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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-00eae24.cif +209 -0
  2. qmof_database/relaxed_structures/qmof-050c6ef.cif +114 -0
  3. qmof_database/relaxed_structures/qmof-0b3e7a7.cif +104 -0
  4. qmof_database/relaxed_structures/qmof-128cc83.cif +245 -0
  5. qmof_database/relaxed_structures/qmof-12c8a37.cif +337 -0
  6. qmof_database/relaxed_structures/qmof-1665525.cif +185 -0
  7. qmof_database/relaxed_structures/qmof-1773abb.cif +147 -0
  8. qmof_database/relaxed_structures/qmof-17afa88.cif +193 -0
  9. qmof_database/relaxed_structures/qmof-1a0195d.cif +131 -0
  10. qmof_database/relaxed_structures/qmof-21c3882.cif +96 -0
  11. qmof_database/relaxed_structures/qmof-2264c2b.cif +119 -0
  12. qmof_database/relaxed_structures/qmof-255b822.cif +140 -0
  13. qmof_database/relaxed_structures/qmof-2f13274.cif +261 -0
  14. qmof_database/relaxed_structures/qmof-3435b39.cif +131 -0
  15. qmof_database/relaxed_structures/qmof-361c645.cif +193 -0
  16. qmof_database/relaxed_structures/qmof-380313c.cif +243 -0
  17. qmof_database/relaxed_structures/qmof-4e5da67.cif +99 -0
  18. qmof_database/relaxed_structures/qmof-4f499e6.cif +191 -0
  19. qmof_database/relaxed_structures/qmof-52a1760.cif +192 -0
  20. qmof_database/relaxed_structures/qmof-57f3005.cif +150 -0
  21. qmof_database/relaxed_structures/qmof-585047f.cif +201 -0
  22. qmof_database/relaxed_structures/qmof-5bf7e0d.cif +150 -0
  23. qmof_database/relaxed_structures/qmof-6097b60.cif +85 -0
  24. qmof_database/relaxed_structures/qmof-6250e1f.cif +101 -0
  25. qmof_database/relaxed_structures/qmof-6549231.cif +98 -0
  26. qmof_database/relaxed_structures/qmof-714a907.cif +80 -0
  27. qmof_database/relaxed_structures/qmof-726afcd.cif +139 -0
  28. qmof_database/relaxed_structures/qmof-74b2b06.cif +129 -0
  29. qmof_database/relaxed_structures/qmof-75cdf73.cif +291 -0
  30. qmof_database/relaxed_structures/qmof-79f273c.cif +75 -0
  31. qmof_database/relaxed_structures/qmof-7a91c8f.cif +147 -0
  32. qmof_database/relaxed_structures/qmof-7aa85c3.cif +167 -0
  33. qmof_database/relaxed_structures/qmof-7aeed39.cif +135 -0
  34. qmof_database/relaxed_structures/qmof-7c7b193.cif +289 -0
  35. qmof_database/relaxed_structures/qmof-7f57c73.cif +139 -0
  36. qmof_database/relaxed_structures/qmof-81cfe25.cif +143 -0
  37. qmof_database/relaxed_structures/qmof-8281b85.cif +117 -0
  38. qmof_database/relaxed_structures/qmof-84c5c07.cif +115 -0
  39. qmof_database/relaxed_structures/qmof-8f407b6.cif +127 -0
  40. qmof_database/relaxed_structures/qmof-905ce17.cif +103 -0
  41. qmof_database/relaxed_structures/qmof-99746c8.cif +211 -0
  42. qmof_database/relaxed_structures/qmof-9afa0ab.cif +153 -0
  43. qmof_database/relaxed_structures/qmof-9bc55e5.cif +188 -0
  44. qmof_database/relaxed_structures/qmof-a04911c.cif +357 -0
  45. qmof_database/relaxed_structures/qmof-a2d74ff.cif +243 -0
  46. qmof_database/relaxed_structures/qmof-a76ae33.cif +121 -0
  47. qmof_database/relaxed_structures/qmof-aa18cd2.cif +134 -0
  48. qmof_database/relaxed_structures/qmof-ad655ba.cif +161 -0
  49. qmof_database/relaxed_structures/qmof-adc0e78.cif +161 -0
  50. qmof_database/relaxed_structures/qmof-af3f09a.cif +156 -0
qmof_database/relaxed_structures/qmof-00eae24.cif ADDED
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1
+ # generated using pymatgen
2
+ data_AlH16C20O7
3
+ _symmetry_space_group_name_H-M 'P 1'
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+ _cell_length_a 6.62371508
5
+ _cell_length_b 20.42349733
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+ _cell_length_c 24.10869533
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+ _cell_angle_alpha 90.14332063
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+ _cell_angle_beta 87.13011633
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+ _cell_angle_gamma 92.48294420
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH16C20O7
12
+ _chemical_formula_sum 'Al4 H64 C80 O28'
13
+ _cell_volume 3254.26179998
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'
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+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
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+ _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 0.86878629 0.50433918 0.49801508 1 2.498847 0 0.401067 1.635303 0 2.581837 0
35
+ Al Al1 1 0.36758573 0.50289713 0.50142376 1 2.501411 0 0.399655 1.639007 0 2.585655 0
36
+ Al Al2 1 0.28666556 0.99935059 0.00080720 1 2.498544 0 0.397816 1.63967 0 2.586883 0
37
+ Al Al3 1 0.78650046 0.99888626 0.00150678 1 2.500787 0 0.400694 1.641245 0 2.576021 0
38
+ H H4 1 0.38956745 0.70407149 0.46766714 1 0.0905 0 0.110985 0.115396 0 0.98318 0
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+ H H5 1 0.42493457 0.86708764 0.32542585 1 0.072347 0 0.09923 0.099348 0 0.998859 0
40
+ H H6 1 0.92534040 0.67692784 0.07247990 1 0.066822 0 0.098782 0.101707 0 0.998364 0
41
+ H H7 1 0.90949267 0.78272418 0.02162138 1 0.102617 0 0.110277 0.114413 0 0.979976 0
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+ H H8 1 0.27871238 0.87733263 0.23421748 1 0.107297 0 0.10459 0.108144 0 1.047859 0
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+ H H9 1 0.32979473 0.16464681 0.23345811 1 0.101356 0 0.114176 0.119901 0 0.977124 0
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+ H H10 1 0.36368945 0.24138789 0.31331253 1 0.095066 0 0.112063 0.116805 0 0.989461 0
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+ H H11 1 0.80426654 0.26378760 0.18471940 1 0.10069 0 0.108651 0.113577 0 1.012419 0
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+ H H12 1 0.31602982 0.65789613 0.74040743 1 0.087981 0 0.112127 0.117987 0 0.983025 0
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+ H H13 1 0.28802222 0.73247073 0.82238219 1 0.097121 0 0.111879 0.116285 0 0.982249 0
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+ H H14 1 0.52015226 0.11864774 0.65445692 1 0.070273 0 0.10095 0.102471 0 1.01809 0
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+ H H15 1 0.52524004 0.11377701 0.83487995 1 0.053077 0 0.104662 0.106531 0 1.011346 0
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+ H H16 1 0.49760258 0.11644619 0.75559829 1 0.058207 0 0.099444 0.098521 0 1.016647 0
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+ H H17 1 0.02901615 0.61678691 0.15014405 1 0.056334 0 0.098906 0.107146 0 1.04391 0
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+ H H18 1 0.46122433 0.80590099 0.41113291 1 0.049038 0 0.101057 0.103722 0 0.997815 0
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+ H H19 1 0.83866970 0.34060774 0.26428810 1 0.096183 0 0.112337 0.116078 0 0.980613 0
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+ H H30 1 0.64536279 0.59649333 0.27921399 1 0.014684 0 0.084993 0.113744 0 1.006012 0
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+ H H41 1 0.70180391 0.18920653 0.42777660 1 0.018693 0 0.087287 0.119023 0 1.008939 0
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+ H H42 1 0.63983689 0.32265094 0.93728578 1 0.094825 0 0.107712 0.122116 0 1.016477 0
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+ H H43 1 0.32682126 0.21701655 0.02558006 1 0.033778 0 0.099602 0.061502 0 0.971731 0
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+ H H44 1 0.46991583 0.29324645 0.02787473 1 0.004614 0 0.091172 0.044797 0 0.978838 0
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+ H H45 1 0.68021733 0.24537112 0.10150854 1 0.030203 0 0.084442 0.111777 0 1.02387 0
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+ H H46 1 0.41840053 0.24645448 0.12369043 1 0.033532 0 0.083283 0.112179 0 1.028843 0
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+ H H47 1 0.52539240 0.17180487 0.10060353 1 0.095485 0 0.096777 0.140139 0 0.992262 0
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+ H H48 1 0.63863637 0.38694072 0.74752686 1 0.14868 0 0.102261 0.110928 0 1.093853 0
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+ H H51 1 0.69236435 0.06925886 0.49162401 1 0.039785 0 0.090937 0.123153 0 1.000017 0
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+ H H52 1 0.86640797 0.03199865 0.53447880 1 0.037736 0 0.094229 0.125951 0 0.995007 0
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+ H H53 1 0.60566404 0.03410017 0.55647797 1 0.033304 0 0.090405 0.122084 0 0.997815 0
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+ H H55 1 0.78932295 0.92349785 0.17675159 1 0.046788 0 0.099593 0.061403 0 0.967989 0
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+ H H56 1 0.00734084 0.02525078 0.19414663 1 0.03718 0 0.087857 0.124054 0 1.029476 0
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+ H H57 1 0.83825552 0.00658642 0.25210856 1 0.037387 0 0.092329 0.123614 0 0.994291 0
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+ H H60 1 0.97445413 0.53502565 0.21199449 1 0.060821 0 0.098087 0.054474 0 0.970619 0
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+ H H63 1 0.35199915 0.49432236 0.27129817 1 0.039836 0 0.092893 0.129324 0 1.004962 0
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+ H H64 1 0.62159168 0.48595079 0.42964456 1 0.662704 0 0.352268 0.429339 0 0.860407 0
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+ C C68 1 0.62375019 0.57941131 0.57588133 1 1.68746 0 0.277652 0.709682 0 4.172374 0
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+ C C116 1 0.59797405 0.27868089 0.85667438 1 0.036443 0 -0.012457 0.005857 0 4.010502 0
151
+ C C117 1 0.55286040 0.22170198 0.76618448 1 -0.039132 0 -0.014378 0.013418 0 3.974705 0
152
+ C C118 1 0.57452531 0.28289990 0.73815041 1 0.066428 0 -0.004568 0.075805 0 3.964112 0
153
+ C C119 1 0.61243481 0.34106416 0.76982156 1 -0.048702 0 -0.126258 -0.308686 0 4.049559 0
154
+ C C120 1 0.62304136 0.33925480 0.82655629 1 0.431455 0 0.079461 0.207625 0 4.085679 0
155
+ C C121 1 0.52572203 0.16329368 0.73455126 1 0.000547 0 -0.096994 -0.125665 0 4.046796 0
156
+ C C122 1 0.53879170 0.16404264 0.67779487 1 -0.12353 0 -0.10436 -0.142327 0 4.059827 0
157
+ C C123 1 0.57065140 0.22397272 0.64783990 1 -0.002145 0 -0.017004 0.003153 0 4.039056 0
158
+ C C124 1 0.56967887 0.28477967 0.67796881 1 -0.032711 0 -0.012773 -0.061893 0 3.928423 0
159
+ C C125 1 0.59582784 0.22290926 0.58890651 1 0.533486 0 0.066097 0.078635 0 4.066331 0
160
+ C C126 1 0.60694419 0.28135882 0.55906340 1 0.574307 0 0.074393 0.140275 0 4.107443 0
161
+ C C127 1 0.56576000 0.34304671 0.64556411 1 0.539145 0 0.077822 0.181072 0 4.024126 0
162
+ C C128 1 0.56591310 0.09568569 0.94415017 1 1.632379 0 0.281348 0.683958 0 4.069843 0
163
+ C C129 1 0.53180513 0.91826610 0.92792520 1 1.71074 0 0.269277 0.70365 0 4.185245 0
164
+ C C130 1 0.00884610 0.90342477 0.05918570 1 1.588382 0 0.279185 0.682116 0 4.071822 0
165
+ C C131 1 0.04222884 0.07978755 0.07500133 1 1.699734 0 0.274315 0.700479 0 4.184553 0
166
+ C C132 1 0.69909162 0.45527183 0.83196041 1 0.446366 0 -0.062691 0.093275 0 3.918275 0
167
+ C C133 1 0.73897117 0.50564071 0.87676466 1 -0.036005 0 -0.242732 -0.398953 0 3.989817 0
168
+ C C134 1 0.75042560 0.64333212 0.35343831 1 0.401345 0 -0.068535 0.090584 0 3.888793 0
169
+ C C135 1 0.60868826 0.59654501 0.32417190 1 -0.066251 0 -0.247959 -0.38336 0 3.966494 0
170
+ C C136 1 0.33044490 0.41606068 0.68582276 1 0.363703 0 -0.067861 0.089443 0 3.89208 0
171
+ C C137 1 0.31338348 0.48813613 0.69893623 1 -0.035318 0 -0.247426 -0.39549 0 3.973453 0
172
+ C C138 1 0.81530516 0.27104585 0.47564659 1 0.414574 0 -0.066024 0.097024 0 3.882599 0
173
+ C C139 1 0.78463017 0.23649839 0.42098180 1 -0.070763 0 -0.248112 -0.397145 0 3.991729 0
174
+ C C140 1 0.47490908 0.24001398 0.03512358 1 0.44894 0 -0.064734 0.095793 0 3.914956 0
175
+ C C141 1 0.52784141 0.22500621 0.09392915 1 -0.105039 0 -0.248937 -0.401265 0 3.984738 0
176
+ C C142 1 0.77462009 0.12666453 0.56302751 1 0.413421 0 -0.067519 0.08514 0 3.918521 0
177
+ C C143 1 0.73190984 0.06165457 0.53477176 1 -0.06316 0 -0.243112 -0.393094 0 3.991998 0
178
+ C C144 1 0.91934733 0.92248906 0.20359617 1 0.384963 0 -0.067079 0.086614 0 3.911003 0
179
+ C C145 1 0.96953317 0.98948094 0.22733892 1 -0.017577 0 -0.245511 -0.391113 0 3.981057 0
180
+ C C146 1 0.13443130 0.54153958 0.22256924 1 0.394549 0 -0.061982 0.095295 0 3.915372 0
181
+ C C147 1 0.19428882 0.48693391 0.25985500 1 -0.0495 0 -0.245421 -0.39639 0 3.96665 0
182
+ O O148 1 0.42389880 0.42394750 0.54104774 1 -1.254788 0 -0.234307 -0.597812 0 2.316939 0
183
+ O O149 1 0.79541394 0.56775460 0.55299611 1 -1.232152 0 -0.22179 -0.563142 0 2.28361 0
184
+ O O150 1 0.97277696 0.57490804 0.45189256 1 -1.257468 0 -0.227152 -0.581734 0 2.360607 0
185
+ O O151 1 0.76594739 0.43086868 0.54475354 1 -1.252401 0 -0.233961 -0.600974 0 2.319305 0
186
+ O O152 1 0.94599458 0.44221567 0.43983325 1 -1.237333 0 -0.229498 -0.587929 0 2.294793 0
187
+ O O153 1 0.45298408 0.55434221 0.56309701 1 -1.230448 0 -0.222268 -0.575058 0 2.306404 0
188
+ O O154 1 0.62257315 0.50730317 0.46563201 1 -1.465294 0 -0.447076 -0.987533 0 2.200025 0
189
+ O O155 1 0.29119090 0.44988650 0.43695875 1 -1.237812 0 -0.229086 -0.585276 0 2.289027 0
190
+ O O156 1 0.30755590 0.58172099 0.46614782 1 -1.262781 0 -0.231353 -0.586159 0 2.342445 0
191
+ O O157 1 0.10827203 0.49368036 0.53299771 1 -1.409037 0 -0.447114 -0.988457 0 2.196461 0
192
+ O O158 1 0.70085092 0.94558873 0.93969822 1 -1.238062 0 -0.231225 -0.584975 0 2.293087 0
193
+ O O159 1 0.39484651 0.06481940 0.94969021 1 -1.271398 0 -0.23281 -0.599155 0 2.315474 0
194
+ O O160 1 0.21554563 0.06917235 0.05250392 1 -1.227494 0 -0.224405 -0.569184 0 2.283316 0
195
+ O O161 1 0.35759711 0.93003783 0.94928258 1 -1.231459 0 -0.229433 -0.575046 0 2.279067 0
196
+ O O162 1 0.17813037 0.93479309 0.05199307 1 -1.25795 0 -0.22999 -0.598809 0 2.352949 0
197
+ O O163 1 0.73033383 0.07721834 0.96253213 1 -1.256771 0 -0.226338 -0.582777 0 2.321942 0
198
+ O O164 1 0.52942660 0.99444518 0.03538523 1 -1.429744 0 -0.446584 -0.991964 0 2.194533 0
199
+ O O165 1 0.84268202 0.92012954 0.04014013 1 -1.260227 0 -0.23292 -0.592745 0 2.303037 0
200
+ O O166 1 0.87296821 0.05227096 0.06395229 1 -1.230855 0 -0.227612 -0.576698 0 2.282103 0
201
+ O O167 1 0.04298657 0.00463779 0.96719016 1 -1.426222 0 -0.446748 -0.992498 0 2.198237 0
202
+ O O168 1 0.66193734 0.39304815 0.85885311 1 -1.075547 0 -0.18248 -0.201614 0 2.551127 0
203
+ O O169 1 0.95447885 0.62150549 0.34222949 1 -1.07392 0 -0.200156 -0.241427 0 2.571726 0
204
+ O O170 1 0.53952142 0.40494422 0.66832814 1 -1.059975 0 -0.204401 -0.233283 0 2.481022 0
205
+ O O171 1 0.61863327 0.28296244 0.50209351 1 -1.107048 0 -0.203218 -0.219986 0 2.489912 0
206
+ O O172 1 0.62991965 0.21275362 0.99880004 1 -1.067034 0 -0.200086 -0.230772 0 2.496999 0
207
+ O O173 1 0.59496282 0.16427455 0.56034326 1 -1.068762 0 -0.206692 -0.22774 0 2.520339 0
208
+ O O174 1 0.09433179 0.90229289 0.17022145 1 -1.066054 0 -0.203435 -0.239716 0 2.508307 0
209
