 1 0.41178198 0.54571251 0.46165513 1 0.194307 0 0.103541 0.034405 0 3.861241 0
107
+ C C73 1 0.32573005 0.32573593 0.78010856 1 1.36177 0 0.168522 0.290279 0 4.069552 0
108
+ C C74 1 0.67426725 0.67426551 0.21988849 1 1.361756 0 0.168549 0.290213 0 4.069453 0
109
+ C C75 1 0.21121326 0.21122519 0.71488267 1 0.221956 0 -0.12298 -0.262977 0 3.889139 0
110
+ C C76 1 0.78878482 0.78877852 0.28511498 1 0.221952 0 -0.123004 -0.263073 0 3.889181 0
111
+ C C77 1 0.32335168 0.32335768 0.61160770 1 0.177759 0 -0.142933 -0.291195 0 3.889227 0
112
+ C C78 1 0.67664484 0.67664919 0.38838920 1 0.177986 0 -0.142828 -0.290902 0 3.889 0
113
+ N N79 1 0.80692553 0.46749435 0.26430801 1 0.37828 0 0.058983 0.515417 0 4.185105 0
114
+ N N80 1 0.53250144 0.19306979 0.73569820 1 0.378099 0 0.058918 0.515309 0 4.185745 0
115
+ N N81 1 0.19307338 0.53250321 0.73569328 1 0.377891 0 0.05908 0.515501 0 4.185305 0
116
+ N N82 1 0.46749286 0.80693420 0.26430580 1 0.377715 0 0.058993 0.515314 0 4.18537 0
117
+ N N83 1 0.58968106 0.30889107 0.43191582 1 0.473115 0 0.062619 0.511551 0 4.264133 0
118
+ N N84 1 0.69111418 0.41031848 0.56807089 1 0.471787 0 0.062568 0.511853 0 4.263803 0
119
+ N N85 1 0.41032093 0.69110094 0.56808347 1 0.472068 0 0.062609 0.511394 0 4.264495 0
120
+ N N86 1 0.30889466 0.58968003 0.43192518 1 0.472848 0 0.062446 0.511521 0 4.264285 0
121
+ N N87 1 0.28824738 0.28825506 0.70418185 1 -1.177317 0 -0.271845 0.041971 0 3.687745 0
122
+ N N88 1 0.71175069 0.71174866 0.29581579 1 -1.177287 0 -0.271877 0.041892 0 3.687626 0
123
+ O O89 1 0.41081434 0.41081741 0.07772515 1 -1.201777 0 -0.562766 -0.995237 0 2.467242 0
124
+ O O90 1 0.58918534 0.58918398 0.92227806 1 -1.201742 0 -0.562713 -0.995259 0 2.467202 0
125
+ O O91 1 0.64262788 0.47789393 0.07917821 1 -1.186463 0 -0.300749 -0.568373 0 2.379254 0
126
+ O O92 1 0.52210326 0.35736983 0.92082969 1 -1.186672 0 -0.300763 -0.568375 0 2.37923 0
127
+ O O93 1 0.35737488 0.52210575 0.92082426 1 -1.186611 0 -0.300734 -0.568421 0 2.379234 0
128
+ O O94 1 0.47789495 0.64262862 0.07917783 1 -1.186486 0 -0.300762 -0.568384 0 2.379306 0
129
+ O O95 1 0.64802706 0.31162144 0.12920519 1 -1.157839 0 -0.308112 -0.531737 0 2.309392 0
130
+ O O96 1 0.68837411 0.35197473 0.87079528 1 -1.157933 0 -0.308055 -0.531672 0 2.309375 0
131
+ O O97 1 0.35197263 0.68837687 0.87079743 1 -1.157967 0 -0.308086 -0.531731 0 2.309442 0
132
+ O O98 1 0.31161936 0.64802925 0.12920321 1 -1.158009 0 -0.308086 -0.531734 0 2.309378 0
133
+ O O99 1 0.17434881 0.45779234 0.15289445 1 -1.163684 0 -0.31522 -0.538752 0 2.326258 0
134
+ O O100 1 0.54221088 0.82565052 0.84710778 1 -1.163952 0 -0.315255 -0.538851 0 2.32616 0
135
+ O O101 1 0.82565083 0.54221209 0.84710658 1 -1.163947 0 -0.315278 -0.538806 0 2.326172 0
136
+ O O102 1 0.45778948 0.17435073 0.15288710 1 -1.164031 0 -0.315337 -0.538905 0 2.326189 0
137
+ O O103 1 0.18350172 0.36060871 0.02368049 1 -1.182229 0 -0.307688 -0.551541 0 2.342531 0
138
+ O O104 1 0.63938197 0.81649740 0.97632841 1 -1.182219 0 -0.307748 -0.551614 0 2.342473 0
139
+ O O105 1 0.81649952 0.63938877 0.97632349 1 -1.182157 0 -0.307732 -0.551556 0 2.342538 0
140
+ O O106 1 0.36061535 0.18350097 0.02366875 1 -1.182303 0 -0.307622 -0.551532 0 2.34262 0
141
+ O O107 1 0.71211154 0.46004081 0.26952217 1 -0.471325 0 -0.114297 -0.328761 0 2.047709 0
142
+ O O108 1 0.53996589 0.28788085 0.73048017 1 -0.471138 0 -0.114182 -0.328588 0 2.047866 0
143
+ O O109 1 0.28788504 0.53995763 0.73047778 1 -0.471232 0 -0.114304 -0.328739 0 2.047885 0
144
+ O O110 1 0.46003610 0.71212042 0.26952366 1 -0.471073 0 -0.114163 -0.328551 0 2.04779 0
145
+ O O111 1 0.85741501 0.50535136 0.32492495 1 -0.439126 0 -0.117114 -0.311228 0 1.898532 0
146
+ O O112 1 0.49463620 0.14257803 0.67508847 1 -0.439497 0 -0.117077 -0.311232 0 1.898755 0
147
+ O O113 1 0.14258083 0.49464793 0.67507847 1 -0.439174 0 -0.117154 -0.311293 0 1.898533 0
148
+ O O114 1 0.50535199 0.85742481 0.32491994 1 -0.439206 0 -0.117201 -0.311289 0 1.898552 0
149
+ O O115 1 0.48492001 0.35776332 0.28609005 1 -1.153254 0 -0.291713 -0.511889 0 2.36223 0
150
+ O O116 1 0.64224823 0.51507554 0.71390312 1 -1.153122 0 -0.291826 -0.512071 0 2.36228 0
151
+ O O117 1 0.51507205 0.64222081 0.71391263 1 -1.153526 0 -0.291729 -0.511908 0 2.36226 0
152
+ O O118 1 0.35776445 0.48492662 0.28609408 1 -1.153273 0 -0.291738 -0.511918 0 2.362305 0
153
+ O O119 1 0.67792399 0.30243142 0.39942261 1 -0.408215 0 -0.105087 -0.284992 0 1.941402 0
154
+ O O120 1 0.69757035 0.32207698 0.60056771 1 -0.40802 0 -0.105071 -0.285145 0 1.941355 0
155
+ O O121 1 0.32207410 0.69755534 0.60057006 1 -0.408105 0 -0.105073 -0.284967 0 1.941535 0
156
+ O O122 1 0.30244240 0.67792447 0.39943505 1 -0.408566 0 -0.105036 -0.285031 0 1.941529 0
157
+ O O123 1 0.53305587 0.23797206 0.44914156 1 -0.406703 0 -0.100878 -0.281246 0 1.897205 0
158
+ O O124 1 0.76203385 0.46694139 0.55084164 1 -0.405789 0 -0.100847 -0.281373 0 1.89703 0
159
+ O O125 1 0.46694621 0.76202313 0.55086802 1 -0.406535 0 -0.100882 -0.281152 0 1.897373 0
160
+ O O126 1 0.23797183 0.53305797 0.44914688 1 -0.406658 0 -0.100749 -0.281151 0 1.897161 0
161
+ O O127 1 0.29622431 0.29623551 0.86033759 1 -1.149671 0 -0.304535 -0.456747 0 2.419794 0
162
+ O O128 1 0.70377376 0.70376821 0.13966005 1 -1.149736 0 -0.304562 -0.456723 0 2.419755 0
qmof_database/relaxed_structures/qmof-4138536.cif ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH12C33N7O18
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.23912563
5
+ _cell_length_b 18.10871501
6
+ _cell_length_c 18.00673174
7
+ _cell_angle_alpha 119.47105549
8
+ _cell_angle_beta 86.98940289
9
+ _cell_angle_gamma 90.73135886
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH12C33N7O18
12
+ _chemical_formula_sum 'Al1 H12 C33 N7 O18'
13
+ _cell_volume 1201.62987671
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.98453843 0.99505629 0.50620632 1 2.519049 0 0.470069 1.643318 0 2.465524 0
35
+ H H1 1 0.33943879 0.31040048 0.41583524 1 0.165004 0 0.125245 0.136828 0 0.984788 0
36
+ H H2 1 0.66715483 0.08305833 0.89500563 1 0.114282 0 0.118908 0.129499 0 0.990536 0
37
+ H H3 1 0.70473847 0.60573094 0.19217805 1 0.113468 0 0.12025 0.132849 0 0.980621 0
38
+ H H4 1 0.54076609 0.31826425 0.89528304 1 0.126017 0 0.122767 0.133809 0 0.97746 0
39
+ H H5 1 0.24272138 0.60272486 0.40881273 1 0.122711 0 0.119283 0.130904 0 0.983883 0
40
+ H H6 1 0.69322194 0.08654033 0.18951665 1 0.163818 0 0.124919 0.136507 0 0.985735 0
41
+ H H7 1 0.02711877 0.99814025 0.33909704 1 0.609131 0 0.306466 0.335831 0 0.98948 0
42
+ H H8 1 0.99893633 0.16433309 0.51338510 1 0.635909 0 0.307538 0.339139 0 0.986256 0
43
+ H H9 1 0.57411938 0.78336641 0.56552765 1 0.662384 0 0.316772 0.381277 0 0.95763 0
44
+ H H10 1 0.36233604 0.79606368 0.22949754 1 0.667777 0 0.317799 0.383849 0 0.953124 0
45
+ H H11 1 0.79724615 0.27356913 0.70012048 1 0.690653 0 0.31741 0.384341 0 0.95377 0
46
+ H H12 1 0.88029334 0.93693697 0.73368385 1 0.673654 0 0.318938 0.387183 0 0.94703 0
47
+ C C13 1 0.50653197 0.06652389 0.43812998 1 1.555686 0 0.276576 0.654099 0 4.057164 0
48
+ C C14 1 0.46577255 0.06440850 0.63449315 1 1.595464 0 0.285959 0.678701 0 4.033538 0
49
+ C C15 1 0.48788047 0.86761855 0.43651302 1 1.597048 0 0.284426 0.679203 0 4.017702 0
50
+ C C16 1 0.41379072 0.24398192 0.38311498 1 -0.026658 0 -0.05415 -0.080887 0 3.883317 0
51
+ C C17 1 0.51509156 0.20381120 0.29691172 1 0.040315 0 6.6e-05 0.013752 0 3.970803 0
52
+ C C18 1 0.63196536 0.11635516 0.85945904 1 0.044242 0 -0.066807 -0.113363 0 3.908878 0
53
+ C C19 1 0.62478816 0.20563167 0.90337734 1 -0.048755 0 0.001026 0.017913 0 3.964703 0
54
+ C C20 1 0.47433472 0.59467767 0.29560234 1 0.07347 0 0.004927 0.028289 0 3.972015 0
55
+ C C21 1 0.60599673 0.64008383 0.25766778 1 -0.013489 0 -0.063207 -0.108959 0 3.897141 0
56
+ C C22 1 0.55464673 0.24920965 0.86012830 1 0.023192 0 -0.057522 -0.092317 0 3.885055 0
57
+ C C23 1 0.49397366 0.20484508 0.77335973 1 0.108621 0 0.004412 -0.041344 0 3.953077 0
58
+ C C24 1 0.50344998 0.11601604 0.72898637 1 -0.055333 0 0.011862 -0.05633 0 3.869553 0
59
+ C C25 1 0.56702016 0.07216364 0.77356652 1 0.036536 0 -0.003346 -0.057837 0 3.976883 0
60
+ C C26 1 0.61042834 0.72830765 0.30311275 1 -0.017202 0 0.006394 -0.03244 0 3.955366 0
61
+ C C27 1 0.47876125 0.77314918 0.38725579 1 0.087229 0 0.008155 -0.067462 0 3.887565 0
62
+ C C28 1 0.33995832 0.72691333 0.42438188 1 0.039168 0 0.006053 -0.032267 0 3.939895 0
63
+ C C29 1 0.34179201 0.63854026 0.37931592 1 -0.063207 0 -0.066726 -0.118487 0 3.901235 0
64
+ C C30 1 0.61771530 0.11927342 0.25702212 1 -0.010729 0 -0.054175 -0.081254 0 3.881103 0
65
+ C C31 1 0.62651868 0.07514549 0.30237140 1 -0.031927 0 -0.01195 -0.074366 0 3.975507 0
66
+ C C32 1 0.51506622 0.11485512 0.38912903 1 0.006669 0 -0.010821 -0.105232 0 3.925633 0
67
+ C C33 1 0.40577168 0.20010069 0.42887839 1 -0.025519 0 -0.013873 -0.076248 0 3.977888 0
68
+ C C34 1 0.45838857 0.37709971 0.25190576 1 1.505017 0 0.361119 0.510129 0 4.079398 0
69
+ C C35 1 0.61490533 0.24688292 0.12100928 1 1.574562 0 0.360419 0.508129 0 4.088818 0
70
+ C C36 1 0.51867113 0.25031587 0.24875850 1 1.101128 0 0.26483 0.393608 0 4.03347 0
71
+ C C37 1 0.48322545 0.50118042 0.24769292 1 1.072997 0 0.264114 0.391018 0 4.034954 0
72
+ C C38 1 0.58516129 0.38050993 0.11986617 1 1.49225 0 0.36054 0.50848 0 4.086855 0
73
+ C C39 1 0.64576093 0.25290396 0.99693193 1 1.037428 0 0.263425 0.391061 0 4.039834 0
74
+ C C40 1 0.74656253 0.98489924 0.24904919 1 1.564074 0 0.227765 0.565387 0 4.12989 0
75
+ C C41 1 0.29362112 0.25316041 0.52123368 1 1.554313 0 0.227734 0.565033 0 4.126748 0
76
+ C C42 1 0.17696860 0.76653533 0.51216549 1 1.604586 0 0.255348 0.62414 0 4.091879 0
77
+ C C43 1 0.76704231 0.76996688 0.25661605 1 1.582941 0 0.253513 0.618142 0 4.103347 0
78
+ C C44 1 0.37567739 0.25473641 0.73361215 1 1.584819 0 0.254784 0.618124 0 4.091807 0
79
+ C C45 1 0.46676207 0.98161583 0.73664096 1 1.590992 0 0.253838 0.613657 0 4.089215 0
80
+ N N46 1 0.55248820 0.33484603 0.16435465 1 -1.176814 0 -0.192663 -0.24289 0 3.560767 0
81
+ N N47 1 0.61522055 0.20617899 0.16575169 1 -1.209151 0 -0.313131 -0.433586 0 3.20167 0
82
+ N N48 1 0.42629008 0.33234424 0.29248879 1 -1.184689 0 -0.314403 -0.435833 0 3.193616 0
83
+ N N49 1 0.41055734 0.46089802 0.29229103 1 -1.187064 0 -0.316076 -0.439499 0 3.192031 0
84
+ N N50 1 0.56620932 0.46490725 0.16378174 1 -1.195247 0 -0.314872 -0.437131 0 3.205856 0
85
+ N N51 1 0.66490442 0.20644652 0.03637386 1 -1.202642 0 -0.315827 -0.438332 0 3.202003 0
86
+ N N52 1 0.62834557 0.33808367 0.03508262 1 -1.175892 0 -0.314606 -0.436518 0 3.204314 0
87
+ O O53 1 0.24950609 0.90548664 0.48782007 1 -1.268715 0 -0.230828 -0.609011 0 2.388949 0
88
+ O O54 1 0.27006100 0.01894251 0.42855560 1 -1.250199 0 -0.223519 -0.580769 0 2.401036 0
89
+ O O55 1 0.22749406 0.07576668 0.60097335 1 -1.244483 0 -0.227323 -0.586507 0 2.345542 0
90
+ O O56 1 0.72923205 0.90460919 0.42516196 1 -1.250327 0 -0.23252 -0.600759 0 2.359079 0
91
+ O O57 1 0.69087428 0.01075216 0.59379043 1 -1.268899 0 -0.23456 -0.613308 0 2.38144 0
92
+ O O58 1 0.73494903 0.07621070 0.48552785 1 -1.248274 0 -0.225989 -0.584853 0 2.398626 0
93
+ O O59 1 0.94709008 0.95493242 0.28423041 1 -1.105821 0 -0.330523 -0.45508 0 2.339181 0
94
+ O O60 1 0.66999793 0.94180936 0.17602146 1 -1.083586 0 -0.257209 -0.406917 0 2.05373 0
95
+ O O61 1 0.09960684 0.21674988 0.55567486 1 -1.141756 0 -0.331884 -0.463656 0 2.345283 0
96
+ O O62 1 0.37421857 0.32630237 0.56266426 1 -1.082366 0 -0.25533 -0.404245 0 2.054042 0
97
+ O O63 1 0.33658392 0.78869564 0.58000595 1 -1.137621 0 -0.304742 -0.441101 0 2.298771 0
98
+ O O64 1 0.88578615 0.77093008 0.51623657 1 -1.156341 0 -0.272495 -0.501636 0 2.286301 0
99
+ O O65 1 0.59906480 0.80515122 0.22340364 1 -1.138546 0 -0.295471 -0.426183 0 2.311886 0
100
+ O O66 1 0.05794236 0.76407624 0.24741432 1 -1.131296 0 -0.273272 -0.500083 0 2.286121 0
101
+ O O67 1 0.56591903 0.27857704 0.69013686 1 -1.155161 0 -0.295906 -0.428839 0 2.320117 0
102
+ O O68 1 0.09050325 0.27207215 0.74559222 1 -1.141653 0 -0.270068 -0.490781 0 2.251312 0
103
+ O O69 1 0.64752955 0.92263299 0.73503978 1 -1.154522 0 -0.306095 -0.440309 0 2.252045 0
104
+ O O70 1 0.19169220 0.96767070 0.71370643 1 -1.15272 0 -0.271759 -0.497579 0 2.256258 0
qmof_database/relaxed_structures/qmof-4366366.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH19C26I(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.53716533
5
+ _cell_length_b 13.93844213
6
+ _cell_length_c 23.65227659
7
+ _cell_angle_alpha 89.98512401
8
+ _cell_angle_beta 86.68606081
9
+ _cell_angle_gamma 85.83340047
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH19C26I(NO3)2
12
+ _chemical_formula_sum 'Zn2 H38 C52 I2 N4 O12'
13
+ _cell_volume 4115.35150722
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 0.60996135 0.50613594 0.49660016 1 1.306332 0 0.679753 0.878378 0 2.44632 0
35
+ Zn Zn1 1 0.39003810 0.49384220 0.50340545 1 1.307488 0 0.679731 0.87847 0 2.446453 0
36
+ H H2 1 0.62234443 0.97549273 0.49594415 1 0.109746 0 0.119427 0.120966 0 0.959174 0
37
+ H H3 1 0.37766616 0.02448681 0.50405353 1 0.109781 0 0.119345 0.120833 0 0.959059 0
38
+ H H4 1 0.85234747 0.38946748 0.96030689 1 0.027711 0 0.076478 0.118645 0 1.055144 0
39
+ H H5 1 0.78143895 0.38024281 0.89689006 1 0.069497 0 0.101237 0.155496 0 0.989447 0
40
+ H H6 1 0.84026380 0.48696662 0.91226882 1 0.081058 0 0.100551 0.154401 0 0.971385 0
41
+ H H7 1 0.14768864 0.61047316 0.03968037 1 0.029012 0 0.076332 0.118384 0 1.0555 0
42
+ H H8 1 0.15974100 0.51301368 0.08774720 1 0.080649 0 0.100575 0.154333 0 0.971281 0
43
+ H H9 1 0.21860351 0.61974958 0.10309149 1 0.069758 0 0.101275 0.15541 0 0.989628 0
44
+ H H10 1 0.44900092 0.72449823 0.78580406 1 0.046874 0 0.094822 0.127755 0 0.990736 0
45
+ H H11 1 0.51327717 0.66075265 0.84073044 1 0.009255 0 0.088216 0.116861 0 1.022301 0
46
+ H H12 1 0.59019212 0.70544520 0.78263674 1 0.031765 0 0.094657 0.127217 0 0.990848 0
47
+ H H13 1 0.40981266 0.29448405 0.21738482 1 0.031712 0 0.094855 0.127478 0 0.990484 0
48
+ H H14 1 0.48670736 0.33920249 0.15927180 1 0.00909 0 0.0882 0.116902 0 1.022535 0
49
+ H H15 1 0.55100997 0.27548636 0.21420586 1 0.046675 0 0.094892 0.127956 0 0.990589 0
50
+ H H16 1 0.51822788 0.66764150 0.62614675 1 0.032055 0 0.0919 0.136255 0 1.015479 0
51
+ H H17 1 0.44923329 0.72753948 0.68522275 1 0.007116 0 0.092455 0.124398 0 0.99341 0
52
+ H H18 1 0.59041919 0.71028582 0.68196094 1 0.038368 0 0.092084 0.124129 0 0.994324 0
53
+ H H19 1 0.48173453 0.33234030 0.37386033 1 0.031876 0 0.091827 0.136175 0 1.015481 0
54
+ H H20 1 0.40954546 0.28969813 0.31804523 1 0.038847 0 0.092072 0.124052 0 0.994461 0
55
+ H H21 1 0.55074122 0.27244086 0.31478441 1 0.00674 0 0.092434 0.124268 0 0.993359 0
56
+ H H22 1 0.48604048 0.32716820 0.62263538 1 0.021524 0 0.091392 0.135508 0 1.018018 0
57
+ H H23 1 0.55432089 0.26274693 0.67614713 1 0.051657 0 0.091081 0.122535 0 0.995616 0
58
+ H H24 1 0.41319760 0.28066635 0.68149406 1 0.02877 0 0.092131 0.124591 0 0.994194 0
59
+ H H25 1 0.51392295 0.67283298 0.37735390 1 0.021731 0 0.091437 0.135543 0 1.018178 0
60
+ H H26 1 0.58679851 0.71931465 0.31850234 1 0.028011 0 0.092094 0.124563 0 0.994181 0
61
+ H H27 1 0.44565841 0.73724558 0.32383917 1 0.051615 0 0.091028 0.122563 0 0.995623 0
62
+ H H28 1 0.55316721 0.25829851 0.77685659 1 0.041211 0 0.093386 0.125391 0 0.994234 0
63
+ H H29 1 0.48859396 0.31841398 0.83696958 1 0.036725 0 0.087993 0.116604 0 1.022884 0
64
+ H H30 1 0.41209007 0.27792387 0.78218881 1 0.046501 0 0.094986 0.128376 0 0.990144 0
65
+ H H31 1 0.51145908 0.68152589 0.16300620 1 0.036155 0 0.087919 0.116558 0 1.022648 0
66
+ H H32 1 0.44681745 0.74167814 0.22311646 1 0.04238 0 0.093369 0.125419 0 0.994293 0
67
+ H H33 1 0.58795083 0.72202541 0.21781268 1 0.04674 0 0.095113 0.128569 0 0.989827 0
68
+ H H34 1 0.03317949 0.37309598 0.58925093 1 0.066745 0 0.11656 0.161423 0 0.965759 0
69
+ H H35 1 0.91294497 0.44962661 0.58868373 1 0.098099 0 0.120944 0.170112 0 0.957016 0
70
+ H H36 1 0.93326532 0.35064063 0.54134279 1 0.094007 0 0.120525 0.169652 0 0.953778 0
71
+ H H37 1 0.96680678 0.62688650 0.41076181 1 0.067131 0 0.116579 0.161417 0 0.965698 0
72
+ H H38 1 0.06673952 0.64935044 0.45866054 1 0.093674 0 0.120473 0.169517 0 0.95386 0
73
+ H H39 1 0.08705205 0.55036232 0.41132067 1 0.098757 0 0.121009 0.17019 0 0.956966 0
74
+ C C40 1 0.54476707 0.31273129 0.49766068 1 1.737328 0 0.214493 0.656162 0 4.263267 0
75
+ C C41 1 0.45524449 0.68724609 0.50233739 1 1.734363 0 0.21421 0.655867 0 4.263378 0
76
+ C C42 1 0.50871517 0.57996803 0.76240681 1 -0.013342 0 -0.008137 0.044693 0 3.94268 0
77
+ C C43 1 0.49126969 0.41999215 0.23760260 1 -0.012028 0 -0.008056 0.044671 0 3.9427 0
78
+ C C44 1 0.50965354 0.58196869 0.70287785 1 0.043604 0 -0.009051 0.093977 0 3.938032 0
79
+ C C45 1 0.49032265 0.41801021 0.29713264 1 0.043224 0 -0.009018 0.0939 0 3.938441 0
80
+ C C46 1 0.50251807 0.49554408 0.67333805 1 -0.007836 0 -0.016502 -0.137248 0 3.941072 0
81
+ C C47 1 0.49746785 0.50444414 0.32666286 1 -0.008018 0 -0.016447 -0.136916 0 3.941039 0
82
+ C C48 1 0.49458203 0.40703555 0.70100558 1 -0.025325 0 -0.008781 0.093877 0 3.940394 0
83
+ C C49 1 0.50540503 0.59293899 0.29898812 1 -0.024812 0 -0.008888 0.093973 0 3.941183 0
84
+ C C50 1 0.49465442 0.40456846 0.76049980 1 0.123324 0 -0.009978 0.042878 0 3.944673 0
85
+ C C51 1 0.50532815 0.59540178 0.23949826 1 0.123306 0 -0.009904 0.041796 0 3.946086 0
86
+ C C52 1 0.50161623 0.49115783 0.78955567 1 0.268121 0 0.078065 0.0656 0 3.998351 0
87
+ C C53 1 0.49839786 0.50879655 0.21045292 1 0.267546 0 0.077824 0.06628 0 3.997501 0
88
+ C C54 1 0.44585509 0.79117730 0.50266212 1 -0.00035 0 -0.038817 -0.17608 0 3.944423 0
89
+ C C55 1 0.55414238 0.20878573 0.49734144 1 0.000198 0 -0.039029 -0.176672 0 3.945 0
90
+ C C56 1 0.45251668 0.97880523 0.50170288 1 0.029842 0 -0.060969 -0.044599 0 4.052135 0
91
+ C C57 1 0.54750322 0.02116923 0.49828017 1 0.128038 0 -0.060981 -0.044687 0 4.052315 0
92
+ C C58 1 0.55255184 0.12133401 0.49776445 1 -0.370398 0 -0.038508 -0.018349 0 4.165817 0
93
+ C C59 1 0.44746952 0.87864049 0.50223589 1 -0.369782 0 -0.03854 -0.018754 0 4.164912 0
94
+ C C60 1 0.97385080 0.52998460 0.48165353 1 0.103539 0 0.041958 0.080011 0 3.981723 0
95
+ C C61 1 0.02615356 0.47000216 0.51835363 1 0.200231 0 0.04214 0.08027 0 3.981489 0
96
+ C C62 1 0.50310064 0.49782062 0.60974241 1 1.540818 0 0.219475 0.618393 0 4.174943 0
97
+ C C63 1 0.49688707 0.50216543 0.39025549 1 1.540602 0 0.219281 0.617944 0 4.175448 0
98
+ C C64 1 0.13934618 0.46814322 0.51417307 1 0.813037 0 0.248852 0.293994 0 3.920908 0
99
+ C C65 1 0.86066894 0.53183849 0.48583589 1 0.813536 0 0.248797 0.294053 0 3.920957 0
100
+ C C66 1 0.39937530 0.51864149 0.12523346 1 1.350565 0 0.245169 0.441643 0 4.094714 0
101
+ C C67 1 0.60064247 0.48132726 0.87477206 1 1.350471 0 0.245267 0.441706 0 4.094338 0
102
+ C C68 1 0.59923120 0.49976846 0.11978235 1 1.36116 0 0.239944 0.440774 0 4.086221 0
103
+ C C69 1 0.40077705 0.50008881 0.88021463 1 1.360854 0 0.23969 0.441118 0 4.086985 0
104
+ C C70 1 0.59980658 0.49470796 0.05689745 1 0.018155 0 -0.015288 -0.098825 0 3.969373 0
105
+ C C71 1 0.40021376 0.50512842 0.94309244 1 0.01795 0 -0.014989 -0.098334 0 3.969282 0
106
+ C C72 1 0.50006361 0.50240664 0.03016162 1 -0.042011 0 0.000269 0.035864 0 3.992921 0
107
+ C C73 1 0.49998083 0.49738726 0.96983057 1 0.035366 0 -0.000153 0.034561 0 3.994003 0
108
+ C C74 1 0.40072078 0.52048878 0.06236267 1 -0.017654 0 -0.007938 -0.123766 0 3.910642 0
109
+ C C75 1 0.59931919 0.47939146 0.93763720 1 -0.017809 0 -0.00769 -0.123287 0 3.911108 0
110
+ C C76 1 0.69567728 0.47980082 0.02364584 1 -0.203803 0 -0.030312 -0.006372 0 3.788669 0
111
+ C C77 1 0.30434263 0.52004131 0.97634194 1 -0.20226 0 -0.030719 -0.006737 0 3.7891 0
112
+ C C78 1 0.69660011 0.46338835 0.96406119 1 0.047474 0 0.014201 0.162287 0 3.889991 0
113
+ C C79 1 0.30342140 0.53647321 0.03593373 1 0.047362 0 0.014758 0.16234 0 3.889594 0
114
+ C C80 1 0.79822867 0.42752792 0.93167007 1 -0.021395 0 -0.250176 -0.430854 0 3.980636 0
115
+ C C81 1 0.20180236 0.57242498 0.06833127 1 -0.02224 0 -0.250356 -0.430475 0 3.980493 0
116
+ C C82 1 0.51552355 0.67186743 0.79485306 1 -0.028984 0 -0.235708 -0.383765 0 3.98764 0
117
+ C C83 1 0.48446514 0.32809491 0.20515582 1 -0.028945 0 -0.23593 -0.384297 0 3.987915 0
118
+ C C84 1 0.51709064 0.67617860 0.67221419 1 -0.017994 0 -0.236397 -0.394344 0 3.966954 0
119
+ C C85 1 0.48287949 0.32380678 0.32779140 1 -0.018175 0 -0.236258 -0.394004 0 3.967295 0
120
+ C C86 1 0.48684402 0.31523375 0.66837722 1 -0.045011 0 -0.236809 -0.394883 0 3.968212 0
121
+ C C87 1 0.51313629 0.68475589 0.33161074 1 -0.044456 0 -0.236725 -0.394861 0 3.968129 0
122
+ C C88 1 0.48684623 0.31043292 0.79098750 1 -0.067098 0 -0.235977 -0.384254 0 3.989634 0
123
+ C C89 1 0.51316670 0.68953868 0.20899617 1 -0.068068 0 -0.235976 -0.384107 0 3.989238 0
124
+ C C90 1 0.97385661 0.40730570 0.56204265 1 -0.037561 0 -0.21048 -0.415234 0 3.915856 0
125
+ C C91 1 0.02614513 0.59268394 0.43796331 1 -0.038201 0 -0.210594 -0.415231 0 3.915697 0
126
+ I I92 1 0.84783252 0.49139688 0.05646835 1 0.191872 0 0.110716 0.014621 0 1.554826 0
127
+ I I93 1 0.15214410 0.50859642 0.94354635 1 0.191756 0 0.11081 0.014786 0 1.554919 0
128
+ N N94 1 0.49900862 0.51112148 0.14914335 1 -1.23704 0 -0.238139 -0.212757 0 3.665361 0
129
+ N N95 1 0.50100397 0.48879119 0.85086531 1 -1.23638 0 -0.2381 -0.212638 0 3.66604 0
130
+ N N96 1 0.76789024 0.53211844 0.48935534 1 -1.095443 0 -0.259977 -0.260627 0 3.091844 0
131
+ N N97 1 0.23211952 0.46786111 0.51064702 1 -1.094959 0 -0.260073 -0.260594 0 3.092119 0
132
+ O O98 1 0.63052393 0.35645537 0.49561357 1 -1.129374 0 -0.318428 -0.542521 0 2.223088 0
133
+ O O99 1 0.36945761 0.64352711 0.50439212 1 -1.126338 0 -0.318512 -0.542658 0 2.22217 0
134
+ O O100 1 0.44871775 0.35047745 0.50016402 1 -1.143804 0 -0.315641 -0.559838 0 2.273091 0
135
+ O O101 1 0.55128420 0.64950066 0.49982968 1 -1.144178 0 -0.315405 -0.559677 0 2.273536 0
136
+ O O102 1 0.59374296 0.50039468 0.58278863 1 -1.156058 0 -0.318379 -0.550944 0 2.295778 0
137
+ O O103 1 0.40622859 0.49958349 0.41721143 1 -1.155685 0 -0.318478 -0.551082 0 2.294991 0
138
+ O O104 1 0.41273891 0.49677712 0.58792145 1 -1.152166 0 -0.316768 -0.549664 0 2.300854 0
139
+ O O105 1 0.58723132 0.50319817 0.41207104 1 -1.152325 0 -0.316508 -0.549199 0 2.301398 0
140
+ O O106 1 0.31733288 0.52035971 0.15657908 1 -1.098844 0 -0.266228 -0.419751 0 2.102303 0
141
+ O O107 1 0.68268211 0.47965437 0.84342817 1 -1.098688 0 -0.266308 -0.419847 0 2.102241 0
142
+ O O108 1 0.68010224 0.49158212 0.14693308 1 -1.100752 0 -0.270062 -0.418151 0 2.182356 0
143
+ O O109 1 0.31990852 0.50824349 0.85306258 1 -1.10089 0 -0.269972 -0.418447 0 2.182324 0
qmof_database/relaxed_structures/qmof-4780535.cif ADDED
@@ -0,0 +1,126 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH34C32(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.61329210
5
+ _cell_length_b 9.34723941
6
+ _cell_length_c 9.48113193
7
+ _cell_angle_alpha 86.45474461
8
+ _cell_angle_beta 86.84860779
9
+ _cell_angle_gamma 78.49658339
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH34C32(NO)6
12
+ _chemical_formula_sum 'Zn1 H34 C32 N6 O6'
13
+ _cell_volume 745.85613417
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.00000047 0.00000072 0.99999842 1 0 1.123254 0 1.715964 0 0 0.957724 0 2.147738 0 0 1.00332 0 2.095093 0 0 0.67627 0.923293 0 2.186475 0
49
+ H H1 1 0.01689415 0.30190260 0.13744978 1 0 0.108943 0 0.981922 0 0 0.11664 0 1.048796 0 0 0.119983 0 1.045943 0 0 0.105334 0.114059 0 1.051111 0
50
+ H H2 1 0.98309734 0.69810661 0.86255225 1 0 0.108989 0 0.981898 0 0 0.116702 0 1.048713 0 0 0.120045 0 1.045859 0 0 0.105339 0.114084 0 1.051069 0
51
+ H H3 1 0.96849681 0.50656346 0.30125399 1 0 0.079152 0 0.990566 0 0 0.091017 0 1.05445 0 0 0.09276 0 1.055164 0 0 0.093614 0.090476 0 1.052215 0
52
+ H H4 1 0.03149552 0.49343594 0.69875286 1 0 0.079189 0 0.990477 0 0 0.091059 0 1.054356 0 0 0.092796 0 1.055073 0 0 0.093627 0.090513 0 1.052119 0
53
+ H H5 1 0.83030745 0.48327149 0.53572384 1 0 0.080713 0 0.968722 0 0 0.091868 0 1.030432 0 0 0.094256 0 1.030402 0 0 0.092999 0.089967 0 1.030925 0
54
+ H H6 1 0.16969001 0.51672570 0.46428188 1 0 0.080706 0 0.968738 0 0 0.091899 0 1.03041 0 0 0.09429 0 1.030377 0 0 0.093006 0.089998 0 1.030906 0
55
+ H H7 1 0.74564586 0.24968712 0.61740746 1 0 0.109136 0 0.99342 0 0 0.116176 0 1.060496 0 0 0.11902 0 1.059605 0 0 0.102201 0.114085 0 1.060854 0
56
+ H H8 1 0.25435532 0.75030895 0.38259712 1 0 0.109109 0 0.993495 0 0 0.116151 0 1.060558 0 0 0.118996 0 1.059667 0 0 0.102185 0.114061 0 1.060914 0
57
+ H H9 1 0.71063524 0.79746624 0.24668100 1 0 0.1413 0 0.927137 0 0 0.162632 0 0.985935 0 0 0.165349 0 0.983912 0 0 0.105232 0.160532 0 0.988274 0
58
+ H H10 1 0.28936607 0.20254072 0.75331548 1 0 0.141292 0 0.927141 0 0 0.162639 0 0.985921 0 0 0.165357 0 0.983903 0 0 0.105248 0.160539 0 0.988262 0
59
+ H H11 1 0.85225268 0.72186264 0.37523018 1 0 0.116087 0 0.970475 0 0 0.134389 0 1.036731 0 0 0.136253 0 1.036552 0 0 0.094767 0.13404 0 1.034396 0
60
+ H H12 1 0.14774589 0.27814649 0.62476207 1 0 0.116068 0 0.97036 0 0 0.134365 0 1.036631 0 0 0.136233 0 1.03645 0 0 0.094746 0.134018 0 1.034296 0
61
+ H H13 1 0.91514399 0.75205227 0.19459410 1 0 0.151503 0 0.955659 0 0 0.171811 0 1.010548 0 0 0.174293 0 1.009709 0 0 0.106189 0.170227 0 1.010951 0
62
+ H H14 1 0.08485426 0.24795253 0.80540477 1 0 0.151483 0 0.955618 0 0 0.171793 0 1.010524 0 0 0.174275 0 1.009685 0 0 0.106181 0.17021 0 1.010926 0
63
+ H H15 1 0.77566602 0.97499048 0.65114501 1 0 0.087556 0 0.931521 0 0 0.099535 0 0.997789 0 0 0.100354 0 0.997878 0 0 0.113147 0.098999 0 0.997391 0
64
+ H H16 1 0.22432917 0.02500668 0.34885448 1 0 0.087545 0 0.931456 0 0 0.099526 0 0.997713 0 0 0.100342 0 0.997808 0 0 0.113139 0.098963 0 0.997344 0
65
+ H H17 1 0.74042140 0.83192239 0.55113331 1 0 0.070807 0 0.929379 0 0 0.090494 0 0.985931 0 0 0.090594 0 0.987005 0 0 0.110528 0.089854 0 0.986136 0
66
+ H H18 1 0.25958084 0.16807470 0.44885956 1 0 0.070842 0 0.929395 0 0 0.090443 0 0.986027 0 0 0.090568 0 0.987069 0 0 0.110534 0.089804 0 0.986227 0
67
+ H H19 1 0.49284743 0.97878731 0.66263490 1 0 0.073175 0 0.944796 0 0 0.092326 0 1.004418 0 0 0.092657 0 1.005166 0 0 0.095822 0.09208 0 1.003741 0
68
+ H H20 1 0.50715199 0.02120105 0.33735760 1 0 0.073127 0 0.944901 0 0 0.092329 0 1.004425 0 0 0.092659 0 1.005174 0 0 0.095794 0.092079 0 1.003753 0
69
+ H H21 1 0.52811000 0.13750903 0.56817146 1 0 0.072592 0 0.934462 0 0 0.092592 0 0.994187 0 0 0.093242 0 0.994667 0 0 0.094236 0.091875 0 0.994225 0
70
+ H H22 1 0.47188361 0.86248483 0.43182304 1 0 0.072627 0 0.934449 0 0 0.092565 0 0.994232 0 0 0.093216 0 0.99471 0 0 0.094223 0.091846 0 0.994272 0
71
+ H H23 1 0.13659758 0.51144231 0.03022900 1 0 0.077231 0 0.939742 0 0 0.085492 0 1.006234 0 0 0.08828 0 1.003436 0 0 0.113721 0.083256 0 1.008706 0
72
+ H H24 1 0.86340731 0.48855814 0.96977830 1 0 0.077216 0 0.939684 0 0 0.085476 0 1.006205 0 0 0.088265 0 1.003405 0 0 0.113732 0.08324 0 1.008676 0
73
+ H H25 1 0.64383953 0.34044134 0.25769961 1 0 0.097047 0 1.003847 0 0 0.104603 0 1.068556 0 0 0.106133 0 1.0716 0 0 0.099431 0.103392 0 1.066495 0
74
+ H H26 1 0.35616586 0.65955690 0.74230360 1 0 0.097096 0 1.003804 0 0 0.104665 0 1.068495 0 0 0.106197 0 1.071537 0 0 0.099457 0.103454 0 1.066436 0
75
+ H H27 1 0.49810296 0.16977770 0.15093748 1 0 0.078792 0 0.925282 0 0 0.09119 0 0.980683 0 0 0.094048 0 0.97817 0 0 0.117341 0.089433 0 0.981942 0
76
+ H H28 1 0.50190246 0.83022051 0.84906256 1 0 0.078805 0 0.925293 0 0 0.091203 0 0.98067 0 0 0.094063 0 0.978155 0 0 0.117333 0.089446 0 0.981928 0
77
+ H H29 1 0.52846309 0.61093203 0.23961495 1 0 0.101068 0 0.940222 0 0 0.111148 0 1.001287 0 0 0.114638 0 0.998175 0 0 0.108694 0.10805 0 1.004617 0
78
+ H H30 1 0.47154014 0.38906516 0.76039474 1 0 0.101102 0 0.940207 0 0 0.111151 0 1.001304 0 0 0.114642 0 0.99819 0 0 0.108747 0.10805 0 1.004644 0
79
+ H H31 1 0.27722124 0.99416383 0.08375282 1 0 0.4096 0 0.903958 0 0 0.377016 0 0.971304 0 0 0.389273 0 0.95335 0 0 0.278885 0.367904 0 0.984427 0
80
+ H H32 1 0.72278597 0.00583210 0.91623147 1 0 0.409619 0 0.903915 0 0 0.377002 0 0.971302 0 0 0.389257 0 0.953352 0 0 0.278891 0.367889 0 0.984427 0
81
+ H H33 1 0.23944506 0.17282158 0.04752562 1 0 0.387912 0 0.932334 0 0 0.345979 0 1.015055 0 0 0.357211 0 0.998992 0 0 0.276198 0.336289 0 1.028989 0
82
+ H H34 1 0.76055294 0.82717885 0.95247354 1 0 0.387891 0 0.932369 0 0 0.345967 0 1.015075 0 0 0.357198 0 0.999012 0 0 0.276173 0.336277 0 1.029007 0
83
+ C C35 1 0.83710077 0.14790119 0.42202019 1 0 0.100051 0 3.798489 0 0 0.08711 0 4.047715 0 0 0.091659 0 4.068855 0 0 0.086979 0.08356 0 4.034928 0
84
+ C C36 1 0.16289349 0.85210035 0.57798117 1 0 0.100031 0 3.798482 0 0 0.087036 0 4.047696 0 0 0.091586 0 4.068837 0 0 0.08698 0.083486 0 4.034908 0
85
+ C C37 1 0.91196551 0.16076832 0.28648374 1 0 0.14743 0 3.843729 0 0 0.144248 0 4.09572 0 0 0.148394 0 4.117041 0 0 0.084038 0.14139 0 4.080563 0
86
+ C C38 1 0.08803084 0.83923432 0.71351851 1 0 0.14747 0 3.843733 0 0 0.144274 0 4.095753 0 0 0.148419 0 4.117078 0 0 0.084008 0.141417 0 4.080591 0
87
+ C C39 1 0.96081248 0.29078706 0.24171894 1 0 -0.137756 0 3.758116 0 0 -0.160855 0 4.016248 0 0 -0.162367 0 4.035123 0 0 -0.09578 -0.159732 0 4.003377 0
88
+ C C40 1 0.03918363 0.70921667 0.75828431 1 0 -0.137809 0 3.758284 0 0 -0.160905 0 4.016394 0 0 -0.162417 0 4.035268 0 0 -0.095706 -0.159749 0 4.003532 0
89
+ C C41 1 0.93153834 0.40434094 0.33398488 1 0 -0.104327 0 3.818894 0 0 -0.11968 0 4.072467 0 0 -0.122899 0 4.096374 0 0 -0.110054 -0.117724 0 4.05517 0
90
+ C C42 1 0.06845591 0.59566061 0.66601753 1 0 -0.104402 0 3.818857 0 0 -0.119762 0 4.072431 0 0 -0.122973 0 4.09634 0 0 -0.110106 -0.117795 0 4.055119 0
91
+ C C43 1 0.85388206 0.39093196 0.46757264 1 0 -0.084508 0 3.810074 0 0 -0.098106 0 4.061558 0 0 -0.100105 0 4.084224 0 0 -0.106414 -0.096779 0 4.045969 0
92
+ C C44 1 0.14611288 0.60906631 0.53242890 1 0 -0.084505 0 3.809905 0 0 -0.098144 0 4.061397 0 0 -0.100144 0 4.08406 0 0 -0.106427 -0.096818 0 4.045807 0
93
+ C C45 1 0.80577817 0.26163305 0.51460260 1 0 -0.15681 0 3.76206 0 0 -0.174804 0 4.016166 0 0 -0.177564 0 4.035891 0 0 -0.10321 -0.17276 0 4.002525 0
94
+ C C46 1 0.19421607 0.73836851 0.48540086 1 0 -0.156755 0 3.761968 0 0 -0.17474 0 4.01608 0 0 -0.177501 0 4.035805 0 0 -0.103207 -0.172696 0 4.00244 0
95
+ C C47 1 0.85347172 0.94345323 0.30814620 1 0 0.42101 0 3.65981 0 0 0.393341 0 3.936836 0 0 0.412283 0 3.948916 0 0 0.237011 0.380439 0 3.928918 0
96
+ C C48 1 0.14652449 0.05655044 0.69184755 1 0 0.420813 0 3.659855 0 0 0.39312 0 3.936861 0 0 0.412063 0 3.948945 0 0 0.236918 0.380217 0 3.928945 0
97
+ C C49 1 0.83153445 0.79475994 0.28009296 1 0 -0.400768 0 3.696682 0 0 -0.484125 0 3.937486 0 0 -0.488717 0 3.942445 0 0 -0.235974 -0.481019 0 3.932325 0
98
+ C C50 1 0.16846292 0.20524373 0.71990074 1 0 -0.400669 0 3.696525 0 0 -0.484034 0 3.937336 0 0 -0.488639 0 3.942308 0 0 -0.235916 -0.480929 0 3.932174 0
99
+ C C51 1 0.72042265 0.95127889 0.55589019 1 0 0.016782 0 3.621963 0 0 -0.043169 0 3.879582 0 0 -0.038744 0 3.891353 0 0 -0.051162 -0.04612 0 3.871953 0
100
+ C C52 1 0.27957724 0.04871822 0.44410489 1 0 0.016809 0 3.622065 0 0 -0.043133 0 3.879598 0 0 -0.03872 0 3.891369 0 0 -0.051121 -0.046064 0 3.871969 0
101
+ C C53 1 0.54351810 0.01826776 0.56220994 1 0 -0.128218 0 3.690862 0 0 -0.17398 0 3.958727 0 0 -0.17504 0 3.972406 0 0 -0.165638 -0.172841 0 3.948801 0
102
+ C C54 1 0.45647921 0.98172500 0.43778553 1 0 -0.128388 0 3.691116 0 0 -0.174045 0 3.95886 0 0 -0.17511 0 3.972549 0 0 -0.165699 -0.172901 0 3.94892 0
103
+ C C55 1 0.25818970 0.74318141 0.11320904 1 0 0.644572 0 3.928339 0 0 0.590742 0 4.229936 0 0 0.624774 0 4.223749 0 0 0.205788 0.567815 0 4.232533 0
104
+ C C56 1 0.74181621 0.25682008 0.88679077 1 0 0.644593 0 3.928286 0 0 0.590761 0 4.229868 0 0 0.624793 0 4.22368 0 0 0.205768 0.567834 0 4.232466 0
105
+ C C57 1 0.32401959 0.58112711 0.13335286 1 0 -0.122748 0 3.748686 0 0 -0.098357 0 3.987162 0 0 -0.110427 0 4.012081 0 0 -0.016298 -0.090841 0 3.970789 0
106
+ C C58 1 0.67598650 0.41887331 0.86665123 1 0 -0.122823 0 3.748626 0 0 -0.098405 0 3.987067 0 0 -0.110475 0 4.011983 0 0 -0.016312 -0.090888 0 3.970696 0
107
+ C C59 1 0.24899305 0.47628289 0.08191375 1 0 0.11847 0 3.696455 0 0 0.082071 0 3.950992 0 0 0.089144 0 3.968759 0 0 0.050777 0.076901 0 3.940045 0
108
+ C C60 1 0.75100881 0.52371538 0.91809383 1 0 0.118531 0 3.696491 0 0 0.082115 0 3.951049 0 0 0.089191 0 3.968814 0 0 0.050811 0.076945 0 3.940101 0
109
+ C C61 1 0.53091851 0.38214312 0.20939654 1 0 -0.125757 0 3.744096 0 0 -0.134997 0 3.992944 0 0 -0.142296 0 4.015709 0 0 -0.08801 -0.129993 0 3.976902 0
110
+ C C62 1 0.46908475 0.61785405 0.79060999 1 0 -0.1259 0 3.744251 0 0 -0.135152 0 3.993083 0 0 -0.142453 0 4.015848 0 0 -0.088086 -0.130147 0 3.977041 0
111
+ C C63 1 0.44933268 0.28704944 0.15124147 1 0 0.128315 0 3.707985 0 0 0.096665 0 3.964207 0 0 0.103621 0 3.98035 0 0 0.047241 0.092762 0 3.952839 0
112
+ C C64 1 0.55067274 0.71294878 0.84875963 1 0 0.128377 0 3.707996 0 0 0.096762 0 3.964176 0 0 0.103717 0 3.980318 0 0 0.047361 0.092859 0 3.952807 0
113
+ C C65 1 0.46734953 0.53133914 0.19962214 1 0 -0.014026 0 3.711199 0 0 -0.041082 0 3.956043 0 0 -0.036516 0 3.973887 0 0 -0.063319 -0.043713 0 3.94407 0
114
+ C C66 1 0.53265467 0.46865912 0.80038428 1 0 -0.013972 0 3.711195 0 0 -0.04102 0 3.956048 0 0 -0.036452 0 3.973892 0 0 -0.06337 -0.043653 0 3.944073 0
115
+ N N67 1 0.80322139 0.00868502 0.43326456 1 0 -0.180268 0 3.466086 0 0 -0.095454 0 3.687743 0 0 -0.113233 0 3.711551 0 0 -0.244795 -0.083844 0 3.673232 0
116
+ N N68 1 0.19677875 0.99131647 0.56673022 1 0 -0.18028 0 3.46623 0 0 -0.095308 0 3.687681 0 0 -0.113087 0 3.711498 0 0 -0.244768 -0.083694 0 3.673161 0
117
+ N N69 1 0.92070892 0.03161541 0.21856668 1 0 -0.476794 0 3.11773 0 0 -0.417817 0 3.395316 0 0 -0.438953 0 3.406851 0 0 -0.338989 -0.403732 0 3.387134 0
118
+ N N70 1 0.07928747 0.96838720 0.78143136 1 0 -0.476675 0 3.117598 0 0 -0.41772 0 3.395219 0 0 -0.438857 0 3.406758 0 0 -0.33899 -0.403637 0 3.38704 0
119
+ N N71 1 0.30961565 0.33230596 0.09003606 1 0 -0.321103 0 3.165014 0 0 -0.259947 0 3.41804 0 0 -0.274247 0 3.434198 0 0 -0.309786 -0.249594 0 3.408152 0
120
+ N N72 1 0.69038977 0.66769226 0.90996503 1 0 -0.321142 0 3.165054 0 0 -0.26002 0 3.418106 0 0 -0.27432 0 3.434263 0 0 -0.309884 -0.249666 0 3.408215 0
121
+ O O73 1 0.12589045 0.77977547 0.05335937 1 0 -0.651034 0 2.051971 0 0 -0.581216 0 2.306209 0 0 -0.609641 0 2.296964 0 0 -0.315611 -0.56055 0 2.311605 0
122
+ O O74 1 0.87410932 0.22022172 0.94664836 1 0 -0.650918 0 2.052039 0 0 -0.581131 0 2.306325 0 0 -0.609564 0 2.297092 0 0 -0.315495 -0.560467 0 2.311728 0
123
+ O O75 1 0.34030911 0.82895358 0.15637352 1 0 -0.625278 0 1.945394 0 0 -0.576074 0 2.172454 0 0 -0.599802 0 2.162455 0 0 -0.321704 -0.557364 0 2.177271 0
124
+ O O76 1 0.65970343 0.17105001 0.84361532 1 0 -0.625353 0 1.945235 0 0 -0.5761 0 2.172267 0 0 -0.599827 0 2.162271 0 0 -0.32177 -0.55739 0 2.17709 0
125
+ O O77 1 0.21645313 0.07652366 0.02372983 1 0 -0.851423 0 1.949358 0 0 -0.788276 0 2.166323 0 0 -0.809323 0 2.130267 0 0 -0.591532 -0.772413 0 2.193992 0
126
+ O O78 1 0.78354491 0.92347675 0.97626617 1 0 -0.851421 0 1.949286 0 0 -0.788255 0 2.166297 0 0 -0.809299 0 2.130236 0 0 -0.591511 -0.772393 0 2.193962 0
qmof_database/relaxed_structures/qmof-4809ee4.cif ADDED
@@ -0,0 +1,183 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH12C15NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.02654603
5
+ _cell_length_b 13.19449661
6
+ _cell_length_c 14.95610776
7
+ _cell_angle_alpha 89.99961502
8
+ _cell_angle_beta 89.99960370
9
+ _cell_angle_gamma 90.00012294
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH12C15NO5
12
+ _chemical_formula_sum 'K4 H48 C60 N4 O20'
13
+ _cell_volume 1386.60674023
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 0.78796300 0.69720167 0.41921266 1 0 0.920556 0 0.498241 0 0 0.877336 0 0.681025 0 0 0.89278 0 0.656382 0 0 0.81537 0.865711 0 0.698733 0
49
+ K K1 1 0.71203367 0.30279968 0.91921436 1 0 0.920559 0 0.498266 0 0 0.877324 0 0.681057 0 0 0.892768 0 0.656413 0 0 0.815368 0.865703 0 0.698765 0
50
+ K K2 1 0.21203001 0.19719794 0.08078813 1 0 0.920561 0 0.498285 0 0 0.877324 0 0.681083 0 0 0.892753 0 0.656459 0 0 0.815373 0.865705 0 0.698787 0
51
+ K K3 1 0.28796389 0.80279857 0.58078796 1 0 0.920551 0 0.498276 0 0 0.877325 0 0.681069 0 0 0.892773 0 0.656415 0 0 0.8154 0.865717 0 0.69877 0
52
+ H H4 1 0.67111832 0.17760185 0.75920525 1 0 0.091138 0 0.969498 0 0 0.09926 0 1.035726 0 0 0.102266 0 1.033668 0 0 0.108437 0.097071 0 1.037153 0
53
+ H H5 1 0.82889632 0.82239540 0.25920535 1 0 0.091129 0 0.969484 0 0 0.099332 0 1.035641 0 0 0.10234 0 1.03358 0 0 0.108469 0.097132 0 1.037077 0
54
+ H H6 1 0.32888016 0.67760488 0.74079313 1 0 0.091169 0 0.969497 0 0 0.099307 0 1.035698 0 0 0.102313 0 1.033643 0 0 0.108469 0.097107 0 1.03714 0
55
+ H H7 1 0.17110002 0.32238966 0.24079203 1 0 0.091166 0 0.969541 0 0 0.099316 0 1.035761 0 0 0.102329 0 1.03368 0 0 0.108483 0.097134 0 1.037184 0
56
+ H H8 1 0.68702102 0.00535606 0.69129301 1 0 0.105535 0 0.93677 0 0 0.116371 0 0.993469 0 0 0.119937 0 0.991837 0 0 0.111407 0.113673 0 0.994985 0
57
+ H H9 1 0.81298749 0.99464247 0.19129481 1 0 0.105571 0 0.936786 0 0 0.116407 0 0.993467 0 0 0.119987 0 0.991817 0 0 0.111413 0.113711 0 0.994981 0
58
+ H H10 1 0.31297678 0.50535932 0.80870505 1 0 0.105527 0 0.936802 0 0 0.1164 0 0.993463 0 0 0.119937 0 0.991865 0 0 0.111419 0.113704 0 0.99498 0
59
+ H H11 1 0.18699673 0.49463698 0.30870020 1 0 0.105569 0 0.936809 0 0 0.116411 0 0.993489 0 0 0.119975 0 0.991858 0 0 0.111394 0.113713 0 0.995006 0
60
+ H H12 1 0.69882511 0.98614895 0.52637552 1 0 0.104124 0 0.961063 0 0 0.116096 0 1.020441 0 0 0.1195 0 1.017393 0 0 0.115688 0.113606 0 1.022698 0
61
+ H H13 1 0.80117583 0.01385236 0.02637716 1 0 0.104053 0 0.96112 0 0 0.116045 0 1.020481 0 0 0.119449 0 1.017434 0 0 0.115691 0.113556 0 1.022743 0
62
+ H H14 1 0.30117601 0.48614840 0.97362170 1 0 0.104067 0 0.96106 0 0 0.116056 0 1.020419 0 0 0.119459 0 1.01737 0 0 0.115688 0.113566 0 1.022674 0
63
+ H H15 1 0.19880791 0.51384664 0.47361603 1 0 0.104114 0 0.960876 0 0 0.116092 0 1.020253 0 0 0.119496 0 1.017201 0 0 0.115686 0.113601 0 1.02251 0
64
+ H H16 1 0.71284123 0.06246973 0.37650836 1 0 0.109838 0 0.954736 0 0 0.118549 0 1.020112 0 0 0.121984 0 1.017532 0 0 0.108073 0.115977 0 1.022094 0
65
+ H H17 1 0.78715321 0.93753422 0.87651141 1 0 0.10987 0 0.954781 0 0 0.118572 0 1.020145 0 0 0.122007 0 1.017563 0 0 0.108095 0.116002 0 1.022131 0
66
+ H H18 1 0.28716833 0.56246602 0.12348788 1 0 0.109882 0 0.954708 0 0 0.11857 0 1.020117 0 0 0.122005 0 1.017531 0 0 0.108081 0.116001 0 1.022097 0
67
+ H H19 1 0.21282921 0.43752941 0.62348544 1 0 0.109862 0 0.954749 0 0 0.118558 0 1.020133 0 0 0.121999 0 1.01754 0 0 0.108105 0.115987 0 1.022117 0
68
+ H H20 1 0.70641091 0.21547176 0.27925000 1 0 0.108068 0 0.943184 0 0 0.121389 0 0.996368 0 0 0.124386 0 0.995725 0 0 0.110819 0.119232 0 0.996961 0
69
+ H H21 1 0.79358067 0.78453595 0.77924924 1 0 0.108038 0 0.943117 0 0 0.121402 0 0.996277 0 0 0.124398 0 0.995632 0 0 0.110866 0.119251 0 0.996855 0
70
+ H H22 1 0.29360494 0.71546429 0.22074935 1 0 0.10802 0 0.943195 0 0 0.121284 0 0.996436 0 0 0.124283 0 0.995796 0 0 0.110785 0.119136 0 0.997006 0
71
+ H H23 1 0.20640969 0.28453267 0.72074850 1 0 0.108037 0 0.943072 0 0 0.121358 0 0.996266 0 0 0.12436 0 0.995625 0 0 0.110828 0.119205 0 0.996848 0
72
+ H H24 1 0.70401980 0.38909388 0.34969495 1 0 0.10429 0 0.94569 0 0 0.115902 0 1.005568 0 0 0.118876 0 1.003244 0 0 0.11423 0.113707 0 1.00732 0
73
+ H H25 1 0.79598214 0.61091178 0.84969455 1 0 0.104112 0 0.945778 0 0 0.115833 0 1.005573 0 0 0.118806 0 1.003251 0 0 0.114191 0.113644 0 1.007314 0
74
+ H H26 1 0.29599530 0.88908922 0.15030537 1 0 0.104147 0 0.945832 0 0 0.115879 0 1.005591 0 0 0.118853 0 1.003267 0 0 0.114216 0.113684 0 1.007338 0
75
+ H H27 1 0.20401893 0.11090828 0.65030556 1 0 0.104335 0 0.945688 0 0 0.115988 0 1.005525 0 0 0.118961 0 1.003201 0 0 0.114266 0.113792 0 1.007278 0
76
+ H H28 1 0.63223105 0.53396267 0.72237650 1 0 0.081476 0 0.928588 0 0 0.093291 0 0.9876 0 0 0.095527 0 0.985983 0 0 0.123867 0.091669 0 0.98887 0
77
+ H H29 1 0.86776847 0.46603563 0.22237590 1 0 0.081493 0 0.92857 0 0 0.09329 0 0.987599 0 0 0.095522 0 0.985985 0 0 0.123871 0.091667 0 0.988861 0
78
+ H H30 1 0.36776829 0.03396672 0.77762474 1 0 0.081417 0 0.928595 0 0 0.093237 0 0.987614 0 0 0.095469 0 0.985997 0 0 0.123835 0.091611 0 0.988876 0
79
+ H H31 1 0.13223128 0.96603209 0.27762664 1 0 0.081436 0 0.928576 0 0 0.09327 0 0.987574 0 0 0.095506 0 0.985958 0 0 0.123827 0.09164 0 0.988837 0
80
+ H H32 1 0.97822045 0.52280523 0.71077000 1 0 0.111859 0 0.941416 0 0 0.134505 0 1.00093 0 0 0.136097 0 1.000612 0 0 0.095571 0.133285 0 1.001255 0
81
+ H H33 1 0.52178209 0.47720149 0.21076580 1 0 0.111928 0 0.941417 0 0 0.134558 0 1.000934 0 0 0.136148 0 1.000617 0 0 0.095582 0.133339 0 1.001257 0
82
+ H H34 1 0.02178027 0.02279970 0.78923599 1 0 0.111848 0 0.941396 0 0 0.134476 0 1.00093 0 0 0.136067 0 1.000612 0 0 0.095533 0.133256 0 1.001254 0
83
+ H H35 1 0.47821629 0.97719826 0.28923467 1 0 0.111857 0 0.941457 0 0 0.134502 0 1.000957 0 0 0.136097 0 1.000638 0 0 0.09554 0.13328 0 1.001284 0
84
+ H H36 1 0.91068407 0.65157560 0.69625258 1 0 0.109947 0 0.963331 0 0 0.1338 0 1.02315 0 0 0.134602 0 1.023959 0 0 0.099126 0.133191 0 1.022595 0
85
+ H H37 1 0.58930729 0.34842896 0.19624892 1 0 0.110048 0 0.963329 0 0 0.133882 0 1.02311 0 0 0.134685 0 1.023922 0 0 0.09921 0.133279 0 1.022548 0
86
+ H H38 1 0.08930862 0.15157231 0.80375197 1 0 0.110051 0 0.963375 0 0 0.13387 0 1.023177 0 0 0.134672 0 1.02399 0 0 0.099194 0.133267 0 1.022613 0
87
+ H H39 1 0.41069200 0.84842554 0.30375298 1 0 0.11003 0 0.963353 0 0 0.133835 0 1.023178 0 0 0.134638 0 1.02399 0 0 0.099172 0.133227 0 1.022618 0
88
+ H H40 1 0.97676117 0.57831742 0.60194674 1 0 0.107553 0 0.95591 0 0 0.12739 0 1.022223 0 0 0.129493 0 1.020993 0 0 0.099408 0.125843 0 1.023127 0
89
+ H H41 1 0.52324294 0.42169164 0.10194353 1 0 0.107516 0 0.955985 0 0 0.127338 0 1.022309 0 0 0.12944 0 1.021079 0 0 0.099379 0.125792 0 1.023218 0
90
+ H H42 1 0.02324404 0.07831106 0.89805825 1 0 0.107532 0 0.95601 0 0 0.127372 0 1.022315 0 0 0.129476 0 1.021084 0 0 0.099365 0.125825 0 1.023226 0
91
+ H H43 1 0.47675948 0.92168682 0.39805727 1 0 0.107515 0 0.95599 0 0 0.127355 0 1.022294 0 0 0.129459 0 1.021066 0 0 0.099366 0.125806 0 1.023205 0
92
+ H H44 1 0.31496696 0.71146047 0.39197235 1 0 0.415099 0 0.899968 0 0 0.386181 0 0.962363 0 0 0.397076 0 0.946104 0 0 0.280412 0.378476 0 0.973851 0
93
+ H H45 1 0.18502811 0.28853671 0.89197088 1 0 0.415087 0 0.899993 0 0 0.386186 0 0.962358 0 0 0.397076 0 0.946108 0 0 0.280428 0.378482 0 0.973841 0
94
+ H H46 1 0.68502895 0.21146315 0.10802969 1 0 0.415085 0 0.900001 0 0 0.386172 0 0.962386 0 0 0.397064 0 0.946133 0 0 0.280412 0.378471 0 0.973868 0
95
+ H H47 1 0.81497081 0.78853904 0.60803085 1 0 0.415078 0 0.899995 0 0 0.386171 0 0.962369 0 0 0.397064 0 0.946114 0 0 0.280407 0.37847 0 0.973849 0
96
+ H H48 1 0.40585313 0.62593146 0.45023561 1 0 0.39713 0 0.907925 0 0 0.369841 0 0.972834 0 0 0.379162 0 0.95894 0 0 0.283472 0.363213 0 0.982716 0
97
+ H H49 1 0.09414110 0.37406603 0.95023326 1 0 0.397104 0 0.907915 0 0 0.369837 0 0.972812 0 0 0.379159 0 0.958918 0 0 0.283487 0.363212 0 0.98269 0
98
+ H H50 1 0.59414244 0.12593448 0.04976627 1 0 0.397109 0 0.907902 0 0 0.369841 0 0.972805 0 0 0.379164 0 0.95891 0 0 0.283492 0.363219 0 0.98268 0
99
+ H H51 1 0.90585674 0.87406740 0.54976730 1 0 0.397103 0 0.907916 0 0 0.369833 0 0.972819 0 0 0.379155 0 0.958925 0 0 0.28348 0.363207 0 0.982698 0
100
+ C C52 1 0.66949118 0.35751507 0.67346784 1 0 0.524006 0 3.795078 0 0 0.478192 0 4.080442 0 0 0.5087 0 4.080006 0 0 0.251001 0.457677 0 4.080191 0
101
+ C C53 1 0.83051901 0.64248436 0.17346098 1 0 0.524233 0 3.794795 0 0 0.478391 0 4.080191 0 0 0.508902 0 4.079755 0 0 0.251136 0.457874 0 4.079934 0
102
+ C C54 1 0.33051228 0.85751593 0.82653348 1 0 0.524108 0 3.794977 0 0 0.478301 0 4.080317 0 0 0.50881 0 4.079884 0 0 0.251073 0.457784 0 4.080066 0
103
+ C C55 1 0.16948232 0.14248023 0.32653813 1 0 0.524397 0 3.794708 0 0 0.478517 0 4.080111 0 0 0.509028 0 4.079673 0 0 0.25114 0.457994 0 4.079858 0
104
+ C C56 1 0.68096064 0.25583799 0.63319963 1 0 -0.120869 0 3.809331 0 0 -0.105467 0 4.048816 0 0 -0.117513 0 4.07513 0 0 -0.016875 -0.097848 0 4.031372 0
105
+ C C57 1 0.81905725 0.74416250 0.13320089 1 0 -0.121057 0 3.809494 0 0 -0.105579 0 4.049025 0 0 -0.117634 0 4.075348 0 0 -0.016942 -0.097955 0 4.031574 0
106
+ C C58 1 0.31904812 0.75583777 0.86679829 1 0 -0.120933 0 3.809372 0 0 -0.105469 0 4.048876 0 0 -0.11752 0 4.0752 0 0 -0.016921 -0.09784 0 4.031424 0
107
+ C C59 1 0.18094021 0.24415732 0.36679896 1 0 -0.121104 0 3.809489 0 0 -0.105569 0 4.048996 0 0 -0.117624 0 4.075319 0 0 -0.01692 -0.097933 0 4.031535 0
108
+ C C60 1 0.69064316 0.24547873 0.53905215 1 0 0.033282 0 3.786409 0 0 0.034222 0 4.009876 0 0 0.037625 0 4.035235 0 0 0.002187 0.032255 0 3.992908 0
109
+ C C61 1 0.80937183 0.75452172 0.03905271 1 0 0.033461 0 3.786126 0 0 0.034221 0 4.009824 0 0 0.037621 0 4.035181 0 0 0.002257 0.03225 0 3.99286 0
110
+ C C62 1 0.30936983 0.74547930 0.96094649 1 0 0.033351 0 3.786212 0 0 0.034129 0 4.009939 0 0 0.037527 0 4.035298 0 0 0.002272 0.03216 0 3.992974 0
111
+ C C63 1 0.19062282 0.25451735 0.46094573 1 0 0.033423 0 3.786031 0 0 0.034136 0 4.009768 0 0 0.037543 0 4.035124 0 0 0.002267 0.032164 0 3.992802 0
112
+ C C64 1 0.69727003 0.33188315 0.48301458 1 0 -0.114928 0 3.795657 0 0 -0.100898 0 4.037917 0 0 -0.112301 0 4.062303 0 0 -0.015641 -0.093687 0 4.021757 0
113
+ C C65 1 0.80274563 0.66811771 0.98301181 1 0 -0.115095 0 3.79576 0 0 -0.100997 0 4.03819 0 0 -0.112384 0 4.062534 0 0 -0.015631 -0.093783 0 4.022035 0
114
+ C C66 1 0.30274770 0.83188255 0.01698608 1 0 -0.114948 0 3.795625 0 0 -0.100882 0 4.038112 0 0 -0.112262 0 4.062464 0 0 -0.015661 -0.09368 0 4.021959 0
115
+ C C67 1 0.19725139 0.16811445 0.51698796 1 0 -0.11502 0 3.795553 0 0 -0.100839 0 4.037857 0 0 -0.112232 0 4.062231 0 0 -0.015627 -0.093637 0 4.021704 0
116
+ C C68 1 0.70767050 0.43343140 0.52289496 1 0 0.52746 0 3.793031 0 0 0.482316 0 4.073616 0 0 0.512792 0 4.073133 0 0 0.252609 0.461778 0 4.073449 0
117
+ C C69 1 0.79234757 0.56657750 0.02289669 1 0 0.527725 0 3.792221 0 0 0.482404 0 4.07312 0 0 0.512887 0 4.072623 0 0 0.252597 0.461863 0 4.072961 0
118
+ C C70 1 0.29234465 0.93342501 0.97710391 1 0 0.527641 0 3.792307 0 0 0.482298 0 4.073238 0 0 0.512762 0 4.07277 0 0 0.252551 0.461764 0 4.073074 0
119
+ C C71 1 0.20765489 0.06656848 0.47710688 1 0 0.52771 0 3.792293 0 0 0.482398 0 4.073108 0 0 0.512854 0 4.072661 0 0 0.252533 0.461865 0 4.072943 0
120
+ C C72 1 0.67912276 0.16966170 0.68686826 1 0 -0.031205 0 3.696595 0 0 -0.058734 0 3.948063 0 0 -0.054828 0 3.96709 0 0 -0.063393 -0.060872 0 3.93501 0
121
+ C C73 1 0.82089435 0.83033762 0.18686900 1 0 -0.031096 0 3.696626 0 0 -0.05869 0 3.94806 0 0 -0.054783 0 3.967091 0 0 -0.06335 -0.060815 0 3.934998 0
122
+ C C74 1 0.32087996 0.66966341 0.81312950 1 0 -0.031184 0 3.696576 0 0 -0.0587 0 3.948001 0 0 -0.054787 0 3.967012 0 0 -0.063346 -0.060827 0 3.934954 0
123
+ C C75 1 0.17910202 0.33033057 0.31312832 1 0 -0.031072 0 3.696571 0 0 -0.058667 0 3.948036 0 0 -0.054751 0 3.967061 0 0 -0.063387 -0.060816 0 3.934976 0
124
+ C C76 1 0.68648351 0.07236826 0.64865271 1 0 -0.07007 0 3.730237 0 0 -0.083412 0 3.989743 0 0 -0.089269 0 4.01072 0 0 -0.078845 -0.079623 0 3.975562 0
125
+ C C77 1 0.81352705 0.92763212 0.14865357 1 0 -0.070142 0 3.730393 0 0 -0.083489 0 3.989938 0 0 -0.089358 0 4.010911 0 0 -0.078852 -0.079699 0 3.97575 0
126
+ C C78 1 0.31351741 0.57236815 0.85134496 1 0 -0.070156 0 3.730481 0 0 -0.083561 0 3.990012 0 0 -0.089396 0 4.010987 0 0 -0.078924 -0.079772 0 3.975822 0
127
+ C C79 1 0.18646117 0.42762858 0.35134251 1 0 -0.070353 0 3.730443 0 0 -0.083698 0 3.989993 0 0 -0.089557 0 4.010965 0 0 -0.078887 -0.07991 0 3.975818 0
128
+ C C80 1 0.69297240 0.06102145 0.55675851 1 0 -0.049475 0 3.659371 0 0 -0.079319 0 3.912224 0 0 -0.076923 0 3.93015 0 0 -0.060237 -0.080552 0 3.89995 0
129
+ C C81 1 0.80703379 0.93898038 0.05675999 1 0 -0.049297 0 3.659398 0 0 -0.079171 0 3.912221 0 0 -0.076771 0 3.930147 0 0 -0.060233 -0.080408 0 3.899955 0
130
+ C C82 1 0.30703132 0.56101989 0.94323789 1 0 -0.04932 0 3.659375 0 0 -0.079167 0 3.912227 0 0 -0.076772 0 3.930156 0 0 -0.060217 -0.080391 0 3.899932 0
131
+ C C83 1 0.19295447 0.43897463 0.44323603 1 0 -0.049186 0 3.659138 0 0 -0.079019 0 3.911966 0 0 -0.07663 0 3.929915 0 0 -0.060182 -0.080245 0 3.899678 0
132
+ C C84 1 0.69503374 0.14676272 0.49986109 1 0 0.044724 0 3.776915 0 0 0.062643 0 4.012937 0 0 0.059261 0 4.037133 0 0 -0.004787 0.064566 0 3.996692 0
133
+ C C85 1 0.80497172 0.85324104 0.99986257 1 0 0.044614 0 3.776895 0 0 0.062618 0 4.012914 0 0 0.059234 0 4.037111 0 0 -0.0048 0.064546 0 3.996671 0
134
+ C C86 1 0.30497615 0.64675998 0.00013665 1 0 0.044658 0 3.776939 0 0 0.062618 0 4.013018 0 0 0.059234 0 4.037217 0 0 -0.004787 0.064545 0 3.996774 0
135
+ C C87 1 0.19501607 0.35323715 0.50013410 1 0 0.044623 0 3.776851 0 0 0.062576 0 4.01296 0 0 0.059191 0 4.037157 0 0 -0.004788 0.064503 0 3.996716 0
136
+ C C88 1 0.70229117 0.13814813 0.40531044 1 0 -0.064197 0 3.656397 0 0 -0.096966 0 3.920517 0 0 -0.095209 0 3.938339 0 0 -0.071671 -0.097764 0 3.908494 0
137
+ C C89 1 0.79770427 0.86185559 0.90531189 1 0 -0.06431 0 3.656359 0 0 -0.097053 0 3.920458 0 0 -0.095289 0 3.938271 0 0 -0.071741 -0.097857 0 3.908444 0
138
+ C C90 1 0.29771725 0.63814542 0.09468736 1 0 -0.064326 0 3.6564 0 0 -0.097075 0 3.920518 0 0 -0.09531 0 3.93834 0 0 -0.071742 -0.097882 0 3.908502 0
139
+ C C91 1 0.20228213 0.36185175 0.59468607 1 0 -0.064241 0 3.656264 0 0 -0.096974 0 3.920392 0 0 -0.095214 0 3.938208 0 0 -0.071746 -0.097781 0 3.908378 0
140
+ C C92 1 0.70167550 0.22366960 0.35177486 1 0 -0.081098 0 3.739542 0 0 -0.094938 0 4.000875 0 0 -0.100922 0 4.022532 0 0 -0.086205 -0.091115 0 3.986244 0
141
+ C C93 1 0.79832215 0.77633453 0.85177615 1 0 -0.08103 0 3.739217 0 0 -0.094931 0 4.000597 0 0 -0.100912 0 4.022247 0 0 -0.086247 -0.091106 0 3.985972 0
142
+ C C94 1 0.29834038 0.72366572 0.14822376 1 0 -0.080915 0 3.739449 0 0 -0.094686 0 4.000747 0 0 -0.100675 0 4.02241 0 0 -0.086118 -0.09086 0 3.986115 0
143
+ C C95 1 0.20166819 0.27632953 0.64822231 1 0 -0.080982 0 3.739277 0 0 -0.09482 0 4.000586 0 0 -0.100812 0 4.022252 0 0 -0.086165 -0.090992 0 3.985957 0
144
+ C C96 1 0.70046855 0.32086149 0.39066772 1 0 -0.02185 0 3.682621 0 0 -0.052668 0 3.938753 0 0 -0.047854 0 3.956851 0 0 -0.06271 -0.055462 0 3.926397 0
145
+ C C97 1 0.79953564 0.67914311 0.89066824 1 0 -0.021627 0 3.682684 0 0 -0.052527 0 3.938845 0 0 -0.047714 0 3.956935 0 0 -0.062643 -0.055327 0 3.92649 0
146
+ C C98 1 0.29954771 0.82085715 0.10933167 1 0 -0.021807 0 3.68281 0 0 -0.052702 0 3.938933 0 0 -0.047892 0 3.957028 0 0 -0.062695 -0.055494 0 3.926574 0
147
+ C C99 1 0.20046000 0.17913839 0.60933281 1 0 -0.021968 0 3.682848 0 0 -0.052833 0 3.938962 0 0 -0.048019 0 3.957062 0 0 -0.062765 -0.055626 0 3.926605 0
148
+ C C100 1 0.69624593 0.54300536 0.65572667 1 0 0.050293 0 3.59116 0 0 0.034569 0 3.827796 0 0 0.035974 0 3.838974 0 0 0.010712 0.033505 0 3.820301 0
149
+ C C101 1 0.80375456 0.45699495 0.15572500 1 0 0.050172 0 3.591267 0 0 0.034483 0 3.82788 0 0 0.035893 0 3.839055 0 0 0.010704 0.033452 0 3.820332 0
150
+ C C102 1 0.30375345 0.04300580 0.84427451 1 0 0.050367 0 3.591088 0 0 0.034646 0 3.827716 0 0 0.036056 0 3.838895 0 0 0.010742 0.033618 0 3.820165 0
151
+ C C103 1 0.19624374 0.95699249 0.34427759 1 0 0.05031 0 3.591169 0 0 0.034589 0 3.827804 0 0 0.035999 0 3.838977 0 0 0.010752 0.033562 0 3.820254 0
152
+ C C104 1 0.90306873 0.57581609 0.66654522 1 0 -0.325005 0 3.684166 0 0 -0.415354 0 3.931584 0 0 -0.417325 0 3.940033 0 0 -0.239631 -0.413636 0 3.925713 0
153
+ C C105 1 0.59693160 0.42418945 0.16654176 1 0 -0.325093 0 3.684362 0 0 -0.41538 0 3.931821 0 0 -0.41734 0 3.940246 0 0 -0.239684 -0.413675 0 3.925944 0
154
+ C C106 1 0.09692936 0.07581258 0.83345911 1 0 -0.325064 0 3.684319 0 0 -0.415378 0 3.931802 0 0 -0.417338 0 3.940226 0 0 -0.239608 -0.41367 0 3.925922 0
155
+ C C107 1 0.40307226 0.92418580 0.33345902 1 0 -0.325013 0 3.684278 0 0 -0.415329 0 3.93176 0 0 -0.417292 0 3.940177 0 0 -0.239601 -0.413623 0 3.925884 0
156
+ C C108 1 0.56700656 0.61900989 0.60549568 1 0 0.631212 0 3.949158 0 0 0.579862 0 4.263582 0 0 0.612639 0 4.255103 0 0 0.174371 0.557597 0 4.26862 0
157
+ C C109 1 0.93299608 0.38098853 0.10549537 1 0 0.63144 0 3.94896 0 0 0.580064 0 4.263427 0 0 0.612841 0 4.254944 0 0 0.174378 0.557791 0 4.268464 0
158
+ C C110 1 0.43299454 0.11901086 0.89450640 1 0 0.631224 0 3.949063 0 0 0.579853 0 4.263538 0 0 0.612627 0 4.255059 0 0 0.174323 0.55758 0 4.268569 0
159
+ C C111 1 0.06700477 0.88098630 0.39450834 1 0 0.631411 0 3.94902 0 0 0.580028 0 4.263515 0 0 0.612801 0 4.255036 0 0 0.174384 0.557756 0 4.268545 0
160
+ N N112 1 0.68554375 0.44089172 0.61555745 1 0 -0.28593 0 3.332605 0 0 -0.205872 0 3.556579 0 0 -0.231145 0 3.573877 0 0 -0.235018 -0.188724 0 3.544376 0
161
+ N N113 1 0.81446870 0.55910814 0.11555648 1 0 -0.285955 0 3.332759 0 0 -0.205859 0 3.556842 0 0 -0.231135 0 3.574138 0 0 -0.235027 -0.188724 0 3.544638 0
162
+ N N114 1 0.31446431 0.94089213 0.88444271 1 0 -0.285963 0 3.332558 0 0 -0.20585 0 3.55662 0 0 -0.231123 0 3.573926 0 0 -0.235019 -0.188714 0 3.544416 0
163
+ N N115 1 0.18553372 0.05910662 0.38444446 1 0 -0.286175 0 3.332715 0 0 -0.206064 0 3.556803 0 0 -0.231335 0 3.574106 0 0 -0.235093 -0.188927 0 3.544596 0
164
+ O O116 1 0.64877490 0.37168050 0.75477843 1 0 -0.554569 0 1.948015 0 0 -0.513108 0 2.171291 0 0 -0.533178 0 2.163933 0 0 -0.353497 -0.499217 0 2.175997 0
165
+ O O117 1 0.85122985 0.62831679 0.25478227 1 0 -0.554841 0 1.947511 0 0 -0.513366 0 2.170809 0 0 -0.533443 0 2.163452 0 0 -0.353683 -0.499469 0 2.175508 0
166
+ O O118 1 0.35122150 0.87168428 0.74521746 1 0 -0.554681 0 1.947781 0 0 -0.513216 0 2.171053 0 0 -0.53329 0 2.163697 0 0 -0.353587 -0.499323 0 2.175755 0
167
+ O O119 1 0.14877285 0.12831174 0.24521759 1 0 -0.554863 0 1.947444 0 0 -0.51338 0 2.170751 0 0 -0.533456 0 2.163396 0 0 -0.353669 -0.499488 0 2.175458 0
168
+ O O120 1 0.73677205 0.51082143 0.47802672 1 0 -0.554571 0 1.982106 0 0 -0.508537 0 2.208854 0 0 -0.530563 0 2.20416 0 0 -0.351269 -0.493262 0 2.211709 0
169
+ O O121 1 0.76324369 0.48917491 0.97802247 1 0 -0.554702 0 1.981453 0 0 -0.508573 0 2.208257 0 0 -0.53061 0 2.203564 0 0 -0.351272 -0.493295 0 2.211112 0
170
+ O O122 1 0.26324157 0.01082428 0.02197651 1 0 -0.554659 0 1.981526 0 0 -0.508518 0 2.208348 0 0 -0.530547 0 2.203664 0 0 -0.351239 -0.493238 0 2.2112 0
171
+ O O123 1 0.23676029 0.98917496 0.52197874 1 0 -0.554631 0 1.98168 0 0 -0.508526 0 2.208511 0 0 -0.53055 0 2.20383 0 0 -0.35121 -0.493252 0 2.211367 0
172
+ O O124 1 0.63055867 0.70850562 0.59343736 1 0 -0.742374 0 2.043147 0 0 -0.684278 0 2.279122 0 0 -0.709548 0 2.267501 0 0 -0.452195 -0.666469 0 2.286614 0
173
+ O O125 1 0.86943987 0.29149290 0.09343913 1 0 -0.742498 0 2.043094 0 0 -0.684389 0 2.279076 0 0 -0.709658 0 2.267455 0 0 -0.452195 -0.66658 0 2.286575 0
174
+ O O126 1 0.36943709 0.20850491 0.90656619 1 0 -0.742407 0 2.043181 0 0 -0.684297 0 2.279158 0 0 -0.709564 0 2.267538 0 0 -0.452164 -0.666487 0 2.286648 0
175
+ O O127 1 0.13055920 0.79149140 0.40656779 1 0 -0.74245 0 2.043122 0 0 -0.684336 0 2.279118 0 0 -0.709606 0 2.267495 0 0 -0.452199 -0.666533 0 2.28662 0
176
+ O O128 1 0.40120116 0.59031382 0.58394631 1 0 -0.680132 0 1.939748 0 0 -0.638337 0 2.176754 0 0 -0.661861 0 2.16745 0 0 -0.376246 -0.621768 0 2.182553 0
177
+ O O129 1 0.09880265 0.40968115 0.08394493 1 0 -0.680207 0 1.93973 0 0 -0.638398 0 2.176723 0 0 -0.661927 0 2.167429 0 0 -0.376243 -0.621827 0 2.18252 0
178
+ O O130 1 0.59880268 0.09031785 0.91605459 1 0 -0.680148 0 1.939761 0 0 -0.63834 0 2.176754 0 0 -0.661872 0 2.167466 0 0 -0.376236 -0.621772 0 2.182555 0
179
+ O O131 1 0.90119546 0.90968124 0.41605594 1 0 -0.680217 0 1.939746 0 0 -0.638416 0 2.176764 0 0 -0.661951 0 2.167481 0 0 -0.37627 -0.621849 0 2.182561 0
180
+ O O132 1 0.41718493 0.65943581 0.39184931 1 0 -0.881295 0 1.748369 0 0 -0.843816 0 1.902515 0 0 -0.860229 0 1.87272 0 0 -0.68853 -0.832049 0 1.923373 0
181
+ O O133 1 0.08280872 0.34056137 0.89184787 1 0 -0.881238 0 1.748436 0 0 -0.843788 0 1.902603 0 0 -0.860197 0 1.872809 0 0 -0.688573 -0.832026 0 1.923463 0
182
+ O O134 1 0.58280935 0.15943761 0.10815237 1 0 -0.881252 0 1.74841 0 0 -0.843797 0 1.902588 0 0 -0.860205 0 1.872791 0 0 -0.688559 -0.832028 0 1.923436 0
183
+ O O135 1 0.91718756 0.84056307 0.60815356 1 0 -0.881236 0 1.748447 0 0 -0.843783 0 1.902633 0 0 -0.860191 0 1.872831 0 0 -0.688538 -0.832018 0 1.923481 0
qmof_database/relaxed_structures/qmof-4b552f4.cif ADDED
@@ -0,0 +1,130 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Nd2MnH20C32(NO7)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.83967908
5
+ _cell_length_b 11.19654962
6
+ _cell_length_c 11.66655462
7
+ _cell_angle_alpha 59.99543755
8
+ _cell_angle_beta 70.72398575
9
+ _cell_angle_gamma 82.55222709
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Nd2MnH20C32(NO7)4
12
+ _chemical_formula_sum 'Nd2 Mn1 H20 C32 N4 O28'
13
+ _cell_volume 1049.67161860
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Nd Nd0 1 0.89273554 0.72812326 0.86675562 1 2.290434 -0.001845 1.607154 0.0 2.128188 -0.001678 2.073936 0.0 2.226449 -0.001943 1.924646 0.0 1.474677 2.092458 -0.000909 2.111656 0.001
45
+ Nd Nd1 1 0.10726661 0.27187627 0.13324461 1 2.290505 -0.001873 1.607081 0.0 2.128251 -0.001594 2.073854 0.0 2.226514 -0.002115 1.924571 0.0 1.474674 2.09255 -0.000908 2.111522 0.001
46
+ Mn Mn2 1 0.00000031 0.99999494 0.50000002 1 1.27153 4.745382 1.920927 4.648 1.153382 4.635962 2.424712 4.478 1.196927 4.705214 2.356026 4.568 0.650682 1.121557 4.549083 2.482462 4.37
47
+ H H3 1 0.74186430 0.44317987 0.09771641 1 0.441357 1.4e-05 0.853511 0.0 0.410208 5e-05 0.916972 0.0 0.420968 3.4e-05 0.901427 0.0 0.302494 0.402745 4.6e-05 0.927837 0.0
48
+ H H4 1 0.25813382 0.55682583 0.90228373 1 0.441584 1.4e-05 0.853213 0.0 0.41029 5e-05 0.916874 0.0 0.42105 3.4e-05 0.901329 0.0 0.302556 0.402826 4.6e-05 0.927741 0.0
49
+ H H5 1 0.61652891 0.87836826 0.93621050 1 0.440791 -2.8e-05 0.842338 0.0 0.413391 -1e-05 0.899045 0.0 0.422637 -1.9e-05 0.88549 0.0 0.313262 0.406921 5.1e-05 0.908665 0.0
50
+ H H6 1 0.38346993 0.12163120 0.06379406 1 0.440762 -2.8e-05 0.842382 0.0 0.413341 -1e-05 0.899118 0.0 0.422586 -1.9e-05 0.885563 0.0 0.313239 0.406868 5.1e-05 0.908743 0.0
51
+ H H7 1 0.64082708 0.56116096 0.11013770 1 0.436944 2e-06 0.813747 0.0 0.420967 1.2e-05 0.863548 0.0 0.429144 5e-06 0.851772 0.0 0.32903 0.41533 1.4e-05 0.871367 0.0
52
+ H H8 1 0.35917323 0.43884574 0.88986226 1 0.436916 2e-06 0.813843 0.0 0.420952 1.3e-05 0.863573 0.0 0.42913 5e-06 0.851797 0.0 0.329032 0.415316 1.4e-05 0.871429 0.0
53
+ H H9 1 0.69206646 0.85588682 0.04363456 1 0.429072 -1e-06 0.865367 0.0 0.395807 5e-06 0.93246 0.0 0.40629 -2e-06 0.917015 0.0 0.306187 0.388564 2.9e-05 0.943277 0.0
54
+ H H10 1 0.30793683 0.14411472 0.95636615 1 0.429135 -1e-06 0.865291 0.0 0.395877 5e-06 0.932367 0.0 0.406363 -3e-06 0.916917 0.0 0.306209 0.388633 2.9e-05 0.943183 0.0
55
+ H H11 1 0.30323422 0.88769977 0.40455201 1 0.128507 -0.000413 0.980234 0.0 0.129249 -0.000142 1.05552 0.0 0.134095 -0.000234 1.04994 0.0 0.11973 0.125611 -6.6e-05 1.059357 0.0
56
+ H H12 1 0.69676997 0.11229768 0.59544865 1 0.128545 -0.000408 0.980202 0.0 0.129249 -0.000142 1.05551 0.0 0.134096 -0.000234 1.049928 0.0 0.119726 0.125616 -6.6e-05 1.059347 0.0
57
+ H H13 1 0.16203669 0.76332727 0.44561476 1 0.123071 -0.000363 0.982578 0.0 0.126562 -0.000242 1.054192 0.0 0.130982 -0.000298 1.049347 0.0 0.118675 0.123279 -0.000191 1.057617 0.0
58
+ H H14 1 0.83795541 0.23666608 0.55439270 1 0.123024 -0.000369 0.982715 0.0 0.126515 -0.000243 1.054328 0.0 0.130928 -0.000298 1.049501 0.0 0.118686 0.12322 -0.000191 1.057786 0.0
59
+ H H15 1 0.14810940 0.44332047 0.34774624 1 0.131667 -0.000119 0.943054 0.0 0.136245 -1.8e-05 1.010876 0.0 0.14089 -4.2e-05 1.006439 0.0 0.121701 0.132583 4.8e-05 1.014355 0.0
60