+ O O175 1 0.16212324 0.60180729 0.25231515 1 -1.060352 0 -0.166869 -0.181039 0 2.616264 0
qmof_database/relaxed_structures/qmof-050c6ef.cif ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH28(C16O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.55459214
5
+ _cell_length_b 11.62306718
6
+ _cell_length_c 13.42139596
7
+ _cell_angle_alpha 90.07292497
8
+ _cell_angle_beta 96.98958745
9
+ _cell_angle_gamma 98.69828212
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH28(C16O5)2
12
+ _chemical_formula_sum 'Mn1 H28 C32 O10'
13
+ _cell_volume 696.97461036
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
+ Mn Mn0 1 0.50000388 0.50000034 0.49999936 1 1.257808 4.797611 1.67825 4.689 1.115678 4.719391 2.157917 4.55 1.168102 4.762867 2.087716 4.611 0.59164 1.075973 4.673456 2.20898 4.487
45
+ H H1 1 0.01422462 0.39509019 0.40444225 1 0.418477 -0.000539 0.887947 0.0 0.387614 0.000242 0.953848 0.001 0.398629 -1e-05 0.937933 0.001 0.295965 0.37985 0.00048 0.965007 0.001
46
+ H H2 1 0.98577831 0.60490960 0.59555924 1 0.418448 -0.000538 0.887989 0.0 0.38758 0.000242 0.9539 0.001 0.398594 -1e-05 0.937986 0.001 0.295947 0.379814 0.00048 0.96506 0.001
47
+ H H3 1 0.25644808 0.32105782 0.36946923 1 0.417806 0.000144 0.882972 0.001 0.377618 0.00094 0.964249 0.002 0.388859 0.000635 0.94759 0.002 0.301662 0.369688 0.001221 0.975962 0.002
48
+ H H4 1 0.74355518 0.67894284 0.63053227 1 0.417812 0.000145 0.882936 0.001 0.37763 0.00094 0.96422 0.002 0.388871 0.000635 0.947559 0.002 0.301675 0.369703 0.001221 0.975929 0.002
49
+ H H5 1 0.74206195 0.18507043 0.65541254 1 0.092904 -0.000217 0.954008 0.0 0.102482 -0.000109 1.017248 0.0 0.106128 -0.000147 1.014755 0.0 0.101448 0.099741 -6.8e-05 1.019228 0.0
50
+ H H6 1 0.25793661 0.81492935 0.34458652 1 0.092918 -0.00022 0.954018 0.0 0.102496 -0.000109 1.017255 0.0 0.10614 -0.000147 1.014764 0.0 0.101449 0.099754 -6.7e-05 1.019234 0.0
51
+ H H7 1 0.90019496 0.04329190 0.78213929 1 0.086981 1.1e-05 1.004096 0.0 0.095935 -1.5e-05 1.069266 0.0 0.098058 -1.2e-05 1.069998 0.0 0.092371 0.09438 -1.9e-05 1.068908 0.0
52
+ H H8 1 0.09980579 0.95670789 0.21786062 1 0.086975 2.5e-05 1.004097 0.0 0.095928 -1.5e-05 1.069266 0.0 0.098051 -1.2e-05 1.069998 0.0 0.092368 0.094371 -1.9e-05 1.068906 0.0
53
+ H H9 1 0.65405593 0.29552056 0.89896190 1 0.085733 5.5e-05 0.95465 0.0 0.097778 2.5e-05 1.015066 0.0 0.100639 1.8e-05 1.01433 0.0 0.095395 0.095717 2.8e-05 1.015709 0.0
54
+ H H10 1 0.34594359 0.70448184 0.10103795 1 0.085693 5.6e-05 0.954643 0.0 0.097733 2.5e-05 1.01507 0.0 0.100593 1.8e-05 1.014337 0.0 0.095363 0.095673 2.8e-05 1.015714 0.0
55
+ H H11 1 0.49864571 0.43536417 0.76850193 1 0.098584 -0.000398 0.965418 0.0 0.104348 -0.000402 1.035744 0.0 0.108005 -0.000414 1.033176 0.0 0.102596 0.1017 -0.000379 1.0376 0.0
56
+ H H12 1 0.50135092 0.56463647 0.23149854 1 0.098607 -0.000429 0.965396 0.0 0.104345 -0.000402 1.035758 0.0 0.107998 -0.000414 1.033194 0.0 0.102594 0.101698 -0.000379 1.037614 0.0
57
+ H H13 1 0.14631194 0.86995808 0.59967322 1 0.091983 -2.9e-05 0.931764 0.0 0.109762 9.8e-05 0.993658 0.0 0.110749 4.1e-05 0.992764 0.0 0.101841 0.108948 0.000161 0.994385 0.0
58
+ H H14 1 0.85368695 0.13004257 0.40032586 1 0.09198 -7e-06 0.93172 0.0 0.109753 9.8e-05 0.993619 0.0 0.11074 4.1e-05 0.992726 0.0 0.101833 0.108937 0.000161 0.994347 0.0
59
+ H H15 1 0.37841019 0.81322670 0.51929857 1 0.113989 -0.000302 0.938855 0.0 0.13068 -0.000286 1.001321 0.0 0.131975 -0.000324 1.000376 0.0 0.113078 0.129601 -0.000234 1.002149 0.0
60
+ H H16 1 0.62158866 0.18677395 0.48070200 1 0.11399 -0.000285 0.938841 0.0 0.130684 -0.000286 1.001302 0.0 0.131978 -0.000324 1.000356 0.0 0.113076 0.129604 -0.000234 1.002132 0.0
61
+ H H17 1 0.51207020 0.94928726 0.58733924 1 0.071872 2.6e-05 0.940437 0.0 0.090951 5.1e-05 1.005008 0.0 0.090935 4.5e-05 1.004986 0.0 0.095385 0.090954 6.1e-05 1.004966 0.0
62
+ H H18 1 0.48792867 0.05071339 0.41266058 1 0.071859 3.2e-05 0.940468 0.0 0.090938 5.1e-05 1.005032 0.0 0.090923 4.5e-05 1.00501 0.0 0.095375 0.090941 6.1e-05 1.00499 0.0
63
+ H H19 1 0.33532077 0.98782640 0.73669735 1 0.102046 -2e-06 0.999857 0.0 0.11218 1e-06 1.065047 0.0 0.114781 -5e-06 1.06454 0.0 0.101167 0.110357 7e-06 1.065442 0.0
64
+ H H20 1 0.66468031 0.01217426 0.26330257 1 0.10207 -1.7e-05 0.999841 0.0 0.112204 2e-06 1.065029 0.0 0.114806 -5e-06 1.064521 0.0 0.101171 0.110379 7e-06 1.065422 0.0
65
+ H H21 1 0.19767789 0.25920260 0.00689336 1 0.100059 2e-06 0.9984 0.0 0.109992 1.8e-05 1.064441 0.0 0.112646 8e-06 1.063883 0.0 0.098738 0.108148 3e-05 1.064857 0.0
66
+ H H22 1 0.80232541 0.74079806 0.99310666 1 0.100049 -0.0 0.998409 0.0 0.109982 1.8e-05 1.064443 0.0 0.112637 8e-06 1.063884 0.0 0.09872 0.10814 3e-05 1.06486 0.0
67
+ H H23 1 0.02630796 0.54117349 0.82293401 1 0.103705 -3.6e-05 0.934198 0.0 0.120654 6.1e-05 0.995709 0.0 0.120972 1.7e-05 0.996106 0.0 0.107955 0.120266 0.000115 0.995593 0.0
68
+ H H24 1 0.97369090 0.45882716 0.17706581 1 0.10374 -2.9e-05 0.934155 0.0 0.120683 6.1e-05 0.995674 0.0 0.121002 1.7e-05 0.996069 0.0 0.107958 0.120294 0.000115 0.995562 0.0
69
+ H H25 1 0.79924259 0.55919230 0.92090662 1 0.074054 8e-06 0.930122 0.0 0.094256 1.4e-05 0.990316 0.0 0.094546 1.3e-05 0.989894 0.0 0.095736 0.094017 1.9e-05 0.990604 0.0
70
+ H H26 1 0.20075595 0.44080748 0.07909319 1 0.074057 8e-06 0.930136 0.0 0.094259 1.5e-05 0.990326 0.0 0.094549 1.3e-05 0.989905 0.0 0.09574 0.094019 1.9e-05 0.990617 0.0
71
+ H H27 1 0.13405667 0.66104571 0.91067768 1 0.078195 -4e-06 0.967777 0.0 0.092754 8e-06 1.039443 0.0 0.092859 7e-06 1.040141 0.0 0.094262 0.092615 1e-05 1.038998 0.0
72
+ H H28 1 0.86594189 0.33895407 0.08932138 1 0.078183 1.2e-05 0.967789 0.0 0.092743 8e-06 1.039455 0.0 0.092847 7e-06 1.040154 0.0 0.094257 0.092604 1e-05 1.039009 0.0
73
+ C C29 1 0.01137521 0.40448314 0.63010118 1 0.667576 0.011338 3.863057 0.011 0.612307 0.019661 4.157622 0.017 0.648751 0.014564 4.148812 0.013 0.223232 0.586645 0.025286 4.16325 0.022
74
+ C C30 1 0.98862780 0.59551666 0.36989734 1 0.667506 0.011331 3.863231 0.011 0.612196 0.019662 4.157836 0.017 0.648639 0.014565 4.14903 0.013 0.223196 0.586535 0.025288 4.163462 0.022
75
+ C C31 1 0.11196055 0.31859258 0.70402595 1 -0.070264 -0.001918 3.765377 -0.001 -0.049965 -0.001406 4.003985 -0.001 -0.058044 -0.001865 4.025792 -0.001 -0.020379 -0.044861 -0.001175 3.989816 -0.001
76
+ C C32 1 0.88803577 0.68140720 0.29597376 1 -0.070244 -0.001959 3.765408 -0.001 -0.049884 -0.001405 4.003939 -0.001 -0.057962 -0.001869 4.025745 -0.001 -0.020335 -0.04478 -0.001175 3.989769 -0.001
77
+ C C33 1 0.94563449 0.20747352 0.70772712 1 -0.058876 0.002418 3.752056 0.002 -0.083147 0.002938 3.999988 0.003 -0.082077 0.002362 4.019298 0.002 -0.084932 -0.083822 0.004053 3.987181 0.003
78
+ C C34 1 0.05436627 0.79252626 0.29227278 1 -0.058892 0.002457 3.752043 0.002 -0.083175 0.002938 3.999953 0.003 -0.082105 0.002365 4.019261 0.002 -0.084933 -0.083852 0.004054 3.987143 0.003
79
+ C C35 1 0.03407572 0.12874882 0.77895428 1 -0.126995 -0.002035 3.749266 -0.001 -0.143239 -0.001251 3.993141 -0.001 -0.147305 -0.001571 4.013855 -0.001 -0.097034 -0.140522 -0.001315 3.979224 -0.001
80
+ C C36 1 0.96592314 0.87125183 0.22104555 1 -0.126957 -0.002124 3.749229 -0.001 -0.143144 -0.00125 3.993149 -0.001 -0.147205 -0.001575 4.013864 -0.001 -0.096992 -0.140426 -0.001315 3.979226 -0.001
81
+ C C37 1 0.28736761 0.15913425 0.84991259 1 0.076399 0.00234 3.761131 0.002 0.094545 0.002837 3.985574 0.002 0.096164 0.002304 4.008306 0.002 -0.00317 0.093397 0.003962 3.970175 0.003
82
+ C C38 1 0.71263721 0.84086468 0.15008898 1 0.076428 0.002368 3.761056 0.002 0.094396 0.002837 3.98573 0.002 0.096001 0.002306 4.008487 0.002 -0.003183 0.093247 0.003963 3.970332 0.003
83
+ C C39 1 0.45251398 0.27135203 0.84588264 1 -0.124959 -0.002019 3.758246 -0.001 -0.14064 -0.001153 4.004982 -0.001 -0.145185 -0.001513 4.026576 -0.001 -0.093287 -0.137634 -0.00111 3.990505 -0.001
84
+ C C40 1 0.54748196 0.72864687 0.15411928 1 -0.124903 -0.002076 3.758165 -0.001 -0.140516 -0.001152 4.004923 -0.001 -0.145056 -0.001518 4.026519 -0.001 -0.093268 -0.137513 -0.00111 3.990454 -0.001
85
+ C C41 1 0.36765259 0.34955183 0.77355904 1 -0.069393 0.002123 3.758535 0.002 -0.097342 0.002329 4.015648 0.002 -0.096052 0.001917 4.035076 0.002 -0.087707 -0.098161 0.00319 4.002725 0.003
86
+ C C42 1 0.63234595 0.65044795 0.22644077 1 -0.069451 0.002216 3.758608 0.002 -0.097404 0.002325 4.015702 0.002 -0.096114 0.001922 4.03513 0.002 -0.08772 -0.098221 0.00319 4.002775 0.003
87
+ C C43 1 0.37811601 0.86211950 0.58903786 1 -0.073318 7.6e-05 3.614164 0.0 -0.169205 0.000233 3.870162 0.0 -0.162494 0.000112 3.87422 0.0 -0.134436 -0.173597 0.000363 3.867376 0.0
88
+ C C44 1 0.62188065 0.13788114 0.41096187 1 -0.073353 7e-06 3.614054 0.0 -0.169209 0.000232 3.870044 0.0 -0.162498 0.000112 3.874102 0.0 -0.13445 -0.173602 0.000363 3.867263 0.0
89
+ C C45 1 0.52626982 0.83297969 0.76378044 1 0.186531 6.6e-05 3.807585 0.0 0.167326 9.8e-05 4.076652 0.0 0.177801 6.9e-05 4.089516 0.0 0.076186 0.160005 0.000134 4.06808 0.0
90
+ C C46 1 0.47372903 0.16702096 0.23622013 1 0.186639 1.4e-05 3.807466 0.0 0.167432 9.7e-05 4.076571 0.0 0.177908 6.5e-05 4.089431 0.0 0.076247 0.160113 0.000134 4.067987 0.0
91
+ C C47 1 0.43022052 0.93257485 0.79320686 1 -0.247141 2e-06 3.784003 0.0 -0.275705 7.9e-05 4.045965 0.0 -0.280482 3.9e-05 4.064388 0.0 -0.118008 -0.27241 0.00012 4.033582 0.0
92
+ C C48 1 0.56977832 0.06742580 0.20679371 1 -0.247216 8.7e-05 3.784023 0.0 -0.275785 7.8e-05 4.045974 0.0 -0.280561 4.3e-05 4.064394 0.0 -0.118035 -0.272495 0.00012 4.033579 0.0
93
+ C C49 1 0.46113949 0.96841127 0.89632206 1 0.044018 0.000166 3.775762 0.0 0.048429 0.000254 4.020567 0.0 0.048515 0.000185 4.044044 0.0 -0.009856 0.048341 0.000376 4.004655 0.0
94
+ C C50 1 0.53885716 0.03158937 0.10367767 1 0.04395 0.000178 3.775781 0.0 0.048415 0.000254 4.020524 0.0 0.048501 0.000184 4.043999 0.0 -0.009865 0.048337 0.000376 4.00459 0.0
95
+ C C51 1 0.38510211 0.07589036 0.92605368 1 -0.033915 4.6e-05 3.685853 0.0 -0.031155 0.000185 3.925729 0.0 -0.031495 6.7e-05 3.947054 0.0 -0.007935 -0.030854 0.000321 3.911195 0.0
96
+ C C52 1 0.61490049 0.92410856 0.07394780 1 -0.033866 1e-05 3.685733 0.0 -0.031083 0.000184 3.925634 0.0 -0.031418 7e-05 3.946961 0.0 -0.007912 -0.030782 0.000321 3.911096 0.0
97
+ C C53 1 0.41512685 0.10620986 0.02932951 1 0.038409 7.1e-05 3.783419 0.0 0.04343 0.000163 4.027619 0.0 0.043618 0.00012 4.051027 0.0 -0.012501 0.043311 0.00025 4.011705 0.0
98
+ C C54 1 0.58487169 0.89378992 0.97067030 1 0.038336 8.9e-05 3.783469 0.0 0.043397 0.000164 4.027649 0.0 0.043584 0.000119 4.051055 0.0 -0.012519 0.043277 0.00025 4.011743 0.0
99
+ C C55 1 0.30761301 0.20720271 0.06279767 1 -0.253675 -3.1e-05 3.792746 0.0 -0.282844 2.3e-05 4.053851 0.0 -0.287969 -1e-06 4.073543 0.0 -0.11961 -0.279273 3.8e-05 4.040474 0.0
100
+ C C56 1 0.69238774 0.79279707 0.93720223 1 -0.253665 2.2e-05 3.792776 0.0 -0.282846 2.2e-05 4.053857 0.0 -0.287969 1e-06 4.07355 0.0 -0.119606 -0.279267 3.8e-05 4.040484 0.0
101
+ C C57 1 0.66941473 0.76307445 0.83724530 1 0.179625 1.7e-05 3.824174 0.0 0.163839 4.3e-05 4.092301 0.0 0.1732 3.3e-05 4.106741 0.0 0.073784 0.157328 6.8e-05 4.082636 0.0
102
+ C C58 1 0.33058157 0.23692533 0.16275516 1 0.179602 4.6e-05 3.824116 0.0 0.163812 4.4e-05 4.09227 0.0 0.173182 3.3e-05 4.106709 0.0 0.073766 0.157306 6.8e-05 4.082593 0.0
103
+ C C59 1 0.94344284 0.60469908 0.86840418 1 -0.071249 6e-05 3.628553 0.0 -0.163172 0.000103 3.884075 0.0 -0.156384 6.9e-05 3.888481 0.0 -0.137334 -0.167534 0.000141 3.88097 0.0
104
+ C C60 1 0.05655570 0.39530070 0.13159563 1 -0.071305 2.2e-05 3.628581 0.0 -0.163218 0.000103 3.884078 0.0 -0.156421 6.9e-05 3.888489 0.0 -0.137354 -0.167582 0.000141 3.880978 0.0
105
+ O O61 1 0.19569274 0.49799902 0.61829815 1 -0.68539 0.023991 2.039159 0.01 -0.617696 0.031575 2.293656 0.015 -0.645124 0.028217 2.276911 0.012 -0.31408 -0.597571 0.034744 2.304722 0.017
106
+ O O62 1 0.80430550 0.50199989 0.38170090 1 -0.685407 0.023995 2.039177 0.01 -0.617709 0.031578 2.2937 0.015 -0.645136 0.02822 2.276953 0.012 -0.314107 -0.597587 0.034748 2.304767 0.017
107
+ O O63 1 0.18724772 0.35387310 0.42822701 1 -0.835208 0.031428 1.907308 0.02 -0.776676 0.040147 2.118696 0.025 -0.800589 0.036004 2.083983 0.021 -0.571776 -0.758654 0.044072 2.142663 0.028
108
+ O O64 1 0.81275298 0.64612668 0.57177513 1 -0.83519 0.031424 1.907314 0.02 -0.776641 0.040147 2.118697 0.025 -0.800553 0.036004 2.083989 0.021 -0.571768 -0.758618 0.044071 2.142662 0.028
109
+ O O65 1 0.74675922 0.38234064 0.58498676 1 -0.63755 0.034666 2.038324 0.023 -0.57431 0.042933 2.302059 0.028 -0.604017 0.037863 2.290093 0.024 -0.301116 -0.552768 0.048277 2.309882 0.033
110
+ O O66 1 0.25324318 0.61765741 0.41501024 1 -0.637507 0.034666 2.038426 0.023 -0.574253 0.042934 2.302192 0.028 -0.603958 0.037863 2.290228 0.024 -0.301095 -0.552715 0.048277 2.310013 0.033
111
+ O O67 1 0.50799335 0.79443758 0.66693249 1 -0.234931 -0.000161 2.40376 0.0 -0.15118 3e-06 2.637847 0.0 -0.169318 -0.000103 2.640161 0.0 -0.173764 -0.138545 0.000124 2.635992 0.0
112
+ O O68 1 0.49200519 0.20556220 0.33306732 1 -0.234892 -0.000153 2.403662 0.0 -0.151181 3e-06 2.63779 0.0 -0.169316 -0.000103 2.6401 0.0 -0.173754 -0.138549 0.000124 2.635933 0.0
113
+ O O69 1 0.77700488 0.67114739 0.79892968 1 -0.234956 -0.000182 2.370762 0.0 -0.158438 -0.000137 2.608997 0.0 -0.175342 -0.00018 2.610967 0.0 -0.17968 -0.146782 -8.2e-05 2.607454 0.0
114
+ O O70 1 0.22299399 0.32885326 0.20107015 1 -0.234927 -0.000169 2.370751 0.0 -0.158402 -0.000138 2.608974 0.0 -0.175325 -0.00018 2.610957 0.0 -0.179673 -0.146749 -8.2e-05 2.607431 0.0
qmof_database/relaxed_structures/qmof-0b3e7a7.cif ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH5C5N6O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.34570245
5
+ _cell_length_b 5.41565797
6
+ _cell_length_c 25.69366756
7
+ _cell_angle_alpha 92.34298043
8
+ _cell_angle_beta 90.00064518
9
+ _cell_angle_gamma 89.99943607
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH5C5N6O
12
+ _chemical_formula_sum 'Cu4 H20 C20 N24 O4'
13
+ _cell_volume 743.22257524
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Cu Cu0 1 0.80246314 0.14390734 0.71044699 1 0 0.617026 0.465013 0 2.574688 0
34
+ Cu Cu1 1 0.69754096 0.64393379 0.21045378 1 0 0.616996 0.464967 0 2.574891 0
35
+ Cu Cu2 1 0.19753687 0.85605613 0.28955042 1 0 0.617054 0.465058 0 2.574878 0
36
+ Cu Cu3 1 0.30246280 0.35605425 0.78955194 1 0 0.617002 0.464991 0 2.57476 0
37
+ H H4 1 0.79110560 0.55048688 0.62703666 1 0 0.120175 0.097607 0 1.034807 0
38
+ H H5 1 0.70887763 0.05050224 0.12703798 1 0 0.120153 0.097553 0 1.034898 0
39
+ H H6 1 0.20888506 0.44949887 0.37296243 1 0 0.12019 0.097614 0 1.034838 0
40
+ H H7 1 0.29112426 0.94950944 0.87296203 1 0 0.120146 0.097502 0 1.034884 0
41
+ H H8 1 0.27535391 0.98451564 0.66772589 1 0 0.114859 0.088282 0 1.052364 0
42
+ H H9 1 0.22466530 0.48452914 0.16772918 1 0 0.114816 0.088282 0 1.052453 0
43
+ H H10 1 0.72464984 0.01546253 0.33227043 1 0 0.114883 0.088371 0 1.052447 0
44
+ H H11 1 0.77535529 0.51546588 0.83227035 1 0 0.114854 0.088335 0 1.05245 0
45
+ H H12 1 0.55744634 0.08602497 0.59448354 1 0 0.118191 0.100623 0 1.022145 0
46
+ H H13 1 0.94256078 0.58602096 0.09448406 1 0 0.118189 0.100609 0 1.022253 0
47
+ H H14 1 0.44256490 0.91398482 0.40551607 1 0 0.11815 0.100566 0 1.022248 0
48
+ H H15 1 0.05745794 0.41398517 0.90551592 1 0 0.118194 0.100615 0 1.022146 0
49
+ H H16 1 0.20510741 0.92292767 0.48824424 1 0 0.29723 0.317653 0 0.983219 0
50
+ H H17 1 0.29488472 0.42294242 0.98824467 1 0 0.297233 0.31765 0 0.983234 0
51
+ H H18 1 0.79489447 0.07705813 0.51175563 1 0 0.29723 0.31762 0 0.983197 0
52
+ H H19 1 0.70512278 0.57707490 0.01175693 1 0 0.297238 0.317609 0 0.983241 0
53
+ H H20 1 0.39835608 0.68042052 0.51009336 1 0 0.304676 0.297245 0 1.000087 0
54
+ H H21 1 0.10162496 0.18043285 0.01008939 1 0 0.304746 0.297318 0 1.000076 0
55
+ H H22 1 0.60164580 0.31958373 0.48990622 1 0 0.304689 0.297251 0 1.000073 0
56
+ H H23 1 0.89837131 0.81958054 0.98990869 1 0 0.304703 0.297232 0 1.00004 0
57
+ C C24 1 0.12594583 0.50701825 0.58086946 1 0 0.115504 0.065064 0 3.97689 0
58
+ C C25 1 0.37403366 0.00702667 0.08087343 1 0 0.115506 0.065075 0 3.976877 0
59
+ C C26 1 0.87404670 0.49298030 0.41912776 1 0 0.115499 0.065045 0 3.976844 0
60
+ C C27 1 0.62596448 0.99298716 0.91913127 1 0 0.115568 0.065351 0 3.976826 0
61
+ C C28 1 0.96292245 0.44605333 0.62074165 1 0 0.05209 0.033953 0 3.874346 0
62
+ C C29 1 0.53706583 0.94607938 0.12074733 1 0 0.05215 0.034077 0 3.874519 0
63
+ C C30 1 0.03707382 0.55393773 0.37925397 1 0 0.052132 0.033993 0 3.874399 0
64
+ C C31 1 0.46293418 0.05395112 0.87925785 1 0 0.052184 0.034133 0 3.874168 0
65
+ C C32 1 0.22882467 0.13385433 0.64232576 1 0 0.04495 0.04497 0 3.917095 0
66
+ C C33 1 0.27117967 0.63387061 0.14232915 1 0 0.045143 0.045157 0 3.917227 0
67
+ C C34 1 0.77117347 0.86613873 0.35767220 1 0 0.045012 0.044872 0 3.917364 0
68
+ C C35 1 0.72883531 0.36613739 0.85767123 1 0 0.045105 0.045021 0 3.917013 0
69
+ C C36 1 0.38801459 0.19438798 0.60185393 1 0 0.047474 0.047656 0 3.943782 0
70
+ C C37 1 0.11198674 0.69438155 0.10185413 1 0 0.04746 0.047612 0 3.943938 0
71
+ C C38 1 0.61199103 0.80561997 0.39814568 1 0 0.047522 0.047738 0 3.943824 0
72
+ C C39 1 0.88802076 0.30563026 0.89814783 1 0 0.047492 0.047699 0 3.943713 0
73
+ C C40 1 0.06280521 0.71951477 0.54745795 1 0 0.236969 0.503693 0 4.173479 0
74
+ C C41 1 0.43716644 0.21950553 0.04745533 1 0 0.236967 0.503688 0 4.173773 0
75
+ C C42 1 0.93718357 0.28049695 0.45254284 1 0 0.237024 0.503752 0 4.173784 0
76
+ C C43 1 0.56283357 0.78049664 0.95254074 1 0 0.236967 0.503523 0 4.174064 0
77
+ N N44 1 0.57180614 0.42305104 0.73368394 1 0 -0.352268 -0.511105 0 3.399675 0
78
+ N N45 1 0.92819844 0.92307129 0.23368612 1 0 -0.352388 -0.511175 0 3.399675 0
79
+ N N46 1 0.42819575 0.57692175 0.26631469 1 0 -0.352293 -0.511095 0 3.399753 0
80
+ N N47 1 0.07181092 0.07692193 0.76631418 1 0 -0.352221 -0.511077 0 3.39951 0
81
+ N N48 1 0.60390711 0.62906630 0.71946380 1 0 0.071426 0.434041 0 4.41036 0
82
+ N N49 1 0.89609205 0.12909664 0.21946715 1 0 0.071473 0.434172 0 4.410136 0
83
+ N N50 1 0.39607419 0.37090091 0.28053441 1 0 0.071538 0.434308 0 4.409971 0
84
+ N N51 1 0.10392854 0.87090048 0.78053628 1 0 0.071468 0.434257 0 4.409827 0
85
+ N N52 1 0.62653879 0.82976585 0.70393550 1 0 -0.284341 -0.432445 0 3.162419 0
86
+ N N53 1 0.87347243 0.32979268 0.20393840 1 0 -0.28428 -0.432514 0 3.162545 0
87
+ N N54 1 0.37344626 0.17020137 0.29606271 1 0 -0.284426 -0.432724 0 3.162367 0
88
+ N N55 1 0.12655003 0.67020450 0.79606581 1 0 -0.284384 -0.432653 0 3.162301 0
89
+ N N56 1 0.33854497 0.38089974 0.57072914 1 0 -0.29497 -0.233752 0 3.297356 0
90
+ N N57 1 0.16143208 0.88090594 0.07073185 1 0 -0.295026 -0.233779 0 3.297372 0
91
+ N N58 1 0.66144943 0.61910647 0.42927202 1 0 -0.295034 -0.233773 0 3.297134 0
92
+ N N59 1 0.83856232 0.11911334 0.92927132 1 0 -0.295093 -0.233961 0 3.2974 0
93
+ N N60 1 0.01295000 0.25688415 0.65175082 1 0 -0.345209 -0.194192 0 3.647446 0
94
+ N N61 1 0.48704433 0.75690569 0.15175313 1 0 -0.345294 -0.194334 0 3.647812 0
95
+ N N62 1 0.98704253 0.74310702 0.34824636 1 0 -0.345283 -0.194192 0 3.647682 0
96
+ N N63 1 0.51296317 0.24310585 0.84824494 1 0 -0.345361 -0.19436 0 3.647626 0
97
+ N N64 1 0.23562121 0.77771063 0.51257883 1 0 -0.559395 -0.607811 0 3.37661 0
98
+ N N65 1 0.26434779 0.27772714 0.01257755 1 0 -0.559421 -0.607849 0 3.376972 0
99
+ N N66 1 0.76437319 0.22228443 0.48742148 1 0 -0.559418 -0.607782 0 3.376802 0
100
+ N N67 1 0.73563726 0.72228995 0.98742055 1 0 -0.559388 -0.60766 0 3.377031 0
101
+ O O68 1 0.85783039 0.83063816 0.55356659 1 0 -0.304395 -0.516495 0 2.168216 0
102
+ O O69 1 0.64211949 0.33065623 0.05357130 1 0 -0.304422 -0.516543 0 2.168387 0
103
+ O O70 1 0.14214718 0.16935318 0.44643331 1 0 -0.30446 -0.516602 0 2.168362 0
104
+ O O71 1 0.35785620 0.66937796 0.94643391 1 0 -0.304474 -0.516545 0 2.168243 0
qmof_database/relaxed_structures/qmof-128cc83.cif ADDED
@@ -0,0 +1,245 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3MoH16C20S7IN4O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.39463477
5
+ _cell_length_b 19.28505556
6
+ _cell_length_c 19.82653900
7
+ _cell_angle_alpha 89.99999989
8
+ _cell_angle_beta 90.00011846
9
+ _cell_angle_gamma 90.49653263
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3MoH16C20S7IN4O
12
+ _chemical_formula_sum 'Cu12 Mo4 H64 C80 S28 I4 N16 O4'
13
+ _cell_volume 3974.30075633
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.75386327 0.87064736 0.25850796 1 0.599094 0 0.462241 0.32315 0 2.844367 0
35
+ Cu Cu1 1 0.24613530 0.62935222 0.75850720 1 0.599114 0 0.462175 0.323041 0 2.84441 0
36
+ Cu Cu2 1 0.24613687 0.12935258 0.74149213 1 0.599104 0 0.462218 0.323117 0 2.84429 0
37
+ Cu Cu3 1 0.75386386 0.37064669 0.24149288 1 0.599071 0 0.462182 0.323024 0 2.844393 0
38
+ Cu Cu4 1 0.77503253 0.88664598 0.44161254 1 0.599058 0 0.460366 0.315117 0 2.842925 0
39
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40
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204
+ S S170 1 0.16792543 0.99943418 0.56764127 1 -0.703587 0 -0.430515 -0.568529 0 2.908128 0
205
+ S S171 1 0.83207625 0.50056643 0.06764261 1 -0.703785 0 -0.430542 -0.568567 0 2.908235 0
206
+ S S172 1 0.90523265 0.74841087 0.95754684 1 0.076468 0 0.048727 0.018403 0 2.815031 0
207
+ S S173 1 0.09476867 0.75159079 0.45754486 1 0.076203 0 0.048705 0.018346 0 2.814843 0
208
+ S S174 1 0.09476751 0.25159012 0.04245476 1 0.07638 0 0.048719 0.018369 0 2.814978 0
209
+ S S175 1 0.90523248 0.24841123 0.54245573 1 0.07631 0 0.048725 0.018372 0 2.815058 0
210
+ S S176 1 0.86061857 0.64583392 0.95683262 1 0.138384 0 0.076519 0.07086 0 2.91978 0
211
+ S S177 1 0.13938085 0.85416878 0.45683321 1 0.138544 0 0.076527 0.070903 0 2.919658 0
212
+ S S178 1 0.13938063 0.35416707 0.04316848 1 0.138382 0 0.07651 0.070873 0 2.919706 0
213
+ S S179 1 0.86062033 0.14583427 0.54317041 1 0.138436 0 0.076517 0.070907 0 2.919782 0
214
+ S S180 1 0.13008873 0.81091049 0.26415157 1 0.144504 0 0.064485 0.05011 0 2.948656 0
215
+ S S181 1 0.86991079 0.68908805 0.76414947 1 0.144456 0 0.064491 0.05012 0 2.948763 0
216
+ S S182 1 0.86991240 0.18909049 0.73585003 1 0.144472 0 0.064469 0.050109 0 2.948683 0
217
+ S S183 1 0.13008832 0.31090878 0.23585011 1 0.144486 0 0.064492 0.050135 0 2.948722 0
218
+ S S184 1 0.09976696 0.70737079 0.25333171 1 0.086202 0 0.044822 0.016508 0 2.766051 0
219
+ S S185 1 0.90023444 0.79262723 0.75332713 1 0.086387 0 0.04484 0.016551 0 2.766059 0
220
+ S S186 1 0.90023321 0.29263019 0.74666888 1 0.086251 0 0.044808 0.016461 0 2.766042 0
221
+ S S187 1 0.09976755 0.20736908 0.24666792 1 0.086208 0 0.044803 0.016485 0 2.766093 0
222
+ I I188 1 0.52680586 0.11196000 0.35195834 1 -0.512459 0 -0.293261 -0.42133 0 1.424866 0
223
+ I I189 1 0.47319532 0.38803979 0.85195783 1 -0.512429 0 -0.293251 -0.421314 0 1.424844 0
224
+ I I190 1 0.47319524 0.88803994 0.64804175 1 -0.512422 0 -0.293264 -0.421328 0 1.424817 0
225
+ I I191 1 0.52680482 0.61196016 0.14804226 1 -0.512432 0 -0.293256 -0.421324 0 1.424821 0
226
+ N N192 1 0.82514364 0.82691210 0.17095313 1 -1.222133 0 -0.355821 -0.2161 0 3.603179 0
227
+ N N193 1 0.17485265 0.67308696 0.67095078 1 -1.22202 0 -0.355668 -0.215932 0 3.602962 0
228
+ N N194 1 0.17485650 0.17308784 0.82904847 1 -1.22209 0 -0.355775 -0.216064 0 3.603108 0
229
+ N N195 1 0.82514650 0.32691143 0.32904880 1 -1.222039 0 -0.355697 -0.215901 0 3.603057 0
230
+ N N196 1 0.42340100 0.62571911 0.94167341 1 -1.193243 0 -0.356187 -0.217422 0 3.608231 0
231
+ N N197 1 0.57659833 0.87428255 0.44167145 1 -1.192689 0 -0.356259 -0.217495 0 3.608243 0
232
+ N N198 1 0.57660013 0.37428187 0.05832718 1 -1.192807 0 -0.356233 -0.217532 0 3.608369 0
233
+ N N199 1 0.42340285 0.12572050 0.55832561 1 -1.193134 0 -0.356121 -0.21736 0 3.608168 0
234
+ N N200 1 0.56330378 0.84987782 0.25955140 1 -1.247747 0 -0.363117 -0.205734 0 3.61668 0
235
+ N N201 1 0.43669668 0.65012020 0.75955237 1 -1.247828 0 -0.363103 -0.205722 0 3.61685 0
236
+ N N202 1 0.43670019 0.15012107 0.74044818 1 -1.248386 0 -0.363066 -0.205641 0 3.616777 0
237
+ N N203 1 0.56330150 0.34987820 0.24044721 1 -1.248384 0 -0.363164 -0.205767 0 3.616861 0
238
+ N N204 1 0.17357858 0.64704988 0.03430260 1 -1.231984 0 -0.363025 -0.213677 0 3.637893 0
239
+ N N205 1 0.82641908 0.85294866 0.53429995 1 -1.232086 0 -0.363109 -0.21374 0 3.637807 0
240
+ N N206 1 0.82642158 0.35295058 0.96569799 1 -1.231972 0 -0.363048 -0.213636 0 3.637812 0
241
+ N N207 1 0.17358008 0.14705025 0.46569711 1 -1.232008 0 -0.363034 -0.213683 0 3.637915 0
242
+ O O208 1 0.07079395 0.95767667 0.32819902 1 -0.855922 0 -0.529851 -0.566836 0 1.876623 0
243
+ O O209 1 0.92920776 0.54232239 0.82820052 1 -0.855907 0 -0.529841 -0.566842 0 1.876698 0
244
+ O O210 1 0.92920713 0.04232223 0.67179955 1 -0.855898 0 -0.529828 -0.566813 0 1.876599 0
245
+ O O211 1 0.07079333 0.45767704 0.17180057 1 -0.855921 0 -0.529854 -0.566849 0 1.87667 0
qmof_database/relaxed_structures/qmof-12c8a37.cif ADDED
@@ -0,0 +1,337 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H31C27N3O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.17068112
5
+ _cell_length_b 13.91580587
6
+ _cell_length_c 22.46390488
7
+ _cell_angle_alpha 90.00013226
8
+ _cell_angle_beta 89.99985038
9
+ _cell_angle_gamma 89.99993842
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H31C27N3O13
12
+ _chemical_formula_sum 'Zn8 H124 C108 N12 O52'
13
+ _cell_volume 3491.99222060
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 0.36877638 0.85812758 0.34621890 1 1.316907 0 0.679878 0.933383 0 2.225235 0
35
+ Zn Zn1 1 0.13122512 0.14187257 0.84621843 1 1.316894 0 0.679879 0.933394 0 2.225223 0
36
+ Zn Zn2 1 0.86877298 0.64187384 0.65378205 1 1.316956 0 0.679902 0.933408 0 2.225216 0
37
+ Zn Zn3 1 0.63122317 0.35812803 0.15378122 1 1.316918 0 0.679908 0.933427 0 2.225152 0
38
+ Zn Zn4 1 0.13517078 0.97791826 0.44042315 1 1.426521 0 0.697852 1.012327 0 2.293735 0
39
+ Zn Zn5 1 0.36482933 0.02208224 0.94042355 1 1.426537 0 0.697835 1.012297 0 2.293721 0
40
+ Zn Zn6 1 0.63517072 0.52208408 0.55957587 1 1.426556 0 0.69783 1.012266 0 2.293742 0
41
+ Zn Zn7 1 0.86483219 0.47791601 0.05957669 1 1.426426 0 0.697826 1.012243 0 2.293812 0
42
+ H H8 1 0.85328403 0.47245600 0.43042673 1 0.093208 0 0.107836 0.121919 0 1.010626 0
43
+ H H9 1 0.64671872 0.52754474 0.93042502 1 0.093194 0 0.107812 0.12194 0 1.010607 0
44
+ H H10 1 0.35328311 0.02754585 0.56957396 1 0.093159 0 0.107816 0.121918 0 1.010607 0
45
+ H H11 1 0.14671358 0.97245255 0.06957355 1 0.09344 0 0.107838 0.121935 0 1.010586 0
46
+ H H12 1 0.09491150 0.62639977 0.31344990 1 0.113504 0 0.110401 0.130012 0 1.014419 0
47
+ H H13 1 0.40509197 0.37360026 0.81344941 1 0.113527 0 0.11043 0.130012 0 1.014399 0
48
+ H H14 1 0.59490940 0.87360117 0.68655007 1 0.113485 0 0.110423 0.13002 0 1.014338 0
49
+ H H15 1 0.90508926 0.12640011 0.18655122 1 0.113386 0 0.110416 0.13002 0 1.014422 0
50
+ H H16 1 0.03607032 0.72503689 0.49227644 1 0.137658 0 0.110224 0.120782 0 1.033631 0
51
+ H H17 1 0.46393041 0.27496237 0.99227707 1 0.137694 0 0.110251 0.120856 0 1.033565 0
52
+ H H18 1 0.53606930 0.77496194 0.50772360 1 0.137678 0 0.110207 0.120788 0 1.033648 0
53
+ H H19 1 0.96393031 0.22503795 0.00772393 1 0.137699 0 0.110224 0.120822 0 1.033587 0
54
+ H H20 1 0.09916747 0.46875235 0.28137878 1 0.071077 0 0.102703 0.070628 0 0.99372 0
55
+ H H21 1 0.40083169 0.53124756 0.78137718 1 0.071081 0 0.102705 0.070659 0 0.993699 0
56
+ H H22 1 0.59916656 0.03124972 0.71862091 1 0.071105 0 0.102696 0.070626 0 0.993721 0
57
+ H H23 1 0.90083104 0.96875168 0.21862150 1 0.071058 0 0.102725 0.070665 0 0.993715 0
58
+ H H24 1 0.98413415 0.53380957 0.24343516 1 0.08237 0 0.106765 0.084587 0 1.008557 0
59
+ H H25 1 0.51586690 0.46619120 0.74343397 1 0.082365 0 0.106746 0.084564 0 1.008568 0
60
+ H H26 1 0.48413525 0.96619174 0.75656519 1 0.082379 0 0.106743 0.08455 0 1.008655 0
61
+ H H27 1 0.01586404 0.03381023 0.25656449 1 0.082361 0 0.106733 0.084539 0 1.008665 0
62
+ H H28 1 0.86472437 0.37914232 0.23585007 1 0.118733 0 0.115591 0.101053 0 0.975797 0
63
+ H H29 1 0.63527493 0.62085986 0.73584850 1 0.118749 0 0.115582 0.101034 0 0.975814 0
64
+ H H30 1 0.36472499 0.12085952 0.76415106 1 0.118743 0 0.115591 0.101035 0 0.975815 0
65
+ H H31 1 0.13527426 0.87914248 0.26415008 1 0.11876 0 0.115601 0.101099 0 0.975739 0
66
+ H H32 1 0.99844954 0.38008428 0.19359553 1 0.070203 0 0.106611 0.081336 0 1.001657 0
67
+ H H33 1 0.50154998 0.61991702 0.69359369 1 0.07031 0 0.106603 0.081329 0 1.001694 0
68
+ H H34 1 0.49844994 0.11991673 0.80640498 1 0.070185 0 0.10659 0.081313 0 1.001645 0
69
+ H H35 1 0.00154909 0.88008399 0.30640461 1 0.070214 0 0.1066 0.081332 0 1.001658 0
70
+ H H36 1 0.05893906 0.14190971 0.32218670 1 0.091719 0 0.114343 0.137434 0 0.993549 0
71
+ H H37 1 0.44105720 0.85809035 0.82218641 1 0.091742 0 0.114298 0.137371 0 0.993568 0
72
+ H H38 1 0.55894330 0.35809096 0.67781304 1 0.092188 0 0.114318 0.13739 0 0.993493 0
73
+ H H39 1 0.94105720 0.64190957 0.17781355 1 0.09174 0 0.114301 0.137381 0 0.993591 0
74
+ H H40 1 0.42559009 0.14537744 0.26224631 1 0.114419 0 0.107875 0.121784 0 1.010308 0
75
+ H H41 1 0.07440470 0.85462096 0.76224738 1 0.114343 0 0.107853 0.121775 0 1.0103 0
76
+ H H42 1 0.92559491 0.35461860 0.73775385 1 0.114709 0 0.107825 0.121749 0 1.010287 0
77
+ H H43 1 0.57440617 0.64538071 0.23775484 1 0.114709 0 0.107824 0.121753 0 1.0103 0
78
+ H H44 1 0.19188095 0.37660157 0.21394692 1 0.114908 0 0.105417 0.120624 0 1.042054 0
79
+ H H45 1 0.30811588 0.62339736 0.71394780 1 0.114946 0 0.10547 0.120727 0 1.042092 0
80
+ H H46 1 0.69188045 0.12339754 0.78605309 1 0.114926 0 0.105429 0.120687 0 1.042041 0
81
+ H H47 1 0.80811769 0.87660411 0.28605233 1 0.114903 0 0.105459 0.120741 0 1.042091 0
82
+ H H48 1 0.94165895 0.82961094 0.40450668 1 0.091412 0 0.116821 0.034849 0 1.062365 0
83