+ H H16 1 0.85189709 0.55667809 0.65224900 1 0.131653 -0.000137 0.943047 0.0 0.136231 -1.7e-05 1.010865 0.0 0.140879 -4.1e-05 1.006428 0.0 0.121663 0.132585 4.8e-05 1.014331 0.0
61
+ H H17 1 0.99101861 0.84395377 0.11817354 1 0.136432 -0.000113 0.919893 0.0 0.141484 -1.9e-05 0.98599 0.0 0.146211 -2.1e-05 0.980956 0.0 0.122959 0.138016 1.9e-05 0.9896 0.0
62
+ H H18 1 0.00899009 0.15604678 0.88182276 1 0.136465 -0.000117 0.919819 0.0 0.141504 -1.9e-05 0.985936 0.0 0.146233 -2.2e-05 0.980897 0.0 0.122948 0.138032 1.9e-05 0.989544 0.0
63
+ H H19 1 0.44501709 0.75088921 0.76371530 1 0.126313 -0.000173 0.918263 0.0 0.133956 1.3e-05 0.978575 0.0 0.138963 -1.7e-05 0.973569 0.0 0.120107 0.13024 8.3e-05 0.982563 0.0
64
+ H H20 1 0.55498637 0.24911543 0.23628392 1 0.126318 -0.000168 0.918228 0.0 0.133937 1.3e-05 0.978559 0.0 0.138944 -1.7e-05 0.973554 0.0 0.120098 0.130222 8.3e-05 0.982545 0.0
65
+ H H21 1 0.75529876 0.89196112 0.35718433 1 0.136316 -0.000351 0.932485 0.0 0.138307 -0.000237 1.001775 0.0 0.14233 -0.000286 0.998069 0.0 0.124588 0.135284 -0.000153 1.004226 0.0
66
+ H H22 1 0.24470233 0.10803843 0.64281531 1 0.13637 -0.000358 0.932422 0.0 0.138361 -0.000237 1.001712 0.0 0.142386 -0.000285 0.998 0.0 0.124586 0.135335 -0.000153 1.004162 0.0
67
+ C C23 1 0.61148196 0.82472129 0.56624804 1 -0.059321 -0.003051 3.713492 -0.002 -0.032866 -0.001934 3.950663 -0.002 -0.044406 -0.00255 3.973049 -0.002 -0.006506 -0.026483 -0.001062 3.936916 -0.001
68
+ C C24 1 0.38852033 0.17528033 0.43374946 1 -0.059265 -0.002998 3.713599 -0.002 -0.032853 -0.00192 3.950754 -0.002 -0.044395 -0.002564 3.973141 -0.002 -0.006568 -0.026465 -0.001063 3.937001 -0.001
69
+ C C25 1 0.46844415 0.79116070 0.65230297 1 -0.020557 0.004146 3.609922 0.004 -0.064441 0.004979 3.859953 0.004 -0.058394 0.003867 3.875752 0.003 -0.052026 -0.070091 0.008809 3.851646 0.007
70
+ C C26 1 0.53155611 0.20884400 0.34769536 1 -0.020493 0.004095 3.609871 0.004 -0.064351 0.004967 3.859892 0.004 -0.058302 0.003884 3.875689 0.003 -0.05197 -0.070005 0.008813 3.851589 0.007
71
+ C C27 1 0.35615112 0.81195727 0.59593786 1 -0.05667 -0.003728 3.721225 -0.002 -0.029586 -0.002494 3.958576 -0.002 -0.041244 -0.002827 3.9813 -0.002 -0.00741 -0.022132 -0.002065 3.944346 -0.002
72
+ C C28 1 0.64384805 0.18804741 0.40406162 1 -0.056796 -0.003685 3.721156 -0.002 -0.029661 -0.00248 3.958503 -0.002 -0.041318 -0.002856 3.981225 -0.002 -0.007452 -0.022207 -0.002065 3.944279 -0.002
73
+ C C29 1 0.38754894 0.86421720 0.45301552 1 -0.066004 0.004501 3.648207 0.004 -0.111446 0.00632 3.912071 0.005 -0.10463 0.004141 3.926553 0.003 -0.059535 -0.115372 0.008763 3.903079 0.007
74
+ C C30 1 0.61245232 0.13578644 0.54698389 1 -0.066005 0.004458 3.648137 0.004 -0.111356 0.006308 3.912011 0.005 -0.104538 0.004162 3.926492 0.003 -0.059475 -0.115286 0.008768 3.903039 0.007
75
+ C C31 1 0.53153265 0.88655154 0.37132172 1 0.06898 -0.002652 3.707746 -0.002 0.056938 -0.001553 3.971362 -0.001 0.049996 -0.001985 3.993533 -0.001 0.081583 0.057114 -0.001318 3.953133 -0.001
76
+ C C32 1 0.46846651 0.11345412 0.62867988 1 0.068994 -0.002606 3.707828 -0.002 0.056861 -0.00154 3.971606 -0.001 0.049914 -0.001999 3.993777 -0.001 0.081583 0.057013 -0.001318 3.953365 -0.001
77
+ C C33 1 0.64423279 0.87041010 0.42430992 1 -0.040301 0.003445 3.644194 0.003 -0.083139 0.003506 3.907446 0.003 -0.075356 0.002998 3.920342 0.003 -0.051059 -0.08586 0.002156 3.897869 0.002
78
+ C C34 1 0.35576965 0.12959460 0.57568697 1 -0.040454 0.003425 3.644221 0.003 -0.083238 0.003496 3.907498 0.003 -0.075455 0.003004 3.9204 0.003 -0.051076 -0.085958 0.002154 3.897921 0.002
79
+ C C35 1 0.73157524 0.81380216 0.62334543 1 0.677419 0.009757 3.888759 0.009 0.625627 0.015151 4.187355 0.013 0.66122 0.011329 4.182024 0.011 0.226344 0.601648 0.017556 4.190655 0.015
80
+ C C36 1 0.26842769 0.18619120 0.37665573 1 0.677213 0.009751 3.888978 0.009 0.625536 0.015147 4.187427 0.013 0.661126 0.011333 4.1821 0.011 0.226324 0.601554 0.017554 4.190722 0.015
81
+ C C37 1 0.20346808 0.77866211 0.68766462 1 0.681165 0.004909 3.866837 0.006 0.629666 0.008011 4.157048 0.009 0.664047 0.005888 4.154426 0.007 0.223058 0.605576 0.010371 4.16125 0.011
82
+ C C38 1 0.79653303 0.22133746 0.31233415 1 0.681298 0.004909 3.866519 0.006 0.629669 0.008009 4.156941 0.009 0.664049 0.005888 4.154321 0.007 0.223065 0.60558 0.01037 4.161146 0.011
83
+ C C39 1 0.06078565 0.63707039 0.22820557 1 -0.063838 -0.001851 3.694515 -0.001 -0.039168 -0.001241 3.931356 -0.001 -0.050441 -0.001337 3.953423 -0.001 -0.006065 -0.032369 -0.001513 3.91654 -0.001
84
+ C C40 1 0.93921884 0.36293127 0.77178962 1 -0.063799 -0.002024 3.694367 -0.001 -0.039128 -0.001245 3.931207 -0.001 -0.050392 -0.001353 3.95326 -0.001 -0.006048 -0.032332 -0.001513 3.916391 -0.001
85
+ C C41 1 0.03925228 0.77457575 0.19924294 1 -0.003265 0.002554 3.571393 0.002 -0.048405 0.002722 3.821543 0.002 -0.041265 0.002204 3.83562 0.002 -0.043782 -0.052776 0.004784 3.8122 0.004
86
+ C C42 1 0.96074897 0.22542689 0.80075522 1 -0.003311 0.002668 3.571268 0.002 -0.048456 0.002725 3.821393 0.002 -0.041319 0.002219 3.835469 0.002 -0.043757 -0.052817 0.004784 3.812039 0.004
87
+ C C43 1 0.07995690 0.82232821 0.27417672 1 -0.046494 -0.002835 3.70543 -0.002 -0.018821 -0.001914 3.941438 -0.001 -0.030106 -0.002195 3.963368 -0.001 -0.004097 -0.0121 -0.001645 3.927438 -0.001
88
+ C C44 1 0.92004523 0.17767032 0.72582226 1 -0.046552 -0.00296 3.705316 -0.002 -0.0188 -0.001918 3.941236 -0.001 -0.030084 -0.00221 3.963166 -0.001 -0.00412 -0.012077 -0.001645 3.92723 -0.001
89
+ C C45 1 0.13918016 0.73181824 0.37960538 1 -0.058725 0.002238 3.650509 0.002 -0.102593 0.002564 3.909463 0.002 -0.096669 0.001791 3.924716 0.002 -0.059738 -0.105401 0.002812 3.899007 0.002
90
+ C C46 1 0.86081426 0.26817722 0.62039793 1 -0.058693 0.002352 3.650571 0.002 -0.102569 0.002563 3.909536 0.002 -0.096647 0.001806 3.92479 0.002 -0.059769 -0.105378 0.002812 3.899073 0.002
91
+ C C47 1 0.16607964 0.59841428 0.40179132 1 0.057944 -0.00153 3.727848 -0.001 0.046938 -0.000979 3.982294 -0.001 0.040545 -0.001124 4.005755 -0.001 0.071907 0.050648 -0.001132 3.966387 -0.001
92
+ C C48 1 0.83392014 0.40158015 0.59820933 1 0.058025 -0.0017 3.727771 -0.001 0.046974 -0.000975 3.982288 -0.001 0.04058 -0.001142 4.005751 -0.001 0.071938 0.050685 -0.001132 3.966383 -0.001
93
+ C C49 1 0.12837315 0.54890858 0.32751816 1 -0.072891 0.002269 3.665537 0.002 -0.11337 0.002626 3.920386 0.002 -0.108034 0.001998 3.936348 0.002 -0.061558 -0.11662 0.004805 3.909855 0.004
94
+ C C50 1 0.87162800 0.45109103 0.67247886 1 -0.072938 0.00244 3.665409 0.002 -0.113399 0.002628 3.920265 0.002 -0.108069 0.002009 3.936237 0.002 -0.061559 -0.116661 0.004806 3.909727 0.004
95
+ C C51 1 0.01088096 0.58209301 0.15385355 1 0.744569 -1e-06 3.850701 0.0 0.69533 -8e-06 4.141904 0.0 0.731506 -3e-06 4.134263 0.0 0.245391 0.671077 1.7e-05 4.148349 0.0
96
+ C C52 1 0.98911267 0.41790861 0.84614882 1 0.744766 1.4e-05 3.850509 0.0 0.695511 -8e-06 4.141731 0.0 0.731688 -1e-06 4.134086 0.0 0.245488 0.671261 1.7e-05 4.148176 0.0
97
+ C C53 1 0.06615419 0.96952105 0.24132503 1 0.654778 0.008761 3.898467 0.009 0.60356 0.014483 4.191617 0.013 0.638877 0.010093 4.188136 0.009 0.208481 0.578338 0.018848 4.19676 0.016
98
+ C C54 1 0.93384471 0.03047750 0.75867479 1 0.654774 0.008755 3.898333 0.009 0.603519 0.014485 4.191508 0.013 0.638835 0.010091 4.188026 0.009 0.208428 0.578298 0.018848 4.196645 0.016
99
+ N N55 1 0.56462260 0.92424122 0.22588512 1 0.480896 5.2e-05 3.913892 0.0 0.523967 0.000143 4.185046 0.0 0.544195 2.9e-05 4.196238 0.0 0.064869 0.524435 0.00297 4.155929 0.003
100
+ N N56 1 0.43538296 0.07576140 0.77411191 1 0.480892 5.6e-05 3.914001 0.0 0.52391 0.000142 4.18529 0.0 0.544143 3.3e-05 4.196477 0.0 0.064877 0.52446 0.002976 4.156059 0.003
101
+ N N57 1 0.23569208 0.50749525 0.50809496 1 0.46518 1.8e-05 3.96448 0.0 0.52754 -5e-06 4.21434 0.0 0.548465 1.6e-05 4.223555 0.0 0.057007 0.513688 9.3e-05 4.207979 0.0
102
+ N N58 1 0.76429895 0.49249714 0.49191066 1 0.465064 3.9e-05 3.964442 0.0 0.52744 -7e-06 4.214323 0.0 0.548366 1.9e-05 4.223538 0.0 0.056987 0.513591 9.3e-05 4.207957 0.0
103
+ O O59 1 0.85609183 0.85956084 0.53328241 1 -0.669517 0.031649 2.069572 0.016 -0.607657 0.035438 2.343001 0.016 -0.639521 0.032325 2.332245 0.013 -0.311474 -0.583005 0.040633 2.351745 0.022
104
+ O O60 1 0.14391091 0.14042841 0.46671986 1 -0.66947 0.031649 2.06957 0.016 -0.607707 0.035441 2.343032 0.016 -0.639562 0.032323 2.33227 0.013 -0.311511 -0.583058 0.040636 2.351773 0.022
105
+ O O61 1 0.70424352 0.76238402 0.75335960 1 -0.684027 0.005569 1.963848 0.007 -0.636637 0.009918 2.206134 0.011 -0.667112 0.007323 2.193294 0.009 -0.368207 -0.617246 0.010503 2.211716 0.012
106
+ O O62 1 0.29575748 0.23761348 0.24664016 1 -0.683933 0.005575 1.963921 0.007 -0.636573 0.009918 2.206163 0.011 -0.66705 0.007323 2.193327 0.009 -0.368182 -0.617189 0.010502 2.21174 0.012
107
+ O O63 1 0.17446950 0.70789595 0.81894020 1 -0.6709 0.003593 1.996464 0.004 -0.615914 0.006696 2.221758 0.007 -0.645658 0.005012 2.21206 0.006 -0.32585 -0.597545 0.008364 2.227634 0.009
108
+ O O64 1 0.82553280 0.29210667 0.18105855 1 -0.670902 0.003596 1.996355 0.004 -0.615941 0.006696 2.221725 0.007 -0.645686 0.005013 2.21203 0.006 -0.32588 -0.597573 0.008364 2.227601 0.009
109
+ O O65 1 0.10145082 0.82178507 0.63184078 1 -0.735032 0.027361 2.132655 0.012 -0.674434 0.034398 2.41236 0.016 -0.707297 0.032208 2.398417 0.014 -0.349444 -0.654952 0.037371 2.424663 0.019
110
+ O O66 1 0.89855322 0.17820734 0.36815711 1 -0.735136 0.027367 2.1326 0.012 -0.674447 0.0344 2.412309 0.016 -0.707309 0.03221 2.398362 0.014 -0.349449 -0.654965 0.037373 2.424613 0.019
111
+ O O67 1 0.46343690 0.95285652 0.17558351 1 -0.364537 -0.000552 1.791852 0.0 -0.347734 -0.00032 1.990357 0.0 -0.359281 -0.000546 1.985231 0.0 -0.124353 -0.346546 0.001123 1.987959 0.001
112
+ O O68 1 0.53657089 0.04714813 0.82441285 1 -0.364385 -0.000553 1.791628 0.0 -0.347621 -0.000318 1.990211 0.0 -0.359167 -0.000549 1.985083 0.0 -0.124324 -0.346462 0.001126 1.987774 0.001
113
+ O O69 1 0.69251952 0.92144759 0.15925791 1 -0.335597 -0.000424 1.775207 0.0 -0.310394 2e-05 1.961886 0.0 -0.32248 -0.000262 1.95698 0.0 -0.101168 -0.309189 0.002032 1.959926 0.002
114
+ O O70 1 0.30748508 0.07855809 0.84073966 1 -0.335647 -0.000423 1.775282 0.0 -0.310405 2.2e-05 1.961997 0.0 -0.322508 -0.000268 1.95711 0.0 -0.101193 -0.309232 0.002036 1.960001 0.002
115
+ O O71 1 0.05101284 0.46378919 0.17000319 1 -0.744554 -0.000211 2.044074 0.0 -0.692334 -6.9e-05 2.307692 0.0 -0.725843 -0.000172 2.292783 0.0 -0.409931 -0.674643 -9.3e-05 2.316557 0.0
116
+ O O72 1 0.94898118 0.53621675 0.82998936 1 -0.744614 -0.000219 2.044085 0.0 -0.692392 -6.9e-05 2.307729 0.0 -0.725903 -0.000172 2.292824 0.0 -0.409943 -0.674696 -9.3e-05 2.316595 0.0
117
+ O O73 1 0.93093757 0.65713354 0.08094632 1 -0.735046 -3e-06 2.044922 0.0 -0.684416 6.9e-05 2.304334 0.0 -0.716876 4.6e-05 2.28849 0.0 -0.409479 -0.666662 8.5e-05 2.312987 0.0
118
+ O O74 1 0.06905947 0.34287118 0.91905285 1 -0.735164 -2.2e-05 2.044874 0.0 -0.68453 7.1e-05 2.304295 0.0 -0.716991 3.9e-05 2.288455 0.0 -0.409524 -0.666769 8.5e-05 2.312923 0.0
119
+ O O75 1 0.01186945 0.05586844 0.14901096 1 -0.636383 0.007479 1.937334 0.009 -0.594318 0.012591 2.170021 0.014 -0.622156 0.00957 2.16052 0.011 -0.337508 -0.576901 0.015203 2.175904 0.016
120
+ O O76 1 0.98813055 0.94413013 0.85098771 1 -0.636379 0.00747 1.937278 0.009 -0.594308 0.012591 2.169997 0.014 -0.622146 0.009561 2.160495 0.011 -0.337489 -0.576883 0.015202 2.175876 0.016
121
+ O O77 1 0.11919307 0.00810903 0.30729497 1 -0.771144 0.029685 2.144168 0.012 -0.705944 0.035033 2.423972 0.014 -0.740169 0.03258 2.409743 0.012 -0.367796 -0.682801 0.037553 2.43389 0.016
122
+ O O78 1 0.88081011 0.99188848 0.69270335 1 -0.771124 0.029681 2.14409 0.012 -0.705912 0.035032 2.423863 0.014 -0.74013 0.032577 2.409628 0.012 -0.367768 -0.682766 0.037551 2.433787 0.016
123
+ O O79 1 0.26948823 0.55492945 0.57154805 1 -0.342313 -0.00028 1.749224 0.0 -0.337618 -0.000209 1.933774 0.0 -0.349376 -0.000248 1.93053 0.0 -0.130089 -0.330105 7e-05 1.936326 0.0
124
+ O O80 1 0.73050387 0.44506293 0.42845730 1 -0.342195 -0.00027 1.749365 0.0 -0.337482 -0.00021 1.933897 0.0 -0.349237 -0.00025 1.930656 0.0 -0.129957 -0.329961 7e-05 1.936446 0.0
125
+ O O81 1 0.25726513 0.38790430 0.52818486 1 -0.350172 -0.00015 1.807065 0.0 -0.34615 -2.6e-05 2.009906 0.0 -0.360003 -5.1e-05 2.00891 0.0 -0.124932 -0.337316 -5.8e-05 2.010899 0.0
126
+ O O82 1 0.74272267 0.61208908 0.47182373 1 -0.350189 -0.000191 1.806832 0.0 -0.346188 -2.5e-05 2.009672 0.0 -0.360045 -5.4e-05 2.008688 0.0 -0.125023 -0.337354 -5.8e-05 2.010677 0.0
127
+ O O83 1 0.70479620 0.53477895 0.04347506 1 -0.87534 8.3e-05 1.817432 0.0 -0.828939 0.000211 1.989822 0.0 -0.851849 0.000154 1.955623 0.0 -0.622251 -0.816637 0.000239 2.010158 0.0
128
+ O O84 1 0.29520083 0.46522674 0.95652624 1 -0.875521 8.6e-05 1.817218 0.0 -0.829005 0.00021 1.989795 0.0 -0.851915 0.000157 1.955597 0.0 -0.62231 -0.816707 0.000239 2.01017 0.0
129
+ O O85 1 0.67616205 0.81387961 0.99186448 1 -0.885023 -4.2e-05 1.83836 0.0 -0.834284 0.00011 2.008002 0.0 -0.858093 4.6e-05 1.973758 0.0 -0.623115 -0.821588 0.000204 2.028888 0.0
130
+ O O86 1 0.32383792 0.18612088 0.00813930 1 -0.88505 -4.1e-05 1.838358 0.0 -0.834308 0.000107 2.008025 0.0 -0.858118 4.9e-05 1.973779 0.0 -0.62312 -0.821614 0.000204 2.02892 0.0
qmof_database/relaxed_structures/qmof-4cd6b6d.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H6C5N8O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.83473455
5
+ _cell_length_b 9.77243864
6
+ _cell_length_c 16.26810032
7
+ _cell_angle_alpha 89.99984842
8
+ _cell_angle_beta 90.00002882
9
+ _cell_angle_gamma 89.99959532
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H6C5N8O3
12
+ _chemical_formula_sum 'Zn8 H24 C20 N32 O12'
13
+ _cell_volume 1563.51638299
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.07009962 0.87718212 0.42386933 1 0 0.949064 0 1.971668 0 0 0.749911 0 2.460193 0 0 0.790816 0 2.41123 0 0 0.723524 0.721589 0 2.49382 0
49
+ Zn Zn1 1 0.57009778 0.62282077 0.57612896 1 0 0.9491 0 1.971586 0 0 0.749913 0 2.460081 0 0 0.790823 0 2.411116 0 0 0.723525 0.721592 0 2.493708 0
50
+ Zn Zn2 1 0.92990193 0.12281763 0.92387193 1 0 0.949164 0 1.971598 0 0 0.749991 0 2.460097 0 0 0.790902 0 2.411134 0 0 0.723563 0.721685 0 2.493718 0
51
+ Zn Zn3 1 0.42990151 0.37717949 0.07612791 1 0 0.949211 0 1.971591 0 0 0.750066 0 2.460102 0 0 0.79097 0 2.411133 0 0 0.723594 0.721755 0 2.493729 0
52
+ Zn Zn4 1 0.92990284 0.12281942 0.57612942 1 0 0.94915 0 1.97157 0 0 0.749994 0 2.460084 0 0 0.790905 0 2.41112 0 0 0.723577 0.721704 0 2.493699 0
53
+ Zn Zn5 1 0.42990366 0.37718077 0.42387042 1 0 0.949139 0 1.971543 0 0 0.74993 0 2.460063 0 0 0.790843 0 2.411097 0 0 0.723531 0.721623 0 2.493685 0
54
+ Zn Zn6 1 0.07009951 0.87718084 0.07612683 1 0 0.949148 0 1.971633 0 0 0.749977 0 2.460124 0 0 0.790885 0 2.411158 0 0 0.723561 0.72168 0 2.49374 0
55
+ Zn Zn7 1 0.57009789 0.62281898 0.92387208 1 0 0.949135 0 1.971646 0 0 0.749962 0 2.46015 0 0 0.790872 0 2.411186 0 0 0.723523 0.721636 0 2.493779 0
56
+ H H8 1 0.29345447 0.99287734 0.32131951 1 0 0.345902 0 0.922663 0 0 0.328584 0 0.987315 0 0 0.33704 0 0.979483 0 0 0.292828 0.322607 0 0.992831 0
57
+ H H9 1 0.79345249 0.50712191 0.67867887 1 0 0.345859 0 0.922766 0 0 0.328582 0 0.987351 0 0 0.337032 0 0.979526 0 0 0.292815 0.322608 0 0.99287 0
58
+ H H10 1 0.70654701 0.00712389 0.82132098 1 0 0.345859 0 0.922733 0 0 0.328576 0 0.987334 0 0 0.337029 0 0.979506 0 0 0.292801 0.322592 0 0.992856 0
59
+ H H11 1 0.20654483 0.49287687 0.17868001 1 0 0.345855 0 0.922812 0 0 0.328619 0 0.987334 0 0 0.337054 0 0.979532 0 0 0.292849 0.322636 0 0.992852 0
60
+ H H12 1 0.70654798 0.00712420 0.67868048 1 0 0.345828 0 0.922775 0 0 0.328545 0 0.987371 0 0 0.336998 0 0.979543 0 0 0.29281 0.322565 0 0.992892 0
61
+ H H13 1 0.20654894 0.49287758 0.32132112 1 0 0.345897 0 0.92272 0 0 0.328626 0 0.987289 0 0 0.337076 0 0.979465 0 0 0.292831 0.322643 0 0.992812 0
62
+ H H14 1 0.29345239 0.99287765 0.17867839 1 0 0.345904 0 0.92274 0 0 0.328637 0 0.987297 0 0 0.337087 0 0.979475 0 0 0.292855 0.322662 0 0.992812 0
63
+ H H15 1 0.79345152 0.50712160 0.82132183 1 0 0.345855 0 0.922791 0 0 0.328578 0 0.987372 0 0 0.33703 0 0.979546 0 0 0.29281 0.3226 0 0.992895 0
64
+ H H16 1 0.41207078 0.12483357 0.33542329 1 0 0.331411 0 0.914667 0 0 0.317759 0 0.973239 0 0 0.324753 0 0.967723 0 0 0.297505 0.312793 0 0.977164 0
65
+ H H17 1 0.91206418 0.37516879 0.66457347 1 0 0.331487 0 0.914839 0 0 0.317914 0 0.97328 0 0 0.324904 0 0.967764 0 0 0.297538 0.312959 0 0.977196 0
66
+ H H18 1 0.58793579 0.87516759 0.83542701 1 0 0.331503 0 0.914794 0 0 0.317921 0 0.973245 0 0 0.324915 0 0.967727 0 0 0.297534 0.31296 0 0.977166 0
67
+ H H19 1 0.08793618 0.62483006 0.16457374 1 0 0.331458 0 0.914841 0 0 0.317877 0 0.973296 0 0 0.324868 0 0.967782 0 0 0.297533 0.312917 0 0.977213 0
68
+ H H20 1 0.58793371 0.87516796 0.66457486 1 0 0.331471 0 0.914756 0 0 0.31788 0 0.973227 0 0 0.324872 0 0.967712 0 0 0.297548 0.312921 0 0.977149 0
69
+ H H21 1 0.08793624 0.62483071 0.33542528 1 0 0.331458 0 0.91487 0 0 0.317878 0 0.973315 0 0 0.324869 0 0.967801 0 0 0.297544 0.312918 0 0.977237 0
70
+ H H22 1 0.41206158 0.12483088 0.16457236 1 0 0.331536 0 0.914904 0 0 0.318 0 0.973293 0 0 0.324992 0 0.967774 0 0 0.297574 0.313035 0 0.977221 0
71
+ H H23 1 0.91206322 0.37516636 0.83542747 1 0 0.331533 0 0.914778 0 0 0.317935 0 0.973251 0 0 0.324927 0 0.967734 0 0 0.297549 0.312974 0 0.977173 0
72
+ H H24 1 0.16400746 0.34470644 0.54678948 1 0 0.10036 0 0.903923 0 0 0.115561 0 0.955527 0 0 0.117721 0 0.952454 0 0 0.146057 0.1139 0 0.957815 0
73
+ H H25 1 0.66400532 0.15528643 0.45320965 1 0 0.100351 0 0.90393 0 0 0.115556 0 0.955522 0 0 0.117715 0 0.952452 0 0 0.146064 0.113899 0 0.957808 0
74
+ H H26 1 0.83599792 0.65528166 0.04679060 1 0 0.100299 0 0.903843 0 0 0.115544 0 0.955402 0 0 0.117703 0 0.952334 0 0 0.146048 0.113887 0 0.95769 0
75
+ H H27 1 0.33598506 0.84470705 0.95320718 1 0 0.100287 0 0.903925 0 0 0.11549 0 0.955529 0 0 0.117649 0 0.95246 0 0 0.146041 0.113833 0 0.957818 0
76
+ H H28 1 0.83599194 0.65529203 0.45320744 1 0 0.100352 0 0.903917 0 0 0.115554 0 0.955516 0 0 0.117714 0 0.952446 0 0 0.146056 0.113896 0 0.957805 0
77
+ H H29 1 0.33599713 0.84471511 0.54678973 1 0 0.100361 0 0.903881 0 0 0.115567 0 0.955471 0 0 0.117726 0 0.952402 0 0 0.146039 0.113903 0 0.957759 0
78
+ H H30 1 0.16399945 0.34471885 0.95321001 1 0 0.100313 0 0.903837 0 0 0.115537 0 0.955417 0 0 0.117696 0 0.952348 0 0 0.146057 0.113882 0 0.957703 0
79
+ H H31 1 0.66400723 0.15528733 0.04679526 1 0 0.100287 0 0.903917 0 0 0.115507 0 0.955498 0 0 0.117666 0 0.952428 0 0 0.146025 0.11384 0 0.957786 0
80
+ C C32 1 0.25929497 0.11905749 0.41639276 1 0 0.597712 0 3.838664 0 0 0.550744 0 4.112999 0 0 0.575202 0 4.123058 0 0 0.32734 0.534335 0 4.105763 0
81
+ C C33 1 0.75928015 0.38093573 0.58359656 1 0 0.6044 0 3.8286 0 0 0.551032 0 4.112503 0 0 0.575864 0 4.121991 0 0 0.327516 0.534624 0 4.105272 0
82
+ C C34 1 0.74071979 0.88093820 0.91640085 1 0 0.604258 0 3.828836 0 0 0.550846 0 4.112798 0 0 0.575291 0 4.122864 0 0 0.32741 0.534442 0 4.105564 0
83
+ C C35 1 0.24071915 0.61906450 0.08359751 1 0 0.60429 0 3.828756 0 0 0.55089 0 4.112726 0 0 0.575755 0 4.122163 0 0 0.32747 0.534483 0 4.105497 0
84
+ C C36 1 0.74071562 0.88093893 0.58360169 1 0 0.60421 0 3.828928 0 0 0.550784 0 4.112898 0 0 0.575646 0 4.122343 0 0 0.327395 0.53438 0 4.105664 0
85
+ C C37 1 0.24072332 0.61906581 0.41640097 1 0 0.604298 0 3.828698 0 0 0.550876 0 4.112681 0 0 0.575762 0 4.122088 0 0 0.327511 0.534472 0 4.105448 0
86
+ C C38 1 0.25926944 0.11906948 0.08359546 1 0 0.604232 0 3.828871 0 0 0.55083 0 4.112822 0 0 0.575255 0 4.1229 0 0 0.327404 0.534427 0 4.105586 0
87
+ C C39 1 0.75927923 0.38093602 0.91640309 1 0 0.604413 0 3.82864 0 0 0.551012 0 4.112576 0 0 0.575875 0 4.122022 0 0 0.327495 0.534603 0 4.105345 0
88
+ C C40 1 0.17789527 0.25730353 0.50650580 1 0 0.244682 0 3.734912 0 0 0.181732 0 4.008526 0 0 0.199074 0 4.018297 0 0 0.152306 0.170361 0 4.001668 0
89
+ C C41 1 0.67788949 0.24269641 0.49349333 1 0 0.244561 0 3.735486 0 0 0.181776 0 4.008612 0 0 0.199109 0 4.01841 0 0 0.152403 0.170407 0 4.001753 0
90
+ C C42 1 0.82211314 0.74269806 0.00650432 1 0 0.244671 0 3.735666 0 0 0.181834 0 4.008798 0 0 0.199175 0 4.01857 0 0 0.152438 0.170467 0 4.00194 0
91
+ C C43 1 0.32210295 0.75730099 0.99349284 1 0 0.244654 0 3.735514 0 0 0.181872 0 4.008642 0 0 0.199201 0 4.018442 0 0 0.152387 0.170502 0 4.001784 0
92
+ C C44 1 0.82210617 0.74270006 0.49349234 1 0 0.244533 0 3.735427 0 0 0.18173 0 4.008554 0 0 0.19906 0 4.018353 0 0 0.152352 0.17036 0 4.001694 0
93
+ C C45 1 0.32211195 0.75730308 0.50650543 1 0 0.244409 0 3.73535 0 0 0.181638 0 4.00848 0 0 0.198964 0 4.018282 0 0 0.152367 0.170268 0 4.001619 0
94
+ C C46 1 0.17788220 0.25729939 0.99349505 1 0 0.244652 0 3.735615 0 0 0.181846 0 4.008733 0 0 0.19918 0 4.018501 0 0 0.152462 0.170479 0 4.001877 0
95
+ C C47 1 0.67788934 0.24269543 0.00650838 1 0 0.244708 0 3.735467 0 0 0.18192 0 4.008587 0 0 0.199253 0 4.018386 0 0 0.152436 0.170549 0 4.001733 0
96
+ C C48 1 0.06274918 0.84877509 0.25000210 1 0 0.921807 0 3.978641 0 0 0.85097 0 4.285843 0 0 0.893414 0 4.267588 0 0 0.251893 0.82192 0 4.297361 0
97
+ C C49 1 0.56274726 0.65122786 0.74999742 1 0 0.921886 0 3.978398 0 0 0.851061 0 4.285595 0 0 0.893503 0 4.267341 0 0 0.251944 0.822007 0 4.297104 0
98
+ C C50 1 0.93725429 0.15122748 0.74999789 1 0 0.921774 0 3.978564 0 0 0.850921 0 4.285803 0 0 0.893364 0 4.267549 0 0 0.251901 0.821882 0 4.297325 0
99
+ C C51 1 0.43725723 0.34877163 0.25000134 1 0 0.921827 0 3.978561 0 0 0.850992 0 4.285767 0 0 0.893433 0 4.267515 0 0 0.251957 0.821956 0 4.297301 0
100
+ N N52 1 0.14436884 0.06209969 0.44583261 1 0 -0.412745 0 3.153036 0 0 -0.339853 0 3.454822 0 0 -0.360354 0 3.463375 0 0 -0.284846 -0.32616 0 3.449037 0
101
+ N N53 1 0.64436886 0.43789537 0.55416712 1 0 -0.414781 0 3.151185 0 0 -0.339826 0 3.455008 0 0 -0.360444 0 3.463427 0 0 -0.284837 -0.326137 0 3.449225 0
102
+ N N54 1 0.85563374 0.93789587 0.94583388 1 0 -0.414717 0 3.151241 0 0 -0.339783 0 3.455099 0 0 -0.360278 0 3.463652 0 0 -0.284794 -0.326096 0 3.449322 0
103
+ N N55 1 0.35563043 0.56210089 0.05416759 1 0 -0.414737 0 3.151219 0 0 -0.339803 0 3.455092 0 0 -0.360431 0 3.463502 0 0 -0.28483 -0.326125 0 3.449323 0
104
+ N N56 1 0.85563158 0.93789878 0.55416799 1 0 -0.414739 0 3.151161 0 0 -0.33981 0 3.455037 0 0 -0.360439 0 3.463451 0 0 -0.284833 -0.32613 0 3.449261 0
105
+ N N57 1 0.35563258 0.56210617 0.44583164 1 0 -0.414751 0 3.15129 0 0 -0.33977 0 3.455122 0 0 -0.360406 0 3.463526 0 0 -0.28481 -0.326095 0 3.449352 0
106
+ N N58 1 0.14436669 0.06210669 0.05416856 1 0 -0.41463 0 3.151299 0 0 -0.339695 0 3.455162 0 0 -0.360183 0 3.463715 0 0 -0.284772 -0.326014 0 3.449382 0
107
+ N N59 1 0.64436593 0.43789553 0.94583547 1 0 -0.414724 0 3.151205 0 0 -0.339753 0 3.455057 0 0 -0.360381 0 3.463468 0 0 -0.28478 -0.326064 0 3.449278 0
108
+ N N60 1 0.09318058 0.15233413 0.50396655 1 0 -0.282736 0 3.267147 0 0 -0.215521 0 3.576072 0 0 -0.231118 0 3.586993 0 0 -0.270672 -0.205163 0 3.568666 0
109
+ N N61 1 0.59317814 0.34766129 0.49603071 1 0 -0.282765 0 3.267618 0 0 -0.21542 0 3.576024 0 0 -0.231024 0 3.586969 0 0 -0.270622 -0.205059 0 3.568615 0
110
+ N N62 1 0.90682070 0.84765826 0.00396923 1 0 -0.282875 0 3.267882 0 0 -0.215501 0 3.576295 0 0 -0.231097 0 3.587213 0 0 -0.270684 -0.205145 0 3.568896 0
111
+ N N63 1 0.40682243 0.65233404 0.99603104 1 0 -0.282894 0 3.267511 0 0 -0.215533 0 3.575923 0 0 -0.231139 0 3.586871 0 0 -0.270678 -0.205166 0 3.568517 0
112
+ N N64 1 0.90682085 0.84766639 0.49603221 1 0 -0.28275 0 3.267582 0 0 -0.215382 0 3.575973 0 0 -0.230986 0 3.586923 0 0 -0.270619 -0.205021 0 3.568568 0
113
+ N N65 1 0.40682228 0.65233922 0.50396805 1 0 -0.282714 0 3.267648 0 0 -0.215367 0 3.576039 0 0 -0.230972 0 3.586991 0 0 -0.270637 -0.205002 0 3.568632 0
114
+ N N66 1 0.09317769 0.15234123 0.99603076 1 0 -0.282828 0 3.267778 0 0 -0.215474 0 3.576201 0 0 -0.231071 0 3.587117 0 0 -0.270646 -0.205112 0 3.568799 0
115
+ N N67 1 0.59317697 0.34765828 0.00397080 1 0 -0.282921 0 3.26775 0 0 -0.215627 0 3.57624 0 0 -0.231231 0 3.587182 0 0 -0.270716 -0.205272 0 3.568843 0
116
+ N N68 1 0.28281628 0.24229985 0.45339761 1 0 -0.528357 0 3.193928 0 0 -0.443998 0 3.492482 0 0 -0.468605 0 3.49724 0 0 -0.371329 -0.427442 0 3.488903 0
117
+ N N69 1 0.78281348 0.25769729 0.54660218 1 0 -0.530392 0 3.192022 0 0 -0.44411 0 3.492619 0 0 -0.46883 0 3.497247 0 0 -0.371468 -0.427567 0 3.489058 0
118
+ N N70 1 0.71718833 0.75769772 0.95339788 1 0 -0.530405 0 3.192051 0 0 -0.444095 0 3.492658 0 0 -0.468691 0 3.497409 0 0 -0.371454 -0.427543 0 3.489084 0
119
+ N N71 1 0.21718681 0.74229798 0.04660231 1 0 -0.530284 0 3.192232 0 0 -0.443994 0 3.492832 0 0 -0.468716 0 3.497447 0 0 -0.371373 -0.427454 0 3.489264 0
120
+ N N72 1 0.71718516 0.75770169 0.54660177 1 0 -0.530388 0 3.19203 0 0 -0.444037 0 3.492587 0 0 -0.468763 0 3.497207 0 0 -0.371389 -0.42749 0 3.489018 0
121
+ N N73 1 0.21718795 0.74230425 0.45339535 1 0 -0.530247 0 3.191797 0 0 -0.44398 0 3.492423 0 0 -0.468704 0 3.497025 0 0 -0.371451 -0.427432 0 3.488853 0
122
+ N N74 1 0.28280700 0.24230484 0.04660334 1 0 -0.530348 0 3.19216 0 0 -0.444036 0 3.492728 0 0 -0.468612 0 3.497468 0 0 -0.371447 -0.427488 0 3.489159 0
123
+ N N75 1 0.78281260 0.25769844 0.95339829 1 0 -0.530441 0 3.192037 0 0 -0.444125 0 3.492618 0 0 -0.468857 0 3.497241 0 0 -0.371448 -0.427582 0 3.489054 0
124
+ N N76 1 0.34244941 0.05938132 0.36082887 1 0 -0.712177 0 3.029532 0 0 -0.682044 0 3.252442 0 0 -0.702453 0 3.246979 0 0 -0.591997 -0.667731 0 3.255874 0
125
+ N N77 1 0.84245251 0.44061949 0.63917647 1 0 -0.714696 0 3.02621 0 0 -0.682558 0 3.251635 0 0 -0.703088 0 3.246003 0 0 -0.592234 -0.668226 0 3.255065 0
126
+ N N78 1 0.65754701 0.94061871 0.86082638 1 0 -0.714584 0 3.02638 0 0 -0.68242 0 3.251815 0 0 -0.702824 0 3.246345 0 0 -0.592161 -0.668104 0 3.255254 0
127
+ N N79 1 0.15754886 0.55937435 0.13917871 1 0 -0.714634 0 3.026316 0 0 -0.682517 0 3.251719 0 0 -0.703045 0 3.246103 0 0 -0.5923 -0.668198 0 3.255153 0
128
+ N N80 1 0.65754897 0.94062124 0.63917481 1 0 -0.714479 0 3.026521 0 0 -0.682301 0 3.251961 0 0 -0.702842 0 3.246325 0 0 -0.592145 -0.667978 0 3.255391 0
129
+ N N81 1 0.15754791 0.55938205 0.36082291 1 0 -0.714673 0 3.026239 0 0 -0.682506 0 3.251679 0 0 -0.703055 0 3.246028 0 0 -0.592275 -0.668187 0 3.255117 0
130
+ N N82 1 0.34245443 0.05938283 0.13917853 1 0 -0.714818 0 3.026098 0 0 -0.682714 0 3.251482 0 0 -0.703113 0 3.246015 0 0 -0.592367 -0.668394 0 3.25492 0
131
+ N N83 1 0.84244953 0.44061695 0.86082558 1 0 -0.714709 0 3.026265 0 0 -0.682548 0 3.251729 0 0 -0.703088 0 3.246084 0 0 -0.592257 -0.668227 0 3.255168 0
132
+ O O84 1 0.00272535 0.80987186 0.31821352 1 0 -0.723141 0 2.000827 0 0 -0.645529 0 2.266329 0 0 -0.673329 0 2.245663 0 0 -0.369614 -0.626059 0 2.279863 0
133
+ O O85 1 0.50272311 0.69013049 0.68178597 1 0 -0.723164 0 2.000802 0 0 -0.645536 0 2.266289 0 0 -0.673336 0 2.245623 0 0 -0.369635 -0.626077 0 2.279826 0
134
+ O O86 1 0.99727308 0.19013347 0.81821788 1 0 -0.723308 0 2.000659 0 0 -0.645651 0 2.266138 0 0 -0.673452 0 2.24547 0 0 -0.369726 -0.626185 0 2.279672 0
135
+ O O87 1 0.49727320 0.30986726 0.18178321 1 0 -0.723243 0 2.000681 0 0 -0.645617 0 2.266172 0 0 -0.673418 0 2.245506 0 0 -0.369698 -0.62614 0 2.279709 0
136
+ O O88 1 0.99727710 0.19013070 0.68178647 1 0 -0.723161 0 2.000803 0 0 -0.645544 0 2.266312 0 0 -0.673344 0 2.245646 0 0 -0.369648 -0.626085 0 2.279845 0
137
+ O O89 1 0.49727527 0.30987105 0.31821340 1 0 -0.723156 0 2.0009 0 0 -0.645499 0 2.26636 0 0 -0.673299 0 2.245696 0 0 -0.369621 -0.626028 0 2.279899 0
138
+ O O90 1 0.00272836 0.80986909 0.18178211 1 0 -0.72328 0 2.000653 0 0 -0.645617 0 2.26611 0 0 -0.673419 0 2.245443 0 0 -0.369698 -0.626159 0 2.279645 0
139
+ O O91 1 0.50272824 0.69013530 0.81821739 1 0 -0.723311 0 2.000551 0 0 -0.64568 0 2.266037 0 0 -0.67348 0 2.245368 0 0 -0.369752 -0.626234 0 2.279581 0
140
+ O O92 1 0.17316982 0.91681093 0.24999961 1 0 -0.741702 0 1.94044 0 0 -0.685626 0 2.159766 0 0 -0.710877 0 2.145179 0 0 -0.353988 -0.667995 0 2.169271 0
141
+ O O93 1 0.67316939 0.58319020 0.74999996 1 0 -0.741704 0 1.940302 0 0 -0.685625 0 2.159631 0 0 -0.710877 0 2.145045 0 0 -0.353968 -0.667976 0 2.169127 0
142
+ O O94 1 0.82683263 0.08319060 0.74999977 1 0 -0.741659 0 1.940358 0 0 -0.685567 0 2.159697 0 0 -0.710819 0 2.145112 0 0 -0.353914 -0.667882 0 2.169182 0
143
+ O O95 1 0.32682798 0.41681236 0.24999942 1 0 -0.741746 0 1.940248 0 0 -0.685687 0 2.159586 0 0 -0.710934 0 2.144999 0 0 -0.353964 -0.667995 0 2.169073 0
qmof_database/relaxed_structures/qmof-5bd2003.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH6C13NO7F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.83753544
5
+ _cell_length_b 11.11736250
6
+ _cell_length_c 15.39987245
7
+ _cell_angle_alpha 83.12424927
8
+ _cell_angle_beta 75.73493256
9
+ _cell_angle_gamma 71.91267834
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH6C13NO7F
12
+ _chemical_formula_sum 'Al2 H12 C26 N2 O14 F2'
13
+ _cell_volume 1077.28122442
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 0.49777395 0.49061164 0.50566400 1 2.505329 0 0.406139 1.637324 0 2.545179 0
35
+ Al Al1 1 0.00070483 0.48678961 0.50409235 1 2.509857 0 0.401002 1.65152 0 2.548208 0
36
+ H H2 1 0.24248220 0.39647598 0.60656774 1 0.622158 0 0.334871 0.414991 0 0.890536 0
37
+ H H3 1 0.76995414 0.56378077 0.39814267 1 0.629368 0 0.326725 0.402206 0 0.921993 0
38
+ H H4 1 0.85206113 0.47956068 0.93646385 1 0.102171 0 0.112758 0.118492 0 1.005362 0
39
+ H H5 1 0.17739565 0.46207204 0.06920059 1 0.076702 0 0.112805 0.118333 0 1.004898 0
40
+ H H6 1 0.66078097 0.54758572 0.23047491 1 0.175657 0 0.109909 0.106652 0 1.088978 0
41
+ H H7 1 0.73409433 0.57149366 0.06447504 1 0.065874 0 0.103274 0.100409 0 1.004911 0
42
+ H H8 1 0.26972068 0.57188272 0.77739419 1 0.158319 0 0.112449 0.11228 0 1.087458 0
43
+ H H9 1 0.18571209 0.57491952 0.94377831 1 0.064506 0 0.103011 0.100441 0 1.00847 0
44
+ H H10 1 0.23087231 0.23544418 0.38509649 1 0.113447 0 0.114388 0.145123 0 1.033927 0
45
+ H H11 1 0.47573394 0.76424730 0.38075149 1 0.098478 0 0.116851 0.148564 0 1.007342 0
46
+ H H12 1 0.76032369 0.86466523 0.55531129 1 0.094983 0 0.114287 0.122097 0 0.980315 0
47
+ H H13 1 0.63829914 0.10188056 0.55839741 1 0.114667 0 0.112688 0.120127 0 0.983272 0
48
+ C C14 1 0.85967154 0.26241624 0.50072583 1 1.552657 0 0.272542 0.657713 0 4.069105 0
49
+ C C15 1 0.65096781 0.51452437 0.66376064 1 1.615808 0 0.277321 0.654906 0 4.079082 0
50
+ C C16 1 0.14176853 0.71589296 0.49286574 1 1.567683 0 0.269607 0.650362 0 4.079481 0
51
+ C C17 1 0.34158375 0.47999815 0.34379963 1 1.628991 0 0.27309 0.645381 0 4.08651 0
52
+ C C18 1 0.60133184 0.52526662 0.76332501 1 0.023377 0 -0.001096 -0.079892 0 3.925547 0
53
+ C C19 1 0.38133674 0.49438507 0.24368858 1 0.069017 0 0.000435 -0.078261 0 3.924437 0
54
+ C C20 1 0.75907645 0.50657428 0.81082739 1 0.184587 0 0.090727 0.070301 0 3.969206 0
55
+ C C21 1 0.72024585 0.50056810 0.90369710 1 0.064278 0 -0.080394 -0.185762 0 3.945565 0
56
+ C C22 1 0.24445942 0.47719704 0.19532376 1 0.213351 0 0.093165 0.074881 0 3.957224 0
57
+ C C23 1 0.28647356 0.48207920 0.10244730 1 -0.029436 0 -0.077723 -0.183112 0 3.938911 0
58
+ C C24 1 0.55858917 0.52775359 0.19361528 1 -0.023384 0 -0.071546 -0.056262 0 3.951663 0
59
+ C C25 1 0.59955432 0.53919834 0.10056890 1 -0.055724 0 -0.080768 -0.11969 0 3.939332 0
60
+ C C26 1 0.39455080 0.55000471 0.81399809 1 -0.000371 0 -0.074212 -0.061625 0 3.955486 0
61
+ C C27 1 0.34991422 0.54988154 0.90698369 1 -0.038247 0 -0.083138 -0.124625 0 3.95038 0
62
+ C C28 1 0.51231978 0.52078450 0.95398517 1 -0.003751 0 0.006528 0.093999 0 3.987075 0
63
+ C C29 1 0.46744532 0.51333013 0.05286924 1 -0.033161 0 0.007837 0.097003 0 3.981424 0
64
+ C C30 1 0.93590083 0.12359849 0.48600115 1 -0.008369 0 -0.004953 -0.075679 0 3.915262 0
65
+ C C31 1 0.14417981 0.06294691 0.43674897 1 -0.036041 0 0.004135 0.078471 0 3.946147 0
66
+ C C32 1 0.79869324 0.05279545 0.52444081 1 -0.037674 0 -0.079526 -0.092687 0 3.993445 0
67
+ C C33 1 0.27951943 0.13269901 0.38563548 1 0.090205 0 -0.098733 -0.238463 0 3.975183 0
68
+ C C34 1 0.47277253 0.07117765 0.33536577 1 0.42532 0 0.090957 0.185949 0 4.113331 0
69
+ C C35 1 0.07329514 0.85707845 0.48286851 1 -0.001638 0 -0.005615 -0.075089 0 3.922643 0
70
+ C C36 1 0.86700588 0.92011774 0.52281555 1 0.010701 0 -0.079071 -0.09111 0 3.991978 0
71
+ C C37 1 0.21453825 0.92677395 0.43523871 1 0.033081 0 0.003755 0.076965 0 3.953453 0
72
+ C C38 1 0.41733379 0.86679125 0.38287379 1 0.087349 0 -0.098138 -0.239107 0 3.973628 0
73
+ C C39 1 0.54216470 0.93777787 0.33400538 1 0.493386 0 0.090285 0.184047 0 4.118206 0
74
+ N N40 1 0.97552151 0.50105608 0.76252491 1 0.385984 0 0.062991 0.519266 0 4.224521 0
75
+ N N41 1 0.03545034 0.46570186 0.24189543 1 0.439583 0 0.063939 0.516656 0 4.213269 0
76
+ O O42 1 0.66331498 0.31686724 0.50588250 1 -1.263356 0 -0.237089 -0.597976 0 2.332846 0
77
+ O O43 1 0.83965687 0.50874217 0.62360356 1 -1.255139 0 -0.226642 -0.593063 0 2.414116 0
78
+ O O44 1 0.00618109 0.65968248 0.49114982 1 -1.257257 0 -0.234914 -0.591734 0 2.330791 0
79
+ O O45 1 0.48224161 0.48967904 0.38064040 1 -1.245033 0 -0.220276 -0.563526 0 2.346579 0
80
+ O O46 1 0.32958443 0.66340858 0.50301576 1 -1.259202 0 -0.233708 -0.590964 0 2.36802 0
81
+ O O47 1 0.16760766 0.45924625 0.38389581 1 -1.260709 0 -0.230107 -0.594815 0 2.408548 0
82
+ O O48 1 0.99450250 0.31446287 0.51055071 1 -1.259743 0 -0.2373 -0.595651 0 2.348548 0
83
+ O O49 1 0.50576363 0.50812121 0.62843585 1 -1.243554 0 -0.219483 -0.562108 0 2.334813 0
84
+ O O50 1 0.25239863 0.43708736 0.54673273 1 -1.429892 0 -0.451836 -0.984256 0 2.146926 0
85
+ O O51 1 0.74794664 0.53889267 0.46192830 1 -1.436079 0 -0.45554 -0.987654 0 2.152304 0
86
+ O O52 1 0.00554916 0.60528662 0.73863186 1 -0.427403 0 -0.091562 -0.276367 0 1.945013 0
87
+ O O53 1 0.11087290 0.39656273 0.75321092 1 -0.446233 0 -0.111649 -0.315748 0 1.898525 0
88
+ O O54 1 0.90535226 0.56779186 0.26862873 1 -0.487375 0 -0.101656 -0.30922 0 2.008574 0
89
+ O O55 1 0.99950665 0.36307807 0.24663064 1 -0.425826 0 -0.091419 -0.276817 0 1.896686 0
90
+ F F56 1 0.60043915 0.13783783 0.28479584 1 -0.628671 0 -0.104691 -0.130923 0 1.328188 0
91
+ F F57 1 0.73410005 0.88112170 0.28242150 1 -0.623605 0 -0.105687 -0.132277 0 1.335202 0
qmof_database/relaxed_structures/qmof-5c23399.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrCu2H12C10N4O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.10318286
5
+ _cell_length_b 9.16293963
6
+ _cell_length_c 11.71003797
7
+ _cell_angle_alpha 92.12278966
8
+ _cell_angle_beta 109.99167121
9
+ _cell_angle_gamma 112.17732984
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrCu2H12C10N4O13
12
+ _chemical_formula_sum 'Sr2 Cu4 H24 C20 N8 O26'
13
+ _cell_volume 834.36758668
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Sr Sr0 1 0.76990382 0.50721285 0.06392471 1 1.631859 0.000929 1.006946 0.001 1.488896 0.001418 1.364663 0.001 1.52725 0.000995 1.320144 0.001 0.895866 1.460517 0.00195 1.39733 0.001
45
+ Sr Sr1 1 0.23009602 0.49278207 0.93607512 1 1.631895 0.001013 1.006869 0.001 1.48895 0.001456 1.364541 0.001 1.527304 0.000974 1.320031 0.001 0.895873 1.460565 0.001951 1.397204 0.001
46
+ Cu Cu2 1 0.43266527 0.32034602 0.68119536 1 0.848358 0.66997 1.900288 0.488 0.817728 0.777156 2.306018 0.613 0.899685 0.862309 2.243069 0.702 0.785097 0.767371 0.665916 2.347932 0.515
47
+ Cu Cu3 1 0.56734235 0.67966084 0.31882227 1 0.848113 0.669662 1.900237 0.488 0.817779 0.777036 2.305562 0.613 0.899554 0.862258 2.242877 0.702 0.785129 0.767372 0.665571 2.34754 0.515
48
+ Cu Cu4 1 0.31871202 0.19029837 0.33109239 1 0.849395 -0.674982 1.867443 -0.496 0.817656 -0.781817 2.271075 -0.62 0.903896 -0.869149 2.204884 -0.712 0.763921 0.76012 -0.672265 2.319097 -0.524
49
+ Cu Cu5 1 0.68128446 0.80969178 0.66889531 1 0.849385 -0.674701 1.867205 -0.496 0.81769 -0.781681 2.270719 -0.62 0.903977 -0.869093 2.204578 -0.712 0.763967 0.760201 -0.671904 2.318698 -0.524
50
+ H H6 1 0.95618162 0.49618999 0.57822029 1 0.139987 -0.000112 0.96886 0.0 0.145434 -0.000133 1.036436 0.0 0.148365 -7.9e-05 1.035569 0.0 0.114118 0.143238 -0.000113 1.036789 0.0
51
+ H H7 1 0.04381728 0.50381579 0.42177622 1 0.139954 -0.000109 0.96884 0.0 0.145413 -0.000132 1.036398 0.0 0.148344 -7.8e-05 1.035534 0.0 0.11413 0.143222 -0.000113 1.036749 0.0
52
+ H H8 1 0.20114861 0.88014257 0.56936359 1 0.149384 3.3e-05 0.932759 0.0 0.16005 1.9e-05 0.987232 0.0 0.162186 -1.1e-05 0.986932 0.0 0.121997 0.158149 1.7e-05 0.987607 0.0
53
+ H H9 1 0.79884549 0.11984998 0.43063465 1 0.149376 3.4e-05 0.932817 0.0 0.16005 1.9e-05 0.987285 0.0 0.162188 -1.2e-05 0.986985 0.0 0.121987 0.158155 1.7e-05 0.987661 0.0
54
+ H H10 1 0.94928032 0.83048244 0.94978887 1 0.423005 -0.0 0.879114 0.0 0.392241 -4.2e-05 0.942003 0.0 0.402765 -4e-06 0.926674 0.0 0.298241 0.384921 -7e-05 0.952733 0.0
55
+ H H11 1 0.05072115 0.16951608 0.05020980 1 0.422964 2e-06 0.879171 0.0 0.392225 -4.2e-05 0.942018 0.0 0.402745 -4e-06 0.926695 0.0 0.298251 0.384909 -7.1e-05 0.952744 0.0
56
+ H H12 1 0.00580340 0.88548004 0.09282458 1 0.423634 7e-06 0.862737 0.0 0.391356 -2.3e-05 0.935761 0.0 0.401138 1e-05 0.921237 0.0 0.302816 0.384449 -2.9e-05 0.946092 0.0
57
+ H H13 1 0.99419744 0.11451969 0.90717567 1 0.423629 6e-06 0.862742 0.0 0.39135 -2.3e-05 0.935768 0.0 0.401133 1.1e-05 0.921243 0.0 0.302813 0.384439 -2.9e-05 0.946103 0.0
58
+ H H14 1 0.72953424 0.14013823 0.04056481 1 0.429271 6e-05 0.863253 0.0 0.398995 4.9e-05 0.923906 0.0 0.409302 3.4e-05 0.908812 0.0 0.304698 0.391799 4.8e-05 0.934521 0.0
59
+ H H15 1 0.27046490 0.85986031 0.95943495 1 0.429279 6.1e-05 0.863248 0.0 0.399 4.9e-05 0.923907 0.0 0.409308 3.4e-05 0.908812 0.0 0.30468 0.391801 4.8e-05 0.934524 0.0
60
+ H H16 1 0.83808651 0.22394508 0.96663449 1 0.426446 -1.3e-05 0.869939 0.0 0.397548 -1.6e-05 0.932024 0.0 0.408241 -1.1e-05 0.916435 0.0 0.30361 0.389616 -1.3e-05 0.943605 0.0
61
+ H H17 1 0.16191263 0.77605347 0.03336356 1 0.426441 -1.4e-05 0.86993 0.0 0.397554 -1.5e-05 0.932013 0.0 0.408245 -1.1e-05 0.916425 0.0 0.303611 0.389622 -1.3e-05 0.943594 0.0
62
+ H H18 1 0.62976843 0.77012167 0.04791480 1 0.431125 3.8e-05 0.843519 0.0 0.400657 2.7e-05 0.914508 0.0 0.410051 1.2e-05 0.900624 0.0 0.314066 0.393731 3.6e-05 0.924963 0.0
63
+ H H19 1 0.37023521 0.22988166 0.95208374 1 0.431121 3.6e-05 0.843551 0.0 0.400674 2.7e-05 0.914495 0.0 0.410063 1.2e-05 0.900613 0.0 0.314065 0.393745 3.6e-05 0.924952 0.0
64
+ H H20 1 0.55883414 0.71381837 0.90226667 1 0.427908 -0.000309 0.877486 0.0 0.397135 -0.000363 0.940397 0.0 0.40914 -0.00023 0.922972 0.0 0.298321 0.388801 -0.000444 0.952577 0.0
65
+ H H21 1 0.44116600 0.28618499 0.09773095 1 0.42791 -0.00031 0.877485 0.0 0.397147 -0.000363 0.94038 0.0 0.409149 -0.00023 0.922959 0.0 0.298347 0.388816 -0.000444 0.952558 0.0
66
+ H H22 1 0.36664878 0.03638628 0.77789446 1 0.415986 -0.000143 0.887511 0.0 0.386244 -0.000181 0.950213 0.0 0.397506 -0.000118 0.93394 0.0 0.28776 0.37829 -0.000213 0.961776 0.0
67
+ H H23 1 0.63335036 0.96361226 0.22210531 1 0.415987 -0.000144 0.887519 0.0 0.38624 -0.000181 0.950232 0.0 0.3975 -0.000118 0.933962 0.0 0.28776 0.378286 -0.000213 0.961797 0.0
68
+ H H24 1 0.56552097 0.14147072 0.84283733 1 0.419058 -3e-06 0.887644 0.0 0.392713 -2.2e-05 0.944009 0.0 0.404369 -1.8e-05 0.927154 0.0 0.288495 0.384594 -2.1e-05 0.955766 0.0
69
+ H H25 1 0.43447646 0.85852663 0.15715938 1 0.419052 -3e-06 0.887665 0.0 0.3927 -2.2e-05 0.944034 0.0 0.404344 -1.8e-05 0.927193 0.0 0.288484 0.384582 -2.1e-05 0.955789 0.0
70
+ H H26 1 0.22005997 0.86853130 0.32550946 1 0.420846 0.000189 0.882947 0.0 0.393975 0.000194 0.941201 0.0 0.40531 0.000134 0.925018 0.0 0.287155 0.385892 0.000245 0.95267 0.0
71
+ H H27 1 0.77993397 0.13146609 0.67448718 1 0.420832 0.000191 0.882939 0.0 0.393966 0.000194 0.941205 0.0 0.405304 0.000134 0.925016 0.0 0.287166 0.385881 0.000245 0.952677 0.0
72
+ H H28 1 0.40924364 0.94006558 0.32111079 1 0.427193 3.7e-05 0.869054 0.0 0.403659 2.7e-05 0.921005 0.0 0.41394 2.9e-05 0.906077 0.0 0.287067 0.395993 3e-05 0.932037 0.0
73
+ H H29 1 0.59075426 0.05993538 0.67888786 1 0.427168 3.6e-05 0.869099 0.0 0.403663 2.8e-05 0.920998 0.0 0.413947 2.9e-05 0.906064 0.0 0.287088 0.395996 3e-05 0.932031 0.0
74
+ C C30 1 0.67871148 0.36982794 0.44406749 1 3.9e-05 0.0006 3.731779 0.001 -0.003258 9.7e-05 4.006334 0.001 -0.006038 0.00051 4.025672 0.002 0.07306 -0.000668 -0.000141 3.993099 0.0
75
+ C C31 1 0.32129386 0.63017658 0.55593239 1 -4.2e-05 0.000662 3.731493 0.001 -0.003289 9.9e-05 4.006058 0.001 -0.006088 0.000513 4.025423 0.002 0.073043 -0.000678 -0.000136 3.992804 0.001
76
+ C C32 1 0.81949264 0.44293143 0.55803079 1 -0.135148 -0.000394 3.607258 0.0 -0.170975 -0.000285 3.867652 0.0 -0.171341 -0.00021 3.884858 0.0 -0.08337 -0.17095 -0.000244 3.855 0.0
77
+ C C33 1 0.18050712 0.55706591 0.44196825 1 -0.13508 -0.000456 3.606937 0.0 -0.170913 -0.000286 3.86739 0.0 -0.171264 -0.000209 3.884582 0.0 -0.083378 -0.170904 -0.000244 3.854757 0.0
78
+ C C34 1 0.74345010 0.43317143 0.64533974 1 0.013682 -0.002158 3.734614 -0.003 0.009346 -0.000986 4.006874 -0.002 0.007551 -0.000914 4.023965 -0.002 0.079426 0.011838 -0.001333 3.993876 -0.003
79
+ C C35 1 0.25655494 0.56682466 0.35465980 1 0.013602 -0.002121 3.734297 -0.003 0.009194 -0.000991 4.006706 -0.002 0.007382 -0.000917 4.023794 -0.002 0.07942 0.0117 -0.001333 3.993705 -0.003
80
+ C C36 1 0.64412793 0.33401404 0.31029562 1 0.628233 0.003577 3.912127 0.006 0.578692 0.000623 4.220539 0.003 0.61588 0.00042 4.210292 0.002 0.216021 0.55319 0.000701 4.227945 0.003
81
+ C C37 1 0.35587681 0.66599167 0.68970926 1 0.628306 0.003557 3.91206 0.006 0.578712 0.000624 4.220519 0.003 0.615902 0.000421 4.210282 0.002 0.216005 0.5532 0.000701 4.227913 0.003
82
+ C C38 1 0.79658005 0.47572333 0.78087637 1 0.648424 -0.003232 3.898135 -0.005 0.601542 -0.000422 4.197501 -0.002 0.638335 -0.000355 4.188179 -0.002 0.224672 0.576173 -0.000258 4.203247 -0.002
83
+ C C39 1 0.20342428 0.52427639 0.21911797 1 0.64838 -0.003233 3.898206 -0.006 0.601547 -0.000421 4.197554 -0.002 0.638342 -0.000355 4.188233 -0.002 0.224729 0.576178 -0.000257 4.203306 -0.002
84
+ C C40 1 0.99496366 0.86282494 0.63966030 1 0.005113 0.000228 3.75688 0.001 0.002851 4.6e-05 4.026174 0.001 -0.000606 0.000366 4.047085 0.001 0.075962 0.005721 -9.1e-05 4.012757 0.0
85
+ C C41 1 0.00503013 0.13717726 0.36034072 1 0.005189 0.000206 3.756965 0.001 0.002993 4.3e-05 4.026241 0.001 -0.000454 0.000364 4.047154 0.001 0.076015 0.005849 -9.6e-05 4.012842 0.0
86
+ C C42 1 0.06769370 0.84960363 0.55337801 1 -0.13241 0.000235 3.603116 0.0 -0.168389 0.000137 3.859771 0.0 -0.168522 0.000138 3.877564 0.0 -0.080603 -0.168332 5.7e-05 3.847067 0.0
87
+ C C43 1 0.93230544 0.15039490 0.44662602 1 -0.132512 0.000254 3.603058 0.0 -0.168505 0.000138 3.859712 0.0 -0.168647 0.000139 3.877507 0.0 -0.080616 -0.168451 5.7e-05 3.84702 0.0
88
+ C C44 1 0.92638665 0.78949554 0.43987485 1 0.010345 -0.001719 3.770033 -0.003 0.013145 -0.000879 4.031101 -0.002 0.010339 -0.001067 4.051276 -0.002 0.077927 0.015851 -0.000754 4.0167 -0.001
89
+ C C45 1 0.07361117 0.21050784 0.56012471 1 0.010675 -0.001714 3.77026 -0.003 0.013467 -0.000876 4.031277 -0.002 0.010672 -0.001065 4.051465 -0.002 0.078015 0.01617 -0.000754 4.016877 -0.001
90
+ C C46 1 0.05436645 0.91558352 0.77384941 1 0.654648 0.002399 3.868876 0.004 0.59921 0.000541 4.172577 0.002 0.636043 0.000449 4.162625 0.001 0.22591 0.573554 0.000589 4.179871 0.002
91
+ C C47 1 0.94562509 0.08441627 0.22615265 1 0.65465 0.002398 3.868876 0.004 0.599132 0.000542 4.172689 0.002 0.635957 0.000448 4.162742 0.001 0.225816 0.573479 0.00059 4.179996 0.002
92
+ C C48 1 0.88968705 0.73741733 0.30907508 1 0.617941 -0.00292 3.943542 -0.005 0.569231 -0.000465 4.238808 -0.002 0.605965 -0.000436 4.230439 -0.002 0.207714 0.543934 -0.000442 4.24421 -0.002
93
+ C C49 1 0.11030866 0.26257884 0.69091772 1 0.617724 -0.002932 3.943971 -0.005 0.569015 -0.000464 4.239229 -0.002 0.605748 -0.000436 4.230866 -0.002 0.207635 0.543714 -0.000442 4.244626 -0.002
94
+ N N50 1 0.57004368 0.35843564 0.58439605 1 -0.206127 0.079513 3.439939 0.102 -0.189292 0.059833 3.780959 0.081 -0.212748 0.053167 3.806235 0.076 -0.276093 -0.174198 0.057365 3.764052 0.076
95
+ N N51 1 0.42996557 0.64157483 0.41562127 1 -0.205955 0.079476 3.440535 0.102 -0.189198 0.059827 3.781649 0.081 -0.212606 0.053168 3.806932 0.076 -0.276117 -0.174088 0.057335 3.764734 0.076
96
+ N N52 1 0.53194716 0.32141135 0.46655248 1 -0.186795 -0.089164 3.40818 -0.114 -0.170682 -0.066738 3.745585 -0.091 -0.195753 -0.057451 3.77276 -0.082 -0.266403 -0.155864 -0.064339 3.729236 -0.085
97
+ N N53 1 0.46805312 0.67858722 0.53343392 1 -0.186621 -0.089143 3.408954 -0.114 -0.170593 -0.066727 3.74646 -0.091 -0.195672 -0.05745 3.773657 -0.082 -0.266347 -0.15578 -0.064294 3.730102 -0.085
98
+ N N54 1 0.78237914 0.77021699 0.46045624 1 -0.206337 0.079412 3.423279 0.102 -0.185865 0.060957 3.752152 0.083 -0.209014 0.054043 3.778315 0.077 -0.267626 -0.171285 0.058566 3.73578 0.077
99
+ N N55 1 0.21762483 0.22979474 0.53955716 1 -0.206966 0.079436 3.422782 0.102 -0.186389 0.060967 3.75166 0.083 -0.209587 0.054044 3.777825 0.077 -0.267849 -0.171818 0.0586 3.73528 0.077
100
+ N N56 1 0.82256518 0.81297436 0.57815082 1 -0.197671 -0.074393 3.422021 -0.096 -0.17461 -0.0559 3.752203 -0.076 -0.197966 -0.049088 3.778514 -0.07 -0.266819 -0.160326 -0.053498 3.736382 -0.071
101
+ N N57 1 0.17742695 0.18702427 0.42183429 1 -0.197474 -0.074421 3.421286 -0.096 -0.174429 -0.055906 3.751424 -0.076 -0.197775 -0.049085 3.777725 -0.07 -0.266685 -0.160133 -0.053531 3.735602 -0.071
102
+ O O58 1 0.66957163 0.45348162 0.81706996 1 -0.663157 0.062691 2.012157 0.085 -0.623942 0.044264 2.296147 0.064 -0.664086 0.035005 2.285548 0.053 -0.354136 -0.596441 0.047031 2.302852 0.066
103
+ O O59 1 0.33042829 0.54651090 0.18292725 1 -0.663125 0.062645 2.012237 0.085 -0.623962 0.044249 2.296163 0.064 -0.664065 0.034997 2.285573 0.053 -0.354144 -0.596461 0.04699 2.302902 0.066
104
+ O O60 1 0.94900185 0.52640162 0.85589590 1 -0.641051 0.007124 1.982719 0.009 -0.588889 0.004437 2.223397 0.006 -0.614199 0.002563 2.213895 0.004 -0.34115 -0.570667 0.006213 2.22932 0.008
105
+ O O61 1 0.05099217 0.47359335 0.14410325 1 -0.64106 0.007121 1.982676 0.009 -0.588904 0.004434 2.223358 0.006 -0.614202 0.002562 2.213816 0.004 -0.341198 -0.570676 0.006205 2.229285 0.008
106
+ O O62 1 0.48030595 0.25380247 0.24023349 1 -0.617448 -0.065261 2.04732 -0.089 -0.580734 -0.043926 2.321407 -0.064 -0.619823 -0.034241 2.306176 -0.052 -0.320795 -0.555496 -0.045939 2.33243 -0.065
107
+ O O63 1 0.51969537 0.74620085 0.75977383 1 -0.617514 -0.065211 2.047393 -0.089 -0.580741 -0.043914 2.321444 -0.064 -0.619836 -0.034235 2.306227 -0.052 -0.320748 -0.555523 -0.045912 2.332465 -0.065
108
+ O O64 1 0.76000286 0.37866371 0.26836884 1 -0.614544 -0.007395 1.953369 -0.01 -0.564865 -0.004238 2.186011 -0.006 -0.589461 -0.002349 2.177807 -0.003 -0.321577 -0.548754 -0.005573 2.192188 -0.007
109
+ O O65 1 0.23999364 0.62134448 0.73163394 1 -0.614628 -0.007377 1.953231 -0.01 -0.564955 -0.004236 2.185924 -0.006 -0.58955 -0.002349 2.177717 -0.003 -0.321633 -0.54885 -0.00557 2.192097 -0.007
110
+ O O66 1 0.72760989 0.68026148 0.23544857 1 -0.655685 0.057873 2.079597 0.079 -0.613875 0.040482 2.36378 0.059 -0.652472 0.032518 2.353711 0.049 -0.349126 -0.587711 0.042168 2.371045 0.059
111
+ O O67 1 0.27238877 0.31973346 0.76454668 1 -0.655657 0.057911 2.079734 0.079 -0.613812 0.040494 2.363968 0.059 -0.652453 0.032525 2.353885 0.049 -0.349172 -0.587664 0.042204 2.371223 0.059
112
+ O O68 1 0.00239893 0.74252515 0.26871349 1 -0.614877 0.006734 2.03894 0.009 -0.552736 0.003997 2.261884 0.005 -0.579006 0.002395 2.254745 0.003 -0.308098 -0.534104 0.005179 2.266401 0.007
113
+ O O69 1 0.99761061 0.25747572 0.73128824 1 -0.614824 0.006746 2.039233 0.009 -0.552646 0.004 2.262117 0.005 -0.578929 0.002395 2.255014 0.003 -0.308034 -0.533992 0.005186 2.266574 0.007
114
+ O O70 1 0.93274811 0.90200587 0.81353442 1 -0.643991 -0.043899 2.032159 -0.06 -0.590924 -0.033538 2.28754 -0.049 -0.626387 -0.026609 2.273246 -0.041 -0.311838 -0.56696 -0.035177 2.298444 -0.05
115
+ O O71 1 0.06725391 0.09799384 0.18647212 1 -0.643952 -0.043931 2.031973 -0.06 -0.59089 -0.033546 2.287427 -0.049 -0.626331 -0.026611 2.273105 -0.041 -0.311815 -0.56691 -0.035197 2.298335 -0.05
116
+ O O72 1 0.21177900 0.97174823 0.84345593 1 -0.613872 -0.002923 1.98823 -0.004 -0.547041 -0.002415 2.195874 -0.003 -0.570453 -0.001527 2.182517 -0.002 -0.293106 -0.531303 -0.002766 2.205832 -0.004
117
+ O O73 1 0.78821773 0.02825273 0.15654669 1 -0.613829 -0.002928 1.988394 -0.004 -0.546969 -0.002416 2.196075 -0.003 -0.570378 -0.001528 2.182727 -0.002 -0.293014 -0.531224 -0.002768 2.206039 -0.004
118
+ O O74 1 0.97304004 0.79252177 0.02992209 1 -0.861063 -0.000587 1.882804 -0.001 -0.801908 -0.000379 2.063827 -0.001 -0.821347 -0.000182 2.032503 0.0 -0.591848 -0.787744 -0.000621 2.086195 -0.001
119
+ O O75 1 0.02696143 0.20747675 0.97007914 1 -0.861032 -0.000588 1.882882 -0.001 -0.801895 -0.000379 2.063894 -0.001 -0.82133 -0.000183 2.032572 0.0 -0.591864 -0.787733 -0.000621 2.08626 -0.001
120
+ O O76 1 0.73169094 0.21262229 0.97980471 1 -0.861743 -3.8e-05 1.871914 0.0 -0.797732 -3.4e-05 2.037968 0.0 -0.818502 -3.4e-05 2.006382 0.0 -0.593602 -0.782959 -1.1e-05 2.061057 0.0
121
+ O O77 1 0.26830766 0.78737506 0.02019402 1 -0.86173 -3.9e-05 1.871894 0.0 -0.797733 -3.4e-05 2.037925 0.0 -0.818498 -3.4e-05 2.006345 0.0 -0.593578 -0.782957 -1.1e-05 2.061014 0.0
122
+ O O78 1 0.56463510 0.67463071 0.98211970 1 -0.897371 -0.001485 1.815719 -0.002 -0.834731 -0.000909 2.003495 -0.001 -0.85583 -0.00056 1.972306 -0.001 -0.614404 -0.819688 -0.00106 2.026206 -0.001
123
+ O O79 1 0.43536800 0.32537141 0.01788207 1 -0.897349 -0.001485 1.81577 -0.002 -0.834743 -0.000909 2.00348 -0.001 -0.855829 -0.000559 1.972319 -0.001 -0.614427 -0.8197 -0.00106 2.026192 -0.001
124
+ O O80 1 0.46817317 0.10248601 0.75951524 1 -0.853955 -0.001516 1.904015 -0.001 -0.804479 -0.00108 2.08796 -0.001 -0.827522 -0.001136 2.05196 -0.001 -0.586653 -0.787291 -0.001043 2.112911 -0.001
125
+ O O81 1 0.53182302 0.89751376 0.24048207 1 -0.853962 -0.001512 1.903971 -0.001 -0.804515 -0.00108 2.087916 -0.001 -0.827516 -0.001137 2.051964 -0.001 -0.586653 -0.787308 -0.001044 2.112872 -0.001
126
+ O O82 1 0.33359485 0.96136671 0.35656691 1 -0.838511 0.000956 1.871525 0.0 -0.793382 0.000452 2.053586 0.0 -0.816144 0.000687 2.018626 0.0 -0.606698 -0.777012 0.00033 2.07869 0.0
127
+ O O83 1 0.66640196 0.03863185 0.64343138 1 -0.838441 0.000962 1.871496 0.0 -0.793374 0.000452 2.053509 0.0 -0.816134 0.000686 2.018545 0.0 -0.606732 -0.777023 0.00033 2.078614 0.0
qmof_database/relaxed_structures/qmof-5c3e66d.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C16(N5O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.97439203
5
+ _cell_length_b 9.13200606
6
+ _cell_length_c 20.93416183
7
+ _cell_angle_alpha 90.00013305
8
+ _cell_angle_beta 94.33862116
9
+ _cell_angle_gamma 89.99986798
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C16(N5O2)2
12
+ _chemical_formula_sum 'Cd2 H32 C32 N20 O8'
13
+ _cell_volume 948.23386537
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 0.49999889 0.99999816 0.50000023 1 0 1.172891 0 1.690986 0 0 0.990056 0 2.142121 0 0 1.043164 0 2.090705 0 0 0.783767 0.952098 0 2.177731 0
49
+ Cd Cd1 1 0.49999963 0.50000155 0.00000012 1 0 1.172898 0 1.690984 0 0 0.990034 0 2.142117 0 0 1.043144 0 2.090702 0 0 0.783761 0.952079 0 2.177726 0
50
+ H H2 1 0.19887386 0.56656656 0.42873948 1 0 0.122205 0 0.949192 0 0 0.134593 0 1.005289 0 0 0.137335 0 1.004176 0 0 0.123756 0.132078 0 1.007022 0
51
+ H H3 1 0.80113647 0.06657214 0.07126158 1 0 0.122216 0 0.949146 0 0 0.134571 0 1.005266 0 0 0.137324 0 1.004138 0 0 0.123741 0.132057 0 1.006996 0
52
+ H H4 1 0.80113599 0.43343042 0.57126115 1 0 0.122218 0 0.949126 0 0 0.13457 0 1.005259 0 0 0.137325 0 1.004129 0 0 0.123732 0.132056 0 1.006992 0
53
+ H H5 1 0.19887539 0.93343360 0.92873908 1 0 0.1222 0 0.949214 0 0 0.134595 0 1.005306 0 0 0.137342 0 1.004187 0 0 0.123757 0.132081 0 1.00704 0
54
+ H H6 1 0.08987031 0.31431994 0.50010166 1 0 0.109276 0 0.981869 0 0 0.116628 0 1.0458 0 0 0.119706 0 1.043808 0 0 0.112304 0.114313 0 1.047522 0
55
+ H H7 1 0.91012946 0.81432151 0.99989921 1 0 0.10925 0 0.981875 0 0 0.116609 0 1.045814 0 0 0.119687 0 1.043822 0 0 0.112292 0.114292 0 1.047541 0
56
+ H H8 1 0.91012541 0.68567704 0.49989778 1 0 0.109208 0 0.981917 0 0 0.11662 0 1.045792 0 0 0.119698 0 1.043799 0 0 0.112296 0.114302 0 1.047517 0
57
+ H H9 1 0.08987638 0.18567875 0.00010279 1 0 0.10927 0 0.981831 0 0 0.116603 0 1.045789 0 0 0.11968 0 1.043797 0 0 0.112295 0.114287 0 1.04751 0
58
+ H H10 1 0.71591868 0.22178535 0.38177481 1 0 0.095564 0 0.970934 0 0 0.09667 0 1.048431 0 0 0.099221 0 1.045599 0 0 0.130908 0.09481 0 1.050346 0
59
+ H H11 1 0.28406683 0.72179444 0.11822503 1 0 0.095622 0 0.970874 0 0 0.096697 0 1.04841 0 0 0.099248 0 1.045582 0 0 0.130945 0.094839 0 1.050325 0
60
+ H H12 1 0.28406898 0.77820725 0.61822496 1 0 0.095631 0 0.970864 0 0 0.096693 0 1.04842 0 0 0.099244 0 1.045589 0 0 0.130931 0.094833 0 1.050337 0
61
+ H H13 1 0.71591677 0.27821348 0.88177276 1 0 0.095614 0 0.970922 0 0 0.09668 0 1.048458 0 0 0.09923 0 1.045631 0 0 0.130932 0.09482 0 1.050376 0
62
+ H H14 1 0.77701921 0.45402548 0.32693939 1 0 0.096736 0 0.924458 0 0 0.104879 0 0.995899 0 0 0.105577 0 0.996134 0 0 0.118628 0.104266 0 0.995931 0
63
+ H H15 1 0.22298958 0.95403276 0.17306205 1 0 0.096706 0 0.924619 0 0 0.104856 0 0.99602 0 0 0.105544 0 0.996247 0 0 0.118628 0.104248 0 0.996053 0
64
+ H H16 1 0.22299266 0.54596930 0.67306176 1 0 0.096699 0 0.924576 0 0 0.10486 0 0.996001 0 0 0.105547 0 0.996232 0 0 0.118637 0.104252 0 0.996035 0
65
+ H H17 1 0.77701420 0.04597189 0.82693752 1 0 0.096701 0 0.924555 0 0 0.104838 0 0.995987 0 0 0.105534 0 0.996222 0 0 0.118615 0.104226 0 0.996019 0
66
+ H H18 1 0.65582138 0.61732055 0.36171464 1 0 0.103575 0 0.896556 0 0 0.120141 0 0.951165 0 0 0.121428 0 0.949964 0 0 0.122979 0.119248 0 0.952103 0
67
+ H H19 1 0.34417666 0.11732815 0.13828627 1 0 0.103572 0 0.896646 0 0 0.120083 0 0.951302 0 0 0.12136 0 0.950096 0 0 0.122959 0.119194 0 0.952238 0
68
+ H H20 1 0.34418041 0.38267533 0.63828586 1 0 0.103548 0 0.896616 0 0 0.120109 0 0.951251 0 0 0.121386 0 0.950043 0 0 0.122974 0.119219 0 0.952188 0
69
+ H H21 1 0.65581907 0.88267978 0.86171364 1 0 0.103518 0 0.896643 0 0 0.120078 0 0.951244 0 0 0.121363 0 0.950043 0 0 0.122957 0.119187 0 0.952186 0
70
+ H H22 1 0.74898018 0.54205387 0.14581336 1 0 0.123887 0 0.938576 0 0 0.130407 0 1.010363 0 0 0.133306 0 1.008669 0 0 0.121525 0.128434 0 1.011451 0
71
+ H H23 1 0.25102219 0.04205507 0.35418803 1 0 0.123894 0 0.938519 0 0 0.130416 0 1.010304 0 0 0.133314 0 1.008611 0 0 0.121517 0.128442 0 1.011394 0
72
+ H H24 1 0.25102162 0.45794639 0.85418810 1 0 0.123897 0 0.938552 0 0 0.130414 0 1.01034 0 0 0.133311 0 1.00865 0 0 0.121522 0.128439 0 1.01143 0
73
+ H H25 1 0.74897556 0.95794410 0.64581240 1 0 0.123878 0 0.938537 0 0 0.130406 0 1.010308 0 0 0.133305 0 1.008614 0 0 0.121506 0.128432 0 1.0114 0
74
+ H H26 1 0.79865674 0.35788189 0.17056018 1 0 0.120578 0 0.972448 0 0 0.120942 0 1.052074 0 0 0.124723 0 1.049031 0 0 0.11389 0.117969 0 1.054678 0
75
+ H H27 1 0.20134233 0.85788344 0.32943908 1 0 0.120536 0 0.972491 0 0 0.120899 0 1.0521 0 0 0.12468 0 1.049059 0 0 0.113884 0.117929 0 1.054705 0
76
+ H H28 1 0.20134101 0.64211618 0.82943976 1 0 0.120529 0 0.972505 0 0 0.120891 0 1.052117 0 0 0.124673 0 1.04908 0 0 0.113878 0.117921 0 1.054723 0
77
+ H H29 1 0.79865540 0.14211682 0.67056039 1 0 0.120548 0 0.972469 0 0 0.120929 0 1.052069 0 0 0.124711 0 1.049026 0 0 0.11389 0.117956 0 1.054676 0
78
+ H H30 1 0.28836201 0.31176219 0.24123301 1 0 0.131703 0 0.966235 0 0 0.133092 0 1.043409 0 0 0.136745 0 1.039994 0 0 0.12715 0.130112 0 1.04652 0
79
+ H H31 1 0.71163323 0.81177040 0.25876757 1 0 0.131707 0 0.966333 0 0 0.133108 0 1.043463 0 0 0.136761 0 1.040047 0 0 0.127158 0.13013 0 1.046576 0
80
+ H H32 1 0.71163576 0.68823041 0.75876837 1 0 0.131719 0 0.966333 0 0 0.133097 0 1.043492 0 0 0.13675 0 1.040078 0 0 0.127164 0.130119 0 1.046604 0
81
+ H H33 1 0.28836246 0.18823205 0.74123043 1 0 0.131709 0 0.966246 0 0 0.133142 0 1.043369 0 0 0.136796 0 1.039953 0 0 0.127183 0.130163 0 1.046482 0
82
+ C C34 1 0.28456369 0.45737473 0.42989757 1 0 -0.077473 0 3.683375 0 0 -0.118597 0 3.944365 0 0 -0.11815 0 3.964478 0 0 -0.005037 -0.118594 0 3.930945 0
83
+ C C35 1 0.71543905 0.95738084 0.07010424 1 0 -0.077621 0 3.683297 0 0 -0.118705 0 3.944291 0 0 -0.118267 0 3.964398 0 0 -0.005059 -0.118699 0 3.930868 0
84
+ C C36 1 0.71544011 0.54262116 0.57010344 1 0 -0.077681 0 3.683334 0 0 -0.118778 0 3.944338 0 0 -0.118343 0 3.964445 0 0 -0.005097 -0.118774 0 3.930916 0
85
+ C C37 1 0.28456679 0.04262380 0.92989775 1 0 -0.077532 0 3.68342 0 0 -0.118669 0 3.944427 0 0 -0.118227 0 3.964536 0 0 -0.005062 -0.118668 0 3.931008 0
86
+ C C38 1 0.23656260 0.33464935 0.46537501 1 0 -0.000344 0 3.755207 0 0 -0.034945 0 4.026354 0 0 -0.032445 0 4.045459 0 0 -0.007789 -0.036593 0 4.013223 0
87
+ C C39 1 0.76344264 0.83465522 0.03462672 1 0 -0.000256 0 3.755096 0 0 -0.034875 0 4.026237 0 0 -0.032377 0 4.045344 0 0 -0.007753 -0.036521 0 4.013104 0
88
+ C C40 1 0.76343918 0.66534544 0.53462549 1 0 -0.000142 0 3.755164 0 0 -0.034793 0 4.02628 0 0 -0.032293 0 4.045389 0 0 -0.007694 -0.036437 0 4.013143 0
89
+ C C41 1 0.23656520 0.16535052 0.96537483 1 0 -0.000256 0 3.755119 0 0 -0.034841 0 4.026273 0 0 -0.03234 0 4.045379 0 0 -0.007743 -0.036486 0 4.013136 0
90
+ C C42 1 0.56080132 0.27903470 0.40548694 1 0 0.159699 0 3.670032 0 0 0.101774 0 3.93416 0 0 0.115269 0 3.947981 0 0 0.13833 0.093222 0 3.92417 0
91
+ C C43 1 0.43919202 0.77903910 0.09451262 1 0 0.159544 0 3.670033 0 0 0.101645 0 3.934164 0 0 0.115137 0 3.947991 0 0 0.138294 0.093095 0 3.92417 0
92
+ C C44 1 0.43919238 0.72096227 0.59451247 1 0 0.159474 0 3.670122 0 0 0.101572 0 3.934266 0 0 0.115065 0 3.948093 0 0 0.13824 0.09302 0 3.924277 0
93
+ C C45 1 0.56080368 0.22096554 0.90548586 1 0 0.159612 0 3.670024 0 0 0.101721 0 3.934168 0 0 0.115214 0 3.947991 0 0 0.138299 0.093168 0 3.924177 0
94
+ C C46 1 0.59627673 0.50983156 0.34174198 1 0 -0.040849 0 3.65604 0 0 -0.106085 0 3.906707 0 0 -0.100852 0 3.915856 0 0 -0.036947 -0.109521 0 3.900185 0
95
+ C C47 1 0.40372776 0.00983919 0.15825798 1 0 -0.040941 0 3.656418 0 0 -0.106101 0 3.906976 0 0 -0.100811 0 3.91605 0 0 -0.036992 -0.109561 0 3.900493 0
96
+ C C48 1 0.40373110 0.49016323 0.65825862 1 0 -0.040819 0 3.656247 0 0 -0.106106 0 3.906958 0 0 -0.10082 0 3.916032 0 0 -0.037004 -0.109565 0 3.900476 0
97
+ C C49 1 0.59627399 0.99016655 0.84174061 1 0 -0.04081 0 3.65625 0 0 -0.106 0 3.906829 0 0 -0.100762 0 3.91597 0 0 -0.036941 -0.109442 0 3.900313 0
98
+ C C50 1 0.03970584 0.42602710 0.09357672 1 0 0.68732 0 3.889024 0 0 0.639145 0 4.192333 0 0 0.67282 0 4.184903 0 0 0.203902 0.616194 0 4.196837 0
99
+ C C51 1 0.96029498 0.92602483 0.40642311 1 0 0.687504 0 3.888821 0 0 0.639304 0 4.19216 0 0 0.672975 0 4.184734 0 0 0.203961 0.616365 0 4.196654 0
100
+ C C52 1 0.96029392 0.57397645 0.90642326 1 0 0.687543 0 3.888857 0 0 0.639339 0 4.192192 0 0 0.67301 0 4.184771 0 0 0.203956 0.616399 0 4.196687 0
101
+ C C53 1 0.03970075 0.07397543 0.59357728 1 0 0.687502 0 3.888964 0 0 0.639305 0 4.192307 0 0 0.672976 0 4.184881 0 0 0.203939 0.61637 0 4.196795 0
102
+ C C54 1 0.90201143 0.45697611 0.15535978 1 0 -0.204872 0 3.629024 0 0 -0.272514 0 3.869782 0 0 -0.275161 0 3.875066 0 0 -0.063074 -0.270264 0 3.866038 0
103
+ C C55 1 0.09798929 0.95697788 0.34464152 1 0 -0.204851 0 3.628995 0 0 -0.272456 0 3.869733 0 0 -0.2751 0 3.875018 0 0 -0.063042 -0.270219 0 3.865991 0
104
+ C C56 1 0.09798835 0.54302306 0.84464164 1 0 -0.204849 0 3.629045 0 0 -0.272456 0 3.869778 0 0 -0.275081 0 3.875017 0 0 -0.063022 -0.270216 0 3.866037 0
105
+ C C57 1 0.90200644 0.04302129 0.65535887 1 0 -0.204875 0 3.629064 0 0 -0.272452 0 3.869712 0 0 -0.275098 0 3.874999 0 0 -0.063043 -0.270214 0 3.865974 0
106
+ C C58 1 0.39030708 0.53092110 0.28671893 1 0 0.107058 0 3.783409 0 0 0.107243 0 4.061981 0 0 0.106487 0 4.083149 0 0 0.079634 0.107808 0 4.04721 0
107