+ H H49 1 0.55834214 0.17039115 0.90450680 1 0.091369 0 0.116825 0.034846 0 1.062401 0
84
+ H H50 1 0.44165681 0.67039113 0.59549461 1 0.091331 0 0.116805 0.034783 0 1.062406 0
85
+ H H51 1 0.05834422 0.32960952 0.09549339 1 0.091368 0 0.116808 0.034815 0 1.062397 0
86
+ H H52 1 0.78209847 0.74076527 0.40073489 1 0.061697 0 0.104379 0.119151 0 1.007775 0
87
+ H H53 1 0.71790175 0.25923465 0.90073493 1 0.061695 0 0.104372 0.119149 0 1.007759 0
88
+ H H54 1 0.28209620 0.75923478 0.59926750 1 0.061901 0 0.10438 0.119145 0 1.007785 0
89
+ H H55 1 0.21790393 0.24076588 0.09926594 1 0.061931 0 0.104382 0.119146 0 1.007788 0
90
+ H H56 1 0.63743668 0.79219824 0.41218940 1 0.095949 0 0.109734 0.135339 0 1.009684 0
91
+ H H57 1 0.86256258 0.20780244 0.91218784 1 0.096165 0 0.109727 0.135339 0 1.009656 0
92
+ H H58 1 0.13743454 0.70780266 0.58781318 1 0.096133 0 0.109752 0.135346 0 1.009568 0
93
+ H H59 1 0.36256654 0.29219724 0.08781196 1 0.096133 0 0.109757 0.13536 0 1.00953 0
94
+ H H60 1 0.72529779 0.75517567 0.47450885 1 0.087813 0 0.101694 0.129444 0 1.003307 0
95
+ H H61 1 0.77470293 0.24482453 0.97450790 1 0.08783 0 0.101674 0.129455 0 1.003289 0
96
+ H H62 1 0.22529682 0.74482444 0.52549362 1 0.08789 0 0.10167 0.129446 0 1.003377 0
97
+ H H63 1 0.27470280 0.25517595 0.02549290 1 0.087854 0 0.101658 0.129435 0 1.003377 0
98
+ H H64 1 0.68153930 0.95364429 0.49777924 1 0.041477 0 0.096442 0.105693 0 1.019975 0
99
+ H H65 1 0.81846130 0.04635527 0.99777706 1 0.041558 0 0.096444 0.105673 0 1.020003 0
100
+ H H66 1 0.18153961 0.54635513 0.50222373 1 0.041557 0 0.096463 0.105683 0 1.020005 0
101
+ H H67 1 0.31846371 0.45364445 0.00222324 1 0.041564 0 0.096438 0.105641 0 1.020011 0
102
+ H H68 1 0.62599498 0.96533304 0.42319118 1 0.112293 0 0.110698 0.141919 0 0.994577 0
103
+ H H69 1 0.87400512 0.03466696 0.92318891 1 0.112268 0 0.110696 0.141953 0 0.994529 0
104
+ H H70 1 0.12599312 0.53466715 0.57681142 1 0.112235 0 0.110686 0.141931 0 0.994599 0
105
+ H H71 1 0.37400801 0.46533272 0.07681087 1 0.112216 0 0.110703 0.141941 0 0.99463 0
106
+ H H72 1 0.75823010 0.02957335 0.44536244 1 0.07882 0 0.108336 0.12466 0 1.005529 0
107
+ H H73 1 0.74176899 0.97042530 0.94536079 1 0.078821 0 0.108341 0.12469 0 1.005521 0
108
+ H H74 1 0.25822956 0.47042643 0.55464061 1 0.078847 0 0.108352 0.124704 0 1.005529 0
109
+ H H75 1 0.24177258 0.52957479 0.05463988 1 0.078852 0 0.108333 0.124668 0 1.005544 0
110
+ H H76 1 0.14019581 0.07135296 0.57048404 1 0.092403 0 0.119973 0.041552 0 0.997508 0
111
+ H H77 1 0.35980626 0.92864400 0.07048684 1 0.092571 0 0.119985 0.041593 0 0.997435 0
112
+ H H78 1 0.64019231 0.42864836 0.42951248 1 0.092668 0 0.119944 0.041615 0 0.997455 0
113
+ H H79 1 0.85980776 0.57134520 0.92951545 1 0.092378 0 0.119991 0.041674 0 0.99745 0
114
+ H H80 1 0.93154893 0.87614543 0.58786977 1 0.09487 0 0.112676 0.137806 0 0.987403 0
115
+ H H81 1 0.56845115 0.12385261 0.08787135 1 0.094933 0 0.11261 0.137622 0 0.987485 0
116
+ H H82 1 0.43154693 0.62385737 0.41212976 1 0.094865 0 0.112696 0.137854 0 0.987401 0
117
+ H H83 1 0.06845691 0.37614158 0.91212704 1 0.09459 0 0.112657 0.137737 0 0.987483 0
118
+ H H84 1 0.84609022 0.94573477 0.63994185 1 0.051299 0 0.100087 0.109167 0 0.99872 0
119
+ H H85 1 0.65391048 0.05426633 0.13994278 1 0.051284 0 0.100065 0.109116 0 0.998736 0
120
+ H H86 1 0.34608948 0.55426954 0.36005734 1 0.051307 0 0.100032 0.109117 0 0.99873 0
121
+ H H87 1 0.15391553 0.44573210 0.86005550 1 0.051218 0 0.10005 0.109124 0 0.998682 0
122
+ H H88 1 0.96363272 0.86979019 0.66565764 1 0.127214 0 0.107973 0.138506 0 1.016021 0
123
+ H H89 1 0.53636695 0.13020957 0.16565839 1 0.127207 0 0.107965 0.138475 0 1.016018 0
124
+ H H90 1 0.46362933 0.63021114 0.33434274 1 0.127163 0 0.107974 0.138544 0 1.016011 0
125
+ H H91 1 0.03637313 0.36978824 0.83434049 1 0.127114 0 0.108007 0.138585 0 1.015958 0
126
+ H H92 1 0.09731633 0.12005604 0.65920331 1 0.06928 0 0.110477 0.122055 0 0.983898 0
127
+ H H93 1 0.40268616 0.87994341 0.15920466 1 0.069184 0 0.110484 0.122059 0 0.983912 0
128
+ H H94 1 0.59731336 0.37994747 0.34079460 1 0.069271 0 0.11046 0.121985 0 0.983837 0
129
+ H H95 1 0.90268359 0.62005007 0.84079580 1 0.069388 0 0.110446 0.122029 0 0.983833 0
130
+ H H96 1 0.07120952 0.02454389 0.71076464 1 0.086123 0 0.108285 0.140092 0 1.00526 0
131
+ H H97 1 0.42879001 0.97545503 0.21076654 1 0.086084 0 0.108278 0.140061 0 1.005257 0
132
+ H H98 1 0.57120939 0.47545820 0.28923197 1 0.086112 0 0.108244 0.139987 0 1.005318 0
133
+ H H99 1 0.92879142 0.52453986 0.78923389 1 0.086127 0 0.108256 0.14001 0 1.005312 0
134
+ H H100 1 0.94901367 0.09426490 0.68430880 1 0.054846 0 0.100355 0.110186 0 1.020187 0
135
+ H H101 1 0.55098858 0.90573278 0.18431019 1 0.054803 0 0.100353 0.110165 0 1.020198 0
136
+ H H102 1 0.44901001 0.40573471 0.31568866 1 0.054856 0 0.100321 0.110103 0 1.020225 0
137
+ H H103 1 0.05098628 0.59426316 0.81568939 1 0.054847 0 0.100296 0.110094 0 1.020223 0
138
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+ O O268 1 0.93572690 0.47493425 0.32563635 1 -1.083273 0 -0.186851 -0.205217 0 2.554079 0
303
+ O O269 1 0.56427371 0.52506683 0.82563518 1 -1.083345 0 -0.18684 -0.205166 0 2.554111 0
304
+ O O270 1 0.43572544 0.02506681 0.67436379 1 -1.083321 0 -0.186825 -0.205171 0 2.554127 0
305
+ O O271 1 0.06427250 0.97493270 0.17436393 1 -1.083264 0 -0.186833 -0.20517 0 2.554049 0
306
+ O O272 1 0.99330647 0.29475124 0.27061192 1 -1.073726 0 -0.188285 -0.204555 0 2.529106 0
307
+ O O273 1 0.50669086 0.70524963 0.77061197 1 -1.073674 0 -0.18836 -0.204587 0 2.529035 0
308
+ O O274 1 0.49330805 0.20524905 0.72938771 1 -1.073715 0 -0.188402 -0.204657 0 2.52906 0
309
+ O O275 1 0.00669228 0.79475138 0.22938722 1 -1.073699 0 -0.18833 -0.204606 0 2.529044 0
310
+ O O276 1 0.51892197 0.28122569 0.20291917 1 -1.167694 0 -0.33719 -0.571121 0 2.283139 0
311
+ O O277 1 0.98107481 0.71877565 0.70291952 1 -1.16778 0 -0.337204 -0.571117 0 2.283087 0
312
+ O O278 1 0.01892139 0.21877213 0.79708240 1 -1.167644 0 -0.337188 -0.571144 0 2.283182 0
313
+ O O279 1 0.48107679 0.78123142 0.29707950 1 -1.167626 0 -0.33718 -0.571116 0 2.283128 0
314
+ O O280 1 0.39027895 0.40126116 0.18102822 1 -1.167775 0 -0.327198 -0.543776 0 2.122114 0
315
+ O O281 1 0.10971627 0.59873838 0.68102755 1 -1.167886 0 -0.327201 -0.543761 0 2.121991 0
316
+ O O282 1 0.89027921 0.09873491 0.81897154 1 -1.167913 0 -0.327227 -0.543799 0 2.122005 0
317
+ O O283 1 0.60972055 0.90126614 0.31897284 1 -1.167626 0 -0.327228 -0.543796 0 2.121945 0
318
+ O O284 1 0.34999150 0.98676182 0.30905850 1 -1.151925 0 -0.30736 -0.539184 0 2.347809 0
319
+ O O285 1 0.15000661 0.01324034 0.80905694 1 -1.151987 0 -0.307374 -0.539165 0 2.347934 0
320
+ O O286 1 0.84999345 0.51323961 0.69094336 1 -1.151954 0 -0.307377 -0.539167 0 2.347927 0
321
+ O O287 1 0.65000609 0.48676096 0.19094269 1 -1.151969 0 -0.307388 -0.539202 0 2.34799 0
322
+ O O288 1 0.16824127 0.00313371 0.35141342 1 -1.204298 0 -0.322755 -0.604529 0 2.447244 0
323
+ O O289 1 0.33175752 0.99686717 0.85141258 1 -1.204241 0 -0.322757 -0.60452 0 2.447171 0
324
+ O O290 1 0.66824369 0.49686614 0.64858752 1 -1.204218 0 -0.322706 -0.604461 0 2.447166 0
325
+ O O291 1 0.83175607 0.50313427 0.14858708 1 -1.204212 0 -0.322711 -0.604431 0 2.447168 0
326
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327
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328
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329
+ O O295 1 0.04964730 0.47534737 0.07912502 1 -1.161898 0 -0.310083 -0.468136 0 2.348851 0
330
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331
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332
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335
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336
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337
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qmof_database/relaxed_structures/qmof-1665525.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C16(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.60371524
5
+ _cell_length_b 9.60511623
6
+ _cell_length_c 25.27963206
7
+ _cell_angle_alpha 96.15724953
8
+ _cell_angle_beta 96.15120519
9
+ _cell_angle_gamma 115.81757734
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C16(NO3)2
12
+ _chemical_formula_sum 'Cd4 H48 C64 N8 O24'
13
+ _cell_volume 2055.97260025
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_pbe_bader_spin_density
33
+ _atom_site_pbe_cm5_charge
34
+ _atom_site_pbe_ddec_charge
35
+ _atom_site_pbe_ddec_spin_density
36
+ _atom_site_pbe_ddec_sum_bond_order
37
+ _atom_site_pbe_magmom
38
+ Cd Cd0 1 0.90665397 0.11422903 0.52797782 1 0 1.146128 0 1.591067 0 0 0.762784 0.908361 0 2.066811 0
39
+ Cd Cd1 1 0.58614491 0.37844868 0.47203805 1 0 1.146094 0 1.592305 0 0 0.762946 0.908577 0 2.068417 0
40
+ Cd Cd2 1 0.62883726 0.33634317 0.97204938 1 0 1.146091 0 1.592101 0 0 0.762677 0.908394 0 2.068109 0
41
+ Cd Cd3 1 0.36430862 0.65655347 0.02792854 1 0 1.14614 0 1.59181 0 0 0.762924 0.908544 0 2.067803 0
42
+ H H4 1 0.07463106 0.61120784 0.93032817 1 0 0.332667 0 0.912395 0 0 0.309888 0.291432 0 0.995839 0
43
+ H H5 1 0.68121821 0.14459236 0.06976481 1 0 0.332947 0 0.911622 0 0 0.310088 0.292026 0 0.994379 0
44
+ H H6 1 0.39455271 0.43119519 0.56974128 1 0 0.332764 0 0.911553 0 0 0.310012 0.291977 0 0.994268 0
45
+ H H7 1 0.86141813 0.82481852 0.43029776 1 0 0.333037 0 0.912056 0 0 0.30988 0.291396 0 0.995793 0
46
+ H H8 1 0.38471764 0.80302181 0.44420127 1 0 0.082596 0 0.91135 0 0 0.098664 0.088817 0 0.974843 0
47
+ H H9 1 0.35866822 0.94019821 0.55566778 1 0 0.082312 0 0.911328 0 0 0.098427 0.088602 0 0.974507 0
48
+ H H10 1 0.19048309 0.10861911 0.05558248 1 0 0.082096 0 0.911587 0 0 0.098512 0.088496 0 0.974845 0
49
+ H H11 1 0.05317754 0.13471111 0.94414267 1 0 0.082786 0 0.911458 0 0 0.09861 0.088868 0 0.974835 0
50
+ H H12 1 0.36081653 0.67099407 0.54946205 1 0 0.081687 0 0.922136 0 0 0.099504 0.086916 0 0.9918 0
51
+ H H13 1 0.12112196 0.81084505 0.45048360 1 0 0.081652 0 0.921641 0 0 0.099492 0.086944 0 0.991291 0
52
+ H H14 1 0.06084377 0.87096664 0.95043523 1 0 0.081451 0 0.922212 0 0 0.099464 0.086802 0 0.9917 0
53
+ H H15 1 0.92128606 0.11088125 0.04943239 1 0 0.081826 0 0.92213 0 0 0.099711 0.087172 0 0.991655 0
54
+ H H16 1 0.12954921 0.55892005 0.44255504 1 0 0.081319 0 0.908757 0 0 0.099984 0.089777 0 0.969316 0
55
+ H H17 1 0.11635720 0.68662860 0.55741610 1 0 0.081843 0 0.910295 0 0 0.100272 0.090533 0 0.969795 0
56
+ H H18 1 0.93690165 0.86676967 0.05740981 1 0 0.081538 0 0.909822 0 0 0.1002 0.090475 0 0.969366 0
57
+ H H19 1 0.80908058 0.87965668 0.94253337 1 0 0.081143 0 0.908989 0 0 0.100021 0.08964 0 0.96926 0
58
+ H H20 1 0.91766753 0.51969932 0.69303408 1 0 0.106344 0 0.940374 0 0 0.110435 0.117161 0 0.993831 0
59
+ H H21 1 0.82714386 0.22549112 0.30708727 1 0 0.106233 0 0.9422 0 0 0.110277 0.117168 0 0.995443 0
60
+ H H22 1 0.47539265 0.57709275 0.80712816 1 0 0.106232 0 0.942308 0 0 0.110362 0.117316 0 0.995365 0
61
+ H H23 1 0.76964860 0.66787693 0.19301781 1 0 0.105996 0 0.941314 0 0 0.110323 0.11696 0 0.994512 0
62
+ H H24 1 0.88342244 0.39984965 0.59729903 1 0 0.113529 0 0.955163 0 0 0.122285 0.113361 0 1.025245 0
63
+ H H25 1 0.80291763 0.28700936 0.40280036 1 0 0.113349 0 0.954109 0 0 0.122178 0.113245 0 1.024407 0
64
+ H H26 1 0.53706097 0.55281477 0.90282627 1 0 0.113552 0 0.953883 0 0 0.122214 0.113362 0 1.024189 0
65
+ H H27 1 0.64998147 0.63370944 0.09728384 1 0 0.113922 0 0.954742 0 0 0.12232 0.113561 0 1.025036 0
66
+ H H28 1 0.91619176 0.01085898 0.64228378 1 0 0.097889 0 0.906102 0 0 0.128868 0.105845 0 0.96301 0
67
+ H H29 1 0.36828240 0.27349444 0.35768749 1 0 0.098042 0 0.905683 0 0 0.128925 0.10645 0 0.96215 0
68
+ H H30 1 0.52394585 0.11847499 0.85764920 1 0 0.098117 0 0.905783 0 0 0.128904 0.106684 0 0.962107 0
69
+ H H31 1 0.26099473 0.66684112 0.14230293 1 0 0.097234 0 0.906271 0 0 0.129171 0.105894 0 0.96253 0
70
+ H H32 1 0.95230197 0.11438562 0.74072747 1 0 0.106711 0 0.943687 0 0 0.110932 0.117652 0 0.996454 0
71
+ H H33 1 0.37396450 0.21188445 0.25924862 1 0 0.106373 0 0.942073 0 0 0.110584 0.117771 0 0.994491 0
72
+ H H34 1 0.46217908 0.12411532 0.75921498 1 0 0.106485 0 0.941957 0 0 0.110747 0.117833 0 0.994428 0
73
+ H H35 1 0.36453625 0.70293489 0.24074390 1 0 0.106455 0 0.943426 0 0 0.110732 0.117492 0 0.996137 0
74
+ H H36 1 0.11501714 0.29312663 0.81177741 1 0 0.112168 0 0.943939 0 0 0.114081 0.120503 0 1.000523 0
75
+ H H37 1 0.48263931 0.30459223 0.18834090 1 0 0.112316 0 0.94424 0 0 0.114159 0.120748 0 1.000747 0
76
+ H H38 1 0.55456303 0.23262073 0.68833197 1 0 0.112247 0 0.944426 0 0 0.11408 0.120676 0 1.000983 0
77
+ H H39 1 0.54337839 0.86552420 0.31180150 1 0 0.112728 0 0.943429 0 0 0.114232 0.120798 0 1.000257 0
78
+ H H40 1 0.16847929 0.42846994 0.90830932 1 0 0.12979 0 0.980617 0 0 0.137081 0.129825 0 1.044737 0
79
+ H H41 1 0.52097028 0.26098573 0.09173638 1 0 0.130168 0 0.980524 0 0 0.137489 0.130667 0 1.043873 0
80
+ H H42 1 0.51097028 0.27095579 0.59174376 1 0 0.130165 0 0.980502 0 0 0.13743 0.130512 0 1.044 0
81
+ H H43 1 0.67886299 0.91890553 0.40831623 1 0 0.130272 0 0.980039 0 0 0.13699 0.129565 0 1.045138 0
82
+ H H44 1 0.89680001 0.65098190 0.86960785 1 0 0.110548 0 0.923298 0 0 0.136061 0.114851 0 0.986724 0
83
+ H H45 1 0.78109260 0.02695468 0.13042104 1 0 0.110698 0 0.923109 0 0 0.136229 0.115246 0 0.986385 0
84
+ H H46 1 0.27706545 0.53120583 0.63044324 1 0 0.110753 0 0.922786 0 0 0.136168 0.115113 0 0.986287 0
85
+ H H47 1 0.90090980 0.64682638 0.36955368 1 0 0.110206 0 0.923347 0 0 0.135963 0.114623 0 0.986694 0
86
+ H H48 1 0.82874130 0.52460680 0.77118327 1 0 0.108508 0 0.950069 0 0 0.110486 0.11657 0 1.008245 0
87
+ H H49 1 0.75325250 0.05750442 0.22887852 1 0 0.108983 0 0.950131 0 0 0.110849 0.11694 0 1.008365 0
88
+ H H50 1 0.30762820 0.50337916 0.72888785 1 0 0.108976 0 0.950242 0 0 0.110825 0.116992 0 1.008372 0
89
+ H H51 1 0.77441932 0.57887313 0.27114302 1 0 0.108644 0 0.95044 0 0 0.110683 0.116731 0 1.008603 0
90
+ C C52 1 0.40599248 0.81729261 0.48855106 1 0 -0.125885 0 3.611717 0 0 -0.085429 -0.131059 0 3.837205 0
91
+ C C53 1 0.32854926 0.91718709 0.51132642 1 0 -0.126141 0 3.61222 0 0 -0.084829 -0.129963 0 3.836137 0
92
+ C C54 1 0.16738020 0.07849719 0.01123720 1 0 -0.124822 0 3.611558 0 0 -0.084993 -0.129347 0 3.836076 0
93
+ C C55 1 0.06753294 0.15601135 0.98848867 1 0 -0.12653 0 3.613571 0 0 -0.085171 -0.131066 0 3.838162 0
94
+ C C56 1 0.33629521 0.65534730 0.50518650 1 0 -0.125909 0 3.629784 0 0 -0.087179 -0.135962 0 3.859745 0
95
+ C C57 1 0.14986434 0.83061679 0.49475425 1 0 -0.125619 0 3.630844 0 0 -0.087064 -0.136649 0 3.860415 0
96
+ C C58 1 0.08072157 0.89984753 0.99470667 1 0 -0.126009 0 3.631211 0 0 -0.08716 -0.136829 0 3.86116 0
97
+ C C59 1 0.90558587 0.08639874 0.00515726 1 0 -0.126338 0 3.630453 0 0 -0.087391 -0.136685 0 3.859945 0
98
+ C C60 1 0.15712262 0.57048857 0.48666125 1 0 -0.122761 0 3.597312 0 0 -0.080841 -0.129742 0 3.826806 0
99
+ C C61 1 0.08384464 0.67008588 0.51331236 1 0 -0.125524 0 3.602848 0 0 -0.08133 -0.130341 0 3.829754 0
100
+ C C62 1 0.92024767 0.83404199 0.01330426 1 0 -0.124982 0 3.601856 0 0 -0.081388 -0.130679 0 3.829933 0
101
+ C C63 1 0.82062494 0.90724874 0.98663694 1 0 -0.122969 0 3.598233 0 0 -0.080912 -0.129305 0 3.82713 0
102
+ C C64 1 0.58354588 0.90573578 0.50807521 1 0 0.660952 0 3.866012 0 0 0.18914 0.588714 0 4.171285 0
103
+ C C65 1 0.39732329 0.07527304 0.49185393 1 0 0.662056 0 3.864372 0 0 0.18933 0.58903 0 4.170919 0
104
+ C C66 1 0.32542683 0.14715706 0.99172015 1 0 0.661885 0 3.861849 0 0 0.189341 0.588982 0 4.168403 0
105
+ C C67 1 0.15610472 0.33354779 0.00802777 1 0 0.6601 0 3.866685 0 0 0.189027 0.588232 0 4.171204 0
106
+ C C68 1 0.41464260 0.55781777 0.48350839 1 0 0.6813 0 3.813176 0 0 0.206387 0.61113 0 4.112662 0
107
+ C C69 1 0.07410154 0.93071237 0.51646136 1 0 0.679964 0 3.814942 0 0 0.205971 0.610492 0 4.113346 0
108
+ C C70 1 0.18081166 0.82408011 0.01643559 1 0 0.679538 0 3.81368 0 0 0.205941 0.61008 0 4.112143 0
109
+ C C71 1 0.80813168 0.16488573 0.98353865 1 0 0.682154 0 3.811977 0 0 0.20671 0.612128 0 4.111112 0
110
+ C C72 1 0.08046753 0.40630465 0.50084617 1 0 0.656223 0 3.879391 0 0 0.189228 0.585935 0 4.180596 0
111
+ C C73 1 0.90548092 0.57920589 0.49910212 1 0 0.657568 0 3.880031 0 0 0.189845 0.587033 0 4.180861 0
112
+ C C74 1 0.82935231 0.65571115 0.99921290 1 0 0.658706 0 3.878222 0 0 0.190063 0.587797 0 4.179821 0
113
+ C C75 1 0.65643793 0.83065525 0.00083230 1 0 0.656293 0 3.880704 0 0 0.189127 0.585988 0 4.181666 0
114
+ C C76 1 0.91635999 0.40552376 0.68404792 1 0 -0.169178 0 3.713554 0 0 -0.084 -0.182465 0 3.948056 0
115
+ C C77 1 0.72187885 0.23303312 0.31605792 1 0 -0.169881 0 3.71451 0 0 -0.083759 -0.183033 0 3.949003 0
116
+ C C78 1 0.48300911 0.47184806 0.81607441 1 0 -0.169468 0 3.714517 0 0 -0.083687 -0.182892 0 3.948877 0
117
+ C C79 1 0.65549783 0.66660249 0.18402412 1 0 -0.168615 0 3.713299 0 0 -0.083628 -0.181812 0 3.94755 0
118
+ C C80 1 0.89796632 0.33971031 0.63034722 1 0 0.147043 0 3.655449 0 0 0.060192 0.112148 0 3.894738 0
119
+ C C81 1 0.70968411 0.26838765 0.36974577 1 0 0.148584 0 3.65287 0 0 0.060678 0.11315 0 3.892647 0
120
+ C C82 1 0.51847942 0.45965293 0.86975314 1 0 0.147348 0 3.653672 0 0 0.060144 0.112279 0 3.893009 0
121
+ C C83 1 0.58972684 0.64824925 0.13032338 1 0 0.146651 0 3.654073 0 0 0.060029 0.111988 0 3.8933 0
122
+ C C84 1 0.91755844 0.12325848 0.65588869 1 0 0.145481 0 3.703935 0 0 0.060637 0.108541 0 3.944141 0
123
+ C C85 1 0.46732086 0.26165995 0.34412399 1 0 0.145022 0 3.702673 0 0 0.060384 0.107422 0 3.943138 0
124
+ C C86 1 0.51203766 0.21745133 0.84409260 1 0 0.144933 0 3.70281 0 0 0.060613 0.106993 0 3.943494 0
125
+ C C87 1 0.37337548 0.66813294 0.15588589 1 0 0.146014 0 3.702897 0 0 0.06022 0.108302 0 3.943604 0
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+ C C88 1 0.93834566 0.18211322 0.71044389 1 0 -0.172497 0 3.729293 0 0 -0.086383 -0.185939 0 3.963636 0
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130
+ C C92 1 0.93934408 0.32768520 0.72554737 1 0 0.072096 0 3.801026 0 0 0.001262 0.079817 0 4.025826 0
131
+ C C93 1 0.60255967 0.21439336 0.27452366 1 0 0.074405 0 3.798891 0 0 0.001959 0.081634 0 4.023731 0
132
+ C C94 1 0.46444141 0.35257964 0.77452464 1 0 0.074127 0 3.798758 0 0 0.001812 0.081336 0 4.023647 0
133
+ C C95 1 0.57770682 0.68971052 0.22553453 1 0 0.071899 0 3.800361 0 0 0.001182 0.079332 0 4.025524 0
134
+ C C96 1 0.96872264 0.39936097 0.78284773 1 0 0.104534 0 3.76558 0 0 0.019386 0.110283 0 3.985722 0
135
+ C C97 1 0.61712542 0.18658538 0.21723140 1 0 0.102534 0 3.766226 0 0 0.018453 0.109459 0 3.985016 0
136
+ C C98 1 0.43659220 0.36713341 0.71723435 1 0 0.102729 0 3.766472 0 0 0.018487 0.109679 0 3.985278 0
137
+ C C99 1 0.64940427 0.71906492 0.28283941 1 0 0.105228 0 3.764923 0 0 0.019398 0.111092 0 3.984881 0
138
+ C C100 1 0.06314397 0.37084527 0.82221298 1 0 -0.158855 0 3.687481 0 0 -0.072875 -0.17208 0 3.924589 0
139
+ C C101 1 0.54964848 0.24202719 0.17787222 1 0 -0.158449 0 3.689544 0 0 -0.072546 -0.172135 0 3.926568 0
140
+ C C102 1 0.49198782 0.29962743 0.67787310 1 0 -0.158353 0 3.689872 0 0 -0.072441 -0.172121 0 3.926796 0
141
+ C C103 1 0.62102781 0.81354435 0.32222571 1 0 -0.160074 0 3.687714 0 0 -0.072967 -0.172961 0 3.924771 0
142
+ C C104 1 0.09650642 0.44598104 0.87531550 1 0 0.173426 0 3.551317 0 0 0.085403 0.128767 0 3.788997 0
143
+ C C105 1 0.57145891 0.22208473 0.12475559 1 0 0.172612 0 3.552512 0 0 0.084721 0.127315 0 3.790453 0
144
+ C C106 1 0.47207351 0.32147229 0.62475748 1 0 0.172376 0 3.55189 0 0 0.084781 0.127515 0 3.789761 0
145
+ C C107 1 0.69624931 0.84687484 0.37531799 1 0 0.173655 0 3.550911 0 0 0.085359 0.128969 0 3.788438 0
146
+ C C108 1 0.94287734 0.57348358 0.85312158 1 0 0.16657 0 3.616226 0 0 0.076648 0.118842 0 3.859318 0
147
+ C C109 1 0.72040343 0.08984080 0.14693402 1 0 0.166789 0 3.614517 0 0 0.076736 0.118239 0 3.858365 0
148
+ C C110 1 0.33997110 0.47052426 0.64694949 1 0 0.166603 0 3.614901 0 0 0.076825 0.118366 0 3.8589 0
149
+ C C111 1 0.82354954 0.69307687 0.35307174 1 0 0.167753 0 3.615673 0 0 0.077289 0.119628 0 3.858542 0
150
+ C C112 1 0.90662653 0.50190364 0.79962707 1 0 -0.172661 0 3.718165 0 0 -0.078652 -0.184941 0 3.955963 0
151
+ C C113 1 0.70241655 0.10722306 0.20043930 1 0 -0.172224 0 3.717779 0 0 -0.078701 -0.184656 0 3.955517 0
152
+ C C114 1 0.35730707 0.45250170 0.70044718 1 0 -0.172526 0 3.718029 0 0 -0.078874 -0.184959 0 3.955649 0
153
+ C C115 1 0.75184221 0.65683199 0.29959375 1 0 -0.173906 0 3.71889 0 0 -0.079558 -0.186357 0 3.956945 0
154
+ N N116 1 0.90004021 0.20144398 0.61684720 1 0 -0.291854 0 3.237793 0 0 -0.309612 -0.202577 0 3.487168 0
155
+ N N117 1 0.58460953 0.28346662 0.38319104 1 0 -0.292976 0 3.23749 0 0 -0.310328 -0.20319 0 3.487114 0
156
+ N N118 1 0.53371643 0.33465953 0.88317481 1 0 -0.292373 0 3.236708 0 0 -0.310124 -0.202596 0 3.486163 0
157
+ N N119 1 0.45150466 0.65047044 0.11683557 1 0 -0.292127 0 3.23855 0 0 -0.309559 -0.202982 0 3.488386 0
158
+ N N120 1 0.03732099 0.54566189 0.88909663 1 0 -0.187782 0 3.390749 0 0 -0.312627 -0.101633 0 3.603016 0
159
+ N N121 1 0.65692600 0.14860478 0.11096930 1 0 -0.188032 0 3.390674 0 0 -0.312575 -0.101293 0 3.602528 0
160
+ N N122 1 0.39867469 0.40702236 0.61097559 1 0 -0.187731 0 3.389859 0 0 -0.312625 -0.101508 0 3.602101 0
161
+ N N123 1 0.79589564 0.78759753 0.38906298 1 0 -0.188452 0 3.390612 0 0 -0.3125 -0.101069 0 3.601844 0
162
+ O O124 1 0.66285722 0.99821355 0.47712844 1 0 -0.659745 0 2.017725 0 0 -0.343383 -0.568634 0 2.270247 0
163
+ O O125 1 0.52053744 0.18560890 0.52286440 1 0 -0.659419 0 2.016172 0 0 -0.343637 -0.568528 0 2.269151 0
164
+ O O126 1 0.43581260 0.27033216 0.02274587 1 0 -0.659785 0 2.016562 0 0 -0.34357 -0.568844 0 2.269703 0
165
+ O O127 1 0.24853479 0.41289358 0.97707237 1 0 -0.658949 0 2.017937 0 0 -0.343396 -0.568523 0 2.270522 0
166
+ O O128 1 0.64359702 0.89012882 0.55233367 1 0 -0.638984 0 1.86887 0 0 -0.350077 -0.578252 0 2.09431 0
167
+ O O129 1 0.33759026 0.09103261 0.44756825 1 0 -0.63953 0 1.867918 0 0 -0.350363 -0.578712 0 2.093836 0
168
+ O O130 1 0.34108537 0.08743396 0.94741577 1 0 -0.639209 0 1.865696 0 0 -0.350305 -0.57848 0 2.091472 0
169
+ O O131 1 0.14058668 0.39355103 0.05230808 1 0 -0.638395 0 1.868765 0 0 -0.349898 -0.577719 0 2.093882 0
170
+ O O132 1 0.45369990 0.56216546 0.43774006 1 0 -0.629071 0 1.849229 0 0 -0.33829 -0.564978 0 2.070227 0
171
+ O O133 1 0.12441019 0.01562397 0.56221048 1 0 -0.628707 0 1.850691 0 0 -0.338151 -0.564828 0 2.071078 0
172
+ O O134 1 0.26584465 0.87451045 0.06216248 1 0 -0.628297 0 1.849826 0 0 -0.337832 -0.564445 0 2.07029 0
173
+ O O135 1 0.81250551 0.20403896 0.93778105 1 0 -0.629512 0 1.849212 0 0 -0.338603 -0.565555 0 2.070391 0
174
+ O O136 1 0.43969099 0.47056796 0.51537710 1 0 -0.654385 0 2.078418 0 0 -0.328505 -0.556736 0 2.330523 0
175
+ O O137 1 0.95496563 0.92402344 0.48462453 1 0 -0.65355 0 2.078696 0 0 -0.328322 -0.55577 0 2.330478 0
176
+ O O138 1 0.17396829 0.70481300 0.98463308 1 0 -0.653414 0 2.078458 0 0 -0.328482 -0.555694 0 2.330062 0
177
+ O O139 1 0.72098795 0.19001587 0.01543928 1 0 -0.654791 0 2.077535 0 0 -0.328463 -0.556991 0 2.329401 0
178
+ O O140 1 0.11564482 0.38908164 0.54889479 1 0 -0.667201 0 1.981084 0 0 -0.334673 -0.591798 0 2.236357 0
179
+ O O141 1 0.84027877 0.56660824 0.45108395 1 0 -0.66728 0 1.983011 0 0 -0.334397 -0.592376 0 2.238698 0
180
+ O O142 1 0.81647833 0.59020511 0.95119986 1 0 -0.667711 0 1.982535 0 0 -0.334519 -0.592273 0 2.238377 0
181
+ O O143 1 0.63924248 0.86587237 0.04886732 1 0 -0.666768 0 1.981955 0 0 -0.334354 -0.591577 0 2.23726 0
182
+ O O144 1 0.97882342 0.29382996 0.46497831 1 0 -0.640476 0 1.920487 0 0 -0.337152 -0.559342 0 2.156036 0
183
+ O O145 1 0.82873674 0.51321980 0.53492110 1 0 -0.641259 0 1.919865 0 0 -0.337732 -0.560132 0 2.155788 0
184
+ O O146 1 0.76367786 0.57926361 0.03512767 1 0 -0.642072 0 1.91894 0 0 -0.337787 -0.560859 0 2.154698 0
185
+ O O147 1 0.54391161 0.72892689 0.96498165 1 0 -0.640763 0 1.920552 0 0 -0.337431 -0.55968 0 2.156207 0
qmof_database/relaxed_structures/qmof-1773abb.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH7C8SO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.10668633
5
+ _cell_length_b 11.14138096
6
+ _cell_length_c 13.10971213
7
+ _cell_angle_alpha 95.46351931
8
+ _cell_angle_beta 90.00029187
9
+ _cell_angle_gamma 90.00010038
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH7C8SO8
12
+ _chemical_formula_sum 'Na4 H28 C32 S4 O32'
13
+ _cell_volume 1033.28908444
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 0.53004876 0.07847780 0.90081354 1 0 0.921831 0 0.343504 0 0 0.892179 0 0.476985 0 0 0.900691 0 0.456388 0 0 0.667714 0.885492 0 0.492196 0
49
+ Na Na1 1 0.03004409 0.42152091 0.59918663 1 0 0.921823 0 0.34352 0 0 0.892183 0 0.476998 0 0 0.900694 0 0.456396 0 0 0.667726 0.885503 0 0.492204 0
50
+ Na Na2 1 0.46996062 0.92152374 0.09918846 1 0 0.921809 0 0.343519 0 0 0.892166 0 0.476978 0 0 0.900673 0 0.456384 0 0 0.667719 0.885482 0 0.492186 0
51
+ Na Na3 1 0.96995403 0.57847883 0.40081445 1 0 0.921832 0 0.343511 0 0 0.892201 0 0.476968 0 0 0.900711 0 0.456371 0 0 0.667731 0.885522 0 0.492177 0
52
+ H H4 1 0.13961941 0.36934734 0.84265796 1 0 0.119429 0 0.953597 0 0 0.121546 0 1.026581 0 0 0.126086 0 1.022476 0 0 0.116987 0.118242 0 1.029569 0
53
+ H H5 1 0.63962621 0.13065247 0.65733652 1 0 0.119441 0 0.953515 0 0 0.121556 0 1.026495 0 0 0.126093 0 1.022398 0 0 0.117004 0.118252 0 1.029486 0
54
+ H H6 1 0.86037449 0.63065512 0.15734183 1 0 0.119456 0 0.953639 0 0 0.121575 0 1.026627 0 0 0.126118 0 1.022518 0 0 0.117007 0.118272 0 1.029616 0
55
+ H H7 1 0.36038176 0.86934728 0.34266304 1 0 0.11939 0 0.953581 0 0 0.121509 0 1.02655 0 0 0.126046 0 1.022453 0 0 0.116988 0.118206 0 1.02954 0
56
+ H H8 1 0.38229764 0.69696857 0.98781251 1 0 0.101493 0 0.975909 0 0 0.104674 0 1.052854 0 0 0.109357 0 1.047666 0 0 0.114947 0.101262 0 1.056588 0
57
+ H H9 1 0.88229939 0.80303045 0.51218416 1 0 0.101497 0 0.975934 0 0 0.104683 0 1.052869 0 0 0.109363 0 1.047686 0 0 0.114969 0.101271 0 1.056608 0
58
+ H H10 1 0.61769625 0.30303297 0.01218949 1 0 0.101468 0 0.976014 0 0 0.104688 0 1.05291 0 0 0.109371 0 1.047723 0 0 0.114948 0.101276 0 1.056646 0
59
+ H H11 1 0.11770858 0.19696841 0.48781304 1 0 0.101473 0 0.97594 0 0 0.104716 0 1.052823 0 0 0.109401 0 1.047627 0 0 0.114949 0.101303 0 1.05656 0
60
+ H H12 1 0.21989993 0.41450117 0.17095587 1 0 0.121447 0 0.931859 0 0 0.126388 0 0.99947 0 0 0.130922 0 0.995046 0 0 0.118304 0.12308 0 1.002693 0
61
+ H H13 1 0.71989833 0.08549679 0.32903826 1 0 0.12144 0 0.931927 0 0 0.126373 0 0.999528 0 0 0.130904 0 0.99511 0 0 0.118258 0.123063 0 1.002751 0
62
+ H H14 1 0.78010100 0.58549767 0.82904514 1 0 0.121491 0 0.931915 0 0 0.126434 0 0.999501 0 0 0.130967 0 0.995077 0 0 0.11832 0.123125 0 1.002724 0
63
+ H H15 1 0.28009838 0.91450026 0.67095954 1 0 0.12142 0 0.931977 0 0 0.126363 0 0.999572 0 0 0.130895 0 0.995153 0 0 0.118267 0.123054 0 1.002793 0
64
+ H H16 1 0.41331930 0.68918697 0.71991500 1 0 0.420438 0 0.861031 0 0 0.388475 0 0.938815 0 0 0.400725 0 0.924382 0 0 0.313395 0.379862 0 0.948304 0
65
+ H H17 1 0.91332071 0.81081208 0.78008405 1 0 0.420463 0 0.86112 0 0 0.388508 0 0.938893 0 0 0.40076 0 0.92436 0 0 0.313433 0.379896 0 0.948378 0
66
+ H H18 1 0.58667882 0.31081367 0.28008617 1 0 0.420444 0 0.861124 0 0 0.388494 0 0.938884 0 0 0.400745 0 0.924373 0 0 0.313429 0.379881 0 0.94837 0
67
+ H H19 1 0.08668725 0.18918856 0.21991635 1 0 0.420466 0 0.861155 0 0 0.388511 0 0.938919 0 0 0.400762 0 0.924365 0 0 0.313439 0.379898 0 0.948409 0
68
+ H H20 1 0.42256644 0.63334074 0.32671500 1 0 0.410434 0 0.88 0 0 0.379967 0 0.956714 0 0 0.392109 0 0.941368 0 0 0.312313 0.371416 0 0.96594 0
69
+ H H21 1 0.92256422 0.86666090 0.17328159 1 0 0.410399 0 0.880088 0 0 0.379935 0 0.956802 0 0 0.392078 0 0.941425 0 0 0.312296 0.371383 0 0.966026 0
70
+ H H22 1 0.57743589 0.36665902 0.67328380 1 0 0.410478 0 0.879925 0 0 0.379981 0 0.956702 0 0 0.392125 0 0.941353 0 0 0.312308 0.371429 0 0.965928 0
71
+ H H23 1 0.07742967 0.13333616 0.82671621 1 0 0.410437 0 0.880062 0 0 0.379963 0 0.956779 0 0 0.392105 0 0.941393 0 0 0.312305 0.371412 0 0.966003 0
72
+ H H24 1 0.78382578 0.11538415 0.08453568 1 0 0.43353 0 0.8533 0 0 0.40665 0 0.909941 0 0 0.415881 0 0.896142 0 0 0.303521 0.400089 0 0.919748 0
73
+ H H25 1 0.28382251 0.38462107 0.41546688 1 0 0.433512 0 0.853302 0 0 0.406593 0 0.91 0 0 0.415824 0 0.896201 0 0 0.303493 0.400036 0 0.9198 0
74
+ H H26 1 0.21617797 0.88462190 0.91546670 1 0 0.433431 0 0.853389 0 0 0.40654 0 0.910068 0 0 0.415773 0 0.896268 0 0 0.303498 0.399986 0 0.919861 0
75
+ H H27 1 0.71617702 0.61537957 0.58453429 1 0 0.433511 0 0.853305 0 0 0.406619 0 0.909989 0 0 0.415851 0 0.896187 0 0 0.303516 0.40006 0 0.919791 0
76
+ H H28 1 0.59084858 0.16787492 0.11714179 1 0 0.424756 0 0.86225 0 0 0.398944 0 0.922892 0 0 0.407682 0 0.909762 0 0 0.303339 0.392712 0 0.932277 0
77
+ H H29 1 0.09084767 0.33212462 0.38285898 1 0 0.424788 0 0.862258 0 0 0.398967 0 0.922871 0 0 0.407708 0 0.909738 0 0 0.303322 0.392733 0 0.93226 0
78
+ H H30 1 0.40914953 0.83212482 0.88285853 1 0 0.424759 0 0.862262 0 0 0.398934 0 0.922912 0 0 0.407676 0 0.909775 0 0 0.303326 0.3927 0 0.9323 0
79
+ H H31 1 0.90915185 0.66787421 0.61714279 1 0 0.424731 0 0.862308 0 0 0.398915 0 0.922938 0 0 0.407657 0 0.909802 0 0 0.303315 0.392681 0 0.932325 0
80
+ C C32 1 0.17477261 0.37908364 0.00755164 1 0 -0.131829 0 3.73945 0 0 -0.10085 0 3.989693 0 0 -0.111391 0 4.013086 0 0 -0.014597 -0.094366 0 3.974166 0
81
+ C C33 1 0.67477684 0.12091605 0.49244404 1 0 -0.131702 0 3.73943 0 0 -0.100723 0 3.989674 0 0 -0.111256 0 4.013053 0 0 -0.014534 -0.094236 0 3.97414 0
82
+ C C34 1 0.82522410 0.62091791 0.99244884 1 0 -0.131702 0 3.739415 0 0 -0.100707 0 3.989651 0 0 -0.111245 0 4.013041 0 0 -0.014583 -0.094222 0 3.974123 0
83