+ C C59 1 0.60969531 0.03092986 0.21328053 1 0 0.10706 0 3.78362 0 0 0.107274 0 4.062091 0 0 0.106493 0 4.083267 0 0 0.079699 0.107841 0 4.047319 0
108
+ C C60 1 0.60969671 0.46907150 0.71328065 1 0 0.107063 0 3.78363 0 0 0.107309 0 4.062126 0 0 0.106534 0 4.083297 0 0 0.07971 0.107876 0 4.047359 0
109
+ C C61 1 0.39030645 0.96907478 0.78671853 1 0 0.107122 0 3.783409 0 0 0.107325 0 4.06194 0 0 0.106567 0 4.083108 0 0 0.07968 0.107891 0 4.047172 0
110
+ C C62 1 0.26479017 0.42891281 0.24553904 1 0 -0.068036 0 3.609073 0 0 -0.138661 0 3.874184 0 0 -0.134301 0 3.886883 0 0 0.03121 -0.141331 0 3.865892 0
111
+ C C63 1 0.73521467 0.92891769 0.25446039 1 0 -0.067993 0 3.608989 0 0 -0.138609 0 3.874048 0 0 -0.134244 0 3.886754 0 0 0.031205 -0.141285 0 3.865761 0
112
+ C C64 1 0.73521563 0.57108307 0.75446057 1 0 -0.068055 0 3.609076 0 0 -0.138667 0 3.874149 0 0 -0.134308 0 3.886858 0 0 0.031167 -0.141342 0 3.865863 0
113
+ C C65 1 0.26478709 0.07108476 0.74553867 1 0 -0.068055 0 3.608909 0 0 -0.138737 0 3.874055 0 0 -0.134377 0 3.886754 0 0 0.031173 -0.141412 0 3.86577 0
114
+ N N66 1 0.49136606 0.42014719 0.39231184 1 0 -0.067346 0 3.586536 0 0 0.028405 0 3.801233 0 0 0.012736 0 3.828844 0 0 -0.242393 0.0389 0 3.782003 0
115
+ N N67 1 0.50863074 0.92015266 0.10768745 1 0 -0.067066 0 3.586458 0 0 0.028657 0 3.801079 0 0 0.012976 0 3.828683 0 0 -0.242357 0.039156 0 3.781851 0
116
+ N N68 1 0.50863167 0.57984869 0.60768764 1 0 -0.067113 0 3.586436 0 0 0.02866 0 3.801067 0 0 0.012977 0 3.828674 0 0 -0.242334 0.039157 0 3.781842 0
117
+ N N69 1 0.49136698 0.07985198 0.89231154 1 0 -0.067258 0 3.586512 0 0 0.028479 0 3.801189 0 0 0.012809 0 3.8288 0 0 -0.242364 0.038975 0 3.781962 0
118
+ N N70 1 0.41010313 0.22432404 0.44966419 1 0 -0.383697 0 3.234238 0 0 -0.307884 0 3.511277 0 0 -0.328732 0 3.528114 0 0 -0.352501 -0.293391 0 3.499354 0
119
+ N N71 1 0.58989445 0.72433021 0.05033491 1 0 -0.383663 0 3.234191 0 0 -0.307851 0 3.511227 0 0 -0.328701 0 3.528071 0 0 -0.352482 -0.293355 0 3.499299 0
120
+ N N72 1 0.58989257 0.77567074 0.55033429 1 0 -0.383638 0 3.234253 0 0 -0.307828 0 3.511311 0 0 -0.328676 0 3.528152 0 0 -0.352475 -0.293333 0 3.499384 0
121
+ N N73 1 0.41010529 0.27567553 0.94966364 1 0 -0.383702 0 3.234231 0 0 -0.30789 0 3.511262 0 0 -0.328739 0 3.528101 0 0 -0.352504 -0.293395 0 3.499335 0
122
+ N N74 1 0.08511844 0.50732167 0.20794185 1 0 0.09995 0 3.604506 0 0 0.217508 0 3.787211 0 0 0.211359 0 3.809136 0 0 -0.128687 0.221256 0 3.772523 0
123
+ N N75 1 0.91488006 0.00732827 0.29206039 1 0 0.099879 0 3.604404 0 0 0.217401 0 3.787124 0 0 0.211249 0 3.80905 0 0 -0.128773 0.221156 0 3.77243 0
124
+ N N76 1 0.91487935 0.49267203 0.79206049 1 0 0.099904 0 3.604468 0 0 0.217455 0 3.787153 0 0 0.211304 0 3.809087 0 0 -0.128755 0.22121 0 3.772461 0
125
+ N N77 1 0.08512173 0.99267308 0.70794011 1 0 0.099875 0 3.604557 0 0 0.217399 0 3.787296 0 0 0.211248 0 3.809223 0 0 -0.128784 0.221154 0 3.772607 0
126
+ N N78 1 0.28270319 0.66510961 0.27161719 1 0 -0.258931 0 3.047775 0 0 -0.234529 0 3.340391 0 0 -0.240085 0 3.354092 0 0 -0.207137 -0.230479 0 3.33146 0
127
+ N N79 1 0.71730471 0.16511722 0.22838250 1 0 -0.258933 0 3.047988 0 0 -0.234555 0 3.340589 0 0 -0.240109 0 3.354302 0 0 -0.207132 -0.230502 0 3.331654 0
128
+ N N80 1 0.71730865 0.33488518 0.72838204 1 0 -0.25896 0 3.048045 0 0 -0.234602 0 3.340669 0 0 -0.240159 0 3.354382 0 0 -0.207139 -0.230548 0 3.331736 0
129
+ N N81 1 0.28269909 0.83488743 0.77161803 1 0 -0.258929 0 3.047808 0 0 -0.234544 0 3.34041 0 0 -0.240102 0 3.354115 0 0 -0.20712 -0.230492 0 3.33148 0
130
+ N N82 1 0.09826891 0.65123422 0.22337790 1 0 -0.138468 0 2.890573 0 0 -0.149394 0 3.173356 0 0 -0.150159 0 3.185227 0 0 -0.106779 -0.149016 0 3.166133 0
131
+ N N83 1 0.90173705 0.15123967 0.27662271 1 0 -0.138473 0 2.890511 0 0 -0.149379 0 3.173306 0 0 -0.150145 0 3.185179 0 0 -0.106786 -0.149006 0 3.166082 0
132
+ N N84 1 0.90173691 0.34876166 0.77662267 1 0 -0.138434 0 2.890572 0 0 -0.149339 0 3.173348 0 0 -0.150106 0 3.185222 0 0 -0.106754 -0.148964 0 3.166124 0
133
+ N N85 1 0.09826675 0.84876279 0.72337782 1 0 -0.138479 0 2.890582 0 0 -0.149382 0 3.17337 0 0 -0.150148 0 3.185245 0 0 -0.106775 -0.149008 0 3.16615 0
134
+ O O86 1 0.88821005 0.37784098 0.04694049 1 0 -0.659242 0 2.003745 0 0 -0.602212 0 2.260283 0 0 -0.628691 0 2.2481 0 0 -0.338314 -0.583664 0 2.268717 0
135
+ O O87 1 0.11179297 0.87783892 0.45305886 1 0 -0.65934 0 2.003745 0 0 -0.602303 0 2.260296 0 0 -0.628778 0 2.248115 0 0 -0.338334 -0.583761 0 2.268726 0
136
+ O O88 1 0.11178970 0.62216148 0.95305949 1 0 -0.659374 0 2.003761 0 0 -0.602322 0 2.260301 0 0 -0.6288 0 2.248121 0 0 -0.338342 -0.583776 0 2.26873 0
137
+ O O89 1 0.88820276 0.12215916 0.54694106 1 0 -0.65923 0 2.003685 0 0 -0.602247 0 2.260287 0 0 -0.628724 0 2.248108 0 0 -0.338304 -0.583706 0 2.268713 0
138
+ O O90 1 0.29124365 0.44865724 0.09417805 1 0 -0.644755 0 2.008903 0 0 -0.581633 0 2.262628 0 0 -0.609717 0 2.252752 0 0 -0.327445 -0.561814 0 2.26854 0
139
+ O O91 1 0.70875304 0.94864871 0.40582126 1 0 -0.644804 0 2.008806 0 0 -0.581711 0 2.262594 0 0 -0.609794 0 2.252717 0 0 -0.327463 -0.56188 0 2.268465 0
140
+ O O92 1 0.70875408 0.55135179 0.90582142 1 0 -0.644808 0 2.008821 0 0 -0.581718 0 2.262617 0 0 -0.609805 0 2.252738 0 0 -0.327458 -0.561889 0 2.268496 0
141
+ O O93 1 0.29124065 0.05135155 0.59417766 1 0 -0.644862 0 2.008919 0 0 -0.581758 0 2.262697 0 0 -0.609842 0 2.252818 0 0 -0.327469 -0.561923 0 2.268557 0
qmof_database/relaxed_structures/qmof-65a318d.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH24C12(BrO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.95349794
5
+ _cell_length_b 8.95202405
6
+ _cell_length_c 14.02802126
7
+ _cell_angle_alpha 104.38935850
8
+ _cell_angle_beta 89.99999474
9
+ _cell_angle_gamma 89.99998144
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH24C12(BrO2)3
12
+ _chemical_formula_sum 'K2 H48 C24 Br6 O12'
13
+ _cell_volume 967.46095224
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 0.50000126 0.49999930 0.50000005 1 0 0.874753 0 0.518704 0 0 0.790312 0 0.72916 0 0 0.808386 0 0.706425 0 0 0.695565 0.777186 0 0.745103 0
49
+ K K1 1 0.99999900 0.00000099 0.00000013 1 0 0.874759 0 0.518695 0 0 0.790315 0 0.729152 0 0 0.808393 0 0.706415 0 0 0.695565 0.777189 0 0.745098 0
50
+ H H2 1 0.36615315 0.79770756 0.81402488 1 0 0.052074 0 0.950913 0 0 0.059488 0 1.028261 0 0 0.060108 0 1.02738 0 0 0.092537 0.058643 0 1.029219 0
51
+ H H3 1 0.86615331 0.70229269 0.68597493 1 0 0.052077 0 0.950935 0 0 0.059496 0 1.028283 0 0 0.060116 0 1.027402 0 0 0.092534 0.058653 0 1.029234 0
52
+ H H4 1 0.63384685 0.20229219 0.18597540 1 0 0.052084 0 0.950899 0 0 0.059507 0 1.028256 0 0 0.060128 0 1.027374 0 0 0.092541 0.058661 0 1.029205 0
53
+ H H5 1 0.13384795 0.29770822 0.31402482 1 0 0.052073 0 0.950907 0 0 0.059487 0 1.02826 0 0 0.060107 0 1.027378 0 0 0.09254 0.058644 0 1.029211 0
54
+ H H6 1 0.57415221 0.77140961 0.76546136 1 0 0.062368 0 0.931513 0 0 0.074957 0 0.998462 0 0 0.075874 0 0.997732 0 0 0.101137 0.074053 0 0.999231 0
55
+ H H7 1 0.07415209 0.72858958 0.73454043 1 0 0.062386 0 0.931457 0 0 0.074991 0 0.998398 0 0 0.075909 0 0.997668 0 0 0.101149 0.074077 0 0.999181 0
56
+ H H8 1 0.42584779 0.22859014 0.23454034 1 0 0.062348 0 0.931464 0 0 0.074962 0 0.99841 0 0 0.075879 0 0.997682 0 0 0.101134 0.074043 0 0.999192 0
57
+ H H9 1 0.92584917 0.27141017 0.26546056 1 0 0.062391 0 0.931456 0 0 0.074983 0 0.9984 0 0 0.0759 0 0.99767 0 0 0.101137 0.074068 0 0.999181 0
58
+ H H10 1 0.46926632 0.55817965 0.83995709 1 0 0.049319 0 0.94555 0 0 0.062976 0 1.014015 0 0 0.063191 0 1.013976 0 0 0.09317 0.062654 0 1.014379 0
59
+ H H11 1 0.96926639 0.94181941 0.66004323 1 0 0.049289 0 0.94553 0 0 0.062954 0 1.014006 0 0 0.063169 0 1.013969 0 0 0.093162 0.06263 0 1.014373 0
60
+ H H12 1 0.53073368 0.44182010 0.16004318 1 0 0.049298 0 0.94552 0 0 0.062964 0 1.01399 0 0 0.06318 0 1.013952 0 0 0.093163 0.062637 0 1.014357 0
61
+ H H13 1 0.03073361 0.05818034 0.33995704 1 0 0.049289 0 0.945518 0 0 0.062957 0 1.013996 0 0 0.063173 0 1.013957 0 0 0.093154 0.06263 0 1.014362 0
62
+ H H14 1 0.31394851 0.51155762 0.74454174 1 0 0.046039 0 0.935721 0 0 0.055864 0 1.011496 0 0 0.057068 0 1.009492 0 0 0.095117 0.054886 0 1.013028 0
63
+ H H15 1 0.81394855 0.98844149 0.75545932 1 0 0.046006 0 0.935689 0 0 0.055843 0 1.011475 0 0 0.057048 0 1.009471 0 0 0.095117 0.054864 0 1.013005 0
64
+ H H16 1 0.68605149 0.48844213 0.25545925 1 0 0.046013 0 0.935719 0 0 0.055848 0 1.011499 0 0 0.057052 0 1.009496 0 0 0.095119 0.054865 0 1.013029 0
65
+ H H17 1 0.18605145 0.01155826 0.24454167 1 0 0.046034 0 0.935723 0 0 0.055871 0 1.011507 0 0 0.057076 0 1.009502 0 0 0.095114 0.054888 0 1.013036 0
66
+ H H18 1 0.44043630 0.26525866 0.69311772 1 0 0.051743 0 0.932753 0 0 0.066208 0 1.000051 0 0 0.06679 0 0.999602 0 0 0.095178 0.065709 0 1.000434 0
67
+ H H19 1 0.94043517 0.23474121 0.80688230 1 0 0.051739 0 0.932756 0 0 0.066208 0 1.000059 0 0 0.066791 0 0.999609 0 0 0.095171 0.065713 0 1.00044 0
68
+ H H20 1 0.55956370 0.73474109 0.30688255 1 0 0.05173 0 0.932738 0 0 0.066203 0 1.000046 0 0 0.066786 0 0.999596 0 0 0.095163 0.065709 0 1.000427 0
69
+ H H21 1 0.05956483 0.76525854 0.19311726 1 0 0.051748 0 0.932706 0 0 0.066218 0 1.000016 0 0 0.066801 0 0.999566 0 0 0.095159 0.065726 0 1.000391 0
70
+ H H22 1 0.61459110 0.30923563 0.77638561 1 0 0.044252 0 0.956141 0 0 0.054475 0 1.032323 0 0 0.055215 0 1.031367 0 0 0.085997 0.053886 0 1.033075 0
71
+ H H23 1 0.11458974 0.19076205 0.72361409 1 0 0.044255 0 0.956155 0 0 0.054488 0 1.032327 0 0 0.05523 0 1.031369 0 0 0.085994 0.0539 0 1.033082 0
72
+ H H24 1 0.38541015 0.69076182 0.22361430 1 0 0.044247 0 0.956136 0 0 0.054483 0 1.032317 0 0 0.055223 0 1.031361 0 0 0.085989 0.053896 0 1.033068 0
73
+ H H25 1 0.88541026 0.80923770 0.27638548 1 0 0.044252 0 0.956146 0 0 0.054483 0 1.032329 0 0 0.055228 0 1.031369 0 0 0.085991 0.053896 0 1.033083 0
74
+ H H26 1 0.80613200 0.28445606 0.62585819 1 0 0.051736 0 0.94059 0 0 0.061187 0 1.014995 0 0 0.061918 0 1.01404 0 0 0.09246 0.060422 0 1.016072 0
75
+ H H27 1 0.30613061 0.21554386 0.87414256 1 0 0.051721 0 0.940654 0 0 0.061187 0 1.015051 0 0 0.061919 0 1.014093 0 0 0.092454 0.060419 0 1.01613 0
76
+ H H28 1 0.19386800 0.71554369 0.37414208 1 0 0.051731 0 0.940597 0 0 0.061186 0 1.015006 0 0 0.061917 0 1.014051 0 0 0.092454 0.060418 0 1.016082 0
77
+ H H29 1 0.69386939 0.78445704 0.12585790 1 0 0.051744 0 0.940632 0 0 0.061205 0 1.015025 0 0 0.061937 0 1.014069 0 0 0.092455 0.060435 0 1.016104 0
78
+ H H30 1 0.70441955 0.11057308 0.63519595 1 0 0.044558 0 0.943181 0 0 0.059555 0 1.012508 0 0 0.059446 0 1.012392 0 0 0.09619 0.059435 0 1.012875 0
79
+ H H31 1 0.20442187 0.38942688 0.86480197 1 0 0.044564 0 0.943157 0 0 0.059558 0 1.012497 0 0 0.059448 0 1.012382 0 0 0.096175 0.059438 0 1.012865 0
80
+ H H32 1 0.29557919 0.88942667 0.36480362 1 0 0.044554 0 0.943187 0 0 0.059556 0 1.012514 0 0 0.059446 0 1.012399 0 0 0.096186 0.059434 0 1.012881 0
81
+ H H33 1 0.79557939 0.61057403 0.13519636 1 0 0.04459 0 0.943178 0 0 0.05958 0 1.01251 0 0 0.059471 0 1.012395 0 0 0.096197 0.05946 0 1.012874 0
82
+ H H34 1 0.70527455 0.00072495 0.46043362 1 0 0.054666 0 0.956624 0 0 0.068544 0 1.026423 0 0 0.06898 0 1.025744 0 0 0.085884 0.067873 0 1.027503 0
83
+ H H35 1 0.20527688 0.49927659 0.03956748 1 0 0.054781 0 0.956585 0 0 0.068623 0 1.026379 0 0 0.06906 0 1.0257 0 0 0.08592 0.067945 0 1.027458 0
84
+ H H36 1 0.29472293 0.99927596 0.53956684 1 0 0.054704 0 0.956561 0 0 0.068576 0 1.026366 0 0 0.069014 0 1.025688 0 0 0.085904 0.067904 0 1.027445 0
85
+ H H37 1 0.79472563 0.50072431 0.96043369 1 0 0.054709 0 0.956582 0 0 0.068586 0 1.026375 0 0 0.069022 0 1.025695 0 0 0.08591 0.067915 0 1.02745 0
86
+ H H38 1 0.82704107 0.16524927 0.45163679 1 0 0.050117 0 0.956987 0 0 0.058949 0 1.033322 0 0 0.059413 0 1.032756 0 0 0.089679 0.058287 0 1.03434 0
87
+ H H39 1 0.32704095 0.33474992 0.04836251 1 0 0.050144 0 0.956987 0 0 0.058959 0 1.033303 0 0 0.059421 0 1.03274 0 0 0.089672 0.058289 0 1.034322 0
88
+ H H40 1 0.17295767 0.83474933 0.54836402 1 0 0.050099 0 0.95698 0 0 0.05894 0 1.033313 0 0 0.059407 0 1.032745 0 0 0.089662 0.058274 0 1.034339 0
89
+ H H41 1 0.67295780 0.66524867 0.95163687 1 0 0.050106 0 0.956985 0 0 0.058938 0 1.033321 0 0 0.059401 0 1.032757 0 0 0.089672 0.058273 0 1.034344 0
90
+ H H42 1 0.32534970 0.96466244 0.70495002 1 0 0.058693 0 0.941657 0 0 0.073893 0 1.005209 0 0 0.07431 0 1.005185 0 0 0.101632 0.073648 0 1.005128 0
91
+ H H43 1 0.82534864 0.53533667 0.79504961 1 0 0.058664 0 0.941677 0 0 0.07386 0 1.005239 0 0 0.074276 0 1.005214 0 0 0.101607 0.073617 0 1.005156 0
92
+ H H44 1 0.67465030 0.03533731 0.29505025 1 0 0.058686 0 0.941667 0 0 0.073881 0 1.005233 0 0 0.074297 0 1.005208 0 0 0.101624 0.07364 0 1.00515 0
93
+ H H45 1 0.17465010 0.46466193 0.20494977 1 0 0.058684 0 0.941673 0 0 0.073882 0 1.005231 0 0 0.074298 0 1.005206 0 0 0.101622 0.073635 0 1.005153 0
94
+ H H46 1 0.52190726 0.91685696 0.64161665 1 0 0.046823 0 0.929233 0 0 0.06079 0 0.997218 0 0 0.061793 0 0.995865 0 0 0.096272 0.059864 0 0.99842 0
95
+ H H47 1 0.02190591 0.58314340 0.85838319 1 0 0.046819 0 0.92925 0 0 0.060792 0 0.997229 0 0 0.061797 0 0.995874 0 0 0.09627 0.059865 0 0.998432 0
96
+ H H48 1 0.47809400 0.08314394 0.35838309 1 0 0.046841 0 0.929214 0 0 0.060809 0 0.997197 0 0 0.061812 0 0.995844 0 0 0.096278 0.059882 0 0.998401 0
97
+ H H49 1 0.97809409 0.41685635 0.14161709 1 0 0.046847 0 0.929205 0 0 0.060816 0 0.997188 0 0 0.061818 0 0.995834 0 0 0.096282 0.059887 0 0.998393 0
98
+ C C50 1 0.44452875 0.72572515 0.75523735 1 0 0.049855 0 3.671342 0 0 -0.007738 0 3.94339 0 0 -0.001845 0 3.949344 0 0 -0.078722 -0.011544 0 3.93932 0
99
+ C C51 1 0.94452887 0.77427507 0.74476387 1 0 0.049783 0 3.671329 0 0 -0.007832 0 3.943422 0 0 -0.001938 0 3.949377 0 0 -0.078747 -0.011631 0 3.939348 0
100
+ C C52 1 0.55547125 0.27427575 0.24476311 1 0 0.049848 0 3.671237 0 0 -0.007803 0 3.943375 0 0 -0.001911 0 3.949331 0 0 -0.078754 -0.011597 0 3.939292 0
101
+ C C53 1 0.05547113 0.22572468 0.25523640 1 0 0.04984 0 3.671307 0 0 -0.007749 0 3.943384 0 0 -0.001855 0 3.949338 0 0 -0.078723 -0.011556 0 3.939315 0
102
+ C C54 1 0.44069650 0.56115816 0.76339154 1 0 0.057874 0 3.677429 0 0 -0.002268 0 3.949548 0 0 0.004128 0 3.955536 0 0 -0.078173 -0.00639 0 3.945029 0
103
+ C C55 1 0.94069657 0.93884090 0.73660878 1 0 0.058006 0 3.677298 0 0 -0.002186 0 3.949481 0 0 0.004205 0 3.955477 0 0 -0.078159 -0.006303 0 3.944955 0
104
+ C C56 1 0.55930476 0.43884158 0.23660873 1 0 0.05797 0 3.677313 0 0 -0.002203 0 3.94949 0 0 0.004195 0 3.955473 0 0 -0.078155 -0.006314 0 3.944957 0
105
+ C C57 1 0.05930469 0.06115885 0.26339149 1 0 0.057942 0 3.677424 0 0 -0.002272 0 3.949602 0 0 0.004121 0 3.955591 0 0 -0.078172 -0.00638 0 3.945071 0
106
+ C C58 1 0.56800783 0.31601397 0.70321143 1 0 0.053488 0 3.677508 0 0 -0.004896 0 3.948159 0 0 0.000997 0 3.954404 0 0 -0.080036 -0.008784 0 3.943612 0
107
+ C C59 1 0.06800772 0.18398603 0.79678792 1 0 0.053478 0 3.677544 0 0 -0.004928 0 3.94823 0 0 0.00096 0 3.954478 0 0 -0.080031 -0.008821 0 3.943694 0
108
+ C C60 1 0.43199217 0.68398463 0.29678795 1 0 0.053553 0 3.677396 0 0 -0.004877 0 3.948123 0 0 0.001012 0 3.954369 0 0 -0.079986 -0.008778 0 3.943587 0
109
+ C C61 1 0.93199228 0.81601488 0.20321182 1 0 0.053539 0 3.677429 0 0 -0.004906 0 3.948152 0 0 0.00098 0 3.954394 0 0 -0.080008 -0.008807 0 3.943613 0
110
+ C C62 1 0.68267815 0.22678322 0.62365863 1 0 0.057804 0 3.677085 0 0 -0.001714 0 3.948483 0 0 0.004532 0 3.955238 0 0 -0.0782 -0.005794 0 3.943701 0
111
+ C C63 1 0.18267674 0.27321673 0.87634071 1 0 0.057808 0 3.677229 0 0 -0.001731 0 3.948649 0 0 0.004512 0 3.95541 0 0 -0.078206 -0.005817 0 3.943882 0
112
+ C C64 1 0.31732185 0.77321653 0.37634093 1 0 0.057784 0 3.677077 0 0 -0.00174 0 3.948512 0 0 0.004505 0 3.955269 0 0 -0.078217 -0.005818 0 3.943731 0
113
+ C C65 1 0.81732200 0.72678417 0.12365904 1 0 0.057708 0 3.677216 0 0 -0.001803 0 3.948616 0 0 0.004441 0 3.955376 0 0 -0.07823 -0.005876 0 3.943832 0
114
+ C C66 1 0.69781492 0.11989077 0.45137108 1 0 0.054084 0 3.667152 0 0 -0.002397 0 3.934062 0 0 0.003547 0 3.940601 0 0 -0.081185 -0.006271 0 3.929576 0
115
+ C C67 1 0.19781478 0.38011076 0.04862932 1 0 0.05389 0 3.667262 0 0 -0.002489 0 3.934036 0 0 0.003456 0 3.940575 0 0 -0.081216 -0.006348 0 3.929536 0
116
+ C C68 1 0.30218382 0.88010898 0.54862991 1 0 0.054044 0 3.667115 0 0 -0.002458 0 3.934049 0 0 0.003492 0 3.940573 0 0 -0.081208 -0.006333 0 3.929569 0
117
+ C C69 1 0.80218396 0.61989014 0.95137114 1 0 0.054036 0 3.667093 0 0 -0.00245 0 3.93401 0 0 0.003497 0 3.940548 0 0 -0.08122 -0.006322 0 3.929521 0
118
+ C C70 1 0.38898839 0.88146244 0.64429068 1 0 0.06323 0 3.66346 0 0 0.005356 0 3.932719 0 0 0.011262 0 3.939001 0 0 -0.076125 0.001568 0 3.928061 0
119
+ C C71 1 0.88898729 0.61853665 0.85570966 1 0 0.063285 0 3.663417 0 0 0.005392 0 3.932683 0 0 0.011304 0 3.938951 0 0 -0.076096 0.001602 0 3.928024 0
120
+ C C72 1 0.61101161 0.11853847 0.35570978 1 0 0.06326 0 3.663414 0 0 0.005368 0 3.932693 0 0 0.011281 0 3.93896 0 0 -0.07611 0.001571 0 3.928043 0
121
+ C C73 1 0.11101145 0.38146195 0.14429044 1 0 0.063259 0 3.663425 0 0 0.005348 0 3.932673 0 0 0.01126 0 3.938942 0 0 -0.07613 0.001554 0 3.92802 0
122
+ Br Br74 1 0.83176845 0.72488471 0.46404874 1 0 -0.338892 0 0.983935 0 0 -0.319837 0 1.274922 0 0 -0.329623 0 1.257291 0 0 -0.157347 -0.313051 0 1.288429 0
123
+ Br Br75 1 0.33176835 0.77511713 0.03595212 1 0 -0.338905 0 0.983977 0 0 -0.319848 0 1.274967 0 0 -0.329631 0 1.257336 0 0 -0.15735 -0.313061 0 1.288477 0
124
+ Br Br76 1 0.16823155 0.27511619 0.53595243 1 0 -0.338898 0 0.983961 0 0 -0.319841 0 1.274954 0 0 -0.329627 0 1.257322 0 0 -0.157347 -0.313059 0 1.288469 0
125
+ Br Br77 1 0.66823165 0.22488377 0.96404762 1 0 -0.338898 0 0.983945 0 0 -0.319847 0 1.274942 0 0 -0.329631 0 1.25731 0 0 -0.157351 -0.313061 0 1.288453 0
126
+ Br Br78 1 0.00000013 0.49999921 0.50000002 1 0 -0.069481 0 1.400807 0 0 -0.048355 0 1.755432 0 0 -0.036094 0 1.735579 0 0 0.001951 -0.056291 0 1.770433 0
127
+ Br Br79 1 0.49999987 0.99999868 0.99999941 1 0 -0.069472 0 1.40083 0 0 -0.048342 0 1.755453 0 0 -0.036084 0 1.735601 0 0 0.001962 -0.056285 0 1.770464 0
128
+ O O80 1 0.38116921 0.73020133 0.66052328 1 0 -0.339615 0 2.285719 0 0 -0.268664 0 2.540927 0 0 -0.284621 0 2.542871 0 0 -0.285176 -0.257432 0 2.539245 0
129
+ O O81 1 0.88116932 0.76979660 0.83947687 1 0 -0.339642 0 2.285729 0 0 -0.26867 0 2.540936 0 0 -0.284626 0 2.542878 0 0 -0.285164 -0.257438 0 2.539255 0
130
+ O O82 1 0.61883079 0.26979726 0.33947681 1 0 -0.339671 0 2.285721 0 0 -0.268692 0 2.540943 0 0 -0.284649 0 2.542885 0 0 -0.285173 -0.25746 0 2.539257 0
131
+ O O83 1 0.11883068 0.23020200 0.16052322 1 0 -0.339659 0 2.285709 0 0 -0.268701 0 2.540925 0 0 -0.284658 0 2.542866 0 0 -0.285202 -0.257468 0 2.539243 0
132
+ O O84 1 0.56127994 0.47290139 0.69674128 1 0 -0.335611 0 2.27136 0 0 -0.261928 0 2.521448 0 0 -0.278108 0 2.523594 0 0 -0.275258 -0.25055 0 2.519583 0
133
+ O O85 1 0.06127989 0.02709861 0.80325878 1 0 -0.33564 0 2.271334 0 0 -0.261933 0 2.521438 0 0 -0.27811 0 2.523586 0 0 -0.275268 -0.250555 0 2.519577 0
134
+ O O86 1 0.43872006 0.52709951 0.30325918 1 0 -0.335677 0 2.271318 0 0 -0.261964 0 2.52143 0 0 -0.278143 0 2.523575 0 0 -0.275293 -0.250589 0 2.519567 0
135
+ O O87 1 0.93871886 0.97290114 0.19674149 1 0 -0.335676 0 2.271407 0 0 -0.261918 0 2.521497 0 0 -0.278095 0 2.523643 0 0 -0.275243 -0.250541 0 2.519634 0
136
+ O O88 1 0.60382355 0.21438036 0.53059669 1 0 -0.337227 0 2.298461 0 0 -0.263759 0 2.550306 0 0 -0.280509 0 2.553178 0 0 -0.283777 -0.251524 0 2.547489 0
137
+ O O89 1 0.10382086 0.28562309 0.96940249 1 0 -0.337166 0 2.298482 0 0 -0.263705 0 2.550274 0 0 -0.280458 0 2.553149 0 0 -0.283726 -0.25147 0 2.547451 0
138
+ O O90 1 0.39617519 0.78562055 0.46940306 1 0 -0.337196 0 2.298455 0 0 -0.263707 0 2.55028 0 0 -0.280456 0 2.553154 0 0 -0.283743 -0.251472 0 2.54746 0
139
+ O O91 1 0.89617663 0.71438012 0.03059691 1 0 -0.337181 0 2.298476 0 0 -0.263704 0 2.550302 0 0 -0.280456 0 2.553175 0 0 -0.283744 -0.251469 0 2.547478 0
qmof_database/relaxed_structures/qmof-677882a.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H21C25NO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.16971295
5
+ _cell_length_b 11.09458927
6
+ _cell_length_c 29.52801720
7
+ _cell_angle_alpha 89.99928779
8
+ _cell_angle_beta 90.00041073
9
+ _cell_angle_gamma 89.99940379
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H21C25NO8
12
+ _chemical_formula_sum 'Zn8 H84 C100 N4 O32'
13
+ _cell_volume 3331.61039701
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.65957171 0.68217990 0.99002707 1 1.342098 0 0.680348 0.947796 0 2.310964 0
35
+ Zn Zn1 1 0.84042916 0.31782400 0.49002947 1 1.342038 0 0.680357 0.947879 0 2.310974 0
36
+ Zn Zn2 1 0.34043765 0.18219959 0.50996989 1 1.342054 0 0.680342 0.94783 0 2.310724 0
37
+ Zn Zn3 1 0.15956339 0.81779411 0.00997286 1 1.342128 0 0.680287 0.94775 0 2.310946 0
38
+ Zn Zn4 1 0.96533228 0.56515016 0.99437987 1 1.362291 0 0.684633 0.964627 0 2.295083 0
39
+ Zn Zn5 1 0.53466573 0.43485091 0.49437621 1 1.362198 0 0.684668 0.964782 0 2.294945 0
40
+ Zn Zn6 1 0.03468923 0.06517651 0.50561427 1 1.362094 0 0.684656 0.964748 0 2.295025 0
41
+ Zn Zn7 1 0.46531959 0.93482094 0.00562048 1 1.362133 0 0.684659 0.964706 0 2.294951 0
42
+ H H8 1 0.75232554 0.99733266 0.02196076 1 0.079308 0 0.10922 0.074359 0 0.962296 0
43
+ H H9 1 0.74767743 0.00266399 0.52196282 1 0.079275 0 0.109218 0.074421 0 0.96236 0
44
+ H H10 1 0.24764727 0.49735688 0.47803698 1 0.07891 0 0.109223 0.074444 0 0.962121 0
45
+ H H11 1 0.25234085 0.50263416 0.97805430 1 0.078879 0 0.109236 0.074427 0 0.962366 0
46
+ H H12 1 0.87919444 0.14253038 0.98020033 1 0.060124 0 0.099091 0.095061 0 1.031886 0
47
+ H H13 1 0.62081409 0.85747295 0.48020335 1 0.060479 0 0.099075 0.095019 0 1.0319 0
48
+ H H14 1 0.12080161 0.64256002 0.51980427 1 0.059996 0 0.099126 0.095036 0 1.031948 0
49
+ H H15 1 0.37916522 0.35741984 0.01981640 1 0.059873 0 0.099159 0.095176 0 1.032149 0
50
+ H H16 1 0.91612136 0.25062191 0.90798565 1 0.061009 0 0.099931 0.099615 0 1.010891 0
51
+ H H17 1 0.58389355 0.74938107 0.40799045 1 0.061268 0 0.099896 0.099593 0 1.010961 0
52
+ H H18 1 0.08388527 0.75063242 0.59202081 1 0.061133 0 0.099889 0.099616 0 1.010828 0
53
+ H H19 1 0.41608798 0.24934058 0.09203320 1 0.061102 0 0.099823 0.099589 0 1.010783 0
54
+ H H20 1 0.83059656 0.16390645 0.83550476 1 0.043844 0 0.096077 0.090487 0 1.009922 0
55
+ H H21 1 0.66938636 0.83611692 0.33550665 1 0.043917 0 0.096136 0.090451 0 1.009818 0
56
+ H H22 1 0.16937958 0.66388043 0.66450042 1 0.044088 0 0.096091 0.090463 0 1.009878 0
57
+ H H23 1 0.33064138 0.33610823 0.16451659 1 0.044798 0 0.096086 0.090451 0 1.009792 0
58
+ H H24 1 0.71170370 0.96709852 0.83669209 1 0.064195 0 0.096504 0.09101 0 1.001124 0
59
+ H H25 1 0.78827825 0.03292211 0.33669333 1 0.064418 0 0.096459 0.090905 0 1.001162 0
60
+ H H26 1 0.28824343 0.46705421 0.66330894 1 0.06445 0 0.096488 0.090883 0 1.001285 0
61
+ H H27 1 0.21181291 0.53295341 0.16332592 1 0.063878 0 0.096621 0.09094 0 1.001408 0
62
+ H H28 1 0.67400882 0.86064742 0.90975511 1 0.088019 0 0.100533 0.106333 0 1.024595 0
63
+ H H29 1 0.82599235 0.13936452 0.40975662 1 0.08804 0 0.100558 0.106367 0 1.024669 0
64
+ H H30 1 0.32594346 0.36062857 0.59024338 1 0.088216 0 0.100555 0.106332 0 1.024784 0
65
+ H H31 1 0.17410055 0.63938144 0.09025976 1 0.087609 0 0.100554 0.106195 0 1.024859 0
66
+ H H32 1 0.96348389 0.50810940 0.13217920 1 0.116671 0 0.099042 0.099579 0 1.039796 0
67
+ H H33 1 0.53649383 0.49191520 0.63218045 1 0.116536 0 0.098952 0.099362 0 1.039846 0
68
+ H H34 1 0.03652692 0.00808425 0.36781883 1 0.116837 0 0.099097 0.099632 0 1.039866 0
69
+ H H35 1 0.46349432 0.99191309 0.86782114 1 0.116509 0 0.098998 0.099452 0 1.039855 0
70
+ H H36 1 0.94265445 0.47613130 0.21504835 1 0.079345 0 0.098506 0.096209 0 1.014267 0
71
+ H H37 1 0.55732498 0.52389331 0.71504950 1 0.079129 0 0.098484 0.096223 0 1.014023 0
72
+ H H38 1 0.05734515 0.97608980 0.28494917 1 0.079415 0 0.098478 0.096276 0 1.014068 0
73
+ H H39 1 0.44266749 0.02389133 0.78495330 1 0.079216 0 0.098533 0.096276 0 1.014059 0
74
+ H H40 1 0.52381329 0.53330006 0.20498267 1 0.058101 0 0.099808 0.097522 0 1.013871 0
75
+ H H41 1 0.97616200 0.46667890 0.70498310 1 0.05802 0 0.099865 0.097549 0 1.014012 0
76
+ H H42 1 0.47618347 0.03329924 0.29500847 1 0.058089 0 0.099894 0.097623 0 1.013802 0
77
+ H H43 1 0.02383725 0.96662838 0.79501320 1 0.058318 0 0.099851 0.097531 0 1.014056 0
78
+ H H44 1 0.54786403 0.57272231 0.12273259 1 0.106406 0 0.105893 0.113476 0 1.007014 0
79
+ H H45 1 0.95209875 0.42726024 0.62273721 1 0.106567 0 0.105922 0.113616 0 1.007097 0
80
+ H H46 1 0.45214212 0.07271813 0.37725667 1 0.106681 0 0.105922 0.113547 0 1.007057 0
81
+ H H47 1 0.04788719 0.92723024 0.87726063 1 0.106274 0 0.105925 0.113619 0 1.007097 0
82
+ H H48 1 0.87989189 0.35240916 0.26827225 1 0.046559 0 0.100785 0.099713 0 1.009936 0
83
+ H H49 1 0.62010242 0.64759568 0.76827331 1 0.04664 0 0.100833 0.099886 0 1.010003 0
84
+ H H50 1 0.12012485 0.85237691 0.23173161 1 0.046332 0 0.100826 0.099915 0 1.009914 0
85
+ H H51 1 0.37991422 0.14757350 0.73172822 1 0.046906 0 0.100765 0.099753 0 1.009884 0
86
+ H H52 1 0.86745500 0.32435004 0.35157352 1 0.071757 0 0.106428 0.111888 0 0.997168 0
87
+ H H53 1 0.63254202 0.67566200 0.85157279 1 0.073043 0 0.106445 0.111853 0 0.997145 0
88
+ H H54 1 0.13254436 0.82433301 0.14842843 1 0.072999 0 0.10645 0.111848 0 0.997183 0
89
+ H H55 1 0.36748217 0.17565077 0.64842726 1 0.071947 0 0.106368 0.111805 0 0.997086 0
90
+ H H56 1 0.53650140 0.56345906 0.35791771 1 0.109317 0 0.106782 0.111347 0 0.995836 0
91
+ H H57 1 0.96348985 0.43654376 0.85792468 1 0.109387 0 0.106724 0.111289 0 0.995818 0
92
+ H H58 1 0.46348322 0.06345613 0.14207634 1 0.109436 0 0.106744 0.111378 0 0.995929 0
93
+ H H59 1 0.03651466 0.93656030 0.64206905 1 0.10955 0 0.106766 0.111354 0 0.995892 0
94
+ H H60 1 0.55496594 0.60176548 0.27512915 1 0.062238 0 0.101923 0.101918 0 1.005468 0
95
+ H H61 1 0.94502065 0.39823553 0.77513389 1 0.062391 0 0.101905 0.101868 0 1.005426 0
96
+ H H62 1 0.44501726 0.10177535 0.22486776 1 0.062238 0 0.101935 0.102009 0 1.005327 0
97
+ H H63 1 0.05496070 0.89823567 0.72486138 1 0.062198 0 0.101865 0.101848 0 1.005315 0
98
+ H H64 1 0.97035245 0.35340181 0.05914453 1 0.129006 0 0.122699 0.053866 0 1.023889 0
99
+ H H65 1 0.52965031 0.64660444 0.55914978 1 0.129092 0 0.12264 0.05384 0 1.02388 0
100
+ H H66 1 0.02966625 0.85342669 0.44084814 1 0.123764 0 0.122644 0.053724 0 1.0237 0
101
+ H H67 1 0.47035061 0.14656647 0.94084465 1 0.123857 0 0.122622 0.053603 0 1.023873 0
102
+ H H68 1 0.03262965 0.05566368 0.06992062 1 0.084695 0 0.107022 0.139035 0 1.010737 0
103
+ H H69 1 0.46737755 0.94433799 0.56992147 1 0.084937 0 0.107026 0.139077 0 1.010785 0
104
+ H H70 1 0.96738849 0.55569348 0.43007245 1 0.084437 0 0.10698 0.139057 0 1.010619 0
105
+ H H71 1 0.53260327 0.44431509 0.93007323 1 0.084127 0 0.106981 0.139074 0 1.010556 0
106
+ H H72 1 0.99824049 0.19438297 0.09897695 1 0.029941 0 0.109541 0.120732 0 0.986667 0
107
+ H H73 1 0.50176801 0.80562018 0.59897798 1 0.029928 0 0.109568 0.120819 0 0.986635 0
108
+ H H74 1 0.00178198 0.69441934 0.40101716 1 0.029242 0 0.109478 0.120679 0 0.986814 0
109
+ H H75 1 0.49821045 0.30559495 0.90101569 1 0.029247 0 0.1095 0.120721 0 0.986907 0
110
+ H H76 1 0.16341973 0.14188216 0.09432283 1 0.057767 0 0.100298 0.113605 0 1.017402 0
111
+ H H77 1 0.33658994 0.85812772 0.59432783 1 0.057843 0 0.100381 0.113714 0 1.017299 0
112
+ H H78 1 0.83659743 0.64191852 0.40567051 1 0.057946 0 0.100243 0.113586 0 1.017336 0
113
+ H H79 1 0.66339481 0.35809806 0.90566830 1 0.058102 0 0.10035 0.113718 0 1.017321 0
114
+ H H80 1 0.25493584 0.12637726 0.01513242 1 0.072622 0 0.103751 0.115651 0 1.023626 0
115
+ H H81 1 0.24506334 0.87363070 0.51513374 1 0.072495 0 0.103753 0.115668 0 1.023608 0
116
+ H H82 1 0.74508740 0.62640109 0.48486098 1 0.07288 0 0.103745 0.115686 0 1.023682 0
117
+ H H83 1 0.75490058 0.37361110 0.98486435 1 0.073095 0 0.103766 0.115694 0 1.023667 0
118
+ H H84 1 0.18932091 0.23185297 0.97493206 1 0.08805 0 0.109472 0.128448 0 0.993522 0
119
+ H H85 1 0.31067305 0.76815620 0.47493632 1 0.087856 0 0.109484 0.12847 0 0.993568 0
120
+ H H86 1 0.81070067 0.73186865 0.52506331 1 0.087942 0 0.109445 0.128491 0 0.993565 0
121
+ H H87 1 0.68927778 0.26813782 0.02506421 1 0.08766 0 0.109476 0.128484 0 0.993639 0
122
+ H H88 1 0.11315053 0.08764057 0.98241740 1 0.120347 0 0.104815 0.125696 0 1.027187 0
123
+ H H89 1 0.38684457 0.91235844 0.48241947 1 0.120358 0 0.10479 0.125618 0 1.027365 0
124
+ H H90 1 0.88686777 0.58765667 0.51757527 1 0.117945 0 0.104778 0.125722 0 1.027152 0
125
+ H H91 1 0.61310659 0.41234463 0.01757428 1 0.117461 0 0.104766 0.125768 0 1.027142 0
126
+ C C92 1 0.87571117 0.85014803 0.00246859 1 1.588354 0 0.224036 0.598368 0 4.09791 0
127
+ C C93 1 0.62429631 0.14986098 0.50247439 1 1.588915 0 0.22401 0.598253 0 4.097768 0
128
+ C C94 1 0.12427806 0.35015387 0.49753087 1 1.588067 0 0.224182 0.598467 0 4.097719 0
129
+ C C95 1 0.37571538 0.64983744 0.99753899 1 1.588471 0 0.224275 0.599025 0 4.097532 0
130
+ C C96 1 0.75332915 0.92936293 0.99469539 1 0.51492 0 -0.007014 0.057937 0 3.969974 0
131
+ C C97 1 0.74667083 0.07063812 0.49469838 1 0.514486 0 -0.007042 0.057668 0 3.970155 0
132
+ C C98 1 0.24664988 0.42937916 0.50529939 1 0.514507 0 -0.00712 0.057814 0 3.969786 0
133
+ C C99 1 0.25334910 0.57061469 0.00531392 1 0.515593 0 -0.007131 0.057406 0 3.970619 0
134
+ C C100 1 0.77414797 0.99482971 0.94971358 1 0.032032 0 -0.016784 0.059972 0 3.941238 0
135
+ C C101 1 0.72585403 0.00517912 0.44971615 1 0.031742 0 -0.016755 0.060108 0 3.941028 0
136
+ C C102 1 0.22584801 0.49483656 0.55028259 1 0.031856 0 -0.016754 0.060099 0 3.941156 0
137
+ C C103 1 0.27416567 0.50516033 0.05029409 1 0.030827 0 -0.016825 0.060154 0 3.941 0
138
+ C C104 1 0.84268887 0.10420157 0.94860936 1 -0.035906 0 -0.092996 -0.126002 0 3.97871 0
139
+ C C105 1 0.65731999 0.89580189 0.44861398 1 -0.036543 0 -0.092926 -0.125905 0 3.978284 0
140
+ C C106 1 0.15731449 0.60421632 0.55139068 1 -0.036081 0 -0.093147 -0.126127 0 3.978543 0
141
+ C C107 1 0.34267266 0.39576702 0.05140389 1 -0.035673 0 -0.092938 -0.126018 0 3.978972 0
142
+ C C108 1 0.86342419 0.16493895 0.90785270 1 -0.052839 0 -0.094923 -0.083758 0 4.021179 0
143
+ C C109 1 0.63657399 0.83506584 0.40785620 1 -0.05294 0 -0.094917 -0.083824 0 4.02114 0
144
+ C C110 1 0.13657751 0.66494715 0.59215045 1 -0.053194 0 -0.094893 -0.083852 0 4.020915 0
145
+ C C111 1 0.36340852 0.33503305 0.09216297 1 -0.052681 0 -0.09492 -0.084121 0 4.021218 0
146
+ C C112 1 0.81553184 0.11623952 0.86741421 1 -0.024089 0 -0.100241 -0.100954 0 4.049131 0
147
+ C C113 1 0.68446747 0.88377109 0.36741760 1 -0.035095 0 -0.100294 -0.100822 0 4.049064 0
148
+ C C114 1 0.18445074 0.61622612 0.63258984 1 -0.03499 0 -0.100178 -0.100797 0 4.049113 0
149
+ C C115 1 0.31556366 0.38376628 0.13260473 1 -0.035847 0 -0.100307 -0.100745 0 4.048688 0
150
+ C C116 1 0.74813332 0.00641783 0.86819771 1 -0.128552 0 -0.097931 -0.091875 0 4.046817 0
151
+ C C117 1 0.75185716 0.99359907 0.36819973 1 -0.117437 0 -0.097877 -0.091791 0 4.046952 0
152
+ C C118 1 0.25184657 0.50640111 0.63180178 1 -0.117889 0 -0.097808 -0.09158 0 4.047056 0
153
+ C C119 1 0.24818453 0.49360665 0.13181768 1 -0.117828 0 -0.098095 -0.09191 0 4.046692 0
154
+ C C120 1 0.72732252 0.94589864 0.90911118 1 -0.104459 0 -0.094133 -0.123346 0 3.960098 0
155
+ C C121 1 0.77267667 0.05411151 0.40911296 1 -0.104397 0 -0.094226 -0.123498 0 3.960416 0
156
+ C C122 1 0.27264256 0.44588839 0.59088657 1 -0.104116 0 -0.09427 -0.123575 0 3.960718 0
157
+ C C123 1 0.22737885 0.55411619 0.09089942 1 -0.102974 0 -0.094075 -0.123177 0 3.95998 0
158
+ C C124 1 0.77090229 0.56543382 0.07278574 1 1.582741 0 0.221718 0.6034 0 4.171288 0
159
+ C C125 1 0.72907616 0.43456387 0.57278774 1 1.582729 0 0.221876 0.603791 0 4.170895 0
160
+ C C126 1 0.22909508 0.06545448 0.42720931 1 1.582803 0 0.221639 0.60323 0 4.171909 0
161
+ C C127 1 0.27091952 0.93455085 0.92721379 1 1.582788 0 0.221839 0.603628 0 4.171041 0
162
+ C C128 1 0.75699006 0.54274364 0.12240035 1 -0.019657 0 -0.022512 -0.04421 0 3.976943 0
163
+ C C129 1 0.74298746 0.45724703 0.62240059 1 -0.01952 0 -0.02254 -0.044426 0 3.977149 0
164
+ C C130 1 0.24301741 0.04276398 0.37759481 1 -0.018642 0 -0.022418 -0.043684 0 3.976366 0
165
+ C C131 1 0.25700698 0.95723756 0.87759677 1 -0.018476 0 -0.022522 -0.044265 0 3.976784 0
166
+ C C132 1 0.86762095 0.51369519 0.14855369 1 -0.138648 0 -0.089983 -0.094201 0 3.998378 0
167
+ C C133 1 0.63236498 0.48630183 0.64855452 1 -0.138719 0 -0.08982 -0.093842 0 3.998554 0
168
+ C C134 1 0.13238980 0.01369761 0.35144432 1 -0.139001 0 -0.090164 -0.094559 0 3.998549 0
169
+ C C135 1 0.36763307 0.98629847 0.85144371 1 -0.13901 0 -0.089925 -0.094053 0 3.998527 0
170
+ C C136 1 0.85510299 0.49472309 0.19487515 1 -0.072864 0 -0.095697 -0.139314 0 3.995666 0
171
+ C C137 1 0.64488389 0.50527693 0.69487559 1 -0.072867 0 -0.095654 -0.139337 0 3.995638 0
172
+ C C138 1 0.14489738 0.99471705 0.30512194 1 -0.073072 0 -0.095564 -0.139353 0 3.995495 0
173
+ C C139 1 0.35511175 0.00527423 0.80512289 1 -0.073148 0 -0.09564 -0.139288 0 3.995785 0
174
+ C C140 1 0.73154610 0.50187186 0.21630480 1 0.059104 0 -0.006375 0.068535 0 4.00271 0
175
+ C C141 1 0.76843828 0.49812026 0.71630795 1 0.059519 0 -0.006502 0.068397 0 4.002702 0
176
+ C C142 1 0.26845200 0.00188240 0.28369293 1 0.059348 0 -0.006413 0.06865 0 4.002503 0
177
+ C C143 1 0.23155963 0.99808525 0.78369261 1 0.059995 0 -0.006492 0.068302 0 4.002826 0
178
+ C C144 1 0.62116792 0.52997120 0.18953442 1 -0.075762 0 -0.090689 -0.134393 0 3.980807 0
179
+ C C145 1 0.87881296 0.47000195 0.68953663 1 -0.075829 0 -0.090709 -0.134327 0 3.980499 0
180
+ C C146 1 0.37883675 0.02998432 0.31045978 1 -0.076222 0 -0.090672 -0.13452 0 3.980881 0
181
+ C C147 1 0.12118036 0.96997614 0.81046270 1 -0.076509 0 -0.090745 -0.134318 0 3.980826 0
182
+ C C148 1 0.63360228 0.55105515 0.14330304 1 -0.028501 0 -0.080475 -0.076938 0 3.968273 0
183
+ C C149 1 0.86637075 0.44892222 0.64330430 1 -0.028766 0 -0.080475 -0.077085 0 3.968299 0
184
+ C C150 1 0.36640313 0.05107409 0.35668869 1 -0.029287 0 -0.080615 -0.077192 0 3.968293 0
185
+ C C151 1 0.13362083 0.94889478 0.85669276 1 -0.028618 0 -0.080521 -0.077118 0 3.968348 0
186
+ C C152 1 0.71926025 0.48037144 0.26547102 1 -0.042127 0 -0.004836 0.073845 0 4.000926 0
187
+ C C153 1 0.78072417 0.51963529 0.76547240 1 -0.041882 0 -0.00475 0.07411 0 4.000896 0
188
+ C C154 1 0.28074521 0.98035830 0.23452681 1 -0.041725 0 -0.004767 0.074119 0 4.00043 0
189
+ C C155 1 0.21927032 0.01963168 0.73452838 1 -0.041891 0 -0.004721 0.074112 0 4.000474 0
190
+ C C156 1 0.80622110 0.40142948 0.28780265 1 -0.0227 0 -0.093617 -0.139707 0 3.994986 0
191
+ C C157 1 0.69376771 0.59857562 0.78780209 1 -0.022952 0 -0.093671 -0.140046 0 3.995196 0
192
+ C C158 1 0.19377640 0.90141970 0.21219894 1 -0.02258 0 -0.093631 -0.140091 0 3.994932 0
193
+ C C159 1 0.30624850 0.09855569 0.71219460 1 -0.023021 0 -0.093635 -0.139775 0 3.994445 0
194
+ C C160 1 0.79852432 0.38378412 0.33428599 1 0.00169 0 -0.083518 -0.08315 0 3.983989 0
195
+ C C161 1 0.70146939 0.61623749 0.83428401 1 0.000306 0 -0.083554 -0.083104 0 3.984044 0
196
+ C C162 1 0.20147043 0.88376407 0.16571501 1 0.000494 0 -0.083572 -0.083003 0 3.98386 0
197
+ C C163 1 0.29854564 0.11622545 0.66571124 1 0.000923 0 -0.083451 -0.083033 0 3.983673 0
198
+ C C164 1 0.70152151 0.44232351 0.35988244 1 -0.032988 0 -0.020696 -0.043899 0 3.981433 0
199
+ C C165 1 0.79845798 0.55768284 0.85988369 1 -0.032534 0 -0.020752 -0.04379 0 3.981392 0
200
+ C C166 1 0.29845782 0.94231058 0.14011219 1 -0.033277 0 -0.020791 -0.044075 0 3.981733 0
201
+ C C167 1 0.20154002 0.05770141 0.64011082 1 -0.032051 0 -0.020775 -0.044041 0 3.981756 0
202
+ C C168 1 0.61219188 0.51868855 0.33792300 1 -0.034582 0 -0.082656 -0.086951 0 3.986573 0
203
+ C C169 1 0.88780190 0.48132753 0.83792449 1 -0.035172 0 -0.082544 -0.087049 0 3.986449 0
204
+ C C170 1 0.38779423 0.01867668 0.16207024 1 -0.034601 0 -0.082529 -0.087011 0 3.986512 0
205
+ C C171 1 0.11220603 0.98132918 0.66206835 1 -0.03502 0 -0.082517 -0.08703 0 3.986319 0
206
+ C C172 1 0.62200376 0.53850252 0.29148131 1 -0.108186 0 -0.092656 -0.138865 0 3.984507 0
207
+ C C173 1 0.87797727 0.46149795 0.79148423 1 -0.108173 0 -0.092682 -0.138788 0 3.984648 0
208
+ C C174 1 0.37797721 0.03851447 0.20851082 1 -0.108129 0 -0.092775 -0.139131 0 3.984418 0
209
+ C C175 1 0.12202106 0.96149528 0.70851108 1 -0.108063 0 -0.092676 -0.138845 0 3.984211 0
210
+ C C176 1 0.69759282 0.42468709 0.41005889 1 1.577044 0 0.220461 0.593503 0 4.189143 0
211
+ C C177 1 0.80240541 0.57533655 0.91006108 1 1.577208 0 0.220477 0.593537 0 4.188957 0
212
+ C C178 1 0.30239458 0.92466674 0.08993955 1 1.576971 0 0.220696 0.594199 0 4.188363 0
213
+ C C179 1 0.19761205 0.07533787 0.58993741 1 1.576672 0 0.220695 0.594067 0 4.188703 0
214
+ C C180 1 0.02589597 0.32102074 0.02954443 1 1.352857 0 0.171641 0.284971 0 4.104786 0
215
+ C C181 1 0.47411334 0.67898855 0.52954385 1 1.353314 0 0.17164 0.285011 0 4.105308 0
216
+ C C182 1 0.97413391 0.82104646 0.47045246 1 1.358938 0 0.171567 0.285515 0 4.104951 0
217
+ C C183 1 0.52586852 0.17895178 0.97045313 1 1.358863 0 0.171633 0.28561 0 4.105399 0
218
+ C C184 1 0.06805301 0.14715033 0.07695241 1 0.30643 0 -0.132412 -0.281256 0 3.894459 0
219
+ C C185 1 0.43195040 0.85285561 0.57695598 1 0.306014 0 -0.132593 -0.281585 0 3.894589 0
220
+ C C186 1 0.93196507 0.64718250 0.42304191 1 0.307171 0 -0.132369 -0.281246 0 3.894654 0
221
+ C C187 1 0.56802851 0.35282449 0.92304119 1 0.307261 0 -0.132577 -0.281601 0 3.894978 0
222
+ C C188 1 0.16478400 0.16160042 0.99956237 1 0.198792 0 -0.136935 -0.278604 0 3.873124 0
223
+ C C189 1 0.33521342 0.83840344 0.49956499 1 0.198829 0 -0.137029 -0.278614 0 3.873336 0
224
+ C C190 1 0.83523936 0.66162117 0.50043165 1 0.201498 0 -0.136982 -0.2787 0 3.873282 0
225
+ C C191 1 0.66474546 0.33838069 0.00043351 1 0.20185 0 -0.137045 -0.278865 0 3.873458 0
226
+ N N192 1 0.08225122 0.21370141 0.03475269 1 -1.211921 0 -0.27924 0.039218 0 3.737373 0
227
+ N N193 1 0.41774640 0.78630681 0.53475688 1 -1.212036 0 -0.279078 0.039241 0 3.737285 0
228
+ N N194 1 0.91776905 0.71372693 0.46524200 1 -1.212714 0 -0.279007 0.038995 0 3.737426 0
229
+ N N195 1 0.58222540 0.28628139 0.96523993 1 -1.212331 0 -0.278971 0.039186 0 3.737385 0
230
+ O O196 1 0.86382596 0.73824404 0.99366272 1 -1.201502 0 -0.306524 -0.56939 0 2.477 0
231
+ O O197 1 0.63618874 0.26176065 0.49366386 1 -1.201598 0 -0.306476 -0.569254 0 2.476876 0
232
+ O O198 1 0.13618866 0.23825588 0.50632890 1 -1.20183 0 -0.306525 -0.569342 0 2.477283 0
233
+ O O199 1 0.36381034 0.76173434 0.00633704 1 -1.201724 0 -0.306583 -0.569611 0 2.477149 0
234
+ O O200 1 0.97979262 0.90110729 0.01573329 1 -1.17622 0 -0.302462 -0.526226 0 2.341733 0
235
+ O O201 1 0.52021022 0.09890308 0.51574381 1 -1.176596 0 -0.302476 -0.526191 0 2.34158 0
236
+ O O202 1 0.02018817 0.40112087 0.48426119 1 -1.175237 0 -0.302568 -0.526334 0 2.341419 0
237
+ O O203 1 0.47980009 0.59887989 0.98426202 1 -1.176105 0 -0.302524 -0.526434 0 2.3413 0
238
+ O O204 1 0.63757899 0.85944380 0.99571580 1 -1.152267 0 -0.39418 -0.611173 0 2.495179 0
239
+ O O205 1 0.86242789 0.14055361 0.49571943 1 -1.15192 0 -0.39424 -0.611188 0 2.495003 0
240
+ O O206 1 0.36241656 0.35947879 0.50427525 1 -1.151647 0 -0.394165 -0.611248 0 2.495143 0
241
+ O O207 1 0.13758535 0.64052141 0.00429051 1 -1.152031 0 -0.394175 -0.610983 0 2.495319 0
242
+ O O208 1 0.67288234 0.61161659 0.05248987 1 -1.177728 0 -0.311467 -0.548929 0 2.361315 0
243
+ O O209 1 0.82710946 0.38841872 0.55248861 1 -1.177488 0 -0.311606 -0.549268 0 2.361218 0
244
+ O O210 1 0.32712140 0.11162123 0.44750327 1 -1.177596 0 -0.311385 -0.548915 0 2.361409 0
245
+ O O211 1 0.17290346 0.88838433 0.94751449 1 -1.177731 0 -0.311428 -0.549046 0 2.361497 0
246
+ O O212 1 0.88000664 0.53504130 0.05466452 1 -1.185765 0 -0.317351 -0.5752 0 2.409151 0
247
+ O O213 1 0.61997734 0.46494977 0.55466610 1 -1.186013 0 -0.317404 -0.575305 0 2.409175 0
248
+ O O214 1 0.11998617 0.03506421 0.44532831 1 -1.186083 0 -0.317307 -0.575184 0 2.409485 0
249
+ O O215 1 0.38001406 0.96495584 0.94533698 1 -1.186029 0 -0.317459 -0.575297 0 2.409172 0
250
+ O O216 1 0.79857548 0.37531090 0.42747581 1 -1.176235 0 -0.313079 -0.559078 0 2.399922 0
251
+ O O217 1 0.70140836 0.62469054 0.92747582 1 -1.176626 0 -0.313051 -0.559104 0 2.399962 0
252
+ O O218 1 0.20141150 0.87527947 0.07252963 1 -1.176435 0 -0.313144 -0.559405 0 2.399423 0
253
+ O O219 1 0.29858691 0.12472661 0.57252209 1 -1.176721 0 -0.31321 -0.559353 0 2.399679 0
254
+ O O220 1 0.59648475 0.46336825 0.43117319 1 -1.172551 0 -0.3164 -0.556294 0 2.348265 0
255
+ O O221 1 0.90351391 0.53663849 0.93117548 1 -1.172438 0 -0.31645 -0.556312 0 2.347996 0
256
+ O O222 1 0.40350320 0.96336114 0.06882912 1 -1.1725 0 -0.316498 -0.556472 0 2.347773 0
257
+ O O223 1 0.09649513 0.03665317 0.56882692 1 -1.172328 0 -0.316452 -0.556443 0 2.347926 0
258
+ O O224 1 0.03304740 0.38335158 0.99394701 1 -1.171617 0 -0.303144 -0.463953 0 2.364169 0
259
+ O O225 1 0.46697350 0.61666779 0.49394796 1 -1.171606 0 -0.303095 -0.463933 0 2.364771 0
260
+ O O226 1 0.96699999 0.88336188 0.50604833 1 -1.171954 0 -0.303053 -0.464204 0 2.364828 0
261
+ O O227 1 0.53299773 0.11664521 0.00604583 1 -1.172046 0 -0.303084 -0.46412 0 2.365304 0
qmof_database/relaxed_structures/qmof-6919937.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH12C16(N5O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.70508025
5
+ _cell_length_b 9.75010919
6
+ _cell_length_c 11.93022589
7
+ _cell_angle_alpha 112.52022243
8
+ _cell_angle_beta 111.55839152
9
+ _cell_angle_gamma 89.52500238
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH12C16(N5O2)2
12
+ _chemical_formula_sum 'Ni2 H24 C32 N20 O8'
13
+ _cell_volume 859.53356516
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Ni Ni0 1 0.54845175 0.24946768 0.99966085 1 0.631164 0.77134 0.017908 2.356066 0.009
33
+ Ni Ni1 1 0.45155942 0.75054242 0.00034544 1 0.631096 0.771153 -0.018052 2.356145 -0.009
34
+ H H2 1 0.29049082 0.26827801 0.16257824 1 0.125278 0.134432 -0.00109 1.023011 -0.001
35
+ H H3 1 0.12871854 0.22932392 0.83690116 1 0.124591 0.133545 0.001001 1.026526 0.001
36
+ H H4 1 0.70951395 0.73171634 0.83742073 1 0.125242 0.134379 0.00109 1.022951 0.001
37
+ H H5 1 0.87125553 0.77069384 0.16308680 1 0.124611 0.133519 -0.001002 1.026581 -0.001
38
+ H H6 1 0.09275683 0.15440291 0.04907624 1 0.130222 0.138551 6.2e-05 0.990024 0.0
39
+ H H7 1 0.04478072 0.34505265 0.95075050 1 0.12974 0.138058 -3.3e-05 0.989785 0.0
40
+ H H8 1 0.90726682 0.84556450 0.95092033 1 0.130162 0.138514 -6.2e-05 0.989999 0.0
41
+ H H9 1 0.95516309 0.65492479 0.04922561 1 0.12972 0.137993 3.3e-05 0.990037 0.0
42
+ H H10 1 0.55567933 0.25798329 0.58051594 1 0.108534 0.117186 -0.000122 1.021131 0.0
43
+ H H11 1 0.97683504 0.24098722 0.41990493 1 0.108092 0.116554 -7.6e-05 1.02389 0.0
44
+ H H12 1 0.44436165 0.74202019 0.41950204 1 0.108559 0.117321 0.000123 1.020981 0.0
45
+ H H13 1 0.02314736 0.75899921 0.58008323 1 0.108062 0.116559 7.7e-05 1.023834 0.0
46
+ H H14 1 0.65978567 0.31334445 0.82041095 1 0.119002 0.08722 -0.000299 1.058733 0.0
47
+ H H15 1 0.84229469 0.18603208 0.18018381 1 0.118758 0.085976 -0.000195 1.06012 0.0
48
+ H H16 1 0.34025505 0.68665008 0.17960676 1 0.118992 0.087232 0.000302 1.058753 0.0
49
+ H H17 1 0.15770108 0.81396097 0.81980150 1 0.118743 0.085959 0.000196 1.060268 0.0
50
+ H H18 1 0.25429444 0.03950217 0.76370825 1 0.119028 0.095433 -0.000193 1.052291 0.0
51
+ H H19 1 0.48896338 0.46060625 0.23534825 1 0.118743 0.09425 -0.000266 1.052703 0.0
52
+ H H20 1 0.74572028 0.96052827 0.23631188 1 0.118991 0.095383 0.000195 1.052258 0.0
53
+ H H21 1 0.51101550 0.53938221 0.76462619 1 0.118699 0.094183 0.000268 1.052922 0.0
54
+ H H22 1 0.13275877 0.96989414 0.52021175 1 0.107966 0.114648 -8.4e-05 1.034638 0.0
55
+ H H23 1 0.61054005 0.53083310 0.47895065 1 0.108511 0.115471 -9.4e-05 1.035065 0.0
56
+ H H24 1 0.86725019 0.03013858 0.47981007 1 0.107965 0.114595 8.5e-05 1.035093 0.0
57
+ H H25 1 0.38943507 0.46915440 0.52103257 1 0.108548 0.115531 9.5e-05 1.035174 0.0
58
+ C C26 1 0.30020546 0.03870292 0.03586071 1 0.216577 0.616194 -0.010839 4.170537 -0.007
59
+ C C27 1 0.26374363 0.45888763 0.96299262 1 0.216831 0.617298 0.011579 4.169441 0.008
60
+ C C28 1 0.69983868 0.96128264 0.96415600 1 0.216457 0.615938 0.010825 4.170783 0.007
61
+ C C29 1 0.73620538 0.54113386 0.03701169 1 0.216565 0.616889 -0.011584 4.169654 -0.008
62
+ C C30 1 0.21925725 0.15558692 0.11684180 1 -0.047638 -0.278737 -0.007563 3.839823 -0.006
63
+ C C31 1 0.10293425 0.34256784 0.88258510 1 -0.047652 -0.279303 0.006347 3.840375 0.005
64
+ C C32 1 0.78077250 0.84440184 0.88316204 1 -0.047524 -0.278504 0.007564 3.839658 0.006
65
+ C C33 1 0.89702176 0.65743770 0.11740278 1 -0.047615 -0.279204 -0.006352 3.840406 -0.005
66
+ C C34 1 0.25605980 0.09201180 0.39318033 1 0.217422 0.214866 8.6e-05 4.066707 0.0
67
+ C C35 1 0.86204787 0.40737222 0.60649794 1 0.217632 0.215438 -0.000154 4.064837 0.0
68
+ C C36 1 0.74397119 0.90799838 0.60683540 1 0.217597 0.215082 -8.6e-05 4.066443 0.0
69
+ C C37 1 0.13792170 0.59261186 0.39348026 1 0.21773 0.215715 0.000154 4.064783 0.0
70
+ C C38 1 0.33145573 0.11349010 0.53094843 1 0.012996 0.069756 0.000234 4.013669 0.0
71
+ C C39 1 0.80019509 0.38622058 0.46881918 1 0.012982 0.070698 0.000407 4.012937 0.0
72
+ C C40 1 0.66857380 0.88652576 0.46907199 1 0.012976 0.069868 -0.000237 4.013476 0.0
73
+ C C41 1 0.19978022 0.61376803 0.53116359 1 0.012982 0.070675 -0.000409 4.012865 0.0
74
+ C C42 1 0.48457178 0.20730116 0.61699949 1 -0.082411 -0.161626 -0.000277 3.932703 0.0
75
+ C C43 1 0.86859985 0.29208427 0.38312247 1 -0.082773 -0.162173 -0.001112 3.933262 -0.001
76
+ C C44 1 0.51545674 0.79270129 0.38302077 1 -0.082448 -0.161841 0.000283 3.93275 0.0
77
+ C C45 1 0.13138265 0.70790319 0.61686016 1 -0.082854 -0.162284 0.001118 3.933315 0.001
78
+ C C46 1 0.54266465 0.23969680 0.75067391 1 0.048653 0.099733 0.000253 3.908095 0.0
79
+ C C47 1 0.79361512 0.25991520 0.24945963 1 0.04816 0.100122 -0.000454 3.909344 0.0
80
+ C C48 1 0.45736603 0.76031123 0.24934610 1 0.048688 0.099759 -0.000252 3.908082 0.0
81
+ C C49 1 0.20636996 0.74008013 0.75052608 1 0.048297 0.100262 0.000454 3.909271 0.0
82
+ C C50 1 0.31519168 0.08664015 0.71870271 1 0.048685 0.091309 -0.000554 3.913157 0.0
83
+ C C51 1 0.59583845 0.41345924 0.28063381 1 0.048477 0.092359 0.000143 3.912296 0.0
84
+ C C52 1 0.68483160 0.91338246 0.28131896 1 0.04873 0.091242 0.000556 3.913228 0.0
85
+ C C53 1 0.40414849 0.58653267 0.71934883 1 0.048479 0.092338 -0.00014 3.912272 0.0
86
+ C C54 1 0.24906598 0.04798845 0.58355211 1 -0.079854 -0.160328 -0.000645 3.93022 -0.001
87
+ C C55 1 0.66443069 0.45230403 0.41585983 1 -0.080317 -0.161935 -0.00082 3.931552 -0.001
88
+ C C56 1 0.75095945 0.95203973 0.41646846 1 -0.079812 -0.160266 0.000651 3.930616 0.001
89
+ C C57 1 0.33554888 0.54768110 0.58411630 1 -0.080231 -0.161853 0.000828 3.931057 0.001
90
+ N N58 1 0.32165613 0.16186188 0.33943583 1 -0.187671 -0.272562 -0.00037 3.051393 0.0
91
+ N N59 1 0.98226398 0.33688051 0.66022061 1 -0.187735 -0.273232 0.000436 3.052923 0.0
92
+ N N60 1 0.67837067 0.83813819 0.66057571 1 -0.187626 -0.272524 0.000369 3.0515 0.0
93
+ N N61 1 0.01769365 0.66311268 0.33976477 1 -0.187738 -0.273369 -0.000437 3.052616 0.0
94
+ N N62 1 0.20315189 0.11915799 0.21910643 1 0.002808 0.310408 -0.000381 3.813275 0.0
95
+ N N63 1 0.98370473 0.37955240 0.78040077 1 0.002662 0.311648 0.000341 3.813597 0.0
96
+ N N64 1 0.79688126 0.88082861 0.78090267 1 0.002729 0.310263 0.000382 3.81352 0.0
97
+ N N65 1 0.01625382 0.62044637 0.21958404 1 0.002686 0.31173 -0.000342 3.813353 0.0
98
+ N N66 1 0.07179874 0.02691916 0.19598284 1 -0.06091 -0.080916 -0.000463 3.125738 0.0
99
+ N N67 1 0.87440177 0.47232535 0.80348483 1 -0.060672 -0.082015 0.000402 3.124663 0.0
100
+ N N68 1 0.92823650 0.97306521 0.80402697 1 -0.060912 -0.08112 0.000463 3.126019 0.0
101
+ N N69 1 0.12555609 0.52767675 0.19649830 1 -0.060589 -0.081723 -0.000402 3.124749 0.0
102
+ N N70 1 0.10316465 0.00928825 0.30597182 1 -0.191053 -0.241376 -0.000674 3.212606 -0.001
103
+ N N71 1 0.79543794 0.49036963 0.69354552 1 -0.191844 -0.242123 0.000742 3.212385 0.001
104
+ N N72 1 0.89687170 0.99070965 0.69404576 1 -0.191217 -0.24141 0.000675 3.212641 0.001
105
+ N N73 1 0.20452132 0.50962672 0.30642868 1 -0.192011 -0.242552 -0.000742 3.212933 -0.001
106
+ N N74 1 0.45676887 0.18503411 0.80238544 1 -0.31679 -0.187144 -0.008839 3.543887 -0.008
107
+ N N75 1 0.65509648 0.31478486 0.19721622 1 -0.317497 -0.189387 -0.0128 3.540898 -0.012
108
+ N N76 1 0.54325409 0.81497948 0.19763172 1 -0.3168 -0.18702 0.008946 3.543445 0.009
109
+ N N77 1 0.34489847 0.68521046 0.80277124 1 -0.317499 -0.189412 0.0129 3.540932 0.012
110
+ O O78 1 0.35570712 0.07594602 0.96629270 1 -0.304794 -0.560898 -0.036488 2.376794 -0.036
111
+ O O79 1 0.39095845 0.42101247 0.03173753 1 -0.305622 -0.559864 0.042747 2.386139 0.042
112
+ O O80 1 0.64435507 0.92405951 0.03371891 1 -0.304706 -0.560691 0.036427 2.377377 0.036
113
+ O O81 1 0.60898422 0.57899335 0.96826453 1 -0.305368 -0.559598 -0.042752 2.386372 -0.042
114
+ O O82 1 0.29333344 0.91133547 0.04099720 1 -0.298864 -0.527783 -0.078883 2.326211 -0.083
115
+ O O83 1 0.24959906 0.58667601 0.95951850 1 -0.299501 -0.531081 0.072417 2.303892 0.077
116
+ O O84 1 0.70672115 0.08866893 0.95901206 1 -0.298858 -0.527756 0.078937 2.32531 0.084
117
+ O O85 1 0.75034711 0.41333552 0.04049125 1 -0.299415 -0.530963 -0.072487 2.304213 -0.077
qmof_database/relaxed_structures/qmof-6b43a42.cif ADDED
@@ -0,0 +1,199 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H18C44Br3(NO7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.22174119
5
+ _cell_length_b 13.85963065
6
+ _cell_length_c 28.49411701
7
+ _cell_angle_alpha 90.29208751
8
+ _cell_angle_beta 89.82384175
9
+ _cell_angle_gamma 89.91327284
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H18C44Br3(NO7)2
12
+ _chemical_formula_sum 'Zn4 H36 C88 Br6 N4 O28'
13
+ _cell_volume 5221.40412640
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 0.50382132 0.40837209 0.49587916 1 1.270612 0 0.668243 0.820088 0 2.425975 0
35
+ Zn Zn1 1 0.48273868 0.60903797 0.50060588 1 1.304238 0 0.668813 0.81815 0 2.43767 0
36
+ Zn Zn2 1 0.50448390 0.59213506 0.03795753 1 1.29687 0 0.66838 0.820183 0 2.427545 0
37
+ Zn Zn3 1 0.48413446 0.39149801 0.03321095 1 1.300253 0 0.669171 0.818339 0 2.438868 0
38
+ H H4 1 0.39652017 0.26202089 0.54881259 1 0.149261 0 0.132839 0.114186 0 0.973251 0
39
+ H H5 1 0.31921556 0.10929332 0.58306147 1 0.108312 0 0.127432 0.136712 0 0.960059 0
40
+ H H6 1 0.61997957 0.25071710 0.44723282 1 0.137946 0 0.131674 0.112671 0 0.984753 0
41
+ H H7 1 0.59237541 0.75461143 0.44765645 1 0.159397 0 0.133718 0.115815 0 0.972959 0
42
+ H H8 1 0.67238156 0.90807219 0.41434070 1 0.105204 0 0.127318 0.13707 0 0.961668 0
43
+ H H9 1 0.37514383 0.76676048 0.55201946 1 0.139819 0 0.130467 0.109765 0 0.990005 0
44
+ H H10 1 0.50555107 0.62118243 0.18884461 1 0.093377 0 0.096494 0.106782 0 1.046921 0
45
+ H H11 1 0.50450058 0.31211675 0.17850019 1 0.108813 0 0.104636 0.122199 0 1.007444 0
46
+ H H12 1 0.50604317 0.37828351 0.34487384 1 0.125882 0 0.096483 0.106715 0 1.046911 0
47
+ H H13 1 0.50388754 0.68735369 0.35519628 1 0.117328 0 0.104759 0.121955 0 1.006976 0
48
+ H H14 1 0.49006118 0.66811481 0.65250759 1 0.096427 0 0.104831 0.109772 0 1.008657 0
49
+ H H15 1 0.49429212 0.75017688 0.73064319 1 0.08629 0 0.114199 0.121323 0 0.980045 0
50
+ H H16 1 0.49202720 0.36059863 0.64264635 1 0.11204 0 0.104369 0.110299 0 1.034313 0
51
+ H H17 1 0.49061625 0.33234254 0.88130510 1 0.116228 0 0.104988 0.10967 0 1.008201 0
52
+ H H18 1 0.49331020 0.25036267 0.80323876 1 0.091027 0 0.114119 0.123417 0 0.977001 0
53
+ H H19 1 0.49392055 0.63980777 0.89128329 1 0.104759 0 0.104395 0.109947 0 1.035238 0
54
+ H H20 1 0.83036193 0.36984577 0.49851177 1 0.093727 0 0.092966 0.100138 0 1.056063 0
55
+ H H21 1 0.79768973 0.67762328 0.50383184 1 0.122064 0 0.104721 0.122833 0 1.005366 0
56
+ H H22 1 0.15843113 0.62378445 0.50103641 1 0.121429 0 0.097798 0.109305 0 1.043822 0
57
+ H H23 1 0.19165403 0.31588129 0.49660952 1 0.122184 0 0.106536 0.125039 0 1.002651 0
58
+ H H24 1 0.39711728 0.73889981 0.98525956 1 0.100801 0 0.132951 0.114268 0 0.973825 0
59
+ H H25 1 0.32025083 0.89196050 0.95109589 1 0.096827 0 0.127226 0.136721 0 0.96028 0
60
+ H H26 1 0.62015497 0.74935115 0.08638856 1 0.144468 0 0.131796 0.112839 0 0.984779 0
61
+ H H27 1 0.59362576 0.24551926 0.08578325 1 0.14344 0 0.133923 0.115888 0 0.973245 0
62
+ H H28 1 0.67311737 0.09181251 0.11902696 1 0.116248 0 0.127168 0.136622 0 0.962363 0
63
+ H H29 1 0.37657345 0.23429754 0.98196847 1 0.125073 0 0.130509 0.109606 0 0.990576 0
64
+ H H30 1 0.83095733 0.63104431 0.03565140 1 0.087187 0 0.093267 0.100625 0 1.055553 0
65
+ H H31 1 0.79941671 0.32323198 0.03131855 1 0.106914 0 0.105044 0.123169 0 1.006095 0
66
+ H H32 1 0.15996313 0.37717385 0.03401776 1 0.130084 0 0.097701 0.109235 0 1.044144 0
67
+ H H33 1 0.19201102 0.68514050 0.03732876 1 0.112592 0 0.106745 0.125389 0 1.002074 0
68
+ H H34 1 0.40443281 0.86003352 0.62618445 1 0.609386 0 0.341529 0.370819 0 0.871899 0
69
+ H H35 1 0.77384238 0.16221209 0.45691767 1 0.606669 0 0.328072 0.358156 0 0.901198 0
70
+ H H36 1 0.62105093 0.71429138 0.85627414 1 0.617796 0 0.333762 0.370293 0 0.881474 0
71
+ H H37 1 0.61931908 0.28460963 0.67719825 1 0.59453 0 0.334155 0.371329 0 0.87936 0
72
+ H H38 1 0.40574870 0.14125378 0.90784611 1 0.593786 0 0.341411 0.370123 0 0.872489 0
73
+ H H39 1 0.77369865 0.83644331 0.07648737 1 0.579549 0 0.32783 0.358434 0 0.901961 0
74
+ C C40 1 0.48910656 0.51883866 0.59068148 1 1.602583 0 0.214554 0.595064 0 4.166163 0
75
+ C C41 1 0.29765758 0.48289784 0.49818997 1 1.589619 0 0.217934 0.596538 0 4.160264 0
76
+ C C42 1 0.50022351 0.52453250 0.40700812 1 1.572991 0 0.218039 0.598559 0 4.155895 0
77
+ C C43 1 0.69146463 0.51148004 0.50040557 1 1.572694 0 0.215609 0.596081 0 4.159108 0
78
+ C C44 1 0.49082394 0.48147366 0.94319289 1 1.527979 0 0.215022 0.595768 0 4.163602 0
79
+ C C45 1 0.29867438 0.51816181 0.03592522 1 1.587194 0 0.218215 0.596889 0 4.160984 0
80
+ C C46 1 0.50033933 0.47507306 0.12672223 1 1.560427 0 0.218627 0.599709 0 4.156888 0
81
+ C C47 1 0.69260139 0.48940161 0.03380492 1 1.549658 0 0.215432 0.596115 0 4.159734 0
82
+ C C48 1 0.44498475 0.21511780 0.52763840 1 0.505695 0 0.072418 0.064654 0 3.848205 0
83
+ C C49 1 0.43894192 0.11440676 0.53038352 1 0.023344 0 0.007958 0.043988 0 4.028697 0
84
+ C C50 1 0.36952091 0.06629193 0.56086865 1 0.06032 0 -0.055623 -0.108105 0 3.913932 0
85
+ C C51 1 0.57164011 0.20837078 0.47037921 1 0.563345 0 0.061552 0.042521 0 3.870549 0
86
+ C C52 1 0.57339525 0.10697396 0.47017367 1 -0.085981 0 0.004013 0.009337 0 4.010801 0
87
+ C C53 1 0.63637618 0.04926905 0.43935063 1 -0.056161 0 -0.003814 -0.083893 0 3.98167 0
88
+ C C54 1 0.54864109 0.80174184 0.47086396 1 0.517086 0 0.073604 0.066199 0 3.839122 0
89
+ C C55 1 0.55892682 0.90237536 0.46994930 1 -0.018303 0 0.006237 0.040878 0 4.030382 0
90
+ C C56 1 0.62700461 0.95066904 0.43891274 1 0.055799 0 -0.056338 -0.1103 0 3.91155 0
91
+ C C57 1 0.42582298 0.80889942 0.52989738 1 0.509641 0 0.060512 0.041409 0 3.880344 0
92
+ C C58 1 0.42941639 0.91002684 0.53233848 1 -0.008653 0 0.003754 0.007201 0 4.021374 0
93
+ C C59 1 0.36556194 0.96757162 0.56276082 1 -0.103227 0 -0.004267 -0.088298 0 3.992713 0
94
+ C C60 1 0.50424635 0.05937804 0.50082720 1 0.006297 0 0.018873 0.028316 0 3.928989 0
95
+ C C61 1 0.49788848 0.95746675 0.50138291 1 0.002309 0 0.01941 0.030278 0 3.932636 0
96
+ C C62 1 0.50611496 0.55136263 0.20610785 1 0.012966 0 -0.083578 -0.131402 0 3.939485 0
97
+ C C63 1 0.50570284 0.37640812 0.20052403 1 0.000537 0 -0.093715 -0.154911 0 3.982612 0
98
+ C C64 1 0.50820473 0.36972538 0.24860069 1 -0.116972 0 -0.010583 0.07218 0 3.939862 0
99
+ C C65 1 0.50756916 0.45316106 0.27817362 1 0.002734 0 -0.004412 0.046105 0 3.968766 0
100
+ C C66 1 0.50636042 0.44809201 0.32759411 1 0.009658 0 -0.083018 -0.13133 0 3.938378 0
101
+ C C67 1 0.50531275 0.62307257 0.33315323 1 0.041532 0 -0.093748 -0.154692 0 3.982703 0
102
+ C C68 1 0.50771799 0.62973325 0.28506779 1 -0.143118 0 -0.010935 0.071814 0 3.941127 0
103
+ C C69 1 0.50737039 0.54627933 0.25552796 1 0.015144 0 -0.004243 0.045702 0 3.969604 0
104
+ C C70 1 0.50433784 0.46838847 0.17907849 1 0.007574 0 -0.014193 -0.007027 0 3.972144 0
105
+ C C71 1 0.50429375 0.53111667 0.35461273 1 -0.004573 0 -0.014323 -0.006599 0 3.971115 0
106
+ C C72 1 0.49221742 0.59869669 0.67023742 1 -0.121779 0 -0.073358 -0.125943 0 3.91599 0
107
+ C C73 1 0.49497604 0.59448730 0.71940688 1 0.054835 0 -0.003981 0.075717 0 4.038045 0
108
+ C C74 1 0.49609259 0.67993249 0.74773087 1 0.055519 0 -0.068868 -0.120623 0 3.942305 0
109
+ C C75 1 0.49480197 0.42425865 0.66518202 1 -0.049035 0 -0.087788 -0.162222 0 3.960029 0
110
+ C C76 1 0.49898968 0.41603464 0.71422283 1 -0.03647 0 -0.00695 0.044984 0 4.027211 0
111
+ C C77 1 0.50022146 0.32415971 0.73810258 1 -0.060353 0 -0.018416 -0.108719 0 4.008407 0
112
+ C C78 1 0.49290801 0.40176955 0.86358865 1 -0.038255 0 -0.073673 -0.126054 0 3.914062 0
113
+ C C79 1 0.49511616 0.40601684 0.81441952 1 0.000178 0 -0.003373 0.076344 0 4.037639 0
114
+ C C80 1 0.49537466 0.32055851 0.78611196 1 0.011316 0 -0.069089 -0.122578 0 3.942395 0
115
+ C C81 1 0.49627665 0.57618477 0.86870311 1 -0.171602 0 -0.087296 -0.159414 0 3.957592 0
116
+ C C82 1 0.50004256 0.58439857 0.81963471 1 -0.034582 0 -0.007488 0.042236 0 4.031301 0
117
+ C C83 1 0.50154200 0.67621517 0.79571936 1 -0.088342 0 -0.018035 -0.107547 0 4.010114 0
118
+ C C84 1 0.49194003 0.51429072 0.64333809 1 0.028553 0 -0.014568 -0.012322 0 3.989583 0
119
+ C C85 1 0.49796557 0.50255170 0.74200843 1 -0.010177 0 0.007964 0.012693 0 3.903928 0
120
+ C C86 1 0.49325811 0.48613313 0.89051904 1 0.103101 0 -0.015648 -0.0154 0 3.99043 0
121
+ C C87 1 0.49826811 0.49793814 0.79183394 1 0.042675 0 0.007849 0.013343 0 3.905429 0
122
+ C C88 1 0.86532846 0.44080440 0.49959997 1 -0.010046 0 -0.085802 -0.134334 0 3.944632 0
123
+ C C89 1 0.84752898 0.61515060 0.50247515 1 0.007059 0 -0.093651 -0.155361 0 3.984989 0
124
+ C C90 1 0.95090518 0.62517128 0.50247764 1 -0.147356 0 -0.010402 0.074205 0 3.940035 0
125
+ C C91 1 0.01734566 0.54398995 0.50082136 1 0.023665 0 -0.004512 0.045358 0 3.967294 0
126
+ C C92 1 0.12363444 0.55273517 0.50031035 1 0.001579 0 -0.081845 -0.129679 0 3.933301 0
127
+ C C93 1 0.14187286 0.37840992 0.49788934 1 -0.007139 0 -0.091355 -0.152936 0 3.97646 0
128
+ C C94 1 0.03851076 0.36837573 0.49857151 1 -0.120151 0 -0.009813 0.075407 0 3.928172 0
129
+ C C95 1 0.97166132 0.44925935 0.49967913 1 -0.023534 0 -0.004296 0.045115 0 3.971632 0
130
+ C C96 1 0.80428322 0.52186101 0.50082051 1 0.022961 0 -0.013571 -0.004111 0 3.967824 0
131
+ C C97 1 0.18487249 0.47197141 0.49873546 1 0.030952 0 -0.012777 -0.00475 0 3.964282 0
132
+ C C98 1 0.44559137 0.78559882 0.00631878 1 0.566094 0 0.072109 0.064308 0 3.848519 0
133
+ C C99 1 0.43968029 0.88633577 0.00356543 1 0.012728 0 0.007632 0.043029 0 4.029464 0
134
+ C C100 1 0.37055722 0.93474766 0.97317437 1 -0.000324 0 -0.055277 -0.107533 0 3.913417 0
135
+ C C101 1 0.57199864 0.79192035 0.06334093 1 0.407428 0 0.061008 0.041521 0 3.871029 0
136
+ C C102 1 0.57387392 0.89330320 0.06351584 1 0.035545 0 0.005143 0.01148 0 4.009476 0
137
+ C C103 1 0.63683818 0.95076181 0.09418719 1 -0.028429 0 -0.004936 -0.087181 0 3.983049 0
138
+ C C104 1 0.54985566 0.19858259 0.06268843 1 0.542131 0 0.073319 0.065876 0 3.841079 0
139
+ C C105 1 0.55991917 0.09792994 0.06363641 1 -0.069824 0 0.006882 0.042147 0 4.030634 0
140
+ C C106 1 0.62772104 0.04940392 0.09457520 1 0.051911 0 -0.055872 -0.109304 0 3.913143 0
141
+ C C107 1 0.42715696 0.19194160 0.00396140 1 0.498939 0 0.060958 0.042022 0 3.878386 0
142
+ C C108 1 0.43055591 0.09079149 0.00152580 1 0.000525 0 0.003922 0.007245 0 4.019964 0
143
+ C C109 1 0.36678411 0.03347785 0.97121643 1 -0.017042 0 -0.004553 -0.089206 0 3.992822 0
144
+ C C110 1 0.50486736 0.94114023 0.03301034 1 -0.005797 0 0.01896 0.029539 0 3.928718 0
145