+ C C35 1 0.32522831 0.87908371 0.50755323 1 0 -0.131677 0 3.739324 0 0 -0.100736 0 3.989626 0 0 -0.111266 0 4.012998 0 0 -0.014578 -0.094252 0 3.974096 0
84
+ C C36 1 0.18594378 0.42338783 0.91186886 1 0 -0.036016 0 3.677842 0 0 -0.075661 0 3.927283 0 0 -0.071256 0 3.946393 0 0 -0.060972 -0.078107 0 3.914317 0
85
+ C C37 1 0.68594698 0.07661203 0.58812651 1 0 -0.036086 0 3.677814 0 0 -0.075728 0 3.927273 0 0 -0.071322 0 3.946374 0 0 -0.061008 -0.078179 0 3.91431 0
86
+ C C38 1 0.81405293 0.57661281 0.08813230 1 0 -0.03602 0 3.677904 0 0 -0.075697 0 3.927383 0 0 -0.071292 0 3.946492 0 0 -0.060923 -0.078146 0 3.914419 0
87
+ C C39 1 0.31405817 0.92338682 0.41187297 1 0 -0.036055 0 3.677891 0 0 -0.07568 0 3.927297 0 0 -0.071277 0 3.946404 0 0 -0.060985 -0.07813 0 3.914335 0
88
+ C C40 1 0.26141228 0.53848503 0.90453163 1 0 -0.089811 0 3.76278 0 0 -0.063361 0 3.999719 0 0 -0.075543 0 4.024629 0 0 -0.01415 -0.055597 0 3.98313 0
89
+ C C41 1 0.76141243 0.96151472 0.59546629 1 0 -0.089664 0 3.762715 0 0 -0.063233 0 3.999603 0 0 -0.075412 0 4.024504 0 0 -0.014073 -0.055468 0 3.983017 0
90
+ C C42 1 0.73858583 0.46151562 0.09546877 1 0 -0.089838 0 3.762961 0 0 -0.063405 0 3.999894 0 0 -0.075588 0 4.024804 0 0 -0.01418 -0.055641 0 3.983308 0
91
+ C C43 1 0.23859131 0.03848413 0.40453243 1 0 -0.089759 0 3.762643 0 0 -0.063293 0 3.999532 0 0 -0.075473 0 4.024442 0 0 -0.014114 -0.055528 0 3.982945 0
92
+ C C44 1 0.32175315 0.60823947 0.99263667 1 0 -0.026413 0 3.667255 0 0 -0.071401 0 3.923427 0 0 -0.065694 0 3.941161 0 0 -0.061231 -0.074771 0 3.911375 0
93
+ C C45 1 0.82175510 0.89176038 0.50735838 1 0 -0.026465 0 3.667283 0 0 -0.071462 0 3.923448 0 0 -0.065755 0 3.941183 0 0 -0.061287 -0.074844 0 3.911393 0
94
+ C C46 1 0.67824075 0.39176208 0.00736457 1 0 -0.026373 0 3.667358 0 0 -0.071387 0 3.92353 0 0 -0.065678 0 3.941263 0 0 -0.061203 -0.074765 0 3.911474 0
95
+ C C47 1 0.17824442 0.10823938 0.49263890 1 0 -0.026384 0 3.667219 0 0 -0.071439 0 3.92338 0 0 -0.065733 0 3.941114 0 0 -0.061214 -0.074812 0 3.911332 0
96
+ C C48 1 0.30372505 0.56460324 0.08855704 1 0 -0.080497 0 3.745092 0 0 -0.053564 0 3.980267 0 0 -0.065557 0 4.004827 0 0 -0.010633 -0.046104 0 3.964006 0
97
+ C C49 1 0.80372804 0.93539824 0.41143769 1 0 -0.080596 0 3.745276 0 0 -0.053686 0 3.980433 0 0 -0.065681 0 4.004997 0 0 -0.010668 -0.046201 0 3.964142 0
98
+ C C50 1 0.69626884 0.43540011 0.91144436 1 0 -0.080427 0 3.745249 0 0 -0.053549 0 3.98041 0 0 -0.065546 0 4.004976 0 0 -0.010606 -0.046067 0 3.964118 0
99
+ C C51 1 0.19627571 0.06460152 0.58856035 1 0 -0.080458 0 3.745085 0 0 -0.053569 0 3.980252 0 0 -0.065563 0 4.004816 0 0 -0.01063 -0.046109 0 3.963989 0
100
+ C C52 1 0.23078657 0.44897508 0.09629916 1 0 -0.02729 0 3.664095 0 0 -0.071576 0 3.923638 0 0 -0.065643 0 3.939846 0 0 -0.061585 -0.074957 0 3.9126 0
101
+ C C53 1 0.73078696 0.05102560 0.40369600 1 0 -0.027308 0 3.664196 0 0 -0.071597 0 3.923782 0 0 -0.065669 0 3.939992 0 0 -0.061573 -0.074981 0 3.912725 0
102
+ C C54 1 0.76920873 0.55102648 0.90370055 1 0 -0.027411 0 3.664217 0 0 -0.071703 0 3.923776 0 0 -0.06577 0 3.939982 0 0 -0.061636 -0.075091 0 3.912733 0
103
+ C C55 1 0.26921256 0.94897325 0.59630349 1 0 -0.027346 0 3.664107 0 0 -0.071645 0 3.923691 0 0 -0.065717 0 3.9399 0 0 -0.061589 -0.075017 0 3.912638 0
104
+ C C56 1 0.27587290 0.58103698 0.80064344 1 0 0.68747 0 3.795508 0 0 0.63551 0 4.093939 0 0 0.668714 0 4.085114 0 0 0.241466 0.612888 0 4.099639 0
105
+ C C57 1 0.77587247 0.91896549 0.69935399 1 0 0.687343 0 3.79559 0 0 0.635488 0 4.093889 0 0 0.668695 0 4.085059 0 0 0.241413 0.612865 0 4.099591 0
106
+ C C58 1 0.72412522 0.41896187 0.19935452 1 0 0.687557 0 3.795228 0 0 0.635678 0 4.093558 0 0 0.668883 0 4.084731 0 0 0.241578 0.613056 0 4.099262 0
107
+ C C59 1 0.22413550 0.08103247 0.30064237 1 0 0.687445 0 3.79553 0 0 0.635521 0 4.093894 0 0 0.668725 0 4.085068 0 0 0.241404 0.6129 0 4.099595 0
108
+ C C60 1 0.37117052 0.64049091 0.18118241 1 0 0.676819 0 3.803987 0 0 0.63031 0 4.09536 0 0 0.663167 0 4.087381 0 0 0.243202 0.607988 0 4.100446 0
109
+ C C61 1 0.87116399 0.85951067 0.31881174 1 0 0.67664 0 3.803972 0 0 0.630264 0 4.095177 0 0 0.663115 0 4.087213 0 0 0.243111 0.607935 0 4.100263 0
110
+ C C62 1 0.62882759 0.35951334 0.81881906 1 0 0.676717 0 3.804097 0 0 0.63035 0 4.095245 0 0 0.663209 0 4.087264 0 0 0.243235 0.608023 0 4.10033 0
111
+ C C63 1 0.12883131 0.14048819 0.68118545 1 0 0.676704 0 3.804026 0 0 0.630342 0 4.095184 0 0 0.663201 0 4.087203 0 0 0.243244 0.608022 0 4.10027 0
112
+ S S64 1 0.10880778 0.22565674 0.01413422 1 0 1.319643 0 5.618563 0 0 1.218969 0 6.136908 0 0 1.266863 0 6.113666 0 0 0.532884 1.185972 0 6.151913 0
113
+ S S65 1 0.60880817 0.27434104 0.48586417 1 0 1.319535 0 5.618649 0 0 1.218849 0 6.136998 0 0 1.266736 0 6.113762 0 0 0.532868 1.185849 0 6.152005 0
114
+ S S66 1 0.89119034 0.77434212 0.98586451 1 0 1.319486 0 5.618661 0 0 1.218805 0 6.137019 0 0 1.266688 0 6.113789 0 0 0.532843 1.185802 0 6.152027 0
115
+ S S67 1 0.39119276 0.72565780 0.51413608 1 0 1.319542 0 5.618483 0 0 1.218877 0 6.136819 0 0 1.266759 0 6.113588 0 0 0.532884 1.185876 0 6.151827 0
116
+ O O68 1 0.28558203 0.15904698 0.00945544 1 0 -0.690856 0 1.983121 0 0 -0.647793 0 2.247533 0 0 -0.668379 0 2.231943 0 0 -0.379567 -0.633111 0 2.257662 0
117
+ O O69 1 0.78558266 0.34095195 0.49054354 1 0 -0.690814 0 1.983172 0 0 -0.647752 0 2.247591 0 0 -0.668338 0 2.232008 0 0 -0.379553 -0.633069 0 2.257722 0
118
+ O O70 1 0.71442030 0.84095457 0.99054427 1 0 -0.690816 0 1.983223 0 0 -0.647745 0 2.247626 0 0 -0.668328 0 2.232042 0 0 -0.379581 -0.633061 0 2.257755 0
119
+ O O71 1 0.21441827 0.65904691 0.50945518 1 0 -0.690818 0 1.983166 0 0 -0.647755 0 2.247564 0 0 -0.668339 0 2.23198 0 0 -0.379555 -0.633072 0 2.257696 0
120
+ O O72 1 0.98233297 0.19318786 0.92668836 1 0 -0.657495 0 1.992382 0 0 -0.602302 0 2.231948 0 0 -0.623365 0 2.217574 0 0 -0.318374 -0.587434 0 2.241034 0
121
+ O O73 1 0.48233899 0.30680698 0.57331123 1 0 -0.657493 0 1.992411 0 0 -0.60227 0 2.231957 0 0 -0.623333 0 2.217594 0 0 -0.318367 -0.587403 0 2.24105 0
122
+ O O74 1 0.01766656 0.80681099 0.07331112 1 0 -0.657455 0 1.992343 0 0 -0.602261 0 2.231907 0 0 -0.623326 0 2.217538 0 0 -0.318359 -0.587392 0 2.240992 0
123
+ O O75 1 0.51766335 0.69319006 0.42668810 1 0 -0.657471 0 1.992338 0 0 -0.602275 0 2.231882 0 0 -0.623336 0 2.217524 0 0 -0.318372 -0.587405 0 2.240971 0
124
+ O O76 1 0.00674519 0.22023286 0.11224126 1 0 -0.68286 0 2.022535 0 0 -0.619478 0 2.260752 0 0 -0.641796 0 2.245816 0 0 -0.325595 -0.603816 0 2.270481 0
125
+ O O77 1 0.50674047 0.27976837 0.38775865 1 0 -0.68285 0 2.022511 0 0 -0.619463 0 2.260708 0 0 -0.641784 0 2.245787 0 0 -0.325609 -0.603804 0 2.270438 0
126
+ O O78 1 0.99325574 0.77976508 0.88775891 1 0 -0.682822 0 2.02253 0 0 -0.619425 0 2.260722 0 0 -0.641741 0 2.245792 0 0 -0.325579 -0.603767 0 2.270449 0
127
+ O O79 1 0.49326046 0.72022957 0.61224152 1 0 -0.682857 0 2.02251 0 0 -0.619451 0 2.260692 0 0 -0.641769 0 2.245782 0 0 -0.325603 -0.60379 0 2.270423 0
128
+ O O80 1 0.18905987 0.53346875 0.72632685 1 0 -0.59865 0 1.931345 0 0 -0.562512 0 2.158127 0 0 -0.580978 0 2.146506 0 0 -0.353229 -0.549787 0 2.165962 0
129
+ O O81 1 0.68906308 0.96653271 0.77366948 1 0 -0.598616 0 1.931393 0 0 -0.562503 0 2.15811 0 0 -0.580968 0 2.146488 0 0 -0.353176 -0.549776 0 2.165944 0
130
+ O O82 1 0.81094387 0.46653280 0.27367439 1 0 -0.598755 0 1.931048 0 0 -0.562638 0 2.157784 0 0 -0.581106 0 2.146165 0 0 -0.353319 -0.549909 0 2.165622 0
131
+ O O83 1 0.31094770 0.03347424 0.22633298 1 0 -0.598578 0 1.931605 0 0 -0.562433 0 2.158327 0 0 -0.580898 0 2.146709 0 0 -0.353106 -0.54971 0 2.166162 0
132
+ O O84 1 0.39485110 0.67336729 0.79456882 1 0 -0.561992 0 2.098871 0 0 -0.501161 0 2.313226 0 0 -0.524113 0 2.297451 0 0 -0.321872 -0.485176 0 2.323311 0
133
+ O O85 1 0.89484905 0.82663353 0.70543186 1 0 -0.561926 0 2.098853 0 0 -0.501177 0 2.313209 0 0 -0.524141 0 2.297363 0 0 -0.321909 -0.485194 0 2.323295 0
134
+ O O86 1 0.60514984 0.32663605 0.20543334 1 0 -0.561965 0 2.098922 0 0 -0.501201 0 2.313291 0 0 -0.524152 0 2.297454 0 0 -0.321936 -0.485217 0 2.323377 0
135
+ O O87 1 0.10515047 0.17336531 0.29456839 1 0 -0.562029 0 2.098726 0 0 -0.501249 0 2.313098 0 0 -0.524209 0 2.297233 0 0 -0.321963 -0.485265 0 2.323186 0
136
+ O O88 1 0.43398053 0.74356399 0.17886221 1 0 -0.606811 0 1.924098 0 0 -0.570659 0 2.150527 0 0 -0.589572 0 2.139363 0 0 -0.347532 -0.557658 0 2.158017 0
137
+ O O89 1 0.93397231 0.75643047 0.32113152 1 0 -0.606811 0 1.924067 0 0 -0.570664 0 2.150399 0 0 -0.589575 0 2.139236 0 0 -0.347496 -0.557661 0 2.157894 0
138
+ O O90 1 0.56601478 0.25643577 0.82113659 1 0 -0.606867 0 1.924049 0 0 -0.570747 0 2.150383 0 0 -0.589659 0 2.139214 0 0 -0.347599 -0.557744 0 2.157878 0
139
+ O O91 1 0.06602721 0.24356749 0.67886713 1 0 -0.60683 0 1.924106 0 0 -0.570725 0 2.15046 0 0 -0.589638 0 2.139289 0 0 -0.347573 -0.557724 0 2.157952 0
140
+ O O92 1 0.36107189 0.58391684 0.26595121 1 0 -0.55469 0 2.094288 0 0 -0.504284 0 2.310009 0 0 -0.525983 0 2.2936 0 0 -0.320034 -0.489177 0 2.319674 0
141
+ O O93 1 0.86107319 0.91608562 0.23404376 1 0 -0.55451 0 2.094281 0 0 -0.504195 0 2.310009 0 0 -0.525873 0 2.293541 0 0 -0.319947 -0.489087 0 2.319674 0
142
+ O O94 1 0.63892622 0.41608381 0.73404843 1 0 -0.554685 0 2.094271 0 0 -0.504302 0 2.309925 0 0 -0.526006 0 2.293531 0 0 -0.320053 -0.489194 0 2.319593 0
143
+ O O95 1 0.13891789 0.08391234 0.76595337 1 0 -0.554635 0 2.094361 0 0 -0.504259 0 2.310016 0 0 -0.525955 0 2.293566 0 0 -0.320023 -0.489152 0 2.319678 0
144
+ O O96 1 0.64866427 0.09916674 0.07669275 1 0 -0.892066 0 1.809976 0 0 -0.859021 0 1.986747 0 0 -0.872937 0 1.955207 0 0 -0.678724 -0.848957 0 2.008876 0
145
+ O O97 1 0.14865971 0.40083287 0.42331124 1 0 -0.892075 0 1.809974 0 0 -0.858969 0 1.986802 0 0 -0.872883 0 1.955259 0 0 -0.678675 -0.848905 0 2.008934 0
146
+ O O98 1 0.35134229 0.90083300 0.92330910 1 0 -0.891968 0 1.810039 0 0 -0.858893 0 1.986888 0 0 -0.872809 0 1.955346 0 0 -0.678682 -0.848833 0 2.009015 0
147
+ O O99 1 0.85134122 0.59916595 0.57669282 1 0 -0.892024 0 1.809997 0 0 -0.85898 0 1.986776 0 0 -0.872889 0 1.955226 0 0 -0.6787 -0.848916 0 2.008906 0
qmof_database/relaxed_structures/qmof-17afa88.cif ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8C6SNO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.48756781
5
+ _cell_length_b 12.90968576
6
+ _cell_length_c 12.91088036
7
+ _cell_angle_alpha 90.00537835
8
+ _cell_angle_beta 90.01516124
9
+ _cell_angle_gamma 89.99812482
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8C6SNO3
12
+ _chemical_formula_sum 'Cu8 H64 C48 S8 N8 O24'
13
+ _cell_volume 1914.69497836
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.13457218 0.20056809 0.32664129 1 1.015992 -0.462733 0.68276 0.713916 -0.585995 2.365493 -0.461
35
+ Cu Cu1 1 0.13452453 0.79967951 0.67330958 1 0.994219 0.010789 0.66978 0.68986 0.013808 2.373197 0.01
36
+ Cu Cu2 1 0.63451544 0.67342107 0.20060248 1 1.018107 -0.469638 0.684718 0.71667 -0.595142 2.364538 -0.468
37
+ Cu Cu3 1 0.63459544 0.32677615 0.79957560 1 0.992052 0.018037 0.667882 0.687545 0.023194 2.3743 0.017
38
+ Cu Cu4 1 0.54672993 0.29912751 0.16785023 1 1.011249 0.463979 0.676707 0.701816 0.586971 2.383785 0.462
39
+ Cu Cu5 1 0.54684510 0.70045197 0.83224515 1 0.988877 -0.011647 0.663271 0.677835 -0.014849 2.388137 -0.011
40
+ Cu Cu6 1 0.04677539 0.83216757 0.29902882 1 1.0137 0.470369 0.678816 0.704863 0.595463 2.381793 0.469
41
+ Cu Cu7 1 0.04682981 0.16775120 0.70051792 1 0.986934 -0.018007 0.661322 0.67555 -0.023124 2.38951 -0.017
42
+ H H8 1 0.36058112 0.32572070 0.68320258 1 0.099624 -3.5e-05 0.102509 0.121175 -4.8e-05 1.011098 0.0
43
+ H H9 1 0.36028661 0.67452841 0.31678378 1 0.080363 0.000122 0.102476 0.121298 0.000107 1.010669 0.0
44
+ H H10 1 0.86040167 0.31683923 0.32564029 1 0.081414 9.3e-05 0.10251 0.121251 6.1e-05 1.010661 0.0
45
+ H H11 1 0.86052024 0.68328126 0.67440521 1 0.097801 -2e-06 0.102493 0.121225 -0.0 1.010983 0.0
46
+ H H12 1 0.44282640 0.43463106 0.64199015 1 0.042509 -0.000323 0.097073 0.109096 -0.000155 0.988023 0.0
47
+ H H13 1 0.44246863 0.56553183 0.35791182 1 0.046496 4.8e-05 0.09765 0.11036 2.7e-05 0.986943 0.0
48
+ H H14 1 0.94259901 0.35802998 0.43460112 1 0.045573 -0.000285 0.097354 0.109575 -0.000131 0.987415 0.0
49
+ H H15 1 0.94273630 0.64207634 0.56549554 1 0.044135 1.3e-05 0.097304 0.109725 6e-06 0.987533 0.0
50
+ H H16 1 0.40145148 0.38902079 0.45639237 1 0.05127 0.000123 0.097858 0.107968 0.00012 0.995587 0.0
51
+ H H17 1 0.40112545 0.61089783 0.54350447 1 0.051802 -2.2e-05 0.098219 0.108311 -2.2e-05 0.99643 0.0
52
+ H H18 1 0.90134709 0.54366041 0.38899537 1 0.050861 0.000121 0.09809 0.108182 0.000114 0.995184 0.0
53
+ H H19 1 0.90124047 0.45649907 0.61083981 1 0.051182 -5e-06 0.098082 0.107983 -9e-06 0.995965 0.0
54
+ H H20 1 0.27176232 0.40886008 0.52736387 1 0.001396 -1.3e-05 0.091341 0.085702 7e-06 1.024674 0.0
55
+ H H21 1 0.27146030 0.59121284 0.47249077 1 0.001962 7.5e-05 0.091875 0.086858 2.9e-05 1.023873 0.0
56
+ H H22 1 0.77164581 0.47271818 0.40884912 1 0.002414 6.3e-05 0.091733 0.086313 4e-05 1.024168 0.0
57
+ H H23 1 0.77159358 0.52756619 0.59120951 1 0.002005 1e-06 0.091686 0.08636 -3e-06 1.024178 0.0
58
+ H H24 1 0.63934608 0.41662287 0.54196277 1 0.054972 -5e-06 0.087604 0.123033 -8e-06 1.037939 0.0
59
+ H H25 1 0.63896252 0.58324808 0.45785622 1 0.05534 1.2e-05 0.088038 0.123824 1.5e-05 1.037129 0.0
60
+ H H26 1 0.13908166 0.45806884 0.41682823 1 0.054893 9e-06 0.087968 0.123516 1e-05 1.037372 0.0
61
+ H H27 1 0.13927207 0.54212053 0.58345136 1 0.055687 7e-06 0.088065 0.123485 1e-06 1.037637 0.0
62
+ H H28 1 0.59536504 0.32278252 0.44591945 1 0.096693 0.000161 0.093905 0.153039 0.000145 1.036782 0.0
63
+ H H29 1 0.59538285 0.67692558 0.55414248 1 0.094658 -2.1e-05 0.094192 0.153154 -1.9e-05 1.036088 0.0
64
+ H H30 1 0.09530661 0.55419991 0.32300361 1 0.094626 0.000146 0.09407 0.15308 0.000128 1.036478 0.0
65
+ H H31 1 0.09548983 0.44592807 0.67711925 1 0.12336 5e-06 0.094171 0.153061 6e-06 1.036578 0.0
66
+ H H32 1 0.71730090 0.29781413 0.52898123 1 0.070184 1e-06 0.10042 0.15555 -4e-06 0.97308 0.0
67
+ H H33 1 0.71714348 0.70193589 0.47103123 1 0.072815 1.4e-05 0.100602 0.155849 -0.0 0.972345 0.0
68
+ H H34 1 0.21718742 0.47106624 0.29813740 1 0.071612 1.6e-05 0.100506 0.155692 -5e-06 0.972372 0.0
69
+ H H35 1 0.21728902 0.52899600 0.70223186 1 0.071175 -2e-06 0.100497 0.155699 -1e-06 0.973077 0.0
70
+ H H36 1 0.06377489 0.19964068 0.05147117 1 0.108784 -8.5e-05 0.09505 0.154555 -5.6e-05 1.024882 0.0
71
+ H H37 1 0.06380447 0.80039996 0.94828407 1 0.107773 1.2e-05 0.09537 0.154662 1.2e-05 1.024586 0.0
72
+ H H38 1 0.56384984 0.94829249 0.19964893 1 0.108466 -9.8e-05 0.095021 0.154344 -6.2e-05 1.025101 0.0
73
+ H H39 1 0.56367405 0.05150801 0.80045511 1 0.108016 1.6e-05 0.095397 0.154795 1.2e-05 1.024252 0.0
74
+ H H40 1 0.97583556 0.12078695 0.96877592 1 0.046896 2.1e-05 0.099505 0.15192 1.5e-05 0.978497 0.0
75