+ C C111 1 0.49876830 0.04308063 0.03239666 1 0.046174 0 0.018734 0.029077 0 3.931989 0
146
+ C C112 1 0.86617881 0.56008722 0.03483452 1 -0.013027 0 -0.085636 -0.134642 0 3.945495 0
147
+ C C113 1 0.84901416 0.38570922 0.03253604 1 0.120393 0 -0.093348 -0.155611 0 3.984576 0
148
+ C C114 1 0.95243045 0.37570247 0.03267858 1 -0.153216 0 -0.010653 0.073636 0 3.935997 0
149
+ C C115 1 0.01859851 0.45692829 0.03408470 1 0.026283 0 -0.003997 0.046443 0 3.964152 0
150
+ C C116 1 0.12493637 0.44823354 0.03452950 1 0.001816 0 -0.08219 -0.129933 0 3.934359 0
151
+ C C117 1 0.14248874 0.62257461 0.03628756 1 -0.015359 0 -0.091655 -0.153777 0 3.97802 0
152
+ C C118 1 0.03910170 0.63255990 0.03570379 1 -0.133129 0 -0.010098 0.075103 0 3.928964 0
153
+ C C119 1 0.97254537 0.55165764 0.03488167 1 -0.028833 0 -0.005319 0.043564 0 3.972959 0
154
+ C C120 1 0.80545288 0.47900440 0.03379980 1 0.024363 0 -0.013322 -0.002361 0 3.967608 0
155
+ C C121 1 0.18587770 0.52905426 0.03566775 1 0.019149 0 -0.012234 -0.004186 0 3.966884 0
156
+ C C122 1 0.29093802 0.92145223 0.59568587 1 1.511112 0 0.23634 0.572941 0 4.123973 0
157
+ C C123 1 0.70966747 0.09342015 0.40509549 1 1.53105 0 0.233036 0.570045 0 4.124074 0
158
+ C C124 1 0.50985440 0.77030936 0.82171609 1 1.524634 0 0.226637 0.575016 0 4.117107 0
159
+ C C125 1 0.50759193 0.22992183 0.71209612 1 1.510106 0 0.227632 0.576494 0 4.11509 0
160
+ C C126 1 0.29224814 0.07972093 0.93840775 1 1.548768 0 0.236728 0.574318 0 4.121217 0
161
+ C C127 1 0.70994552 0.90643549 0.12831970 1 1.539612 0 0.233507 0.572122 0 4.122763 0
162
+ Br Br128 1 0.51244701 0.75532372 0.25801344 1 -0.065137 0 0.018295 -0.072885 0 1.342181 0
163
+ Br Br129 1 0.51344654 0.24407402 0.27558701 1 -0.064565 0 0.018144 -0.073 0 1.341319 0
164
+ Br Br130 1 0.98553149 0.23993954 0.49843361 1 -0.091197 0 0.01213 -0.086222 0 1.3607 0
165
+ Br Br131 1 0.00522334 0.75252345 0.50532931 1 -0.068856 0 0.015511 -0.077079 0 1.341274 0
166
+ Br Br132 1 0.98569645 0.76097503 0.03564644 1 -0.081528 0 0.012851 -0.085428 0 1.36305 0
167
+ Br Br133 1 0.00719341 0.24829166 0.03020909 1 -0.068832 0 0.015516 -0.077051 0 1.339924 0
168
+ N N134 1 0.50912674 0.25935482 0.49830789 1 -1.238717 0 -0.311918 -0.175234 0 3.547173 0
169
+ N N135 1 0.48403467 0.75787587 0.50011185 1 -1.234674 0 -0.312278 -0.17316 0 3.547939 0
170
+ N N136 1 0.50954706 0.74115618 0.03554447 1 -1.229085 0 -0.311939 -0.175145 0 3.546848 0
171
+ N N137 1 0.48539621 0.24271104 0.03359119 1 -1.232282 0 -0.313193 -0.173644 0 3.549511 0
172
+ O O138 1 0.49693482 0.43937943 0.56841178 1 -1.177737 0 -0.316106 -0.555054 0 2.314876 0
173
+ O O139 1 0.47980362 0.60217185 0.57251369 1 -1.165886 0 -0.319821 -0.546926 0 2.318675 0
174
+ O O140 1 0.33326248 0.56815991 0.49905315 1 -1.165165 0 -0.314768 -0.536709 0 2.307842 0
175
+ O O141 1 0.34925190 0.40515560 0.49702230 1 -1.152447 0 -0.317115 -0.549096 0 2.345665 0
176
+ O O142 1 0.49270045 0.60419633 0.42934395 1 -1.159611 0 -0.317637 -0.550209 0 2.351504 0
177
+ O O143 1 0.50412518 0.44103962 0.42540175 1 -1.163871 0 -0.316762 -0.541128 0 2.302745 0
178
+ O O144 1 0.65636596 0.42593598 0.49792402 1 -1.159368 0 -0.321286 -0.542714 0 2.319616 0
179
+ O O145 1 0.63935631 0.58866256 0.50261488 1 -1.156735 0 -0.315544 -0.55259 0 2.322893 0
180
+ O O146 1 0.49884410 0.56085437 0.96548743 1 -1.172679 0 -0.315977 -0.554738 0 2.314718 0
181
+ O O147 1 0.48161636 0.39814169 0.96136657 1 -1.159485 0 -0.319731 -0.54611 0 2.317243 0
182
+ O O148 1 0.33459525 0.43292969 0.03512496 1 -1.160246 0 -0.315004 -0.537633 0 2.309182 0
183
+ O O149 1 0.34997831 0.59594659 0.03677213 1 -1.187223 0 -0.317245 -0.549052 0 2.344813 0
184
+ O O150 1 0.49333622 0.39541699 0.10440324 1 -1.175672 0 -0.318222 -0.550111 0 2.352512 0
185
+ O O151 1 0.50381113 0.55858530 0.10834758 1 -1.16783 0 -0.316583 -0.541507 0 2.305103 0
186
+ O O152 1 0.65717258 0.57494488 0.03620835 1 -1.163369 0 -0.321201 -0.54321 0 2.320763 0
187
+ O O153 1 0.64074598 0.41227317 0.03134508 1 -1.178284 0 -0.315707 -0.553259 0 2.321791 0
188
+ O O154 1 0.33056758 0.85908941 0.62775408 1 -1.091572 0 -0.327644 -0.461447 0 2.195115 0
189
+ O O155 1 0.20084094 0.93750827 0.59463254 1 -1.058076 0 -0.267191 -0.425194 0 2.030516 0
190
+ O O156 1 0.77790591 0.15775716 0.42269469 1 -1.09621 0 -0.331514 -0.469427 0 2.241282 0
191
+ O O157 1 0.71004793 0.07280260 0.36368796 1 -1.072867 0 -0.263831 -0.418472 0 2.032495 0
192
+ O O158 1 0.58402962 0.77541735 0.85523463 1 -1.133277 0 -0.347366 -0.486166 0 2.191045 0
193
+ O O159 1 0.45788219 0.84077146 0.81393921 1 -1.10518 0 -0.285757 -0.44778 0 2.028474 0
194
+ O O160 1 0.58173480 0.22391167 0.67837757 1 -1.092079 0 -0.347596 -0.487505 0 2.190525 0
195
+ O O161 1 0.45504604 0.16002866 0.72007680 1 -1.110749 0 -0.286122 -0.44828 0 2.026976 0
196
+ O O162 1 0.33189180 0.14233154 0.90640533 1 -1.071088 0 -0.327779 -0.461319 0 2.195075 0
197
+ O O163 1 0.20222525 0.06352601 0.93953615 1 -1.097829 0 -0.267362 -0.425708 0 2.029811 0
198
+ O O164 1 0.77773920 0.84128926 0.11068660 1 -1.06766 0 -0.332291 -0.471142 0 2.242935 0
199
+ O O165 1 0.71061302 0.92757047 0.16966526 1 -1.089263 0 -0.264085 -0.418904 0 2.0317 0
qmof_database/relaxed_structures/qmof-7192ec8.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CsH4C8N2(ClO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.57888075
5
+ _cell_length_b 9.79240710
6
+ _cell_length_c 18.18235299
7
+ _cell_angle_alpha 90.00089015
8
+ _cell_angle_beta 90.00007989
9
+ _cell_angle_gamma 90.00058990
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CsH4C8N2(ClO2)2
12
+ _chemical_formula_sum 'Cs4 H16 C32 N8 Cl8 O16'
13
+ _cell_volume 1171.36315504
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
+ Cs Cs0 1 0.59569365 0.46028607 0.34265465 1 0 0.935546 0 0.589084 0 0 0.872051 0 0.84092 0 0 0.88819 0 0.814629 0 0 0.806911 0.860073 0 0.859672 0
49
+ Cs Cs1 1 0.40429847 0.46029198 0.65734325 1 0 0.935555 0 0.589076 0 0 0.872048 0 0.840954 0 0 0.888184 0 0.814656 0 0 0.806947 0.860078 0 0.859705 0
50
+ Cs Cs2 1 0.09569700 0.53970647 0.15734496 1 0 0.935569 0 0.589066 0 0 0.872066 0 0.840915 0 0 0.888203 0 0.814617 0 0 0.806912 0.860075 0 0.859673 0
51
+ Cs Cs3 1 0.90430242 0.53970587 0.84265745 1 0 0.935543 0 0.589088 0 0 0.872036 0 0.840951 0 0 0.888174 0 0.814654 0 0 0.806946 0.860084 0 0.859695 0
52
+ H H4 1 0.20386830 0.38065156 0.48312174 1 0 0.42023 0 0.878151 0 0 0.389029 0 0.942804 0 0 0.399149 0 0.927897 0 0 0.294323 0.381884 0 0.953287 0
53
+ H H5 1 0.79612260 0.38065308 0.51687659 1 0 0.420231 0 0.878148 0 0 0.389033 0 0.942792 0 0 0.39915 0 0.927889 0 0 0.294326 0.381888 0 0.953274 0
54
+ H H6 1 0.70387069 0.61934377 0.01687683 1 0 0.42025 0 0.878123 0 0 0.389043 0 0.942784 0 0 0.399161 0 0.927879 0 0 0.294332 0.381899 0 0.953266 0
55
+ H H7 1 0.29612690 0.61934197 0.98312460 1 0 0.420182 0 0.878228 0 0 0.388948 0 0.942932 0 0 0.39907 0 0.928022 0 0 0.294277 0.381801 0 0.953417 0
56
+ H H8 1 0.20351690 0.54308045 0.48176121 1 0 0.423043 0 0.878104 0 0 0.391296 0 0.943591 0 0 0.401728 0 0.928236 0 0 0.293313 0.383952 0 0.954367 0
57
+ H H9 1 0.79647953 0.54308303 0.51824013 1 0 0.423021 0 0.878137 0 0 0.391269 0 0.94363 0 0 0.401702 0 0.928274 0 0 0.29329 0.383924 0 0.954406 0
58
+ H H10 1 0.70351833 0.45691590 0.01824011 1 0 0.423036 0 0.87812 0 0 0.391285 0 0.943612 0 0 0.401717 0 0.928258 0 0 0.293308 0.383941 0 0.954388 0
59
+ H H11 1 0.29648134 0.45691304 0.98176106 1 0 0.42307 0 0.878096 0 0 0.39129 0 0.943635 0 0 0.401727 0 0.928277 0 0 0.293332 0.383942 0 0.954412 0
60
+ H H12 1 0.61645431 0.55158652 0.13340269 1 0 0.429759 0 0.872827 0 0 0.402866 0 0.929815 0 0 0.413188 0 0.914758 0 0 0.281781 0.395629 0 0.940357 0
61
+ H H13 1 0.38353920 0.55156768 0.86659927 1 0 0.429677 0 0.872924 0 0 0.402751 0 0.929951 0 0 0.413068 0 0.914905 0 0 0.281778 0.395515 0 0.940492 0
62
+ H H14 1 0.11645859 0.44842454 0.36660022 1 0 0.429717 0 0.872859 0 0 0.402798 0 0.929887 0 0 0.413121 0 0.91483 0 0 0.281767 0.395564 0 0.940426 0
63
+ H H15 1 0.88353487 0.44842696 0.63340032 1 0 0.429673 0 0.872935 0 0 0.402744 0 0.929967 0 0 0.413064 0 0.914915 0 0 0.281762 0.395509 0 0.940507 0
64
+ H H16 1 0.58047201 0.67249409 0.18599154 1 0 0.393958 0 0.906165 0 0 0.365167 0 0.975191 0 0 0.373408 0 0.962995 0 0 0.282024 0.359421 0 0.983683 0
65
+ H H17 1 0.41952335 0.67246888 0.81400813 1 0 0.393924 0 0.906021 0 0 0.365137 0 0.975165 0 0 0.373378 0 0.962969 0 0 0.282056 0.359392 0 0.983656 0
66
+ H H18 1 0.08047272 0.32752386 0.31400696 1 0 0.393847 0 0.906176 0 0 0.365068 0 0.975274 0 0 0.373308 0 0.963081 0 0 0.282005 0.35932 0 0.983768 0
67
+ H H19 1 0.91952497 0.32752907 0.68599148 1 0 0.393868 0 0.9061 0 0 0.365083 0 0.975244 0 0 0.373324 0 0.963049 0 0 0.282025 0.359336 0 0.983736 0
68
+ C C20 1 0.79843617 0.80798427 0.45219699 1 0 0.331855 0 3.878327 0 0 0.307699 0 4.15471 0 0 0.324745 0 4.16607 0 0 0.12056 0.297019 0 4.146001 0
69
+ C C21 1 0.20158103 0.80798562 0.54780657 1 0 0.331887 0 3.878465 0 0 0.307865 0 4.154667 0 0 0.324878 0 4.166063 0 0 0.120572 0.297197 0 4.145876 0
70
+ C C22 1 0.29842010 0.19201171 0.04780327 1 0 0.331779 0 3.878532 0 0 0.307734 0 4.154718 0 0 0.32475 0 4.166115 0 0 0.120532 0.297043 0 4.146069 0
71
+ C C23 1 0.70156792 0.19202614 0.95219732 1 0 0.332021 0 3.878396 0 0 0.307849 0 4.154797 0 0 0.324898 0 4.166154 0 0 0.120627 0.297186 0 4.145943 0
72
+ C C24 1 0.76461961 0.88875789 0.51848302 1 0 -0.102835 0 3.824803 0 0 -0.09908 0 4.073288 0 0 -0.104952 0 4.096453 0 0 -0.006705 -0.096146 0 4.059854 0
73
+ C C25 1 0.23538666 0.88873306 0.48151572 1 0 -0.103045 0 3.825093 0 0 -0.099301 0 4.073558 0 0 -0.105185 0 4.096764 0 0 -0.006774 -0.096347 0 4.060026 0
74
+ C C26 1 0.26462222 0.11125532 0.98151376 1 0 -0.102923 0 3.825171 0 0 -0.099155 0 4.073563 0 0 -0.105032 0 4.096742 0 0 -0.006672 -0.096204 0 4.060163 0
75
+ C C27 1 0.73536761 0.11124819 0.01848506 1 0 -0.103109 0 3.824729 0 0 -0.099385 0 4.073218 0 0 -0.105274 0 4.096411 0 0 -0.006805 -0.096426 0 4.059629 0
76
+ C C28 1 0.76540955 0.03181740 0.51683607 1 0 -0.107238 0 3.824934 0 0 -0.102219 0 4.072516 0 0 -0.108674 0 4.096111 0 0 -0.00751 -0.098761 0 4.05868 0
77
+ C C29 1 0.23459579 0.03181098 0.48316208 1 0 -0.107403 0 3.824572 0 0 -0.102263 0 4.072094 0 0 -0.108717 0 4.095689 0 0 -0.007501 -0.098798 0 4.058174 0
78
+ C C30 1 0.26542374 0.96818561 0.98316235 1 0 -0.107246 0 3.824415 0 0 -0.102124 0 4.071898 0 0 -0.108582 0 4.095507 0 0 -0.007477 -0.098671 0 4.05812 0
79
+ C C31 1 0.73457159 0.96818966 0.01683815 1 0 -0.107108 0 3.824814 0 0 -0.101929 0 4.072234 0 0 -0.108372 0 4.095814 0 0 -0.007399 -0.098467 0 4.058255 0
80
+ C C32 1 0.79804170 0.10923774 0.44909105 1 0 0.332657 0 3.877174 0 0 0.308284 0 4.153682 0 0 0.325631 0 4.16506 0 0 0.119024 0.297459 0 4.144726 0
81
+ C C33 1 0.20196330 0.10923408 0.55090885 1 0 0.332745 0 3.876924 0 0 0.308358 0 4.153455 0 0 0.325702 0 4.164841 0 0 0.119015 0.297546 0 4.144419 0
82
+ C C34 1 0.29805152 0.89076334 0.05090811 1 0 0.332512 0 3.877196 0 0 0.30812 0 4.15376 0 0 0.325465 0 4.165146 0 0 0.118936 0.297282 0 4.144869 0
83
+ C C35 1 0.70195022 0.89076543 0.94909119 1 0 0.332638 0 3.877088 0 0 0.308217 0 4.15361 0 0 0.325568 0 4.16498 0 0 0.118936 0.297423 0 4.144529 0
84
+ C C36 1 0.81918131 0.02684546 0.38188764 1 0 -0.019029 0 3.746555 0 0 -0.021479 0 4.026674 0 0 -0.021406 0 4.045422 0 0 0.004189 -0.021215 0 4.012815 0
85
+ C C37 1 0.18083002 0.02684563 0.61811433 1 0 -0.018943 0 3.746635 0 0 -0.021379 0 4.026749 0 0 -0.021309 0 4.045488 0 0 0.004258 -0.021115 0 4.012858 0
86
+ C C38 1 0.31918353 0.97315475 0.11811428 1 0 -0.018879 0 3.746615 0 0 -0.02138 0 4.026793 0 0 -0.021312 0 4.045535 0 0 0.004208 -0.021112 0 4.012947 0
87
+ C C39 1 0.68082858 0.97315475 0.88188571 1 0 -0.018968 0 3.746498 0 0 -0.021417 0 4.026636 0 0 -0.021342 0 4.045384 0 0 0.004244 -0.021178 0 4.012758 0
88
+ C C40 1 0.82094958 0.88645232 0.38359069 1 0 -0.014138 0 3.756819 0 0 -0.017002 0 4.036995 0 0 -0.016138 0 4.055692 0 0 0.006836 -0.01725 0 4.023193 0
89
+ C C41 1 0.17905817 0.88646059 0.61641023 1 0 -0.014184 0 3.756878 0 0 -0.017024 0 4.036969 0 0 -0.01613 0 4.055636 0 0 0.006893 -0.017269 0 4.023131 0
90
+ C C42 1 0.32094778 0.11354280 0.11640903 1 0 -0.014328 0 3.756969 0 0 -0.01713 0 4.037037 0 0 -0.016238 0 4.055706 0 0 0.006853 -0.01738 0 4.023259 0
91
+ C C43 1 0.67905728 0.11354896 0.88359146 1 0 -0.01429 0 3.756773 0 0 -0.017127 0 4.036948 0 0 -0.016267 0 4.055651 0 0 0.006832 -0.017364 0 4.023091 0
92
+ C C44 1 0.71465020 0.81687848 0.58365469 1 0 0.300699 0 3.747699 0 0 0.284231 0 4.028727 0 0 0.294719 0 4.046523 0 0 0.185528 0.276704 0 4.018691 0
93
+ C C45 1 0.28535193 0.81686028 0.41634950 1 0 0.300682 0 3.747943 0 0 0.284213 0 4.029002 0 0 0.294706 0 4.046795 0 0 0.185593 0.276675 0 4.01894 0
94
+ C C46 1 0.21465365 0.18312316 0.91634812 1 0 0.300755 0 3.747764 0 0 0.284265 0 4.028826 0 0 0.294758 0 4.046619 0 0 0.185494 0.27673 0 4.018799 0
95
+ C C47 1 0.78534031 0.18313459 0.08365736 1 0 0.300573 0 3.747639 0 0 0.284112 0 4.028691 0 0 0.294603 0 4.046483 0 0 0.185393 0.276569 0 4.018605 0
96
+ C C48 1 0.71800098 0.10905145 0.58021377 1 0 0.306302 0 3.753163 0 0 0.289744 0 4.031632 0 0 0.300598 0 4.049453 0 0 0.186844 0.281926 0 4.021563 0
97
+ C C49 1 0.28199642 0.10904457 0.41978008 1 0 0.30636 0 3.753946 0 0 0.289792 0 4.032393 0 0 0.300642 0 4.050218 0 0 0.186838 0.281971 0 4.0223 0
98
+ C C50 1 0.21801526 0.89093999 0.91977858 1 0 0.306415 0 3.753828 0 0 0.289834 0 4.03228 0 0 0.300683 0 4.050107 0 0 0.186924 0.282027 0 4.022231 0
99
+ C C51 1 0.78198192 0.89096152 0.08021907 1 0 0.306264 0 3.753145 0 0 0.289683 0 4.03157 0 0 0.300533 0 4.049392 0 0 0.186796 0.281859 0 4.021454 0
100
+ N N52 1 0.66896426 0.75659666 0.63668936 1 0 -0.38702 0 2.554907 0 0 -0.367785 0 2.789143 0 0 -0.376643 0 2.800363 0 0 -0.326769 -0.363096 0 2.782746 0
101
+ N N53 1 0.33103087 0.75658338 0.36330882 1 0 -0.386991 0 2.554729 0 0 -0.367733 0 2.788934 0 0 -0.376595 0 2.800154 0 0 -0.326809 -0.36303 0 2.782523 0
102
+ N N54 1 0.16895779 0.24340159 0.86330792 1 0 -0.387088 0 2.554526 0 0 -0.367845 0 2.788766 0 0 -0.376709 0 2.79999 0 0 -0.326774 -0.363146 0 2.782365 0
103
+ N N55 1 0.83103710 0.24341487 0.13668981 1 0 -0.386881 0 2.554937 0 0 -0.367626 0 2.789128 0 0 -0.376481 0 2.80034 0 0 -0.326657 -0.362921 0 2.782708 0
104
+ N N56 1 0.67517971 0.17596408 0.63117554 1 0 -0.404029 0 2.617668 0 0 -0.383578 0 2.865564 0 0 -0.393066 0 2.876084 0 0 -0.341202 -0.37854 0 2.859922 0
105
+ N N57 1 0.32480958 0.17594888 0.36882162 1 0 -0.404084 0 2.618544 0 0 -0.383615 0 2.866425 0 0 -0.393107 0 2.876951 0 0 -0.341195 -0.378564 0 2.860773 0
106
+ N N58 1 0.17519278 0.82404034 0.86882394 1 0 -0.40411 0 2.618691 0 0 -0.383659 0 2.866584 0 0 -0.39315 0 2.877106 0 0 -0.341265 -0.378612 0 2.860949 0
107
+ N N59 1 0.82481858 0.82404218 0.13117645 1 0 -0.404047 0 2.617651 0 0 -0.38359 0 2.865561 0 0 -0.393076 0 2.876085 0 0 -0.341168 -0.37854 0 2.859902 0
108
+ Cl Cl60 1 0.83657839 0.11284466 0.30055914 1 0 -0.011141 0 1.537633 0 0 0.001378 0 1.79532 0 0 -0.00103 0 1.790505 0 0 0.05661 0.003856 0 1.798406 0
109
+ Cl Cl61 1 0.16341754 0.11285113 0.69943804 1 0 -0.011154 0 1.537772 0 0 0.001365 0 1.795474 0 0 -0.001044 0 1.79066 0 0 0.056607 0.003842 0 1.798561 0
110
+ Cl Cl62 1 0.33657657 0.88714751 0.19943674 1 0 -0.011166 0 1.537762 0 0 0.001355 0 1.795486 0 0 -0.001054 0 1.790673 0 0 0.056582 0.003833 0 1.798569 0
111
+ Cl Cl63 1 0.66342664 0.88715015 0.80055704 1 0 -0.011151 0 1.537646 0 0 0.001377 0 1.795335 0 0 -0.001031 0 1.79052 0 0 0.056624 0.003869 0 1.798432 0
112
+ Cl Cl64 1 0.84317592 0.79473632 0.30466543 1 0 -0.019654 0 1.570927 0 0 -0.004749 0 1.83291 0 0 -0.007822 0 1.828279 0 0 0.056172 -0.001609 0 1.835704 0
113
+ Cl Cl65 1 0.15682892 0.79474672 0.69533912 1 0 -0.019724 0 1.570706 0 0 -0.004839 0 1.832693 0 0 -0.00792 0 1.828048 0 0 0.056106 -0.0017 0 1.83549 0
114
+ Cl Cl66 1 0.34317582 0.20525282 0.19533815 1 0 -0.019631 0 1.57082 0 0 -0.004761 0 1.832795 0 0 -0.007844 0 1.828151 0 0 0.056135 -0.001622 0 1.835589 0
115
+ Cl Cl67 1 0.65683977 0.20526064 0.80466311 1 0 -0.019644 0 1.570867 0 0 -0.00474 0 1.832851 0 0 -0.007813 0 1.828221 0 0 0.056144 -0.001601 0 1.835643 0
116
+ O O68 1 0.79951592 0.67985031 0.45246704 1 0 -0.51136 0 2.020956 0 0 -0.465582 0 2.242974 0 0 -0.485163 0 2.241605 0 0 -0.312242 -0.451608 0 2.243271 0
117
+ O O69 1 0.20049172 0.67984858 0.54753819 1 0 -0.511508 0 2.020828 0 0 -0.465701 0 2.242811 0 0 -0.485273 0 2.241454 0 0 -0.31237 -0.451743 0 2.243113 0
118
+ O O70 1 0.29951397 0.32014977 0.04753762 1 0 -0.511406 0 2.020918 0 0 -0.465622 0 2.242927 0 0 -0.485203 0 2.241573 0 0 -0.312315 -0.451638 0 2.243238 0
119
+ O O71 1 0.70048361 0.32015092 0.95246625 1 0 -0.511376 0 2.021284 0 0 -0.465561 0 2.243315 0 0 -0.485131 0 2.241938 0 0 -0.312274 -0.451614 0 2.24361 0
120
+ O O72 1 0.79985757 0.23734311 0.44791847 1 0 -0.513324 0 2.00829 0 0 -0.468524 0 2.233026 0 0 -0.487885 0 2.231437 0 0 -0.31836 -0.45447 0 2.233352 0
121
+ O O73 1 0.20013570 0.23734253 0.55207811 1 0 -0.513497 0 2.008085 0 0 -0.468619 0 2.232874 0 0 -0.487987 0 2.231287 0 0 -0.318393 -0.454569 0 2.233186 0
122
+ O O74 1 0.29986392 0.76265186 0.05207354 1 0 -0.513359 0 2.00835 0 0 -0.468473 0 2.233063 0 0 -0.487845 0 2.231477 0 0 -0.318295 -0.454403 0 2.233394 0
123
+ O O75 1 0.70013890 0.76266105 0.94791919 1 0 -0.513339 0 2.008232 0 0 -0.468508 0 2.232984 0 0 -0.487869 0 2.231393 0 0 -0.318292 -0.454474 0 2.2333 0
124
+ O O76 1 0.22654596 0.46085721 0.45149031 1 0 -0.866406 0 1.852801 0 0 -0.809596 0 2.013013 0 0 -0.828432 0 1.982529 0 0 -0.642545 -0.796291 0 2.034155 0
125
+ O O77 1 0.77344769 0.46085948 0.54850979 1 0 -0.866398 0 1.852846 0 0 -0.809569 0 2.013064 0 0 -0.828402 0 1.982583 0 0 -0.642536 -0.79625 0 2.034173 0
126
+ O O78 1 0.72654421 0.53914236 0.04851102 1 0 -0.866428 0 1.852782 0 0 -0.80962 0 2.013016 0 0 -0.828453 0 1.982532 0 0 -0.642546 -0.796307 0 2.034153 0
127
+ O O79 1 0.27345064 0.53913542 0.95149139 1 0 -0.866419 0 1.852822 0 0 -0.809548 0 2.013071 0 0 -0.828388 0 1.98258 0 0 -0.642552 -0.79622 0 2.034177 0
128
+ O O80 1 0.57370718 0.57295775 0.18492636 1 0 -0.917597 0 1.813144 0 0 -0.872069 0 1.978454 0 0 -0.890045 0 1.951147 0 0 -0.738731 -0.858899 0 1.997463 0
129
+ O O81 1 0.42628818 0.57293364 0.81507578 1 0 -0.917446 0 1.813097 0 0 -0.871886 0 1.978574 0 0 -0.88986 0 1.95127 0 0 -0.738757 -0.858717 0 1.997581 0
130
+ O O82 1 0.07370942 0.42705914 0.31507599 1 0 -0.917407 0 1.813195 0 0 -0.871866 0 1.9786 0 0 -0.889843 0 1.951295 0 0 -0.738701 -0.858695 0 1.997606 0
131
+ O O83 1 0.92628524 0.42706436 0.68492438 1 0 -0.917391 0 1.813139 0 0 -0.871825 0 1.978609 0 0 -0.8898 0 1.951304 0 0 -0.738727 -0.858659 0 1.997618 0
qmof_database/relaxed_structures/qmof-73feda8.cif ADDED
@@ -0,0 +1,188 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H66C66N16O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.81946526
5
+ _cell_length_b 14.95271027
6
+ _cell_length_c 14.97447038
7
+ _cell_angle_alpha 69.58957243
8
+ _cell_angle_beta 73.19488820
9
+ _cell_angle_gamma 111.02744890
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H66C66N16O3
12
+ _chemical_formula_sum 'Zn4 H66 C66 N16 O3'
13
+ _cell_volume 2556.71210585
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 0.15264965 0.63654603 0.99076371 1 1.182938 0 0.736599 0.613139 0 2.480242 0
35
+ Zn Zn1 1 0.87080728 0.37276252 0.99266206 1 1.182954 0 0.745527 0.601439 0 2.498354 0
36
+ Zn Zn2 1 0.00416893 0.63919765 0.86667644 1 1.188184 0 0.739658 0.614952 0 2.424584 0
37
+ Zn Zn3 1 0.99786953 0.36283806 0.13401656 1 1.184657 0 0.746879 0.607601 0 2.482615 0
38
+ H H4 1 0.99661468 0.32568546 0.82048587 1 0.099823 0 0.110459 0.094847 0 1.03946 0
39
+ H H5 1 0.02111873 0.58276716 0.55728514 1 0.004417 0 0.088404 0.087472 0 0.991817 0
40
+ H H6 1 0.64688939 0.32629116 0.16474879 1 0.082157 0 0.115638 0.102562 0 1.01303 0
41
+ H H7 1 0.94220635 0.43803247 0.61571798 1 0.001031 0 0.08613 0.081227 0 0.987694 0
42
+ H H8 1 0.01402007 0.32139897 0.51189563 1 0.024089 0 0.08664 0.087042 0 0.99241 0
43
+ H H9 1 0.02062840 0.31937748 0.66442384 1 0.044779 0 0.09265 0.023798 0 1.001354 0
44
+ H H10 1 0.30243804 0.55783959 0.36203235 1 0.045526 0 0.090531 0.090543 0 0.98097 0
45
+ H H11 1 0.27400322 0.66446959 0.31106630 1 -0.007877 0 0.083005 0.072522 0 1.015465 0
46
+ H H12 1 0.23198283 0.67340958 0.46907405 1 0.000786 0 0.085475 0.077175 0 0.999475 0
47
+ H H13 1 0.28916292 0.58990508 0.50607786 1 0.049696 0 0.093754 0.094481 0 0.997043 0
48
+ H H14 1 0.15259856 0.35523057 0.46115106 1 0.023706 0 0.094694 0.097523 0 1.0012 0
49
+ H H15 1 0.16116979 0.90413231 0.66525684 1 0.055326 0 0.115647 0.102036 0 1.005023 0
50
+ H H16 1 0.64233156 0.28642295 0.50425137 1 0.038934 0 0.094074 0.101156 0 1.008726 0
51
+ H H17 1 0.82405611 0.68463707 0.78737060 1 0.096109 0 0.113932 0.100815 0 1.017798 0
52
+ H H18 1 0.33494660 0.94822861 0.46227542 1 0.020343 0 0.089677 0.094767 0 0.994511 0
53
+ H H19 1 0.26904052 0.02799578 0.45334705 1 0.018613 0 0.086335 0.086952 0 0.998966 0
54
+ H H20 1 0.50023067 0.10587840 0.28858017 1 0.03413 0 0.088228 0.090153 0 1.001294 0
55
+ H H21 1 0.43478621 0.18621764 0.27925145 1 0.037127 0 0.089251 0.092624 0 0.991846 0
56
+ H H22 1 0.34881967 0.32280199 0.89777351 1 0.041624 0 0.094081 0.096015 0 1.006319 0
57
+ H H23 1 0.51759126 0.32929277 0.88869052 1 0.023693 0 0.090977 0.089705 0 1.018168 0
58
+ H H24 1 0.68119649 0.73981158 0.82158233 1 0.038683 0 0.090591 0.093672 0 0.99294 0
59
+ H H25 1 0.73275731 0.77809387 0.68222961 1 0.019279 0 0.088641 0.090169 0 0.996605 0
60
+ H H26 1 0.91878577 0.09055539 0.24683448 1 0.088571 0 0.114494 0.100712 0 1.022717 0
61
+ H H27 1 0.50920102 0.73333435 0.82936289 1 0.024755 0 0.089146 0.090396 0 0.997214 0
62
+ H H28 1 0.02065249 0.31790183 0.35366058 1 0.100038 0 0.112001 0.098154 0 1.010779 0
63
+ H H29 1 0.55890610 0.77154613 0.69008870 1 0.047549 0 0.091686 0.09595 0 0.98783 0
64
+ H H30 1 0.78520971 0.78716229 0.04249694 1 0.059682 0 0.100098 0.115899 0 1.011439 0
65
+ H H31 1 0.00587315 0.98158845 0.25200861 1 0.010179 0 0.085997 0.085595 0 1.000072 0
66
+ H H32 1 0.87123584 0.88939304 0.36525976 1 0.032489 0 0.088553 0.090824 0 0.993495 0
67
+ H H33 1 0.02123960 0.81828188 0.26034611 1 0.066063 0 0.085825 0.088295 0 1.049982 0
68
+ H H34 1 0.88347793 0.72662142 0.36628083 1 0.027763 0 0.093654 0.101726 0 0.978328 0
69
+ H H35 1 0.65662041 0.32611807 0.94044573 1 0.055574 0 0.113595 0.099706 0 1.005735 0
70
+ H H36 1 0.24683336 0.67244600 0.16129789 1 0.06929 0 0.109714 0.093357 0 1.039787 0
71
+ H H37 1 0.80978744 0.12988436 0.00432127 1 0.081087 0 0.118326 0.107288 0 1.013973 0
72
+ H H38 1 0.82754521 0.34179977 0.34620770 1 0.105952 0 0.113015 0.099164 0 1.012943 0
73
+ H H39 1 0.81143458 0.64629039 0.02752789 1 0.095909 0 0.116617 0.106278 0 1.001612 0
74
+ H H40 1 0.34380400 0.67025840 0.80111668 1 0.099498 0 0.115293 0.102106 0 1.019011 0
75
+ H H41 1 0.18100781 0.88461106 0.99961155 1 0.05349 0 0.104173 0.071825 0 0.964142 0
76
+ H H42 1 0.21873613 0.78236564 0.03659639 1 -0.005126 0 0.085431 0.029689 0 1.051847 0
77
+ H H43 1 0.20129822 0.91982880 0.14487847 1 0.033826 0 0.096812 0.093188 0 0.972606 0
78
+ H H44 1 0.21812429 0.80472139 0.19742706 1 0.029429 0 0.093169 0.084256 0 0.996091 0
79
+ H H45 1 0.39571669 0.90006604 0.02564844 1 0.009244 0 0.083711 0.106146 0 1.01025 0
80
+ H H46 1 0.40104386 0.98472444 0.08497693 1 0.027721 0 0.088128 0.115473 0 1.00433 0
81
+ H H47 1 0.37846098 0.01507278 0.97048480 1 0.033424 0 0.087576 0.116833 0 1.004828 0
82
+ H H48 1 0.37838299 0.89582422 0.80448122 1 0.077929 0 0.113719 0.100509 0 1.014823 0
83
+ H H49 1 0.25863756 0.28623121 0.62286069 1 0.053018 0 0.103332 0.072789 0 0.957134 0
84
+ H H50 1 0.14817753 0.23600766 0.59507578 1 0.010425 0 0.08753 0.041937 0 1.00007 0
85
+ H H51 1 0.12546795 0.23009699 0.80786476 1 0.025063 0 0.091187 0.088035 0 0.975916 0
86
+ H H52 1 0.01445936 0.17519336 0.78275375 1 -0.013337 0 0.084916 0.074235 0 0.994061 0
87
+ H H53 1 0.06862407 0.04085974 0.75472089 1 -0.001521 0 0.079217 0.099775 0 1.013463 0
88
+ H H54 1 0.04004247 0.02211040 0.88545138 1 0.052847 0 0.085706 0.120034 0 1.011847 0
89
+ H H55 1 0.17833082 0.09328438 0.78248423 1 0.024265 0 0.081109 0.104501 0 1.014956 0
90
+ H H56 1 0.39526048 0.09286603 0.76693947 1 0.037618 0 0.084958 0.11387 0 1.026019 0
91
+ H H57 1 0.51448404 0.08245979 0.73568279 1 0.007959 0 0.084537 0.114138 0 1.005853 0
92
+ H H58 1 0.52779248 0.21506941 0.69118070 1 0.040143 0 0.090631 0.128331 0 0.99379 0
93
+ H H59 1 0.17125855 0.31172059 0.00304340 1 0.092264 0 0.11484 0.101002 0 1.003308 0
94
+ H H60 1 0.59722134 0.93290492 0.06711081 1 0.007383 0 0.099 0.066009 0 0.970141 0
95
+ H H61 1 0.66158892 0.99204595 0.13187374 1 0.0299 0 0.085924 0.037556 0 1.059361 0
96
+ H H62 1 0.51612530 0.74533967 0.21683848 1 0.040039 0 0.08957 0.083605 0 0.979909 0
97
+ H H63 1 0.61055234 0.79286324 0.26272364 1 0.037594 0 0.094557 0.092077 0 0.990526 0
98
+ H H64 1 0.52874957 0.90066072 0.31154953 1 0.012572 0 0.084806 0.108601 0 1.007018 0
99
+ H H65 1 0.42950775 0.75700669 0.38238240 1 0.050797 0 0.090462 0.123303 0 1.025084 0
100
+ H H66 1 0.42931459 0.85084909 0.27055258 1 0.011504 0 0.079373 0.099235 0 1.016305 0
101
+ H H67 1 0.16039518 0.68437133 0.63156520 1 0.082389 0 0.109896 0.094952 0 1.017336 0
102
+ H H68 1 0.96931675 0.47419523 0.44118775 1 0.008245 0 0.086527 0.083044 0 0.987898 0
103
+ H H69 1 0.07365574 0.61298182 0.38030597 1 0.049479 0 0.08678 0.084779 0 0.991664 0
104
+ C C70 1 0.99978261 0.69916243 0.10579259 1 1.016059 0 0.18487 0.297906 0 4.059952 0
105
+ C C71 1 0.31140296 0.88052382 0.78475111 1 0.425485 0 0.001206 -0.069021 0 4.010913 0
106
+ C C72 1 0.19803810 0.39946181 0.96135810 1 0.374405 0 0.009996 -0.043784 0 3.948904 0
107
+ C C73 1 0.70671752 0.33678017 0.19414137 1 0.41991 0 0.007977 -0.046321 0 3.959623 0
108
+ C C74 1 0.11348869 0.59686814 0.69318770 1 0.364572 0 -0.001879 -0.064238 0 3.97916 0
109
+ C C75 1 0.30220729 0.49145252 0.87876060 1 0.018824 0 -0.035877 -0.030844 0 4.07433 0
110
+ C C76 1 0.09330274 0.50293558 0.68227196 1 0.017632 0 -0.032357 -0.03148 0 4.000466 0
111
+ C C77 1 0.30635189 0.95063717 0.69697500 1 -0.022799 0 -0.037891 -0.026341 0 4.102847 0
112
+ C C78 1 0.85027177 0.05955587 0.13702759 1 0.027488 0 -0.037896 -0.016723 0 4.099147 0
113
+ C C79 1 0.04464451 0.52703323 0.43964113 1 -0.057758 0 -0.162031 -0.184163 0 3.871702 0
114
+ C C80 1 0.02278862 0.51178873 0.55218083 1 0.006595 0 -0.160429 -0.185177 0 3.884361 0
115
+ C C81 1 0.69221305 0.31207941 0.29889061 1 0.019286 0 -0.037616 -0.03597 0 4.079918 0
116
+ C C82 1 0.09684700 0.38294771 0.49050647 1 -0.04755 0 -0.165485 -0.270007 0 3.866987 0
117
+ C C83 1 0.24196416 0.58353946 0.38149429 1 -0.027619 0 -0.160557 -0.189021 0 3.869968 0
118
+ C C84 1 0.13241821 0.49730685 0.39952377 1 0.072464 0 -0.011606 0.137952 0 3.841209 0
119
+ C C85 1 0.79693097 0.59685909 0.82866391 1 0.375486 0 0.002219 -0.063497 0 3.997607 0
120
+ C C86 1 0.11236629 0.49903281 0.57989196 1 0.066674 0 -0.00972 0.076004 0 3.822641 0
121
+ C C87 1 0.09898804 0.38783569 0.59170031 1 0.429973 0 0.004263 0.143079 0 3.803549 0
122
+ C C88 1 0.22576101 0.59347442 0.48374799 1 -0.038461 0 -0.161629 -0.189264 0 3.879715 0
123
+ C C89 1 0.49334396 0.16952098 0.40267320 1 -0.028867 0 -0.022629 0.009555 0 3.917018 0
124
+ C C90 1 0.58767557 0.24249873 0.39845019 1 0.021823 0 -0.013372 0.042931 0 4.084032 0
125
+ C C91 1 0.57504616 0.22800994 0.50079787 1 -0.058813 0 -0.10452 -0.214503 0 3.964102 0
126
+ C C92 1 0.70222161 0.50533230 0.85103251 1 0.023293 0 -0.040529 -0.036086 0 4.117049 0
127
+ C C93 1 0.48240955 0.13990426 0.59954824 1 -0.032827 0 -0.016391 0.117272 0 3.960597 0
128
+ C C94 1 0.39368097 0.05798980 0.60132262 1 0.026189 0 -0.018964 -0.032963 0 4.032334 0
129
+ C C95 1 0.40121395 0.08155433 0.49969804 1 -0.059332 0 -0.02362 0.014108 0 3.944317 0
130
+ C C96 1 0.34649889 0.03068914 0.44418612 1 -0.022463 0 -0.156588 -0.19255 0 3.902127 0
131
+ C C97 1 0.07463750 0.40514709 0.29173822 1 0.351607 0 -0.005041 -0.073421 0 4.028963 0
132
+ C C98 1 0.45110685 0.13049790 0.33416979 1 -0.038427 0 -0.157231 -0.192625 0 3.900159 0
133
+ C C99 1 0.50543149 0.59596257 0.80110582 1 -0.049866 0 -0.018953 0.020019 0 3.89738 0
134
+ C C100 1 0.40771810 0.49725877 0.84361438 1 0.041556 0 -0.012877 0.034835 0 4.063703 0
135
+ C C101 1 0.41956186 0.40290178 0.86853357 1 -0.014451 0 -0.102163 -0.145173 0 4.026065 0
136
+ C C102 1 0.51652733 0.40666176 0.86345826 1 -0.085159 0 -0.104277 -0.148984 0 4.034408 0
137
+ C C103 1 0.13782729 0.49546939 0.29876746 1 0.032878 0 -0.036071 -0.044352 0 4.022045 0
138
+ C C104 1 0.61070547 0.50491762 0.83315755 1 0.055745 0 -0.019624 0.02807 0 4.084185 0
139
+ C C105 1 0.60198291 0.59957132 0.79659918 1 -0.077929 0 -0.021043 0.017207 0 3.906423 0
140
+ C C106 1 0.66012717 0.72182374 0.76269159 1 -0.028233 0 -0.157126 -0.195271 0 3.903509 0
141
+ C C107 1 0.55084137 0.71777246 0.76767058 1 -0.046774 0 -0.155496 -0.191376 0 3.897874 0
142
+ C C108 1 0.89377359 0.81467267 0.20685540 1 -0.018839 0 -0.024552 0.000325 0 3.893568 0
143
+ C C109 1 0.71178761 0.41422590 0.90610067 1 0.405485 0 0.002166 -0.061809 0 4.007843 0
144
+ C C110 1 0.87032523 0.77551303 0.13893353 1 -0.003729 0 -0.011755 0.072854 0 4.075064 0
145
+ C C111 1 0.81360159 0.81700041 0.09158549 1 -0.016774 0 -0.108614 -0.261555 0 3.989586 0
146
+ C C112 1 0.79413712 0.89913184 0.10010739 1 0.453108 0 0.073005 0.201551 0 4.054469 0
147
+ C C113 1 0.83729704 0.95353028 0.15193213 1 0.001115 0 -0.025239 -0.076747 0 4.062749 0
148
+ C C114 1 0.28643723 0.58243941 0.85903988 1 0.419654 0 0.007463 -0.047924 0 3.951423 0
149
+ C C115 1 0.87911366 0.90068225 0.21045031 1 -0.039995 0 -0.02254 0.024618 0 3.94121 0
150
+ C C116 1 0.92680279 0.90556370 0.28696751 1 -0.026354 0 -0.15945 -0.196451 0 3.914484 0
151
+ C C117 1 0.93799993 0.80446041 0.28780809 1 -0.033942 0 -0.157843 -0.187173 0 3.890288 0
152
+ C C118 1 0.18958978 0.58546768 0.19361735 1 0.368552 0 -0.002083 -0.063549 0 4.010662 0
153
+ C C119 1 0.79907378 0.34623854 0.28645224 1 0.373001 0 0.006397 -0.047027 0 3.954159 0
154
+ C C120 1 0.87792884 0.65842563 0.04786065 1 0.410217 0 0.00787 -0.035382 0 3.975767 0
155
+ C C121 1 0.90788715 0.70838291 0.10694453 1 0.016855 0 -0.041517 -0.135734 0 4.071024 0
156
+ C C122 1 0.17763800 0.82149967 0.06861561 1 0.424735 0 -0.062087 0.045166 0 3.886136 0
157
+ C C123 1 0.23561719 0.87230868 0.12187077 1 -0.005707 0 -0.166195 -0.137558 0 3.981327 0
158
+ C C124 1 0.35942977 0.94720353 0.04660697 1 -0.064442 0 -0.241159 -0.350128 0 3.970928 0
159
+ C C125 1 0.02960092 0.41413404 0.78911954 1 0.383688 0 -0.002976 -0.069534 0 3.982958 0
160
+ C C126 1 0.17552228 0.27229707 0.64208081 1 0.443015 0 -0.072687 0.03281 0 3.939257 0
161
+ C C127 1 0.09830454 0.19104612 0.76312025 1 0.008533 0 -0.173202 -0.141806 0 3.984586 0
162
+ C C128 1 0.09615486 0.08085713 0.79866815 1 -0.072816 0 -0.245311 -0.345772 0 3.976789 0
163
+ C C129 1 0.47975874 0.13215493 0.70366892 1 -0.064355 0 -0.240275 -0.405436 0 4.00299 0
164
+ C C130 1 0.63813234 0.92174945 0.11734922 1 0.446126 0 -0.073672 0.031336 0 3.906583 0
165
+ C C131 1 0.56131414 0.81478408 0.22656870 1 -0.031931 0 -0.171471 -0.139175 0 3.969349 0
166
+ C C132 1 0.48268875 0.83151396 0.30186531 1 -0.071627 0 -0.24448 -0.347174 0 3.967363 0
167
+ C C133 1 0.20104240 0.88404384 0.71330298 1 0.462482 0 0.00471 -0.058618 0 3.995698 0
168
+ C C134 1 0.89405320 0.11675917 0.18554379 1 0.403291 0 0.005057 -0.058845 0 3.986713 0
169
+ C C135 1 0.83735907 0.13641599 0.06262244 1 0.398636 0 0.004827 -0.061504 0 4.002283 0
170
+ N N136 1 0.02105256 0.64788577 0.05132348 1 -0.786475 0 -0.291684 -0.283654 0 3.597245 0
171
+ N N137 1 0.85706090 0.56255463 0.86736120 1 -0.775565 0 -0.269095 -0.174897 0 3.541093 0
172
+ N N138 1 0.08750225 0.43911736 0.19060357 1 -0.78979 0 -0.281761 -0.175207 0 3.589592 0
173
+ N N139 1 0.80398263 0.44895493 0.91534778 1 -0.800247 0 -0.271861 -0.170175 0 3.560592 0
174
+ N N140 1 0.15891786 0.55183140 0.12901746 1 -0.789947 0 -0.274566 -0.183723 0 3.52363 0
175
+ N N141 1 0.86984779 0.38522677 0.18325245 1 -0.766669 0 -0.281024 -0.181899 0 3.596532 0
176
+ N N142 1 0.94680717 0.62421589 0.01404549 1 -0.774759 0 -0.28324 -0.182129 0 3.626197 0
177
+ N N143 1 0.18265239 0.54706443 0.92702134 1 -0.782333 0 -0.286656 -0.187404 0 3.634815 0
178
+ N N144 1 0.01189065 0.45280940 0.85785775 1 -0.79111 0 -0.290786 -0.183094 0 3.640261 0
179
+ N N145 1 0.14843743 0.78376512 0.80294683 1 -0.796714 0 -0.269925 -0.17024 0 3.54207 0
180
+ N N146 1 0.90496829 0.21781085 0.14411314 1 -0.798065 0 -0.276122 -0.175681 0 3.561597 0
181
+ N N147 1 0.86886391 0.22947175 0.06841072 1 -0.792387 0 -0.275127 -0.173179 0 3.57184 0
182
+ N N148 1 0.21745772 0.78122822 0.84705709 1 -0.817874 0 -0.2696 -0.18464 0 3.55265 0
183
+ N N149 1 0.12835484 0.43459385 0.98975176 1 -0.788089 0 -0.279218 -0.177557 0 3.621629 0
184
+ N N150 1 0.06340247 0.56501018 0.79887829 1 -0.78551 0 -0.286738 -0.183345 0 3.643808 0
185
+ N N151 1 0.81277131 0.37947327 0.12685152 1 -0.799725 0 -0.285611 -0.185805 0 3.655341 0
186
+ O O152 1 0.06429280 0.73898820 0.14750482 1 -1.080233 0 -0.185615 -0.228617 0 2.533426 0
187
+ O O153 1 0.18837459 0.38028800 0.60528939 1 -1.046396 0 -0.231636 -0.260518 0 2.448129 0
188
+ O O154 1 0.73552630 0.92824949 0.04980488 1 -1.070418 0 -0.216237 -0.253345 0 2.474058 0
qmof_database/relaxed_structures/qmof-757e44b.cif ADDED
@@ -0,0 +1,228 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnZn2H68C104(N2O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.35001717
5
+ _cell_length_b 14.15865790
6
+ _cell_length_c 16.86120255
7
+ _cell_angle_alpha 67.28114533
8
+ _cell_angle_beta 66.10602332
9
+ _cell_angle_gamma 73.62332419
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnZn2H68C104(N2O3)4
12
+ _chemical_formula_sum 'Mn1 Zn2 H68 C104 N8 O12'
13
+ _cell_volume 2657.90799513
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
+ Mn Mn0 1 0.49999766 0.00000385 0.49999903 1 1.45166 3.428367 0.768461 0.757996 3.540151 2.886339 3.348
35
+ Zn Zn1 1 0.91612729 0.43195860 0.04319897 1 1.308038 4e-06 0.679677 0.844609 6e-06 2.391415 0.0
36
+ Zn Zn2 1 0.08387210 0.56803913 0.95680495 1 1.307658 4e-06 0.679625 0.844505 6e-06 2.391313 0.0
37
+ H H3 1 0.01806843 0.21669002 0.28497440 1 0.098322 1.6e-05 0.10744 0.112296 2.4e-05 0.99292 0.0
38
+ H H4 1 0.98192933 0.78330303 0.71503147 1 0.09834 1.6e-05 0.107438 0.112314 2.4e-05 0.992953 0.0
39
+ H H5 1 0.12518455 0.11932733 0.39274752 1 0.070806 -5.8e-05 0.102142 0.105619 -8.3e-05 0.991594 0.0
40
+ H H6 1 0.87481350 0.88067350 0.60725526 1 0.070864 -5.8e-05 0.102133 0.105651 -8.3e-05 0.991602 0.0
41
+ H H7 1 0.40661919 0.26927067 0.19738391 1 0.068769 -7.6e-05 0.09945 0.103627 -0.000108 1.008179 0.0
42
+ H H8 1 0.59338046 0.73072638 0.80261540 1 0.068788 -7.5e-05 0.099438 0.103609 -0.000109 1.008218 0.0
43
+ H H9 1 0.29888827 0.36781156 0.09225737 1 0.124776 -0.000108 0.107711 0.118652 -8.9e-05 1.005127 0.0
44
+ H H10 1 0.70110887 0.63218164 0.90774093 1 0.125103 -0.000108 0.107702 0.118648 -8.9e-05 1.005149 0.0
45
+ H H11 1 0.39223183 0.05193709 0.21755594 1 0.089591 0.000145 0.105213 0.122813 2e-05 1.023535 0.0
46
+ H H12 1 0.60776894 0.94806222 0.78244648 1 0.089558 0.000145 0.105207 0.122859 2e-05 1.02348 0.0
47
+ H H13 1 0.55715735 0.88842617 0.21995647 1 0.108732 -0.000542 0.10392 0.121025 -0.000648 1.037236 0.0
48
+ H H14 1 0.44284728 0.11157567 0.78003687 1 0.108845 -0.000542 0.103889 0.120995 -0.000648 1.037222 0.0
49
+ H H15 1 0.80260329 0.68736640 0.42789101 1 0.109522 3.6e-05 0.112057 0.131648 5.6e-05 0.997371 0.0
50
+ H H16 1 0.19739814 0.31263835 0.57211012 1 0.109708 3.7e-05 0.112017 0.131619 5.6e-05 0.99735 0.0
51
+ H H17 1 0.81647465 0.70331715 0.57851894 1 0.104379 3e-06 0.11037 0.128983 2.7e-05 0.999108 0.0
52
+ H H18 1 0.18351987 0.29668519 0.42148386 1 0.104352 3e-06 0.110384 0.128995 2.7e-05 0.999084 0.0
53
+ H H19 1 0.56763607 0.67856085 0.36053117 1 0.063611 -3.7e-05 0.096193 0.0956 -5.7e-05 1.025116 0.0
54
+ H H20 1 0.43236201 0.32143446 0.63947746 1 0.063023 -3.7e-05 0.096229 0.095652 -5.7e-05 1.02502 0.0
55
+ H H21 1 0.66970445 0.57080670 0.25542308 1 0.099571 -3e-05 0.102306 0.108583 -2.3e-05 1.016188 0.0
56
+ H H22 1 0.33029057 0.42918785 0.74458376 1 0.099569 -3e-05 0.102335 0.108612 -2.3e-05 1.016186 0.0
57
+ H H23 1 0.93744721 0.74838690 0.12995882 1 0.096851 -2.7e-05 0.104316 0.108026 -1.1e-05 1.015712 0.0
58
+ H H24 1 0.06254165 0.25161075 0.87004478 1 0.096769 -2.7e-05 0.104334 0.10805 -1.1e-05 1.015627 0.0
59
+ H H25 1 0.83809086 0.85381446 0.23718997 1 0.074692 -7.7e-05 0.100516 0.102545 -0.000131 1.023563 0.0
60
+ H H26 1 0.16190772 0.14618968 0.76280153 1 0.074648 -7.7e-05 0.100543 0.102598 -0.000131 1.023478 0.0
61
+ H H27 1 0.81041848 0.44110528 0.92026216 1 0.147032 9e-06 0.123491 0.101489 1.2e-05 1.005021 0.0
62
+ H H28 1 0.18958257 0.55889248 0.07974066 1 0.146587 9e-06 0.123494 0.101564 1.2e-05 1.004945 0.0
63
+ H H29 1 0.70470595 0.33106128 0.90482216 1 0.104684 -6.9e-05 0.118175 0.1341 -7.5e-05 0.986379 0.0
64
+ H H30 1 0.29529976 0.66893901 0.09517192 1 0.104691 -6.9e-05 0.118194 0.13414 -7.5e-05 0.986403 0.0
65
+ H H31 1 0.70102488 0.12562471 0.17227172 1 0.120105 -9.6e-05 0.117339 0.136494 -0.000181 0.993171 0.0
66
+ H H32 1 0.29896101 0.87438533 0.82772836 1 0.120295 -9.6e-05 0.117389 0.136551 -0.000181 0.993208 0.0
67
+ H H33 1 0.80733365 0.24352260 0.17665108 1 0.118527 0.000149 0.126157 0.101078 5.8e-05 0.981161 0.0
68
+ H H34 1 0.19266386 0.75647202 0.82335380 1 0.118606 0.000149 0.126121 0.10101 5.8e-05 0.981143 0.0
69
+ H H35 1 0.73729258 0.84827848 0.06472708 1 0.134335 -0.000218 0.110669 0.115713 -0.00017 1.017564 0.0
70
+ H H36 1 0.26272688 0.15171725 0.93526955 1 0.133921 -0.000218 0.110679 0.115695 -0.00017 1.017635 0.0
71
+ H H37 1 0.35782098 0.26269682 0.96033378 1 0.115905 -0.000441 0.115143 0.125796 -0.000274 0.983379 0.0
72
+ H H38 1 0.64218664 0.73728799 0.03966392 1 0.115962 -0.000441 0.115108 0.125737 -0.000274 0.98322 0.0
73
+ H H39 1 0.92344779 0.20625534 0.83328741 1 0.05035 0.0 0.092458 0.086843 1e-05 1.028965 0.0
74
+ H H40 1 0.07653280 0.79374210 0.16672294 1 0.050744 0.0 0.092427 0.086852 1e-05 1.028923 0.0
75
+ H H41 1 0.04468433 0.06025316 0.90829300 1 0.076857 1.1e-05 0.102638 0.10736 1.9e-05 1.020729 0.0
76
+ H H42 1 0.95530329 0.93975434 0.09171921 1 0.076314 1.1e-05 0.102609 0.107299 1.9e-05 1.020827 0.0
77
+ H H43 1 0.03291509 0.87942640 0.93199819 1 0.086431 2e-06 0.096958 0.094512 1e-05 1.01796 0.0
78
+ H H44 1 0.96708829 0.12057685 0.06800162 1 0.086403 2e-06 0.096987 0.094555 1e-05 1.017962 0.0
79
+ H H45 1 0.90491225 0.84292515 0.87759312 1 0.071538 -0.000161 0.096517 0.09954 -0.000184 1.036683 0.0
80
+ H H46 1 0.09508790 0.15707254 0.12241296 1 0.071481 -0.000161 0.096505 0.099539 -0.000184 1.036683 0.0
81
+ H H47 1 0.78250606 0.98685260 0.80482719 1 0.045803 -2e-06 0.094535 0.092895 7e-06 1.019753 0.0
82
+ H H48 1 0.21749128 0.01314277 0.19517869 1 0.04552 -2e-06 0.094549 0.092904 7e-06 1.01985 0.0
83
+ H H49 1 0.79228135 0.27096896 0.75527699 1 0.036162 7e-06 0.094928 0.087478 1.8e-05 0.9997 0.0
84
+ H H50 1 0.20772658 0.72902741 0.24472119 1 0.035933 7e-06 0.094923 0.087477 1.8e-05 0.999656 0.0
85
+ H H51 1 0.64239384 0.11731229 0.79199134 1 0.055857 1.8e-05 0.087757 0.12807 4.7e-05 1.044456 0.0
86
+ H H52 1 0.35761562 0.88268490 0.20800493 1 0.056155 1.8e-05 0.087736 0.127976 4.7e-05 1.044559 0.0
87
+ H H53 1 0.62131376 0.25989054 0.74182260 1 0.051593 -6.4e-05 0.088627 0.125622 -5.3e-05 1.043203 0.0
88
+ H H54 1 0.37869418 0.74010584 0.25817497 1 0.051643 -6.4e-05 0.088612 0.125564 -5.3e-05 1.043146 0.0
89
+ H H55 1 0.54598341 0.36787315 0.47748954 1 0.068038 8e-06 0.099654 0.092124 -2.4e-05 1.022001 0.0
90
+ H H56 1 0.45401478 0.63212867 0.52250221 1 0.067964 8e-06 0.099641 0.092112 -2.4e-05 1.021839 0.0
91
+ H H57 1 0.66073765 0.20315255 0.53222452 1 0.060313 -3e-06 0.103076 0.101684 -0.000129 0.989204 0.0
92
+ H H58 1 0.33925376 0.79685452 0.46777183 1 0.059905 -3e-06 0.103085 0.101735 -0.000129 0.989287 0.0
93
+ H H59 1 0.72668291 0.07121550 0.45069199 1 0.094301 0.000129 0.105119 0.103328 -0.000142 0.998801 0.0
94
+ H H60 1 0.27330788 0.92879461 0.54930657 1 0.094135 0.000129 0.105136 0.103289 -0.000142 0.99882 0.0
95
+ H H61 1 0.67247460 0.10454387 0.31643729 1 0.083608 0.000127 0.103422 0.098824 -0.0001 1.013056 0.0
96
+ H H62 1 0.32752117 0.89546083 0.68356381 1 0.083608 0.000128 0.103472 0.098861 -0.0001 1.01296 0.0
97
+ H H63 1 0.55478503 0.26944129 0.26260741 1 0.061895 -4.7e-05 0.097552 0.092059 -0.000168 1.026348 0.0
98
+ H H64 1 0.44521572 0.73055977 0.73738499 1 0.062113 -4.7e-05 0.097535 0.09203 -0.000168 1.026397 0.0
99
+ H H65 1 0.46970725 0.44037278 0.26447937 1 0.070953 -2.5e-05 0.10313 0.100696 -5.8e-05 0.979827 0.0
100
+ H H66 1 0.53029547 0.55963611 0.73550762 1 0.070742 -2.5e-05 0.103034 0.100624 -5.8e-05 0.980005 0.0
101
+ H H67 1 0.40812949 0.48660280 0.44474056 1 0.033195 0.0 0.091866 0.127269 -2.5e-05 1.030134 0.0
102
+ H H68 1 0.59186662 0.51339664 0.55525375 1 0.033019 0.0 0.091822 0.127153 -2.5e-05 1.030273 0.0
103
+ H H69 1 0.36339478 0.56601212 0.34460888 1 0.031932 3.3e-05 0.093302 0.132163 6e-06 1.033745 0.0
104
+ H H70 1 0.63660138 0.43399113 0.65538779 1 0.032097 3.3e-05 0.09335 0.132243 6e-06 1.033743 0.0
105
+ C C71 1 0.08712610 0.36231081 0.12000813 1 1.580277 -2.5e-05 0.213816 0.585535 -4e-05 4.184124 0.0
106
+ C C72 1 0.91287015 0.63770006 0.87999327 1 1.579233 -2.5e-05 0.213934 0.585589 -4e-05 4.183985 0.0
107
+ C C73 1 0.15127286 0.29932382 0.18326492 1 -0.046772 -0.00012 -0.019376 -0.041393 -9.4e-05 3.978577 0.0
108
+ C C74 1 0.84872231 0.70067929 0.81673862 1 -0.047053 -0.00012 -0.019309 -0.04127 -9.4e-05 3.97845 0.0
109
+ C C75 1 0.10279253 0.22825741 0.26727093 1 -0.059949 -0.000275 -0.081971 -0.084757 -0.000213 3.984431 0.0
110
+ C C76 1 0.89720610 0.77174500 0.73272999 1 -0.059722 -0.000275 -0.081942 -0.084745 -0.000213 3.984426 0.0
111
+ C C77 1 0.16253465 0.17435114 0.32689928 1 -0.056738 -0.000633 -0.092058 -0.144584 -0.000704 3.99121 0.0
112
+ C C78 1 0.83746677 0.82564516 0.67309972 1 -0.056742 -0.000633 -0.092006 -0.144564 -0.000704 3.991291 0.0
113
+ C C79 1 0.27193150 0.18941297 0.30232626 1 0.016612 0.000435 -0.005529 0.084778 0.000147 4.029596 0.001
114
+ C C80 1 0.72806753 0.81058246 0.69767671 1 0.016797 0.000435 -0.005653 0.084589 0.000147 4.029722 0.001
115
+ C C81 1 0.32090877 0.25878906 0.21721989 1 -0.021392 -0.000943 -0.093504 -0.139892 -0.001047 3.989701 -0.001
116
+ C C82 1 0.67909298 0.74120108 0.78277854 1 -0.021676 -0.000944 -0.09346 -0.139756 -0.001047 3.989819 -0.001
117
+ C C83 1 0.26083137 0.31395083 0.15835905 1 -0.092617 -0.000267 -0.083514 -0.086849 -0.00026 3.979185 0.0
118
+ C C84 1 0.73917296 0.68603856 0.84163942 1 -0.092931 -0.000267 -0.083535 -0.086976 -0.00026 3.979369 0.0
119
+ C C85 1 0.33816046 0.13126306 0.36380207 1 -0.006538 -0.018074 0.00054 -0.080501 -0.01925 3.998902 -0.011
120
+ C C86 1 0.66183329 0.86872999 0.63620206 1 -0.006611 -0.018074 0.000544 -0.080451 -0.019249 3.99886 -0.011
121
+ C C87 1 0.41935743 0.05056440 0.34100679 1 0.425778 0.000142 0.090679 0.179247 1e-05 4.053096 0.002
122
+ C C88 1 0.58064340 0.94943496 0.65899322 1 0.425514 0.000144 0.090674 0.179241 1e-05 4.052874 0.002
123
+ C C89 1 0.43783476 0.01658894 0.26511308 1 -0.089844 0.00358 -0.10224 -0.182388 0.002361 3.976415 0.002
124
+ C C90 1 0.56217113 0.98341439 0.73488356 1 -0.08981 0.00358 -0.102285 -0.182542 0.002361 3.976253 0.002
125
+ C C91 1 0.52083018 0.93434016 0.26625012 1 -0.06039 0.001827 -0.096404 -0.164572 0.000815 3.972057 0.001
126
+ C C92 1 0.47917300 0.06566469 0.73374628 1 -0.060574 0.001829 -0.096339 -0.164456 0.000817 3.971934 0.001
127
+ C C93 1 0.55425148 0.91729838 0.34251166 1 0.404522 -0.003111 0.08885 0.174641 -0.00289 4.059691 0.0
128
+ C C94 1 0.44574953 0.08270401 0.65749091 1 0.40459 -0.003109 0.088807 0.174551 -0.002889 4.05964 0.0
129
+ C C95 1 0.63786074 0.83974782 0.36517279 1 0.053635 -0.016419 0.003335 -0.072804 -0.017552 3.988997 -0.01
130
+ C C96 1 0.36214022 0.16026006 0.63482514 1 0.053214 -0.016426 0.003379 -0.072764 -0.017558 3.98873 -0.01
131
+ C C97 1 0.67096129 0.82447098 0.43848810 1 0.382727 -0.001659 0.093829 0.18471 -0.001999 4.046703 0.001
132
+ C C98 1 0.32904177 0.17553000 0.56150894 1 0.38312 -0.001655 0.09391 0.184807 -0.001995 4.046571 0.001
133
+ C C99 1 0.75559756 0.74379780 0.46358034 1 -0.05054 0.00595 -0.095291 -0.167408 0.003693 3.969862 0.003
134
+ C C100 1 0.24440217 0.25620309 0.53642012 1 -0.050741 0.005952 -0.095271 -0.167424 0.003696 3.96974 0.003
135
+ C C101 1 0.76264618 0.75195203 0.53949170 1 -0.074722 0.002789 -0.094777 -0.168255 0.001015 3.968821 0.001
136
+ C C102 1 0.23734935 0.24804492 0.46051068 1 -0.074729 0.002792 -0.094743 -0.168168 0.001017 3.968752 0.001
137
+ C C103 1 0.68220709 0.83781427 0.56099196 1 0.398622 0.001257 0.092528 0.177624 0.000492 4.061698 0.003
138
+ C C104 1 0.31778763 0.16218269 0.43901007 1 0.398423 0.001258 0.092501 0.177506 0.000492 4.061797 0.003
139
+ C C105 1 0.69731719 0.77215685 0.30593626 1 0.013269 0.000193 -0.003783 0.087603 -8e-06 4.015805 0.001
140
+ C C106 1 0.30267820 0.22785019 0.69406303 1 0.013279 0.000192 -0.003911 0.087472 -8e-06 4.016131 0.001
141
+ C C107 1 0.64954286 0.69275101 0.31073528 1 -0.04123 -0.001124 -0.093128 -0.145092 -0.001226 3.992601 -0.001
142
+ C C108 1 0.35045042 0.30724897 0.68926921 1 -0.040534 -0.001124 -0.093109 -0.145044 -0.001226 3.992702 -0.001
143
+ C C109 1 0.70574694 0.63303783 0.25203713 1 -0.074967 -0.000426 -0.086355 -0.091804 -0.000402 3.979889 0.0
144
+ C C110 1 0.29425026 0.36695830 0.74796855 1 -0.074888 -0.000426 -0.086469 -0.091952 -0.000402 3.979976 0.0
145
+ C C111 1 0.80989907 0.65319005 0.18702262 1 -0.010311 -6.2e-05 -0.018731 -0.035484 -3e-05 3.968711 0.0
146
+ C C112 1 0.19009649 0.34680140 0.81298501 1 -0.010587 -6.2e-05 -0.018627 -0.035286 -3e-05 3.968631 0.0
147
+ C C113 1 0.85736536 0.73268834 0.18210035 1 -0.065881 -0.000399 -0.083976 -0.089792 -0.000313 3.97625 0.0
148
+ C C114 1 0.14262798 0.26730704 0.81790319 1 -0.066029 -0.0004 -0.083996 -0.089852 -0.000313 3.976135 0.0
149
+ C C115 1 0.80200357 0.79111337 0.24158129 1 -0.062779 -0.000649 -0.089054 -0.132083 -0.000742 3.974593 0.0
150
+ C C116 1 0.19799474 0.20889144 0.75841543 1 -0.062683 -0.000649 -0.089042 -0.132106 -0.000742 3.974679 0.0
151
+ C C117 1 0.87132757 0.59168040 0.12178549 1 1.573454 2e-06 0.210663 0.590846 1.5e-05 4.182341 0.0
152
+ C C118 1 0.12867742 0.40831732 0.87822148 1 1.573289 2e-06 0.210539 0.590494 1.5e-05 4.182567 0.0
153
+ C C119 1 0.78392287 0.37052109 0.97410956 1 0.469598 -7.1e-05 0.053809 0.109494 -8.4e-05 3.913539 0.0
154
+ C C120 1 0.21608271 0.62947444 0.02589078 1 0.470146 -7.1e-05 0.053823 0.109411 -8.4e-05 3.913797 0.0
155
+ C C121 1 0.72576152 0.30965424 0.96602374 1 0.018219 0.00041 -0.073282 -0.189693 0.000371 3.944186 0.0
156
+ C C122 1 0.27424113 0.69033975 0.03397560 1 0.018182 0.000411 -0.073301 -0.189632 0.000371 3.944194 0.0
157
+ C C123 1 0.69477576 0.22030260 0.03817740 1 0.290603 -0.000136 0.119108 0.247174 0.000224 3.997913 0.0
158
+ C C124 1 0.30522762 0.77969221 0.96181969 1 0.290685 -0.000136 0.119069 0.247159 0.000224 3.99771 0.0
159
+ C C125 1 0.72313316 0.19524709 0.11565004 1 0.054333 0.000358 -0.07472 -0.199217 0.000278 3.94294 0.0
160
+ C C126 1 0.27686500 0.80475848 0.88434708 1 0.054172 0.000357 -0.07479 -0.19945 0.000278 3.943099 0.0
161
+ C C127 1 0.78200290 0.26029891 0.11816194 1 0.480612 -1.1e-05 0.056784 0.100001 -6.2e-05 3.943147 0.0
162
+ C C128 1 0.21800129 0.73969969 0.88183906 1 0.480447 -1.1e-05 0.056894 0.100296 -6.2e-05 3.943078 0.0
163
+ C C129 1 0.67993718 0.04825860 0.04833598 1 1.286513 -0.017565 0.23794 0.431891 -0.018425 4.097667 -0.008
164
+ C C130 1 0.32007669 0.95173916 0.95167241 1 1.285956 -0.017584 0.237909 0.431971 -0.018445 4.097224 -0.008
165
+ C C131 1 0.53935508 0.20430504 0.00689622 1 1.281431 -0.018507 0.236804 0.430377 -0.019629 4.111986 -0.009
166
+ C C132 1 0.46065093 0.79568996 0.99309288 1 1.281005 -0.018502 0.236816 0.430515 -0.019621 4.111701 -0.009
167
+ C C133 1 0.66351222 0.88065847 0.04484949 1 -0.047959 -0.026404 -0.07222 -0.078353 -0.02699 3.949373 -0.013
168
+ C C134 1 0.33649369 0.11933846 0.95515863 1 -0.047975 -0.026408 -0.072145 -0.078281 -0.026998 3.949616 -0.013
169
+ C C135 1 0.62236886 0.98576374 0.03347729 1 0.030789 -0.03226 -0.010988 -0.077201 -0.033161 4.004383 -0.019
170
+ C C136 1 0.37763805 0.01423246 0.96652896 1 0.031476 -0.032267 -0.010955 -0.077065 -0.03317 4.004514 -0.019
171
+ C C137 1 0.52705641 0.03145968 0.00704866 1 0.018433 0.004699 0.003491 0.033149 0.003971 3.987125 0.005
172
+ C C138 1 0.47295446 0.96853735 0.99295612 1 -0.045423 0.004744 0.00353 0.033198 0.00397 3.987066 0.005
173
+ C C139 1 0.48396283 0.13786441 0.99452985 1 -0.037742 -0.03555 -0.015063 -0.080567 -0.036761 4.018038 -0.021
174
+ C C140 1 0.51604275 0.86213113 0.00547049 1 -0.03754 -0.03552 -0.015079 -0.080718 -0.036732 4.018081 -0.021
175
+ C C141 1 0.38903691 0.18069844 0.96925753 1 -0.016543 -0.024886 -0.069294 -0.076206 -0.025759 3.931491 -0.012
176
+ C C142 1 0.61096704 0.81929707 0.03074332 1 -0.017106 -0.02489 -0.069185 -0.075997 -0.025766 3.931148 -0.012
177
+ C C143 1 0.91893583 0.12631773 0.84351354 1 -0.063684 -0.000592 -0.096882 -0.141109 -0.000575 3.975984 0.0
178
+ C C144 1 0.08105552 0.87367911 0.15649311 1 -0.063942 -0.000592 -0.09695 -0.141285 -0.000575 3.976122 0.0
179
+ C C145 1 0.98694459 0.04514954 0.88528744 1 -0.038975 -7e-06 -0.09434 -0.083482 -5.8e-05 4.01236 0.0
180
+ C C146 1 0.01305370 0.95484972 0.11471694 1 -0.039113 -7e-06 -0.094263 -0.083328 -5.8e-05 4.012341 0.0
181
+ C C147 1 0.98065030 0.94306851 0.89859445 1 -0.061581 -0.002173 -0.090165 -0.072887 -0.002232 3.984302 -0.001
182
+ C C148 1 0.01935415 0.05693319 0.10140611 1 -0.060882 -0.002174 -0.090189 -0.072915 -0.002233 3.984265 -0.001
183
+ C C149 1 0.90742522 0.92268932 0.86890216 1 0.016622 2e-05 -0.095471 -0.084132 -8.3e-05 4.017469 0.0
184
+ C C150 1 0.09258077 0.07730856 0.13109733 1 0.016668 2.1e-05 -0.095543 -0.084283 -8.4e-05 4.017583 0.0
185
+ C C151 1 0.83889956 0.00387322 0.82802061 1 -0.080739 -0.000399 -0.096268 -0.131356 -0.000459 3.964103 0.0
186
+ C C152 1 0.16110306 0.99611986 0.17198554 1 -0.079921 -0.000399 -0.096147 -0.131155 -0.000459 3.964149 0.0
187
+ C C153 1 0.84218782 0.10728593 0.81574259 1 -0.058984 -1e-06 -0.02157 0.092158 -1.8e-05 4.036707 0.0
188
+ C C154 1 0.15781784 0.89270967 0.18425474 1 -0.059501 -1e-06 -0.021604 0.092111 -1.8e-05 4.036829 0.0
189
+ C C155 1 0.76756440 0.19486451 0.77732418 1 -0.094855 -0.000493 -0.099236 -0.076613 -0.000516 4.081226 0.0
190
+ C C156 1 0.23244437 0.80513190 0.22267254 1 -0.094915 -0.000493 -0.099123 -0.076536 -0.000515 4.081089 0.0
191
+ C C157 1 0.67282341 0.19030304 0.76975619 1 -0.076846 -0.000189 -0.191521 -0.318931 -0.000322 3.886693 0.0
192
+ C C158 1 0.32718444 0.80969881 0.23023794 1 -0.077018 -0.000188 -0.191555 -0.318822 -0.000322 3.886565 0.0
193
+ C C159 1 0.57221127 0.30976317 0.44261676 1 -0.036649 0.004218 -0.085089 -0.120788 0.003189 3.943706 0.002
194
+ C C160 1 0.42779304 0.69025037 0.55737008 1 -0.035817 0.004217 -0.085076 -0.120787 0.003188 3.94362 0.002
195
+ C C161 1 0.63762032 0.21758264 0.47301717 1 -0.053321 0.002481 -0.088289 -0.072752 0.001408 4.020563 0.001
196
+ C C162 1 0.36237601 0.78242451 0.52697705 1 -0.053395 0.002479 -0.08831 -0.072803 0.001406 4.020756 0.001
197
+ C C163 1 0.67404834 0.14295468 0.42783744 1 -0.125515 0.010855 -0.090314 -0.094999 0.009874 4.019466 0.005
198
+ C C164 1 0.32594772 0.85705314 0.57216200 1 -0.125112 0.010863 -0.090297 -0.094919 0.009875 4.019607 0.005
199
+ C C165 1 0.64360099 0.16198647 0.35223770 1 -0.097588 0.010796 -0.093433 -0.103021 0.009856 4.053244 0.005
200
+ C C166 1 0.35638999 0.83802291 0.64775865 1 -0.098353 0.010794 -0.093553 -0.103093 0.009858 4.053269 0.005
201
+ C C167 1 0.57780810 0.25476461 0.32191878 1 0.004424 0.003888 -0.085504 -0.128786 0.002781 3.960079 0.002
202
+ C C168 1 0.42219379 0.74524425 0.67806906 1 0.00414 0.003884 -0.085489 -0.128791 0.002779 3.960183 0.002
203
+ C C169 1 0.54054281 0.33017844 0.36659803 1 -0.037552 0.002735 -0.006371 0.113881 0.001936 3.99639 0.001
204
+ C C170 1 0.45945393 0.66983105 0.63339535 1 -0.037407 0.002734 -0.00636 0.11388 0.001936 3.996257 0.001
205
+ C C171 1 0.47193177 0.42667271 0.33230126 1 -0.092475 -0.00053 -0.088738 -0.06376 -0.000602 4.047334 0.0
206
+ C C172 1 0.52806290 0.57333528 0.66768907 1 -0.092553 -0.00053 -0.088557 -0.063601 -0.000602 4.047334 0.0
207
+ C C173 1 0.41233826 0.49668344 0.37596672 1 -0.03792 0.002389 -0.181576 -0.310147 0.001965 3.863376 0.001
208
+ C C174 1 0.58766093 0.50332142 0.62402734 1 -0.037433 0.002389 -0.181628 -0.310165 0.001964 3.863495 0.001
209
+ N N175 1 0.49169107 0.98932320 0.38800619 1 -1.210534 -0.012583 -0.374397 -0.364666 -0.027873 3.474208 -0.034
210
+ N N176 1 0.50830127 0.01067755 0.61199776 1 -1.210043 -0.012593 -0.37434 -0.364565 -0.027873 3.473911 -0.034
211
+ N N177 1 0.62615465 0.88251441 0.49844196 1 -1.23489 -0.002032 -0.372479 -0.356833 -0.019734 3.43339 -0.032
212
+ N N178 1 0.37384475 0.11748886 0.50155490 1 -1.234748 -0.002027 -0.372596 -0.356851 -0.019729 3.43352 -0.032
213
+ N N179 1 0.81160555 0.34634575 0.04891013 1 -1.244577 0.000307 -0.325947 -0.212025 0.000247 3.533051 0.0
214
+ N N180 1 0.18840156 0.65365061 0.95108830 1 -1.244247 0.000307 -0.325979 -0.212111 0.000247 3.533086 0.0
215
+ N N181 1 0.63612005 0.15556999 0.03131855 1 -1.159556 0.00185 -0.233406 -0.233526 0.002585 3.567707 0.004
216
+ N N182 1 0.36387639 0.84442152 0.96868642 1 -1.160205 0.001851 -0.233337 -0.233557 0.002586 3.567739 0.004
217
+ O O183 1 0.99765741 0.33405716 0.13295224 1 -1.160372 -9e-06 -0.31562 -0.537315 5e-06 2.288754 0.0
218
+ O O184 1 0.00231638 0.66597460 0.86707566 1 -1.159626 -9e-06 -0.315688 -0.537377 5e-06 2.288947 0.0
219
+ O O185 1 0.12803054 0.44090228 0.05765408 1 -1.186021 -5.7e-05 -0.313994 -0.564539 -4.5e-05 2.39623 0.0
220
+ O O186 1 0.87199466 0.55908599 0.94233184 1 -1.185601 -5.7e-05 -0.314098 -0.56462 -4.5e-05 2.396112 0.0
221
+ O O187 1 0.96052791 0.62191005 0.06044784 1 -1.185726 -1.7e-05 -0.3205 -0.568307 -1e-05 2.360468 0.0
222
+ O O188 1 0.03948284 0.37808048 0.93957383 1 -1.184858 -1.7e-05 -0.320599 -0.568241 -1e-05 2.360266 0.0
223
+ O O189 1 0.83021560 0.51472135 0.13267944 1 -1.154088 -2.7e-05 -0.321636 -0.536848 -1e-05 2.286182 0.0
224
+ O O190 1 0.16977223 0.48529360 0.86730666 1 -1.154596 -2.7e-05 -0.321508 -0.536693 -1e-05 2.286501 0.0
225
+ O O191 1 0.76195620 0.01299865 0.07282206 1 -1.114452 -0.028471 -0.262844 -0.435601 -0.028253 2.170689 -0.024
226
+ O O192 1 0.23804862 0.98700534 0.92717945 1 -1.113993 -0.028505 -0.262893 -0.435748 -0.028287 2.170016 -0.024
227
+ O O193 1 0.50553021 0.29712531 0.99828540 1 -1.107124 -0.02684 -0.279404 -0.44996 -0.026458 2.114735 -0.022
228
+ O O194 1 0.49448072 0.70286599 0.00169741 1 -1.107035 -0.026825 -0.279391 -0.450047 -0.026445 2.114636 -0.022
qmof_database/relaxed_structures/qmof-785cf78.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C6S2(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.78106895
5
+ _cell_length_b 8.11695027
6
+ _cell_length_c 10.97186245
7
+ _cell_angle_alpha 89.72292505
8
+ _cell_angle_beta 101.83602875
9
+ _cell_angle_gamma 102.53487938
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C6S2(NO)4
12
+ _chemical_formula_sum 'Zn2 H20 C12 S4 N8 O8'
13
+ _cell_volume 661.49589238
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 0.39902298 0.86757487 0.26625148 1 0 0.875627 0 2.020066 0 0 0.715352 0 2.498091 0 0 0.759227 0 2.447025 0 0 0.539277 0.684976 0 2.533075 0
49
+ Zn Zn1 1 0.60097935 0.13243313 0.73374975 1 0 0.875601 0 2.020119 0 0 0.715325 0 2.498172 0 0 0.759189 0 2.447101 0 0 0.539269 0.684956 0 2.533163 0
50
+ H H2 1 0.12115208 0.13910346 0.85106023 1 0 0.354493 0 0.871386 0 0 0.337974 0 0.931391 0 0 0.345338 0 0.925591 0 0 0.313106 0.332879 0 0.935307 0
51
+ H H3 1 0.87884647 0.86089198 0.14893490 1 0 0.354483 0 0.871483 0 0 0.337982 0 0.931457 0 0 0.345346 0 0.925656 0 0 0.313146 0.332885 0 0.935372 0
52
+ H H4 1 0.11772031 0.25511120 0.98558931 1 0 0.346717 0 0.85227 0 0 0.338086 0 0.896458 0 0 0.344279 0 0.892442 0 0 0.324306 0.333809 0 0.899219 0
53
+ H H5 1 0.88227553 0.74489042 0.01440545 1 0 0.346712 0 0.852275 0 0 0.338103 0 0.896435 0 0 0.344295 0 0.89242 0 0 0.324314 0.333827 0 0.899195 0
54
+ H H6 1 0.25835471 0.92668768 0.86472951 1 0 0.352298 0 0.914016 0 0 0.332462 0 0.978524 0 0 0.34171 0 0.969679 0 0 0.300905 0.325811 0 0.98492 0
55
+ H H7 1 0.74164692 0.07331028 0.13527065 1 0 0.352336 0 0.914033 0 0 0.332517 0 0.978506 0 0 0.341767 0 0.969661 0 0 0.300938 0.325865 0 0.984902 0
56
+ H H8 1 0.35089049 0.84988700 0.01119401 1 0 0.344635 0 0.939897 0 0 0.321984 0 1.008489 0 0 0.330756 0 1.000692 0 0 0.295669 0.315874 0 1.013915 0
57
+ H H9 1 0.64910893 0.15011330 0.98881130 1 0 0.34463 0 0.939894 0 0 0.322003 0 1.008455 0 0 0.330777 0 1.000656 0 0 0.295697 0.315894 0 1.013881 0
58
+ H H10 1 0.46712689 0.61812824 0.62087106 1 0 0.349581 0 0.893858 0 0 0.331726 0 0.954378 0 0 0.339686 0 0.947917 0 0 0.304665 0.326101 0 0.959025 0
59
+ H H11 1 0.53287735 0.38187610 0.37912862 1 0 0.349637 0 0.893873 0 0 0.33175 0 0.954418 0 0 0.339709 0 0.94796 0 0 0.304669 0.326124 0 0.959066 0
60
+ H H12 1 0.49443441 0.78317166 0.51381520 1 0 0.350832 0 0.90957 0 0 0.329096 0 0.975977 0 0 0.337433 0 0.968942 0 0 0.30099 0.323175 0 0.981072 0
61
+ H H13 1 0.50556955 0.21683138 0.48618625 1 0 0.350863 0 0.909587 0 0 0.329111 0 0.975998 0 0 0.337446 0 0.968966 0 0 0.301005 0.323194 0 0.98109 0
62
+ H H14 1 0.23705027 0.39771801 0.58351741 1 0 0.356969 0 0.893383 0 0 0.338353 0 0.955906 0 0 0.346041 0 0.949452 0 0 0.30741 0.33307 0 0.960307 0
63
+ H H15 1 0.76295284 0.60228747 0.41648575 1 0 0.356809 0 0.893556 0 0 0.338222 0 0.956029 0 0 0.345911 0 0.949577 0 0 0.307368 0.332941 0 0.960418 0
64
+ H H16 1 0.06696871 0.38133523 0.44712449 1 0 0.344608 0 0.86666 0 0 0.333017 0 0.916576 0 0 0.338909 0 0.912898 0 0 0.317166 0.328911 0 0.919165 0
65
+ H H17 1 0.93303152 0.61866893 0.55287732 1 0 0.344571 0 0.866696 0 0 0.332969 0 0.916631 0 0 0.338867 0 0.912945 0 0 0.317159 0.328862 0 0.91922 0
66
+ H H18 1 0.59712961 0.38714596 0.09112529 1 0 0.118014 0 0.946855 0 0 0.128491 0 1.004731 0 0 0.132356 0 1.002394 0 0 0.105102 0.125665 0 1.006627 0
67
+ H H19 1 0.40285486 0.61285149 0.90887048 1 0 0.118004 0 0.946861 0 0 0.128491 0 1.004711 0 0 0.132353 0 1.002378 0 0 0.105093 0.125666 0 1.006608 0
68
+ H H20 1 0.87460018 0.96080412 0.59350255 1 0 0.112409 0 0.968224 0 0 0.115629 0 1.040519 0 0 0.120081 0 1.037417 0 0 0.095079 0.1122 0 1.043324 0
69
+ H H21 1 0.12540918 0.03919288 0.40649603 1 0 0.112395 0 0.96834 0 0 0.115622 0 1.040616 0 0 0.120073 0 1.037514 0 0 0.09509 0.112191 0 1.04342 0
70
+ C C22 1 0.23871627 0.05489520 0.01687200 1 0 0.610547 0 3.831936 0 0 0.564107 0 4.135441 0 0 0.592526 0 4.140348 0 0 0.251903 0.545075 0 4.131282 0
71
+ C C23 1 0.76128349 0.94510648 0.98312699 1 0 0.610497 0 3.832234 0 0 0.56412 0 4.135679 0 0 0.592544 0 4.140586 0 0 0.251941 0.545086 0 4.131516 0
72
+ C C24 1 0.26844842 0.59353144 0.46595942 1 0 0.6115 0 3.82696 0 0 0.56839 0 4.122496 0 0 0.59717 0 4.125712 0 0 0.252274 0.549073 0 4.119547 0
73
+ C C25 1 0.73155481 0.40646784 0.53404008 1 0 0.611465 0 3.827049 0 0 0.568354 0 4.122577 0 0 0.597134 0 4.125794 0 0 0.252273 0.549037 0 4.119625 0
74
+ C C26 1 0.51921366 0.60494481 0.16212037 1 0 0.691375 0 3.901322 0 0 0.641164 0 4.19663 0 0 0.675884 0 4.187125 0 0 0.205653 0.617911 0 4.2019 0
75
+ C C27 1 0.48077579 0.39505148 0.83787978 1 0 0.691195 0 3.901512 0 0 0.640984 0 4.196805 0 0 0.675703 0 4.187303 0 0 0.205549 0.617734 0 4.202074 0
76
+ C C28 1 0.53221432 0.49078838 0.06060296 1 0 -0.167729 0 3.675463 0 0 -0.189941 0 3.93621 0 0 -0.19473 0 3.949414 0 0 -0.0894 -0.186971 0 3.927546 0
77
+ C C29 1 0.46777277 0.50920912 0.93939502 1 0 -0.167687 0 3.675509 0 0 -0.18988 0 3.936235 0 0 -0.19467 0 3.949444 0 0 -0.089409 -0.186914 0 3.927573 0
78
+ C C30 1 0.76769724 0.97231743 0.39043712 1 0 0.690677 0 3.889011 0 0 0.642152 0 4.180387 0 0 0.677005 0 4.170908 0 0 0.204547 0.618624 0 4.185922 0
79
+ C C31 1 0.23230681 0.02767938 0.60956158 1 0 0.690688 0 3.888979 0 0 0.642067 0 4.180473 0 0 0.676917 0 4.170998 0 0 0.204503 0.61856 0 4.185993 0
80
+ C C32 1 0.91289796 0.98302115 0.50357993 1 0 -0.173795 0 3.680785 0 0 -0.1924 0 3.93597 0 0 -0.197998 0 3.950716 0 0 -0.091261 -0.188735 0 3.92615 0
81
+ C C33 1 0.08710637 0.01697697 0.49641700 1 0 -0.17389 0 3.68091 0 0 -0.192455 0 3.936101 0 0 -0.198052 0 3.950849 0 0 -0.091325 -0.188793 0 3.926273 0
82
+ S S34 1 0.29596872 0.09805544 0.17584229 1 0 -0.45648 0 1.981091 0 0 -0.422528 0 2.330871 0 0 -0.440862 0 2.314895 0 0 -0.18691 -0.410035 0 2.341902 0
83
+ S S35 1 0.70402581 0.90194614 0.82415226 1 0 -0.456466 0 1.980983 0 0 -0.422535 0 2.330749 0 0 -0.440861 0 2.314759 0 0 -0.186944 -0.410043 0 2.341779 0
84
+ S S36 1 0.16820442 0.67544423 0.33142133 1 0 -0.481477 0 1.996663 0 0 -0.449499 0 2.336181 0 0 -0.469002 0 2.322004 0 0 -0.20693 -0.436106 0 2.345545 0
85
+ S S37 1 0.83179955 0.32455882 0.66857921 1 0 -0.481481 0 1.99668 0 0 -0.449489 0 2.336164 0 0 -0.468992 0 2.321987 0 0 -0.206949 -0.436097 0 2.345528 0
86
+ N N38 1 0.15127071 0.15812889 0.94563400 1 0 -0.661803 0 3.106636 0 0 -0.617943 0 3.335159 0 0 -0.639445 0 3.332811 0 0 -0.561067 -0.603207 0 3.336285 0
87
+ N N39 1 0.84872856 0.84187028 0.05436399 1 0 -0.661753 0 3.106796 0 0 -0.617946 0 3.335322 0 0 -0.639446 0 3.332968 0 0 -0.561107 -0.603209 0 3.336446 0
88
+ N N40 1 0.27715222 0.92705315 0.96054185 1 0 -0.68098 0 3.106376 0 0 -0.636001 0 3.338178 0 0 -0.657745 0 3.33217 0 0 -0.570593 -0.621175 0 3.342174 0
89
+ N N41 1 0.72284758 0.07294222 0.03945894 1 0 -0.680994 0 3.106637 0 0 -0.636071 0 3.338416 0 0 -0.657826 0 3.332408 0 0 -0.570689 -0.621247 0 3.342413 0
90
+ N N42 1 0.42094828 0.67354489 0.54023840 1 0 -0.659373 0 3.09885 0 0 -0.612575 0 3.326526 0 0 -0.634632 0 3.322634 0 0 -0.564695 -0.597642 0 3.329178 0
91
+ N N43 1 0.57905279 0.32645681 0.45976170 1 0 -0.659493 0 3.098981 0 0 -0.61263 0 3.326683 0 0 -0.634685 0 3.322789 0 0 -0.56472 -0.597697 0 3.329334 0
92
+ N N44 1 0.18519397 0.44337644 0.50010750 1 0 -0.677289 0 3.111204 0 0 -0.634935 0 3.341325 0 0 -0.655801 0 3.337835 0 0 -0.56956 -0.620733 0 3.343366 0
93
+ N N45 1 0.81480707 0.55662522 0.49989533 1 0 -0.677047 0 3.111361 0 0 -0.634701 0 3.341518 0 0 -0.655576 0 3.338021 0 0 -0.569498 -0.6205 0 3.343555 0
94
+ O O46 1 0.45080359 0.73453205 0.12978949 1 0 -0.65299 0 2.149021 0 0 -0.567803 0 2.408706 0 0 -0.598536 0 2.396213 0 0 -0.325807 -0.546386 0 2.416275 0
95
+ O O47 1 0.54919453 0.26546824 0.87021380 1 0 -0.652897 0 2.148937 0 0 -0.567746 0 2.408664 0 0 -0.598477 0 2.396164 0 0 -0.325777 -0.546327 0 2.416232 0
96
+ O O48 1 0.57377954 0.57160352 0.27337750 1 0 -0.631666 0 1.973101 0 0 -0.5818 0 2.201244 0 0 -0.604589 0 2.191668 0 0 -0.315254 -0.566051 0 2.207243 0
97
+ O O49 1 0.42622051 0.42839312 0.72662333 1 0 -0.631582 0 1.973253 0 0 -0.581689 0 2.201374 0 0 -0.604479 0 2.191797 0 0 -0.315165 -0.565939 0 2.207375 0
98
+ O O50 1 0.60501195 0.93447632 0.41047302 1 0 -0.641237 0 2.108946 0 0 -0.557729 0 2.376207 0 0 -0.587263 0 2.3608 0 0 -0.321578 -0.53717 0 2.386171 0
99
+ O O51 1 0.39499490 0.06552806 0.58952887 1 0 -0.641237 0 2.108917 0 0 -0.557699 0 2.376249 0 0 -0.587222 0 2.36083 0 0 -0.321539 -0.537175 0 2.386238 0
100
+ O O52 1 0.80631142 0.99780973 0.28542999 1 0 -0.625434 0 1.973214 0 0 -0.574847 0 2.197891 0 0 -0.597815 0 2.187485 0 0 -0.314969 -0.558955 0 2.204546 0
101
+ O O53 1 0.19368737 0.00218696 0.71456609 1 0 -0.625387 0 1.973231 0 0 -0.574759 0 2.197961 0 0 -0.597729 0 2.187561 0 0 -0.31492 -0.558867 0 2.204605 0
qmof_database/relaxed_structures/qmof-7c7b32d.cif ADDED
@@ -0,0 +1,126 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4P3H13C9(NO2)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.62573363
5
+ _cell_length_b 9.85963418
6
+ _cell_length_c 12.30429110
7
+ _cell_angle_alpha 76.57657114
8
+ _cell_angle_beta 77.39083607
9
+ _cell_angle_gamma 68.17246680
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4P3H13C9(NO2)6
12
+ _chemical_formula_sum 'Zn8 P6 H26 C18 N12 O24'
13
+ _cell_volume 1043.09440150
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Zn Zn0 1 0.13694626 0.72590711 0.63505455 1 0 0.725099 0.847128 0 2.400918 0
34
+ Zn Zn1 1 0.86305137 0.27409504 0.36494658 1 0 0.725106 0.84712 0 2.400934 0
35
+ Zn Zn2 1 0.14697350 0.29906812 0.07367964 1 0 0.727449 0.990213 0 2.233476 0
36
+ Zn Zn3 1 0.85302703 0.70093182 0.92632222 1 0 0.727428 0.990159 0 2.233533 0
37
+ Zn Zn4 1 0.01329308 0.81717094 0.10415946 1 0 0.714488 1.052664 0 2.280406 0
38
+ Zn Zn5 1 0.98670997 0.18282791 0.89584055 1 0 0.714493 1.052664 0 2.280384 0
39
+ Zn Zn6 1 0.34092297 0.52337007 0.90410774 1 0 0.718169 1.068784 0 2.297603 0
40
+ Zn Zn7 1 0.65908047 0.47662768 0.09589158 1 0 0.718197 1.068806 0 2.297556 0
41
+ P P8 1 0.11215350 0.44681433 0.81184450 1 0 0.385228 1.50541 0 5.514781 0
42
+ P P9 1 0.88784665 0.55318672 0.18815641 1 0 0.385185 1.505345 0 5.514825 0
43
+ P P10 1 0.10867203 0.84393132 0.84651224 1 0 0.382347 1.520186 0 5.520475 0
44
+ P P11 1 0.89132996 0.15606754 0.15348713 1 0 0.382345 1.520043 0 5.520619 0
45
+ P P12 1 0.32323667 0.59045285 0.15670204 1 0 0.402721 1.530037 0 5.468232 0
46
+ P P13 1 0.67676706 0.40954712 0.84329684 1 0 0.402634 1.529909 0 5.468433 0
47
+ H H14 1 0.17176161 0.47448603 0.24475794 1 0 0.308635 0.392843 0 0.941808 0
48
+ H H15 1 0.82824105 0.52551392 0.75524274 1 0 0.308643 0.39286 0 0.941794 0
49
+ H H16 1 0.60560213 0.60702776 0.34718563 1 0 0.316996 0.299277 0 0.959606 0
50
+ H H17 1 0.39439272 0.39297332 0.65281210 1 0 0.316986 0.299309 0 0.959556 0
51
+ H H18 1 0.84505655 0.77794935 0.32385902 1 0 0.313795 0.296934 0 0.982736 0
52
+ H H19 1 0.15494399 0.22205061 0.67614039 1 0 0.313811 0.296962 0 0.982713 0
53
+ H H20 1 0.68559492 0.02437797 0.14232599 1 0 0.313478 0.293778 0 0.970456 0
54
+ H H21 1 0.31440774 0.97562198 0.85767470 1 0 0.313465 0.293661 0 0.970671 0
55
+ H H22 1 0.31407556 0.69377401 0.37822527 1 0 0.138886 0.102658 0 1.010486 0
56
+ H H23 1 0.68592025 0.30623038 0.62177332 1 0 0.13888 0.102641 0 1.010506 0
57
+ H H24 1 0.70616290 0.62727709 0.51345908 1 0 0.121591 0.118858 0 1.023905 0
58
+ H H25 1 0.29383387 0.37271843 0.48654013 1 0 0.121585 0.118842 0 1.023906 0
59
+ H H26 1 0.45305653 0.71762751 0.67457559 1 0 0.118259 0.123412 0 1.028787 0
60
+ H H27 1 0.54694054 0.28237024 0.32542236 1 0 0.118301 0.123464 0 1.028765 0
61
+ H H28 1 0.07948565 0.63522011 0.41063803 1 0 0.132919 0.098688 0 1.03536 0
62
+ H H29 1 0.92051305 0.36478204 0.58936374 1 0 0.132912 0.098666 0 1.035385 0
63
+ H H30 1 0.65922337 0.98296250 0.43934834 1 0 0.123667 0.1182 0 1.010587 0
64
+ H H31 1 0.34077283 0.01704079 0.56064957 1 0 0.123676 0.118209 0 1.010602 0
65
+ H H32 1 0.80596777 0.94904233 0.62150707 1 0 0.120855 0.122928 0 1.007966 0
66
+ H H33 1 0.19403123 0.05096207 0.37849181 1 0 0.120852 0.122948 0 1.007996 0
67
+ H H34 1 0.47833528 0.27427710 0.10445821 1 0 0.13408 0.110801 0 1.049289 0
68
+ H H35 1 0.52166497 0.72572065 0.89554083 1 0 0.134081 0.110804 0 1.0493 0
69
+ H H36 1 0.58271599 0.80832199 0.16878550 1 0 0.118268 0.117921 0 1.041279 0
70
+ H H37 1 0.41728482 0.19168014 0.83121835 1 0 0.11826 0.117892 0 1.041327 0
71
+ H H38 1 0.28306370 0.94281612 0.13875738 1 0 0.116008 0.131136 0 1.032643 0
72
+ H H39 1 0.71693652 0.05718157 0.86124819 1 0 0.116 0.131108 0 1.032646 0
73
+ C C40 1 0.38334803 0.69116134 0.43772344 1 0 0.145537 0.150991 0 3.924635 0
74
+ C C41 1 0.61664749 0.30884084 0.56227479 1 0 0.145579 0.151022 0 3.924746 0
75
+ C C42 1 0.58713216 0.65778910 0.50978124 1 0 -0.000514 -0.048892 0 3.953665 0
76
+ C C43 1 0.41286453 0.34220976 0.49021657 1 0 -0.000558 -0.048906 0 3.953665 0
77
+ C C44 1 0.46207819 0.70291192 0.58848146 1 0 -0.006705 -0.03953 0 3.975547 0
78
+ C C45 1 0.53791917 0.29708805 0.41151604 1 0 -0.006716 -0.039581 0 3.975415 0
79
+ C C46 1 0.98601899 0.72326108 0.44644060 1 0 0.14025 0.139305 0 3.929357 0
80
+ C C47 1 0.01397933 0.27674220 0.55355858 1 0 0.140299 0.139399 0 3.929284 0
81
+ C C48 1 0.76685194 0.90598081 0.46211563 1 0 0.005797 -0.04222 0 3.948798 0
82
+ C C49 1 0.23314250 0.09402132 0.53788684 1 0 0.005776 -0.042232 0 3.948878 0
83
+ C C50 1 0.83969898 0.88893165 0.55133966 1 0 -2.9e-05 -0.027799 0 3.953078 0
84
+ C C51 1 0.16029750 0.11107385 0.44865943 1 0 -5.1e-05 -0.027855 0 3.953185 0
85
+ C C52 1 0.46459489 0.16712093 0.11874446 1 0 0.142767 0.157598 0 3.903096 0
86
+ C C53 1 0.53540458 0.83287903 0.88125513 1 0 0.142775 0.157621 0 3.903047 0
87
+ C C54 1 0.51549040 0.92444849 0.15291363 1 0 -0.002595 -0.048183 0 3.93126 0
88
+ C C55 1 0.48451120 0.07555146 0.84708723 1 0 -0.002636 -0.048277 0 3.931209 0
89
+ C C56 1 0.36667928 0.99286155 0.13734596 1 0 -0.007591 -0.039935 0 3.971309 0
90
+ C C57 1 0.63332201 0.00713614 0.86265861 1 0 -0.007568 -0.039821 0 3.97114 0
91
+ N N58 1 0.33514147 0.72328596 0.54238329 1 0 -0.369933 -0.323129 0 3.618656 0
92
+ N N59 1 0.66485511 0.27671622 0.45761557 1 0 -0.369958 -0.323159 0 3.618723 0
93
+ N N60 1 0.53517265 0.65180518 0.41577928 1 0 -0.376631 -0.197339 0 3.681648 0
94
+ N N61 1 0.46482297 0.34819367 0.58421953 1 0 -0.376604 -0.197296 0 3.681675 0
95
+ N N62 1 0.97661103 0.77420964 0.54043060 1 0 -0.366422 -0.304894 0 3.6071 0
96
+ N N63 1 0.02338623 0.22579363 0.45956877 1 0 -0.366393 -0.304898 0 3.607267 0
97
+ N N64 1 0.86063047 0.80067757 0.39783136 1 0 -0.376608 -0.198075 0 3.691802 0
98
+ N N65 1 0.13936862 0.19932349 0.60216810 1 0 -0.376655 -0.198135 0 3.691916 0
99
+ N N66 1 0.33627435 0.14495000 0.11590945 1 0 -0.368923 -0.340225 0 3.615809 0
100
+ N N67 1 0.66372734 0.85504661 0.88409281 1 0 -0.36893 -0.340251 0 3.615811 0
101
+ N N68 1 0.57425068 0.03600312 0.14129799 1 0 -0.373747 -0.192273 0 3.665308 0
102
+ N N69 1 0.42575015 0.96399905 0.85870261 1 0 -0.373709 -0.192146 0 3.665507 0
103
+ O O70 1 0.20839383 0.51075366 0.71051732 1 0 -0.376307 -0.780474 0 2.318876 0
104
+ O O71 1 0.79160776 0.48924629 0.28948355 1 0 -0.376326 -0.780436 0 2.318886 0
105
+ O O72 1 0.03782066 0.86713078 0.74018169 1 0 -0.389532 -0.769785 0 2.258693 0
106
+ O O73 1 0.96217988 0.13286917 0.25981854 1 0 -0.389564 -0.769782 0 2.258705 0
107
+ O O74 1 0.18334613 0.42476136 0.92125881 1 0 -0.380056 -0.809709 0 2.440022 0
108
+ O O75 1 0.81665548 0.57523860 0.07874042 1 0 -0.380046 -0.809668 0 2.440033 0
109
+ O O76 1 0.00061080 0.78829719 0.95066524 1 0 -0.385042 -0.819225 0 2.432446 0
110
+ O O77 1 0.99939186 0.21170276 0.04933544 1 0 -0.385051 -0.819198 0 2.432469 0
111
+ O O78 1 0.94670963 0.55492779 0.82397030 1 0 -0.376099 -0.799047 0 2.37461 0
112
+ O O79 1 0.05329090 0.44507215 0.17603074 1 0 -0.376077 -0.799056 0 2.3746 0
113
+ O O80 1 0.11644355 0.29397407 0.79667721 1 0 -0.380671 -0.789604 0 2.314511 0
114
+ O O81 1 0.88355912 0.70602591 0.20332103 1 0 -0.380659 -0.78961 0 2.314575 0
115
+ O O82 1 0.12014928 0.98725261 0.86873459 1 0 -0.382761 -0.793843 0 2.336028 0
116
+ O O83 1 0.87985377 0.01274623 0.13126623 1 0 -0.382762 -0.793845 0 2.336056 0
117
+ O O84 1 0.21782022 0.75245051 0.13242873 1 0 -0.385255 -0.79968 0 2.309269 0
118
+ O O85 1 0.78218283 0.24754834 0.86757128 1 0 -0.385269 -0.799688 0 2.309302 0
119
+ O O86 1 0.47298103 0.58731941 0.18388197 1 0 -0.382823 -0.776851 0 2.222825 0
120
+ O O87 1 0.52702385 0.41267722 0.81611895 1 0 -0.382769 -0.776787 0 2.222767 0
121
+ O O88 1 0.27017485 0.73048973 0.83838327 1 0 -0.388429 -0.81313 0 2.335743 0
122
+ O O89 1 0.72982646 0.26950800 0.16161722 1 0 -0.388445 -0.813093 0 2.335739 0
123
+ O O90 1 0.34774758 0.49975466 0.06414556 1 0 -0.388881 -0.838903 0 2.42075 0
124
+ O O91 1 0.65225441 0.50024419 0.93585381 1 0 -0.388877 -0.838897 0 2.420804 0
125
+ O O92 1 0.24596316 0.50735891 0.26874245 1 0 -0.401698 -0.696935 0 2.186315 0
126
+ O O93 1 0.75404018 0.49264216 0.73125629 1 0 -0.401682 -0.696909 0 2.186349 0
qmof_database/relaxed_structures/qmof-7cd9ebc.cif ADDED
@@ -0,0 +1,425 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_DyH12C24(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.88195167
5
+ _cell_length_b 21.91565417
6
+ _cell_length_c 29.02030910
7
+ _cell_angle_alpha 89.99860807
8
+ _cell_angle_beta 103.36252960
9
+ _cell_angle_gamma 90.01241115
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural DyH12C24(NO)6
12
+ _chemical_formula_sum 'Dy8 H96 C192 N48 O48'
13
+ _cell_volume 9208.66576270
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
+ Dy Dy0 1 0.67572923 0.24771892 0.76557851 1 2.163214 -6.9e-05 1.555672 2.071619 -0.000247 2.216814 0.0
35
+ Dy Dy1 1 0.09226729 0.73786139 0.26651630 1 2.165229 0.001731 1.54677 2.068871 0.002396 2.169407 0.002
36
+ Dy Dy2 1 0.82455392 0.74765739 0.23465167 1 2.163805 0.000766 1.554902 2.07225 0.001171 2.213786 0.001
37
+ Dy Dy3 1 0.40786224 0.23788978 0.73336174 1 2.166467 0.000249 1.545271 2.069687 0.000447 2.165395 0.0
38
+ Dy Dy4 1 0.32431788 0.75230023 0.23437509 1 2.163589 -6.1e-05 1.555876 2.071829 -0.000239 2.217328 0.0
39
+ Dy Dy5 1 0.90794076 0.26211945 0.73340608 1 2.165631 0.000259 1.545812 2.069759 0.000459 2.166458 0.0
40
+ Dy Dy6 1 0.17570792 0.25232436 0.76553105 1 2.163711 -9.2e-05 1.55591 2.071701 -0.000288 2.217539 0.0
41
+ Dy Dy7 1 0.59199079 0.76203901 0.26657643 1 2.166171 0.000274 1.545869 2.069815 0.000478 2.166715 0.0
42
+ H H8 1 0.17378797 0.83322727 0.08644758 1 0.097452 0.000406 0.112183 0.116214 0.001186 0.995871 0.0
43
+ H H9 1 0.04333315 0.87035514 0.02238764 1 0.166784 0.000131 0.111644 0.123942 0.00053 1.039281 0.002
44
+ H H10 1 0.85430729 0.76220691 0.08176931 1 0.127995 0.001035 0.116637 0.12467 0.001826 0.983423 0.002
45
+ H H11 1 0.98457654 0.72702785 0.14615835 1 0.131221 0.000608 0.110937 0.11948 0.001532 1.049476 0.0
46
+ H H12 1 0.85327646 0.01069961 0.85141969 1 0.118513 0.000383 0.10666 0.115144 0.000135 1.040801 -0.001
47
+ H H13 1 0.87911707 0.08963049 0.79452965 1 0.102059 0.00012 0.105571 0.110994 -0.000702 1.01684 0.0
48
+ H H14 1 0.16546442 0.10362779 0.86708734 1 0.129805 -0.000278 0.117365 0.127493 -0.001302 0.975055 0.0
49
+ H H15 1 0.14048669 0.02449709 0.92538329 1 0.102922 -0.000992 0.114913 0.122534 -0.001912 0.976112 -0.002
50
+ H H16 1 0.52151392 0.94425094 0.83842752 1 0.106163 -0.000785 0.118113 0.124908 -0.001722 0.974726 -0.002
51
+ H H17 1 0.45232789 0.03133531 0.78518544 1 0.105022 -0.000221 0.116168 0.125812 -0.001219 0.979013 0.001
52
+ H H18 1 0.67167278 0.14899591 0.85808805 1 0.113201 -0.000281 0.112747 0.120122 -0.0011 1.038862 0.0
53
+ H H19 1 0.74163926 0.06322775 0.91027745 1 0.113757 -0.000578 0.110673 0.117508 -0.001005 1.013953 -0.001
54
+ H H20 1 0.42695284 0.33334537 0.58994072 1 0.104311 0.000452 0.111818 0.116783 0.001255 0.9944 0.0
55
+ H H21 1 0.48947210 0.36566224 0.52131880 1 0.168577 0.000375 0.112192 0.124453 0.000983 1.044805 0.002
56
+ H H22 1 0.73049034 0.25306517 0.57354840 1 0.116587 0.001007 0.117588 0.125375 0.001977 0.975845 0.002
57
+ H H23 1 0.66763273 0.22181645 0.64246099 1 0.119693 0.000485 0.111983 0.119555 0.001403 1.025375 0.0
58
+ H H24 1 0.66557658 0.55816009 0.40473555 1 0.120407 -0.00059 0.111265 0.118212 -0.00098 1.013158 -0.001
59
+ H H25 1 0.67694822 0.64645026 0.35259081 1 0.145649 -0.00018 0.1137 0.126468 -0.001108 1.033166 0.0
60
+ H H26 1 0.81818166 0.53473413 0.26936755 1 0.100841 -0.000151 0.11314 0.121604 -0.001055 0.987476 0.001
61
+ H H27 1 0.80819920 0.44512626 0.32229868 1 0.079572 -0.000614 0.118684 0.124902 -0.00168 0.97392 -0.002
62
+ H H28 1 0.49549472 0.50888864 0.35091260 1 0.129369 0.000228 0.107285 0.11635 3e-05 1.034842 -0.001
63
+ H H29 1 0.40994226 0.59067218 0.29926315 1 0.080575 -0.000269 0.112952 0.122271 -0.001136 0.983315 0.0
64
+ H H30 1 0.21513114 0.60438492 0.38766833 1 0.121718 -0.000363 0.117267 0.128442 -0.001345 0.974091 0.0
65
+ H H31 1 0.30099326 0.52231984 0.44063465 1 0.093914 -0.000773 0.11355 0.121233 -0.001732 0.977891 -0.002
66
+ H H32 1 0.32619452 0.33316297 0.91348434 1 0.096449 0.000407 0.112069 0.116037 0.001187 0.996149 0.0
67
+ H H33 1 0.45660829 0.37027609 0.97757629 1 0.168451 0.000141 0.111412 0.123422 0.000526 1.039638 0.002
68
+ H H34 1 0.64567541 0.26219019 0.91821340 1 0.128808 0.001039 0.116448 0.124321 0.001824 0.98351 0.002
69
+ H H35 1 0.51542367 0.22701360 0.85379537 1 0.129276 0.000611 0.110893 0.119401 0.001533 1.049655 0.0
70
+ H H36 1 0.64665989 0.51068079 0.14855247 1 0.118679 0.000382 0.106627 0.115017 0.000138 1.040792 -0.001
71
+ H H37 1 0.62080435 0.58961697 0.20543414 1 0.102709 0.000125 0.105582 0.110825 -0.000697 1.016771 0.0
72
+ H H38 1 0.33449477 0.60358016 0.13283739 1 0.133498 -0.00027 0.117366 0.127269 -0.001303 0.975239 0.0
73
+ H H39 1 0.35946458 0.52443724 0.07454264 1 0.101087 -0.000975 0.114842 0.122325 -0.00191 0.975897 -0.002
74
+ H H40 1 0.97841022 0.44424754 0.16156077 1 0.105656 -0.00079 0.118014 0.124652 -0.001722 0.974575 -0.002
75
+ H H41 1 0.04762147 0.53136726 0.21478356 1 0.106559 -0.000216 0.116181 0.125965 -0.001221 0.978727 0.001
76
+ H H42 1 0.82830604 0.64898084 0.14189007 1 0.113827 -0.000278 0.112797 0.12027 -0.001099 1.03895 0.0
77
+ H H43 1 0.75833567 0.56318853 0.08968971 1 0.113957 -0.000561 0.110707 0.117619 -0.001 1.013988 -0.001
78
+ H H44 1 0.07418641 0.83289802 0.41034030 1 0.0957 -0.000198 0.11166 0.115483 -0.001182 0.994631 0.001
79
+ H H45 1 0.00987155 0.86704585 0.47784378 1 0.168192 0.000907 0.111643 0.12347 0.001179 1.04205 -0.001
80
+ H H46 1 0.76923147 0.75420627 0.42571263 1 0.106214 -0.000863 0.117679 0.125575 -0.001889 0.974619 -0.002
81
+ H H47 1 0.83337343 0.72163493 0.35753081 1 0.112283 0.000108 0.111599 0.118299 -0.000864 1.025754 0.0
82
+ H H48 1 0.83358736 0.05849599 0.59501458 1 0.12118 -0.000495 0.111072 0.11769 -0.000769 1.010402 -0.001
83
+ H H49 1 0.82261544 0.14670069 0.64726851 1 0.145968 -0.000143 0.113403 0.126334 -0.001017 1.033217 0.0
84
+ H H50 1 0.68310990 0.03464310 0.73109639 1 0.113662 -0.000101 0.113089 0.121006 -0.00104 0.987935 0.001
85
+ H H51 1 0.69294136 0.94507245 0.67814226 1 0.113425 -0.000762 0.118423 0.125021 -0.001648 0.973692 -0.002
86
+ H H52 1 0.00524471 0.00836427 0.64979833 1 0.129119 0.00055 0.107107 0.115717 0.000565 1.035417 -0.001
87
+ H H53 1 0.09025304 0.09084410 0.70082111 1 0.079011 -0.000257 0.112781 0.122013 -0.001102 0.98354 0.0
88
+ H H54 1 0.28411704 0.10447204 0.61189399 1 0.10797 -0.000363 0.11732 0.128687 -0.0013 0.974329 0.0
89
+ H H55 1 0.19894254 0.02148390 0.55967096 1 0.086093 -0.000726 0.113858 0.121715 -0.001712 0.975726 -0.002
90
+ H H56 1 0.82620113 0.16682610 0.91350604 1 0.096805 0.000406 0.112105 0.1161 0.001186 0.996059 0.0
91
+ H H57 1 0.95660622 0.12967997 0.97758454 1 0.167462 0.00013 0.111667 0.123845 0.000527 1.039123 0.002
92
+ H H58 1 0.14572944 0.23779034 0.91824233 1 0.127776 0.001029 0.116539 0.124357 0.001822 0.983799 0.002
93
+ H H59 1 0.01550303 0.27299130 0.85383459 1 0.130074 0.000608 0.11098 0.11949 0.001535 1.049824 0.0
94
+ H H60 1 0.14667050 0.98926661 0.14855925 1 0.119629 0.00038 0.106755 0.115253 0.000136 1.040649 -0.001
95
+ H H61 1 0.12083058 0.91033207 0.20544731 1 0.102256 0.000129 0.105645 0.110802 -0.000703 1.016911 0.0
96
+ H H62 1 0.83446250 0.89637127 0.13291644 1 0.131392 -0.000276 0.117292 0.127481 -0.001303 0.97524 0.0
97
+ H H63 1 0.85944299 0.97550471 0.07462254 1 0.102569 -0.000982 0.11485 0.122177 -0.001906 0.976388 -0.002
98
+ H H64 1 0.47845237 0.05576912 0.16156819 1 0.105773 -0.000784 0.118118 0.124847 -0.001723 0.974685 -0.002
99
+ H H65 1 0.54763012 0.96866148 0.21478929 1 0.105457 -0.00022 0.116074 0.125827 -0.00122 0.978848 0.001
100
+ H H66 1 0.32830389 0.85101183 0.14185927 1 0.113875 -0.000277 0.112632 0.119889 -0.0011 1.039177 0.0
101
+ H H67 1 0.25834569 0.93680235 0.08969049 1 0.114036 -0.000562 0.110756 0.117751 -0.001002 1.014002 -0.001
102
+ H H68 1 0.57298652 0.66663772 0.41003628 1 0.105326 0.00044 0.111765 0.116738 0.00121 0.99461 0.0
103
+ H H69 1 0.51049074 0.63432770 0.47866857 1 0.169676 0.000378 0.112193 0.124342 0.000989 1.045048 0.002
104
+ H H70 1 0.26946628 0.74693208 0.42645339 1 0.116133 0.000951 0.117659 0.125533 0.001834 0.97563 0.002
105
+ H H71 1 0.33228936 0.77816391 0.35753360 1 0.114607 0.00053 0.112131 0.120119 0.001408 1.025211 0.0
106
+ H H72 1 0.33441388 0.44181845 0.59528025 1 0.120733 -0.000596 0.111327 0.118297 -0.001 1.012907 -0.001
107
+ H H73 1 0.32304638 0.35353375 0.64742617 1 0.145758 -0.000188 0.113658 0.126382 -0.001067 1.033282 0.0
108
+ H H74 1 0.18180189 0.46525125 0.73064985 1 0.100976 -0.000152 0.113014 0.121444 -0.001058 0.987112 0.001
109
+ H H75 1 0.19178919 0.55485364 0.67771550 1 0.0799 -0.000617 0.118536 0.124684 -0.00168 0.973976 -0.002
110
+ H H76 1 0.50459519 0.49107941 0.64909880 1 0.129176 0.000227 0.107342 0.116185 3.1e-05 1.0348 -0.001
111
+ H H77 1 0.59017115 0.40928355 0.70071588 1 0.081096 -0.000275 0.112762 0.12219 -0.001136 0.983368 0.0
112
+ H H78 1 0.78491045 0.39562009 0.61226670 1 0.120489 -0.000378 0.117332 0.128587 -0.001356 0.974175 0.0
113
+ H H79 1 0.69904487 0.47772532 0.55934787 1 0.09321 -0.000759 0.113382 0.120746 -0.001726 0.977991 -0.002
114
+ H H80 1 0.67394511 0.66680417 0.08656845 1 0.095082 0.000408 0.111964 0.116003 0.001185 0.995529 0.0
115
+ H H81 1 0.54353963 0.62970930 0.02247094 1 0.168868 0.000148 0.111466 0.123677 0.000526 1.039311 0.002
116
+ H H82 1 0.35445526 0.73782212 0.08180077 1 0.129051 0.001043 0.116388 0.124297 0.001825 0.983249 0.002
117
+ H H83 1 0.48468835 0.77300738 0.14620762 1 0.129938 0.000615 0.110843 0.119286 0.001538 1.049795 0.0
118
+ H H84 1 0.35328500 0.48930413 0.85142174 1 0.118459 0.000389 0.106648 0.115095 0.000137 1.040862 -0.001
119
+ H H85 1 0.37909149 0.41036293 0.79453840 1 0.101675 0.000121 0.105604 0.111058 -0.000699 1.016718 0.0
120
+ H H86 1 0.66542526 0.39638285 0.86709700 1 0.130594 -0.000277 0.117491 0.127541 -0.001302 0.975091 0.0
121
+ H H87 1 0.64048930 0.47552578 0.92538991 1 0.10238 -0.000985 0.114875 0.12236 -0.001911 0.976108 -0.002
122
+ H H88 1 0.02156573 0.55573236 0.83846710 1 0.105692 -0.000788 0.117979 0.124716 -0.00172 0.974672 -0.002
123
+ H H89 1 0.95243254 0.46863410 0.78521015 1 0.10698 -0.000215 0.116213 0.125982 -0.001217 0.978943 0.001
124
+ H H90 1 0.17175556 0.35102873 0.85811591 1 0.160699 -0.000159 0.112754 0.120258 -0.001098 1.038688 0.0
125
+ H H91 1 0.24167620 0.43681054 0.91033035 1 0.113147 -0.000558 0.110681 0.117707 -0.001002 1.013871 -0.001
126
+ H H92 1 0.92673983 0.16689168 0.58986780 1 0.1059 0.000442 0.111621 0.116172 0.001246 0.995014 0.0
127
+ H H93 1 0.98924366 0.13448951 0.52126911 1 0.168982 0.000356 0.112114 0.124195 0.000934 1.045854 0.002
128
+ H H94 1 0.23053907 0.24687239 0.57355276 1 0.116253 0.001002 0.117771 0.125563 0.001983 0.975564 0.002
129
+ H H95 1 0.16765236 0.27825607 0.64241309 1 0.115454 0.000522 0.111912 0.119549 0.001411 1.025682 0.0
130
+ H H96 1 0.16535895 0.94168234 0.40460586 1 0.120157 -0.000579 0.111294 0.118207 -0.001048 1.013243 -0.001
131
+ H H97 1 0.17699593 0.85342657 0.35249007 1 0.144563 -8.3e-05 0.113456 0.126412 -0.000981 1.033711 0.0
132
+ H H98 1 0.31826799 0.96530176 0.26935479 1 0.100456 -0.000157 0.113147 0.121408 -0.001064 0.986953 0.001
133
+ H H99 1 0.30801730 0.05487375 0.32226404 1 0.080638 -0.000607 0.118607 0.124815 -0.001683 0.974164 -0.002
134
+ H H100 1 0.99524467 0.99080527 0.35118773 1 0.12918 0.000235 0.107155 0.115903 -2e-06 1.036038 -0.001
135
+ H H101 1 0.90968546 0.90895738 0.29959790 1 0.081676 -0.000276 0.112425 0.121118 -0.001129 0.984584 0.0
136
+ H H102 1 0.71403025 0.89603111 0.38760412 1 0.126046 -4e-05 0.117476 0.128898 -0.001017 0.974119 0.0
137
+ H H103 1 0.79974454 0.97824084 0.44043458 1 0.091957 -0.000621 0.113263 0.120516 -0.001684 0.977801 -0.002
138
+ C C104 1 0.16659324 0.76166621 0.15943740 1 1.512005 -0.016933 0.220373 0.61873 -0.016112 4.146584 -0.001
139
+ C C105 1 0.08753998 0.77837280 0.12043514 1 -0.099007 -0.186315 0.004727 -0.005185 -0.185378 3.907299 -0.112
140
+ C C106 1 0.10333890 0.81827524 0.08489360 1 -0.065217 0.042884 -0.072235 -0.078705 0.043533 3.953721 0.034
141
+ C C107 1 0.03157944 0.83905475 0.04945338 1 -0.027577 -0.141256 -0.068398 -0.124862 -0.138945 3.849672 -0.081
142
+ C C108 1 0.93851402 0.81938924 0.04778016 1 0.534079 0.012827 0.126375 0.247917 0.0157 4.021923 0.028
143
+ C C109 1 0.92492004 0.77678570 0.08319590 1 -0.074279 -0.161101 -0.05631 -0.104539 -0.159437 3.845653 -0.094
144
+ C C110 1 0.99742629 0.75734319 0.11878705 1 0.032244 0.046929 -0.079954 -0.09863 0.046681 3.957125 0.036
145
+ C C111 1 0.85376179 0.87968779 0.98226908 1 1.517671 -0.002406 0.339549 0.500652 -0.005421 4.092048 0.003
146
+ C C112 1 0.75655332 0.93868772 0.92792290 1 1.468529 -0.020123 0.339323 0.501438 -0.01502 4.117591 -0.022
147
+ C C113 1 0.91282554 0.94837210 0.93728742 1 1.5212 -0.016415 0.341376 0.516368 -0.009462 4.103444 -0.02
148
+ C C114 1 0.99507438 0.01296531 0.89377581 1 0.551705 -0.009464 0.123234 0.251305 -0.012041 4.028411 -0.026
149
+ C C115 1 0.92111298 0.03092709 0.85483881 1 -0.035034 0.149044 -0.075141 -0.136645 0.149747 3.876259 0.086
150
+ C C116 1 0.93582488 0.07477269 0.82322721 1 -0.033917 -0.04166 -0.079877 -0.085277 -0.041061 3.968739 -0.033
151
+ C C117 1 0.02341770 0.10175763 0.82766895 1 -0.016216 0.18787 0.001312 -0.012811 0.189805 3.89812 0.114
152
+ C C118 1 0.09806550 0.08266615 0.86422632 1 -0.044371 -0.044625 -0.075843 -0.087003 -0.044224 3.962733 -0.034
153
+ C C119 1 0.08445585 0.03929563 0.89630806 1 -0.070186 0.148717 -0.063464 -0.116807 0.148748 3.869913 0.087
154
+ C C120 1 0.03682134 0.15193195 0.79530876 1 1.551273 0.011352 0.23513 0.640972 0.010261 4.172736 -0.002
155
+ C C121 1 0.63747060 0.99692306 0.87688258 1 0.576193 -0.01648 0.126783 0.250224 -0.018637 4.046351 -0.031
156
+ C C122 1 0.55321416 0.98934383 0.84158906 1 -0.059765 0.147514 -0.063567 -0.124406 0.147982 3.884848 0.086
157
+ C C123 1 0.51566102 0.03697068 0.81251247 1 -0.036296 -0.042968 -0.07433 -0.088288 -0.042427 3.964484 -0.034
158
+ C C124 1 0.55888791 0.09470876 0.81810567 1 -0.024939 0.180689 0.005753 0.000347 0.182551 3.89494 0.109
159
+ C C125 1 0.63982992 0.10395869 0.85383517 1 -0.022199 -0.042541 -0.072283 -0.079327 -0.041841 3.936458 -0.033
160
+ C C126 1 0.67901047 0.05636911 0.88281344 1 -0.027836 0.146168 -0.06938 -0.132766 0.146608 3.875335 0.085
161
+ C C127 1 0.51542425 0.14491994 0.78673488 1 1.52242 0.015169 0.214904 0.605529 0.014433 4.162192 0.0
162
+ C C128 1 0.50354206 0.26237047 0.66153857 1 1.512021 -0.017256 0.222499 0.617737 -0.016422 4.150514 -0.001
163
+ C C129 1 0.54328493 0.27623858 0.62054029 1 -0.040702 -0.186082 0.005327 -0.007074 -0.185165 3.905598 -0.113
164
+ C C130 1 0.49334557 0.31631275 0.58576932 1 -0.05604 0.042958 -0.073043 -0.078466 0.043549 3.965076 0.034
165
+ C C131 1 0.52770020 0.33452981 0.54786834 1 -0.046347 -0.138467 -0.069902 -0.128609 -0.136284 3.862275 -0.079
166
+ C C132 1 0.61590332 0.31222222 0.54268679 1 0.534404 0.011817 0.127523 0.24959 0.014894 4.018079 0.028
167
+ C C133 1 0.66352500 0.26943202 0.57747891 1 -0.050966 -0.163741 -0.055953 -0.105614 -0.162543 3.838924 -0.096
168
+ C C134 1 0.62847773 0.25230726 0.61559685 1 -0.001628 0.048066 -0.076366 -0.091879 0.047913 3.948702 0.037
169
+ C C135 1 0.63251587 0.37140050 0.47512544 1 1.499037 -0.003655 0.340349 0.501832 -0.006905 4.088843 0.002
170
+ C C136 1 0.52888968 0.44202338 0.43551030 1 1.507068 -0.017 0.342568 0.516109 -0.009873 4.107219 -0.021
171
+ C C137 1 0.67225516 0.43347457 0.41993967 1 1.520911 -0.02192 0.339527 0.499481 -0.016811 4.115452 -0.024
172
+ C C138 1 0.73404099 0.49458108 0.36619106 1 0.541189 -0.018192 0.12618 0.248244 -0.020068 4.039721 -0.031
173
+ C C139 1 0.69807244 0.55306204 0.37503223 1 -0.075937 0.144821 -0.06913 -0.129767 0.145117 3.876729 0.085
174
+ C C140 1 0.70476835 0.60211196 0.34609670 1 -0.031912 -0.041706 -0.07465 -0.086806 -0.040958 3.937175 -0.033
175
+ C C141 1 0.74693413 0.59541501 0.30755581 1 -0.027558 0.172228 0.00173 -0.005606 0.1739 3.905897 0.104
176
+ C C142 1 0.78447352 0.53856860 0.29882028 1 -0.029998 -0.041733 -0.074832 -0.088314 -0.041222 3.963588 -0.033
177
+ C C143 1 0.77937997 0.48950146 0.32780698 1 -0.004624 0.143449 -0.062658 -0.119695 0.14459 3.876867 0.084
178
+ C C144 1 0.40532390 0.51057312 0.40053728 1 0.519449 -0.006662 0.124592 0.254173 -0.010039 4.029313 -0.025
179
+ C C145 1 0.43473113 0.52977822 0.35896861 1 0.03813 0.145721 -0.075899 -0.140839 0.146762 3.880045 0.085
180
+ C C146 1 0.38713210 0.57515004 0.33040616 1 -0.06143 -0.040898 -0.07695 -0.083617 -0.040665 3.962391 -0.033
181
+ C C147 1 0.30845542 0.60265225 0.34082836 1 -0.055111 0.187664 0.004594 -0.009201 0.188805 3.895553 0.113
182
+ C C148 1 0.27639238 0.58296332 0.38039119 1 -0.044976 -0.044252 -0.074797 -0.085821 -0.043907 3.962008 -0.034
183
+ C C149 1 0.32343464 0.53802630 0.40946651 1 -0.026568 0.148398 -0.063238 -0.117417 0.14898 3.871037 0.087
184
+ C C150 1 0.26004681 0.65326458 0.31090901 1 1.578394 0.009653 0.231538 0.637887 0.008874 4.168295 -0.003
185
+ C C151 1 0.75658510 0.64808085 0.27720021 1 1.505868 0.016055 0.211797 0.596637 0.015187 4.183641 0.001
186
+ C C152 1 0.33343976 0.26164594 0.84045839 1 1.512409 -0.016944 0.220552 0.619369 -0.016123 4.145028 -0.001
187
+ C C153 1 0.41245773 0.27834286 0.87949648 1 -0.092623 -0.186294 0.004571 -0.005867 -0.185447 3.907806 -0.112
188
+ C C154 1 0.39663525 0.31822220 0.91504414 1 -0.070767 0.042765 -0.071995 -0.078177 0.043496 3.955391 0.034
189
+ C C155 1 0.46836766 0.33899290 0.95050041 1 -0.028469 -0.141188 -0.068294 -0.124613 -0.138898 3.850693 -0.081
190
+ C C156 1 0.56143834 0.31934302 0.95219445 1 0.534035 0.012853 0.126255 0.247863 0.01572 4.021958 0.028
191
+ C C157 1 0.57505155 0.27675130 0.91677626 1 -0.072871 -0.161052 -0.056001 -0.103734 -0.159378 3.845622 -0.094
192
+ C C158 1 0.50257071 0.25731658 0.88117333 1 0.031149 0.04686 -0.079896 -0.098652 0.04664 3.958355 0.036
193
+ C C159 1 0.64617576 0.37964776 0.01771750 1 1.513544 -0.002407 0.339568 0.500637 -0.005406 4.091645 0.003
194
+ C C160 1 0.74338350 0.43864842 0.07207043 1 1.467938 -0.020096 0.339678 0.50195 -0.015011 4.117141 -0.022
195
+ C C161 1 0.58712136 0.44834288 0.06267592 1 1.523964 -0.016412 0.341681 0.517129 -0.009455 4.102549 -0.02
196
+ C C162 1 0.50487584 0.51293149 0.10617487 1 0.548642 -0.009444 0.123158 0.251055 -0.012078 4.027787 -0.026
197
+ C C163 1 0.57882653 0.53089700 0.14512302 1 -0.034396 0.148982 -0.07477 -0.135787 0.149725 3.875029 0.086
198
+ C C164 1 0.56410687 0.57474032 0.17672877 1 -0.033444 -0.041654 -0.079664 -0.085026 -0.041047 3.967982 -0.033
199
+ C C165 1 0.47652155 0.60171966 0.17226965 1 -0.018585 0.187899 0.001028 -0.013546 0.189803 3.897872 0.114
200
+ C C166 1 0.40188822 0.58262291 0.13570435 1 -0.044259 -0.044654 -0.075325 -0.086132 -0.044234 3.962943 -0.034
201
+ C C167 1 0.41549680 0.53925178 0.10362879 1 -0.071024 0.14878 -0.063824 -0.117023 0.148848 3.870229 0.087
202
+ C C168 1 0.46313018 0.65190191 0.20461109 1 1.549825 0.011322 0.235588 0.642181 0.010252 4.170346 -0.002
203
+ C C169 1 0.86247354 0.49691428 0.12309677 1 0.575771 -0.016503 0.126563 0.250559 -0.018632 4.045759 -0.031
204
+ C C170 1 0.94672750 0.48934498 0.15839806 1 -0.059161 0.147528 -0.063462 -0.124509 0.147994 3.885352 0.086
205
+ C C171 1 0.98429567 0.53697534 0.18746059 1 -0.036331 -0.042944 -0.074399 -0.088227 -0.042398 3.964685 -0.034
206
+ C C172 1 0.94107523 0.59470130 0.18184919 1 -0.038304 0.180925 0.005841 0.000606 0.182688 3.894696 0.109
207
+ C C173 1 0.86012381 0.60393952 0.14612736 1 -0.013402 -0.042525 -0.07245 -0.079601 -0.041802 3.937017 -0.033
208
+ C C174 1 0.82094081 0.55634919 0.11715725 1 -0.030158 0.146191 -0.069177 -0.132792 0.146601 3.8763 0.085
209
+ C C175 1 0.98463752 0.64493066 0.21318147 1 1.527518 0.015166 0.21478 0.603889 0.014572 4.162823 0.0
210
+ C C176 1 0.99752011 0.76201119 0.33862108 1 1.494986 0.016937 0.221417 0.61664 0.015669 4.149182 0.001
211
+ C C177 1 0.95793506 0.77571425 0.37968332 1 -0.029085 0.178009 0.002896 -0.01182 0.180226 3.914046 0.108
212
+ C C178 1 0.00764036 0.81596496 0.41437391 1 -0.059927 -0.040609 -0.072516 -0.075701 -0.040534 3.961583 -0.032
213
+ C C179 1 0.97232430 0.83504343 0.45177858 1 0.006435 0.14087 -0.071174 -0.131054 0.141722 3.86893 0.082
214
+ C C180 1 0.88391308 0.81314790 0.45660712 1 0.480191 -0.01783 0.124976 0.246137 -0.020971 4.02309 -0.032
215
+ C C181 1 0.83655150 0.77021949 0.42204683 1 -0.046138 0.161838 -0.056284 -0.105733 0.16265 3.841372 0.095
216
+ C C182 1 0.87242794 0.75224427 0.38433285 1 0.009037 -0.039663 -0.075388 -0.089004 -0.038331 3.949396 -0.032
217
+ C C183 1 0.86644062 0.87206003 0.52412847 1 1.489195 -0.036943 0.338378 0.493768 -0.027294 4.094797 -0.04
218
+ C C184 1 0.97181038 0.94110319 0.56517169 1 1.506361 -0.036083 0.341102 0.506944 -0.027334 4.110734 -0.039
219
+ C C185 1 0.82729190 0.93380389 0.57988830 1 1.520549 -0.03812 0.339499 0.495463 -0.030003 4.121742 -0.041
220
+ C C186 1 0.76611233 0.99473759 0.63392479 1 0.537474 -0.020751 0.125132 0.247511 -0.022202 4.041226 -0.033
221
+ C C187 1 0.80163745 0.05325351 0.62491850 1 -0.085555 0.14574 -0.06974 -0.130886 0.145794 3.879963 0.086
222
+ C C188 1 0.79514129 0.10229741 0.65390405 1 -0.028186 -0.041514 -0.074473 -0.086827 -0.040623 3.938403 -0.032
223
+ C C189 1 0.75347606 0.09551956 0.69261469 1 -0.036496 0.170773 0.000936 -0.007167 0.17223 3.907926 0.103
224
+ C C190 1 0.71643947 0.03858158 0.70151392 1 -0.044756 -0.042216 -0.074697 -0.085529 -0.041679 3.963995 -0.033
225
+ C C191 1 0.72145813 0.98951138 0.67251285 1 -0.039163 0.143741 -0.063578 -0.123252 0.144529 3.880649 0.084
226
+ C C192 1 0.09508111 0.00985375 0.60003162 1 0.570483 -0.009015 0.122556 0.252868 -0.011597 4.02865 -0.026
227
+ C C193 1 0.06562295 0.02942231 0.64143780 1 -0.079174 0.142397 -0.07571 -0.14056 0.143029 3.884057 0.083
228
+ C C194 1 0.11299041 0.07516982 0.66969698 1 0.051751 -0.040101 -0.076988 -0.083385 -0.039408 3.961438 -0.031
229
+ C C195 1 0.19136192 0.10276564 0.65902271 1 -0.057478 0.181037 0.004251 -0.009488 0.182186 3.897185 0.109
230
+ C C196 1 0.22319056 0.08290338 0.61945657 1 -0.021163 -0.043435 -0.074933 -0.086138 -0.043095 3.962951 -0.033
231
+ C C197 1 0.17648220 0.03746484 0.59076488 1 -0.081819 0.144944 -0.063924 -0.118761 0.14481 3.871377 0.085
232
+ C C198 1 0.23989142 0.15344348 0.68885313 1 1.575931 0.009055 0.23191 0.638931 0.008257 4.167551 -0.003
233
+ C C199 1 0.74368485 0.14816793 0.72293547 1 1.516239 0.015676 0.212202 0.596975 0.015043 4.18252 0.0
234
+ C C200 1 0.83349325 0.23839721 0.84050674 1 1.513869 -0.016885 0.219996 0.618217 -0.016095 4.146274 -0.001
235
+ C C201 1 0.91249954 0.22166141 0.87952756 1 -0.100881 -0.186464 0.00448 -0.005444 -0.185494 3.907822 -0.112
236
+ C C202 1 0.89665573 0.18176626 0.91506583 1 -0.062743 0.042873 -0.072066 -0.0785 0.043518 3.954892 0.034
237
+ C C203 1 0.96837927 0.16097626 0.95051558 1 -0.028188 -0.141249 -0.068553 -0.124936 -0.138962 3.850036 -0.081
238
+ C C204 1 0.06146678 0.18062397 0.95221175 1 0.5337 0.012797 0.126472 0.24829 0.015688 4.02151 0.028
239
+ C C205 1 0.07510496 0.22322615 0.91680125 1 -0.072861 -0.161085 -0.056378 -0.104416 -0.159438 3.846211 -0.094
240
+ C C206 1 0.00263118 0.24267961 0.88120259 1 0.031905 0.0469 -0.079839 -0.098474 0.04667 3.958119 0.036
241
+ C C207 1 0.14617273 0.12031173 0.01772492 1 1.516491 -0.002385 0.339555 0.500927 -0.00541 4.092101 0.003
242
+ C C208 1 0.24338466 0.06133461 0.07208357 1 1.470674 -0.020142 0.33958 0.501462 -0.015017 4.11815 -0.022
243
+ C C209 1 0.08711105 0.05162149 0.06270132 1 1.521874 -0.016419 0.341886 0.517131 -0.009458 4.102068 -0.02
244
+ C C210 1 0.00486291 0.98701778 0.10621542 1 0.552654 -0.009455 0.123291 0.251621 -0.012065 4.027792 -0.026
245
+ C C211 1 0.07882914 0.96904734 0.14514472 1 -0.034808 0.149078 -0.075164 -0.136686 0.149797 3.875752 0.086
246
+ C C212 1 0.06411448 0.92519626 0.17675565 1 -0.033728 -0.041672 -0.080174 -0.085493 -0.041067 3.968191 -0.033
247
+ C C213 1 0.97651475 0.89821543 0.17232033 1 -0.021972 0.188129 0.001457 -0.012267 0.190029 3.897168 0.114
248
+ C C214 1 0.90186833 0.91732059 0.13577484 1 -0.041925 -0.044675 -0.075515 -0.087299 -0.04422 3.963217 -0.034
249
+ C C215 1 0.91547660 0.96069385 0.10369156 1 -0.071395 0.148936 -0.063578 -0.116333 0.148961 3.869991 0.087
250
+ C C216 1 0.96316083 0.84805525 0.20470262 1 1.553284 0.011441 0.235015 0.640782 0.010387 4.171937 -0.002
251
+ C C217 1 0.36248810 0.00309152 0.12310051 1 0.575781 -0.016521 0.126452 0.24994 -0.018655 4.046114 -0.031
252
+ C C218 1 0.44675421 0.01066893 0.15840034 1 -0.059281 0.147581 -0.063589 -0.124567 0.148058 3.885118 0.086
253
+ C C219 1 0.48431150 0.96303706 0.18746537 1 -0.035972 -0.042978 -0.074257 -0.088115 -0.042434 3.964463 -0.034
254
+ C C220 1 0.44107978 0.90530034 0.18185127 1 -0.037883 0.180876 0.005952 0.000536 0.182662 3.894169 0.109
255
+ C C221 1 0.36014122 0.89605589 0.14611700 1 -0.013443 -0.042568 -0.072451 -0.079366 -0.041842 3.936689 -0.033
256
+ C C222 1 0.32095721 0.94364821 0.11715246 1 -0.029721 0.146147 -0.069086 -0.132585 0.146569 3.875736 0.085
257
+ C C223 1 0.48454896 0.85507639 0.21321134 1 1.5276 0.015087 0.21511 0.605012 0.01444 4.161755 0.0
258
+ C C224 1 0.49639246 0.73758844 0.33843510 1 1.511822 -0.017246 0.222686 0.617748 -0.016387 4.14941 -0.001
259
+ C C225 1 0.45664545 0.72374588 0.37943978 1 -0.03883 -0.186062 0.005137 -0.007113 -0.185177 3.904277 -0.113
260
+ C C226 1 0.50659448 0.68367446 0.41421465 1 -0.058708 0.042919 -0.072796 -0.078371 0.04349 3.964964 0.034
261
+ C C227 1 0.47224744 0.66545967 0.45212343 1 -0.046724 -0.138356 -0.070262 -0.12867 -0.1362 3.862506 -0.079
262
+ C C228 1 0.38405814 0.68777137 0.45731283 1 0.535205 0.011757 0.127318 0.249168 0.014838 4.018347 0.028
263
+ C C229 1 0.33643023 0.73055792 0.42252203 1 -0.05055 -0.163818 -0.05572 -0.105221 -0.162625 3.838089 -0.096
264
+ C C230 1 0.37146232 0.74767765 0.38439505 1 0.002632 0.048045 -0.076426 -0.092405 0.047934 3.948261 0.037
265
+ C C231 1 0.36748426 0.62860358 0.52489082 1 1.503818 -0.003698 0.340155 0.501278 -0.006939 4.089056 0.002
266
+ C C232 1 0.47114291 0.55799440 0.56451084 1 1.506389 -0.017042 0.342568 0.515923 -0.009909 4.107338 -0.021
267
+ C C233 1 0.32776706 0.56651172 0.58007886 1 1.521096 -0.021931 0.339526 0.499516 -0.016822 4.116119 -0.024
268
+ C C234 1 0.26596189 0.50540339 0.63382621 1 0.540402 -0.018232 0.12612 0.248579 -0.020092 4.039398 -0.032
269
+ C C235 1 0.30191663 0.44691467 0.62498582 1 -0.076148 0.144805 -0.069065 -0.12973 0.145085 3.876258 0.085
270
+ C C236 1 0.29521727 0.39787250 0.65391956 1 -0.032119 -0.041674 -0.074857 -0.087271 -0.040849 3.937669 -0.033
271
+ C C237 1 0.25306254 0.40456170 0.69246245 1 -0.038665 0.172593 0.001869 -0.004837 0.174009 3.904913 0.104
272
+ C C238 1 0.21551141 0.46141176 0.70119383 1 -0.031087 -0.041755 -0.07471 -0.088456 -0.041244 3.963148 -0.033
273
+ C C239 1 0.22061187 0.51047616 0.67220520 1 -0.004179 0.143435 -0.062664 -0.119698 0.144569 3.877248 0.084
274
+ C C240 1 0.59472873 0.48943873 0.59946142 1 0.519105 -0.006692 0.124497 0.254073 -0.010084 4.028849 -0.025
275
+ C C241 1 0.56534636 0.47020306 0.64102788 1 0.040355 0.145497 -0.075992 -0.14066 0.146555 3.880288 0.085
276
+ C C242 1 0.61295092 0.42482622 0.66956893 1 -0.060463 -0.040896 -0.076683 -0.083349 -0.040669 3.962258 -0.033
277
+ C C243 1 0.69162208 0.39732264 0.65912747 1 -0.05716 0.187692 0.004998 -0.00888 0.188847 3.895343 0.113
278
+ C C244 1 0.72365818 0.41703849 0.61956351 1 -0.042423 -0.044249 -0.075261 -0.086972 -0.043908 3.963194 -0.034
279
+ C C245 1 0.67661247 0.46199559 0.59051362 1 -0.029141 0.148527 -0.063095 -0.116424 0.149097 3.871192 0.087
280
+ C C246 1 0.74000237 0.34669023 0.68904001 1 1.577873 0.009618 0.231537 0.63781 0.00881 4.168266 -0.003
281
+ C C247 1 0.24348615 0.35191184 0.72285033 1 1.515499 0.015769 0.211471 0.595803 0.015199 4.183818 0.0
282
+ C C248 1 0.66666877 0.73830705 0.15963998 1 1.510332 -0.016911 0.220938 0.620312 -0.01603 4.1443 -0.001
283
+ C C249 1 0.58768881 0.72164618 0.12056126 1 -0.091681 -0.186372 0.004187 -0.006571 -0.185573 3.907853 -0.112
284
+ C C250 1 0.60349264 0.68175953 0.08500484 1 -0.073182 0.042788 -0.071685 -0.077923 0.043545 3.955108 0.034
285
+ C C251 1 0.53175471 0.66099659 0.04954033 1 -0.026716 -0.141203 -0.068389 -0.124877 -0.138901 3.851454 -0.081
286
+ C C252 1 0.43867920 0.68063644 0.04783538 1 0.535375 0.012839 0.126286 0.248041 0.015672 4.022744 0.028
287
+ C C253 1 0.42508188 0.72324595 0.08324271 1 -0.072447 -0.161081 -0.055626 -0.103216 -0.159403 3.844441 -0.094
288
+ C C254 1 0.49756410 0.74268341 0.11884650 1 0.030167 0.046889 -0.080121 -0.098912 0.046661 3.958171 0.036
289
+ C C255 1 0.35391069 0.62032759 0.98231796 1 1.513285 -0.00239 0.339804 0.501527 -0.005406 4.09027 0.003
290
+ C C256 1 0.25664149 0.56134655 0.92795119 1 1.47334 -0.020097 0.339548 0.501627 -0.015022 4.117497 -0.022
291
+ C C257 1 0.41290778 0.55164615 0.93731518 1 1.521848 -0.016403 0.341681 0.51703 -0.009461 4.101811 -0.02
292
+ C C258 1 0.49508148 0.48704567 0.89378324 1 0.551257 -0.009459 0.123345 0.251385 -0.012054 4.028008 -0.026
293
+ C C259 1 0.42110937 0.46908199 0.85484324 1 -0.034713 0.149007 -0.07505 -0.136294 0.149714 3.875829 0.086
294
+ C C260 1 0.43580003 0.42523091 0.82323267 1 -0.016072 -0.041743 -0.079876 -0.085512 -0.041058 3.96849 -0.033
295
+ C C261 1 0.52338052 0.39824153 0.82768122 1 -0.034855 0.18797 0.001381 -0.012684 0.189811 3.897889 0.114
296
+ C C262 1 0.59803042 0.41734148 0.86423746 1 -0.043155 -0.044635 -0.07611 -0.087113 -0.044228 3.963122 -0.034
297
+ C C263 1 0.58444809 0.46071626 0.89631682 1 -0.070581 0.148758 -0.063428 -0.116675 0.1488 3.870032 0.087
298
+ C C264 1 0.53675600 0.34805107 0.79533549 1 1.551195 0.011327 0.234768 0.640607 0.010238 4.171817 -0.002
299
+ C C265 1 0.13753211 0.50308707 0.87692462 1 0.577306 -0.016559 0.126373 0.250374 -0.01867 4.045982 -0.031
300
+ C C266 1 0.05328023 0.51064998 0.84162564 1 -0.059909 0.147484 -0.063495 -0.12458 0.147941 3.885315 0.086
301
+ C C267 1 0.01575143 0.46302556 0.81253849 1 -0.035659 -0.042968 -0.074224 -0.088136 -0.042417 3.964635 -0.034
302
+ C C268 1 0.05899536 0.40530371 0.81813063 1 -0.03381 0.180747 0.005478 0.000182 0.182593 3.894418 0.109
303
+ C C269 1 0.13992053 0.39606731 0.85387312 1 -0.060516 -0.042673 -0.072504 -0.079856 -0.04183 3.937098 -0.033
304
+ C C270 1 0.17907589 0.44365809 0.88286097 1 -0.030536 0.146179 -0.068868 -0.132408 0.146585 3.875832 0.085
305
+ C C271 1 0.01554290 0.35507892 0.78675107 1 1.5228 0.015171 0.215227 0.605543 0.014454 4.162054 0.0
306
+ C C272 1 0.00350422 0.23774931 0.66151319 1 1.501038 -0.017664 0.222978 0.618315 -0.016315 4.148917 -0.001
307
+ C C273 1 0.04322391 0.22388656 0.62050484 1 -0.034379 -0.185353 0.005097 -0.007073 -0.184914 3.904618 -0.113
308
+ C C274 1 0.99319267 0.18385074 0.58572011 1 -0.058078 0.04289 -0.072951 -0.07793 0.043446 3.964934 0.034
309
+ C C275 1 0.02752756 0.16559126 0.54782347 1 -0.047006 -0.138339 -0.070042 -0.128863 -0.136074 3.86242 -0.079
310
+ C C276 1 0.11585397 0.18774869 0.54268714 1 0.536917 0.01174 0.127651 0.249766 0.014779 4.017451 0.028
311
+ C C277 1 0.16352350 0.23055575 0.57746383 1 -0.050614 -0.163917 -0.055832 -0.105261 -0.162735 3.837541 -0.096
312
+ C C278 1 0.12845284 0.24776034 0.61556352 1 0.004656 0.047873 -0.076379 -0.092417 0.047754 3.948386 0.037
313
+ C C279 1 0.13247681 0.12839709 0.47521149 1 1.503096 -0.003543 0.34035 0.501148 -0.006767 4.090499 0.002
314
+ C C280 1 0.02880951 0.05767304 0.43571372 1 1.509035 -0.016923 0.342001 0.517017 -0.009773 4.106374 -0.021
315
+ C C281 1 0.17196654 0.06639772 0.41991043 1 1.509057 -0.021823 0.339346 0.499878 -0.016698 4.114623 -0.024
316
+ C C282 1 0.23379388 0.00535729 0.36610342 1 0.545832 -0.018394 0.127012 0.250179 -0.020068 4.036506 -0.031
317
+ C C283 1 0.19792900 0.94682219 0.37492778 1 -0.074916 0.144994 -0.069305 -0.130116 0.14523 3.875437 0.085
318
+ C C284 1 0.20477117 0.89778835 0.34600498 1 -0.034042 -0.041514 -0.074566 -0.08742 -0.040717 3.937277 -0.033
319
+ C C285 1 0.24700407 0.90453019 0.30748950 1 -0.037369 0.172924 0.001879 -0.004815 0.174378 3.904498 0.104
320
+ C C286 1 0.28447986 0.96142303 0.29877744 1 -0.030839 -0.041837 -0.074596 -0.088 -0.041334 3.962621 -0.033
321
+ C C287 1 0.27923052 0.01047998 0.32775081 1 -0.009524 0.143965 -0.062627 -0.11981 0.144922 3.876404 0.084
322
+ C C288 1 0.90472047 0.98943895 0.40063890 1 0.473364 -0.005056 0.123023 0.252568 -0.008993 4.028501 -0.025
323
+ C C289 1 0.93428160 0.97007528 0.35915223 1 0.03639 0.147547 -0.074311 -0.138099 0.148279 3.878207 0.086
324
+ C C290 1 0.88670845 0.92465081 0.33064434 1 -0.046793 -0.041394 -0.07667 -0.083238 -0.040953 3.962627 -0.033
325
+ C C291 1 0.80785498 0.89730546 0.34100920 1 -0.041194 0.189897 0.005276 -0.00643 0.191705 3.894829 0.115
326
+ C C292 1 0.77542278 0.91734153 0.38037007 1 -0.022764 -0.043633 -0.07578 -0.089228 -0.042621 3.966489 -0.035
327
+ C C293 1 0.82242037 0.96234342 0.40938655 1 -0.029654 0.155669 -0.063967 -0.116909 0.156866 3.871045 0.091
328
+ C C294 1 0.75971364 0.84654187 0.31117106 1 1.568605 0.00963 0.2328 0.640653 0.008549 4.164534 -0.003
329
+ C C295 1 0.25667305 0.85189368 0.27710393 1 1.515781 0.015757 0.212436 0.597347 0.015152 4.182338 0.0
330
+ N N296 1 0.85967701 0.83726199 0.01802087 1 -1.062312 -0.35152 -0.27351 -0.338492 -0.337206 3.086817 -0.254
331
+ N N297 1 0.99210759 0.97367598 0.92912258 1 -1.102656 0.359326 -0.277416 -0.346964 0.350435 3.094485 0.262
332
+ N N298 1 0.66811787 0.94653536 0.90201982 1 -1.066649 0.370704 -0.264583 -0.316043 0.362624 3.092466 0.273
333
+ N N299 1 0.76567060 0.89488492 0.96146494 1 -1.094087 0.057716 -0.292671 -0.414674 0.057303 3.080411 0.043
334
+ N N300 1 0.82765402 0.96976546 0.91699935 1 -1.1348 0.078311 -0.307436 -0.465175 0.073295 3.16773 0.058
335
+ N N301 1 0.92860527 0.90188772 0.96890667 1 -1.150717 0.095403 -0.293442 -0.430984 0.094176 3.135443 0.07
336
+ N N302 1 0.66271026 0.32821934 0.51003547 1 -1.066273 -0.350158 -0.2731 -0.338931 -0.335858 3.068833 -0.253
337
+ N N303 1 0.69786675 0.38832785 0.45211052 1 -1.093944 0.060842 -0.29312 -0.415496 0.060493 3.072887 0.046
338
+ N N304 1 0.73185328 0.44308490 0.39119198 1 -1.071621 0.369233 -0.263958 -0.314388 0.361655 3.083517 0.271
339
+ N N305 1 0.59161676 0.46482486 0.41309319 1 -1.151368 0.087758 -0.306771 -0.464031 0.082595 3.16891 0.066
340
+ N N306 1 0.54514909 0.39299249 0.46468960 1 -1.128555 0.104482 -0.293099 -0.428311 0.103025 3.140181 0.077
341
+ N N307 1 0.44437931 0.46848639 0.43283108 1 -1.102173 0.358754 -0.278228 -0.34807 0.350254 3.098878 0.261
342
+ N N308 1 0.64027567 0.33721869 0.98197034 1 -1.060061 -0.351475 -0.273592 -0.338692 -0.337187 3.087088 -0.254
343
+ N N309 1 0.50784759 0.47364986 0.07082508 1 -1.102786 0.35942 -0.277727 -0.347379 0.350521 3.094444 0.262
344
+ N N310 1 0.83182773 0.44650645 0.09797097 1 -1.06579 0.370781 -0.265014 -0.316595 0.362753 3.091739 0.273
345
+ N N311 1 0.73426984 0.39483485 0.03854238 1 -1.093163 0.05771 -0.292763 -0.414719 0.057301 3.080516 0.043
346
+ N N312 1 0.67229711 0.46973036 0.08298581 1 -1.134871 0.078278 -0.307653 -0.465772 0.073256 3.167442 0.058
347
+ N N313 1 0.57132643 0.40186632 0.03105055 1 -1.151305 0.09535 -0.29324 -0.43086 0.094136 3.134666 0.07
348
+ N N314 1 0.83600040 0.83018372 0.48873728 1 -1.063865 0.36893 -0.271943 -0.336561 0.35878 3.084533 0.268
349
+ N N315 1 0.80051063 0.89010583 0.54660471 1 -1.083194 0.241561 -0.291164 -0.411499 0.234848 3.060989 0.177
350
+ N N316 1 0.76806779 0.94333790 0.60869362 1 -1.070875 0.389314 -0.263487 -0.312856 0.381384 3.086781 0.287
351
+ N N317 1 0.90905209 0.96401880 0.58763569 1 -1.140093 0.200223 -0.298333 -0.448199 0.192752 3.151685 0.148
352
+ N N318 1 0.95492511 0.89210183 0.53584223 1 -1.09637 0.24262 -0.283006 -0.409802 0.234153 3.109682 0.178
353
+ N N319 1 0.05641422 0.96700378 0.56813320 1 -1.10213 0.356891 -0.277772 -0.347382 0.34792 3.107126 0.261
354
+ N N320 1 0.14028583 0.16273890 0.98198062 1 -1.063069 -0.351432 -0.273628 -0.338786 -0.337105 3.087206 -0.254
355
+ N N321 1 0.00783107 0.02630574 0.07086571 1 -1.104497 0.359672 -0.27761 -0.347282 0.350736 3.093304 0.262
356
+ N N322 1 0.33183254 0.05349382 0.09798331 1 -1.06886 0.370748 -0.264837 -0.316107 0.362672 3.092139 0.273
357
+ N N323 1 0.23426668 0.10513833 0.03854490 1 -1.092821 0.057773 -0.292749 -0.414648 0.057366 3.080656 0.043
358
+ N N324 1 0.17228741 0.03024730 0.08301063 1 -1.134207 0.078249 -0.307752 -0.465588 0.073235 3.167219 0.058
359
+ N N325 1 0.07132510 0.09808306 0.03106548 1 -1.150651 0.095235 -0.293478 -0.431432 0.094023 3.135658 0.07
360
+ N N326 1 0.33727951 0.67177471 0.48997543 1 -1.066294 -0.350075 -0.273015 -0.338656 -0.335766 3.068968 -0.253
361
+ N N327 1 0.30214443 0.61165434 0.54790601 1 -1.097752 0.060915 -0.292966 -0.415232 0.060553 3.072945 0.046
362
+ N N328 1 0.26817585 0.55689820 0.60882806 1 -1.071711 0.369183 -0.26374 -0.314329 0.361605 3.083946 0.271
363
+ N N329 1 0.40841860 0.53517148 0.58692311 1 -1.15148 0.087707 -0.30681 -0.464004 0.082547 3.168582 0.065
364
+ N N330 1 0.45486831 0.60703533 0.53533836 1 -1.127861 0.104618 -0.293156 -0.428238 0.103138 3.140742 0.078
365
+ N N331 1 0.55566848 0.53154736 0.56718635 1 -1.102221 0.35874 -0.278239 -0.348155 0.350232 3.098074 0.261
366
+ N N332 1 0.35985568 0.66275073 0.01806389 1 -1.05953 -0.351362 -0.273873 -0.339536 -0.337035 3.088371 -0.254
367
+ N N333 1 0.49215739 0.52633005 0.92913662 1 -1.102149 0.359351 -0.277595 -0.347242 0.35045 3.093808 0.262
368
+ N N334 1 0.16818137 0.55348623 0.90206014 1 -1.065249 0.370802 -0.264597 -0.316259 0.362798 3.091518 0.273
369
+ N N335 1 0.26580349 0.60514232 0.96150289 1 -1.097767 0.057803 -0.292919 -0.415076 0.057409 3.0791 0.043
370
+ N N336 1 0.32771684 0.53028012 0.91700315 1 -1.134466 0.078242 -0.307704 -0.465484 0.073222 3.167527 0.058
371
+ N N337 1 0.42873448 0.59809671 0.96896637 1 -1.151327 0.095203 -0.293319 -0.431248 0.093994 3.134787 0.07
372
+ N N338 1 0.16273645 0.17159847 0.51010124 1 -1.064908 -0.350067 -0.273152 -0.338661 -0.335738 3.068709 -0.253
373
+ N N339 1 0.19762745 0.11160514 0.45203255 1 -1.095314 0.060725 -0.292565 -0.414618 0.060374 3.073918 0.045
374
+ N N340 1 0.23144413 0.05684822 0.39108487 1 -1.067342 0.369291 -0.264135 -0.315372 0.361536 3.083274 0.271
375
+ N N341 1 0.09141313 0.03493081 0.41319210 1 -1.145999 0.086765 -0.307048 -0.464991 0.081565 3.167315 0.065
376
+ N N342 1 0.04519889 0.10663376 0.46495233 1 -1.128014 0.103635 -0.293606 -0.429189 0.102263 3.142473 0.077
377
+ N N343 1 0.94419996 0.03128513 0.43306374 1 -1.099767 0.360815 -0.278171 -0.349503 0.351954 3.097853 0.263
378
+ O O344 1 0.15422718 0.73875135 0.19888311 1 -1.212179 -0.014927 -0.439265 -0.761018 -0.013794 2.349132 -0.012
379
+ O O345 1 0.24849401 0.77121208 0.15516525 1 -1.157262 -0.0302 -0.368602 -0.599875 -0.028556 2.222352 -0.025
380
+ O O346 1 0.11737784 0.17431725 0.80065091 1 -1.182666 0.022406 -0.404002 -0.651184 0.021252 2.297651 0.019
381
+ O O347 1 0.96677931 0.17109201 0.76427017 1 -1.198226 0.019806 -0.41549 -0.703775 0.018843 2.311068 0.016
382
+ O O348 1 0.55246903 0.19906292 0.78997505 1 -1.21033 0.014643 -0.437383 -0.760399 0.013663 2.413029 0.012
383
+ O O349 1 0.43893451 0.13621186 0.75744959 1 -1.156928 0.031937 -0.368365 -0.590342 0.030642 2.185902 0.026
384
+ O O350 1 0.55109562 0.23547980 0.69942720 1 -1.220749 -0.012646 -0.438122 -0.763337 -0.011359 2.330326 -0.01
385
+ O O351 1 0.42051713 0.27718573 0.66005078 1 -1.158325 -0.033731 -0.366627 -0.592366 -0.032101 2.242312 -0.028
386
+ O O352 1 0.29401709 0.67245165 0.27678837 1 -1.207169 0.018445 -0.425983 -0.718362 0.017471 2.348965 0.015
387
+ O O353 1 0.18804218 0.67575855 0.32060910 1 -1.165115 0.023424 -0.388195 -0.62856 0.022312 2.267266 0.019
388
+ O O354 1 0.72718618 0.70171873 0.28605212 1 -1.212951 0.015561 -0.438846 -0.760801 0.014373 2.417952 0.013
389
+ O O355 1 0.79790678 0.64199929 0.24373145 1 -1.171409 0.030007 -0.36766 -0.605957 0.028741 2.20865 0.025
390
+ O O356 1 0.34583080 0.23872233 0.80101779 1 -1.213924 -0.014963 -0.438772 -0.760938 -0.01376 2.346448 -0.012
391
+ O O357 1 0.25154213 0.27120422 0.84470903 1 -1.157152 -0.030204 -0.369198 -0.600238 -0.028564 2.223075 -0.025
392
+ O O358 1 0.38261280 0.67434485 0.19921182 1 -1.181561 0.022423 -0.404318 -0.651708 0.021266 2.297273 0.019
393
+ O O359 1 0.53315287 0.67101803 0.23569029 1 -1.196661 0.019797 -0.415701 -0.704178 0.018846 2.308994 0.016
394
+ O O360 1 0.94757244 0.69906052 0.21001579 1 -1.21069 0.014584 -0.437588 -0.759605 0.013502 2.412315 0.012
395
+ O O361 1 0.06125711 0.63623213 0.24234947 1 -1.156425 0.032215 -0.368371 -0.589155 0.030845 2.187284 0.027
396
+ O O362 1 0.94974162 0.73531001 0.30067250 1 -1.214893 0.014679 -0.437786 -0.763564 0.013292 2.327747 0.011
397
+ O O363 1 0.08048365 0.77686478 0.34002498 1 -1.161642 0.032814 -0.366637 -0.590716 0.031379 2.243749 0.027
398
+ O O364 1 0.20605517 0.17264588 0.72300895 1 -1.203238 0.017668 -0.426004 -0.718746 0.016749 2.34925 0.015
399
+ O O365 1 0.31192275 0.17589912 0.67913340 1 -1.166441 0.021829 -0.388264 -0.629694 0.020802 2.265675 0.018
400
+ O O366 1 0.77280436 0.20187567 0.71401636 1 -1.2167 0.015326 -0.440244 -0.762046 0.014361 2.418555 0.012
401
+ O O367 1 0.70251380 0.14205593 0.75646149 1 -1.170193 0.029753 -0.367488 -0.605868 0.028551 2.208811 0.024
402
+ O O368 1 0.84590559 0.26131206 0.80106928 1 -1.214845 -0.014991 -0.438257 -0.760088 -0.013791 2.346673 -0.012
403
+ O O369 1 0.75157661 0.22887872 0.84476943 1 -1.156255 -0.030199 -0.369002 -0.600107 -0.028552 2.222569 -0.025
404
+ O O370 1 0.88259811 0.82567315 0.19939694 1 -1.182892 0.022612 -0.403975 -0.651266 0.02138 2.29636 0.019
405
+ O O371 1 0.03322359 0.82890295 0.23572471 1 -1.198965 0.021419 -0.415479 -0.703801 0.020339 2.310246 0.017
406
+ O O372 1 0.44749313 0.80092793 0.20996641 1 -1.210788 0.014601 -0.437777 -0.760465 0.013623 2.413088 0.012
407
+ O O373 1 0.56104216 0.86376713 0.24248498 1 -1.157084 0.03204 -0.368344 -0.589632 0.03068 2.186471 0.027
408
+ O O374 1 0.44885824 0.76450786 0.30055083 1 -1.220849 -0.012596 -0.438592 -0.763843 -0.011317 2.331381 -0.01
409
+ O O375 1 0.57938009 0.72271340 0.33990779 1 -1.158417 -0.03376 -0.36637 -0.592041 -0.03227 2.241776 -0.028
410
+ O O376 1 0.70602864 0.32756568 0.72317506 1 -1.205434 0.018435 -0.42598 -0.718243 0.017482 2.349073 0.015
411
+ O O377 1 0.81197177 0.32413557 0.67932747 1 -1.166542 0.022678 -0.388302 -0.628663 0.021596 2.26605 0.019
412
+ O O378 1 0.27283052 0.29826802 0.71396886 1 -1.213323 0.015531 -0.439071 -0.760706 0.01456 2.418678 0.012
413
+ O O379 1 0.20232194 0.35800527 0.75637153 1 -1.169594 0.029922 -0.367034 -0.605194 0.028704 2.209116 0.025
414
+ O O380 1 0.65419764 0.76129591 0.19903766 1 -1.212868 -0.01493 -0.438425 -0.760972 -0.013756 2.346089 -0.012
415
+ O O381 1 0.74859882 0.72866618 0.15546969 1 -1.158228 -0.029932 -0.369053 -0.600458 -0.028323 2.2233 -0.025
416
+ O O382 1 0.61729964 0.32564920 0.80070996 1 -1.181824 0.02242 -0.403743 -0.650766 0.02126 2.297381 0.019
417
+ O O383 1 0.46672018 0.32889570 0.76428608 1 -1.199139 0.019775 -0.415389 -0.703491 0.018809 2.310428 0.016
418
+ O O384 1 0.05254717 0.30093126 0.79000947 1 -1.210225 0.014628 -0.437336 -0.760309 0.013648 2.413591 0.012
419
+ O O385 1 0.93908498 0.36380027 0.75744477 1 -1.157249 0.031982 -0.368877 -0.590591 0.030692 2.186473 0.026
420
+ O O386 1 0.05109835 0.26463117 0.69940097 1 -1.219719 -0.012584 -0.438313 -0.763638 -0.0113 2.330928 -0.01
421
+ O O387 1 0.92047923 0.22292628 0.66003482 1 -1.158397 -0.033688 -0.366815 -0.592551 -0.032053 2.240932 -0.028
422
+ O O388 1 0.79402362 0.82728292 0.27718755 1 -1.20272 0.020116 -0.42611 -0.719748 0.019183 2.34725 0.016
423
+ O O389 1 0.68759739 0.82402463 0.32074841 1 -1.169178 0.024125 -0.389804 -0.63085 0.022913 2.266372 0.02
424
+ O O390 1 0.22737399 0.79822243 0.28596108 1 -1.213764 0.01565 -0.439578 -0.761837 0.01463 2.419438 0.013
425
+ O O391 1 0.29784617 0.85803670 0.24358366 1 -1.170221 0.029997 -0.367253 -0.60583 0.028769 2.208676 0.025
qmof_database/relaxed_structures/qmof-7d828a1.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_V2CoH4C4(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.31345721
5
+ _cell_length_b 10.16769100
6
+ _cell_length_c 11.23980444
7
+ _cell_angle_alpha 90.00020100
8
+ _cell_angle_beta 89.99913705
9
+ _cell_angle_gamma 89.98813657
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural V2CoH4C4(NO3)2
12
+ _chemical_formula_sum 'V8 Co4 H16 C16 N8 O24'
13
+ _cell_volume 835.80277645
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ V V0 1 0.09200056 0.76602112 0.14857376 1 1.443663 1.946413 -0.095722 3.430799 -0.156
33
+ V V1 1 0.09195932 0.73402936 0.85128616 1 1.443703 1.947046 -0.095003 3.430429 -0.155
34
+ V V2 1 0.40801701 0.73397645 0.64857801 1 1.443679 1.946356 -0.0957 3.431238 -0.156
35
+ V V3 1 0.40804750 0.76597273 0.35128547 1 1.443677 1.946972 -0.094998 3.430537 -0.155
36
+ V V4 1 0.90809765 0.23397974 0.85133777 1 1.4435 1.946274 -0.095574 3.431079 -0.156
37
+ V V5 1 0.90796659 0.26600985 0.14866184 1 1.443615 1.946009 -0.094867 3.431679 -0.155
38
+ V V6 1 0.59188977 0.26602244 0.35134063 1 1.443438 1.946265 -0.095585 3.431139 -0.156
39
+ V V7 1 0.59202884 0.23398682 0.64866075 1 1.443582 1.945977 -0.094894 3.431801 -0.155
40
+ Co Co8 1 0.24994445 0.05681230 0.25002303 1 0.68396 0.9976 -0.873602 2.941364 -0.736
41
+ Co Co9 1 0.25005274 0.44318220 0.75002195 1 0.683857 0.997602 -0.874471 2.940961 -0.737
42
+ Co Co10 1 0.74996914 0.94324953 0.75001127 1 0.682585 0.997266 -0.879938 2.938794 -0.741
43
+ Co Co11 1 0.75003318 0.55675669 0.25001058 1 0.682589 0.997357 -0.880774 2.938558 -0.742
44
+ H H12 1 0.86888418 0.95995072 0.30574020 1 0.134288 0.125169 0.000484 1.011985 0.0
45
+ H H13 1 0.86908758 0.54036925 0.69428432 1 0.134231 0.125359 0.000479 1.011378 0.0
46
+ H H14 1 0.63110188 0.54006577 0.80574267 1 0.134335 0.125293 0.000481 1.011842 0.0
47
+ H H15 1 0.63091458 0.95964835 0.19428630 1 0.134249 0.125336 0.000482 1.011533 0.0
48
+ H H16 1 0.13127132 0.04051435 0.69411617 1 0.13419 0.125413 0.000481 1.011427 0.0
49
+ H H17 1 0.13126093 0.45933754 0.30591813 1 0.134289 0.125571 0.000476 1.011324 0.0
50
+ H H18 1 0.36873667 0.45945709 0.19411904 1 0.134264 0.125478 0.000479 1.011413 0.0
51
+ H H19 1 0.36873915 0.04065543 0.80591972 1 0.134274 0.125482 0.000478 1.011398 0.0
52
+ H H20 1 0.29848071 0.10350434 0.50903911 1 0.130776 0.099963 0.00036 1.039365 0.0
53
+ H H21 1 0.29847887 0.39635149 0.49098986 1 0.130627 0.10002 0.000353 1.039439 0.0
54
+ H H22 1 0.20154269 0.39645190 0.00904197 1 0.130735 0.099918 0.000357 1.039356 0.0
55
+ H H23 1 0.20150854 0.10363505 0.99099055 1 0.130609 0.100002 0.000357 1.039512 0.0
56
+ H H24 1 0.70166661 0.89687025 0.49079946 1 0.130754 0.099892 0.000359 1.03993 0.0
57
+ H H25 1 0.70187370 0.60348709 0.50923751 1 0.130392 0.099505 0.000353 1.039942 0.0
58
+ H H26 1 0.79830404 0.60316243 0.99080194 1 0.13083 0.100052 0.000355 1.039875 0.0
59
+ H H27 1 0.79814386 0.89654087 0.00923948 1 0.130453 0.099504 0.000356 1.040033 0.0
60
+ C C28 1 0.16476934 0.05752141 0.50420895 1 0.06864 0.067235 0.00656 3.836103 0.003
61
+ C C29 1 0.16480778 0.44243080 0.49582802 1 0.068828 0.067535 0.006556 3.835983 0.004
62
+ C C30 1 0.33524471 0.44245053 0.00421271 1 0.068663 0.067408 0.006553 3.836146 0.004
63
+ C C31 1 0.33518351 0.05756364 0.99583049 1 0.068927 0.067612 0.006561 3.835915 0.003
64
+ C C32 1 0.83537251 0.94286006 0.49567855 1 0.069367 0.068124 0.006597 3.837631 0.004
65
+ C C33 1 0.83550926 0.55735565 0.50434329 1 0.06981 0.069108 0.006599 3.83758 0.004
66
+ C C34 1 0.66460886 0.55715692 0.99568191 1 0.069352 0.068061 0.006591 3.837689 0.004
67
+ C C35 1 0.66449759 0.94265752 0.00434260 1 0.069797 0.069142 0.006605 3.837605 0.004
68
+ C C36 1 0.92768059 0.97909011 0.39244989 1 0.067387 0.056828 0.005849 3.842524 0.003
69
+ C C37 1 0.92783206 0.52112265 0.60757463 1 0.067308 0.056141 0.005851 3.842946 0.003
70
+ C C38 1 0.57231103 0.52091525 0.89245325 1 0.067335 0.056724 0.005843 3.842504 0.003
71
+ C C39 1 0.57216865 0.97888935 0.10757660 1 0.0673 0.05613 0.005856 3.842984 0.003
72
+ C C40 1 0.07242980 0.02132382 0.60743317 1 0.068155 0.057495 0.005876 3.841509 0.003
73
+ C C41 1 0.07245491 0.47862741 0.39260025 1 0.068148 0.05769 0.005896 3.841368 0.003
74
+ C C42 1 0.42757399 0.47866072 0.10743336 1 0.067987 0.05726 0.00587 3.842006 0.003
75
+ C C43 1 0.42754525 0.02137213 0.89260183 1 0.068173 0.057804 0.005901 3.841204 0.003
76
+ N N44 1 0.09400971 0.03663227 0.39505670 1 -0.29228 -0.142161 0.016244 3.51376 0.012
77
+ N N45 1 0.09410077 0.46343599 0.60497672 1 -0.292334 -0.142599 0.016231 3.513911 0.012
78