+ H H41 1 0.97608996 0.87932529 0.03101336 1 0.048942 -6e-06 0.099525 0.152179 3e-06 0.977838 0.0
76
+ H H42 1 0.47593710 0.03098819 0.12076821 1 0.04702 -2e-06 0.09935 0.151704 7e-06 0.97822 0.0
77
+ H H43 1 0.47597260 0.96873912 0.87933137 1 0.047686 1e-05 0.099512 0.15234 8e-06 0.978158 0.0
78
+ H H44 1 0.97785341 0.25759338 0.94954299 1 0.059346 -0.0 0.094766 0.142408 1e-06 0.992942 0.0
79
+ H H45 1 0.97800679 0.74250021 0.05025760 1 0.063242 3.6e-05 0.095206 0.143151 2.2e-05 0.992476 0.0
80
+ H H46 1 0.47787740 0.05021736 0.25756714 1 0.060602 3.6e-05 0.094864 0.142758 2.6e-05 0.992586 0.0
81
+ H H47 1 0.47792781 0.94948355 0.74251973 1 0.061049 -3e-06 0.094847 0.142326 -3e-06 0.992926 0.0
82
+ H H48 1 0.20756673 0.33296118 0.04252754 1 0.061399 3.3e-05 0.097865 0.105838 -5e-06 0.999276 0.0
83
+ H H49 1 0.20766013 0.66678839 0.95728487 1 0.059737 -4.6e-05 0.097957 0.105989 -1.7e-05 0.999743 0.0
84
+ H H50 1 0.70767539 0.95730913 0.33311501 1 0.060953 -2.6e-05 0.098017 0.10613 -2.9e-05 0.998757 0.0
85
+ H H51 1 0.70748642 0.04255583 0.66695713 1 0.060373 -0.0 0.098095 0.106004 1e-06 0.99953 0.0
86
+ H H52 1 0.30670150 0.41014920 0.97128743 1 0.050855 4.9e-05 0.097288 0.099086 6e-06 0.977294 0.0
87
+ H H53 1 0.30683889 0.58972278 0.02860182 1 0.051271 -6.5e-05 0.097676 0.100019 -2.4e-05 0.97673 0.0
88
+ H H54 1 0.80687345 0.02863562 0.41021422 1 0.050409 -1.2e-05 0.097664 0.099765 -1.6e-05 0.976768 0.0
89
+ H H55 1 0.80662276 0.97131534 0.58982944 1 0.051397 2e-06 0.097458 0.099608 1e-06 0.976768 0.0
90
+ H H56 1 0.27689081 0.29450902 0.81570893 1 0.066613 2.5e-05 0.099995 0.116931 3.7e-05 1.014056 0.0
91
+ H H57 1 0.27694241 0.70524769 0.18413145 1 0.066295 -0.000141 0.100089 0.117591 -0.000119 1.013891 0.0
92
+ H H58 1 0.77681248 0.18420533 0.29475024 1 0.067989 -0.000121 0.100031 0.117336 -8.3e-05 1.01371 0.0
93
+ H H59 1 0.77699314 0.81576361 0.70546917 1 0.065934 4e-06 0.100075 0.117336 2e-06 1.013883 0.0
94
+ H H60 1 0.14548156 0.35480568 0.85631780 1 0.057667 0.000349 0.09798 0.110115 0.000169 0.988569 0.0
95
+ H H61 1 0.14548312 0.64511003 0.14340559 1 0.058134 -7e-06 0.098469 0.111136 1e-06 0.987969 0.0
96
+ H H62 1 0.64540961 0.14344158 0.35492857 1 0.057058 0.000342 0.098345 0.111009 0.000168 0.987932 0.0
97
+ H H63 1 0.64552661 0.85631919 0.64523968 1 0.057948 4e-06 0.098045 0.110238 3e-06 0.988677 0.0
98
+ H H64 1 0.34583386 0.17787652 0.98881365 1 0.093547 0.000939 0.109587 0.078782 0.000441 0.985595 0.001
99
+ H H65 1 0.34591458 0.82210115 0.01132339 1 0.09513 8.7e-05 0.110071 0.079325 6.4e-05 0.98579 0.0
100
+ H H66 1 0.84581708 0.01125963 0.17792942 1 0.094142 0.001064 0.109951 0.079447 0.000523 0.984674 0.001
101
+ H H67 1 0.84586105 0.98877146 0.82216297 1 0.094045 -2.5e-05 0.109736 0.078738 -1.3e-05 0.986507 0.0
102
+ H H68 1 0.37279780 0.19239229 0.50932116 1 0.107365 -0.001267 0.111348 0.082617 -0.000646 0.977538 -0.001
103
+ H H69 1 0.37262429 0.80770151 0.49063169 1 0.105744 -6.9e-05 0.11171 0.083055 -6e-05 0.977938 0.0
104
+ H H70 1 0.87263478 0.49063717 0.19236386 1 0.107267 -0.001372 0.111597 0.0829 -0.000725 0.977144 -0.001
105
+ H H71 1 0.87283802 0.50940935 0.80763342 1 0.107499 3e-05 0.111614 0.082816 1.7e-05 0.978245 0.0
106
+ C C72 1 0.19094482 0.21849851 0.53674600 1 1.510396 -0.000573 0.216222 0.576744 -0.001509 4.083238 -0.001
107
+ C C73 1 0.19086678 0.78171635 0.46310664 1 1.516679 -0.000268 0.217051 0.577678 0.000355 4.082935 -0.001
108
+ C C74 1 0.69084952 0.46336867 0.21833161 1 1.51358 -0.000832 0.217358 0.57869 -0.001176 4.082038 -0.002
109
+ C C75 1 0.69099884 0.53699179 0.78157243 1 1.515127 -4e-05 0.216965 0.576997 -1.5e-05 4.083121 0.0
110
+ C C76 1 0.48530011 0.28580045 0.95901614 1 1.518251 0.000319 0.214581 0.574409 0.001341 4.085981 0.0
111
+ C C77 1 0.48517925 0.71400016 0.04120027 1 1.52309 0.000534 0.214965 0.574646 -0.000156 4.086034 0.001
112
+ C C78 1 0.98520849 0.04094258 0.28595307 1 1.516849 0.000833 0.215307 0.575326 0.001203 4.085615 0.002
113
+ C C79 1 0.98522579 0.95879758 0.71419544 1 1.524041 2.2e-05 0.214591 0.573404 -4e-06 4.086553 0.0
114
+ C C80 1 0.41472457 0.35610648 0.62018526 1 -0.096529 -0.00047 -0.150589 -0.183255 -0.000351 3.912186 0.0
115
+ C C81 1 0.41438974 0.64403714 0.37981078 1 -0.080832 0.000362 -0.150515 -0.183584 0.00027 3.911658 0.0
116
+ C C82 1 0.91453580 0.37987156 0.35607204 1 -0.082066 -0.0001 -0.150433 -0.183166 -7.9e-05 3.91247 0.0
117
+ C C83 1 0.91462052 0.62023330 0.64398314 1 -0.094923 7e-06 -0.150604 -0.183452 7e-06 3.911543 0.0
118
+ C C84 1 0.34708159 0.35707722 0.51856767 1 0.010647 -0.000491 -0.161721 -0.173112 -0.000261 3.890688 0.0
119
+ C C85 1 0.34678564 0.64296238 0.48138529 1 0.012406 -0.000248 -0.162026 -0.174682 -0.000174 3.891583 0.0
120
+ C C86 1 0.84694026 0.48147467 0.35707186 1 0.011052 -0.000735 -0.161839 -0.173696 -0.000426 3.890301 -0.001
121
+ C C87 1 0.84695939 0.51864933 0.64292553 1 0.010611 -2e-06 -0.161897 -0.174042 -5e-06 3.891486 0.0
122
+ C C88 1 0.63094096 0.33383083 0.52394673 1 -0.197272 9.3e-05 -0.236051 -0.404982 8.1e-05 3.907137 0.0
123
+ C C89 1 0.63074796 0.66601173 0.47605464 1 -0.196186 0.000183 -0.235988 -0.405246 9.4e-05 3.906737 0.0
124
+ C C90 1 0.13078359 0.47613524 0.33404366 1 -0.195836 0.00028 -0.236422 -0.405227 0.000175 3.906985 0.0
125
+ C C91 1 0.13093389 0.52399320 0.66620530 1 -0.224609 4e-06 -0.235917 -0.404826 5e-06 3.906965 0.0
126
+ C C92 1 0.03053906 0.19036353 0.97243733 1 -0.168781 8.6e-05 -0.230314 -0.395833 4.5e-05 3.887944 0.0
127
+ C C93 1 0.03069814 0.80969131 0.02731783 1 -0.172295 -0.000229 -0.229784 -0.395317 -0.000119 3.886695 0.0
128
+ C C94 1 0.53059091 0.02731508 0.19038012 1 -0.16901 -0.000172 -0.229508 -0.394261 -0.000101 3.886616 0.0
129
+ C C95 1 0.53061434 0.97243300 0.80973778 1 -0.169688 1.9e-05 -0.229836 -0.395761 2.1e-05 3.887967 0.0
130
+ C C96 1 0.27191519 0.33106300 0.97968493 1 -0.034052 0.000862 -0.15869 -0.168821 0.000542 3.888166 0.001
131
+ C C97 1 0.27201863 0.66876823 0.02010936 1 -0.032931 0.000229 -0.158358 -0.169584 0.000171 3.887887 0.0
132
+ C C98 1 0.77197546 0.02019693 0.33118179 1 -0.033749 0.001073 -0.158571 -0.169138 0.0007 3.888162 0.001
133
+ C C99 1 0.77189331 0.97976442 0.66890865 1 -0.033317 1e-06 -0.158663 -0.169677 3e-06 3.888352 0.0
134
+ C C100 1 0.21314770 0.29890425 0.87881737 1 -0.094911 0.00053 -0.150735 -0.18122 0.000383 3.912649 0.0
135
+ C C101 1 0.21325558 0.70089782 0.12095918 1 -0.091575 -0.000375 -0.150677 -0.182075 -0.000271 3.91282 0.0
136
+ C C102 1 0.71312884 0.12103380 0.29907564 1 -0.093535 0.000149 -0.150709 -0.181912 0.000108 3.913066 0.0
137
+ C C103 1 0.71323465 0.87887825 0.70107141 1 -0.093186 -4e-06 -0.150512 -0.181234 -1e-06 3.912648 0.0
138
+ C C104 1 0.31831585 0.23673885 0.19456988 1 1.391606 0.000886 0.208216 0.351519 0.000607 4.221741 0.002
139
+ C C105 1 0.31869687 0.76332100 0.80536940 1 1.391558 -0.000264 0.208443 0.347411 -0.000231 4.232102 0.0
140
+ C C106 1 0.81832941 0.80540608 0.23666432 1 1.391165 0.000733 0.208511 0.351421 0.000432 4.223011 0.002
141
+ C C107 1 0.81864956 0.19464754 0.76324658 1 1.392245 -3.7e-05 0.2081 0.347479 -1e-05 4.232018 0.0
142
+ C C108 1 0.37122575 0.25706616 0.01269405 1 0.339747 0.001881 0.008532 0.030591 0.001717 3.881099 0.0
143
+ C C109 1 0.37127929 0.74295178 0.98733436 1 0.338518 -0.003845 0.009473 0.030821 -0.002766 3.876237 -0.003
144
+ C C110 1 0.87116731 0.98727664 0.25709597 1 0.33965 -0.002044 0.008664 0.03068 -0.001097 3.881799 -0.003
145
+ C C111 1 0.87121955 0.01267077 0.74300473 1 0.340334 6.3e-05 0.009083 0.030135 4.8e-05 3.878559 0.0
146
+ C C112 1 0.30552039 0.24850739 0.48425327 1 0.325281 -0.001855 0.007898 0.03201 -0.001688 3.873752 0.0
147
+ C C113 1 0.30539804 0.75159702 0.51571856 1 0.327478 0.003645 0.008356 0.031123 0.002616 3.870689 0.003
148
+ C C114 1 0.80544481 0.51579328 0.24849503 1 0.326957 0.001855 0.008019 0.032865 0.000959 3.873468 0.003
149
+ C C115 1 0.80555914 0.48433588 0.75154370 1 0.325336 -4e-05 0.008321 0.03072 -2.9e-05 3.871553 0.0
150
+ C C116 1 0.36538935 0.25497213 0.30233966 1 1.351818 -0.000683 0.208583 0.350809 -0.000391 4.222389 -0.002
151
+ C C117 1 0.36525852 0.74516683 0.69767341 1 1.351882 0.000298 0.209537 0.34773 0.00025 4.230795 0.0
152
+ C C118 1 0.86543270 0.69771342 0.25488047 1 1.350845 -0.000503 0.209474 0.351651 -0.000198 4.22218 -0.001
153
+ C C119 1 0.86525627 0.30236276 0.74507402 1 1.351382 2.7e-05 0.208941 0.34741 5e-06 4.23059 0.0
154
+ S S120 1 0.54100952 0.27200411 0.62038210 1 0.010223 0.001002 -0.012088 0.029986 0.000666 2.873555 0.001
155
+ S S121 1 0.54069094 0.72817356 0.37987145 1 0.009564 -0.001107 -0.011183 0.02898 -0.000784 2.870278 -0.002
156
+ S S122 1 0.04082576 0.37981999 0.27201261 1 0.010283 0.00016 -0.011846 0.028478 3.7e-05 2.872497 -0.001
157
+ S S123 1 0.04090931 0.62032286 0.72814540 1 0.010229 -3.6e-05 -0.011564 0.030408 -1.9e-05 2.871226 0.0
158
+ S S124 1 0.14861365 0.17067533 0.88204364 1 0.014509 -0.002093 -0.014115 0.029595 -0.001361 2.849512 -0.002
159
+ S S125 1 0.14891812 0.82924261 0.11767201 1 0.013573 0.001527 -0.013011 0.028744 0.001059 2.847427 0.002
160
+ S S126 1 0.64867934 0.11775140 0.17081559 1 0.01266 -0.000842 -0.014218 0.027205 -0.000456 2.849861 0.001
161
+ S S127 1 0.64883007 0.88212237 0.82936583 1 0.015015 8.5e-05 -0.013 0.03083 4.1e-05 2.847011 0.0
162
+ N N128 1 0.28665338 0.23936363 0.37400639 1 -1.183053 -0.077728 -0.412766 -0.413749 -0.050231 3.651794 -0.064
163
+ N N129 1 0.28662523 0.76106206 0.62599664 1 -1.174632 0.002352 -0.407431 -0.401041 0.001473 3.642831 0.002
164
+ N N130 1 0.78668041 0.62601581 0.23934524 1 -1.181654 -0.077246 -0.412356 -0.413895 -0.049985 3.651271 -0.064
165
+ N N131 1 0.78668812 0.37407445 0.76099576 1 -1.174371 0.001289 -0.407828 -0.401189 0.000866 3.644078 0.001
166
+ N N132 1 0.39384990 0.26119655 0.12259337 1 -1.206525 0.080868 -0.414605 -0.416206 0.052107 3.664051 0.066
167
+ N N133 1 0.39424789 0.73939312 0.87739630 1 -1.198499 -0.002599 -0.4092 -0.403747 -0.001622 3.656812 -0.002
168
+ N N134 1 0.89382993 0.87741245 0.26104984 1 -1.205808 0.080101 -0.414135 -0.415613 0.051697 3.664786 0.066
169
+ N N135 1 0.89416366 0.12259469 0.73927388 1 -1.198781 -0.001121 -0.409384 -0.403993 -0.000761 3.658074 -0.001
170
+ O O136 1 0.57180945 0.31594210 0.01296988 1 -1.1053 0.076845 -0.312303 -0.519283 0.049353 2.301177 0.071
171
+ O O137 1 0.57169785 0.68378534 0.98742107 1 -1.103772 -0.002951 -0.310674 -0.516034 -0.001711 2.299588 -0.003
172
+ O O138 1 0.07183101 0.98697267 0.31583573 1 -1.104359 0.076821 -0.311968 -0.519305 0.049515 2.300316 0.07
173
+ O O139 1 0.07162548 0.01257196 0.68369984 1 -1.104283 -0.00228 -0.310839 -0.515677 -0.001472 2.301269 -0.002
174
+ O O140 1 0.10209395 0.19733332 0.48121468 1 -1.114826 -0.073946 -0.315131 -0.524258 -0.047622 2.294331 -0.068
175
+ O O141 1 0.10190194 0.80240558 0.51852245 1 -1.111386 0.00268 -0.31331 -0.520575 0.001553 2.293063 0.003
176
+ O O142 1 0.60192240 0.51894595 0.19755209 1 -1.113944 -0.073726 -0.314958 -0.524704 -0.047653 2.29341 -0.068
177
+ O O143 1 0.60214252 0.48159312 0.80273374 1 -1.11341 0.002019 -0.314 -0.520977 0.001315 2.29492 0.002
178
+ O O144 1 0.19009069 0.21762241 0.63526354 1 -1.086391 -0.01364 -0.317672 -0.488616 -0.008707 2.353396 -0.011
179
+ O O145 1 0.19028369 0.78315716 0.36455177 1 -1.093835 0.042232 -0.318638 -0.49236 0.027337 2.351113 0.038
180
+ O O146 1 0.69003446 0.36485885 0.21686843 1 -1.089005 0.028555 -0.318343 -0.491582 0.01863 2.352801 0.026
181
+ O O147 1 0.69023471 0.63555117 0.78241424 1 -1.088425 -0.000707 -0.317236 -0.487957 -0.00047 2.352425 -0.001
182
+ O O148 1 0.48787188 0.27970579 0.86054262 1 -1.086217 0.014393 -0.31865 -0.489705 0.0092 2.340829 0.012
183
+ O O149 1 0.48749277 0.71975237 0.13972779 1 -1.090771 -0.047372 -0.31993 -0.493651 -0.030598 2.34053 -0.042
184
+ O O150 1 0.98773045 0.13943732 0.28042932 1 -1.085351 -0.032819 -0.31931 -0.49245 -0.021332 2.342752 -0.03
185
+ O O151 1 0.98776594 0.86030512 0.72049356 1 -1.090359 0.000706 -0.31821 -0.488889 0.000468 2.34083 0.001
186
+ O O152 1 0.21453818 0.20264381 0.18300841 1 -1.097242 -0.06625 -0.29883 -0.461183 -0.042597 2.306763 -0.06
187
+ O O153 1 0.21479789 0.79661755 0.81706279 1 -1.082675 0.001734 -0.289716 -0.446747 0.001134 2.309633 0.002
188
+ O O154 1 0.71447364 0.81687578 0.20267273 1 -1.095757 -0.067397 -0.298029 -0.460233 -0.043306 2.307712 -0.061
189
+ O O155 1 0.71480070 0.18294942 0.79662422 1 -1.084125 0.002331 -0.290075 -0.447235 0.001493 2.309929 0.002
190
+ O O156 1 0.47158884 0.28348604 0.31375864 1 -1.106686 0.064466 -0.301995 -0.471655 0.041657 2.320721 0.059
191
+ O O157 1 0.47117007 0.71654505 0.68620123 1 -1.092285 -0.00173 -0.293339 -0.457821 -0.001136 2.321335 -0.002
192
+ O O158 1 0.97166674 0.68637278 0.28331114 1 -1.106214 0.065505 -0.301721 -0.471062 0.042297 2.320218 0.06
193
+ O O159 1 0.97116285 0.31383255 0.71644300 1 -1.093909 -0.002425 -0.293851 -0.458371 -0.001568 2.32153 -0.002
qmof_database/relaxed_structures/qmof-1a0195d.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH6C6(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.94457703
5
+ _cell_length_b 10.79271785
6
+ _cell_length_c 12.33603347
7
+ _cell_angle_alpha 97.88686542
8
+ _cell_angle_beta 90.00001830
9
+ _cell_angle_gamma 90.00082300
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH6C6(NO3)2
12
+ _chemical_formula_sum 'Sr4 H24 C24 N8 O24'
13
+ _cell_volume 915.85051575
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
+ Sr Sr0 1 0.82247588 0.44355662 0.63081939 1 0 1.59442 0 1.091787 0 0 1.443809 0 1.459794 0 0 1.482218 0 1.415621 0 0 0.957691 1.415656 0 1.49087 0
49
+ Sr Sr1 1 0.32248433 0.05644402 0.86918124 1 0 1.594418 0 1.09174 0 0 1.443787 0 1.459766 0 0 1.482199 0 1.415583 0 0 0.957655 1.415634 0 1.490847 0
50
+ Sr Sr2 1 0.17751912 0.55644030 0.36917527 1 0 1.594429 0 1.091725 0 0 1.443825 0 1.45971 0 0 1.482239 0 1.415533 0 0 0.957674 1.415675 0 1.490783 0
51
+ Sr Sr3 1 0.67753083 0.94356187 0.13082719 1 0 1.594447 0 1.091757 0 0 1.443729 0 1.459909 0 0 1.482144 0 1.415727 0 0 0.957625 1.415571 0 1.490988 0
52
+ H H4 1 0.69322562 0.61265626 0.09909538 1 0 0.108132 0 0.979504 0 0 0.115614 0 1.039656 0 0 0.119789 0 1.0369 0 0 0.127568 0.112394 0 1.042072 0
53
+ H H5 1 0.19321428 0.88734789 0.40090645 1 0 0.108153 0 0.979381 0 0 0.115555 0 1.039619 0 0 0.119775 0 1.036809 0 0 0.127573 0.112337 0 1.042038 0
54
+ H H6 1 0.30676073 0.38733107 0.90089277 1 0 0.108095 0 0.979331 0 0 0.115503 0 1.039568 0 0 0.119686 0 1.036817 0 0 0.127514 0.112282 0 1.041983 0
55
+ H H7 1 0.80674904 0.11265084 0.59910866 1 0 0.108045 0 0.979436 0 0 0.115498 0 1.039614 0 0 0.11967 0 1.036868 0 0 0.127553 0.112278 0 1.042031 0
56
+ H H8 1 0.73568671 0.63434313 0.89920596 1 0 0.093645 0 0.955915 0 0 0.099286 0 1.021435 0 0 0.103753 0 1.017256 0 0 0.123168 0.09622 0 1.024201 0
57
+ H H9 1 0.23569619 0.86566245 0.60079819 1 0 0.093684 0 0.95574 0 0 0.099318 0 1.021289 0 0 0.103778 0 1.017107 0 0 0.123122 0.096253 0 1.02406 0
58