+ N N46 1 0.40599718 0.46335352 0.89506095 1 -0.292206 -0.142167 0.016203 3.513554 0.012
79
+ N N47 1 0.40588947 0.03656131 0.10498047 1 -0.29242 -0.142613 0.016269 3.513971 0.012
80
+ N N48 1 0.90614036 0.96368429 0.60483882 1 -0.292625 -0.143807 0.015983 3.513141 0.011
81
+ N N49 1 0.90621353 0.53637898 0.39518570 1 -0.292626 -0.144369 0.015985 3.513739 0.011
82
+ N N50 1 0.59384406 0.53632081 0.10483901 1 -0.292692 -0.144038 0.015942 3.513521 0.011
83
+ N N51 1 0.59379848 0.96363132 0.89518372 1 -0.292645 -0.144353 0.016023 3.513724 0.011
84
+ O O52 1 0.08580154 0.92806196 0.17904226 1 -0.598522 -0.864052 0.002743 2.029493 0.004
85
+ O O53 1 0.08599038 0.57192656 0.82102852 1 -0.598545 -0.864452 0.002747 2.03015 0.004
86
+ O O54 1 0.41420779 0.57193781 0.67904117 1 -0.598516 -0.863994 0.002728 2.029402 0.004
87
+ O O55 1 0.41400417 0.92807727 0.32102427 1 -0.598573 -0.864476 0.00276 2.030312 0.004
88
+ O O56 1 0.91419686 0.07192316 0.82103831 1 -0.598507 -0.864003 0.002689 2.029398 0.004
89
+ O O57 1 0.91410236 0.42804971 0.17909297 1 -0.598492 -0.863619 0.002808 2.030733 0.004
90
+ O O58 1 0.58579469 0.42807878 0.32104918 1 -0.598507 -0.864117 0.002667 2.029475 0.004
91
+ O O59 1 0.58589303 0.07194522 0.67909189 1 -0.59847 -0.863642 0.002819 2.030866 0.004
92
+ O O60 1 0.17617952 0.75016832 0.99990085 1 -0.705591 -0.981553 0.000742 1.896689 0.003
93
+ O O61 1 0.32384640 0.74983395 0.49990461 1 -0.705621 -0.981648 0.000742 1.896904 0.003
94
+ O O62 1 0.82394469 0.25009508 0.99998092 1 -0.705469 -0.981573 0.000774 1.897305 0.003
95
+ O O63 1 0.67605226 0.24990136 0.49997845 1 -0.705467 -0.981576 0.000774 1.897312 0.003
96
+ O O64 1 0.25006345 0.69319868 0.24993317 1 -0.684703 -0.944605 0.002863 1.942987 0.008
97
+ O O65 1 0.24994260 0.80680557 0.74993031 1 -0.684688 -0.94465 0.002859 1.943147 0.008
98
+ O O66 1 0.75011680 0.30679922 0.74993298 1 -0.684795 -0.944405 0.002682 1.943324 0.008
99
+ O O67 1 0.74986984 0.19319823 0.24993139 1 -0.684773 -0.94444 0.00268 1.943387 0.008
100
+ O O68 1 0.88556195 0.69913384 0.16942110 1 -0.601149 -0.825139 -2.6e-05 1.936429 0.001
101
+ O O69 1 0.88539022 0.80081928 0.83037922 1 -0.600782 -0.825153 6.8e-05 1.937365 0.001
102
+ O O70 1 0.61445641 0.80086193 0.66943247 1 -0.601137 -0.825045 -1.5e-05 1.936534 0.001
103
+ O O71 1 0.61461932 0.69919052 0.33037052 1 -0.600719 -0.825012 6.7e-05 1.937395 0.001
104
+ O O72 1 0.11460876 0.30076080 0.83042281 1 -0.600793 -0.825083 -7.1e-05 1.937932 0.001
105
+ O O73 1 0.11444411 0.19912257 0.16961594 1 -0.600962 -0.825031 -1.9e-05 1.938685 0.001
106
+ O O74 1 0.38537651 0.19924121 0.33042568 1 -0.6008 -0.825021 -6.5e-05 1.937745 0.001
107
+ O O75 1 0.38554724 0.30086836 0.66961218 1 -0.60091 -0.824992 -2.4e-05 1.938714 0.001
qmof_database/relaxed_structures/qmof-80b8de3.cif ADDED
@@ -0,0 +1,275 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mn3H44C52(NO10)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.34194963
5
+ _cell_length_b 17.42053437
6
+ _cell_length_c 17.42055281
7
+ _cell_angle_alpha 74.83912638
8
+ _cell_angle_beta 77.52390666
9
+ _cell_angle_gamma 77.52405184
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mn3H44C52(NO10)2
12
+ _chemical_formula_sum 'Mn6 H88 C104 N4 O40'
13
+ _cell_volume 2633.20281022
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.50008784 0.49999340 0.00001841 1 1.563771 4.585149 0.627394 1.113846 4.711912 2.160071 4.501
35
+ Mn Mn1 1 0.00001270 0.99995445 0.49997068 1 1.564011 4.585045 0.627386 1.113815 4.711838 2.16022 4.501
36
+ Mn Mn2 1 0.43970093 0.68514897 0.80830845 1 1.53282 4.529179 0.615302 1.046434 4.64649 2.335193 4.452
37
+ Mn Mn3 1 0.06016036 0.19169672 0.31484160 1 1.533545 4.529051 0.61529 1.046508 4.646644 2.334904 4.452
38
+ Mn Mn4 1 0.56022380 0.31479705 0.19170717 1 1.533157 4.52913 0.615236 1.046458 4.646486 2.335023 4.452
39
+ Mn Mn5 1 0.93998354 0.80829558 0.68513979 1 1.534292 4.528787 0.615194 1.046491 4.646852 2.335045 4.451
40
+ H H6 1 0.60112873 0.82669775 0.79208413 1 0.651615 0.001041 0.303384 0.397267 -0.000145 0.928404 0.001
41
+ H H7 1 0.89887650 0.20791424 0.17329523 1 0.651633 0.001042 0.303401 0.397286 -0.000145 0.928386 0.001
42
+ H H8 1 0.39887747 0.17328685 0.20791830 1 0.651658 0.001044 0.303391 0.397306 -0.000144 0.928379 0.001
43
+ H H9 1 0.10111422 0.79208054 0.82670601 1 0.65178 0.00104 0.303408 0.397216 -0.000146 0.928498 0.001
44
+ H H10 1 0.40610742 0.52960779 0.67315542 1 0.10064 0.000273 0.107047 0.130486 -0.000121 1.042489 0.0
45
+ H H11 1 0.09388918 0.32685082 0.47038785 1 0.100455 0.000273 0.107112 0.13053 -0.000121 1.042563 0.0
46
+ H H12 1 0.59387090 0.47037838 0.32685233 1 0.100251 0.000273 0.107052 0.130399 -0.000121 1.042715 0.0
47
+ H H13 1 0.90611371 0.67316028 0.52961302 1 0.100583 0.000273 0.107068 0.130475 -0.000121 1.04254 0.0
48
+ H H14 1 0.43501774 0.33564017 0.88495966 1 0.101409 0.000296 0.112741 0.13403 -0.000114 1.007165 0.0
49
+ H H15 1 0.06498525 0.11504570 0.66435199 1 0.101549 0.000296 0.112725 0.13406 -0.000114 1.007245 0.0
50
+ H H16 1 0.56496209 0.66434835 0.11505192 1 0.101624 0.000297 0.112752 0.134092 -0.000114 1.007243 0.0
51
+ H H17 1 0.93506243 0.88495559 0.33563838 1 0.101456 0.000297 0.112667 0.133979 -0.000114 1.007242 0.0
52
+ H H18 1 0.30076307 0.42335225 0.45868836 1 0.110961 4.9e-05 0.105034 0.122427 -2.9e-05 1.039187 0.0
53
+ H H19 1 0.19924159 0.54132134 0.57664788 1 0.11087 4.9e-05 0.104998 0.122417 -2.8e-05 1.039146 0.0
54
+ H H20 1 0.69923871 0.57664608 0.54131925 1 0.110923 4.9e-05 0.105007 0.122414 -2.9e-05 1.039163 0.0
55
+ H H21 1 0.80076203 0.45868481 0.42336102 1 0.110975 4.9e-05 0.105019 0.122325 -2.8e-05 1.039307 0.0
56
+ H H22 1 0.84012096 0.10804049 0.64736790 1 0.123101 0.000174 0.107593 0.109791 -0.000477 1.036091 0.0
57
+ H H23 1 0.65987132 0.35262591 0.89196350 1 0.123117 0.000174 0.107587 0.109813 -0.000477 1.036083 0.0
58
+ H H24 1 0.15986934 0.89197538 0.35263219 1 0.122775 0.000175 0.107486 0.109677 -0.000477 1.03623 0.0
59
+ H H25 1 0.34014081 0.64736624 0.10802256 1 0.122656 0.000175 0.107507 0.109727 -0.000477 1.036136 0.0
60
+ H H26 1 0.42852309 0.34337484 0.35528969 1 0.111039 0.00034 0.108439 0.099496 0.000268 1.044519 0.0
61
+ H H27 1 0.07145876 0.64471613 0.65662938 1 0.11063 0.000342 0.108427 0.099476 0.00027 1.044562 0.0
62
+ H H28 1 0.57146554 0.65663264 0.64470808 1 0.110888 0.00034 0.108461 0.099532 0.000268 1.044554 0.0
63
+ H H29 1 0.92853036 0.35528749 0.34338192 1 0.110442 0.00034 0.108461 0.099494 0.000268 1.044516 0.0
64
+ H H30 1 0.52180356 0.96191220 0.79469545 1 0.115109 0.000725 0.105032 0.101994 0.000242 1.03171 0.0
65
+ H H31 1 0.97819483 0.20530351 0.03808769 1 0.115179 0.000727 0.105076 0.102115 0.000243 1.031682 0.0
66
+ H H32 1 0.47820439 0.03808287 0.20529441 1 0.115221 0.000727 0.10507 0.102093 0.000243 1.031808 0.0
67
+ H H33 1 0.02179802 0.79469487 0.96191469 1 0.11516 0.000728 0.105082 0.102122 0.000244 1.031668 0.0
68
+ H H34 1 0.43164286 0.28396552 0.65638980 1 0.086021 0.000124 0.112217 0.14316 8.4e-05 1.008623 0.0
69
+ H H35 1 0.06837640 0.34361332 0.71602815 1 0.085817 0.000124 0.112194 0.143127 8.4e-05 1.008691 0.0
70
+ H H36 1 0.56836265 0.71601835 0.34361978 1 0.086039 0.000125 0.112202 0.143068 8.4e-05 1.008731 0.0
71
+ H H37 1 0.93165200 0.65638709 0.28397168 1 0.086068 0.000125 0.112196 0.143145 8.4e-05 1.008496 0.0
72
+ H H38 1 0.68695109 0.35006754 0.57458992 1 0.071668 4.2e-05 0.102826 0.115177 -1.3e-05 1.00884 0.0
73
+ H H39 1 0.81306600 0.42540804 0.64992468 1 0.071203 4.2e-05 0.102799 0.115129 -1.3e-05 1.008889 0.0
74
+ H H40 1 0.31305770 0.64991894 0.42540885 1 0.071064 4.2e-05 0.102788 0.115162 -1.4e-05 1.008816 0.0
75
+ H H41 1 0.18694329 0.57459351 0.35007318 1 0.071671 4.2e-05 0.102787 0.115146 -1.3e-05 1.008821 0.0
76
+ H H42 1 0.69570428 0.22673888 0.70005723 1 0.062794 3.4e-05 0.099846 0.110831 5e-06 1.0288 0.0
77
+ H H43 1 0.80430003 0.29995004 0.77326055 1 0.06328 3.4e-05 0.099851 0.110825 5e-06 1.02886 0.0
78
+ H H44 1 0.30426763 0.77326703 0.29995560 1 0.063112 3.4e-05 0.099805 0.110722 5e-06 1.02885 0.0
79
+ H H45 1 0.19574472 0.70005004 0.22672875 1 0.062651 3.4e-05 0.099826 0.110744 5e-06 1.028812 0.0
80
+ H H46 1 0.81364053 0.27058918 0.47126137 1 0.111693 0.00019 0.109144 0.113311 -0.00047 1.01824 0.0
81
+ H H47 1 0.68635901 0.52873304 0.72940720 1 0.111788 0.00019 0.10907 0.113205 -0.00047 1.018279 0.0
82
+ H H48 1 0.18635581 0.72940458 0.52873082 1 0.111757 0.00019 0.109078 0.113247 -0.00047 1.018294 0.0
83
+ H H49 1 0.31363203 0.47127028 0.27058786 1 0.111879 0.00019 0.109071 0.113143 -0.00047 1.018302 0.0
84
+ H H50 1 0.28881884 0.33797799 0.08962154 1 0.096051 0.000495 0.107152 0.12291 -5.9e-05 1.013207 0.0
85
+ H H51 1 0.21117169 0.91037727 0.66202831 1 0.095878 0.000499 0.107137 0.122777 -5.5e-05 1.013311 0.0
86
+ H H52 1 0.71116917 0.66201853 0.91038246 1 0.096065 0.000495 0.107154 0.122943 -5.9e-05 1.013137 0.0
87
+ H H53 1 0.78883667 0.08962110 0.33797907 1 0.095884 0.000497 0.107124 0.122834 -5.7e-05 1.013341 0.0
88
+ H H54 1 0.27071911 0.38778654 0.98906310 1 0.068075 0.0003 0.101557 0.121241 -0.000178 1.025422 0.0
89
+ H H55 1 0.22926074 0.01094054 0.61222846 1 0.068053 0.0003 0.101585 0.121217 -0.000178 1.025254 0.0
90
+ H H56 1 0.72926756 0.61221415 0.01094291 1 0.067697 0.000302 0.101556 0.121195 -0.000176 1.025416 0.0
91
+ H H57 1 0.77073348 0.98906123 0.38778669 1 0.067816 0.000301 0.101555 0.121169 -0.000177 1.025383 0.0
92
+ H H58 1 0.02049904 0.36298159 0.01017124 1 0.030869 0.000103 0.087687 0.081648 -1.9e-05 1.030458 0.0
93
+ H H59 1 0.47948750 0.98983091 0.63702921 1 0.031013 0.000103 0.08766 0.081626 -1.9e-05 1.030311 0.0
94
+ H H60 1 0.97948594 0.63703061 0.98983099 1 0.031123 0.000103 0.08766 0.081581 -1.9e-05 1.03033 0.0
95
+ H H61 1 0.52052189 0.01017011 0.36296533 1 0.031118 0.000103 0.087617 0.081509 -1.9e-05 1.030336 0.0
96
+ H H62 1 0.05969890 0.29400331 0.10043692 1 0.051952 0.000187 0.097956 0.108254 -0.000361 1.012685 0.0
97
+ H H63 1 0.44029054 0.89956253 0.70600228 1 0.052319 0.000187 0.097941 0.108239 -0.00036 1.012605 0.0
98
+ H H64 1 0.94027781 0.70600046 0.89956265 1 0.051983 0.000187 0.097932 0.108188 -0.000361 1.012609 0.0
99
+ H H65 1 0.55972880 0.10043849 0.29399506 1 0.051845 0.000186 0.097894 0.108159 -0.000361 1.012657 0.0
100
+ H H66 1 0.85274698 0.44343027 0.09028855 1 0.06314 0.000526 0.104846 0.085898 -0.000169 1.000985 0.0
101
+ H H67 1 0.64723453 0.90971965 0.55657231 1 0.063123 0.000529 0.104859 0.085916 -0.000168 1.000919 0.0
102
+ H H68 1 0.14724043 0.55657516 0.90972194 1 0.063164 0.000528 0.104882 0.085935 -0.000168 1.000978 0.0
103
+ H H69 1 0.35275928 0.09027835 0.44341856 1 0.063161 0.000527 0.104861 0.085927 -0.000169 1.00105 0.0
104
+ H H70 1 0.92068573 0.38570659 0.17925654 1 0.085322 0.000537 0.106048 0.089399 -3.4e-05 0.987813 0.0
105
+ H H71 1 0.57930478 0.82075065 0.61429439 1 0.085316 0.000539 0.106071 0.089486 -3.3e-05 0.987768 0.0
106
+ H H72 1 0.07931079 0.61429772 0.82075196 1 0.085213 0.000539 0.10606 0.089447 -3.2e-05 0.987863 0.0
107
+ H H73 1 0.42068388 0.17924971 0.38569768 1 0.085138 0.000537 0.106044 0.089498 -3.4e-05 0.987776 0.0
108
+ H H74 1 0.06848295 0.58006125 0.14057356 1 0.102772 0.000337 0.104556 0.121545 -2.7e-05 1.03981 0.0
109
+ H H75 1 0.43149764 0.85942527 0.41994913 1 0.102378 0.000338 0.104601 0.121589 -2.7e-05 1.039766 0.0
110
+ H H76 1 0.93152677 0.41994523 0.85941844 1 0.102795 0.000338 0.104541 0.121459 -2.7e-05 1.039812 0.0
111
+ H H77 1 0.56845894 0.14058622 0.58005100 1 0.103004 0.000338 0.104492 0.121395 -2.7e-05 1.039898 0.0
112
+ H H78 1 0.93559382 0.52457185 0.21107781 1 0.060177 0.000398 0.098158 0.111172 0.000224 1.026672 0.0
113
+ H H79 1 0.56438822 0.78892661 0.47544019 1 0.060006 0.0004 0.098111 0.111175 0.000226 1.026653 0.0
114
+ H H80 1 0.06441618 0.47544108 0.78892347 1 0.060104 0.000399 0.098137 0.111206 0.000225 1.026625 0.0
115
+ H H81 1 0.43556998 0.21107957 0.52455417 1 0.059941 0.000398 0.098125 0.111128 0.000225 1.026651 0.0
116
+ H H82 1 0.88940591 0.58349582 0.11686663 1 0.052439 0.000439 0.09969 0.111976 0.000222 1.012493 0.0
117
+ H H83 1 0.61057438 0.88313660 0.41651004 1 0.052578 0.000441 0.099713 0.112009 0.000223 1.012388 0.0
118
+ H H84 1 0.11059726 0.41651108 0.88313353 1 0.05244 0.000441 0.099752 0.112065 0.000222 1.012452 0.0
119
+ H H85 1 0.38939331 0.11686727 0.58348143 1 0.052305 0.00044 0.099731 0.11202 0.000222 1.012505 0.0
120
+ H H86 1 0.37118200 0.08171657 0.84415115 1 0.096567 4.2e-05 0.108546 0.123461 -2e-06 0.995166 0.0
121
+ H H87 1 0.12882763 0.15585879 0.91828340 1 0.096554 4.1e-05 0.108554 0.123482 -2e-06 0.995037 0.0
122
+ H H88 1 0.62881624 0.91827219 0.15585179 1 0.097246 4.2e-05 0.108519 0.123439 -2e-06 0.995114 0.0
123
+ H H89 1 0.87119452 0.84414445 0.08172453 1 0.097229 4.2e-05 0.10853 0.123413 -2e-06 0.995197 0.0
124
+ H H90 1 0.53713081 0.79173038 0.88178317 1 0.600786 0.00136 0.323646 0.397602 0.000635 0.882376 0.001
125
+ H H91 1 0.96288784 0.11821621 0.20826530 1 0.600858 0.001362 0.323669 0.397617 0.000637 0.882248 0.001
126
+ H H92 1 0.46287985 0.20825727 0.11821796 1 0.600779 0.001365 0.323665 0.397538 0.000638 0.882433 0.001
127
+ H H93 1 0.03711787 0.88178434 0.79175392 1 0.600481 0.001366 0.323632 0.39753 0.000639 0.882418 0.001
128
+ C C94 1 0.48612707 0.39041478 0.52204573 1 0.414524 0.006751 0.08734 0.264673 0.005486 4.03427 0.005
129
+ C C95 1 0.01388371 0.47795656 0.60958352 1 0.41436 0.006721 0.087351 0.264853 0.005462 4.034136 0.004
130
+ C C96 1 0.51387675 0.60957703 0.47795693 1 0.414571 0.006774 0.087389 0.264839 0.005505 4.034096 0.005
131
+ C C97 1 0.98612776 0.52204549 0.39042084 1 0.414216 0.006736 0.087223 0.264533 0.005474 4.034312 0.004
132
+ C C98 1 0.41371627 0.46571902 0.70145997 1 -0.012167 0.003793 -0.102485 -0.230095 0.002708 3.95857 0.002
133
+ C C99 1 0.08628507 0.29854385 0.53427402 1 -0.012434 0.003785 -0.102419 -0.230026 0.002702 3.958539 0.002
134
+ C C100 1 0.58626549 0.53426660 0.29854577 1 -0.011856 0.003794 -0.102429 -0.229923 0.002709 3.95851 0.002
135
+ C C101 1 0.91373188 0.70146438 0.46572298 1 -0.011638 0.003806 -0.102438 -0.229953 0.002719 3.95849 0.002
136
+ C C102 1 0.41799646 0.43910411 0.78402625 1 0.049523 0.003354 -0.016672 -0.001123 0.002028 3.997669 0.002
137
+ C C103 1 0.08200515 0.21597668 0.56088891 1 0.049881 0.003356 -0.016681 -0.001026 0.002031 3.997324 0.002
138
+ C C104 1 0.58198158 0.56088272 0.21597850 1 0.049404 0.003357 -0.016712 -0.000954 0.00203 3.997078 0.002
139
+ C C105 1 0.91802518 0.78403102 0.43910830 1 0.049649 0.003354 -0.016699 -0.001002 0.002026 3.997183 0.002
140
+ C C106 1 0.52502130 0.16068004 0.77626277 1 0.36568 0.003457 0.088806 0.271574 0.002805 4.031247 0.002
141
+ C C107 1 0.97498419 0.22374167 0.83931725 1 0.366035 0.003471 0.088892 0.271657 0.002817 4.03126 0.002
142
+ C C108 1 0.47496649 0.83931402 0.22374417 1 0.36669 0.003467 0.088898 0.271661 0.002813 4.031093 0.002
143
+ C C109 1 0.02504697 0.77626004 0.16067790 1 0.366519 0.003471 0.088787 0.271524 0.002817 4.031141 0.002
144
+ C C110 1 0.42986875 0.35665166 0.82088696 1 -0.038812 0.004035 -0.101461 -0.237173 0.00295 3.960449 0.002
145
+ C C111 1 0.07013220 0.17911689 0.64334387 1 -0.039488 0.004027 -0.101531 -0.237348 0.002944 3.960324 0.002
146
+ C C112 1 0.57010844 0.64333807 0.17912292 1 -0.039632 0.004038 -0.101475 -0.237275 0.002952 3.960225 0.002
147
+ C C113 1 0.92990735 0.82088607 0.35665167 1 -0.039794 0.004051 -0.101418 -0.237224 0.002962 3.960122 0.002
148
+ C C114 1 0.41509497 0.50022343 0.83203932 1 1.591296 0.020179 0.228641 0.594843 0.019523 4.180498 0.018
149
+ C C115 1 0.08490184 0.16795715 0.49977441 1 1.591035 0.020144 0.228694 0.594795 0.019488 4.18078 0.018
150
+ C C116 1 0.58487839 0.49977018 0.16795514 1 1.591195 0.020192 0.228586 0.594579 0.019539 4.180886 0.018
151
+ C C117 1 0.91511998 0.83204322 0.50022565 1 1.590891 0.020245 0.228574 0.594645 0.019591 4.18075 0.018
152
+ C C118 1 0.78571476 0.95442070 0.69246630 1 1.520024 0.017772 0.216172 0.579747 0.017936 4.165425 0.015
153
+ C C119 1 0.71426094 0.30753182 0.04558186 1 1.519509 0.01785 0.216152 0.579668 0.018013 4.164936 0.015
154
+ C C120 1 0.21428127 0.04559362 0.30752142 1 1.519531 0.017822 0.215935 0.579183 0.01799 4.16535 0.015
155
+ C C121 1 0.28572994 0.69246853 0.95441108 1 1.519558 0.01784 0.215996 0.579457 0.01801 4.165259 0.015
156
+ C C122 1 0.42156872 0.40934167 0.65624531 1 0.416451 -0.000223 0.082845 0.274824 -0.000323 4.066846 0.0
157
+ C C123 1 0.07844027 0.34375731 0.59065338 1 0.416234 -0.000221 0.082689 0.274659 -0.000322 4.0669 0.0
158
+ C C124 1 0.57842488 0.59064463 0.34375939 1 0.416343 -0.000223 0.082748 0.274539 -0.000323 4.067054 0.0
159
+ C C125 1 0.92157670 0.65624784 0.40934782 1 0.416077 -0.000224 0.082728 0.274558 -0.000325 4.066979 0.0
160
+ C C126 1 0.69247897 0.02695442 0.71849005 1 0.002411 -0.001748 -0.02743 -0.069981 -0.003109 3.998376 -0.002
161
+ C C127 1 0.80750869 0.28150578 0.97305363 1 0.002161 -0.001754 -0.027412 -0.069809 -0.003116 3.998309 -0.002
162
+ C C128 1 0.30751252 0.97305737 0.28150287 1 0.002188 -0.001754 -0.027494 -0.069978 -0.003116 3.998393 -0.002
163
+ C C129 1 0.19248920 0.71849338 0.02694048 1 0.001836 -0.001756 -0.027534 -0.069931 -0.003118 3.998269 -0.002
164
+ C C130 1 0.41260976 0.38930063 0.46075337 1 -0.021612 -0.001561 -0.101512 -0.201249 -0.001579 3.978372 -0.001
165
+ C C131 1 0.08739319 0.53925186 0.61069997 1 -0.021674 -0.001554 -0.101461 -0.201181 -0.001572 3.978321 -0.001
166
+ C C132 1 0.58738972 0.61069776 0.53925049 1 -0.021604 -0.001566 -0.101499 -0.201251 -0.001584 3.978296 -0.001
167
+ C C133 1 0.91260972 0.46075308 0.38930874 1 -0.021673 -0.001559 -0.101456 -0.200923 -0.001576 3.978207 -0.001
168
+ C C134 1 0.62899702 0.30203858 0.40706359 1 -0.080218 -0.000316 -0.026574 -0.082751 -0.001488 4.001674 -0.001
169
+ C C135 1 0.87100623 0.59293358 0.69795949 1 -0.080143 -0.000307 -0.02655 -0.08259 -0.001478 4.001702 -0.001
170
+ C C136 1 0.37099446 0.69796352 0.59293288 1 -0.080268 -0.000324 -0.026603 -0.082728 -0.001497 4.001802 -0.001
171
+ C C137 1 0.12898868 0.40707200 0.30204487 1 -0.080686 -0.000313 -0.026608 -0.082851 -0.001485 4.001857 -0.001
172
+ C C138 1 0.70790732 0.25446912 0.34615593 1 1.571004 0.038664 0.232056 0.612562 0.037441 4.169774 0.034
173
+ C C139 1 0.79210302 0.65384619 0.74553070 1 1.570226 0.038535 0.23185 0.612264 0.037303 4.16993 0.034
174
+ C C140 1 0.29209672 0.74552516 0.65384380 1 1.569921 0.038768 0.23212 0.612667 0.037534 4.169944 0.034
175
+ C C141 1 0.20789124 0.34616737 0.25446488 1 1.570914 0.038595 0.232123 0.612521 0.037365 4.16965 0.034
176
+ C C142 1 0.73860337 0.10238269 0.69149077 1 -0.056415 0.004201 -0.077068 -0.058364 0.002823 3.967758 0.003
177
+ C C143 1 0.76139088 0.30850413 0.89762114 1 -0.056089 0.004218 -0.077076 -0.058536 0.002837 3.967766 0.003
178
+ C C144 1 0.26138319 0.89762778 0.30850767 1 -0.055776 0.004213 -0.0769 -0.058281 0.002833 3.96758 0.003
179
+ C C145 1 0.23862604 0.69149040 0.10236834 1 -0.055649 0.004219 -0.076906 -0.058314 0.002838 3.96741 0.003
180
+ C C146 1 0.43667183 0.30160089 0.77414117 1 0.389098 -0.000289 0.082702 0.279049 -0.000419 4.066031 0.0
181
+ C C147 1 0.06333608 0.22586256 0.69839287 1 0.389575 -0.000288 0.082768 0.279178 -0.000418 4.06588 0.0
182
+ C C148 1 0.56331034 0.69838707 0.22586853 1 0.390078 -0.00029 0.082655 0.278923 -0.000419 4.066046 0.0
183
+ C C149 1 0.93670758 0.77413800 0.30160333 1 0.389379 -0.000291 0.082761 0.279108 -0.000422 4.06589 0.0
184
+ C C150 1 0.48430636 0.34472469 0.40360609 1 -0.045875 0.00797 -0.0768 -0.067976 0.006122 3.985033 0.005
185
+ C C151 1 0.01568888 0.59639536 0.65527622 1 -0.045698 0.007938 -0.076899 -0.068179 0.006097 3.985364 0.005
186
+ C C152 1 0.51568603 0.65527800 0.59639069 1 -0.045632 0.007993 -0.076834 -0.068068 0.00614 3.985244 0.005
187
+ C C153 1 0.98430472 0.40360775 0.34473121 1 -0.044942 0.007952 -0.076879 -0.068102 0.006109 3.985107 0.005
188
+ C C154 1 0.55930658 0.02003859 0.77378606 1 -0.039722 0.004496 -0.080444 -0.064235 0.003349 3.986838 0.003
189
+ C C155 1 0.94068513 0.22621433 0.97996503 1 -0.039906 0.004512 -0.080515 -0.0645 0.003362 3.986898 0.003
190
+ C C156 1 0.44068962 0.97996237 0.22620780 1 -0.039925 0.004507 -0.080434 -0.064343 0.003358 3.986934 0.003
191
+ C C157 1 0.05931476 0.77378592 0.02003603 1 -0.039723 0.004513 -0.080449 -0.064447 0.003362 3.986806 0.003
192
+ C C158 1 0.42984076 0.32714471 0.69192710 1 0.022024 0.003838 -0.114382 -0.332551 0.003074 3.995153 0.002
193
+ C C159 1 0.07017244 0.30807517 0.67285065 1 0.022337 0.00383 -0.114337 -0.332488 0.003068 3.995125 0.002
194
+ C C160 1 0.57015499 0.67284211 0.30808295 1 0.021523 0.003841 -0.114204 -0.332208 0.003076 3.995126 0.002
195
+ C C161 1 0.92985836 0.69192464 0.32714961 1 0.0225 0.003855 -0.114252 -0.332401 0.003088 3.994951 0.002
196
+ C C162 1 0.63054945 0.34791680 0.52677220 1 -0.105188 -0.001609 -0.102037 -0.209654 -0.001636 4.007649 -0.001
197
+ C C163 1 0.86945922 0.47322672 0.65207963 1 -0.10512 -0.001601 -0.102003 -0.209654 -0.001627 4.007693 -0.001
198
+ C C164 1 0.36945646 0.65207509 0.47322674 1 -0.105124 -0.001615 -0.101977 -0.209768 -0.001641 4.007844 -0.001
199
+ C C165 1 0.13054121 0.52677531 0.34792265 1 -0.105281 -0.001606 -0.102002 -0.209754 -0.001632 4.007814 -0.001
200
+ C C166 1 0.65672077 0.16902426 0.72040847 1 -0.025037 -0.000771 -0.106593 -0.21648 -0.000736 3.995778 -0.001
201
+ C C167 1 0.84327883 0.27959450 0.83097734 1 -0.025152 -0.000773 -0.106543 -0.216358 -0.000738 3.995891 -0.001
202
+ C C168 1 0.34326120 0.83098063 0.27959707 1 -0.025161 -0.000773 -0.106539 -0.216238 -0.000737 3.995633 -0.001
203
+ C C169 1 0.15675381 0.72040247 0.16901420 1 -0.024893 -0.000773 -0.106555 -0.216332 -0.000738 3.995459 -0.001
204
+ C C170 1 0.18560912 0.45963938 0.07653068 1 1.354467 0.005787 0.250511 0.484434 0.005948 4.042535 0.005
205
+ C C171 1 0.31438164 0.92347987 0.54036660 1 1.353618 0.005817 0.250548 0.484103 0.00598 4.042751 0.006
206
+ C C172 1 0.81439221 0.54036019 0.92347496 1 1.355278 0.005809 0.250529 0.484325 0.00598 4.042519 0.006
207
+ C C173 1 0.68560190 0.07653348 0.45963781 1 1.35521 0.005785 0.25041 0.48406 0.005955 4.042631 0.005
208
+ C C174 1 0.70107789 0.30387246 0.46926830 1 0.066102 0.007193 -0.076977 -0.055681 0.005292 3.960198 0.004
209
+ C C175 1 0.79892351 0.53072891 0.69612632 1 0.066082 0.007162 -0.076951 -0.05562 0.005267 3.960122 0.004
210
+ C C176 1 0.29892103 0.69612367 0.53072700 1 0.066291 0.007215 -0.07691 -0.055604 0.005308 3.960109 0.004
211
+ C C177 1 0.20107280 0.46927553 0.30387471 1 0.066307 0.007178 -0.076903 -0.055374 0.005279 3.959994 0.004
212
+ C C178 1 0.21275028 0.38045316 0.05171373 1 -0.042864 0.001952 -0.161091 -0.295922 0.001477 3.916422 0.001
213
+ C C179 1 0.28723678 0.94829063 0.61955510 1 -0.042519 0.001959 -0.161048 -0.295622 0.001483 3.916038 0.001
214
+ C C180 1 0.78724028 0.61954575 0.94829225 1 -0.042649 0.001957 -0.161025 -0.295887 0.001483 3.916177 0.001
215
+ C C181 1 0.71275992 0.05171309 0.38045238 1 -0.042592 0.001956 -0.161036 -0.29575 0.001482 3.916328 0.001
216
+ C C182 1 0.05878779 0.35652473 0.06700130 1 -0.01183 0.000352 -0.164634 -0.15715 -2e-05 3.895264 0.0
217
+ C C183 1 0.44119999 0.93300129 0.64348269 1 -0.012054 0.000352 -0.16443 -0.156937 -2e-05 3.89463 0.0
218
+ C C184 1 0.94119870 0.64347962 0.93300210 1 -0.011912 0.000352 -0.164457 -0.156786 -2e-05 3.894484 0.0
219
+ C C185 1 0.55880491 0.06700025 0.35651514 1 -0.011638 0.000352 -0.164389 -0.156716 -2e-05 3.894554 0.0
220
+ C C186 1 0.95432639 0.41504397 0.11570199 1 0.275435 0.000857 -0.058692 -0.05404 0.000525 3.843442 0.0
221
+ C C187 1 0.54565966 0.88430378 0.58496222 1 0.2753 0.000859 -0.058821 -0.054277 0.000527 3.843201 0.0
222
+ C C188 1 0.04566642 0.58496155 0.88430552 1 0.275461 0.000857 -0.058866 -0.054319 0.000526 3.843443 0.0
223
+ C C189 1 0.45433017 0.11569653 0.41503259 1 0.275307 0.000857 -0.058783 -0.054375 0.000525 3.843529 0.0
224
+ C C190 1 0.98055619 0.54517739 0.14686331 1 0.258956 0.000336 -0.135053 -0.262328 0.000221 3.909877 0.0
225
+ C C191 1 0.51942521 0.85313840 0.45483108 1 0.25935 0.000337 -0.135002 -0.26236 0.000222 3.909579 0.0
226
+ C C192 1 0.01945004 0.45483015 0.85313575 1 0.259047 0.000337 -0.135012 -0.262218 0.000222 3.909575 0.0
227
+ C C193 1 0.48053834 0.14686837 0.54516535 1 0.259269 0.000336 -0.134967 -0.262078 0.000221 3.909677 0.0
228
+ C C194 1 0.47521061 0.08639288 0.80186150 1 0.003147 -0.000815 -0.101498 -0.200961 -0.000826 3.992675 -0.001
229
+ C C195 1 0.02478872 0.19814384 0.91360663 1 0.003196 -0.000819 -0.101479 -0.200927 -0.00083 3.992359 -0.001
230
+ C C196 1 0.52477921 0.91360129 0.19813999 1 0.002019 -0.000818 -0.101489 -0.200927 -0.000828 3.992437 -0.001
231
+ C C197 1 0.97522835 0.80185769 0.08639487 1 0.002517 -0.000819 -0.10146 -0.200809 -0.00083 3.992431 -0.001
232
+ N N198 1 0.04267225 0.47644942 0.11109073 1 -1.208391 0.009094 -0.275707 -0.05178 0.006736 3.64174 0.007
233
+ N N199 1 0.45730578 0.88891766 0.52355634 1 -1.208155 0.009133 -0.275609 -0.051484 0.006766 3.641544 0.007
234
+ N N200 1 0.95732219 0.52355433 0.88891472 1 -1.2084 0.009127 -0.275644 -0.051781 0.006761 3.641601 0.007
235
+ N N201 1 0.54266576 0.11109155 0.47644022 1 -1.2083 0.009101 -0.27568 -0.051641 0.006741 3.641527 0.007
236
+ O O202 1 0.39744011 0.57410496 0.79561947 1 -1.19994 0.070513 -0.304683 -0.568824 0.051176 2.350806 0.035
237
+ O O203 1 0.10255994 0.20437144 0.42589159 1 -1.200138 0.070485 -0.304762 -0.56889 0.051129 2.350547 0.035
238
+ O O204 1 0.60253928 0.42589257 0.20435950 1 -1.199822 0.070486 -0.304546 -0.568599 0.051144 2.35073 0.035
239
+ O O205 1 0.89744967 0.79563558 0.57410374 1 -1.199997 0.070524 -0.30453 -0.568603 0.051154 2.350698 0.035
240
+ O O206 1 0.44171243 0.22107978 0.81331766 1 -1.093596 0.000981 -0.152893 -0.21374 0.000661 2.546564 0.001
241
+ O O207 1 0.05829622 0.18668875 0.77891701 1 -1.093478 0.000986 -0.152942 -0.213817 0.000665 2.546601 0.001
242
+ O O208 1 0.55826835 0.77890931 0.18669538 1 -1.093578 0.000984 -0.152911 -0.213785 0.000663 2.546642 0.001
243
+ O O209 1 0.94175803 0.81331305 0.22107988 1 -1.093433 0.000985 -0.152963 -0.213776 0.000664 2.546764 0.001
244
+ O O210 1 0.41351768 0.43851145 0.57526659 1 -1.095964 0.001611 -0.1457 -0.20639 0.001054 2.595446 0.001
245
+ O O211 1 0.08649283 0.42473662 0.56148476 1 -1.096033 0.001603 -0.145735 -0.206557 0.001049 2.595599 0.001
246
+ O O212 1 0.58648580 0.56147490 0.42473804 1 -1.096166 0.001616 -0.145712 -0.206344 0.001058 2.595386 0.001
247
+ O O213 1 0.91351477 0.57527028 0.43851658 1 -1.096016 0.001605 -0.145625 -0.206311 0.00105 2.595243 0.001
248
+ O O214 1 0.64001282 0.24701299 0.29311555 1 -1.20976 0.085257 -0.316679 -0.565072 0.059382 2.358626 0.04
249
+ O O215 1 0.86000062 0.70689639 0.75296707 1 -1.209593 0.085187 -0.316501 -0.56494 0.059299 2.358174 0.04
250
+ O O216 1 0.35998043 0.75297093 0.70688748 1 -1.208847 0.085212 -0.316615 -0.564988 0.059401 2.358938 0.04
251
+ O O217 1 0.14000009 0.29312345 0.24701641 1 -1.209942 0.085186 -0.316659 -0.564971 0.05932 2.358261 0.04
252
+ O O218 1 0.74128431 0.88589667 0.72223964 1 -1.190644 0.059906 -0.308384 -0.565974 0.040765 2.292125 0.027
253
+ O O219 1 0.75869807 0.27776277 0.11411286 1 -1.189941 0.060021 -0.30843 -0.565996 0.040898 2.2926 0.027
254
+ O O220 1 0.25872762 0.11411952 0.27774912 1 -1.190201 0.059962 -0.30828 -0.565791 0.040844 2.292621 0.027
255
+ O O221 1 0.24128166 0.72224473 0.88588083 1 -1.190325 0.060072 -0.308385 -0.565968 0.040912 2.292886 0.027
256
+ O O222 1 0.91110238 0.95805273 0.64535769 1 -1.215304 0.072196 -0.295892 -0.593072 0.056254 2.250875 0.034
257
+ O O223 1 0.58887390 0.35463784 0.04194982 1 -1.215362 0.072205 -0.295849 -0.592868 0.056242 2.250688 0.034
258
+ O O224 1 0.08889128 0.04196879 0.35463083 1 -1.215346 0.072248 -0.295767 -0.592671 0.056268 2.250804 0.034
259
+ O O225 1 0.41110871 0.64536023 0.95803321 1 -1.215264 0.07219 -0.295664 -0.592562 0.056232 2.250857 0.034
260
+ O O226 1 0.51366123 0.80528991 0.82757927 1 -1.246601 0.038239 -0.557037 -0.754565 0.028733 2.024268 0.018
261
+ O O227 1 0.98634533 0.17242379 0.19470322 1 -1.246713 0.038309 -0.556949 -0.75454 0.028783 2.024426 0.018
262
+ O O228 1 0.48633365 0.19470906 0.17242444 1 -1.246596 0.038322 -0.556931 -0.754462 0.028798 2.024741 0.018
263
+ O O229 1 0.01364904 0.82758001 0.80529993 1 -1.246452 0.038342 -0.556885 -0.754321 0.028803 2.024693 0.018
264
+ O O230 1 0.28043786 0.50393262 0.06843951 1 -1.193985 0.056887 -0.294257 -0.527232 0.039478 2.338234 0.025
265
+ O O231 1 0.21954648 0.93157834 0.49606956 1 -1.1936 0.057021 -0.294375 -0.527105 0.039545 2.338669 0.025
266
+ O O232 1 0.71956501 0.49606217 0.93156426 1 -1.194688 0.057011 -0.29424 -0.527053 0.039543 2.338724 0.025
267
+ O O233 1 0.78042500 0.06844820 0.50393478 1 -1.194846 0.05691 -0.294181 -0.527002 0.039479 2.338125 0.025
268
+ O O234 1 0.42975536 0.47252629 0.90567243 1 -1.214791 0.064169 -0.307934 -0.583627 0.045355 2.38876 0.027
269
+ O O235 1 0.07023508 0.09432344 0.52747937 1 -1.214706 0.064161 -0.307862 -0.583513 0.045336 2.388916 0.027
270
+ O O236 1 0.57021092 0.52748535 0.09432188 1 -1.2148 0.064318 -0.307908 -0.583454 0.045435 2.389711 0.027
271
+ O O237 1 0.92979611 0.90567825 0.47251693 1 -1.214761 0.064358 -0.307979 -0.583626 0.045466 2.389878 0.027
272
+ O O238 1 0.84123529 0.22089642 0.35259038 1 -1.220938 0.083571 -0.320939 -0.590608 0.05859 2.46403 0.035
273
+ O O239 1 0.65877246 0.64740682 0.77911566 1 -1.220471 0.083356 -0.320796 -0.590557 0.058477 2.463054 0.035
274
+ O O240 1 0.15876942 0.77910571 0.64740790 1 -1.220919 0.083776 -0.321094 -0.590778 0.058698 2.464933 0.035
275
+ O O241 1 0.34122295 0.35260672 0.22088151 1 -1.220439 0.083424 -0.32094 -0.590669 0.058514 2.463186 0.035
qmof_database/relaxed_structures/qmof-825c2c6.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH20C35(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.48911851
5
+ _cell_length_b 17.87540113
6
+ _cell_length_c 28.05332606
7
+ _cell_angle_alpha 89.91985174
8
+ _cell_angle_beta 90.14857490
9
+ _cell_angle_gamma 89.90954911
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH20C35(NO3)2
12
+ _chemical_formula_sum 'Zn2 H40 C70 N4 O12'
13
+ _cell_volume 8268.66060346
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 0.41609118 0.49971968 0.49991760 1 1.244178 0 0.662468 0.806635 0 2.450316 0
35
+ Zn Zn1 1 0.58398076 0.50014292 0.49932580 1 1.263103 0 0.662145 0.805853 0 2.450449 0
36
+ H H2 1 0.64602318 0.36962302 0.12216760 1 0.120823 0 0.11601 0.121052 0 0.980006 0
37
+ H H3 1 0.37584147 0.65166405 0.87720362 1 0.118075 0 0.116222 0.121611 0 0.980266 0
38
+ H H4 1 0.41124327 0.42058407 0.65088549 1 0.075423 0 0.105773 0.110888 0 0.989336 0
39
+ H H5 1 0.58541838 0.58319229 0.34912743 1 0.07654 0 0.105802 0.11109 0 0.988952 0
40
+ H H6 1 0.41281369 0.41750131 0.74037690 1 0.060448 0 0.107045 0.115268 0 0.983046 0
41
+ H H7 1 0.58352481 0.58762897 0.25965266 1 0.066928 0 0.106858 0.114399 0 0.983421 0
42
+ H H8 1 0.62151819 0.35170847 0.87724817 1 0.117395 0 0.116331 0.12137 0 0.979103 0
43
+ H H9 1 0.35738667 0.63500541 0.12266730 1 0.118965 0 0.116303 0.121637 0 0.979755 0
44
+ H H10 1 0.62531581 0.35131414 0.96547656 1 0.061631 0 0.107251 0.105902 0 1.004648 0
45
+ H H11 1 0.35731007 0.63892830 0.03447351 1 0.076345 0 0.107386 0.106468 0 1.004044 0
46
+ H H12 1 0.64573742 0.36728156 0.03391640 1 0.072075 0 0.107481 0.106679 0 1.004251 0
47
+ H H13 1 0.37262174 0.65172665 0.96540033 1 0.044623 0 0.107369 0.10675 0 1.004014 0
48
+ H H14 1 0.36901589 0.87851495 0.51561457 1 0.049918 0 0.103754 0.105874 0 0.992289 0
49
+ H H15 1 0.63088166 0.12206865 0.52019819 1 0.05249 0 0.103865 0.105769 0 0.992319 0
50
+ H H16 1 0.36952948 0.12179428 0.51611535 1 0.056374 0 0.103497 0.1058 0 0.99322 0
51
+ H H17 1 0.63014970 0.87730322 0.52298158 1 0.062473 0 0.103373 0.105585 0 0.993328 0
52
+ H H18 1 0.36989550 0.73907606 0.50608453 1 0.074452 0 0.104231 0.108243 0 1.001792 0
53
+ H H19 1 0.63019919 0.26151816 0.51028984 1 0.116082 0 0.104307 0.10872 0 1.000813 0
54
+ H H20 1 0.37026612 0.26125265 0.50632787 1 0.129367 0 0.103049 0.107308 0 1.003601 0
55
+ H H21 1 0.62966166 0.73793454 0.51311469 1 0.09479 0 0.102611 0.105929 0 1.004397 0
56
+ H H22 1 0.13483046 0.41250911 0.44667701 1 0.079294 0 0.118786 0.127753 0 0.976861 0
57
+ H H23 1 0.86473200 0.58834210 0.55266670 1 0.081589 0 0.118706 0.127451 0 0.977149 0
58
+ H H24 1 0.13561521 0.58741877 0.55334920 1 0.084917 0 0.119717 0.128686 0 0.975449 0
59
+ H H25 1 0.86503471 0.41142966 0.44734962 1 0.079962 0 0.120034 0.129131 0 0.975336 0
60
+ H H26 1 0.28739294 0.41666031 0.44872151 1 0.129112 0 0.131685 0.105789 0 0.976168 0
61
+ H H27 1 0.71217881 0.58405202 0.55017528 1 0.137531 0 0.131055 0.105463 0 0.97929 0
62
+ H H28 1 0.28817632 0.58321371 0.55078099 1 0.137044 0 0.133996 0.111322 0 0.963302 0
63
+ H H29 1 0.71249010 0.41555071 0.44942455 1 0.139652 0 0.134482 0.111208 0 0.960036 0
64
+ H H30 1 0.41387904 0.32662704 0.33629966 1 0.05577 0 0.091195 0.123575 0 1.002636 0
65
+ H H31 1 0.41846289 0.37757484 0.39073873 1 0.071814 0 0.092829 0.138363 0 1.018433 0
66
+ H H32 1 0.33745347 0.39246672 0.35020017 1 0.002112 0 0.08958 0.120319 0 0.996994 0
67
+ H H33 1 0.59324524 0.67148047 0.66325880 1 0.040265 0 0.090975 0.123976 0 1.002159 0
68
+ H H34 1 0.66575112 0.60292529 0.64741484 1 0.017154 0 0.089158 0.119793 0 0.998247 0
69
+ H H35 1 0.58359304 0.62208955 0.60849070 1 0.054392 0 0.092271 0.136452 0 1.022491 0
70
+ H H36 1 0.33527189 0.39156114 0.26230287 1 0.070289 0 0.094859 0.128259 0 0.990945 0
71
+ H H37 1 0.39825138 0.40186013 0.21159187 1 0.046053 0 0.089754 0.119082 0 1.01968 0
72
+ H H38 1 0.41977310 0.33177504 0.25457605 1 0.061554 0 0.096069 0.12982 0 0.989174 0
73
+ H H39 1 0.60915900 0.59448035 0.78704326 1 0.016168 0 0.089716 0.119196 0 1.018082 0
74
+ H H40 1 0.66929780 0.60529841 0.73519729 1 0.065866 0 0.094345 0.127494 0 0.992687 0
75
+ H H41 1 0.58682990 0.66657599 0.74559141 1 0.078703 0 0.096645 0.131329 0 0.988674 0
76
+ C C42 1 0.49998604 0.35263463 0.50195749 1 1.553418 0 0.211499 0.585196 0 4.181772 0
77
+ C C43 1 0.50017183 0.64721496 0.50327000 1 1.591366 0 0.210773 0.584835 0 4.182597 0
78
+ C C44 1 0.50006707 0.49630138 0.40636207 1 1.59755 0 0.218034 0.606193 0 4.161642 0
79
+ C C45 1 0.49981169 0.50380607 0.59314683 1 1.575009 0 0.216089 0.602162 0 4.164743 0
80
+ C C46 1 0.55395675 0.45070229 0.17963872 1 1.381229 0 0.240022 0.436193 0 4.110827 0
81
+ C C47 1 0.45394718 0.55860026 0.81986004 1 1.337407 0 0.239876 0.434708 0 4.109459 0
82
+ C C48 1 0.44654340 0.54984372 0.17991459 1 1.350959 0 0.240038 0.435086 0 4.112023 0
83
+ C C49 1 0.54586728 0.44698864 0.81982546 1 1.315877 0 0.239113 0.434831 0 4.111128 0
84
+ C C50 1 0.54691593 0.54726923 0.27920378 1 0.081436 0 -0.091108 -0.156531 0 4.033158 0
85
+ C C51 1 0.45107782 0.45626792 0.72062560 1 0.073277 0 -0.091558 -0.158103 0 4.033895 0
86
+ C C52 1 0.54774578 0.54483865 0.32862395 1 -0.044151 0 -0.087927 -0.092813 0 4.022741 0
87
+ C C53 1 0.45038476 0.45795723 0.67118818 1 -0.096196 0 -0.088365 -0.09265 0 4.022161 0
88
+ C C54 1 0.45122769 0.44131117 0.32777400 1 0.073449 0 0.000445 0.108277 0 3.885144 0
89
+ C C55 1 0.55081985 0.55826542 0.67141804 1 0.000787 0 0.000924 0.108927 0 3.884638 0
90
+ C C56 1 0.45029184 0.44366494 0.27740122 1 -0.02622 0 -0.00292 0.047999 0 3.89772 0
91
+ C C57 1 0.55220052 0.55617386 0.72178780 1 -0.00586 0 -0.003394 0.04762 0 3.897587 0
92
+ C C58 1 0.49837689 0.49696501 0.25427661 1 0.247942 0 0.083683 0.134223 0 4.012391 0
93
+ C C59 1 0.50181113 0.50508295 0.74526886 1 0.35491 0 0.084366 0.134693 0 4.00739 0
94
+ C C60 1 0.50108170 0.50197526 0.10176795 1 0.018644 0 0.003861 0.036395 0 4.000046 0
95
+ C C61 1 0.49925063 0.50199643 0.89786945 1 0.013932 0 0.003657 0.035183 0 4.003953 0
96
+ C C62 1 0.55356144 0.45298088 0.12693055 1 0.032518 0 -0.012203 -0.073535 0 4.003108 0
97
+ C C63 1 0.45397039 0.55659256 0.87258212 1 -0.004081 0 -0.011989 -0.071663 0 4.001134 0
98
+ C C64 1 0.60531143 0.40592095 0.10196508 1 -0.038811 0 -0.06856 -0.066673 0 3.975813 0
99
+ C C65 1 0.40957083 0.60977721 0.89747024 1 -0.047997 0 -0.06832 -0.067516 0 3.974123 0
100
+ C C66 1 0.44873309 0.55048784 0.12716452 1 0.017698 0 -0.011534 -0.07139 0 3.998812 0
101
+ C C67 1 0.54430022 0.44746929 0.87257842 1 0.033368 0 -0.012244 -0.07525 0 4.003698 0
102
+ C C68 1 0.49939082 0.49297363 0.35291164 1 -0.061903 0 -0.014116 -0.080668 0 3.941827 0
103
+ C C69 1 0.50065197 0.50786439 0.64657290 1 0.016596 0 -0.01409 -0.079122 0 3.940558 0
104
+ C C70 1 0.54806928 0.44821003 0.97373870 1 0.011169 0 0.005428 0.041505 0 3.9745 0
105
+ C C71 1 0.44927824 0.55369176 0.02592724 1 -0.025972 0 0.004629 0.039465 0 3.97606 0
106
+ C C72 1 0.45165775 0.55597614 0.97379150 1 0.07812 0 0.005289 0.040405 0 3.975115 0
107
+ C C73 1 0.55200024 0.45101021 0.02580458 1 -0.065309 0 0.004983 0.041474 0 3.975693 0
108
+ C C74 1 0.49964423 0.50207409 0.94887859 1 -0.059049 0 0.004031 0.001245 0 3.913716 0
109
+ C C75 1 0.50079257 0.50225727 0.05075558 1 -0.092272 0 0.003808 0.000523 0 3.915038 0
110
+ C C76 1 0.59014212 0.39437436 0.94726000 1 -0.005367 0 -0.081346 -0.122239 0 3.971161 0
111
+ C C77 1 0.39829712 0.60032576 0.05256022 1 -0.041938 0 -0.081889 -0.122093 0 3.97053 0
112
+ C C78 1 0.58828698 0.39375791 0.89748118 1 -0.073743 0 -0.068159 -0.06542 0 3.973298 0
113
+ C C79 1 0.39764922 0.59867914 0.10234952 1 -0.082134 0 -0.068388 -0.068082 0 3.974709 0
114
+ C C80 1 0.60430452 0.40499927 0.05219556 1 -0.04529 0 -0.081506 -0.123115 0 3.973483 0
115
+ C C81 1 0.40826973 0.60912271 0.94725341 1 0.001401 0 -0.081518 -0.122799 0 3.972825 0
116
+ C C82 1 0.42588405 0.84734421 0.51530129 1 0.000906 0 -0.085144 -0.129936 0 3.957075 0
117
+ C C83 1 0.57399590 0.15286170 0.51707533 1 -0.004489 0 -0.085365 -0.130238 0 3.958592 0
118
+ C C84 1 0.42641226 0.15271101 0.51477766 1 -0.001737 0 -0.086612 -0.132137 0 3.962252 0
119
+ C C85 1 0.57334677 0.84668035 0.51943176 1 0.007444 0 -0.086341 -0.131945 0 3.961623 0
120
+ C C86 1 0.42631639 0.77014684 0.50999464 1 -0.006789 0 -0.084101 -0.08946 0 3.997067 0
121
+ C C87 1 0.57369556 0.23004256 0.51146869 1 -0.046745 0 -0.084097 -0.089477 0 3.996504 0
122
+ C C88 1 0.42677421 0.22986751 0.50923657 1 -0.067626 0 -0.085701 -0.091983 0 4.001252 0
123
+ C C89 1 0.57311194 0.76952364 0.51399217 1 -0.044548 0 -0.085477 -0.091002 0 4.001332 0
124
+ C C90 1 0.49979601 0.73051856 0.50906558 1 -0.081134 0 -0.017813 -0.031267 0 3.961102 0
125
+ C C91 1 0.50024755 0.26925940 0.50737542 1 -0.038454 0 -0.017583 -0.029926 0 3.960309 0
126
+ C C92 1 0.49957952 0.88693082 0.51976833 1 0.066746 0 -0.00043 0.142889 0 4.123499 0
127
+ C C93 1 0.50022066 0.11290472 0.51852922 1 0.072146 0 0.000323 0.143213 0 4.124044 0
128
+ C C94 1 0.49971704 0.96580136 0.52258797 1 -0.074005 0 -0.04707 -0.112674 0 4.135843 0
129
+ C C95 1 0.50011255 0.03410358 0.52212987 1 -0.301455 0 -0.046676 -0.110597 0 4.135491 0
130
+ C C96 1 0.16653257 0.45115979 0.47016261 1 0.018186 0 -0.069154 -0.169918 0 3.909211 0
131
+ C C97 1 0.83327668 0.54923744 0.52938097 1 0.004045 0 -0.069335 -0.169681 0 3.908296 0
132
+ C C98 1 0.16694817 0.54881602 0.52970659 1 0.027064 0 -0.068161 -0.167636 0 3.905461 0
133
+ C C99 1 0.83345984 0.45046532 0.47059061 1 0.020596 0 -0.068099 -0.168295 0 3.904797 0
134
+ C C100 1 0.25062579 0.45312927 0.47113275 1 0.499449 0 0.065688 0.10758 0 3.920141 0
135
+ C C101 1 0.74919325 0.54720890 0.52815707 1 0.491244 0 0.065734 0.107118 0 3.9194 0
136
+ C C102 1 0.25104704 0.54687052 0.52843976 1 0.488101 0 0.067072 0.107203 0 3.9172 0
137
+ C C103 1 0.74934705 0.45239095 0.47158010 1 0.49329 0 0.06706 0.108395 0 3.914879 0
138
+ C C104 1 0.12279393 0.50001396 0.50000700 1 0.013182 0 0.021982 0.176323 0 4.106866 0
139
+ C C105 1 0.87731857 0.49988031 0.50003421 1 0.16247 0 0.021977 0.175948 0 4.104896 0
140
+ C C106 1 0.03702251 0.50001607 0.50011337 1 -0.234258 0 -0.026858 -0.089634 0 4.080254 0
141
+ C C107 1 0.96309655 0.49996250 0.50010711 1 -0.122925 0 -0.026443 -0.088886 0 4.078885 0
142
+ C C108 1 0.40313814 0.38147681 0.35284677 1 -0.065974 0 -0.239405 -0.404577 0 3.982165 0
143
+ C C109 1 0.60056083 0.61665387 0.64606657 1 -0.046005 0 -0.240227 -0.405164 0 3.98293 0
144
+ C C110 1 0.39844263 0.38968734 0.24986186 1 -0.115926 0 -0.235801 -0.388685 0 3.987196 0
145
+ C C111 1 0.60699129 0.60808024 0.74897555 1 -0.091636 0 -0.236142 -0.389374 0 3.989345 0
146
+ N N112 1 0.49999376 0.49972839 0.20277257 1 -1.180083 0 -0.233766 -0.220776 0 3.618709 0
147
+ N N113 1 0.50021563 0.50315196 0.79679212 1 -1.20831 0 -0.233183 -0.218774 0 3.612057 0
148
+ N N114 1 0.29191576 0.50001466 0.49969179 1 -1.203225 0 -0.314331 -0.184057 0 3.505237 0
149
+ N N115 1 0.70818291 0.49980349 0.49980655 1 -1.205047 0 -0.314543 -0.184129 0 3.504759 0
150
+ O O116 1 0.43090931 0.38472474 0.49983046 1 -1.174033 0 -0.321041 -0.555254 0 2.329576 0
151
+ O O117 1 0.56927468 0.61520654 0.50126527 1 -1.173042 0 -0.32049 -0.55497 0 2.328246 0
152
+ O O118 1 0.43158967 0.61455659 0.50117781 1 -1.171025 0 -0.318998 -0.549513 0 2.321939 0
153
+ O O119 1 0.56860172 0.38525922 0.50015147 1 -1.170571 0 -0.319711 -0.550663 0 2.321298 0
154
+ O O120 1 0.43161296 0.49736634 0.42725426 1 -1.164792 0 -0.31622 -0.54578 0 2.325269 0
155
+ O O121 1 0.56821702 0.50246818 0.57219624 1 -1.165414 0 -0.315549 -0.544397 0 2.325173 0
156
+ O O122 1 0.43065764 0.50030022 0.57293995 1 -1.16432 0 -0.319631 -0.551027 0 2.309965 0
157
+ O O123 1 0.56919838 0.49956385 0.42660683 1 -1.16 0 -0.319936 -0.550882 0 2.30937 0
158
+ O O124 1 0.59786568 0.40819356 0.20271098 1 -1.112035 0 -0.284999 -0.442556 0 2.055937 0
159
+ O O125 1 0.41652544 0.60600330 0.79670688 1 -1.107687 0 -0.283963 -0.441635 0 2.058001 0
160
+ O O126 1 0.58518498 0.40117080 0.79668889 1 -1.100338 0 -0.284365 -0.440662 0 2.055882 0
161
+ O O127 1 0.40054147 0.58977203 0.20321568 1 -1.104753 0 -0.285476 -0.44187 0 2.054541 0
qmof_database/relaxed_structures/qmof-82a687d.cif ADDED
@@ -0,0 +1,247 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zr3H33C42S10N3O16
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.41765091
5
+ _cell_length_b 20.53707300
6
+ _cell_length_c 33.49065644
7
+ _cell_angle_alpha 89.62725105
8
+ _cell_angle_beta 98.55069369
9
+ _cell_angle_gamma 89.90401891
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zr3H33C42S10N3O16
12
+ _chemical_formula_sum 'Zr6 H66 C84 S20 N6 O32'
13
+ _cell_volume 7765.57973592
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
+ Zr Zr0 1 0.02334300 0.08384939 0.04452942 1 2.627393 0 1.588829 2.3679 0 2.784157 0
35
+ Zr Zr1 1 0.96476296 0.88353866 0.96339470 1 2.601504 0 1.570772 2.327725 0 2.801302 0
36
+ Zr Zr2 1 0.16526703 0.93093718 0.04726053 1 2.618789 0 1.560923 2.367559 0 2.753529 0
37
+ Zr Zr3 1 0.82689754 0.03435871 0.96010765 1 2.610734 0 1.578614 2.360951 0 2.746703 0
38
+ Zr Zr4 1 0.13765394 0.02874552 0.95474695 1 2.607804 0 1.526099 2.382705 0 2.795273 0
39
+ Zr Zr5 1 0.84869090 0.93755013 0.04922455 1 2.629817 0 1.561213 2.395616 0 2.748055 0
40
+ H H6 1 0.99086296 0.13320353 0.95559575 1 0.618356 0 0.327302 0.440515 0 0.840793 0
41
+ H H7 1 0.21207756 0.89651739 0.96464628 1 0.614013 0 0.322491 0.426627 0 0.860655 0
42
+ H H8 1 0.72478395 0.91221482 0.96892843 1 0.60904 0 0.333182 0.432022 0 0.846261 0
43
+ H H9 1 0.03131744 0.98469436 0.10742177 1 0.586211 0 0.331861 0.431277 0 0.842021 0
44
+ H H10 1 0.34959733 0.97934773 0.00250724 1 0.639335 0 0.280052 0.395899 0 0.948503 0
45
+ H H11 1 0.14115049 0.82296538 0.09622191 1 0.596759 0 0.297526 0.375218 0 0.951946 0
46
+ H H12 1 0.86872386 0.83862590 0.10378830 1 0.610398 0 0.292115 0.382795 0 0.928689 0
47
+ H H13 1 0.11390823 0.09014739 0.88243779 1 0.590519 0 0.284338 0.384715 0 0.91976 0
48
+ H H14 1 0.70528329 0.08277919 0.88360485 1 0.635015 0 0.303345 0.380356 0 0.945192 0
49
+ H H15 1 0.59714417 0.06636454 0.97795311 1 0.627244 0 0.329405 0.422528 0 0.857263 0
50
+ H H16 1 0.60241109 0.92091276 0.03556969 1 0.593452 0 0.296158 0.394267 0 0.910498 0
51
+ H H17 1 0.18940930 0.98019053 0.88389129 1 0.547337 0 0.28504 0.388546 0 0.914974 0
52
+ H H18 1 0.95842977 0.82252912 0.89008899 1 0.651684 0 0.327219 0.415301 0 0.883116 0
53
+ H H19 1 0.99674654 0.11344690 0.12264880 1 0.592239 0 0.288325 0.375207 0 0.94328 0
54
+ H H20 1 0.72084180 0.02117770 0.08898513 1 0.634567 0 0.319662 0.410806 0 0.881955 0
55
+ H H21 1 0.72699694 0.14004528 0.91586387 1 0.640263 0 0.325294 0.415138 0 0.884829 0
56
+ H H22 1 0.05696394 0.78780415 0.92232754 1 0.644469 0 0.32412 0.412944 0 0.891461 0
57
+ H H23 1 0.39326779 0.95033193 0.06116369 1 0.569209 0 0.293168 0.385412 0 0.924683 0
58
+ H H24 1 0.35544044 0.98803305 0.95448190 1 0.620902 0 0.301708 0.39953 0 0.910092 0
59
+ H H25 1 0.63669171 0.99768136 0.00060810 1 0.642974 0 0.281967 0.404853 0 0.936274 0
60
+ H H26 1 0.03748380 0.87186857 0.10432237 1 0.627671 0 0.282468 0.404841 0 0.935292 0
61
+ H H27 1 0.85409702 0.05188337 0.09937232 1 0.634509 0 0.283803 0.404176 0 0.934474 0
62
+ H H28 1 0.70877420 0.48624167 0.00053306 1 0.073547 0 0.106157 0.120501 0 0.986932 0
63
+ H H29 1 0.27963772 0.47627643 0.00924631 1 0.066614 0 0.107955 0.12171 0 0.986672 0
64
+ H H30 1 0.23711993 0.03054517 0.50698463 1 0.072279 0 0.104376 0.117537 0 1.007663 0
65
+ H H31 1 0.80476240 0.00013467 0.49010758 1 0.109821 0 0.105856 0.11851 0 1.001625 0
66
+ H H32 1 0.84831758 0.98305812 0.70143535 1 0.09581 0 0.121185 0.123194 0 1.10795 0
67
+ H H33 1 0.85380612 0.89156573 0.49135920 1 0.037885 0 0.109843 0.105117 0 1.105059 0
68
+ H H34 1 0.66168835 0.87823254 0.58109559 1 0.099002 0 0.107772 0.122573 0 0.994849 0
69
+ H H35 1 0.00533869 0.02469156 0.60757062 1 0.089077 0 0.091757 0.098675 0 1.069183 0
70
+ H H36 1 0.39773861 0.81804396 0.65297576 1 0.031432 0 0.123519 0.131931 0 1.007264 0
71
+ H H37 1 0.09171500 0.10439192 0.56501994 1 0.020298 0 0.122242 0.12707 0 1.031894 0
72
+ H H38 1 0.36046443 0.05019533 0.64986935 1 0.079941 0 0.109643 0.124848 0 0.971676 0
73
+ H H39 1 0.16705327 0.87822436 0.55993318 1 0.075385 0 0.107583 0.123313 0 0.977365 0
74
+ H H40 1 0.18520830 0.04944261 0.29459145 1 0.166751 0 0.127256 0.130155 0 1.119317 0
75
+ H H41 1 0.17981363 0.14394351 0.50216758 1 0.022918 0 0.111054 0.108506 0 1.078625 0
76
+ H H42 1 0.37326646 0.15420998 0.41280984 1 0.117164 0 0.106284 0.11919 0 1.002648 0
77
+ H H43 1 0.02947895 0.00776615 0.38881167 1 0.072075 0 0.091888 0.097375 0 1.074807 0
78
+ H H44 1 0.58750391 0.20194459 0.35706165 1 0.033031 0 0.125014 0.135673 0 1.021929 0
79
+ H H45 1 0.96333057 0.92608126 0.42908164 1 0.044319 0 0.123539 0.128906 0 1.025386 0
80
+ H H46 1 0.68041548 0.97484948 0.34866356 1 0.108726 0 0.109733 0.124176 0 0.979761 0
81
+ H H47 1 0.86371480 0.14935410 0.43842687 1 0.064626 0 0.107288 0.124331 0 0.973889 0
82
+ H H48 1 0.82532826 0.18554972 0.08274281 1 0.144659 0 0.12429 0.163013 0 1.072746 0
83
+ H H49 1 0.64208161 0.44026122 0.93312285 1 0.061681 0 0.10427 0.104434 0 1.114395 0
84
+ H H50 1 0.74650576 0.25798443 0.94144326 1 0.068269 0 0.10086 0.109982 0 0.995953 0
85
+ H H51 1 0.62831090 0.34607802 0.06664553 1 0.079221 0 0.102744 0.116452 0 0.990298 0
86
+ H H52 1 0.35777818 0.54678678 0.93132877 1 0.062653 0 0.125426 0.133386 0 1.020468 0
87
+ H H53 1 0.29930821 0.76784420 0.09241941 1 0.078588 0 0.130771 0.148331 0 1.021928 0
88
+ H H54 1 0.36242569 0.59531567 0.07024766 1 0.092534 0 0.105399 0.117182 0 0.991107 0
89
+ H H55 1 0.22109561 0.72045197 0.94596700 1 0.078975 0 0.102674 0.109194 0 1.003414 0
90
+ H H56 1 0.69224138 0.80688217 0.06948290 1 0.150851 0 0.130936 0.14123 0 1.122245 0
91
+ H H57 1 0.56788812 0.57603525 0.91441191 1 0.042185 0 0.101404 0.101175 0 1.091716 0
92
+ H H58 1 0.77783393 0.70316552 0.94990910 1 0.132531 0 0.105917 0.119811 0 1.00639 0
93
+ H H59 1 0.56289348 0.63102795 0.05930216 1 0.078228 0 0.1026 0.117048 0 1.001197 0
94
+ H H60 1 0.28078768 0.15957960 0.93471543 1 0.158118 0 0.130921 0.154634 0 1.102493 0
95
+ H H61 1 0.39297138 0.42561762 0.07651630 1 0.031621 0 0.114615 0.118116 0 1.05506 0
96
+ H H62 1 0.22729514 0.25379205 0.06098043 1 0.102578 0 0.106044 0.123447 0 0.998321 0
97
+ H H63 1 0.41716985 0.33556220 0.94753027 1 0.079325 0 0.091502 0.102651 0 1.042391 0
98
+ H H64 1 0.81376814 0.86452124 0.71673324 1 0.143697 0 0.124715 0.130262 0 1.10042 0
99
+ H H65 1 0.55521393 0.99749082 0.88645578 1 0.091481 0 0.134094 0.158013 0 1.025643 0
100
+ H H66 1 0.50954028 0.99049199 0.76756477 1 0.103582 0 0.109317 0.122409 0 0.993694 0
101
+ H H67 1 0.84308405 0.85712826 0.83360318 1 0.085907 0 0.10374 0.109843 0 1.01144 0
102
+ H H68 1 0.19198194 0.16297898 0.11983484 1 0.150405 0 0.136499 0.159528 0 1.082326 0
103
+ H H69 1 0.56423610 0.97444354 0.27028641 1 0.076288 0 0.117395 0.122121 0 1.095033 0
104
+ H H70 1 0.38735565 0.96149894 0.15960185 1 0.106203 0 0.109819 0.128666 0 0.989337 0
105
+ H H71 1 0.30813019 0.15656411 0.23650682 1 0.080799 0 0.106831 0.12016 0 0.986122 0
106
+ C C72 1 0.20754104 0.16865886 0.00335689 1 1.544639 0 0.236084 0.640961 0 4.093696 0
107
+ C C73 1 0.80461810 0.17723293 0.00288920 1 1.600355 0 0.234821 0.655328 0 4.114064 0
108
+ C C74 1 0.24778094 0.04121261 0.11421620 1 1.559438 0 0.231663 0.633572 0 4.114813 0
109
+ C C75 1 0.16848284 0.78164796 0.00989276 1 1.580059 0 0.232278 0.648479 0 4.118366 0
110
+ C C76 1 0.78641284 0.79298157 0.00497894 1 1.510644 0 0.232121 0.64077 0 4.085197 0
111
+ C C77 1 0.76004144 0.92850511 0.88708217 1 1.583275 0 0.235412 0.649931 0 4.106611 0
112
+ C C78 1 0.55991505 0.42344920 0.00370891 1 0.02581 0 -0.00339 0.038878 0 3.982621 0
113
+ C C79 1 0.43792948 0.42030783 0.00647695 1 -0.02544 0 -0.004084 0.040088 0 3.980908 0
114
+ C C80 1 0.37417140 0.47843259 0.00744952 1 -0.104553 0 -0.09027 -0.183201 0 3.974768 0
115
+ C C81 1 0.42822093 0.53915104 0.00535969 1 -0.00785 0 -0.012229 0.020573 0 4.004875 0
116
+ C C82 1 0.55040193 0.54226864 0.00243883 1 0.036664 0 -0.007514 0.029577 0 3.990449 0
117
+ C C83 1 0.61400033 0.48410312 0.00179159 1 -0.058113 0 -0.08821 -0.173086 0 3.976954 0
118
+ C C84 1 0.42217689 0.07016394 0.28357901 1 1.079171 0 0.265118 0.398633 0 3.990219 0
119
+ C C85 1 0.35738830 0.09665921 0.34289352 1 1.04055 0 0.259105 0.396367 0 3.995459 0
120
+ C C86 1 0.55356445 0.08171493 0.34060695 1 1.095512 0 0.257632 0.385894 0 4.025126 0
121
+ C C87 1 0.61656572 0.93201441 0.71400995 1 1.063837 0 0.259869 0.39272 0 3.987173 0
122
+ C C88 1 0.48041390 0.93827943 0.65766483 1 1.069721 0 0.261827 0.390384 0 4.02588 0
123
+ C C89 1 0.67539831 0.93174433 0.65140834 1 1.012887 0 0.261677 0.398759 0 3.996166 0
124
+ C C90 1 0.07390853 0.04242625 0.46606303 1 -0.006664 0 -0.007269 0.034147 0 3.976666 0
125
+ C C91 1 0.95044361 0.03191814 0.46167063 1 -0.055916 0 -0.008481 0.026925 0 3.999398 0
126
+ C C92 1 0.90069715 0.00559393 0.49386705 1 -0.08417 0 -0.090808 -0.179268 0 3.974317 0
127
+ C C93 1 0.96792915 0.98755384 0.53077817 1 0.057954 0 -0.007325 0.034917 0 3.983246 0
128
+ C C94 1 0.09152102 0.99770457 0.53527041 1 -0.080453 0 -0.00948 0.026716 0 3.990852 0
129
+ C C95 1 0.14131857 0.02444701 0.50309694 1 -0.021721 0 -0.089536 -0.179322 0 3.962156 0
130
+ C C96 1 0.76603332 0.93776734 0.62488434 1 0.05263 0 -0.015233 -0.051068 0 3.975618 0
131
+ C C97 1 0.74058851 0.90860971 0.58680585 1 0.0192 0 -0.086178 -0.136835 0 3.948211 0
132
+ C C98 1 0.81071877 0.91769883 0.55657487 1 -0.132101 0 -0.012617 0.048024 0 4.003618 0
133
+ C C99 1 0.90506541 0.96334923 0.56345183 1 0.008082 0 -0.005217 0.046156 0 3.969414 0
134
+ C C100 1 0.93280549 0.98997425 0.60198595 1 -0.012951 0 -0.096997 -0.173018 0 3.94934 0
135
+ C C101 1 0.86903259 0.97663247 0.63372257 1 -0.164675 0 -0.003523 0.085388 0 3.997643 0
136
+ C C102 1 0.36020996 0.94881121 0.63435596 1 -0.084288 0 -0.008046 -0.030024 0 3.976526 0
137
+ C C103 1 0.31712021 0.01247634 0.63015469 1 0.074318 0 -0.086954 -0.14562 0 3.941298 0
138
+ C C104 1 0.22571248 0.02939503 0.59908053 1 -0.203907 0 -0.010103 0.047327 0 4.015407 0
139
+ C C105 1 0.17488954 0.98071548 0.57238874 1 0.049304 0 -0.010157 0.030065 0 4.002402 0
140
+ C C106 1 0.21050192 0.91600700 0.57955016 1 0.021014 0 -0.088495 -0.160793 0 3.940027 0
141
+ C C107 1 0.30333137 0.89918377 0.60997771 1 -0.086852 0 -0.007323 0.070033 0 4.030568 0
142
+ C C108 1 0.26652561 0.09470167 0.36947734 1 0.00885 0 -0.012694 -0.048474 0 3.957953 0
143
+ C C109 1 0.29463117 0.12357459 0.40768915 1 0.007445 0 -0.087936 -0.138094 0 3.946618 0
144
+ C C110 1 0.22844008 0.11333029 0.43883935 1 -0.166543 0 -0.014005 0.047324 0 4.000302 0
145
+ C C111 1 0.13428637 0.06737232 0.43286830 1 -0.012552 0 -0.007035 0.043171 0 3.97122 0
146
+ C C112 1 0.10225238 0.04228871 0.39413841 1 0.025464 0 -0.098125 -0.17574 0 3.951404 0
147
+ C C113 1 0.16198950 0.05659862 0.36143174 1 -0.136421 0 0.000243 0.091278 0 3.996504 0
148
+ C C114 1 0.67238604 0.07547102 0.36491708 1 0.039868 0 -0.007526 -0.03064 0 3.970998 0
149
+ C C115 1 0.72159233 0.01296292 0.36853717 1 -0.071111 0 -0.085781 -0.140816 0 3.941432 0
150
+ C C116 1 0.81585281 0.99775275 0.39877071 1 -0.133556 0 -0.012962 0.041105 0 4.024866 0
151
+ C C117 1 0.86506523 0.04755701 0.42489073 1 -0.043556 0 -0.009265 0.033187 0 4.014889 0
152
+ C C118 1 0.82277785 0.11111568 0.41861916 1 0.108642 0 -0.090385 -0.165873 0 3.939722 0
153
+ C C119 1 0.72560768 0.12625527 0.38935982 1 -0.162216 0 -0.002677 0.07793 0 4.023435 0
154
+ C C120 1 0.74432263 0.24128582 0.00473166 1 -0.065618 0 -0.021725 -0.083912 0 3.961606 0
155
+ C C121 1 0.72027447 0.27763823 0.96900307 1 0.041838 0 -0.09253 -0.140427 0 3.983196 0
156
+ C C122 1 0.66563822 0.33868042 0.96771781 1 -0.169565 0 -0.015882 0.04812 0 4.011727 0
157
+ C C123 1 0.62966695 0.36246378 0.00344780 1 0.065661 0 -0.009895 0.034041 0 4.005455 0
158
+ C C124 1 0.65593415 0.32666576 0.03923915 1 -0.042681 0 -0.091661 -0.167988 0 3.936358 0
159
+ C C125 1 0.71499877 0.26648803 0.04116773 1 -0.088588 0 -0.00175 0.100301 0 4.001428 0
160
+ C C126 1 0.35621422 0.59938378 0.00597597 1 0.017512 0 -0.005593 0.039962 0 4.001071 0
161
+ C C127 1 0.33108890 0.62299536 0.04281008 1 -0.021258 0 -0.08975 -0.173752 0 3.966331 0
162
+ C C128 1 0.27472221 0.68286217 0.04622421 1 -0.146025 0 -0.004763 0.09206 0 3.98414 0
163
+ C C129 1 0.23357865 0.71817788 0.01051943 1 0.010671 0 -0.014674 -0.069799 0 3.934455 0
164
+ C C130 1 0.25420506 0.69323628 0.97339517 1 0.001446 0 -0.089573 -0.136314 0 3.963982 0
165
+ C C131 1 0.31649250 0.63524305 0.97050109 1 -0.131958 0 -0.008743 0.054073 0 4.011915 0
166
+ C C132 1 0.72558167 0.72913776 0.00651435 1 0.039692 0 -0.026055 -0.105089 0 3.93407 0
167
+ C C133 1 0.73039451 0.68661478 0.97396885 1 -0.020639 0 -0.084029 -0.115805 0 3.954333 0
168
+ C C134 1 0.67487588 0.62620358 0.97088291 1 -0.145144 0 -0.016443 0.040101 0 3.993725 0
169
+ C C135 1 0.61263147 0.60559023 0.00230215 1 0.012153 0 -0.001274 0.052578 0 3.987382 0
170
+ C C136 1 0.60927672 0.64705814 0.03484374 1 -0.045886 0 -0.09308 -0.173185 0 3.938876 0
171
+ C C137 1 0.66187951 0.70891213 0.03775609 1 -0.116228 0 0.00287 0.110921 0 3.988748 0
172
+ C C138 1 0.26951134 0.23231548 0.00242344 1 0.025476 0 -0.022205 -0.095418 0 3.937609 0
173
+ C C139 1 0.27010521 0.27242888 0.03626551 1 -0.009394 0 -0.087678 -0.124338 0 3.943221 0
174
+ C C140 1 0.32424885 0.33337679 0.03941844 1 -0.142614 0 -0.01529 0.042909 0 4.025868 0
175
+ C C141 1 0.37754169 0.35644249 0.00654834 1 0.002244 0 -0.010231 0.033887 0 4.000741 0
176
+ C C142 1 0.37615817 0.31702231 0.97275725 1 -0.007807 0 -0.098453 -0.176009 0 3.953315 0
177
+ C C143 1 0.32559533 0.25473830 0.96980264 1 -0.126421 0 -0.002089 0.107268 0 3.991735 0
178
+ C C144 1 0.64938442 0.92574881 0.75818150 1 0.008725 0 -0.004452 -0.027922 0 3.940977 0
179
+ C C145 1 0.58447876 0.96212879 0.78258598 1 0.016531 0 -0.081515 -0.139685 0 3.92646 0
180
+ C C146 1 0.61365540 0.96464153 0.82465353 1 -0.156103 0 -0.003809 0.083849 0 3.987453 0
181
+ C C147 1 0.70958021 0.92564669 0.84324210 1 -0.023044 0 -0.016381 -0.080059 0 3.934808 0
182
+ C C148 1 0.76952978 0.88656541 0.81887556 1 0.071584 0 -0.086219 -0.126492 0 3.957836 0
183
+ C C149 1 0.74474846 0.88614588 0.77675642 1 -0.161708 0 -0.003552 0.074014 0 3.998155 0
184
+ C C150 1 0.30466511 0.05513981 0.15636590 1 -0.047396 0 -0.020879 -0.092329 0 3.930364 0
185
+ C C151 1 0.37371004 0.00504839 0.17676984 1 0.002155 0 -0.084183 -0.125068 0 3.932096 0
186
+ C C152 1 0.42208341 0.00826636 0.21750881 1 -0.098993 0 -0.006693 0.070469 0 4.01137 0
187
+ C C153 1 0.39287041 0.06329334 0.23933881 1 -0.016459 0 -0.004637 -0.024543 0 3.964279 0
188
+ C C154 1 0.32737407 0.11413517 0.21910791 1 0.016011 0 -0.088608 -0.154782 0 3.951345 0
189
+ C C155 1 0.28551441 0.11302092 0.17761082 1 -0.109315 0 -0.002381 0.093236 0 4.004938 0
190
+ S S156 1 0.77244297 0.86908962 0.51335371 1 0.043994 0 -0.096329 -0.147482 0 2.424269 0
191
+ S S157 1 0.92002872 0.01610273 0.67942559 1 0.018204 0 -0.1029 -0.153964 0 2.374548 0
192
+ S S158 1 0.18184361 0.11193623 0.59565485 1 0.064804 0 -0.076658 -0.127252 0 2.399177 0
193
+ S S159 1 0.34882239 0.81695038 0.61373718 1 0.056838 0 -0.084852 -0.137842 0 2.372415 0
194
+ S S160 1 0.27169797 0.15944654 0.48292529 1 0.053928 0 -0.095409 -0.14856 0 2.422091 0
195
+ S S161 1 0.10347318 0.02101660 0.31542134 1 -0.018877 0 -0.09918 -0.151773 0 2.363256 0
196
+ S S162 1 0.86368667 0.91578868 0.40270895 1 0.037391 0 -0.074153 -0.123846 0 2.403482 0
197
+ S S163 1 0.68083581 0.20833290 0.38649282 1 0.080748 0 -0.084128 -0.138608 0 2.373668 0
198
+ S S164 1 0.63393057 0.37788849 0.92011251 1 -0.016219 0 -0.110135 -0.168488 0 2.427563 0
199
+ S S165 1 0.73599018 0.22694287 0.08845658 1 -0.034273 0 -0.115901 -0.187822 0 2.356938 0
200
+ S S166 1 0.25829891 0.70672740 0.09593337 1 0.006074 0 -0.09717 -0.171847 0 2.376931 0
201
+ S S167 1 0.34203307 0.61067100 0.92208542 1 0.020046 0 -0.075851 -0.130753 0 2.419476 0
202
+ S S168 1 0.68610078 0.57831811 0.92746917 1 -0.006631 0 -0.106361 -0.166114 0 2.452358 0
203
+ S S169 1 0.63755694 0.75239782 0.08071098 1 -0.019918 0 -0.09362 -0.162035 0 2.386077 0
204
+ S S170 1 0.32486869 0.37539858 0.08532362 1 0.027208 0 -0.101196 -0.156041 0 2.387127 0
205
+ S S171 1 0.33833121 0.21388861 0.92473327 1 -0.050064 0 -0.124726 -0.198186 0 2.377803 0
206
+ S S172 1 0.52509671 0.01896525 0.84810575 1 0.029317 0 -0.071097 -0.146076 0 2.419842 0
207
+ S S173 1 0.83184259 0.83245952 0.75276675 1 -0.026682 0 -0.108028 -0.166934 0 2.365254 0
208
+ S S174 1 0.50498691 0.94090009 0.23885645 1 0.018324 0 -0.108609 -0.163476 0 2.36321 0
209
+ S S175 1 0.21300121 0.18466858 0.15847783 1 -0.009638 0 -0.094539 -0.168748 0 2.38039 0
210
+ N N176 1 0.33095716 0.08645612 0.30284064 1 -1.170167 0 -0.301736 -0.383711 0 3.262472 0
211
+ N N177 1 0.46990482 0.10298235 0.36140254 1 -1.206826 0 -0.305773 -0.40455 0 3.238694 0
212
+ N N178 1 0.53383260 0.06053115 0.30208884 1 -1.176518 0 -0.307181 -0.405831 0 3.193181 0
213
+ N N179 1 0.50173467 0.94093172 0.69820982 1 -1.138339 0 -0.311333 -0.412543 0 3.148868 0
214
+ N N180 1 0.56249824 0.93040615 0.63328446 1 -1.147074 0 -0.304127 -0.400613 0 3.218836 0
215
+ N N181 1 0.70569656 0.93016800 0.69188755 1 -1.197479 0 -0.302466 -0.381854 0 3.313075 0
216
+ O O182 1 0.94652179 0.10641775 0.09693659 1 -1.239989 0 -0.645899 -0.922112 0 1.946942 0
217
+ O O183 1 0.13953210 0.16139318 0.03037505 1 -1.177009 0 -0.371021 -0.624547 0 2.312653 0
218
+ O O184 1 0.18150723 0.08473722 0.09492483 1 -1.179912 0 -0.341832 -0.60839 0 2.398652 0
219
+ O O185 1 0.75983626 0.13705504 0.97558902 1 -1.210051 0 -0.357058 -0.667397 0 2.307521 0
220
+ O O186 1 0.26338862 0.98472978 0.10008299 1 -1.194898 0 -0.356596 -0.630279 0 2.318103 0
221
+ O O187 1 0.89684244 0.16719371 0.02811334 1 -1.182577 0 -0.33977 -0.588033 0 2.340672 0
222
+ O O188 1 0.22268176 0.12511169 0.97780364 1 -1.177989 0 -0.331064 -0.575666 0 2.377183 0
223
+ O O189 1 0.13053503 0.01908182 0.01953489 1 -1.221403 0 -0.782366 -1.188664 0 2.089535 0
224
+ O O190 1 0.98545811 0.09410620 0.97186895 1 -1.258996 0 -0.683503 -1.042591 0 2.198872 0
225
+ O O191 1 0.02318834 0.98354020 0.07813154 1 -1.229571 0 -0.674612 -1.019044 0 2.174371 0
226
+ O O192 1 0.87397157 0.02925459 0.02087381 1 -1.214183 0 -0.784728 -1.153404 0 2.049169 0
227
+ O O193 1 0.63473528 0.02482658 0.97370813 1 -1.262407 0 -0.607576 -0.829516 0 2.039222 0
228
+ O O194 1 0.33914529 0.01148138 0.97848002 1 -1.25374 0 -0.609983 -0.797064 0 2.032476 0
229
+ O O195 1 0.96745572 0.97927370 0.94524905 1 -1.221764 0 -0.771601 -1.158408 0 2.008877 0
230
+ O O196 1 0.15141509 0.91794565 0.97739869 1 -1.261163 0 -0.677411 -1.029881 0 2.178938 0
231
+ O O197 1 0.99151222 0.89897050 0.02284850 1 -1.210664 0 -0.790192 -1.166052 0 2.117573 0
232
+ O O198 1 0.80001330 0.93184996 0.97963955 1 -1.240042 0 -0.696336 -1.05847 0 2.313441 0
233
+ O O199 1 0.34413235 0.93090828 0.03806941 1 -1.215833 0 -0.662972 -0.931202 0 1.872643 0
234
+ O O200 1 0.20165944 0.82194950 0.03778378 1 -1.184389 0 -0.339108 -0.620149 0 2.364345 0
235
+ O O201 1 0.08502186 0.79139781 0.98045824 1 -1.201644 0 -0.347899 -0.638096 0 2.300632 0
236
+ O O202 1 0.80377388 0.00992545 0.09756728 1 -1.25742 0 -0.61113 -0.817636 0 2.039032 0
237
+ O O203 1 0.84482425 0.80316101 0.97572552 1 -1.187895 0 -0.363977 -0.621895 0 2.294574 0
238
+ O O204 1 0.12756691 0.86863491 0.10227124 1 -1.224271 0 -0.611159 -0.809131 0 2.033078 0
239
+ O O205 1 0.90374473 0.88124589 0.10113223 1 -1.254786 0 -0.659432 -0.926783 0 1.885873 0
240
+ O O206 1 0.66057293 0.95574461 0.03829234 1 -1.259775 0 -0.648902 -0.95104 0 1.882746 0
241
+ O O207 1 0.77676619 0.83507699 0.03244178 1 -1.188151 0 -0.34362 -0.620337 0 2.396125 0
242
+ O O208 1 0.03141319 0.82922230 0.90894757 1 -1.255007 0 -0.58251 -0.774981 0 2.022885 0
243
+ O O209 1 0.76401940 0.10301635 0.90425024 1 -1.245535 0 -0.584285 -0.773429 0 2.064861 0
244
+ O O210 1 0.82690242 0.88248981 0.90277931 1 -1.202626 0 -0.339689 -0.624978 0 2.263024 0
245
+ O O211 1 0.73527785 0.97939596 0.90584825 1 -1.195997 0 -0.355376 -0.627653 0 2.38457 0
246
+ O O212 1 0.08206275 0.09070780 0.90767121 1 -1.245243 0 -0.702016 -0.982356 0 1.82815 0
247
+ O O213 1 0.21878300 0.97828407 0.91253730 1 -1.225114 0 -0.698869 -1.013286 0 1.826759 0
qmof_database/relaxed_structures/qmof-8e6c83a.cif ADDED
@@ -0,0 +1,229 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH20C20(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.30721922
5
+ _cell_length_b 12.07820494
6
+ _cell_length_c 22.97935744
7
+ _cell_angle_alpha 98.50001307
8
+ _cell_angle_beta 90.00008208
9
+ _cell_angle_gamma 89.99965029
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH20C20(NO)4
12
+ _chemical_formula_sum 'Zn4 H80 C80 N16 O16'
13
+ _cell_volume 2005.83707408
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.01472075 0.20564486 0.32542314 1 1.252223 0 0.699635 0.776926 0 2.383335 0
35
+ Zn Zn1 1 0.51472686 0.29435359 0.17457804 1 1.252121 0 0.699645 0.777024 0 2.383289 0
36
+ Zn Zn2 1 0.98527929 0.79434962 0.67457598 1 1.252162 0 0.699645 0.776968 0 2.383249 0
37
+ Zn Zn3 1 0.48527865 0.70564927 0.82542171 1 1.252131 0 0.699652 0.776995 0 2.383256 0
38
+ H H4 1 0.72210990 0.08985770 0.53114406 1 0.048777 0 0.101646 0.097972 0 1.021467 0
39
+ H H5 1 0.22211606 0.41014609 0.96885885 1 0.048682 0 0.101679 0.098005 0 1.021308 0
40
+ H H6 1 0.27789013 0.91013929 0.46885438 1 0.0488 0 0.101648 0.097944 0 1.021485 0
41
+ H H7 1 0.77788398 0.58986013 0.03114246 1 0.048734 0 0.101678 0.098019 0 1.021357 0
42
+ H H8 1 0.22507018 0.08602711 0.63214484 1 0.088421 0 0.105485 0.116222 0 1.032523 0
43
+ H H9 1 0.72508416 0.41397581 0.86785497 1 0.088491 0 0.105539 0.116289 0 1.032572 0
44
+ H H10 1 0.77493396 0.91396905 0.36785441 1 0.088365 0 0.105566 0.116278 0 1.032442 0
45
+ H H11 1 0.27492272 0.58603040 0.13214548 1 0.088336 0 0.105524 0.116272 0 1.032525 0
46
+ H H12 1 0.08136905 0.21207860 0.57013202 1 0.081128 0 0.099669 0.095622 0 1.028995 0
47
+ H H13 1 0.58138321 0.28792988 0.92986901 1 0.081306 0 0.099622 0.095578 0 1.029214 0
48
+ H H14 1 0.91862688 0.78791673 0.42986760 1 0.081234 0 0.099669 0.09561 0 1.029067 0
49
+ H H15 1 0.41862367 0.71207884 0.07013162 1 0.081152 0 0.099669 0.095648 0 1.029038 0
50
+ H H16 1 0.25087488 0.27839909 0.48903704 1 0.100023 0 0.106603 0.121801 0 1.013575 0
51
+ H H17 1 0.75088236 0.22160603 0.01096345 1 0.100075 0 0.10656 0.121782 0 1.013548 0
52
+ H H18 1 0.74912105 0.72159957 0.51096109 1 0.099774 0 0.106613 0.121823 0 1.013617 0
53
+ H H19 1 0.24912041 0.77839599 0.98903493 1 0.100009 0 0.106618 0.121854 0 1.013497 0
54
+ H H20 1 0.63195085 0.32750330 0.33344112 1 0.195138 0 0.133943 0.104135 0 1.038443 0
55
+ H H21 1 0.13194983 0.17250143 0.16656146 1 0.195115 0 0.133935 0.104155 0 1.038423 0
56
+ H H22 1 0.36805740 0.67250207 0.66655969 1 0.195159 0 0.133946 0.104172 0 1.038416 0
57
+ H H23 1 0.86805020 0.82750479 0.83344029 1 0.195097 0 0.133969 0.104168 0 1.038466 0
58
+ H H24 1 0.87794305 0.13674128 0.45217570 1 0.106976 0 0.11561 0.107753 0 1.020838 0
59
+ H H25 1 0.37795327 0.36325670 0.04782692 1 0.106956 0 0.115616 0.107727 0 1.020808 0
60
+ H H26 1 0.12205288 0.86325236 0.54782162 1 0.106925 0 0.115649 0.107739 0 1.020749 0
61
+ H H27 1 0.62205361 0.63673863 0.95217270 1 0.106998 0 0.115607 0.107725 0 1.020786 0
62
+ H H28 1 0.59186541 0.85843571 0.72914290 1 0.219942 0 0.138874 0.115078 0 1.021743 0
63
+ H H29 1 0.09186380 0.64156212 0.77085584 1 0.22012 0 0.138892 0.11509 0 1.021773 0
64
+ H H30 1 0.40814284 0.14156297 0.27085654 1 0.220145 0 0.138893 0.115075 0 1.021787 0
65
+ H H31 1 0.90813897 0.35843906 0.22914292 1 0.220181 0 0.138875 0.115085 0 1.021667 0
66
+ H H32 1 0.85810946 0.96746712 0.58459814 1 0.090939 0 0.116152 0.10871 0 1.015562 0
67
+ H H33 1 0.35812055 0.53253223 0.91539866 1 0.091478 0 0.116157 0.108726 0 1.015586 0
68
+ H H34 1 0.14189332 0.03253070 0.41539949 1 0.091196 0 0.116179 0.10877 0 1.015585 0
69
+ H H35 1 0.64188497 0.46747398 0.08460092 1 0.091423 0 0.116144 0.108687 0 1.015641 0
70
+ H H36 1 0.99982663 0.00229728 0.15228906 1 0.023665 0 0.098217 0.079162 0 0.986808 0
71
+ H H37 1 0.49982863 0.49770275 0.34771072 1 0.023661 0 0.098217 0.079183 0 0.986781 0
72
+ H H38 1 0.00017067 0.99770055 0.84770944 1 0.023647 0 0.098212 0.079129 0 0.986838 0
73
+ H H39 1 0.50017004 0.50229845 0.65229022 1 0.02364 0 0.098224 0.079162 0 0.986785 0
74
+ H H40 1 0.00069966 0.80558689 0.13854336 1 0.034366 0 0.083113 0.076616 0 1.032309 0
75
+ H H41 1 0.50069804 0.69441356 0.36145779 1 0.034335 0 0.083104 0.076617 0 1.032256 0
76
+ H H42 1 0.99929490 0.19441179 0.86145782 1 0.034364 0 0.083102 0.076622 0 1.032298 0
77
+ H H43 1 0.49929105 0.30558763 0.63854315 1 0.034366 0 0.083098 0.076599 0 1.032315 0
78
+ H H44 1 0.08480548 0.84663931 0.21042686 1 0.032344 0 0.091051 0.091208 0 0.986361 0
79
+ H H45 1 0.58480395 0.65336251 0.28957487 1 0.032307 0 0.091041 0.091216 0 0.986369 0
80
+ H H46 1 0.91519319 0.15336188 0.78957364 1 0.032338 0 0.091034 0.091186 0 0.986366 0
81
+ H H47 1 0.41518651 0.34663952 0.71042657 1 0.032204 0 0.091058 0.09125 0 0.986303 0
82
+ H H48 1 0.78426886 0.80437000 0.25263550 1 0.017439 0 0.085157 0.080739 0 1.023322 0
83
+ H H49 1 0.28427071 0.69563359 0.24736471 1 0.017462 0 0.085179 0.08082 0 1.023298 0
84
+ H H50 1 0.21573255 0.19563119 0.74736587 1 0.017516 0 0.085194 0.080831 0 1.02328 0
85
+ H H51 1 0.71572111 0.30436593 0.75263610 1 0.017425 0 0.085175 0.080804 0 1.023311 0
86
+ H H52 1 0.86363333 0.68612816 0.20460997 1 0.045437 0 0.082908 0.077761 0 1.015059 0
87
+ H H53 1 0.36362873 0.81387180 0.29539174 1 0.045615 0 0.08291 0.077766 0 1.015094 0
88
+ H H54 1 0.13636397 0.31387052 0.79539208 1 0.045685 0 0.082907 0.077763 0 1.01516 0
89
+ H H55 1 0.63635625 0.18612688 0.70460944 1 0.045443 0 0.082886 0.077704 0 1.015171 0
90
+ H H56 1 0.66440801 0.73507395 0.12483428 1 -0.024719 0 0.076595 0.058711 0 1.031711 0
91
+ H H57 1 0.16440152 0.76492255 0.37516577 1 -0.024697 0 0.076568 0.058686 0 1.031798 0
92
+ H H58 1 0.33558929 0.26492557 0.87516827 1 -0.024801 0 0.07659 0.058734 0 1.031742 0
93
+ H H59 1 0.83558620 0.23507279 0.62483472 1 -0.024727 0 0.076593 0.058703 0 1.031723 0
94
+ H H60 1 0.53083209 0.72149865 0.18762446 1 0.026045 0 0.088362 0.086784 0 1.006172 0
95
+ H H61 1 0.03082930 0.77850084 0.31237445 1 0.026026 0 0.088368 0.086807 0 1.006168 0
96
+ H H62 1 0.46916657 0.27850256 0.81237821 1 0.026061 0 0.088374 0.086827 0 1.00615 0
97
+ H H63 1 0.96915843 0.22149281 0.68762591 1 0.026032 0 0.088347 0.08679 0 1.006144 0
98
+ H H64 1 0.53135661 0.93049004 0.21610130 1 0.058672 0 0.086925 0.081894 0 1.024886 0
99
+ H H65 1 0.03136537 0.56951027 0.28389550 1 0.058862 0 0.086959 0.081913 0 1.024885 0
100
+ H H66 1 0.46863932 0.06951366 0.78389982 1 0.058669 0 0.086916 0.081907 0 1.024885 0
101
+ H H67 1 0.96862645 0.43048255 0.71610480 1 0.058554 0 0.086942 0.081891 0 1.025021 0
102
+ H H68 1 0.44057655 0.89329246 0.14488143 1 0.023365 0 0.087086 0.083638 0 0.986074 0
103
+ H H69 1 0.94057168 0.60670384 0.35511307 1 0.023243 0 0.087061 0.083594 0 0.986099 0
104
+ H H70 1 0.55942075 0.10670623 0.85512019 1 0.023338 0 0.087094 0.083609 0 0.986131 0
105
+ H H71 1 0.05942152 0.39328981 0.64488598 1 0.023357 0 0.087053 0.083603 0 0.986004 0
106
+ H H72 1 0.74177568 0.92537292 0.10018828 1 0.021719 0 0.100353 0.089101 0 0.958929 0
107
+ H H73 1 0.24177123 0.57462747 0.39980992 1 0.021787 0 0.100339 0.089112 0 0.958852 0
108
+ H H74 1 0.25821614 0.07462743 0.89981215 1 0.021652 0 0.10037 0.089111 0 0.958998 0
109
+ H H75 1 0.75822197 0.42536954 0.60019026 1 0.021744 0 0.100353 0.089098 0 0.958888 0
110
+ H H76 1 0.40359060 0.31927489 0.41439353 1 0.574178 0 0.309475 0.294441 0 1.006021 0
111
+ H H77 1 0.90359199 0.18072884 0.08560779 1 0.573972 0 0.309455 0.2944 0 1.006041 0
112
+ H H78 1 0.59641491 0.68072713 0.58560703 1 0.573956 0 0.309467 0.294443 0 1.005991 0
113
+ H H79 1 0.09640805 0.81927319 0.91439320 1 0.573964 0 0.309477 0.294419 0 1.006018 0
114
+ H H80 1 0.36821874 0.98202739 0.68607525 1 0.560559 0 0.312187 0.291892 0 1.009096 0
115
+ H H81 1 0.86822552 0.51797363 0.81392603 1 0.560584 0 0.31218 0.291923 0 1.009111 0
116
+ H H82 1 0.63178678 0.01797129 0.31392419 1 0.560518 0 0.312222 0.291974 0 1.008987 0
117
+ H H83 1 0.13178136 0.48203007 0.18607422 1 0.560582 0 0.312189 0.291886 0 1.009104 0
118
+ C C84 1 0.50096913 0.18896227 0.50458879 1 -0.016997 0 -0.009257 0.049294 0 4.074833 0
119
+ C C85 1 0.00098051 0.31104064 0.99541091 1 -0.017363 0 -0.00922 0.049216 0 4.074983 0
120
+ C C86 1 0.49902543 0.81103555 0.49540884 1 -0.016928 0 -0.009187 0.049335 0 4.074923 0
121
+ C C87 1 0.99902363 0.68896138 0.00458791 1 -0.017375 0 -0.009236 0.049244 0 4.074964 0
122
+ C C88 1 0.58185807 0.11795668 0.54019845 1 -0.055958 0 -0.083774 -0.164019 0 3.938707 0
123
+ C C89 1 0.08186584 0.38204427 0.95980200 1 -0.055644 0 -0.083835 -0.164062 0 3.938666 0
124
+ C C90 1 0.41814060 0.88203948 0.45980036 1 -0.055985 0 -0.083848 -0.164019 0 3.938921 0
125
+ C C91 1 0.91813557 0.61795859 0.04019819 1 -0.055628 0 -0.083812 -0.164066 0 3.938754 0
126
+ C C92 1 0.48636239 0.07985173 0.58625517 1 0.034714 0 -0.004963 0.057984 0 4.060905 0
127
+ C C93 1 0.98637378 0.42015025 0.91374555 1 0.034615 0 -0.004897 0.05825 0 4.06091 0
128
+ C C94 1 0.51364038 0.92014443 0.41374321 1 0.034519 0 -0.004904 0.058029 0 4.061019 0
129
+ C C95 1 0.01363173 0.57985680 0.08625539 1 0.034663 0 -0.004969 0.058077 0 4.060995 0
130
+ C C96 1 0.30341851 0.11382780 0.59660550 1 -0.049208 0 -0.094859 -0.146329 0 3.949326 0
131
+ C C97 1 0.80343430 0.38617819 0.90339501 1 -0.048971 0 -0.094896 -0.146579 0 3.949524 0
132
+ C C98 1 0.69658153 0.88617088 0.40339524 1 -0.049196 0 -0.094917 -0.146347 0 3.949514 0
133
+ C C99 1 0.19657122 0.61383053 0.09660563 1 -0.048976 0 -0.094846 -0.14642 0 3.949462 0
134
+ C C100 1 0.22239409 0.18517045 0.56149927 1 -0.110986 0 -0.096007 -0.08232 0 4.052166 0
135
+ C C101 1 0.72240117 0.31483583 0.93850123 1 -0.110699 0 -0.096008 -0.082265 0 4.052253 0
136
+ C C102 1 0.77760869 0.81482989 0.43849899 1 -0.110874 0 -0.096089 -0.082443 0 4.052216 0
137
+ C C103 1 0.27760297 0.68517121 0.06149928 1 -0.110996 0 -0.096037 -0.082384 0 4.052275 0
138
+ C C104 1 0.31853296 0.22336890 0.51593487 1 0.006462 0 -0.095352 -0.143198 0 3.956632 0
139
+ C C105 1 0.81854338 0.27663537 0.98406638 1 0.006045 0 -0.095337 -0.143163 0 3.956622 0
140
+ C C106 1 0.68146570 0.77662476 0.48406462 1 0.006601 0 -0.095337 -0.143152 0 3.956356 0
141
+ C C107 1 0.18146350 0.72336832 0.01593344 1 0.006468 0 -0.09535 -0.143175 0 3.956533 0
142
+ C C108 1 0.65777218 0.28731389 0.37200593 1 0.969746 0 0.146528 0.154964 0 3.910858 0
143
+ C C109 1 0.15777195 0.21268906 0.12799566 1 0.969553 0 0.146586 0.154969 0 3.910752 0
144
+ C C110 1 0.34223333 0.71268813 0.62799463 1 0.969389 0 0.146579 0.155023 0 3.910732 0
145
+ C C111 1 0.84222945 0.78731212 0.87200440 1 0.969844 0 0.146515 0.154914 0 3.910973 0
146
+ C C112 1 0.77674421 0.18734090 0.43393155 1 0.365712 0 0.000813 -0.082527 0 3.949041 0
147
+ C C113 1 0.27674680 0.31265995 0.06607080 1 0.365179 0 0.000849 -0.082466 0 3.949008 0
148
+ C C114 1 0.22325857 0.81265693 0.56606782 1 0.365812 0 0.000755 -0.082502 0 3.948914 0
149
+ C C115 1 0.72325460 0.68734040 0.93392920 1 0.365269 0 0.000859 -0.082433 0 3.948945 0
150
+ C C116 1 0.60403817 0.21957757 0.45509353 1 0.383974 0 0.087211 0.111521 0 4.004983 0
151
+ C C117 1 0.10404511 0.28042391 0.04490792 1 0.383673 0 0.087189 0.111438 0 4.005201 0
152
+ C C118 1 0.39596323 0.78042026 0.54490584 1 0.383885 0 0.087202 0.111454 0 4.005059 0
153
+ C C119 1 0.89596041 0.71957645 0.95509252 1 0.383978 0 0.087147 0.11141 0 4.0052 0
154
+ C C120 1 0.62079131 0.89932427 0.69119738 1 0.947409 0 0.149366 0.157768 0 3.900616 0
155
+ C C121 1 0.12079439 0.60067679 0.80880031 1 0.947392 0 0.149295 0.157791 0 3.900414 0
156
+ C C122 1 0.37921557 0.10067524 0.30880212 1 0.94745 0 0.149259 0.157749 0 3.90085 0
157
+ C C123 1 0.87920975 0.39932774 0.19119827 1 0.947481 0 0.149308 0.157786 0 3.90056 0
158
+ C C124 1 0.75144383 0.95807840 0.61616182 1 0.417286 0 0.00412 -0.074161 0 3.942261 0
159
+ C C125 1 0.25145879 0.54191967 0.88383657 1 0.416445 0 0.004137 -0.074121 0 3.942046 0
160
+ C C126 1 0.24855621 0.04191524 0.38383592 1 0.416913 0 0.004167 -0.074145 0 3.942302 0
161
+ C C127 1 0.74854809 0.45808653 0.11616344 1 0.416407 0 0.004273 -0.073933 0 3.942163 0
162
+ C C128 1 0.57861135 0.00572431 0.62134089 1 0.356182 0 0.08744 0.105032 0 4.012752 0
163
+ C C129 1 0.07862172 0.49427663 0.87865826 1 0.356242 0 0.087455 0.105002 0 4.012596 0
164
+ C C130 1 0.42139006 0.99427268 0.37865668 1 0.356 0 0.087378 0.104919 0 4.012956 0
165
+ C C131 1 0.92138379 0.50572958 0.12134218 1 0.356333 0 0.087371 0.10492 0 4.012805 0
166
+ C C132 1 0.89905437 0.96462358 0.17901696 1 0.016632 0 -0.085159 -0.124179 0 3.822841 0
167
+ C C133 1 0.39905406 0.53537709 0.32098264 1 0.016663 0 -0.085204 -0.124288 0 3.822856 0
168
+ C C134 1 0.10094567 0.03537677 0.82098216 1 0.016637 0 -0.08518 -0.124271 0 3.822937 0
169
+ C C135 1 0.60094324 0.46462076 0.67901804 1 0.016655 0 -0.085283 -0.124385 0 3.823121 0
170
+ C C136 1 0.96058729 0.84417572 0.18314282 1 -0.032138 0 -0.164362 -0.155068 0 3.906298 0
171
+ C C137 1 0.46058575 0.65582472 0.31685766 1 -0.032123 0 -0.164275 -0.155019 0 3.906175 0
172
+ C C138 1 0.03941138 0.15582379 0.81685755 1 -0.03211 0 -0.164277 -0.15496 0 3.906262 0
173
+ C C139 1 0.53940608 0.34417563 0.68314277 1 -0.032065 0 -0.164278 -0.154972 0 3.906501 0
174
+ C C140 1 0.81280235 0.77220834 0.20626119 1 -0.030662 0 -0.174504 -0.148629 0 3.938453 0
175
+ C C141 1 0.31279997 0.72779180 0.29373833 1 -0.030756 0 -0.17455 -0.148722 0 3.938529 0
176
+ C C142 1 0.18719632 0.22779285 0.79374018 1 -0.030947 0 -0.174567 -0.148755 0 3.938622 0
177
+ C C143 1 0.68718775 0.27220604 0.70626191 1 -0.030778 0 -0.174488 -0.148641 0 3.938742 0
178
+ C C144 1 0.63634663 0.77324149 0.17066308 1 0.010438 0 -0.169809 -0.143648 0 3.940724 0
179
+ C C145 1 0.13634032 0.72675762 0.32933629 1 0.010399 0 -0.169813 -0.143677 0 3.940848 0
180
+ C C146 1 0.36365341 0.22675970 0.82933872 1 0.010458 0 -0.169841 -0.143756 0 3.940865 0
181
+ C C147 1 0.86364740 0.27323772 0.67066420 1 0.010814 0 -0.169828 -0.143706 0 3.940814 0
182
+ C C148 1 0.56687089 0.89293729 0.17103246 1 -0.048286 0 -0.167621 -0.158381 0 3.922285 0
183
+ C C149 1 0.06686853 0.60706122 0.32896465 1 -0.048446 0 -0.167677 -0.158377 0 3.922307 0
184
+ C C150 1 0.43312914 0.10706391 0.82896978 1 -0.04821 0 -0.167575 -0.15832 0 3.92239 0
185
+ C C151 1 0.93312603 0.39293327 0.67103534 1 -0.048434 0 -0.167616 -0.158359 0 3.922213 0
186
+ C C152 1 0.71258118 0.96390469 0.14579366 1 0.030453 0 -0.084246 -0.118375 0 3.831155 0
187
+ C C153 1 0.21257964 0.53609497 0.35420447 1 0.030469 0 -0.084149 -0.118285 0 3.830978 0
188
+ C C154 1 0.28741339 0.03609566 0.85420721 1 0.030503 0 -0.084297 -0.118307 0 3.831106 0
189
+ C C155 1 0.78741629 0.46390203 0.64579483 1 0.030436 0 -0.084164 -0.118211 0 3.83083 0
190
+ C C156 1 0.89690377 0.03828797 0.23905306 1 1.541148 0 0.211793 0.60703 0 4.111809 0
191
+ C C157 1 0.39690848 0.46171327 0.26094720 1 1.541089 0 0.211876 0.607172 0 4.111573 0
192
+ C C158 1 0.10309490 0.96171238 0.76094606 1 1.541093 0 0.211936 0.607293 0 4.111448 0
193
+ C C159 1 0.60309430 0.53828708 0.73905367 1 1.541154 0 0.211958 0.607317 0 4.11144 0
194
+ C C160 1 0.65487282 0.08398212 0.14267121 1 1.532638 0 0.209191 0.603674 0 4.131515 0
195
+ C C161 1 0.15486883 0.41601748 0.35732707 1 1.532631 0 0.209034 0.603423 0 4.131804 0
196
+ C C162 1 0.34512722 0.91601739 0.85732916 1 1.532675 0 0.209171 0.603606 0 4.131483 0
197
+ C C163 1 0.84513121 0.58397952 0.64267267 1 1.532613 0 0.209054 0.60347 0 4.131678 0
198
+ N N164 1 0.53388248 0.28349220 0.41505601 1 -1.305162 0 -0.369988 -0.242415 0 3.625276 0
199
+ N N165 1 0.03388887 0.21651204 0.08494475 1 -1.3051 0 -0.36996 -0.242266 0 3.625365 0
200
+ N N166 1 0.46611756 0.71651066 0.58494375 1 -1.305052 0 -0.370017 -0.242399 0 3.625328 0
201
+ N N167 1 0.96611254 0.78348998 0.91505494 1 -1.304999 0 -0.369948 -0.242279 0 3.625372 0
202
+ N N168 1 0.80737112 0.22936067 0.38229867 1 -1.24122 0 -0.363481 -0.287663 0 3.638866 0
203
+ N N169 1 0.30737301 0.27064091 0.11770419 1 -1.240058 0 -0.363558 -0.287733 0 3.638703 0
204
+ N N170 1 0.19263165 0.77063968 0.61770090 1 -1.240779 0 -0.363471 -0.287719 0 3.638877 0
205
+ N N171 1 0.69262977 0.72935861 0.88229662 1 -1.240861 0 -0.36353 -0.287715 0 3.638863 0
206
+ N N172 1 0.50040039 0.96682106 0.66932161 1 -1.294531 0 -0.369958 -0.24842 0 3.644795 0
207
+ N N173 1 0.00040014 0.53317878 0.83067854 1 -1.294436 0 -0.36999 -0.248526 0 3.644755 0
208
+ N N174 1 0.49960649 0.03317761 0.33067826 1 -1.294365 0 -0.369983 -0.248452 0 3.644778 0
209
+ N N175 1 0.99960126 0.46682492 0.16932128 1 -1.294559 0 -0.369941 -0.248356 0 3.644693 0
210
+ N N176 1 0.77508937 0.89193834 0.65951429 1 -1.227254 0 -0.362468 -0.28818 0 3.626086 0
211
+ N N177 1 0.27509662 0.60805880 0.84048274 1 -1.22741 0 -0.362444 -0.288237 0 3.625978 0
212
+ N N178 1 0.22491341 0.10805781 0.34048365 1 -1.227278 0 -0.36244 -0.288199 0 3.626213 0
213
+ N N179 1 0.72490889 0.39194489 0.15951621 1 -1.227328 0 -0.362518 -0.288405 0 3.626291 0
214
+ O O180 1 0.96595280 0.13735866 0.24106108 1 -1.175769 0 -0.330969 -0.562977 0 2.295417 0
215
+ O O181 1 0.46596123 0.36264400 0.25893932 1 -1.175705 0 -0.331032 -0.563017 0 2.295347 0
216
+ O O182 1 0.03404450 0.86264252 0.75893768 1 -1.175742 0 -0.331037 -0.563036 0 2.295214 0
217
+ O O183 1 0.53404428 0.63735802 0.74106037 1 -1.17571 0 -0.331032 -0.563076 0 2.295245 0
218
+ O O184 1 0.83730546 0.00157903 0.28412355 1 -1.21809 0 -0.322746 -0.572706 0 2.233607 0
219
+ O O185 1 0.33730412 0.49842159 0.21587663 1 -1.218073 0 -0.322799 -0.572786 0 2.233449 0
220
+ O O186 1 0.16269868 0.99842299 0.71587657 1 -1.218064 0 -0.322823 -0.572841 0 2.233446 0
221
+ O O187 1 0.66269728 0.50157876 0.78412337 1 -1.218084 0 -0.322845 -0.572868 0 2.233475 0
222
+ O O188 1 0.56570193 0.13588271 0.18701973 1 -1.175126 0 -0.326868 -0.544453 0 2.290127 0
223
+ O O189 1 0.06570101 0.36411639 0.31297979 1 -1.175183 0 -0.326847 -0.544329 0 2.290198 0
224
+ O O190 1 0.43428715 0.86411848 0.81297990 1 -1.17515 0 -0.326874 -0.544455 0 2.290233 0
225
+ O O191 1 0.93429903 0.63587894 0.68701940 1 -1.175097 0 -0.326887 -0.544398 0 2.29022 0
226
+ O O192 1 0.69951601 0.12950170 0.09863953 1 -1.207987 0 -0.339094 -0.59583 0 2.196308 0
227
+ O O193 1 0.19950995 0.37050361 0.40136095 1 -1.207912 0 -0.338985 -0.595717 0 2.19644 0
228
+ O O194 1 0.30049087 0.87050033 0.90136190 1 -1.208021 0 -0.339088 -0.595822 0 2.196252 0
229
+ O O195 1 0.80049009 0.62949423 0.59863930 1 -1.207883 0 -0.338982 -0.595737 0 2.196391 0
qmof_database/relaxed_structures/qmof-8f0fcd4.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C22NO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.29401886
5
+ _cell_length_b 15.33188065
6
+ _cell_length_c 16.09959951
7
+ _cell_angle_alpha 92.54752605
8
+ _cell_angle_beta 89.97985821
9
+ _cell_angle_gamma 90.01398790
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C22NO8
12
+ _chemical_formula_sum 'Zn2 H20 C44 N2 O16'
13
+ _cell_volume 3524.80737132
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 0.39775222 0.49970132 0.50018704 1 1.272435 0 0.671648 0.837458 0 2.370016 0
35
+ Zn Zn1 1 0.60279677 0.50013428 0.50029699 1 1.288531 0 0.671739 0.834522 0 2.373842 0
36
+ H H2 1 0.34839118 0.47240409 0.07626904 1 0.098711 0 0.117355 0.122055 0 0.973294 0
37
+ H H3 1 0.07038885 0.57464064 0.61778043 1 0.14476 0 0.126054 0.137847 0 0.988825 0
38
+ H H4 1 0.93029427 0.62119188 0.57539624 1 0.151257 0 0.126304 0.138277 0 0.987063 0
39
+ H H5 1 0.07051965 0.42557139 0.38157213 1 0.153392 0 0.126114 0.137981 0 0.988561 0
40
+ H H6 1 0.53952827 0.30899010 0.65327790 1 0.07969 0 0.101464 0.047769 0 0.979141 0
41
+ H H7 1 0.53862735 0.69054190 0.34668396 1 0.076075 0 0.101312 0.047078 0 0.979092 0
42
+ H H8 1 0.47307242 0.70715823 0.65712244 1 0.060888 0 0.100867 0.043429 0 0.973925 0
43
+ H H9 1 0.47389273 0.29289794 0.34275275 1 0.058857 0 0.100573 0.042728 0 0.974052 0
44
+ H H10 1 0.67498540 0.37775798 0.39366933 1 0.168351 0 0.114753 0.077653 0 1.021821 0
45
+ H H11 1 0.32508592 0.60590352 0.62199926 1 0.120002 0 0.114379 0.072839 0 1.025156 0
46
+ H H12 1 0.67518333 0.62231336 0.60654646 1 0.17091 0 0.114829 0.078217 0 1.021889 0
47
+ H H13 1 0.64464854 0.52878641 0.92421443 1 0.089832 0 0.115771 0.11876 0 0.975936 0
48
+ H H14 1 0.32501083 0.39316540 0.37818708 1 0.162009 0 0.114565 0.07332 0 1.02344 0
49
+ H H15 1 0.34830459 0.47496259 0.92141795 1 0.078005 0 0.117144 0.120947 0 0.974314 0
50
+ H H16 1 0.64488830 0.52573257 0.07894982 1 0.099953 0 0.115676 0.118415 0 0.976057 0
51
+ H H17 1 0.55071286 0.06742070 0.62673880 1 0.129534 0 0.116534 0.121443 0 0.99222 0
52
+ H H18 1 0.55054619 0.93216090 0.37280724 1 0.138505 0 0.11664 0.123567 0 0.98985 0
53
+ H H19 1 0.45131879 0.94459853 0.62724492 1 0.104375 0 0.116462 0.120097 0 0.992265 0
54
+ H H20 1 0.45144609 0.05549106 0.37237148 1 0.098319 0 0.116322 0.119867 0 0.992063 0
55
+ H H21 1 0.93005086 0.37883309 0.42431886 1 0.142208 0 0.126321 0.138156 0 0.986974 0
56
+ C C22 1 0.50354374 0.33049077 0.49846775 1 1.586841 0 0.218772 0.587983 0 4.2027 0
57
+ C C23 1 0.20073257 0.54135258 0.56178877 1 0.482364 0 0.127267 0.183651 0 3.916284 0
58
+ C C24 1 0.79987038 0.56335026 0.54208445 1 0.472157 0 0.127085 0.184299 0 3.914541 0
59
+ C C25 1 0.20082264 0.45855820 0.43785088 1 0.4322 0 0.127444 0.187536 0 3.910042 0
60
+ C C26 1 0.94860932 0.50005114 0.49978263 1 -0.019929 0 0.024677 0.115362 0 3.975128 0
61
+ C C27 1 0.05193565 0.50004264 0.49970432 1 0.109835 0 0.0242 0.115958 0 3.979307 0
62
+ C C28 1 0.49720221 0.49897793 0.33980594 1 1.670555 0 0.218233 0.661616 0 4.252365 0
63
+ C C29 1 0.49690709 0.50127370 0.66061005 1 1.679936 0 0.217471 0.661073 0 4.252365 0
64
+ C C30 1 0.41274054 0.48602141 0.95642721 1 0.053657 0 -0.067247 -0.106512 0 3.935098 0
65
+ C C31 1 0.58043135 0.51465882 0.04395925 1 -0.005689 0 -0.068796 -0.107432 0 3.941384 0
66
+ C C32 1 0.41273549 0.48473326 0.04244451 1 -0.052347 0 -0.067566 -0.107619 0 3.93364 0
67
+ C C33 1 0.50332823 0.66937247 0.50164337 1 1.580719 0 0.219172 0.589389 0 4.201744 0
68
+ C C34 1 0.58027835 0.51643153 0.95798954 1 -0.033735 0 -0.068766 -0.10864 0 3.94163 0
69
+ C C35 1 0.49645625 0.50195700 0.91306121 1 0.074107 0 0.009486 0.128227 0 4.100723 0
70
+ C C36 1 0.49663452 0.49895623 0.08732044 1 0.108136 0 0.009947 0.127634 0 4.10202 0
71
+ C C37 1 0.49646652 0.50269906 0.82536570 1 -0.494415 0 -0.011749 -0.011275 0 4.068716 0
72
+ C C38 1 0.49679144 0.49814573 0.17502947 1 -0.48078 0 -0.010553 -0.009176 0 4.066488 0
73
+ C C39 1 0.49710545 0.49816874 0.25071621 1 0.157963 0 -0.048056 -0.200846 0 3.976632 0
74
+ C C40 1 0.49663242 0.50256051 0.74966889 1 0.167206 0 -0.049085 -0.202192 0 3.979358 0
75
+ C C41 1 0.52842210 0.09828068 0.57024498 1 -0.034177 0 -0.05703 -0.111515 0 3.879316 0
76
+ C C42 1 0.52817142 0.90141998 0.42934561 1 -0.040239 0 -0.057021 -0.112586 0 3.878733 0
77
+ C C43 1 0.47409344 0.90839241 0.57095188 1 -0.011665 0 -0.057966 -0.110507 0 3.879909 0
78
+ C C44 1 0.50084036 0.04811602 0.49965118 1 -0.026693 0 0.001969 0.070189 0 4.00899 0
79
+ C C45 1 0.47433039 0.09159487 0.42868313 1 -0.009174 0 -0.057804 -0.11091 0 3.879369 0
80
+ C C46 1 0.52994471 0.18955685 0.57069834 1 -0.008815 0 -0.012729 0.000192 0 3.977141 0
81
+ C C47 1 0.52948214 0.81015534 0.42904740 1 -0.011114 0 -0.013429 -0.000821 0 3.977628 0
82
+ C C48 1 0.47493383 0.81723666 0.57224118 1 -0.012561 0 -0.013274 -0.002314 0 3.983009 0
83
+ C C49 1 0.47535370 0.18276080 0.42756218 1 -0.011577 0 -0.013489 -0.001392 0 3.983312 0
84
+ C C50 1 0.50316335 0.23255794 0.49894576 1 -0.058503 0 0.008252 -0.062222 0 3.888765 0
85
+ C C51 1 0.50265297 0.76730524 0.50091277 1 -0.070604 0 0.008515 -0.061472 0 3.887639 0
86
+ C C52 1 0.55750352 0.23833304 0.64901682 1 0.942431 0 0.10033 0.278616 0 3.949097 0
87
+ C C53 1 0.55700647 0.76112961 0.35085186 1 0.95449 0 0.100163 0.279258 0 3.947198 0
88
+ C C54 1 0.44997735 0.77607562 0.65134684 1 0.947679 0 0.099817 0.274495 0 3.955365 0
89
+ C C55 1 0.50070778 0.95172367 0.49990979 1 0.067867 0 0.002149 0.069886 0 4.009768 0
90
+ C C56 1 0.45031234 0.22413410 0.34859885 1 0.951263 0 0.0999 0.275417 0 3.956483 0
91
+ C C57 1 0.74938798 0.36589667 0.40762148 1 0.942512 0 0.110558 0.243285 0 3.879995 0
92
+ C C58 1 0.25042011 0.59109732 0.63168330 1 0.959994 0 0.111573 0.245829 0 3.882025 0
93
+ C C59 1 0.74968845 0.63401397 0.59277069 1 0.934999 0 0.110043 0.242416 0 3.881297 0
94
+ C C60 1 0.25067325 0.40893476 0.36797322 1 0.966999 0 0.110836 0.243336 0 3.881637 0
95
+ C C61 1 0.89728659 0.43414752 0.45781926 1 -0.025858 0 -0.04887 -0.154445 0 3.844484 0
96
+ C C62 1 0.10317261 0.54159327 0.56393561 1 -0.011928 0 -0.049719 -0.155911 0 3.850034 0
97
+ C C63 1 0.89742549 0.56590406 0.54195290 1 -0.036978 0 -0.048661 -0.154202 0 3.844814 0
98
+ C C64 1 0.10325487 0.45847731 0.43550587 1 -0.024158 0 -0.049527 -0.157097 0 3.848806 0
99
+ C C65 1 0.79972577 0.43666857 0.45802388 1 0.468375 0 0.127174 0.184506 0 3.914708 0
100
+ N N66 1 0.75063275 0.50001869 0.50011379 1 -1.208979 0 -0.285052 -0.249668 0 3.393582 0
101
+ N N67 1 0.24998977 0.49983882 0.49990831 1 -1.19767 0 -0.285843 -0.250955 0 3.392969 0
102
+ O O68 1 0.42658616 0.36710911 0.48112319 1 -1.167481 0 -0.311514 -0.555887 0 2.354701 0
103
+ O O69 1 0.59631828 0.79527916 0.29310009 1 -1.067482 0 -0.266449 -0.352958 0 2.081007 0
104
+ O O70 1 0.40848526 0.81459791 0.70839108 1 -1.066626 0 -0.260682 -0.343331 0 2.082026 0
105
+ O O71 1 0.40822683 0.18592807 0.29173497 1 -1.069752 0 -0.260889 -0.344241 0 2.082172 0
106
+ O O72 1 0.79089557 0.30048114 0.38196907 1 -1.04957 0 -0.244501 -0.317752 0 2.083093 0
107
+ O O73 1 0.20814541 0.61494598 0.69453826 1 -1.051227 0 -0.239492 -0.31212 0 2.087959 0
108
+ O O74 1 0.79138690 0.69916898 0.61883500 1 -1.045482 0 -0.244282 -0.317615 0 2.084358 0
109
+ O O75 1 0.20887523 0.38615850 0.30456462 1 -1.050146 0 -0.239522 -0.31217 0 2.089174 0
110
+ O O76 1 0.58087949 0.63169021 0.48509659 1 -1.155596 0 -0.307513 -0.547254 0 2.351364 0
111
+ O O77 1 0.42648229 0.63247026 0.51891867 1 -1.165571 0 -0.311528 -0.557088 0 2.355465 0
112
+ O O78 1 0.58084538 0.36851340 0.51526958 1 -1.157688 0 -0.307238 -0.547175 0 2.35238 0
113
+ O O79 1 0.41996836 0.51757723 0.37655066 1 -1.145046 0 -0.31267 -0.548358 0 2.303376 0
114
+ O O80 1 0.57400524 0.51972614 0.62510564 1 -1.154562 0 -0.314734 -0.557763 0 2.318519 0
115
+ O O81 1 0.41992599 0.48184907 0.62373588 1 -1.145389 0 -0.314323 -0.550178 0 2.302091 0
116
+ O O82 1 0.57435394 0.48094271 0.37527401 1 -1.154574 0 -0.314455 -0.557296 0 2.315879 0
117
+ O O83 1 0.59642440 0.20385109 0.70674895 1 -1.065106 0 -0.265836 -0.351681 0 2.081829 0
qmof_database/relaxed_structures/qmof-8f4644b.cif ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH5C4N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.68774256
5
+ _cell_length_b 7.56196160
6
+ _cell_length_c 8.93236969
7
+ _cell_angle_alpha 67.45944349
8
+ _cell_angle_beta 68.00502223
9
+ _cell_angle_gamma 64.15067348
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH5C4N3O4
12
+ _chemical_formula_sum 'Cu2 H10 C8 N6 O8'
13
+ _cell_volume 363.60243479
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Cu Cu0 1 0.99999204 0.00000667 0.50000091 1 0 0.713931 0.795633 0 2.315201 0
34
+ Cu Cu1 1 0.49999897 0.00000424 0.50000265 1 0 0.712645 0.79375 0 2.31608 0
35
+ H H2 1 0.36118620 0.72590554 0.54769136 1 0 0.301927 0.395118 0 0.892843 0
36
+ H H3 1 0.63880642 0.27410547 0.45230302 1 0 0.301906 0.39512 0 0.892772 0
37
+ H H4 1 0.96525116 0.19395976 0.15712304 1 0 0.125142 0.102733 0 1.027063 0
38
+ H H5 1 0.31432629 0.80528206 0.84306078 1 0 0.123849 0.10104 0 1.029915 0
39
+ H H6 1 0.03474114 0.80606162 0.84287536 1 0 0.125119 0.102652 0 1.027043 0
40
+ H H7 1 0.68566074 0.19470405 0.15694782 1 0 0.123913 0.101126 0 1.029919 0
41
+ H H8 1 0.21098021 0.32015622 0.87548584 1 0 0.112921 0.122369 0 1.055309 0
42
+ H H9 1 0.40287175 0.67969343 0.12467697 1 0 0.113142 0.122758 0 1.054554 0
43
+ H H10 1 0.78904055 0.67981678 0.12451552 1 0 0.112915 0.122379 0 1.055326 0
44
+ H H11 1 0.59713875 0.32027457 0.87533310 1 0 0.113149 0.122765 0 1.054683 0
45
+ C C12 1 0.13226889 0.19712549 0.14277167 1 0 0.069215 0.079209 0 3.883207 0
46
+ C C13 1 0.47003260 0.80241989 0.85729447 1 0 0.069128 0.077094 0 3.882891 0
47
+ C C14 1 0.86774291 0.80285815 0.85722760 1 0 0.069283 0.079398 0 3.882693 0
48
+ C C15 1 0.52997658 0.19756091 0.14270095 1 0 0.069044 0.076934 0 3.883072 0
49
+ C C16 1 0.26967742 0.26821584 0.98874745 1 0 -0.054146 -0.056081 0 3.881421 0
50
+ C C17 1 0.52367951 0.73149636 0.01130566 1 0 -0.054136 -0.055726 0 3.878534 0
51
+ C C18 1 0.73030803 0.73178672 0.01126448 1 0 -0.054145 -0.056154 0 3.88125 0
52
+ C C19 1 0.47632629 0.26849523 0.98868509 1 0 -0.054116 -0.055736 0 3.878501 0
53
+ N N20 1 0.19560922 0.12782893 0.28580912 1 0 -0.20589 -0.078097 0 3.579137 0
54
+ N N21 1 0.60785887 0.87205138 0.71418238 1 0 -0.202461 -0.070098 0 3.572222 0
55
+ N N22 1 0.80438474 0.87218614 0.71419468 1 0 -0.205939 -0.078149 0 3.579158 0
56
+ N N23 1 0.39214893 0.12796448 0.28580655 1 0 -0.202471 -0.070018 0 3.572272 0
57
+ N N24 1 0.00044500 0.68142371 0.31338139 1 0 0.095043 0.74757 0 4.381143 0
58
+ N N25 1 0.99956178 0.31858119 0.68661522 1 0 0.095024 0.747593 0 4.381153 0
59
+ O O26 1 0.28243762 0.85549735 0.57771876 1 0 -0.577809 -0.81446 0 2.215561 0
60
+ O O27 1 0.71754969 0.14450548 0.42228774 1 0 -0.577835 -0.814527 0 2.215698 0
61
+ O O28 1 0.11550061 0.72471930 0.37136708 1 0 -0.214173 -0.503088 0 2.01812 0
62
+ O O29 1 0.21524786 0.27561189 0.62840214 1 0 -0.214555 -0.502434 0 2.018624 0
63
+ O O30 1 0.88450474 0.27529477 0.62862713 1 0 -0.214177 -0.50311 0 2.018198 0
64
+ O O31 1 0.78475518 0.72440100 0.37158523 1 0 -0.214584 -0.502457 0 2.018633 0
65
+ O O32 1 0.10189527 0.59621355 0.19456973 1 0 -0.200415 -0.462528 0 1.964609 0
66
+ O O33 1 0.89811589 0.40378667 0.80543015 1 0 -0.200445 -0.462577 0 1.964525 0
qmof_database/relaxed_structures/qmof-92a9fd3.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ni2PH19C18(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.37948531
5
+ _cell_length_b 11.43453600
6
+ _cell_length_c 12.48898949
7
+ _cell_angle_alpha 112.93299978
8
+ _cell_angle_beta 96.83970269
9
+ _cell_angle_gamma 96.08605693
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ni2PH19C18(NO4)2
12
+ _chemical_formula_sum 'Ni4 P2 H38 C36 N4 O16'
13
+ _cell_volume 1078.90534826
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Ni Ni0 1 0.47878175 0.64468029 0.53757980 1 0.635309 0.914305 -1.91525 2.413273 -1.549
33
+ Ni Ni1 1 0.52392656 0.35439910 0.46194911 1 0.620905 0.883735 0.020914 2.479271 0.016
34
+ Ni Ni2 1 0.24533338 0.44522256 0.32273505 1 0.622212 0.874171 -0.062047 2.443429 -0.051
35
+ Ni Ni3 1 0.75314239 0.55428048 0.67342034 1 0.642916 0.92479 1.946332 2.400647 1.567
36
+ P P4 1 0.14702697 0.29703863 0.49378584 1 0.321733 1.282849 0.002195 5.345536 0.002
37
+ P P5 1 0.85242824 0.70007578 0.50418238 1 0.326423 1.289933 0.000479 5.322101 0.0
38
+ H H6 1 0.56658725 0.50832959 0.34965422 1 0.290968 0.370799 -0.000885 0.947426 0.0
39
+ H H7 1 0.42440331 0.48466459 0.64194836 1 0.289776 0.374663 4e-05 0.951391 0.001
40
+ H H8 1 0.21185681 0.51727714 0.54130072 1 0.297689 0.363288 -0.000352 0.9835 0.0
41
+ H H9 1 0.79106575 0.48036916 0.45363771 1 0.297323 0.363262 0.000755 0.991681 0.0
42
+ H H10 1 0.14669782 0.63524038 0.51487426 1 0.297022 0.401257 -0.00102 0.93935 -0.001
43
+ H H11 1 0.85733607 0.36338684 0.48180896 1 0.295149 0.400463 0.000825 0.944046 0.001
44
+ H H12 1 0.97729727 0.34862764 0.33221039 1 0.28782 0.366965 0.000364 0.988562 0.0
45
+ H H13 1 0.02617052 0.65249189 0.66823015 1 0.2851 0.365976 0.000172 0.990415 0.0
46
+ H H14 1 0.94206765 0.47630373 0.31729320 1 0.291808 0.398296 5.1e-05 0.929494 0.0
47
+ H H15 1 0.05891474 0.52552178 0.68367422 1 0.290007 0.397463 0.000345 0.930367 0.0
48
+ H H16 1 0.10963201 0.69442937 0.16093790 1 0.101717 0.109435 2.6e-05 1.00297 0.0
49
+ H H17 1 0.89685324 0.30706065 0.83912930 1 0.103147 0.110785 0.000182 1.00013 0.0
50
+ H H18 1 0.94558699 0.85834393 0.14212369 1 0.086624 0.081374 -0.00012 1.051038 0.0
51
+ H H19 1 0.05344959 0.14024654 0.85966906 1 0.087396 0.081917 -5e-06 1.05172 0.0
52
+ H H20 1 0.96769500 0.06968020 0.31191946 1 0.098169 0.108956 -2.1e-05 1.043588 0.0
53
+ H H21 1 0.02769617 0.92764054 0.69075458 1 0.09865 0.109075 4e-06 1.040475 0.0
54
+ H H22 1 0.33087019 0.96020004 0.51211171 1 0.10078 0.105718 -6e-06 1.031228 0.0
55
+ H H23 1 0.66991128 0.04016054 0.48937638 1 0.101679 0.107128 -7.5e-05 1.028843 0.0
56
+ H H24 1 0.29146742 0.18080361 0.58347089 1 0.104454 0.150716 0.000121 0.999624 0.0
57
+ H H25 1 0.70404156 0.81820401 0.41963387 1 0.105844 0.15408 6e-06 1.003708 0.0
58
+ H H26 1 0.07953730 0.15477656 0.58457866 1 0.102617 0.145076 -7.8e-05 1.03436 0.0
59
+ H H27 1 0.91535602 0.84494472 0.41644781 1 0.104964 0.148346 0.000612 1.02841 0.001
60
+ H H28 1 0.38922379 0.43697247 0.11562614 1 0.125778 0.102952 -0.001274 0.978796 -0.001
61
+ H H29 1 0.60683466 0.56446746 0.88498735 1 0.125021 0.099299 0.000912 0.973502 0.001
62
+ H H30 1 0.45118974 0.26367539 0.93788833 1 0.11271 0.120173 -0.000475 0.996898 0.0
63
+ H H31 1 0.54829270 0.73731702 0.06392715 1 0.112707 0.12043 0.000583 0.996895 0.0
64
+ H H32 1 0.18248242 0.98917417 0.03950677 1 0.108033 0.111867 -0.000511 1.022012 0.0
65
+ H H33 1 0.81566620 0.01186125 0.96169956 1 0.107389 0.110924 0.000532 1.023803 0.0
66
+ H H34 1 0.13822161 0.17325428 0.21256475 1 0.124025 0.102305 -0.001089 1.016012 -0.002
67
+ H H35 1 0.85730956 0.82804701 0.78778468 1 0.122148 0.098018 0.000755 1.01747 0.002
68
+ H H36 1 0.49167009 0.11558087 0.79316376 1 0.108439 0.112693 -0.000459 1.015535 0.0
69
+ H H37 1 0.50579740 0.88596210 0.20809791 1 0.10883 0.113587 0.000339 1.014785 0.0
70
+ H H38 1 0.55525897 0.92864022 0.63219325 1 0.118499 0.088826 -0.000658 1.045025 -0.001
71
+ H H39 1 0.44233617 0.07329602 0.36874177 1 0.119671 0.090617 0.000696 1.042824 0.001
72
+ H H40 1 0.32454902 0.67265036 0.74764172 1 0.122875 0.09508 -0.000218 1.001256 -0.001
73
+ H H41 1 0.67750493 0.32860497 0.25433989 1 0.122948 0.094042 0.000873 1.004624 0.001
74
+ H H42 1 0.24894716 0.84564899 0.91259509 1 0.110904 0.117782 -0.000514 1.002994 0.0
75
+ H H43 1 0.75205668 0.15518389 0.08933744 1 0.110433 0.117682 0.000428 1.003284 0.0
76
+ C C44 1 0.31923921 0.71648710 0.35156218 1 0.205963 0.579899 -0.002468 4.17554 -0.001
77
+ C C45 1 0.68998884 0.28604171 0.64650310 1 0.211502 0.581558 -0.00208 4.156116 -0.003
78
+ C C46 1 0.23111341 0.81873140 0.33728460 1 -0.024324 -0.036751 -0.003 3.9928 -0.004
79
+ C C47 1 0.77273744 0.18258673 0.66338532 1 -0.022396 -0.035736 0.001571 3.989903 0.002
80
+ C C48 1 0.12287297 0.78965627 0.23234673 1 -0.094272 -0.113785 -0.000658 4.006218 -0.001
81
+ C C49 1 0.88050026 0.21108093 0.76839884 1 -0.093909 -0.114517 -0.001604 4.004446 -0.002
82
+ C C50 1 0.03111821 0.88108004 0.22315264 1 -0.104066 -0.09143 -9.1e-05 4.061323 0.0
83
+ C C51 1 0.96849218 0.11797827 0.77846373 1 -0.103035 -0.089686 9.4e-05 4.056654 0.0
84
+ C C52 1 0.04398037 0.00023345 0.31809019 1 -0.094209 -0.145976 -0.000437 3.941841 0.0
85
+ C C53 1 0.95317358 0.99794922 0.68411689 1 -0.093482 -0.14582 -0.001521 3.938315 -0.001
86
+ C C54 1 0.15307747 0.03174047 0.42359335 1 -0.000857 0.175539 0.000194 3.943732 0.0
87
+ C C55 1 0.84469826 0.96712781 0.57852852 1 -0.000591 0.177986 0.000606 3.942196 0.001
88
+ C C56 1 0.24664207 0.93970359 0.43106466 1 -0.085824 -0.154164 -0.000332 3.906831 0.0
89
+ C C57 1 0.75391476 0.06049771 0.57049235 1 -0.084192 -0.153665 -0.000642 3.903402 0.0
90
+ C C58 1 0.17024646 0.15909914 0.52877889 1 -0.167428 -0.495318 -5.4e-05 3.907518 0.0
91
+ C C59 1 0.82611021 0.83985589 0.47311833 1 -0.167853 -0.499077 0.002806 3.905045 0.003
92
+ C C60 1 0.34695981 0.33554633 0.09404722 1 0.053321 0.090211 -0.000454 3.940691 0.0
93
+ C C61 1 0.65008159 0.66576457 0.90654715 1 0.052384 0.091928 -0.003677 3.952025 -0.005
94
+ C C62 1 0.37988512 0.23753929 0.99501778 1 -0.080421 -0.176445 -0.001096 3.954711 -0.002
95
+ C C63 1 0.61860730 0.76352150 0.00639446 1 -0.079834 -0.175397 0.004167 3.952415 0.005
96
+ C C64 1 0.32453812 0.10786071 0.97145712 1 0.009902 0.093593 0.001176 3.99101 0.001
97
+ C C65 1 0.67427522 0.89315081 0.03006078 1 0.009362 0.094136 -0.006038 3.995093 -0.007
98
+ C C66 1 0.23177271 0.08591790 0.05051546 1 -0.081175 -0.1764 -0.001242 3.951822 -0.002
99
+ C C67 1 0.76597707 0.91518847 0.95055569 1 -0.082574 -0.178981 0.00408 3.957058 0.005
100
+ C C68 1 0.20370969 0.18849255 0.14765145 1 0.052651 0.10361 -0.001216 3.913509 -0.001
101
+ C C69 1 0.79226886 0.81259840 0.85279317 1 0.05114 0.107314 -0.003208 3.923532 -0.004
102
+ C C70 1 0.36350413 0.00004327 0.87086267 1 0.008497 0.093245 0.006072 3.979873 0.006
103
+ C C71 1 0.63612788 0.00102025 0.13085960 1 0.007043 0.090979 0.000339 3.981266 0.001
104
+ C C72 1 0.45102037 0.01976115 0.78833570 1 -0.08017 -0.169321 -0.003261 3.930065 -0.004
105
+ C C73 1 0.54785804 0.98174523 0.21323982 1 -0.07911 -0.167069 0.000543 3.926092 0.001
106
+ C C74 1 0.48811851 0.91534901 0.69701557 1 0.053436 0.107368 0.003653 3.925319 0.005
107
+ C C75 1 0.51096256 0.08638543 0.30451689 1 0.053412 0.103539 0.001011 3.917976 0.001
108
+ C C76 1 0.35980947 0.77239913 0.76088100 1 0.050481 0.103752 0.003907 3.937401 0.005
109
+ C C77 1 0.64144037 0.22895991 0.24107486 1 0.05019 0.103027 0.001286 3.930841 0.001
110
+ C C78 1 0.31757790 0.87152076 0.85415972 1 -0.079368 -0.163831 -0.003445 3.933586 -0.005
111
+ C C79 1 0.68307262 0.12957815 0.14779984 1 -0.079779 -0.16574 0.000853 3.935877 0.001
112
+ N N80 1 0.26242658 0.31182078 0.17065626 1 -0.332135 -0.202814 -0.03987 3.609103 -0.051
113
+ N N81 1 0.73334830 0.68924655 0.82931518 1 -0.330314 -0.224472 0.047388 3.594284 0.065
114
+ N N82 1 0.44366948 0.79273971 0.68267558 1 -0.329598 -0.226933 -0.04141 3.575324 -0.057
115
+ N N83 1 0.55679728 0.20900463 0.31915161 1 -0.329822 -0.210073 0.030013 3.583818 0.039
116
+ O O84 1 0.26909377 0.60170333 0.27460447 1 -0.322391 -0.566869 -0.002035 2.295893 -0.003
117
+ O O85 1 0.74955486 0.40172689 0.71885158 1 -0.317049 -0.552679 0.040935 2.309529 0.06
118
+ O O86 1 0.43336277 0.75224815 0.44122925 1 -0.315759 -0.565362 -0.03502 2.358405 -0.05
119
+ O O87 1 0.57217809 0.25010049 0.55956186 1 -0.307793 -0.547751 -0.034109 2.357971 -0.047
120
+ O O88 1 0.97060326 0.27763065 0.42883057 1 -0.381477 -0.738497 0.004206 2.189551 0.006
121
+ O O89 1 0.02893419 0.71923850 0.56832370 1 -0.379456 -0.738147 -0.007145 2.18222 -0.01
122
+ O O90 1 0.26667657 0.30070561 0.40876208 1 -0.369149 -0.774336 0.019639 2.383379 0.027
123
+ O O91 1 0.73231873 0.69196625 0.58900379 1 -0.371258 -0.775669 -0.004049 2.399207 -0.007
124
+ O O92 1 0.18780181 0.42104456 0.60972577 1 -0.38783 -0.760398 0.001006 2.119012 0.001
125
+ O O93 1 0.81173076 0.57897109 0.38627732 1 -0.387604 -0.760454 0.001379 2.114861 0.001
126
+ O O94 1 0.48121928 0.48032042 0.38637982 1 -0.543672 -0.807669 -0.049873 2.392626 -0.069
127
+ O O95 1 0.51312766 0.51170725 0.60711506 1 -0.557007 -0.833217 0.034942 2.408676 0.048
128
+ O O96 1 0.22936170 0.57101109 0.49401135 1 -0.553429 -0.756187 -0.065997 2.405672 -0.091
129
+ O O97 1 0.77644955 0.42914232 0.50275740 1 -0.56409 -0.780219 0.048789 2.407401 0.065
130
+ O O98 1 0.99697513 0.39946428 0.28352172 1 -0.575996 -0.747426 0.023038 2.163284 0.03
131
+ O O99 1 0.00643175 0.60327676 0.71804614 1 -0.5832 -0.760502 0.038856 2.138854 0.054
qmof_database/relaxed_structures/qmof-94ab9a7.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8C14(N4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.44569708
5
+ _cell_length_b 9.40258734
6
+ _cell_length_c 14.77460047
7
+ _cell_angle_alpha 89.99967976
8
+ _cell_angle_beta 90.00101983
9
+ _cell_angle_gamma 108.83917413
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8C14(N4O3)2
12
+ _chemical_formula_sum 'Cu2 H16 C28 N16 O12'
13
+ _cell_volume 1241.89545381
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 0.50000035 0.99999858 0.49999968 1 1.064171 0.561795 0.754353 0.751507 0.721911 2.251003 0.562
35
+ Cu Cu1 1 0.00000602 0.00000216 0.00000068 1 1.064219 0.561803 0.754347 0.75146 0.72192 2.250997 0.562
36
+ H H2 1 0.71952054 0.67407275 0.79025236 1 0.509907 5.6e-05 0.334154 0.28905 2.4e-05 0.944932 0.0
37
+ H H3 1 0.50182147 0.70159971 0.60361048 1 0.200944 -0.000178 0.156377 0.141847 -0.000266 0.96254 0.0
38
+ H H4 1 0.77502169 0.00189209 0.79516977 1 0.218625 0.000628 0.153408 0.146464 0.000314 0.975647 0.0
39
+ H H5 1 0.69892836 0.59941902 0.11499689 1 0.120494 0.00046 0.114256 0.127474 0.000335 0.989459 0.0
40
+ H H6 1 0.78048643 0.32592333 0.29024997 1 0.510021 5.6e-05 0.334154 0.289157 2.4e-05 0.944838 0.0
41
+ H H7 1 0.99818355 0.29839962 0.10360866 1 0.20088 -0.000178 0.156358 0.141848 -0.000266 0.962512 0.0
42
+ H H8 1 0.72498280 0.99811194 0.29516565 1 0.2187 0.000628 0.153444 0.146566 0.000314 0.975634 0.0
43
+ H H9 1 0.80106885 0.40057819 0.61498834 1 0.120679 0.00046 0.114259 0.127444 0.000335 0.989547 0.0
44
+ H H10 1 0.28048577 0.32592858 0.20974882 1 0.509968 5.6e-05 0.334176 0.289138 2.4e-05 0.944868 0.0
45
+ H H11 1 0.49818468 0.29839484 0.39639002 1 0.20094 -0.000178 0.156384 0.141904 -0.000266 0.962511 0.0
46
+ H H12 1 0.22497869 0.99811047 0.20482938 1 0.218602 0.000628 0.153409 0.146473 0.000313 0.975615 0.0
47
+ H H13 1 0.30107150 0.40059146 0.88500767 1 0.120586 0.00046 0.114223 0.127426 0.000335 0.989569 0.0
48
+ H H14 1 0.21950785 0.67407368 0.70974782 1 0.51005 5.6e-05 0.334175 0.289135 2.4e-05 0.94482 0.0
49
+ H H15 1 0.00181148 0.70159964 0.89639116 1 0.200855 -0.000178 0.156362 0.14182 -0.000266 0.962568 0.0
50
+ H H16 1 0.27501876 0.00188156 0.70483485 1 0.218741 0.000628 0.153417 0.146492 0.000314 0.975632 0.0
51
+ H H17 1 0.19892648 0.59941880 0.38500945 1 0.120603 0.00046 0.114248 0.127445 0.000335 0.989532 0.0
52
+ C C18 1 0.56863962 0.80417186 0.63645420 1 0.999117 -0.000918 0.171935 0.068831 -0.001618 3.879147 0.001
53
+ C C19 1 0.71170274 0.96233754 0.73368038 1 0.966896 0.002577 0.170333 0.067065 0.00202 3.856862 0.003
54
+ C C20 1 0.49888852 0.65945712 0.83246004 1 1.38202 0.000364 0.25756 0.496076 0.000204 4.111716 0.0
55
+ C C21 1 0.50588673 0.57781117 0.91831230 1 0.026986 0.00237 -0.00095 -0.035116 0.001409 3.944771 0.001
56
+ C C22 1 0.61869531 0.63394788 0.98380903 1 0.010746 0.009652 -0.002613 -0.026081 0.006673 3.913585 0.007
57
+ C C23 1 0.61167503 0.55455064 0.06458225 1 -0.075526 0.001514 -0.068036 -0.098123 0.00108 3.908758 0.001
58
+ C C24 1 0.74108175 0.78226117 0.97279191 1 1.589082 -0.001842 0.18933 0.545079 -0.002434 4.263884 -0.004
59
+ C C25 1 0.93136775 0.19582859 0.13645267 1 0.999507 -0.000918 0.171991 0.068842 -0.001618 3.878872 0.001
60
+ C C26 1 0.78830101 0.03766306 0.23367710 1 0.966956 0.002577 0.170253 0.066893 0.00202 3.856933 0.003
61
+ C C27 1 0.00112085 0.34054725 0.33245982 1 1.381978 0.000364 0.25757 0.496066 0.000204 4.111989 0.0
62
+ C C28 1 0.99411765 0.42219185 0.41830998 1 0.026956 0.00237 -0.001037 -0.035213 0.001409 3.944844 0.001
63
+ C C29 1 0.88130869 0.36605181 0.48380427 1 0.010759 0.009651 -0.002645 -0.026161 0.006672 3.913572 0.007
64
+ C C30 1 0.88832403 0.44544989 0.56457657 1 -0.075123 0.001514 -0.06801 -0.098006 0.00108 3.908814 0.001
65
+ C C31 1 0.75892232 0.21773964 0.47278493 1 1.589837 -0.001842 0.189454 0.545145 -0.002434 4.264085 -0.004
66
+ C C32 1 0.43136586 0.19582383 0.36354630 1 0.999594 -0.000918 0.171932 0.068728 -0.001619 3.87904 0.001
67
+ C C33 1 0.28829899 0.03766273 0.26631945 1 0.967259 0.002577 0.170319 0.06705 0.00202 3.856792 0.003
68
+ C C34 1 0.50111750 0.34054647 0.16754046 1 1.382001 0.000364 0.257475 0.49587 0.000204 4.111951 0.0
69
+ C C35 1 0.49411554 0.42219701 0.08169091 1 0.027509 0.00237 -0.000977 -0.035121 0.001409 3.944764 0.001
70
+ C C36 1 0.38130725 0.36605804 0.01619350 1 0.010727 0.00965 -0.002641 -0.026095 0.006671 3.913685 0.007
71
+ C C37 1 0.38832657 0.44545868 0.93542163 1 -0.074972 0.001514 -0.068025 -0.098055 0.00108 3.908988 0.001
72
+ C C38 1 0.25892435 0.21774581 0.02721062 1 1.589585 -0.001843 0.189346 0.54507 -0.002434 4.263996 -0.004
73
+ C C39 1 0.06862901 0.80416951 0.86354648 1 0.999481 -0.000918 0.172009 0.068876 -0.001618 3.879099 0.001
74
+ C C40 1 0.21169845 0.96233048 0.76632205 1 0.966675 0.002577 0.170283 0.066992 0.00202 3.856896 0.003
75
+ C C41 1 0.99887697 0.65945084 0.66753865 1 1.381887 0.000364 0.257625 0.495992 0.000204 4.112045 0.0
76
+ C C42 1 0.00587768 0.57780515 0.58168713 1 0.02718 0.00237 -0.001015 -0.03516 0.001409 3.944872 0.001
77
+ C C43 1 0.11868664 0.63394518 0.51619284 1 0.010699 0.009652 -0.002706 -0.026036 0.006672 3.91352 0.007
78
+ C C44 1 0.11167273 0.55454821 0.43542122 1 -0.074962 0.001514 -0.067951 -0.098012 0.00108 3.908704 0.001
79
+ C C45 1 0.24107098 0.78226078 0.52721422 1 1.589892 -0.001843 0.189395 0.544867 -0.002433 4.264517 -0.004
80
+ N N46 1 0.59575564 0.94247747 0.60613112 1 -0.747673 0.073778 -0.261244 -0.179644 0.050408 3.611002 0.066
81
+ N N47 1 0.68753400 0.04277481 0.66644354 1 -0.674666 0.007935 -0.218666 -0.174626 0.004628 3.162325 0.005
82
+ N N48 1 0.64003711 0.81211250 0.71683647 1 -0.871167 0.00106 -0.126984 0.178009 0.000421 3.777824 0.001
83
+ N N49 1 0.62248166 0.69507211 0.77632583 1 -0.784527 0.001308 -0.302462 -0.327749 0.000803 3.498482 0.001
84
+ N N50 1 0.90424592 0.05752080 0.10612978 1 -0.747757 0.073779 -0.26125 -0.17965 0.050409 3.610967 0.066
85
+ N N51 1 0.81246578 0.95722580 0.16644058 1 -0.674717 0.007936 -0.21862 -0.174551 0.004629 3.162437 0.005
86
+ N N52 1 0.85997249 0.18788799 0.21683346 1 -0.871614 0.00106 -0.127025 0.178013 0.00042 3.777614 0.001
87
+ N N53 1 0.87752825 0.30493068 0.27632125 1 -0.784409 0.001308 -0.302485 -0.327916 0.000803 3.498487 0.001
88
+ N N54 1 0.40424420 0.05751719 0.39386802 1 -0.747731 0.073779 -0.261216 -0.179594 0.050409 3.611055 0.066
89
+ N N55 1 0.31246486 0.95722326 0.33355560 1 -0.674714 0.007936 -0.218688 -0.174671 0.004629 3.16236 0.005
90
+ N N56 1 0.35996912 0.18788544 0.28316268 1 -0.871942 0.00106 -0.126984 0.178074 0.00042 3.777635 0.001
91
+ N N57 1 0.37752398 0.30493036 0.22367669 1 -0.784472 0.001308 -0.302476 -0.327829 0.000803 3.498431 0.001
92
+ N N58 1 0.09575467 0.94247611 0.89386937 1 -0.747708 0.073779 -0.261278 -0.179634 0.050408 3.611072 0.066
93
+ N N59 1 0.18753587 0.04277109 0.83355856 1 -0.674604 0.007934 -0.218632 -0.174594 0.004628 3.162478 0.005
94
+ N N60 1 0.14002208 0.81210676 0.78316500 1 -0.871379 0.00106 -0.127018 0.177941 0.000421 3.777627 0.001
95
+ N N61 1 0.12246738 0.69506405 0.72367789 1 -0.784632 0.001309 -0.302515 -0.327771 0.000803 3.49843 0.001
96
+ O O62 1 0.38495936 0.68783564 0.81011220 1 -1.136271 0.000506 -0.285928 -0.487182 0.000285 2.152421 0.0
97
+ O O63 1 0.71652139 0.88774334 0.93124053 1 -1.16343 0.000882 -0.326301 -0.566501 -0.000693 2.146376 0.002
98
+ O O64 1 0.86739353 0.78811937 0.00946369 1 -1.104286 0.118947 -0.331303 -0.540589 0.075449 2.31024 0.107
99
+ O O65 1 0.11505406 0.31217316 0.31011474 1 -1.136423 0.000506 -0.285915 -0.487131 0.000285 2.15253 0.0
100
+ O O66 1 0.78347665 0.11225867 0.43123151 1 -1.164122 0.000881 -0.326333 -0.566496 -0.000694 2.146415 0.002
101
+ O O67 1 0.63261061 0.21187876 0.50946135 1 -1.104302 0.118949 -0.331367 -0.54065 0.075451 2.310501 0.107
102
+ O O68 1 0.61504666 0.31216795 0.18988627 1 -1.136337 0.000506 -0.28588 -0.487035 0.000285 2.15257 0.0
103
+ O O69 1 0.28348471 0.11226365 0.06876132 1 -1.163927 0.000882 -0.32628 -0.566498 -0.000694 2.14638 0.002
104
+ O O70 1 0.13261039 0.21188426 0.99053680 1 -1.104161 0.118948 -0.331337 -0.5406 0.075449 2.310319 0.107
105
+ O O71 1 0.88494451 0.68782717 0.68988170 1 -1.13643 0.000506 -0.28593 -0.487123 0.000285 2.152505 0.0
106
+ O O72 1 0.21651342 0.88773842 0.56876695 1 -1.164092 0.000881 -0.32624 -0.566345 -0.000695 2.146609 0.002
107
+ O O73 1 0.36738404 0.78811937 0.49054050 1 -1.104243 0.118957 -0.33135 -0.540568 0.075453 2.310668 0.107
qmof_database/relaxed_structures/qmof-9914ceb.cif ADDED
@@ -0,0 +1,159 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH10C5N11O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.81739034
5
+ _cell_length_b 8.35414827
6
+ _cell_length_c 20.97245897
7
+ _cell_angle_alpha 89.99997874
8
+ _cell_angle_beta 97.42738937
9
+ _cell_angle_gamma 89.99971938
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH10C5N11O
12
+ _chemical_formula_sum 'Na4 H40 C20 N44 O4'
13
+ _cell_volume 1184.43263056
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Na Na0 1 0.01136735 0.12749563 0.60474492 1 0 0.813768 0 0.487939 0 0 0.715248 0 0.703228 0 0 0.729996 0 0.678709 0 0 0.711673 0.705026 0 0.719918 0
49
+ Na Na1 1 0.98862901 0.62749306 0.89525533 1 0 0.813756 0 0.487957 0 0 0.715238 0 0.703243 0 0 0.729981 0 0.678716 0 0 0.711646 0.705006 0 0.719934 0
50
+ Na Na2 1 0.98863240 0.87250810 0.39525565 1 0 0.813758 0 0.487965 0 0 0.715231 0 0.703256 0 0 0.729975 0 0.678729 0 0 0.711665 0.705008 0 0.71995 0
51
+ Na Na3 1 0.01136635 0.37250469 0.10474650 1 0 0.813761 0 0.487946 0 0 0.715248 0 0.703219 0 0 0.72999 0 0.67869 0 0 0.711646 0.705018 0 0.719911 0
52
+ H H4 1 0.54676068 0.54462377 0.81356396 1 0 0.114696 0 0.96787 0 0 0.12346 0 1.048269 0 0 0.125204 0 1.046653 0 0 0.112826 0.122248 0 1.050227 0
53
+ H H5 1 0.45324354 0.04462331 0.68643470 1 0 0.114647 0 0.967883 0 0 0.123415 0 1.048283 0 0 0.125159 0 1.046667 0 0 0.112809 0.122202 0 1.05024 0
54
+ H H6 1 0.45324351 0.45537877 0.18643678 1 0 0.114675 0 0.967907 0 0 0.123442 0 1.048295 0 0 0.125185 0 1.046679 0 0 0.11283 0.12223 0 1.05025 0
55
+ H H7 1 0.54675475 0.95537803 0.31356629 1 0 0.114622 0 0.967873 0 0 0.123398 0 1.048271 0 0 0.12514 0 1.046655 0 0 0.112811 0.122185 0 1.050228 0
56
+ H H8 1 0.49466323 0.56583852 0.72775089 1 0 0.121258 0 0.933049 0 0 0.139986 0 0.995827 0 0 0.142106 0 0.993786 0 0 0.116674 0.138466 0 0.998229 0
57
+ H H9 1 0.50534087 0.06584017 0.77224825 1 0 0.121262 0 0.933025 0 0 0.139985 0 0.995816 0 0 0.142105 0 0.993775 0 0 0.116679 0.138465 0 0.998214 0
58
+ H H10 1 0.50534390 0.43416282 0.27224902 1 0 0.121243 0 0.932997 0 0 0.139947 0 0.995807 0 0 0.142066 0 0.993766 0 0 0.116646 0.138429 0 0.998207 0
59
+ H H11 1 0.49465595 0.93415877 0.22775316 1 0 0.121274 0 0.932987 0 0 0.139999 0 0.995771 0 0 0.142119 0 0.993729 0 0 0.116688 0.138482 0 0.998172 0
60
+ H H12 1 0.67306636 0.69485788 0.77241102 1 0 0.121942 0 0.937568 0 0 0.137182 0 1.006426 0 0 0.138684 0 1.004819 0 0 0.117245 0.136143 0 1.008496 0
61
+ H H13 1 0.32693839 0.19486148 0.72758716 1 0 0.12188 0 0.937623 0 0 0.137114 0 1.006498 0 0 0.138615 0 1.00489 0 0 0.117225 0.136074 0 1.008567 0
62
+ H H14 1 0.32694077 0.30514346 0.22758889 1 0 0.121975 0 0.937543 0 0 0.13721 0 1.006391 0 0 0.138712 0 1.004782 0 0 0.117256 0.13617 0 1.008459 0
63
+ H H15 1 0.67305697 0.80513627 0.27241514 1 0 0.12191 0 0.937526 0 0 0.137135 0 1.006419 0 0 0.138634 0 1.00481 0 0 0.117239 0.136095 0 1.008488 0
64
+ H H16 1 0.21038448 0.25990976 0.46055391 1 0 0.122427 0 0.936483 0 0 0.139842 0 1.001382 0 0 0.141201 0 1.000248 0 0 0.120436 0.138865 0 1.003142 0
65
+ H H17 1 0.78961471 0.75990114 0.03943874 1 0 0.122429 0 0.936558 0 0 0.139819 0 1.001478 0 0 0.141179 0 1.000345 0 0 0.120462 0.138843 0 1.003238 0
66
+ H H18 1 0.78961373 0.74009158 0.53944422 1 0 0.122453 0 0.936513 0 0 0.139843 0 1.00143 0 0 0.141198 0 1.000301 0 0 0.120462 0.138866 0 1.00319 0
67
+ H H19 1 0.21038635 0.24009302 0.96055568 1 0 0.122452 0 0.936517 0 0 0.139843 0 1.001435 0 0 0.141197 0 1.000306 0 0 0.120462 0.138866 0 1.003195 0
68
+ H H20 1 0.26081814 0.23140769 0.37906325 1 0 0.120211 0 0.954717 0 0 0.130671 0 1.032818 0 0 0.133051 0 1.029941 0 0 0.117963 0.128962 0 1.035655 0
69
+ H H21 1 0.73919015 0.73140398 0.12093167 1 0 0.120289 0 0.954536 0 0 0.130725 0 1.032658 0 0 0.133099 0 1.029787 0 0 0.117965 0.129021 0 1.035492 0
70
+ H H22 1 0.73918305 0.76859125 0.62093595 1 0 0.120247 0 0.954669 0 0 0.130708 0 1.032771 0 0 0.133088 0 1.029894 0 0 0.11796 0.128999 0 1.035608 0
71
+ H H23 1 0.26081541 0.26859377 0.87906531 1 0 0.120265 0 0.954632 0 0 0.130708 0 1.032754 0 0 0.133092 0 1.029871 0 0 0.117955 0.128999 0 1.035591 0
72
+ H H24 1 0.34985340 0.40615661 0.42298902 1 0 0.11429 0 0.962623 0 0 0.126414 0 1.037216 0 0 0.127028 0 1.037768 0 0 0.10891 0.125901 0 1.03795 0
73
+ H H25 1 0.65015674 0.90615329 0.07700499 1 0 0.114347 0 0.96255 0 0 0.126463 0 1.037139 0 0 0.127081 0 1.037685 0 0 0.108925 0.125951 0 1.037874 0
74
+ H H26 1 0.65014626 0.59384473 0.57700821 1 0 0.114337 0 0.962611 0 0 0.126454 0 1.037201 0 0 0.127068 0 1.037752 0 0 0.108915 0.125942 0 1.037932 0
75
+ H H27 1 0.34985174 0.09384685 0.92299068 1 0 0.114228 0 0.962736 0 0 0.12639 0 1.03728 0 0 0.127 0 1.037832 0 0 0.108895 0.125882 0 1.038011 0
76
+ H H28 1 0.02105915 0.52482875 0.62126871 1 0 0.070056 0 0.953402 0 0 0.089 0 1.017833 0 0 0.088412 0 1.019718 0 0 0.093187 0.089339 0 1.016448 0
77
+ H H29 1 0.97894088 0.02482842 0.87873456 1 0 0.070089 0 0.953383 0 0 0.089016 0 1.017822 0 0 0.088427 0 1.019708 0 0 0.093212 0.089354 0 1.016438 0
78
+ H H30 1 0.97894957 0.47517499 0.37873555 1 0 0.070073 0 0.953319 0 0 0.08898 0 1.017788 0 0 0.088391 0 1.019674 0 0 0.093194 0.089318 0 1.016403 0
79
+ H H31 1 0.02104998 0.97517412 0.12126518 1 0 0.070085 0 0.953358 0 0 0.088989 0 1.017835 0 0 0.088401 0 1.01972 0 0 0.09319 0.089328 0 1.01645 0
80
+ H H32 1 0.12155397 0.59427671 0.55178035 1 0 0.066067 0 0.94477 0 0 0.084661 0 1.006213 0 0 0.085296 0 1.006618 0 0 0.087764 0.084094 0 1.006016 0
81
+ H H33 1 0.87844119 0.09426953 0.94822272 1 0 0.066002 0 0.944855 0 0 0.084592 0 1.00631 0 0 0.085224 0 1.006717 0 0 0.087738 0.084024 0 1.006113 0
82
+ H H34 1 0.87845031 0.40573061 0.44822373 1 0 0.065961 0 0.944821 0 0 0.084539 0 1.006307 0 0 0.085172 0 1.006714 0 0 0.087709 0.083972 0 1.006111 0
83
+ H H35 1 0.12154819 0.90572821 0.05177697 1 0 0.065986 0 0.944841 0 0 0.084571 0 1.006304 0 0 0.085204 0 1.00671 0 0 0.08773 0.084003 0 1.006106 0
84
+ H H36 1 0.28003414 0.56022861 0.62591513 1 0 0.060377 0 0.958613 0 0 0.070882 0 1.037275 0 0 0.072681 0 1.035058 0 0 0.084525 0.069454 0 1.038965 0
85
+ H H37 1 0.71996267 0.06023170 0.87408658 1 0 0.060314 0 0.958649 0 0 0.070826 0 1.037316 0 0 0.072636 0 1.035087 0 0 0.084502 0.069396 0 1.039007 0
86
+ H H38 1 0.71997158 0.43977034 0.37408759 1 0 0.060296 0 0.958703 0 0 0.070819 0 1.037349 0 0 0.072617 0 1.035134 0 0 0.084508 0.06939 0 1.03904 0
87
+ H H39 1 0.28002670 0.93976724 0.12591263 1 0 0.060323 0 0.958693 0 0 0.070848 0 1.037336 0 0 0.072647 0 1.035119 0 0 0.08451 0.06942 0 1.039026 0
88
+ H H40 1 0.31280554 0.33781691 0.56894908 1 0 0.330472 0 0.974736 0 0 0.294145 0 1.073641 0 0 0.30518 0 1.061114 0 0 0.282264 0.286456 0 1.082177 0
89
+ H H41 1 0.68719099 0.83781670 0.93105114 1 0 0.330549 0 0.974696 0 0 0.294217 0 1.073607 0 0 0.305251 0 1.061081 0 0 0.282304 0.286527 0 1.082134 0
90
+ H H42 1 0.68719572 0.66218563 0.43105251 1 0 0.330493 0 0.974683 0 0 0.294145 0 1.073642 0 0 0.305179 0 1.061117 0 0 0.282267 0.286457 0 1.08217 0
91
+ H H43 1 0.31280429 0.16218225 0.06894782 1 0 0.330486 0 0.974701 0 0 0.294162 0 1.073604 0 0 0.305197 0 1.061078 0 0 0.282274 0.286473 0 1.082139 0
92
+ C C44 1 0.60886832 0.57431071 0.76939997 1 0 -0.18419 0 3.609015 0 0 -0.290443 0 3.859086 0 0 -0.286676 0 3.864988 0 0 -0.122393 -0.302653 0 3.850295 0
93
+ C C45 1 0.39113276 0.07431285 0.73059856 1 0 -0.184089 0 3.609047 0 0 -0.290352 0 3.859134 0 0 -0.286584 0 3.865037 0 0 -0.122372 -0.302541 0 3.85035 0
94
+ C C46 1 0.39113438 0.42568943 0.23060024 1 0 -0.184215 0 3.609014 0 0 -0.29044 0 3.859068 0 0 -0.286674 0 3.86497 0 0 -0.122397 -0.302625 0 3.850292 0
95
+ C C47 1 0.60886701 0.92568968 0.26940248 1 0 -0.184123 0 3.609013 0 0 -0.290374 0 3.859131 0 0 -0.286603 0 3.865033 0 0 -0.122399 -0.302571 0 3.850349 0
96
+ C C48 1 0.61014399 0.19833235 0.50798253 1 0 0.385078 0 3.842936 0 0 0.332236 0 4.139352 0 0 0.350502 0 4.153279 0 0 0.333269 0.310709 0 4.129896 0
97
+ C C49 1 0.38984744 0.69833685 0.99201561 1 0 0.38505 0 3.843002 0 0 0.332221 0 4.1394 0 0 0.350488 0 4.15333 0 0 0.333283 0.310686 0 4.129949 0
98
+ C C50 1 0.38985278 0.80166899 0.49201697 1 0 0.385071 0 3.842905 0 0 0.332159 0 4.139421 0 0 0.350426 0 4.15335 0 0 0.333236 0.310632 0 4.129963 0
99
+ C C51 1 0.61014636 0.30166449 0.00798330 1 0 0.385118 0 3.842881 0 0 0.332297 0 4.139278 0 0 0.350563 0 4.153205 0 0 0.333246 0.310764 0 4.129822 0
100
+ C C52 1 0.78198278 0.36793867 0.70756692 1 0 0.370928 0 3.843086 0 0 0.331918 0 4.125984 0 0 0.348711 0 4.140376 0 0 0.334844 0.311317 0 4.116328 0
101
+ C C53 1 0.21801645 0.86794165 0.79243054 1 0 0.370998 0 3.843002 0 0 0.331746 0 4.126172 0 0 0.348537 0 4.140564 0 0 0.33475 0.311165 0 4.11651 0
102
+ C C54 1 0.21801695 0.63206027 0.29243269 1 0 0.370786 0 3.843127 0 0 0.331816 0 4.125981 0 0 0.348607 0 4.140374 0 0 0.334809 0.311243 0 4.11632 0
103
+ C C55 1 0.78198322 0.13205251 0.20756669 1 0 0.370831 0 3.84308 0 0 0.331601 0 4.126238 0 0 0.348392 0 4.140631 0 0 0.334722 0.31102 0 4.116575 0
104
+ C C56 1 0.31795736 0.27811968 0.42665891 1 0 -0.184936 0 3.606644 0 0 -0.290459 0 3.858503 0 0 -0.286492 0 3.86477 0 0 -0.121955 -0.302719 0 3.849479 0
105
+ C C57 1 0.68204620 0.77811384 0.07333533 1 0 -0.185125 0 3.606585 0 0 -0.290593 0 3.858467 0 0 -0.286635 0 3.864753 0 0 -0.12203 -0.302867 0 3.849442 0
106
+ C C58 1 0.68204234 0.72188046 0.57333975 1 0 -0.185056 0 3.606676 0 0 -0.290566 0 3.85857 0 0 -0.286594 0 3.864831 0 0 -0.12199 -0.302826 0 3.849546 0
107
+ C C59 1 0.31795491 0.22188151 0.92666052 1 0 -0.185014 0 3.60672 0 0 -0.290542 0 3.858605 0 0 -0.286574 0 3.864881 0 0 -0.121992 -0.302812 0 3.849577 0
108
+ C C60 1 0.14884341 0.51670200 0.59457844 1 0 -0.007672 0 3.689929 0 0 -0.092553 0 3.951429 0 0 -0.086816 0 3.956069 0 0 -0.157803 -0.096209 0 3.948087 0
109
+ C C61 1 0.85115368 0.01670096 0.90542376 1 0 -0.007557 0 3.690043 0 0 -0.09243 0 3.951562 0 0 -0.086702 0 3.956193 0 0 -0.157796 -0.09609 0 3.948227 0
110
+ C C62 1 0.85116233 0.48329933 0.40542522 1 0 -0.007433 0 3.689926 0 0 -0.092293 0 3.951418 0 0 -0.086554 0 3.956059 0 0 -0.157724 -0.095952 0 3.94808 0
111
+ C C63 1 0.14883717 0.98329679 0.09457551 1 0 -0.007544 0 3.69 0 0 -0.092422 0 3.951536 0 0 -0.086682 0 3.956174 0 0 -0.157772 -0.096082 0 3.948198 0
112
+ N N64 1 0.49963145 0.19379952 0.44930510 1 0 0.006567 0 3.518394 0 0 0.099189 0 3.746507 0 0 0.084745 0 3.771863 0 0 -0.120717 0.137724 0 3.693164 0
113
+ N N65 1 0.50037126 0.69379802 0.05069341 1 0 0.006648 0 3.518351 0 0 0.099274 0 3.746427 0 0 0.084831 0 3.771782 0 0 -0.120723 0.137822 0 3.693079 0
114
+ N N66 1 0.50036978 0.80620182 0.55069552 1 0 0.006624 0 3.518353 0 0 0.099267 0 3.746472 0 0 0.084823 0 3.771829 0 0 -0.120696 0.137802 0 3.693125 0
115
+ N N67 1 0.49962992 0.30619973 0.94930530 1 0 0.006641 0 3.518381 0 0 0.099264 0 3.746474 0 0 0.08482 0 3.771828 0 0 -0.120674 0.137809 0 3.693129 0
116
+ N N68 1 0.68940459 0.28407757 0.60813749 1 0 0.008558 0 3.16319 0 0 0.029472 0 3.46164 0 0 0.045395 0 3.464638 0 0 -0.096819 0.020038 0 3.458272 0
117
+ N N69 1 0.31059373 0.78408248 0.89186186 1 0 0.008608 0 3.163326 0 0 0.029517 0 3.46175 0 0 0.045443 0 3.464743 0 0 -0.096758 0.020085 0 3.458381 0
118
+ N N70 1 0.31059662 0.71592377 0.39186219 1 0 0.008604 0 3.163144 0 0 0.029524 0 3.461574 0 0 0.045449 0 3.46457 0 0 -0.096836 0.020089 0 3.458208 0
119
+ N N71 1 0.68940155 0.21591527 0.10813710 1 0 0.008687 0 3.163105 0 0 0.029596 0 3.461519 0 0 0.04552 0 3.464513 0 0 -0.096717 0.020164 0 3.45815 0
120
+ N N72 1 0.64050718 0.37169759 0.65484901 1 0 -0.327737 0 3.008978 0 0 -0.308191 0 3.305526 0 0 -0.323074 0 3.314411 0 0 -0.205983 -0.2984 0 3.302013 0
121
+ N N73 1 0.35949803 0.87170235 0.84515202 1 0 -0.327834 0 3.008857 0 0 -0.308207 0 3.305461 0 0 -0.323088 0 3.314345 0 0 -0.206021 -0.29842 0 3.301943 0
122
+ N N74 1 0.35949553 0.62830494 0.34515167 1 0 -0.327672 0 3.008933 0 0 -0.308141 0 3.305465 0 0 -0.323023 0 3.314352 0 0 -0.205918 -0.298351 0 3.301944 0
123
+ N N75 1 0.64049725 0.12829300 0.15484694 1 0 -0.327818 0 3.008847 0 0 -0.308178 0 3.305429 0 0 -0.323059 0 3.314314 0 0 -0.206018 -0.29839 0 3.301911 0
124
+ N N76 1 0.76192656 0.45888991 0.76001971 1 0 0.022016 0 3.507428 0 0 0.113879 0 3.72657 0 0 0.100014 0 3.751843 0 0 -0.121001 0.152154 0 3.673161 0
125
+ N N77 1 0.23807956 0.95889525 0.73998040 1 0 0.021985 0 3.507379 0 0 0.113954 0 3.726531 0 0 0.100093 0 3.751799 0 0 -0.120942 0.152174 0 3.6732 0
126
+ N N78 1 0.23807911 0.54110903 0.23998110 1 0 0.02209 0 3.507263 0 0 0.113943 0 3.726378 0 0 0.100079 0 3.751648 0 0 -0.120971 0.152138 0 3.673066 0
127
+ N N79 1 0.76191725 0.04110369 0.26002053 1 0 0.022104 0 3.507268 0 0 0.114033 0 3.726448 0 0 0.10017 0 3.751716 0 0 -0.120905 0.15226 0 3.6731 0
128
+ N N80 1 0.55649875 0.28964037 0.55693921 1 0 -0.344671 0 3.068334 0 0 -0.307142 0 3.357996 0 0 -0.326258 0 3.368067 0 0 -0.207545 -0.294556 0 3.353574 0
129
+ N N81 1 0.44349512 0.78964230 0.94306092 1 0 -0.344716 0 3.068461 0 0 -0.307175 0 3.358113 0 0 -0.326297 0 3.368191 0 0 -0.207596 -0.294582 0 3.353675 0
130
+ N N82 1 0.44350101 0.71036097 0.44306184 1 0 -0.344751 0 3.068254 0 0 -0.307178 0 3.357933 0 0 -0.326297 0 3.368008 0 0 -0.207565 -0.294591 0 3.353508 0
131
+ N N83 1 0.55649722 0.21035425 0.05693841 1 0 -0.344786 0 3.068347 0 0 -0.307271 0 3.35802 0 0 -0.326388 0 3.368092 0 0 -0.207609 -0.294681 0 3.353594 0
132
+ N N84 1 0.95196422 0.28510643 0.71982682 1 0 -0.374029 0 2.949415 0 0 -0.356264 0 3.2466 0 0 -0.369961 0 3.258293 0 0 -0.239451 -0.347779 0 3.242411 0
133
+ N N85 1 0.04804004 0.78511488 0.78017419 1 0 -0.374034 0 2.949511 0 0 -0.356197 0 3.246765 0 0 -0.369891 0 3.258455 0 0 -0.239439 -0.347712 0 3.242567 0
134
+ N N86 1 0.04803700 0.71489252 0.28017333 1 0 -0.373911 0 2.949486 0 0 -0.356151 0 3.246643 0 0 -0.369846 0 3.258335 0 0 -0.239427 -0.347665 0 3.242444 0
135
+ N N87 1 0.95195673 0.21488407 0.21982531 1 0 -0.373955 0 2.949515 0 0 -0.356119 0 3.246751 0 0 -0.369812 0 3.258441 0 0 -0.239451 -0.347632 0 3.242553 0
136
+ N N88 1 0.58993298 0.09642618 0.41075351 1 0 -0.112263 0 2.900177 0 0 -0.116933 0 3.187864 0 0 -0.11654 0 3.199334 0 0 -0.078945 -0.126437 0 3.174774 0
137
+ N N89 1 0.41007330 0.59642260 0.08924516 1 0 -0.112299 0 2.900269 0 0 -0.116974 0 3.187952 0 0 -0.116579 0 3.199419 0 0 -0.078919 -0.126486 0 3.174863 0
138
+ N N90 1 0.41006972 0.90357875 0.58924669 1 0 -0.11225 0 2.900157 0 0 -0.116901 0 3.187825 0 0 -0.116507 0 3.199295 0 0 -0.078942 -0.126405 0 3.174732 0
139
+ N N91 1 0.58993086 0.40357634 0.91075463 1 0 -0.112271 0 2.90018 0 0 -0.116943 0 3.187869 0 0 -0.116549 0 3.199339 0 0 -0.078933 -0.126453 0 3.174779 0
140
+ N N92 1 0.03140847 0.32752906 0.77987093 1 0 -0.045077 0 2.997102 0 0 -0.039197 0 3.305642 0 0 -0.036184 0 3.31496 0 0 -0.080005 -0.040988 0 3.302375 0
141
+ N N93 1 0.96859258 0.82753512 0.72012994 1 0 -0.045101 0 2.99706 0 0 -0.039224 0 3.305589 0 0 -0.036212 0 3.314908 0 0 -0.079981 -0.041015 0 3.302318 0
142
+ N N94 1 0.96859129 0.67246749 0.22012963 1 0 -0.045194 0 2.997216 0 0 -0.039327 0 3.305776 0 0 -0.036314 0 3.315091 0 0 -0.080029 -0.041118 0 3.302502 0
143
+ N N95 1 0.03140567 0.17246502 0.27986961 1 0 -0.045128 0 2.997054 0 0 -0.039256 0 3.305583 0 0 -0.036245 0 3.314901 0 0 -0.079983 -0.041046 0 3.302314 0
144
+ N N96 1 0.74916735 0.04307271 0.44536212 1 0 -0.102194 0 3.076404 0 0 -0.0872 0 3.397436 0 0 -0.085357 0 3.406127 0 0 -0.140676 -0.088446 0 3.394732 0
145
+ N N97 1 0.25083488 0.54307219 0.05463831 1 0 -0.102146 0 3.076433 0 0 -0.087152 0 3.397469 0 0 -0.085309 0 3.406158 0 0 -0.140657 -0.088396 0 3.394763 0
146
+ N N98 1 0.25083239 0.95693102 0.55463797 1 0 -0.10223 0 3.076419 0 0 -0.087251 0 3.397463 0 0 -0.08541 0 3.406157 0 0 -0.14069 -0.088497 0 3.394758 0
147
+ N N99 1 0.74916634 0.45692675 0.94536184 1 0 -0.102179 0 3.076428 0 0 -0.087188 0 3.397475 0 0 -0.085345 0 3.406165 0 0 -0.140679 -0.088433 0 3.394768 0
148
+ N N100 1 0.91988097 0.43168752 0.80467030 1 0 -0.180075 0 2.957845 0 0 -0.173564 0 3.252614 0 0 -0.174509 0 3.262549 0 0 -0.142432 -0.182523 0 3.24061 0
149
+ N N101 1 0.08012087 0.93169233 0.69532916 1 0 -0.179995 0 2.957655 0 0 -0.173483 0 3.252368 0 0 -0.174433 0 3.26231 0 0 -0.142405 -0.182426 0 3.24038 0
150
+ N N102 1 0.08012026 0.56831142 0.19533033 1 0 -0.180015 0 2.95769 0 0 -0.173503 0 3.252453 0 0 -0.174449 0 3.262389 0 0 -0.142423 -0.182434 0 3.240464 0
151
+ N N103 1 0.91987591 0.06831020 0.30467081 1 0 -0.180053 0 2.957687 0 0 -0.17353 0 3.252425 0 0 -0.174477 0 3.262364 0 0 -0.142444 -0.182477 0 3.240438 0
152
+ N N104 1 0.76758064 0.10225043 0.50586165 1 0 -0.3937 0 2.977565 0 0 -0.368209 0 3.280801 0 0 -0.382059 0 3.290831 0 0 -0.283625 -0.359813 0 3.27805 0
153
+ N N105 1 0.23241293 0.60225316 0.99413897 1 0 -0.393692 0 2.97749 0 0 -0.368209 0 3.280724 0 0 -0.382056 0 3.290751 0 0 -0.283619 -0.359807 0 3.277967 0
154
+ N N106 1 0.23241615 0.89775210 0.49413880 1 0 -0.393709 0 2.977561 0 0 -0.368196 0 3.280821 0 0 -0.382043 0 3.290847 0 0 -0.283606 -0.359797 0 3.278067 0
155
+ N N107 1 0.76758534 0.39774579 0.00586106 1 0 -0.393738 0 2.977466 0 0 -0.368259 0 3.280706 0 0 -0.382106 0 3.290731 0 0 -0.283611 -0.359859 0 3.27795 0
156
+ O O108 1 0.17264198 0.35357702 0.57708656 1 0 -0.592168 0 2.162186 0 0 -0.528015 0 2.421208 0 0 -0.544263 0 2.407114 0 0 -0.502219 -0.516353 0 2.430306 0
157
+ O O109 1 0.82735446 0.85357506 0.92291365 1 0 -0.592261 0 2.16225 0 0 -0.52811 0 2.421277 0 0 -0.544354 0 2.407181 0 0 -0.502242 -0.516441 0 2.430379 0
158
+ O O110 1 0.82736076 0.64642791 0.42291508 1 0 -0.592241 0 2.162151 0 0 -0.528085 0 2.421182 0 0 -0.544327 0 2.40708 0 0 -0.50223 -0.51642 0 2.430284 0
159
+ O O111 1 0.17264083 0.14642508 0.07708579 1 0 -0.592181 0 2.16218 0 0 -0.528029 0 2.421191 0 0 -0.544272 0 2.407089 0 0 -0.502202 -0.516368 0 2.430292 0
qmof_database/relaxed_structures/qmof-a383305.cif ADDED
@@ -0,0 +1,165 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H8PbC15SO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.89611308
5
+ _cell_length_b 12.82538021
6
+ _cell_length_c 20.17678398
7
+ _cell_angle_alpha 89.99964923
8
+ _cell_angle_beta 90.00051336
9
+ _cell_angle_gamma 90.00155581
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H8PbC15SO8
12
+ _chemical_formula_sum 'H32 Pb4 C60 S4 O32'
13
+ _cell_volume 1525.76622509
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 0.05390715 0.48879038 0.44678928 1 0.070093 0 0.106174 0.109097 0 1.031288 0
35
+ H H1 1 0.44609208 0.51120275 0.94677687 1 0.070233 0 0.10622 0.109207 0 1.031217 0
36
+ H H2 1 0.94609812 0.98879813 0.55321838 1 0.070123 0 0.106237 0.109214 0 1.031301 0
37
+ H H3 1 0.55387579 0.01120161 0.05321697 1 0.070342 0 0.106205 0.109104 0 1.031191 0
38
+ H H4 1 0.94613878 0.51123022 0.55323873 1 0.06987 0 0.106186 0.109137 0 1.031474 0
39
+ H H5 1 0.55387584 0.48877030 0.05322983 1 0.069667 0 0.106181 0.109062 0 1.031536 0
40
+ H H6 1 0.05385792 0.01123183 0.44676898 1 0.069793 0 0.106193 0.109118 0 1.031468 0
41
+ H H7 1 0.44613283 0.98877222 0.94676941 1 0.06988 0 0.106194 0.109075 0 1.031487 0
42
+ H H8 1 0.63595016 0.50002506 0.31920641 1 0.137854 0 0.108757 0.116472 0 1.005819 0
43
+ H H9 1 0.86401833 0.50000120 0.81921609 1 0.137561 0 0.108796 0.116409 0 1.006116 0
44
+ H H10 1 0.36403832 0.99999398 0.68078534 1 0.137605 0 0.108806 0.116473 0 1.006026 0
45
+ H H11 1 0.13591927 0.99997417 0.18080589 1 0.137499 0 0.108744 0.116412 0 1.005929 0
46
+ H H12 1 0.36400419 0.50003921 0.68077699 1 0.137392 0 0.108747 0.116305 0 1.006037 0
47
+ H H13 1 0.13605813 0.49989855 0.18075095 1 0.135741 0 0.108656 0.116284 0 1.006156 0
48
+ H H14 1 0.63602118 0.00010772 0.31924267 1 0.136072 0 0.108671 0.11625 0 1.006153 0
49
+ H H15 1 0.86401345 0.99995129 0.81922048 1 0.137355 0 0.108754 0.116376 0 1.005974 0
50
+ H H16 1 0.21899746 0.63083056 0.51751954 1 0.159056 0 0.111125 0.120677 0 1.013223 0
51
+ H H17 1 0.28101851 0.36916243 0.01751236 1 0.159082 0 0.111116 0.120646 0 1.013277 0
52
+ H H18 1 0.78103489 0.13083610 0.48248766 1 0.159008 0 0.111076 0.1206 0 1.01328 0
53
+ H H19 1 0.71899013 0.86916534 0.98248639 1 0.159053 0 0.111131 0.120703 0 1.013244 0
54
+ H H20 1 0.78110614 0.36918615 0.48249756 1 0.158333 0 0.111058 0.120661 0 1.013398 0
55
+ H H21 1 0.71889683 0.63083089 0.98249632 1 0.158254 0 0.111068 0.120661 0 1.013351 0
56
+ H H22 1 0.21886010 0.86917437 0.51750268 1 0.15824 0 0.11109 0.120666 0 1.013314 0
57
+ H H23 1 0.28111686 0.13081394 0.01750395 1 0.158268 0 0.11106 0.120636 0 1.013514 0
58
+ H H24 1 0.80605561 0.63997490 0.38971267 1 0.101476 0 0.10847 0.118556 0 1.016529 0
59
+ H H25 1 0.69391458 0.36004996 0.88972984 1 0.101596 0 0.108461 0.118501 0 1.016703 0
60
+ H H26 1 0.19393786 0.13994151 0.61027269 1 0.101662 0 0.108523 0.118581 0 1.016749 0
61
+ H H27 1 0.30604474 0.86003897 0.11029968 1 0.101517 0 0.10844 0.118519 0 1.01659 0
62
+ H H28 1 0.19391061 0.36008625 0.61025785 1 0.102085 0 0.1085 0.118615 0 1.016807 0
63
+ H H29 1 0.30612287 0.63986850 0.11024117 1 0.102046 0 0.108543 0.1186 0 1.016833 0
64
+ H H30 1 0.80609281 0.86013992 0.38975631 1 0.102309 0 0.108435 0.118521 0 1.016681 0
65
+ H H31 1 0.69393165 0.13990522 0.88973774 1 0.102298 0 0.108438 0.118412 0 1.016945 0
66
+ Pb Pb32 1 0.24022336 0.24997569 0.18833660 1 1.488145 0 0.684148 1.22831 0 1.81138 0
67
+ Pb Pb33 1 0.25980693 0.75001971 0.68834241 1 1.488158 0 0.684179 1.228424 0 1.811142 0
68
+ Pb Pb34 1 0.75981579 0.74998645 0.81165869 1 1.488176 0 0.684198 1.228443 0 1.811064 0
69
+ Pb Pb35 1 0.74020678 0.25001727 0.31166428 1 1.488125 0 0.684175 1.228325 0 1.811353 0
70
+ C C36 1 0.22376117 0.40418861 0.33619926 1 1.593956 0 0.22007 0.605404 0 4.189077 0
71
+ C C37 1 0.27621503 0.59581797 0.83621123 1 1.59361 0 0.220227 0.605548 0 4.188664 0
72
+ C C38 1 0.77622932 0.90418231 0.66378943 1 1.593619 0 0.220167 0.605478 0 4.188621 0
73
+ C C39 1 0.72376423 0.09581490 0.16380455 1 1.593649 0 0.220035 0.605242 0 4.189203 0
74
+ C C40 1 0.77622201 0.59584057 0.66379059 1 1.593579 0 0.220185 0.605448 0 4.188588 0
75
+ C C41 1 0.72379359 0.40414260 0.16378060 1 1.593921 0 0.220023 0.605082 0 4.189083 0
76
+ C C42 1 0.22377761 0.09585779 0.33621627 1 1.594007 0 0.220049 0.605269 0 4.189012 0
77
+ C C43 1 0.27622573 0.90416126 0.83621206 1 1.593641 0 0.220198 0.605391 0 4.188603 0
78
+ C C44 1 0.33340062 0.48656457 0.37902620 1 -0.030118 0 -0.011884 -0.028977 0 3.935915 0
79
+ C C45 1 0.16656645 0.51344475 0.87903421 1 -0.029825 0 -0.01187 -0.029136 0 3.936149 0
80
+ C C46 1 0.66658767 0.98655780 0.62096809 1 -0.029696 0 -0.011881 -0.029025 0 3.936051 0
81
+ C C47 1 0.83339637 0.01343745 0.12097845 1 -0.029863 0 -0.011933 -0.029185 0 3.936003 0
82
+ C C48 1 0.66657069 0.51346773 0.62096513 1 -0.032955 0 -0.011952 -0.029051 0 3.935938 0
83
+ C C49 1 0.83344896 0.48651426 0.12095465 1 -0.033319 0 -0.011912 -0.028994 0 3.936062 0
84
+ C C50 1 0.33342095 0.01348620 0.37903861 1 -0.033468 0 -0.011902 -0.028988 0 3.93605 0
85
+ C C51 1 0.16658173 0.98653248 0.87903568 1 -0.033098 0 -0.011925 -0.028996 0 3.935949 0
86
+ C C52 1 0.21843938 0.52260254 0.43530002 1 0.003437 0 -0.079771 -0.084881 0 3.943098 0
87
+ C C53 1 0.28155449 0.47739615 0.93530062 1 0.002691 0 -0.07984 -0.08506 0 3.943344 0
88
+ C C54 1 0.78156766 0.02260270 0.56470020 1 0.00306 0 -0.079811 -0.085091 0 3.943291 0
89
+ C C55 1 0.71843197 0.97739460 0.06470462 1 0.00277 0 -0.07972 -0.084733 0 3.942772 0
90
+ C C56 1 0.78159129 0.47741963 0.56470320 1 0.003004 0 -0.079728 -0.084884 0 3.943262 0
91
+ C C57 1 0.71842361 0.52257300 0.06469418 1 0.002926 0 -0.079653 -0.08469 0 3.943244 0
92
+ C C58 1 0.21840534 0.97742493 0.43530055 1 0.00257 0 -0.079725 -0.084914 0 3.943342 0
93
+ C C59 1 0.28159022 0.02257611 0.93529812 1 0.002846 0 -0.079768 -0.084782 0 3.943426 0
94
+ C C60 1 0.54629861 0.52826087 0.36287472 1 -0.046749 0 -0.08054 -0.090807 0 3.948001 0
95
+ C C61 1 0.95364210 0.47175800 0.86288381 1 -0.047219 0 -0.080603 -0.090547 0 3.948107 0
96
+ C C62 1 0.45366951 0.02823761 0.63711904 1 -0.047222 0 -0.080606 -0.090664 0 3.948247 0
97
+ C C63 1 0.04627643 0.97174342 0.13713532 1 -0.046586 0 -0.080634 -0.09076 0 3.94811 0
98
+ C C64 1 0.45364048 0.47178547 0.63710819 1 -0.044286 0 -0.080611 -0.090531 0 3.948421 0
99
+ C C65 1 0.04640044 0.52817606 0.13708918 1 -0.042885 0 -0.08054 -0.090595 0 3.948434 0
100
+ C C66 1 0.54635947 0.97181965 0.36290203 1 -0.0426 0 -0.080627 -0.090643 0 3.948551 0
101
+ C C67 1 0.95366435 0.02820935 0.86288822 1 -0.044215 0 -0.080528 -0.090651 0 3.948402 0
102
+ C C68 1 0.31049938 0.60083810 0.47472948 1 -0.080372 0 -0.078239 -0.076804 0 3.958485 0
103
+ C C69 1 0.18950053 0.39915713 0.97473011 1 -0.079922 0 -0.078189 -0.076643 0 3.958697 0
104
+ C C70 1 0.68950879 0.10084204 0.52526942 1 -0.080281 0 -0.078145 -0.076618 0 3.958388 0
105
+ C C71 1 0.81048988 0.89915872 0.02527496 1 -0.080024 0 -0.0782 -0.076827 0 3.958534 0
106
+ C C72 1 0.68954995 0.39918251 0.52527127 1 -0.080998 0 -0.078181 -0.076796 0 3.958911 0
107
+ C C73 1 0.81044194 0.60082137 0.02527212 1 -0.08068 0 -0.078298 -0.077014 0 3.958988 0
108
+ C C74 1 0.31041842 0.89918013 0.47472934 1 -0.080791 0 -0.078158 -0.076691 0 3.958988 0
109
+ C C75 1 0.18955605 0.10081120 0.97473025 1 -0.080838 0 -0.078207 -0.076854 0 3.959169 0
110
+ C C76 1 0.64144877 0.60650659 0.40199838 1 0.023686 0 -0.083453 -0.096359 0 3.974079 0
111
+ C C77 1 0.85851833 0.39351271 0.90201097 1 0.024815 0 -0.083454 -0.096448 0 3.974361 0
112
+ C C78 1 0.35853913 0.10647925 0.59798960 1 0.02424 0 -0.083486 -0.096534 0 3.974509 0
113
+ C C79 1 0.14142282 0.89349510 0.09801295 1 0.024149 0 -0.083366 -0.096273 0 3.974165 0
114
+ C C80 1 0.35852084 0.39354365 0.59798205 1 0.024816 0 -0.083476 -0.096573 0 3.974921 0
115
+ C C81 1 0.14149877 0.60643383 0.09797391 1 0.025134 0 -0.083606 -0.096542 0 3.97477 0
116
+ C C82 1 0.64146101 0.89357099 0.40202404 1 0.024628 0 -0.083526 -0.096462 0 3.974856 0
117
+ C C83 1 0.85853831 0.10644832 0.90201654 1 0.024808 0 -0.083535 -0.096333 0 3.974913 0
118
+ C C84 1 0.52116706 0.64230904 0.45732110 1 -0.219477 0 -0.021855 -0.089356 0 3.990536 0
119
+ C C85 1 0.97881664 0.35770198 0.95732977 1 -0.220323 0 -0.021988 -0.089457 0 3.990748 0
120
+ C C86 1 0.47882813 0.14229807 0.54266870 1 -0.219832 0 -0.021959 -0.089349 0 3.990478 0
121
+ C C87 1 0.02115622 0.85769626 0.04268440 1 -0.220217 0 -0.021968 -0.089512 0 3.990697 0
122
+ C C88 1 0.47884834 0.35775134 0.54266924 1 -0.21849 0 -0.021998 -0.089444 0 3.990531 0
123
+ C C89 1 0.02115806 0.64224923 0.04266850 1 -0.218462 0 -0.021858 -0.08926 0 3.990034 0
124
+ C C90 1 0.52112622 0.85776074 0.45733155 1 -0.217864 0 -0.021846 -0.089323 0 3.990412 0
125
+ C C91 1 0.97884901 0.14224716 0.95733419 1 -0.21866 0 -0.021855 -0.089343 0 3.990714 0
126
+ C C92 1 0.78484673 0.74989667 0.18527348 1 2.140899 0 0.361633 0.721791 0 4.137339 0
127
+ C C93 1 0.71518635 0.25003174 0.68524905 1 2.13778 0 0.361406 0.721386 0 4.137036 0
128
+ C C94 1 0.21521277 0.24998437 0.81473917 1 2.137568 0 0.36137 0.72125 0 4.137042 0
129
+ C C95 1 0.28486637 0.75008087 0.31470858 1 2.142958 0 0.361964 0.72208 0 4.137486 0
130
+ S S96 1 0.62909882 0.75001209 0.50309197 1 2.451055 0 0.483838 0.987835 0 5.693902 0
131
+ S S97 1 0.87089083 0.24997717 0.00309302 1 2.451602 0 0.48389 0.988036 0 5.693991 0
132
+ S S98 1 0.37088775 0.25001008 0.49690779 1 2.451489 0 0.483821 0.98786 0 5.693962 0
133
+ S S99 1 0.12911270 0.75000367 0.99691219 1 2.45202 0 0.483947 0.988095 0 5.693762 0
134
+ O O100 1 0.34180759 0.36810775 0.28826968 1 -1.189663 0 -0.296415 -0.623402 0 2.309077 0
135
+ O O101 1 0.15815557 0.63190314 0.78827171 1 -1.18924 0 -0.296622 -0.623614 0 2.308581 0
136
+ O O102 1 0.65816541 0.86810234 0.71172908 1 -1.18913 0 -0.296593 -0.6236 0 2.308606 0
137
+ O O103 1 0.84181403 0.13189211 0.21173747 1 -1.189464 0 -0.296458 -0.623341 0 2.309301 0
138
+ O O104 1 0.65815693 0.63191441 0.71172908 1 -1.189402 0 -0.296535 -0.623475 0 2.308784 0
139
+ O O105 1 0.84184117 0.36807380 0.21172309 1 -1.189646 0 -0.296414 -0.623199 0 2.308896 0
140
+ O O106 1 0.34182285 0.13192450 0.28827316 1 -1.189626 0 -0.296398 -0.623244 0 2.308991 0
141
+ O O107 1 0.15816575 0.86808951 0.78827220 1 -1.189431 0 -0.296549 -0.623513 0 2.308871 0
142
+ O O108 1 0.02248280 0.37853096 0.35109235 1 -1.176009 0 -0.295177 -0.562517 0 2.246904 0
143
+ O O109 1 0.47749885 0.62146925 0.85109890 1 -1.175907 0 -0.295105 -0.562457 0 2.246913 0
144
+ O O110 1 0.97750562 0.87852452 0.64890042 1 -1.176093 0 -0.295114 -0.562439 0 2.246826 0
145
+ O O111 1 0.52248757 0.12147282 0.14891082 1 -1.175933 0 -0.295088 -0.562386 0 2.246953 0
146
+ O O112 1 0.97752073 0.62148965 0.64890889 1 -1.176275 0 -0.295152 -0.562526 0 2.246793 0
147
+ O O113 1 0.52247585 0.37849912 0.14890334 1 -1.176298 0 -0.29515 -0.562446 0 2.246861 0
148
+ O O114 1 0.02247926 0.12150622 0.35109686 1 -1.176451 0 -0.295168 -0.562549 0 2.246952 0
149
+ O O115 1 0.47751766 0.87851036 0.85109786 1 -1.176291 0 -0.295198 -0.562478 0 2.246608 0
150
+ O O116 1 0.51924079 0.75001138 0.56780230 1 -1.32261 0 -0.303176 -0.564353 0 2.285117 0
151
+ O O117 1 0.98072499 0.24997731 0.06780816 1 -1.322602 0 -0.303114 -0.564408 0 2.285146 0
152
+ O O118 1 0.48071695 0.25001546 0.43219250 1 -1.322757 0 -0.303138 -0.56433 0 2.285205 0
153
+ O O119 1 0.01925819 0.75000509 0.93219953 1 -1.322618 0 -0.303169 -0.56442 0 2.285122 0
154
+ O O120 1 0.87418565 0.75002883 0.49859610 1 -1.281765 0 -0.298515 -0.499431 0 2.195393 0
155
+ O O121 1 0.62579735 0.24996701 0.99858924 1 -1.282225 0 -0.298573 -0.499506 0 2.19527 0
156
+ O O122 1 0.12579413 0.25003232 0.50141010 1 -1.281946 0 -0.298478 -0.499406 0 2.195265 0
157
+ O O123 1 0.37419431 0.74998420 0.00140854 1 -1.281995 0 -0.298535 -0.499459 0 2.195367 0
158
+ O O124 1 0.92669661 0.74982554 0.22619350 1 -1.090394 0 -0.180617 -0.368458 0 2.23384 0
159
+ O O125 1 0.57333746 0.25004170 0.72616615 1 -1.089345 0 -0.18059 -0.368243 0 2.233301 0
160
+ O O126 1 0.07338324 0.24999937 0.77381864 1 -1.089593 0 -0.18041 -0.368003 0 2.233492 0
161
+ O O127 1 0.42671356 0.75015746 0.27379445 1 -1.091291 0 -0.180651 -0.368461 0 2.234281 0
162
+ O O128 1 0.64272719 0.74996703 0.14453980 1 -1.079264 0 -0.161676 -0.339781 0 2.264215 0
163
+ O O129 1 0.85731847 0.25002178 0.64452079 1 -1.077156 0 -0.161449 -0.339634 0 2.264485 0
164
+ O O130 1 0.35733740 0.24997249 0.85547334 1 -1.07673 0 -0.161593 -0.339683 0 2.264062 0
165
+ O O131 1 0.14272068 0.74999727 0.35543635 1 -1.080413 0 -0.161949 -0.340086 0 2.263943 0
qmof_database/relaxed_structures/qmof-a3a73b2.cif ADDED
@@ -0,0 +1,182 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NdH28C24N3O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.84583200
5
+ _cell_length_b 10.86819385
6
+ _cell_length_c 13.00640000
7
+ _cell_angle_alpha 101.34401919
8
+ _cell_angle_beta 92.94439149
9
+ _cell_angle_gamma 105.01725388
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NdH28C24N3O11
12
+ _chemical_formula_sum 'Nd2 H56 C48 N6 O22'
13
+ _cell_volume 1310.25704583
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
+ Nd Nd0 1 0.76115812 0.98310666 0.50251247 1 0 2.35113 0 1.641337 0 0 2.247979 0 2.018874 0 0 2.288347 0 1.971032 0 2.277499 0 1.494721 2.171283 0 2.140318 0
50
+ Nd Nd1 1 0.23884597 0.01688985 0.49748066 1 0 2.351132 0 1.641078 0 0 2.247978 0 2.018586 0 0 2.288341 0 1.970741 0 2.277564 0 1.49479 2.171252 0 2.14008 0
51
+ H H2 1 0.86569138 0.27287104 0.28888060 1 0 0.095755 0 0.959421 0 0 0.107153 0 1.021712 0 0 0.109231 0 1.020617 0 0.125351 0 0.108483 0.105377 0 1.023032 0
52
+ H H3 1 0.13430893 0.72713327 0.71112366 1 0 0.095731 0 0.959462 0 0 0.107098 0 1.021778 0 0 0.109171 0 1.020688 0 0.125252 0 0.108449 0.105325 0 1.023096 0
53
+ H H4 1 0.89526738 0.47880639 0.21920875 1 0 0.102508 0 0.952634 0 0 0.114017 0 1.009526 0 0 0.116742 0 1.010065 0 0.070196 0 0.102617 0.112055 0 1.009332 0
54
+ H H5 1 0.10472102 0.52120573 0.78080786 1 0 0.102502 0 0.952666 0 0 0.114083 0 1.009459 0 0 0.116809 0 1.009995 0 0.069871 0 0.102639 0.11212 0 1.009265 0
55
+ H H6 1 0.10339936 0.67068834 0.30087496 1 0 0.079712 0 0.969447 0 0 0.087416 0 1.035916 0 0 0.089558 0 1.034289 0 0.1139 0 0.116806 0.085735 0 1.037243 0
56
+ H H7 1 0.89659427 0.32932086 0.69913368 1 0 0.079692 0 0.969448 0 0 0.087425 0 1.035896 0 0 0.089571 0 1.034261 0 0.113998 0 0.116815 0.085742 0 1.037225 0
57
+ H H8 1 0.27587474 0.28728559 0.15938408 1 0 0.050035 0 0.910298 0 0 0.068681 0 0.967437 0 0 0.068264 0 0.967445 0 0.081946 0 0.101776 0.06886 0 0.967293 0
58
+ H H9 1 0.72413037 0.71271775 0.84061713 1 0 0.050003 0 0.910311 0 0 0.068683 0 0.967433 0 0 0.068269 0 0.967437 0 0.081967 0 0.101764 0.068862 0 0.96729 0
59
+ H H10 1 0.26083951 0.16194697 0.04584236 1 0 0.05058 0 0.952806 0 0 0.058904 0 1.025971 0 0 0.059387 0 1.025321 0 0.076553 0 0.09771 0.058507 0 1.026463 0
60
+ H H11 1 0.73916835 0.83805540 0.95415956 1 0 0.050601 0 0.952677 0 0 0.058924 0 1.025862 0 0 0.059408 0 1.025212 0 0.076357 0 0.097721 0.058525 0 1.026353 0
61
+ H H12 1 0.65158741 0.19044420 0.97564003 1 0 0.061771 0 0.943322 0 0 0.073413 0 1.005551 0 0 0.075313 0 1.003835 0 0.051657 0 0.108529 0.072205 0 1.006561 0
62
+ H H13 1 0.34841624 0.80956793 0.02436487 1 0 0.061893 0 0.943306 0 0 0.073503 0 1.005561 0 0 0.075405 0 1.003843 0 0.051708 0 0.108583 0.072298 0 1.006574 0
63
+ H H14 1 0.73040484 0.01111349 0.23299982 1 0 0.121677 0 0.946374 0 0 0.127862 0 1.010617 0 0 0.131843 0 1.006849 0 0.147476 0 0.117378 0.125428 0 1.012472 0
64
+ H H15 1 0.26959896 0.98888887 0.76699964 1 0 0.12166 0 0.946384 0 0 0.127831 0 1.010636 0 0 0.131807 0 1.006873 0 0.147427 0 0.117379 0.125388 0 1.012509 0
65
+ H H16 1 0.14761507 0.82353348 0.17908718 1 0 0.114142 0 0.927612 0 0 0.125623 0 0.983795 0 0 0.129289 0 0.980296 0 0.137012 0 0.117917 0.123008 0 0.985823 0
66
+ H H17 1 0.85237681 0.17646302 0.82091393 1 0 0.114088 0 0.927591 0 0 0.125643 0 0.983705 0 0 0.129312 0 0.980203 0 0.137139 0 0.117928 0.123031 0 0.985734 0
67
+ H H18 1 0.12198986 0.67582440 0.99718153 1 0 0.096108 0 0.971372 0 0 0.104348 0 1.036689 0 0 0.107628 0 1.036092 0 0.064258 0 0.100808 0.101901 0 1.037584 0
68
+ H H19 1 0.87800928 0.32416235 0.00282287 1 0 0.096168 0 0.971457 0 0 0.104367 0 1.0368 0 0 0.107643 0 1.03621 0 0.064353 0 0.100817 0.101923 0 1.037693 0
69
+ H H20 1 0.87828557 0.54846824 0.91570143 1 0 0.059783 0 0.953358 0 0 0.065961 0 1.022411 0 0 0.068297 0 1.02077 0 0.08372 0 0.105225 0.064214 0 1.023717 0
70
+ H H21 1 0.12171357 0.45152534 0.08429948 1 0 0.059806 0 0.953374 0 0 0.065982 0 1.022413 0 0 0.06832 0 1.020774 0 0.083858 0 0.105239 0.064234 0 1.023719 0
71
+ H H22 1 0.52867989 0.52801770 0.09882505 1 0 0.050578 0 0.93393 0 0 0.062539 0 1.003876 0 0 0.063007 0 1.002583 0 0.085761 0 0.10057 0.06217 0 1.004734 0
72
+ H H23 1 0.47130908 0.47197588 0.90116778 1 0 0.050497 0 0.933958 0 0 0.062487 0 1.003881 0 0 0.062957 0 1.002588 0 0.085916 0 0.10055 0.06212 0 1.004742 0
73
+ H H24 1 0.54067832 0.66674308 0.04258204 1 0 0.056732 0 0.947104 0 0 0.063757 0 1.024835 0 0 0.064801 0 1.022752 0 0.080151 0 0.100573 0.06291 0 1.026417 0
74
+ H H25 1 0.45931545 0.33325636 0.95742040 1 0 0.056743 0 0.947 0 0 0.063735 0 1.024768 0 0 0.06478 0 1.022685 0 0.080316 0 0.100578 0.06289 0 1.026354 0
75
+ H H26 1 0.41372080 0.62696740 0.25052892 1 0 0.110766 0 0.955748 0 0 0.131124 0 1.015923 0 0 0.132819 0 1.015955 0 0.046181 0 0.09057 0.129618 0 1.016388 0
76
+ H H27 1 0.58627471 0.37302423 0.74947230 1 0 0.110746 0 0.955927 0 0 0.131142 0 1.016043 0 0 0.132842 0 1.016071 0 0.046291 0 0.090553 0.129636 0 1.016507 0
77
+ H H28 1 0.31986175 0.61887776 0.12798826 1 0 0.10002 0 0.966858 0 0 0.121356 0 1.032817 0 0 0.121282 0 1.034223 0 0.050425 0 0.08942 0.121253 0 1.031533 0
78
+ H H29 1 0.68013129 0.38111582 0.87201472 1 0 0.100047 0 0.96692 0 0 0.121427 0 1.032817 0 0 0.121348 0 1.034225 0 0.050478 0 0.089456 0.121315 0 1.031548 0
79
+ H H30 1 0.43477770 0.77038960 0.19994789 1 0 0.114654 0 0.948227 0 0 0.134863 0 1.008174 0 0 0.135901 0 1.00903 0 0.008199 0 0.093067 0.133946 0 1.007701 0
80
+ H H31 1 0.56521505 0.22960300 0.80005492 1 0 0.114671 0 0.948157 0 0 0.13484 0 1.008176 0 0 0.135879 0 1.009031 0 0.008083 0 0.093053 0.133924 0 1.007702 0
81
+ H H32 1 0.30248394 0.66334148 0.58916847 1 0 0.056626 0 0.935612 0 0 0.070685 0 1.001869 0 0 0.070304 0 1.00206 0 0.077019 0 0.107176 0.070691 0 1.002109 0
82
+ H H33 1 0.69751637 0.33666283 0.41083425 1 0 0.056607 0 0.935499 0 0 0.070647 0 1.001777 0 0 0.070267 0 1.001967 0 0.077075 0 0.107168 0.070665 0 1.002 0
83
+ H H34 1 0.42906116 0.62269028 0.50613961 1 0 0.062903 0 0.943751 0 0 0.078373 0 1.005376 0 0 0.078699 0 1.004768 0 0.080716 0 0.106648 0.077861 0 1.006294 0
84
+ H H35 1 0.57094017 0.37731404 0.49386315 1 0 0.062865 0 0.943807 0 0 0.078312 0 1.005441 0 0 0.078637 0 1.004831 0 0.080704 0 0.106619 0.0778 0 1.00636 0
85
+ H H36 1 0.05047968 0.02020945 0.10334398 1 0 0.097345 0 0.960111 0 0 0.119125 0 1.021816 0 0 0.119561 0 1.023195 0 -0.00753 0 0.084955 0.11875 0 1.021066 0
86
+ H H37 1 0.94952513 0.97979291 0.89665321 1 0 0.097354 0 0.96018 0 0 0.119155 0 1.021863 0 0 0.119591 0 1.02324 0 -0.007527 0 0.084964 0.118781 0 1.021112 0
87
+ H H38 1 0.02282015 0.17752010 0.11255598 1 0 0.091471 0 0.991946 0 0 0.11109 0 1.060572 0 0 0.110625 0 1.063391 0 0.018207 0 0.084 0.11079 0 1.059813 0
88
+ H H39 1 0.97718466 0.82248226 0.88744045 1 0 0.091484 0 0.99195 0 0 0.111089 0 1.060593 0 0 0.110624 0 1.063411 0 0.018225 0 0.083982 0.110787 0 1.059836 0
89
+ H H40 1 0.07544328 0.12964698 0.22827842 1 0 0.122451 0 0.943555 0 0 0.143861 0 0.998847 0 0 0.144938 0 0.999821 0 0.037635 0 0.09784 0.143117 0 0.998239 0
90
+ H H41 1 0.92455718 0.87035441 0.77171844 1 0 0.122492 0 0.943499 0 0 0.143914 0 0.998775 0 0 0.144977 0 0.999768 0 0.037564 0 0.09786 0.143171 0 0.998166 0
91
+ H H42 1 0.37967346 0.54669668 0.72068980 1 0 0.102854 0 0.944368 0 0 0.124861 0 1.003357 0 0 0.125965 0 1.003835 0 0.028245 0 0.087325 0.124022 0 1.002983 0
92
+ H H43 1 0.62031799 0.45330178 0.27930931 1 0 0.102824 0 0.944326 0 0 0.12486 0 1.003301 0 0 0.125962 0 1.003781 0 0.02812 0 0.087324 0.12402 0 1.002928 0
93
+ H H44 1 0.52646421 0.66590854 0.69158308 1 0 0.120534 0 0.963248 0 0 0.139861 0 1.025056 0 0 0.141014 0 1.025654 0 0.079167 0 0.096977 0.138968 0 1.02472 0
94
+ H H45 1 0.47353101 0.33408895 0.30842216 1 0 0.12056 0 0.963165 0 0 0.139887 0 1.024976 0 0 0.141029 0 1.025586 0 0.079125 0 0.096991 0.138991 0 1.024646 0
95
+ H H46 1 0.50102001 0.49783578 0.63552615 1 0 0.105953 0 0.97316 0 0 0.12513 0 1.037614 0 0 0.126828 0 1.037176 0 0.030572 0 0.088649 0.123682 0 1.038286 0
96
+ H H47 1 0.49897289 0.50216073 0.36447577 1 0 0.105974 0 0.973333 0 0 0.125158 0 1.037769 0 0 0.126857 0 1.037329 0 0.030743 0 0.088689 0.123713 0 1.038437 0
97
+ H H48 1 0.80306730 0.07968898 0.06407740 1 0 0.098897 0 0.971574 0 0 0.112575 0 1.028626 0 0 0.115415 0 1.028998 0 0.087376 0 0.102035 0.110135 0 1.029303 0
98
+ H H49 1 0.19693911 0.92032217 0.93592592 1 0 0.098881 0 0.971562 0 0 0.112563 0 1.028607 0 0 0.115403 0 1.028979 0 0.087555 0 0.102055 0.110125 0 1.029281 0
99
+ H H50 1 0.71184610 0.26689947 0.56947148 1 0 0.409572 0 0.908157 0 0 0.371111 0 0.98633 0 0 0.382026 0 0.970556 0 0.627695 0 0.292989 0.363196 0 0.99771 0
100
+ H H51 1 0.28815276 0.73309997 0.43052730 1 0 0.409511 0 0.908234 0 0 0.371027 0 0.986449 0 0 0.381942 0 0.970677 0 0.627677 0 0.292978 0.363113 0 0.997828 0
101
+ H H52 1 0.57319734 0.15567769 0.58475414 1 0 0.435102 0 0.860675 0 0 0.405199 0 0.924665 0 0 0.415214 0 0.909766 0 0.654587 0 0.308967 0.398246 0 0.934726 0
102
+ H H53 1 0.42680007 0.84431686 0.41523918 1 0 0.435046 0 0.86067 0 0 0.405133 0 0.924723 0 0 0.415147 0 0.909826 0 0.654602 0 0.308982 0.398179 0 0.934787 0
103
+ H H54 1 0.67910625 0.69959551 0.44841920 1 0 0.432525 0 0.848951 0 0 0.399971 0 0.925615 0 0 0.410461 0 0.910049 0 0.631935 0 0.308613 0.392512 0 0.936533 0
104
+ H H55 1 0.32089420 0.30039221 0.55158310 1 0 0.432457 0 0.848879 0 0 0.3999 0 0.925697 0 0 0.410389 0 0.910134 0 0.632115 0 0.308597 0.392443 0 0.936611 0
105
+ H H56 1 0.65008152 0.74147461 0.34299946 1 0 0.431944 0 0.849804 0 0 0.39942 0 0.927782 0 0 0.409353 0 0.913099 0 0.653481 0 0.310117 0.392422 0 0.937998 0
106
+ H H57 1 0.34992009 0.25852385 0.65700850 1 0 0.431905 0 0.849808 0 0 0.39938 0 0.927826 0 0 0.409317 0 0.913136 0 0.65349 0 0.310063 0.392381 0 0.938044 0
107
+ C C58 1 0.02961123 0.22650594 0.43579645 1 0 0.745871 0 3.870707 0 0 0.694397 0 4.173578 0 0 0.731234 0 4.159466 0 1.629034 0 0.234401 0.669127 0 4.179601 0
108
+ C C59 1 0.97043238 0.77349349 0.56419331 1 0 0.74599 0 3.870582 0 0 0.694516 0 4.173521 0 0 0.731367 0 4.159404 0 1.629412 0 0.234453 0.669246 0 4.179544 0
109
+ C C60 1 0.05216975 0.35170987 0.39814621 1 0 -0.204038 0 3.676155 0 0 -0.184209 0 3.917775 0 0 -0.198759 0 3.937178 0 0.023518 0 -0.015312 -0.17571 0 3.906314 0
110
+ C C61 1 0.94783738 0.64829347 0.60185047 1 0 -0.20383 0 3.676065 0 0 -0.18416 0 3.917836 0 0 -0.19872 0 3.937245 0 0.023714 0 -0.015278 -0.175659 0 3.906374 0
111
+ C C62 1 0.95461922 0.35853843 0.31934115 1 0 0.001372 0 3.73592 0 0 -0.027357 0 3.985453 0 0 -0.019776 0 4.002189 0 -0.098124 0 -0.066939 -0.032128 0 3.974712 0
112
+ C C63 1 0.04538342 0.64146686 0.68066336 1 0 0.001448 0 3.735754 0 0 -0.027223 0 3.985338 0 0 -0.019646 0 4.002084 0 -0.098419 0 -0.066867 -0.031996 0 3.974594 0
113
+ C C64 1 0.16543928 0.46525273 0.43810839 1 0 0.436117 0 3.775743 0 0 0.393527 0 4.053552 0 0 0.414972 0 4.063025 0 1.091204 0 0.224125 0.379019 0 4.047346 0
114
+ C C65 1 0.83456437 0.53475256 0.56189154 1 0 0.435869 0 3.776046 0 0 0.393422 0 4.053714 0 0 0.414865 0 4.063195 0 1.091096 0 0.22406 0.378912 0 4.047507 0
115
+ C C66 1 0.97062277 0.47200614 0.28072335 1 0 -0.161452 0 3.783705 0 0 -0.176214 0 4.044618 0 0 -0.18511 0 4.065726 0 -0.05159 0 -0.103254 -0.170471 0 4.030246 0
116
+ C C67 1 0.02937028 0.52800111 0.71928649 1 0 -0.161648 0 3.783764 0 0 -0.176471 0 4.044703 0 0 -0.185368 0 4.065809 0 -0.051732 0 -0.103343 -0.170725 0 4.030331 0
117
+ C C68 1 0.08517282 0.57762920 0.32492336 1 0 0.145055 0 3.727142 0 0 0.114275 0 3.981422 0 0 0.123148 0 3.998227 0 0.531152 0 0.044484 0.108511 0 3.970146 0
118
+ C C69 1 0.91482357 0.42237902 0.67508369 1 0 0.145089 0 3.727079 0 0 0.114279 0 3.981398 0 0 0.123156 0 3.998187 0 0.522861 0 0.044437 0.108513 0 3.970123 0
119
+ C C70 1 0.45636813 0.12378668 0.16352599 1 0 0.424352 0 3.818966 0 0 0.386661 0 4.096954 0 0 0.408307 0 4.106512 0 1.109284 0 0.220574 0.371508 0 4.090731 0
120
+ C C71 1 0.54363349 0.87621861 0.83647694 1 0 0.424356 0 3.81898 0 0 0.386635 0 4.096991 0 0 0.408277 0 4.10655 0 1.109078 0 0.220478 0.371482 0 4.090769 0
121
+ C C72 1 0.24098119 0.18085532 0.12887751 1 0 0.151337 0 3.614896 0 0 0.091868 0 3.89351 0 0 0.101687 0 3.897819 0 0.368874 0 -0.067503 0.084911 0 3.890891 0
122
+ C C73 1 0.75902260 0.81914704 0.87112272 1 0 0.151407 0 3.614753 0 0 0.091883 0 3.893389 0 0 0.1017 0 3.897697 0 0.369067 0 -0.067534 0.084931 0 3.890765 0
123
+ C C74 1 0.62216447 0.15398324 0.04624100 1 0 0.147891 0 3.773539 0 0 0.12022 0 4.036042 0 0 0.129723 0 4.052176 0 0.496121 0 0.041405 0.113927 0 4.024878 0
124
+ C C75 1 0.37784005 0.84602498 0.95376253 1 0 0.147738 0 3.773496 0 0 0.120085 0 4.036002 0 0 0.129586 0 4.052135 0 0.496551 0 0.041342 0.113786 0 4.024846 0
125
+ C C76 1 0.54106527 0.07307320 0.22708791 1 0 -0.230165 0 3.685551 0 0 -0.210854 0 3.927833 0 0 -0.226807 0 3.948607 0 -0.047926 0 -0.023166 -0.200728 0 3.914901 0
126
+ C C77 1 0.45893867 0.92692623 0.77291338 1 0 -0.230133 0 3.685396 0 0 -0.210829 0 3.927727 0 0 -0.226786 0 3.9485 0 -0.047921 0 -0.023135 -0.200704 0 3.914795 0
127
+ C C78 1 0.66632035 0.05541031 0.18864287 1 0 0.006058 0 3.699235 0 0 -0.022022 0 3.951609 0 0 -0.01361 0 3.966062 0 0.004204 0 -0.064591 -0.027069 0 3.941181 0
128
+ C C79 1 0.33368097 0.94459401 0.81135913 1 0 0.005986 0 3.699023 0 0 -0.022066 0 3.951408 0 0 -0.013656 0 3.965862 0 0.004274 0 -0.064626 -0.027117 0 3.940986 0
129
+ C C80 1 0.50527135 0.04092158 0.33134233 1 0 0.736053 0 3.857368 0 0 0.685976 0 4.152533 0 0 0.722355 0 4.140609 0 1.611112 0 0.238873 0.660969 0 4.157124 0
130
+ C C81 1 0.49472431 0.95908079 0.66865913 1 0 0.736033 0 3.857085 0 0 0.685918 0 4.152329 0 0 0.722308 0 4.140377 0 1.611075 0 0.238818 0.660913 0 4.15692 0
131
+ C C82 1 0.94793642 0.86356684 0.29822107 1 0 0.738511 0 3.875496 0 0 0.688784 0 4.175891 0 0 0.724858 0 4.163563 0 1.619431 0 0.232493 0.66413 0 4.180782 0
132
+ C C83 1 0.05206244 0.13643943 0.70177269 1 0 0.738589 0 3.875536 0 0 0.68884 0 4.176031 0 0 0.72491 0 4.163695 0 1.619624 0 0.232567 0.664162 0 4.180956 0
133
+ C C84 1 0.92557014 0.77459840 0.19053058 1 0 -0.217417 0 3.670497 0 0 -0.197902 0 3.90973 0 0 -0.212836 0 3.929874 0 0.010662 0 -0.020117 -0.189088 0 3.897679 0
134
+ C C85 1 0.07442334 0.22540006 0.80946707 1 0 -0.217311 0 3.670334 0 0 -0.197827 0 3.909645 0 0 -0.212759 0 3.929795 0 0.011073 0 -0.02001 -0.189003 0 3.897597 0
135
+ C C86 1 0.79196156 0.69750576 0.13642195 1 0 0.428665 0 3.776771 0 0 0.392521 0 4.049865 0 0 0.414261 0 4.058416 0 1.09892 0 0.219705 0.377837 0 4.04422 0
136
+ C C87 1 0.20803395 0.30248587 0.86357542 1 0 0.42869 0 3.776699 0 0 0.392561 0 4.049793 0 0 0.414293 0 4.058352 0 1.098862 0 0.21973 0.377876 0 4.044146 0
137
+ C C88 1 0.04455108 0.76501245 0.13859414 1 0 -0.008798 0 3.744956 0 0 -0.036489 0 3.99612 0 0 -0.029266 0 4.012424 0 -0.09383 0 -0.068722 -0.040692 0 3.984771 0
138
+ C C89 1 0.95544530 0.23498210 0.86140683 1 0 -0.008593 0 3.745176 0 0 -0.036385 0 3.996399 0 0 -0.029158 0 4.012701 0 -0.093713 0 -0.06872 -0.040595 0 3.985055 0
139
+ C C90 1 0.03069902 0.68408192 0.03899652 1 0 -0.176885 0 3.811775 0 0 -0.192299 0 4.072158 0 0 -0.201903 0 4.094186 0 -0.015318 0 -0.107685 -0.186152 0 4.057279 0
140
+ C C91 1 0.96929634 0.31590581 0.96100481 1 0 -0.177047 0 3.812044 0 0 -0.192425 0 4.072471 0 0 -0.202029 0 4.094499 0 -0.015908 0 -0.107744 -0.18628 0 4.057594 0
141
+ C C92 1 0.89488642 0.61295987 0.99390785 1 0 0.142837 0 3.788806 0 0 0.11849 0 4.048921 0 0 0.127716 0 4.064709 0 0.456443 0 0.044149 0.112741 0 4.037734 0
142
+ C C93 1 0.10510982 0.38703078 0.00609247 1 0 0.142818 0 3.788909 0 0 0.118494 0 4.048962 0 0 0.127718 0 4.064752 0 0.456348 0 0.044199 0.112745 0 4.037777 0
143
+ C C94 1 0.53807353 0.63306684 0.11696931 1 0 0.147955 0 3.591125 0 0 0.085708 0 3.871052 0 0 0.095552 0 3.875313 0 0.347368 0 -0.067672 0.078743 0 3.868388 0
144
+ C C95 1 0.46191472 0.36692772 0.88302903 1 0 0.148159 0 3.591097 0 0 0.085925 0 3.871024 0 0 0.095762 0 3.875293 0 0.347195 0 -0.067664 0.078946 0 3.868373 0
145
+ C C96 1 0.42050389 0.66470017 0.17813644 1 0 -0.320054 0 3.688343 0 0 -0.396317 0 3.932044 0 0 -0.399112 0 3.941771 0 -0.04859 0 -0.249773 -0.393935 0 3.925255 0
146
+ C C97 1 0.57949220 0.33529341 0.82186436 1 0 -0.320159 0 3.6884 0 0 -0.396452 0 3.932088 0 0 -0.399244 0 3.941816 0 -0.048637 0 -0.249773 -0.394062 0 3.925302 0
147
+ C C98 1 0.36126593 0.59086856 0.56575143 1 0 0.143549 0 3.587416 0 0 0.084295 0 3.860996 0 0 0.093663 0 3.866638 0 0.34836 0 -0.06901 0.077909 0 3.857424 0
148
+ C C99 1 0.63873205 0.40913478 0.43425181 1 0 0.143648 0 3.587331 0 0 0.084434 0 3.86084 0 0 0.09381 0 3.866467 0 0.34782 0 -0.068916 0.078042 0 3.857269 0
149
+ C C100 1 0.08835696 0.12327034 0.14435122 1 0 -0.323873 0 3.70475 0 0 -0.401492 0 3.949924 0 0 -0.404237 0 3.960254 0 -0.007596 0 -0.253019 -0.399639 0 3.944009 0
150
+ C C101 1 0.91164756 0.87673105 0.85564734 1 0 -0.323991 0 3.704744 0 0 -0.40164 0 3.949944 0 0 -0.404375 0 3.960281 0 -0.007607 0 -0.253037 -0.399784 0 3.944028 0
151
+ C C102 1 0.44637405 0.57326423 0.65892935 1 0 -0.323468 0 3.694799 0 0 -0.399575 0 3.938245 0 0 -0.402965 0 3.947848 0 -0.061944 0 -0.249348 -0.397042 0 3.93182 0
152
+ C C103 1 0.55361972 0.42673521 0.34107385 1 0 -0.32351 0 3.694822 0 0 -0.399665 0 3.93826 0 0 -0.403045 0 3.947865 0 -0.061927 0 -0.249411 -0.397129 0 3.931829 0
153
+ C C104 1 0.70717747 0.09426067 0.09612968 1 0 -0.168711 0 3.78305 0 0 -0.186039 0 4.043535 0 0 -0.195732 0 4.064899 0 -0.082034 0 -0.10748 -0.179741 0 4.029731 0
154
+ C C105 1 0.29282575 0.90574657 0.90387210 1 0 -0.168542 0 3.782857 0 0 -0.185867 0 4.04332 0 0 -0.195556 0 4.064682 0 -0.082381 0 -0.107436 -0.179571 0 4.029516 0
155
+ N N106 1 0.18004112 0.57425494 0.40184365 1 0 -0.421402 0 3.174165 0 0 -0.364104 0 3.42961 0 0 -0.381901 0 3.443054 0 -1.279681 0 -0.32062 -0.352067 0 3.420768 0
156
+ N N107 1 0.81995773 0.42575133 0.59816010 1 0 -0.421271 0 3.174183 0 0 -0.364033 0 3.429597 0 0 -0.381827 0 3.443034 0 -1.270895 0 -0.320575 -0.351998 0 3.42076 0
157
+ N N108 1 0.49920065 0.16867304 0.07875535 1 0 -0.427303 0 3.107502 0 0 -0.388577 0 3.379809 0 0 -0.405187 0 3.392931 0 -1.235954 0 -0.3344 -0.376578 0 3.370069 0
158
+ N N109 1 0.50080024 0.83133323 0.92124848 1 0 -0.427313 0 3.107507 0 0 -0.388586 0 3.379816 0 0 -0.405194 0 3.392939 0 -1.236122 0 -0.33438 -0.376588 0 3.370078 0
159
+ N N110 1 0.77830426 0.61853614 0.04129756 1 0 -0.426491 0 3.093241 0 0 -0.388695 0 3.365165 0 0 -0.404355 0 3.377002 0 -1.241043 0 -0.334508 -0.377744 0 3.356532 0
160
+ N N111 1 0.22169024 0.38145549 0.95869977 1 0 -0.426556 0 3.093192 0 0 -0.388751 0 3.36505 0 0 -0.404411 0 3.376892 0 -1.240894 0 -0.334578 -0.377802 0 3.356418 0
161
+ O O112 1 0.07321811 0.90078523 0.34442503 1 0 -0.750137 0 2.030839 0 0 -0.711445 0 2.296867 0 0 -0.734463 0 2.281563 0 -1.208453 0 -0.397817 -0.687733 0 2.307222 0
162
+ O O113 1 0.92676433 0.09924447 0.65556271 1 0 -0.750289 0 2.030627 0 0 -0.711489 0 2.296434 0 0 -0.734539 0 2.28121 0 -1.208439 0 -0.397846 -0.68777 0 2.3068 0
163
+ O O114 1 0.41072976 0.08251860 0.37779796 1 0 -0.708812 0 1.999703 0 0 -0.668077 0 2.255273 0 0 -0.690139 0 2.240573 0 -1.190162 0 -0.387605 -0.645974 0 2.26669 0
164
+ O O115 1 0.58927578 0.91747596 0.62219798 1 0 -0.70901 0 1.999139 0 0 -0.668261 0 2.25472 0 0 -0.690347 0 2.24005 0 -1.190023 0 -0.387692 -0.646147 0 2.266104 0
165
+ O O116 1 0.61984793 0.74355266 0.41413073 1 0 -0.865356 0 1.866753 0 0 -0.819999 0 2.070461 0 0 -0.837975 0 2.039379 0 -1.259407 0 -0.611071 -0.802708 0 2.094581 0
166
+ O O117 1 0.38015543 0.25644482 0.58587714 1 0 -0.865236 0 1.866631 0 0 -0.819898 0 2.070494 0 0 -0.83787 0 2.039407 0 -1.259567 0 -0.610966 -0.802605 0 2.094624 0
167
+ O O118 1 0.90213840 0.16699030 0.44133667 1 0 -0.724735 0 2.016848 0 0 -0.682532 0 2.27908 0 0 -0.707556 0 2.266941 0 -1.196411 0 -0.391137 -0.658376 0 2.287728 0
168
+ O O119 1 0.09789241 0.83298669 0.55865814 1 0 -0.724738 0 2.017237 0 0 -0.682516 0 2.279494 0 0 -0.707489 0 2.267224 0 -1.196838 0 -0.391118 -0.658355 0 2.28814 0
169
+ O O120 1 0.67227845 0.17244651 0.57031801 1 0 -0.928569 0 1.929673 0 0 -0.886957 0 2.137172 0 0 -0.903949 0 2.104142 0 -1.291338 0 -0.653319 -0.868977 0 2.162962 0
170
+ O O121 1 0.32771953 0.82755000 0.42966719 1 0 -0.928447 0 1.929584 0 0 -0.886808 0 2.137259 0 0 -0.903804 0 2.104226 0 -1.291333 0 -0.65336 -0.868829 0 2.163053 0
171
+ O O122 1 0.13718488 0.18798842 0.45612442 1 0 -0.756585 0 2.045565 0 0 -0.712826 0 2.303772 0 0 -0.735425 0 2.286732 0 -1.210365 0 -0.383736 -0.689911 0 2.3152 0
172
+ O O123 1 0.86285582 0.81202859 0.54385351 1 0 -0.756755 0 2.045041 0 0 -0.713008 0 2.303307 0 0 -0.73559 0 2.286191 0 -1.210082 0 -0.383741 -0.690102 0 2.314752 0
173
+ O O124 1 0.57562130 0.97244606 0.36844580 1 0 -0.763876 0 2.063958 0 0 -0.709205 0 2.319449 0 0 -0.733916 0 2.305043 0 -1.214904 0 -0.40101 -0.685385 0 2.329472 0
174
+ O O125 1 0.42438147 0.02754264 0.63155215 1 0 -0.763704 0 2.064226 0 0 -0.709039 0 2.319739 0 0 -0.733752 0 2.30533 0 -1.215036 0 -0.400894 -0.685213 0 2.32976 0
175
+ O O126 1 0.25897744 0.46560607 0.51822450 1 0 -0.320427 0 2.286252 0 0 -0.239864 0 2.519818 0 0 -0.260736 0 2.520944 0 -1.074878 0 -0.16687 -0.225408 0 2.518837 0
176
+ O O127 1 0.74102418 0.53439922 0.48177690 1 0 -0.320397 0 2.286282 0 0 -0.239838 0 2.519733 0 0 -0.260716 0 2.520861 0 -1.074335 0 -0.166869 -0.225379 0 2.518753 0
177
+ O O128 1 0.32528237 0.12255293 0.18889167 1 0 -0.296872 0 2.316935 0 0 -0.221346 0 2.554544 0 0 -0.241529 0 2.555265 0 -1.07079 0 -0.16111 -0.206745 0 2.553743 0
178
+ O O129 1 0.67472448 0.87744943 0.81111329 1 0 -0.296918 0 2.316932 0 0 -0.221311 0 2.554516 0 0 -0.24149 0 2.555238 0 -1.070757 0 -0.161034 -0.206714 0 2.553716 0
179
+ O O130 1 0.84254081 0.89553985 0.33533182 1 0 -0.74365 0 2.102608 0 0 -0.700769 0 2.36312 0 0 -0.723406 0 2.348434 0 -1.206133 0 -0.383878 -0.678692 0 2.37286 0
180
+ O O131 1 0.15742405 0.10444788 0.66465834 1 0 -0.743755 0 2.103137 0 0 -0.700851 0 2.363619 0 0 -0.723498 0 2.34897 0 -1.20639 0 -0.383983 -0.678771 0 2.373384 0
181
+ O O132 1 0.67219496 0.70167844 0.18205014 1 0 -0.310581 0 2.296126 0 0 -0.227732 0 2.525197 0 0 -0.248859 0 2.525968 0 -1.058702 0 -0.162048 -0.213404 0 2.524707 0
182
+ O O133 1 0.32779735 0.29830928 0.81794800 1 0 -0.310697 0 2.29658 0 0 -0.227849 0 2.525659 0 0 -0.248967 0 2.526435 0 -1.05904 0 -0.162092 -0.213507 0 2.525163 0
qmof_database/relaxed_structures/qmof-a6894e8.cif ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ag2Mo4H12C15N8O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.99900531
5
+ _cell_length_b 10.79855445
6
+ _cell_length_c 12.12100000
7
+ _cell_angle_alpha 77.29825522
8
+ _cell_angle_beta 84.77551497
9
+ _cell_angle_gamma 84.29248550
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ag2Mo4H12C15N8O13
12
+ _chemical_formula_sum 'Ag4 Mo8 H24 C30 N16 O26'
13
+ _cell_volume 1267.17346731
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
+ Ag Ag0 1 0.37228054 0.09007316 0.69365790 1 0 0.712711 0 1.29995 0 0 0.59798 0 1.735071 0 0 0.624151 0 1.685017 0 0.697704 0 0.483927 0.581378 0 1.768702 0
50
+ Ag Ag1 1 0.62772156 0.90992671 0.30634254 1 0 0.71273 0 1.299891 0 0 0.598021 0 1.735013 0 0 0.624193 0 1.684963 0 0.697732 0 0.483943 0.581419 0 1.768647 0
51
+ Ag Ag2 1 0.36972240 0.60641556 0.31354947 1 0 0.620485 0 1.416547 0 0 0.503626 0 1.855246 0 0 0.528804 0 1.808896 0 0.653082 0 0.503196 0.487196 0 1.886942 0
52
+ Ag Ag3 1 0.63027862 0.39358525 0.68645005 1 0 0.620436 0 1.41658 0 0 0.503585 0 1.855273 0 0 0.528765 0 1.808923 0 0.653118 0 0.503163 0.487147 0 1.886981 0
53
+ Mo Mo4 1 0.00819924 0.80457594 0.36863759 1 0 2.189762 0 4.062098 0 0 2.184553 0 4.599136 0 0 2.285245 0 4.563082 0 2.587217 0 1.496625 2.112077 0 4.62872 0
54
+ Mo Mo5 1 0.99180186 0.19542393 0.63136211 1 0 2.189848 0 4.062002 0 0 2.184653 0 4.599022 0 0 2.285346 0 4.562974 0 2.587125 0 1.496647 2.112179 0 4.628608 0
55
+ Mo Mo6 1 0.23017812 0.24831171 0.42456051 1 0 2.204424 0 4.061482 0 0 2.20612 0 4.585969 0 0 2.304349 0 4.55633 0 2.601561 0 1.52092 2.131882 0 4.616848 0
56
+ Mo Mo7 1 0.76982306 0.75168720 0.57544019 1 0 2.204413 0 4.061443 0 0 2.206134 0 4.585927 0 0 2.304355 0 4.556292 0 2.601536 0 1.52093 2.131902 0 4.616793 0
57
+ Mo Mo8 1 0.04105513 0.89642450 0.63559453 1 0 2.225961 0 4.048681 0 0 2.224297 0 4.572862 0 0 2.327143 0 4.534569 0 2.600291 0 1.497066 2.148439 0 4.606724 0
58
+ Mo Mo9 1 0.95894497 0.10357537 0.36440524 1 0 2.225929 0 4.048642 0 0 2.224244 0 4.572846 0 0 2.327092 0 4.534554 0 2.600278 0 1.497053 2.148389 0 4.606704 0
59
+ Mo Mo10 1 0.28379008 0.94032954 0.44513883 1 0 2.18404 0 4.046017 0 0 2.179672 0 4.578037 0 0 2.280895 0 4.541825 0 2.574448 0 1.482928 2.106651 0 4.607379 0
60
+ Mo Mo11 1 0.71621102 0.05967032 0.55486004 1 0 2.184032 0 4.046025 0 0 2.179648 0 4.578066 0 0 2.28087 0 4.541846 0 2.574435 0 1.482907 2.106627 0 4.607408 0
61
+ H H12 1 0.21028887 0.12685087 0.90715506 1 0 0.082867 0 0.959132 0 0 0.094703 0 1.019904 0 0 0.097181 0 1.01684 0 0.121409 0 0.115321 0.092848 0 1.022153 0
62
+ H H13 1 0.78971114 0.87314995 0.09284453 1 0 0.082885 0 0.959115 0 0 0.094725 0 1.019887 0 0 0.097203 0 1.016824 0 0.121417 0 0.115331 0.092869 0 1.022136 0
63
+ H H14 1 0.17388217 0.01949896 0.11311646 1 0 0.124617 0 0.932896 0 0 0.137836 0 0.982484 0 0 0.140972 0 0.981914 0 0.098131 0 0.115724 0.135654 0 0.982891 0
64
+ H H15 1 0.82611784 0.98050186 0.88688313 1 0 0.124689 0 0.932779 0 0 0.137852 0 0.982437 0 0 0.140987 0 0.98187 0 0.098136 0 0.115736 0.135671 0 0.982843 0
65
+ H H16 1 0.30986775 0.81830674 0.18611815 1 0 0.101006 0 0.993466 0 0 0.112489 0 1.059657 0 0 0.1161 0 1.054836 0 0.147608 0 0.100146 0.109727 0 1.063374 0
66
+ H H17 1 0.69013218 0.18169503 0.81388208 1 0 0.100985 0 0.993466 0 0 0.112447 0 1.059672 0 0 0.116056 0 1.054853 0 0.147741 0 0.100139 0.109685 0 1.063389 0
67
+ H H18 1 0.51645265 0.85416913 0.85257445 1 0 0.098528 0 0.927768 0 0 0.108255 0 0.989676 0 0 0.111144 0 0.986657 0 0.139857 0 0.124206 0.106106 0 0.991946 0
68
+ H H19 1 0.48354736 0.14583169 0.14742597 1 0 0.098559 0 0.927837 0 0 0.108286 0 0.989725 0 0 0.111176 0 0.986706 0 0.139847 0 0.124214 0.106137 0 0.991995 0
69
+ H H20 1 0.49715390 0.35733140 0.24429658 1 0 0.11282 0 0.921036 0 0 0.12493 0 0.983561 0 0 0.126056 0 0.982024 0 0.137693 0 0.138058 0.124182 0 0.984561 0
70
+ H H21 1 0.50284294 0.64267132 0.75570287 1 0 0.112788 0 0.921092 0 0 0.124919 0 0.983591 0 0 0.126047 0 0.982052 0 0.137721 0 0.138062 0.124163 0 0.984584 0
71
+ H H22 1 0.66927922 0.33049747 0.18474410 1 0 0.115701 0 0.96418 0 0 0.118875 0 1.034401 0 0 0.121506 0 1.031887 0 0.217837 0 0.138541 0.116874 0 1.036456 0
72
+ H H23 1 0.33071787 0.66950240 0.81525589 1 0 0.115752 0 0.96424 0 0 0.118963 0 1.034403 0 0 0.121595 0 1.031886 0 0.217864 0 0.138566 0.11695 0 1.036453 0
73
+ H H24 1 0.49426492 0.34019075 0.45761876 1 0 0.119407 0 0.979322 0 0 0.125241 0 1.048748 0 0 0.128142 0 1.04532 0 0.231339 0 0.137875 0.123072 0 1.051332 0
74
+ H H25 1 0.50573517 0.65980911 0.54238183 1 0 0.119388 0 0.979321 0 0 0.125225 0 1.048758 0 0 0.128125 0 1.045329 0 0.231342 0 0.137876 0.123057 0 1.05134 0
75
+ H H26 1 0.85523653 0.50941033 0.46145537 1 0 0.111318 0 0.938069 0 0 0.123084 0 0.993307 0 0 0.125535 0 0.990702 0 0.170424 0 0.138836 0.121334 0 0.995232 0
76
+ H H27 1 0.14476357 0.49058953 0.53854193 1 0 0.111247 0 0.938154 0 0 0.123028 0 0.993375 0 0 0.12548 0 0.990768 0 0.170413 0 0.138817 0.121277 0 0.995303 0
77
+ H H28 1 0.82156228 0.63906432 0.85845373 1 0 0.122094 0 0.951026 0 0 0.129705 0 1.012807 0 0 0.133565 0 1.010074 0 0.161939 0 0.109298 0.12705 0 1.014502 0
78
+ H H29 1 0.17843690 0.36093459 0.14154547 1 0 0.122074 0 0.951079 0 0 0.12968 0 1.012873 0 0 0.133539 0 1.01014 0 0.161932 0 0.109304 0.127026 0 1.014568 0
79
+ H H30 1 0.02202087 0.51827592 0.77981073 1 0 0.105609 0 0.957446 0 0 0.111122 0 1.023526 0 0 0.114488 0 1.020964 0 0.148012 0 0.107141 0.108664 0 1.025527 0
80
+ H H31 1 0.97797830 0.48172299 0.22019094 1 0 0.105594 0 0.957428 0 0 0.111111 0 1.023505 0 0 0.114479 0 1.02094 0 0.147984 0 0.107133 0.108652 0 1.025507 0
81
+ H H32 1 0.07628037 0.29077281 0.87325990 1 0 0.102632 0 0.970083 0 0 0.11454 0 1.028709 0 0 0.11763 0 1.027059 0 0.099352 0 0.10261 0.112114 0 1.030413 0
82
+ H H33 1 0.92371973 0.70922705 0.12674069 1 0 0.102639 0 0.970084 0 0 0.114548 0 1.028713 0 0 0.117639 0 1.027063 0 0.099372 0 0.102612 0.112121 0 1.030419 0
83
+ H H34 1 0.93206612 0.19346946 0.04684346 1 0 0.073202 0 0.936968 0 0 0.083007 0 0.996762 0 0 0.085068 0 0.995887 0 0.083548 0 0.110064 0.081595 0 0.997197 0
84
+ H H35 1 0.06793406 0.80652945 0.95315732 1 0 0.073133 0 0.936866 0 0 0.082961 0 0.996663 0 0 0.085019 0 0.995789 0 0.083337 0 0.110038 0.081545 0 0.997105 0
85
+ C C36 1 0.27020200 0.04045425 0.94390903 1 0 0.127766 0 3.692828 0 0 0.092741 0 3.943077 0 0 0.100449 0 3.962364 0 0.441845 0 0.047439 0.088141 0 3.929134 0
86
+ C C37 1 0.72979709 0.95954562 0.05609000 1 0 0.127779 0 3.692778 0 0 0.092738 0 3.943032 0 0 0.100448 0 3.962316 0 0.4416 0 0.047434 0.088139 0 3.929088 0
87
+ C C38 1 0.24912124 0.97956558 0.05692217 1 0 -0.105898 0 3.704751 0 0 -0.114128 0 3.951367 0 0 -0.122832 0 3.974134 0 0.055318 0 -0.075161 -0.108585 0 3.935336 0
88
+ C C39 1 0.75087693 0.02043333 0.94307711 1 0 -0.105957 0 3.70467 0 0 -0.114139 0 3.951265 0 0 -0.122843 0 3.974031 0 0.055312 0 -0.075154 -0.108596 0 3.935233 0
89
+ C C40 1 0.32561485 0.86659315 0.09764641 1 0 -0.012768 0 3.659741 0 0 -0.042913 0 3.905553 0 0 -0.038662 0 3.92344 0 -0.06547 0 -0.056658 -0.045258 0 3.893517 0
90
+ C C41 1 0.67438324 0.13340672 0.90235269 1 0 -0.012761 0 3.659666 0 0 -0.042829 0 3.905474 0 0 -0.038577 0 3.923358 0 -0.065613 0 -0.056648 -0.045176 0 3.893438 0
91
+ C C42 1 0.42273573 0.81835436 0.02398728 1 0 -0.044957 0 3.768672 0 0 -0.024681 0 4.007691 0 0 -0.032146 0 4.030677 0 -6e-05 0 0.001448 -0.020281 0 3.992144 0
92
+ C C43 1 0.57726428 0.18164645 0.97601231 1 0 -0.044857 0 3.768391 0 0 -0.024718 0 4.007571 0 0 -0.03218 0 4.030554 0 4.9e-05 0 0.001438 -0.020318 0 3.992024 0
93
+ C C44 1 0.44004487 0.88760463 0.91175366 1 0 0.115512 0 3.639229 0 0 0.074363 0 3.887988 0 0 0.082052 0 3.906312 0 0.481173 0 0.059907 0.069465 0 3.875332 0
94
+ C C45 1 0.55995514 0.11239619 0.08824675 1 0 0.11546 0 3.639151 0 0 0.074367 0 3.887919 0 0 0.082056 0 3.906241 0 0.481185 0 0.059949 0.069469 0 3.875263 0
95
+ C C46 1 0.50563572 0.69832127 0.05594173 1 0 0.322342 0 3.798469 0 0 0.291711 0 4.078811 0 0 0.306785 0 4.094214 0 0.99294 0 0.225751 0.2821 0 4.067521 0
96
+ C C47 1 0.49436421 0.30168050 0.94405686 1 0 0.322291 0 3.798444 0 0 0.291699 0 4.078816 0 0 0.306772 0 4.094219 0 0.992851 0 0.225753 0.282089 0 4.067524 0
97
+ C C48 1 0.59642357 0.39483966 0.22327756 1 0 0.054599 0 3.590361 0 0 -0.029643 0 3.84318 0 0 -0.020733 0 3.850138 0 0.600976 0 0.062503 -0.035679 0 3.838773 0
98
+ C C49 1 0.40357343 0.60516116 0.77672226 1 0 0.054518 0 3.590499 0 0 -0.029745 0 3.843295 0 0 -0.020835 0 3.850249 0 0.600932 0 0.062465 -0.035729 0 3.838824 0
99
+ C C50 1 0.58675913 0.38743611 0.43274196 1 0 0.152234 0 3.664803 0 0 0.086211 0 3.939825 0 0 0.10118 0 3.950518 0 0.952709 0 0.15633 0.076499 0 3.93229 0
100
+ C C51 1 0.41323988 0.61256471 0.56725771 1 0 0.152367 0 3.664746 0 0 0.086324 0 3.939792 0 0 0.101292 0 3.950484 0 0.952719 0 0.156348 0.076612 0 3.932258 0
101
+ C C52 1 0.77157730 0.47182016 0.43221132 1 0 0.226232 0 3.652077 0 0 0.17349 0 3.938646 0 0 0.185828 0 3.949569 0 0.990969 0 0.153402 0.165487 0 3.930832 0
102
+ C C53 1 0.22842271 0.52818065 0.56778580 1 0 0.226316 0 3.652106 0 0 0.173587 0 3.938627 0 0 0.185926 0 3.949549 0 0.990941 0 0.153422 0.165579 0 3.930819 0
103
+ C C54 1 0.65770273 0.54867209 0.03805894 1 0 0.278913 0 3.706496 0 0 0.239645 0 3.981905 0 0 0.25625 0 3.993338 0 0.971949 0 0.244624 0.228996 0 3.973782 0
104
+ C C55 1 0.34229628 0.45132873 0.96194073 1 0 0.278844 0 3.706469 0 0 0.239628 0 3.981831 0 0 0.25623 0 3.993265 0 0.971947 0 0.244626 0.228966 0 3.973727 0
105
+ C C56 1 0.77408478 0.47718638 0.99208391 1 0 0.12855 0 3.824754 0 0 0.13043 0 4.079027 0 0 0.1325 0 4.099393 0 0.547256 0 0.112865 0.129122 0 4.064602 0
106
+ C C57 1 0.22591440 0.52281253 0.00791694 1 0 0.128633 0 3.82465 0 0 0.130505 0 4.078908 0 0 0.132577 0 4.099274 0 0.547241 0 0.112887 0.129199 0 4.064484 0
107
+ C C58 1 0.84956567 0.54018653 0.89681879 1 0 -0.107734 0 3.677554 0 0 -0.129689 0 3.923813 0 0 -0.133696 0 3.943598 0 -0.030131 0 -0.073738 -0.126437 0 3.909505 0
108
+ C C59 1 0.15043451 0.45981238 0.10318116 1 0 -0.107651 0 3.677501 0 0 -0.129612 0 3.923786 0 0 -0.133618 0 3.943571 0 -0.030142 0 -0.073684 -0.12636 0 3.909477 0
109
+ C C60 1 0.95999890 0.47272406 0.85324734 1 0 0.004753 0 3.689946 0 0 -0.011225 0 3.939103 0 0 -0.009871 0 3.957919 0 -0.052495 0 -0.065013 -0.012074 0 3.926527 0
110
+ C C61 1 0.04000028 0.52727485 0.14675351 1 0 0.004749 0 3.689963 0 0 -0.011224 0 3.939104 0 0 -0.009874 0 3.95792 0 -0.052501 0 -0.065003 -0.012074 0 3.92653 0
111
+ C C62 1 0.99145461 0.34629894 0.90659082 1 0 -0.104792 0 3.714478 0 0 -0.120446 0 3.964089 0 0 -0.125529 0 3.986135 0 -0.010396 0 -0.079654 -0.117527 0 3.949773 0
112
+ C C63 1 0.00854464 0.65369902 0.09341186 1 0 -0.104835 0 3.714562 0 0 -0.120473 0 3.964182 0 0 -0.125555 0 3.986228 0 -0.010444 0 -0.079629 -0.117554 0 3.949866 0
113
+ C C64 1 0.91087598 0.29182148 0.00167739 1 0 0.120253 0 3.735063 0 0 0.097088 0 3.993398 0 0 0.10044 0 4.013408 0 0.481448 0 0.044547 0.094964 0 3.979821 0
114
+ C C65 1 0.08912428 0.70817648 0.99832522 1 0 0.120406 0 3.734871 0 0 0.097181 0 3.993281 0 0 0.100534 0 4.013295 0 0.481659 0 0.044552 0.095057 0 3.979702 0
115
+ N N66 1 0.36472813 0.99558612 0.87234192 1 0 -0.313143 0 3.347454 0 0 -0.229822 0 3.63694 0 0 -0.250364 0 3.654101 0 -1.183445 0 -0.337714 -0.215969 0 3.624569 0
116
+ N N67 1 0.63527188 0.00441470 0.12765850 1 0 -0.313215 0 3.347444 0 0 -0.229898 0 3.63694 0 0 -0.250439 0 3.654099 0 -1.183179 0 -0.337757 -0.216045 0 3.624567 0
117
+ N N68 1 0.60874479 0.66382091 0.98494229 1 0 -0.442578 0 2.940714 0 0 -0.412213 0 3.212225 0 0 -0.429499 0 3.223647 0 -1.170633 0 -0.321575 -0.400437 0 3.203839 0
118
+ N N69 1 0.39125531 0.33617895 0.01505666 1 0 -0.442555 0 2.940744 0 0 -0.412206 0 3.212236 0 0 -0.42949 0 3.223657 0 -1.170602 0 -0.321573 -0.400425 0 3.203854 0
119
+ N N70 1 0.48720065 0.60920725 0.15176898 1 0 -0.32594 0 3.088978 0 0 -0.280108 0 3.398806 0 0 -0.295971 0 3.410235 0 -0.684928 0 -0.244288 -0.269574 0 3.390594 0
120
+ N N71 1 0.51279937 0.39079356 0.84823061 1 0 -0.325846 0 3.08907 0 0 -0.280026 0 3.398907 0 0 -0.295889 0 3.410337 0 -0.68499 0 -0.244249 -0.269492 0 3.390697 0
121
+ N N72 1 0.58426530 0.51351643 0.13888855 1 0 0.002477 0 3.472895 0 0 0.082174 0 3.698878 0 0 0.069288 0 3.724898 0 -0.764867 0 -0.125629 0.090266 0 3.681484 0
122
+ N N73 1 0.41573480 0.48648343 0.86111040 1 0 0.002433 0 3.473005 0 0 0.082094 0 3.699021 0 0 0.06921 0 3.72504 0 -0.764852 0 -0.125693 0.090174 0 3.68162 0
123
+ N N74 1 0.64488083 0.41494724 0.32647266 1 0 0.019276 0 3.582429 0 0 0.105036 0 3.816095 0 0 0.092474 0 3.840958 0 -0.816302 0 -0.138097 0.113451 0 3.799031 0
124
+ N N75 1 0.35511818 0.58505357 0.67352618 1 0 0.019214 0 3.582434 0 0 0.104958 0 3.816127 0 0 0.092397 0 3.84099 0 -0.816292 0 -0.138147 0.11336 0 3.799055 0
125
+ N N76 1 0.76277229 0.46908657 0.32443121 1 0 -0.251705 0 2.820861 0 0 -0.242512 0 3.095536 0 0 -0.250767 0 3.108057 0 -0.697642 0 -0.213496 -0.236796 0 3.086826 0
126
+ N N77 1 0.23722563 0.53091519 0.67556670 1 0 -0.251726 0 2.820841 0 0 -0.242545 0 3.095518 0 0 -0.2508 0 3.108034 0 -0.697589 0 -0.213517 -0.23683 0 3.086814 0
127
+ N N78 1 0.66511639 0.42282512 0.50175448 1 0 -0.383815 0 3.276783 0 0 -0.306806 0 3.578624 0 0 -0.329487 0 3.591579 0 -1.177436 0 -0.361629 -0.290995 0 3.569019 0
128
+ N N79 1 0.33488371 0.57717474 0.49824364 1 0 -0.383881 0 3.276685 0 0 -0.306869 0 3.578527 0 0 -0.32955 0 3.591481 0 -1.177486 0 -0.361608 -0.291058 0 3.568922 0
129
+ N N80 1 0.80364311 0.35517691 0.04391294 1 0 -0.323989 0 3.113846 0 0 -0.290622 0 3.376889 0 0 -0.301587 0 3.394887 0 -1.213661 0 -0.311699 -0.283157 0 3.364715 0
130
+ N N81 1 0.19635699 0.64482295 0.95608766 1 0 -0.324121 0 3.113779 0 0 -0.290757 0 3.376886 0 0 -0.301727 0 3.394887 0 -1.213576 0 -0.311766 -0.283291 0 3.364712 0
131
+ O O82 1 0.13448255 0.70592008 0.31928217 1 0 -0.694977 0 1.539149 0 0 -0.680383 0 1.817486 0 0 -0.708571 0 1.805418 0 -0.837892 0 -0.51965 -0.660931 0 1.826609 0
132
+ O O83 1 0.86551863 0.29407884 0.68071771 1 0 -0.694983 0 1.539152 0 0 -0.680388 0 1.817476 0 0 -0.708577 0 1.805412 0 -0.837873 0 -0.519629 -0.660937 0 1.826602 0
133
+ O O84 1 0.14771949 0.82253952 0.51882870 1 0 -0.937601 0 1.813646 0 0 -0.932671 0 2.108793 0 0 -0.975995 0 2.106512 0 -1.064594 0 -0.592624 -0.900762 0 2.109931 0
134
+ O O85 1 0.85228061 0.17746035 0.48117108 1 0 -0.937599 0 1.813661 0 0 -0.932668 0 2.108812 0 0 -0.975991 0 2.106531 0 -1.064626 0 -0.59262 -0.900759 0 2.10995 0
135
+ O O86 1 0.88829647 0.82892583 0.27125408 1 0 -0.716158 0 1.530226 0 0 -0.712963 0 1.809702 0 0 -0.740295 0 1.796926 0 -0.839073 0 -0.51331 -0.693873 0 1.818925 0
136
+ O O87 1 0.11170447 0.17107594 0.72874691 1 0 -0.716177 0 1.530132 0 0 -0.712997 0 1.809606 0 0 -0.740326 0 1.796825 0 -0.838979 0 -0.51333 -0.693909 0 1.818833 0
137
+ O O88 1 0.07426476 0.31111471 0.50760332 1 0 -0.8621 0 1.721814 0 0 -0.856942 0 2.00371 0 0 -0.898083 0 1.998155 0 -0.999121 0 -0.582606 -0.826654 0 2.008255 0
138
+ O O89 1 0.92573634 0.68888515 0.49239637 1 0 -0.862095 0 1.721797 0 0 -0.856944 0 2.003701 0 0 -0.898086 0 1.998146 0 -0.999126 0 -0.582615 -0.826655 0 2.008244 0
139
+ O O90 1 0.28558703 0.37949537 0.33020162 1 0 -0.703335 0 1.522425 0 0 -0.692495 0 1.800783 0 0 -0.717811 0 1.786903 0 -0.840595 0 -0.514317 -0.674427 0 1.811926 0
140
+ O O91 1 0.71441415 0.62050354 0.66980074 1 0 -0.703333 0 1.522462 0 0 -0.692496 0 1.800813 0 0 -0.717814 0 1.786938 0 -0.840632 0 -0.514289 -0.674428 0 1.811954 0
141
+ O O92 1 0.33945744 0.22470189 0.53433940 1 0 -0.764341 0 1.704119 0 0 -0.740615 0 2.016013 0 0 -0.772881 0 2.002144 0 -0.875869 0 -0.537223 -0.717518 0 2.026293 0
142
+ O O93 1 0.66054282 0.77529607 0.46566320 1 0 -0.764303 0 1.70403 0 0 -0.740621 0 2.015967 0 0 -0.772887 0 2.002097 0 -0.875839 0 -0.537264 -0.717531 0 2.026249 0
143
+ O O94 1 0.30731814 0.10854631 0.36019087 1 0 -0.845035 0 1.690244 0 0 -0.837942 0 1.968055 0 0 -0.877994 0 1.96009 0 -0.983068 0 -0.585256 -0.808387 0 1.973847 0
144
+ O O95 1 0.69268304 0.89145260 0.63980901 1 0 -0.84503 0 1.690222 0 0 -0.837929 0 1.968027 0 0 -0.877979 0 1.960059 0 -0.983098 0 -0.585252 -0.808373 0 1.973817 0
145
+ O O96 1 0.10963214 0.05969128 0.52346617 1 0 -1.241314 0 1.92227 0 0 -1.217833 0 2.196411 0 0 -1.265642 0 2.195332 0 -1.244741 0 -0.623567 -1.180634 0 2.195277 0
146
+ O O97 1 0.89036896 0.94030859 0.47653435 1 0 -1.241287 0 1.922268 0 0 -1.217836 0 2.196499 0 0 -1.265602 0 2.195308 0 -1.244731 0 -0.623553 -1.180639 0 2.195364 0
147
+ O O98 1 0.14994800 0.87467009 0.73939178 1 0 -0.636821 0 1.438575 0 0 -0.63459 0 1.68906 0 0 -0.655197 0 1.677348 0 -0.776266 0 -0.49165 -0.620172 0 1.698498 0
148
+ O O99 1 0.85005210 0.12532978 0.26060717 1 0 -0.636816 0 1.438527 0 0 -0.634559 0 1.689013 0 0 -0.655169 0 1.677301 0 -0.776279 0 -0.491646 -0.620153 0 1.69846 0
149
+ O O100 1 0.06881579 0.22777266 0.32084017 1 0 -0.766674 0 1.620276 0 0 -0.76208 0 1.890568 0 0 -0.794424 0 1.880654 0 -0.923413 0 -0.542691 -0.738404 0 1.898344 0
150
+ O O101 1 0.93118640 0.77222626 0.67915881 1 0 -0.766679 0 1.620262 0 0 -0.762078 0 1.890541 0 0 -0.794422 0 1.880628 0 -0.923395 0 -0.542696 -0.738407 0 1.898326 0
151
+ O O102 1 0.08892333 0.96909889 0.32457255 1 0 -0.9488 0 1.775608 0 0 -0.939314 0 2.060615 0 0 -0.982652 0 2.056157 0 -1.06809 0 -0.593038 -0.907058 0 2.063017 0
152
+ O O103 1 0.91107777 0.03090098 0.67542714 1 0 -0.94884 0 1.775638 0 0 -0.939336 0 2.060602 0 0 -0.982681 0 2.056165 0 -1.068104 0 -0.593058 -0.907084 0 2.063009 0
153
+ O O104 1 0.38166298 0.92645968 0.55717409 1 0 -0.685345 0 1.509261 0 0 -0.680801 0 1.79157 0 0 -0.707918 0 1.779873 0 -0.809871 0 -0.507934 -0.662398 0 1.800201 0
154
+ O O105 1 0.61833820 0.07353923 0.44282579 1 0 -0.685337 0 1.509273 0 0 -0.680803 0 1.791593 0 0 -0.707918 0 1.779896 0 -0.809832 0 -0.507937 -0.662396 0 1.80022 0
155
+ O O106 1 0.37419728 0.85413770 0.35442387 1 0 -0.740266 0 1.575108 0 0 -0.729472 0 1.881665 0 0 -0.756617 0 1.863891 0 -0.858007 0 -0.523074 -0.711315 0 1.894988 0
156
+ O O107 1 0.62580483 0.14586217 0.64557575 1 0 -0.74025 0 1.57507 0 0 -0.729431 0 1.88161 0 0 -0.756577 0 1.863835 0 -0.857955 0 -0.523035 -0.711272 0 1.894933 0