+ H H10 1 0.26433132 0.36565296 0.10079106 1 0 0.093777 0 0.955735 0 0 0.099402 0 1.021265 0 0 0.103869 0 1.017088 0 0 0.123201 0.096337 0 1.02403 0
59
+ H H11 1 0.76431032 0.13433334 0.39921341 1 0 0.09378 0 0.95579 0 0 0.09939 0 1.021344 0 0 0.103852 0 1.017169 0 0 0.123193 0.096326 0 1.024108 0
60
+ H H12 1 0.17460075 0.57942797 0.79003067 1 0 0.400008 0 0.90094 0 0 0.360259 0 0.986321 0 0 0.371636 0 0.969831 0 0 0.297934 0.352172 0 0.998032 0
61
+ H H13 1 0.67459761 0.92056580 0.70997161 1 0 0.399978 0 0.901076 0 0 0.360238 0 0.986371 0 0 0.371613 0 0.969884 0 0 0.297912 0.352152 0 0.998081 0
62
+ H H14 1 0.82537985 0.42058775 0.20996807 1 0 0.399814 0 0.901153 0 0 0.360081 0 0.98656 0 0 0.371458 0 0.970073 0 0 0.297804 0.351994 0 0.998272 0
63
+ H H15 1 0.32538587 0.07941271 0.29002793 1 0 0.399876 0 0.901137 0 0 0.360138 0 0.9865 0 0 0.371514 0 0.970013 0 0 0.297817 0.35205 0 0.998213 0
64
+ H H16 1 0.06512382 0.69458684 0.76906304 1 0 0.426111 0 0.845713 0 0 0.399686 0 0.914072 0 0 0.409857 0 0.899085 0 0 0.311213 0.392418 0 0.922988 0
65
+ H H17 1 0.56511664 0.80540979 0.73094270 1 0 0.426139 0 0.845614 0 0 0.399659 0 0.914097 0 0 0.409842 0 0.899099 0 0 0.311219 0.392392 0 0.92297 0
66
+ H H18 1 0.93485245 0.30542670 0.23092821 1 0 0.426147 0 0.84564 0 0 0.399668 0 0.914114 0 0 0.409849 0 0.899111 0 0 0.311181 0.392398 0 0.923039 0
67
+ H H19 1 0.43485820 0.19457606 0.26907615 1 0 0.426119 0 0.845654 0 0 0.399637 0 0.91415 0 0 0.409818 0 0.899148 0 0 0.311155 0.392366 0 0.923054 0
68
+ H H20 1 0.57790971 0.34298412 0.42168755 1 0 0.416163 0 0.892608 0 0 0.385654 0 0.956449 0 0 0.395707 0 0.941591 0 0 0.296011 0.378485 0 0.967024 0
69
+ H H21 1 0.07791154 0.15701801 0.07831338 1 0 0.416149 0 0.892599 0 0 0.385637 0 0.956448 0 0 0.395692 0 0.941588 0 0 0.295994 0.378469 0 0.967022 0
70
+ H H22 1 0.42208961 0.65700817 0.57830752 1 0 0.416101 0 0.892674 0 0 0.385637 0 0.956437 0 0 0.395688 0 0.941582 0 0 0.296002 0.37847 0 0.96701 0
71
+ H H23 1 0.92209642 0.84299266 0.92169790 1 0 0.416107 0 0.892683 0 0 0.385622 0 0.956482 0 0 0.395673 0 0.94163 0 0 0.296007 0.378454 0 0.967056 0
72
+ H H24 1 0.78588953 0.36859604 0.37873349 1 0 0.418481 0 0.889463 0 0 0.390669 0 0.948216 0 0 0.401634 0 0.932067 0 0 0.294408 0.382842 0 0.959719 0
73
+ H H25 1 0.28588073 0.13140340 0.12126890 1 0 0.418405 0 0.889581 0 0 0.390585 0 0.948346 0 0 0.401552 0 0.932194 0 0 0.294374 0.382759 0 0.959848 0
74
+ H H26 1 0.21409395 0.63140548 0.62125995 1 0 0.418459 0 0.889466 0 0 0.390639 0 0.94824 0 0 0.401604 0 0.932091 0 0 0.294376 0.382816 0 0.95974 0
75
+ H H27 1 0.71411858 0.86859509 0.87874051 1 0 0.418378 0 0.889595 0 0 0.390527 0 0.94839 0 0 0.401511 0 0.932226 0 0 0.294357 0.382696 0 0.959895 0
76
+ C C28 1 0.81696828 0.33283790 0.89054055 1 0 0.058178 0 3.696275 0 0 0.055763 0 3.946795 0 0 0.05547 0 3.962219 0 0 0.135653 0.055414 0 3.937009 0
77
+ C C29 1 0.31696461 0.16717488 0.60946196 1 0 0.058211 0 3.696279 0 0 0.056179 0 3.946345 0 0 0.055892 0 3.961761 0 0 0.135734 0.055827 0 3.936568 0
78
+ C C30 1 0.18305407 0.66716380 0.10945697 1 0 0.058389 0 3.696342 0 0 0.056009 0 3.946791 0 0 0.055719 0 3.962209 0 0 0.135637 0.055658 0 3.937009 0
79
+ C C31 1 0.68303902 0.83282329 0.39054011 1 0 0.058226 0 3.696506 0 0 0.056091 0 3.94666 0 0 0.055804 0 3.962076 0 0 0.13574 0.055738 0 3.936886 0
80
+ C C32 1 0.76882557 0.31887273 0.99904463 1 0 0.067844 0 3.662046 0 0 0.065673 0 3.911038 0 0 0.066087 0 3.926074 0 0 0.138235 0.065252 0 3.901237 0
81
+ C C33 1 0.26881636 0.18114338 0.50095896 1 0 0.067786 0 3.662003 0 0 0.065405 0 3.911103 0 0 0.065815 0 3.926136 0 0 0.138143 0.064989 0 3.901303 0
82
+ C C34 1 0.23118382 0.68113846 0.00095696 1 0 0.067854 0 3.662084 0 0 0.065813 0 3.910824 0 0 0.066232 0 3.925863 0 0 0.138261 0.06539 0 3.901026 0
83
+ C C35 1 0.73116711 0.81885198 0.49904287 1 0 0.067791 0 3.661881 0 0 0.065515 0 3.910853 0 0 0.065924 0 3.925893 0 0 0.138209 0.065096 0 3.90106 0
84
+ C C36 1 0.72470248 0.53200320 0.03795113 1 0 0.079815 0 3.659761 0 0 0.046581 0 3.927922 0 0 0.049371 0 3.942974 0 0 0.05402 0.044698 0 3.918025 0
85
+ C C37 1 0.22470310 0.96800283 0.46204438 1 0 0.079817 0 3.659585 0 0 0.046699 0 3.927677 0 0 0.04946 0 3.942703 0 0 0.053988 0.044811 0 3.917797 0
86
+ C C38 1 0.27529396 0.46800286 0.96203947 1 0 0.07996 0 3.659713 0 0 0.0469 0 3.927719 0 0 0.049676 0 3.942766 0 0 0.054091 0.045015 0 3.917827 0
87
+ C C39 1 0.77528757 0.03199357 0.53795997 1 0 0.080065 0 3.659515 0 0 0.046985 0 3.927506 0 0 0.049774 0 3.942555 0 0 0.054104 0.045098 0 3.917621 0
88
+ C C40 1 0.75021501 0.54345318 0.92769830 1 0 0.089241 0 3.688607 0 0 0.058164 0 3.96023 0 0 0.060689 0 3.975361 0 0 0.059169 0.056455 0 3.949767 0
89
+ C C41 1 0.25021790 0.95655031 0.57229756 1 0 0.08934 0 3.688617 0 0 0.058231 0 3.960281 0 0 0.060766 0 3.975414 0 0 0.059289 0.05652 0 3.949819 0
90
+ C C42 1 0.24980302 0.45653962 0.07228708 1 0 0.089069 0 3.68845 0 0 0.057972 0 3.960105 0 0 0.060496 0 3.975237 0 0 0.059089 0.056262 0 3.949641 0
91
+ C C43 1 0.74977998 0.04344274 0.42771542 1 0 0.089077 0 3.688689 0 0 0.05798 0 3.960372 0 0 0.060512 0 3.975495 0 0 0.059197 0.056271 0 3.949905 0
92
+ C C44 1 0.90890644 0.22971753 0.81066677 1 0 0.653918 0 3.929019 0 0 0.600378 0 4.235629 0 0 0.634639 0 4.226163 0 0 0.226374 0.577179 0 4.241139 0
93
+ C C45 1 0.40889799 0.27030067 0.68933381 1 0 0.654007 0 3.929282 0 0 0.600354 0 4.235923 0 0 0.634617 0 4.22646 0 0 0.226494 0.577149 0 4.241433 0
94
+ C C46 1 0.09111016 0.77028029 0.18932716 1 0 0.654046 0 3.928891 0 0 0.600369 0 4.2357 0 0 0.63463 0 4.226241 0 0 0.226406 0.577171 0 4.241209 0
95
+ C C47 1 0.59110564 0.72969937 0.31066843 1 0 0.654033 0 3.92902 0 0 0.600416 0 4.235646 0 0 0.634676 0 4.226182 0 0 0.226486 0.577209 0 4.241162 0
96
+ C C48 1 0.74268964 0.19315932 0.03838381 1 0 0.669612 0 3.896872 0 0 0.61181 0 4.199674 0 0 0.647163 0 4.18829 0 0 0.231092 0.587774 0 4.206585 0
97
+ C C49 1 0.24268227 0.30685270 0.46161723 1 0 0.669572 0 3.897077 0 0 0.611799 0 4.199908 0 0 0.647154 0 4.188524 0 0 0.230985 0.587761 0 4.206822 0
98
+ C C50 1 0.25732264 0.80684906 0.96161754 1 0 0.669324 0 3.897284 0 0 0.611569 0 4.199955 0 0 0.646908 0 4.188598 0 0 0.230939 0.587535 0 4.20686 0
99
+ C C51 1 0.75729832 0.69314453 0.53838476 1 0 0.669607 0 3.897097 0 0 0.611852 0 4.199862 0 0 0.647204 0 4.188478 0 0 0.231062 0.587816 0 4.20678 0
100
+ N N52 1 0.80079001 0.44479003 0.85555854 1 0 -0.32704 0 3.188964 0 0 -0.283887 0 3.455533 0 0 -0.292275 0 3.470342 0 0 -0.326761 -0.278187 0 3.445839 0
101
+ N N53 1 0.30077806 0.05521319 0.64444151 1 0 -0.327187 0 3.188845 0 0 -0.28414 0 3.455335 0 0 -0.292531 0 3.470133 0 0 -0.326818 -0.278436 0 3.445647 0
102
+ N N54 1 0.19923522 0.55521143 0.14443328 1 0 -0.327169 0 3.188942 0 0 -0.28404 0 3.455522 0 0 -0.292426 0 3.470325 0 0 -0.32671 -0.278341 0 3.445832 0
103
+ N N55 1 0.69921981 0.94478131 0.35556187 1 0 -0.327064 0 3.188852 0 0 -0.283982 0 3.455353 0 0 -0.292366 0 3.470146 0 0 -0.326812 -0.278279 0 3.445663 0
104
+ N N56 1 0.73160588 0.41980382 0.07294475 1 0 -0.291486 0 3.129637 0 0 -0.247016 0 3.385636 0 0 -0.256058 0 3.399241 0 0 -0.286885 -0.240872 0 3.376672 0
105
+ N N57 1 0.23158613 0.08021374 0.42705758 1 0 -0.291554 0 3.12932 0 0 -0.247066 0 3.385348 0 0 -0.25611 0 3.398968 0 0 -0.286846 -0.240923 0 3.376385 0
106
+ N N58 1 0.26839775 0.58020338 0.92705081 1 0 -0.291625 0 3.129586 0 0 -0.247234 0 3.385503 0 0 -0.25628 0 3.399114 0 0 -0.286891 -0.241091 0 3.376542 0
107
+ N N59 1 0.76838726 0.91978758 0.57295288 1 0 -0.291683 0 3.129108 0 0 -0.247273 0 3.385147 0 0 -0.256315 0 3.398752 0 0 -0.287 -0.24113 0 3.37619 0
108
+ O O60 1 0.83907972 0.16918062 0.12174092 1 0 -0.693453 0 1.954067 0 0 -0.624689 0 2.169567 0 0 -0.650654 0 2.156111 0 0 -0.338169 -0.606284 0 2.178214 0
109
+ O O61 1 0.33907139 0.33082873 0.37826398 1 0 -0.69333 0 1.954208 0 0 -0.624573 0 2.169697 0 0 -0.650539 0 2.156246 0 0 -0.338062 -0.606168 0 2.178342 0
110
+ O O62 1 0.16094263 0.83082984 0.87826547 1 0 -0.693195 0 1.954186 0 0 -0.62451 0 2.169652 0 0 -0.650467 0 2.15621 0 0 -0.338079 -0.606107 0 2.178297 0
111
+ O O63 1 0.66091641 0.66916729 0.62173142 1 0 -0.693264 0 1.954374 0 0 -0.624573 0 2.169854 0 0 -0.650533 0 2.156408 0 0 -0.338092 -0.606168 0 2.1785 0
112
+ O O64 1 0.61727052 0.12050765 0.99091007 1 0 -0.680932 0 1.990693 0 0 -0.617097 0 2.234946 0 0 -0.645333 0 2.226074 0 0 -0.355668 -0.597136 0 2.24005 0
113
+ O O65 1 0.11724280 0.37950269 0.50907836 1 0 -0.68099 0 1.990637 0 0 -0.617211 0 2.234961 0 0 -0.645451 0 2.22609 0 0 -0.355723 -0.597249 0 2.24007 0
114
+ O O66 1 0.38275903 0.87949688 0.00908850 1 0 -0.680907 0 1.990559 0 0 -0.617195 0 2.234938 0 0 -0.645425 0 2.226068 0 0 -0.355734 -0.597232 0 2.240039 0
115
+ O O67 1 0.88274356 0.62050182 0.49091940 1 0 -0.681049 0 1.990519 0 0 -0.617255 0 2.234781 0 0 -0.645496 0 2.225908 0 0 -0.355751 -0.597291 0 2.23989 0
116
+ O O68 1 0.91494153 0.24830984 0.71137742 1 0 -0.679516 0 1.991419 0 0 -0.627683 0 2.235922 0 0 -0.653879 0 2.22675 0 0 -0.365221 -0.608955 0 2.241603 0
117
+ O O69 1 0.41494571 0.25170766 0.78862716 1 0 -0.679639 0 1.991112 0 0 -0.627774 0 2.235592 0 0 -0.653968 0 2.226418 0 0 -0.365336 -0.60907 0 2.241342 0
118
+ O O70 1 0.08507795 0.75168878 0.28861334 1 0 -0.679617 0 1.991428 0 0 -0.627744 0 2.236018 0 0 -0.653953 0 2.226854 0 0 -0.365293 -0.609004 0 2.241665 0
119
+ O O71 1 0.58506081 0.74830062 0.21137174 1 0 -0.679751 0 1.990928 0 0 -0.627866 0 2.235371 0 0 -0.654062 0 2.2262 0 0 -0.365384 -0.609163 0 2.241122 0
120
+ O O72 1 0.97999829 0.13810540 0.85079751 1 0 -0.669702 0 1.925744 0 0 -0.61356 0 2.161157 0 0 -0.63957 0 2.150991 0 0 -0.358911 -0.595048 0 2.167514 0
121
+ O O73 1 0.47998038 0.36191658 0.64921073 1 0 -0.669613 0 1.92616 0 0 -0.613464 0 2.161606 0 0 -0.639475 0 2.151439 0 0 -0.358886 -0.594952 0 2.16797 0
122
+ O O74 1 0.02001974 0.86190091 0.14919879 1 0 -0.669725 0 1.925611 0 0 -0.613505 0 2.161059 0 0 -0.639519 0 2.150895 0 0 -0.358811 -0.594993 0 2.167412 0
123
+ O O75 1 0.52002758 0.63808034 0.35078393 1 0 -0.669577 0 1.926137 0 0 -0.613464 0 2.161602 0 0 -0.639472 0 2.151434 0 0 -0.358838 -0.594953 0 2.167969 0
124
+ O O76 1 0.08530979 0.60762457 0.73440551 1 0 -0.839531 0 1.872337 0 0 -0.779262 0 2.061937 0 0 -0.799761 0 2.030748 0 0 -0.578781 -0.764658 0 2.082158 0
125
+ O O77 1 0.58530894 0.89237686 0.76559904 1 0 -0.839516 0 1.872372 0 0 -0.779166 0 2.061949 0 0 -0.799691 0 2.030751 0 0 -0.578761 -0.76456 0 2.082124 0
126
+ O O78 1 0.91467081 0.39239198 0.26559088 1 0 -0.839375 0 1.872333 0 0 -0.779071 0 2.061935 0 0 -0.799589 0 2.030761 0 0 -0.57864 -0.764466 0 2.082157 0
127
+ O O79 1 0.41467886 0.10761045 0.23441020 1 0 -0.839391 0 1.872388 0 0 -0.779051 0 2.061941 0 0 -0.799583 0 2.03079 0 0 -0.578604 -0.764446 0 2.082143 0
128
+ O O80 1 0.71526006 0.34389642 0.44259914 1 0 -0.893901 0 1.833502 0 0 -0.840121 0 2.011148 0 0 -0.860444 0 1.980392 0 0 -0.64209 -0.825774 0 2.032439 0
129
+ O O81 1 0.21526329 0.15609755 0.05739950 1 0 -0.893828 0 1.833595 0 0 -0.840066 0 2.011296 0 0 -0.860389 0 1.980539 0 0 -0.642053 -0.825721 0 2.032584 0
130
+ O O82 1 0.28473781 0.65609949 0.55739381 1 0 -0.893864 0 1.833548 0 0 -0.84009 0 2.01115 0 0 -0.86041 0 1.980385 0 0 -0.642058 -0.825747 0 2.032432 0
131
+ O O83 1 0.78475186 0.84390360 0.94260689 1 0 -0.893769 0 1.833723 0 0 -0.839928 0 2.011396 0 0 -0.860273 0 1.980579 0 0 -0.64203 -0.825579 0 2.032698 0
qmof_database/relaxed_structures/qmof-21c3882.cif ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH22C18(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.50267097
5
+ _cell_length_b 8.27211336
6
+ _cell_length_c 9.76078328
7
+ _cell_angle_alpha 101.00151597
8
+ _cell_angle_beta 98.53470558
9
+ _cell_angle_gamma 120.24647162
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH22C18(NO2)4
12
+ _chemical_formula_sum 'Ni1 H22 C18 N4 O8'
13
+ _cell_volume 491.87563088
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Ni Ni0 1 0.49999903 0.49999737 0.50000031 1 0.676298 0.012043 2.054069 0.01 0.697746 0.02574 2.470736 0.025 0.830941 0.024638 2.361881 0.026 0.570713 0.611357 0.012658 2.545912 0.012
45
+ H H1 1 0.56038173 0.79366526 0.88356444 1 0.295388 5.6e-05 0.900428 0.0 0.281683 0.000116 0.957917 0.0 0.288738 0.000109 0.953005 0.0 0.316943 0.2767 6.2e-05 0.961507 0.0
46
+ H H2 1 0.43961883 0.20633392 0.11643813 1 0.295409 5.5e-05 0.900416 0.0 0.28165 0.000116 0.95796 0.0 0.288705 0.000109 0.953048 0.0 0.31695 0.276667 6.2e-05 0.961539 0.0
47
+ H H3 1 0.28903349 0.64246298 0.47834111 1 0.315224 4.6e-05 0.873516 0.0 0.307522 -2.8e-05 0.925922 0.0 0.313149 5.3e-05 0.92509 0.0 0.312964 0.303596 -3.6e-05 0.92655 0.0
48
+ H H4 1 0.71096880 0.35753922 0.52166415 1 0.315219 4.8e-05 0.873535 0.0 0.307478 -2.8e-05 0.925975 0.0 0.313103 5.3e-05 0.925144 0.0 0.312941 0.303554 -3.6e-05 0.926598 0.0
49
+ H H5 1 0.37087929 0.63683473 0.32783611 1 0.337152 1.6e-05 0.883917 0.0 0.323692 -7.7e-05 0.942397 0.0 0.332036 -3.5e-05 0.937559 0.0 0.307822 0.3177 -4e-05 0.945957 0.0
50
+ H H6 1 0.62913123 0.36317498 0.67217010 1 0.337122 2e-05 0.883934 0.0 0.323694 -7.7e-05 0.942372 0.0 0.332028 -3.4e-05 0.93755 0.0 0.307829 0.317715 -4e-05 0.945915 0.0
51
+ H H7 1 0.77518031 0.86981006 0.49698311 1 0.391859 -1e-06 0.920778 0.0 0.359255 1.9e-05 0.992804 0.0 0.368603 1e-05 0.978684 0.0 0.272329 0.352406 1.6e-05 1.003257 0.0
52
+ H H8 1 0.22479710 0.13017929 0.50301048 1 0.391866 -3e-06 0.92073 0.0 0.359277 1.9e-05 0.992753 0.0 0.368623 1e-05 0.978637 0.0 0.272355 0.352426 1.6e-05 1.003208 0.0
53
+ H H9 1 0.89241913 0.05219722 0.63241229 1 0.407898 -4e-06 0.890172 0.0 0.38683 -2.5e-05 0.938646 0.0 0.398377 -3.4e-05 0.921782 0.0 0.277938 0.378767 -6e-06 0.950425 0.0
54
+ H H10 1 0.10755447 0.94779489 0.36758337 1 0.407917 -4e-06 0.89013 0.0 0.386842 -2.5e-05 0.938619 0.0 0.39839 -3.4e-05 0.921754 0.0 0.277978 0.37878 -6e-06 0.950396 0.0
55
+ H H11 1 0.13856752 0.51122932 0.86251401 1 0.101689 -5.6e-05 0.914614 0.0 0.118021 -0.000113 0.971693 0.0 0.118957 -0.000115 0.971771 0.0 0.11535 0.117184 -4.8e-05 0.971752 0.0
56
+ H H12 1 0.86143268 0.48875894 0.13750327 1 0.10166 -5.2e-05 0.914565 0.0 0.11802 -0.000113 0.971672 0.0 0.118956 -0.000115 0.971747 0.0 0.115363 0.117181 -4.8e-05 0.971736 0.0
57
+ H H13 1 0.29119527 0.42761576 0.94056794 1 0.094423 9e-06 0.938185 0.0 0.109111 4.4e-05 0.999417 0.0 0.109923 5.4e-05 0.999093 0.0 0.11552 0.108615 9e-06 0.999557 0.0
58
+ H H14 1 0.70882675 0.57238310 0.05943986 1 0.094387 7e-06 0.93819 0.0 0.109072 4.4e-05 0.999478 0.0 0.109863 5.4e-05 0.999177 0.0 0.115497 0.108582 9e-06 0.99961 0.0
59
+ H H15 1 0.63332233 0.02942148 0.36289429 1 0.111065 -3e-05 0.951486 0.0 0.118678 5.3e-05 1.013499 0.0 0.122421 5.1e-05 1.00947 0.0 0.108319 0.115888 2.7e-05 1.016606 0.0
60
+ H H16 1 0.36667202 0.97058140 0.63709898 1 0.111065 -2.6e-05 0.951464 0.0 0.118656 5.3e-05 1.013514 0.0 0.122397 5.1e-05 1.009485 0.0 0.108306 0.115879 2.7e-05 1.016611 0.0
61
+ H H17 1 0.97740753 0.34542344 0.50089203 1 0.099585 6.4e-05 0.979191 0.0 0.1095 -3e-05 1.041989 0.0 0.1124 -3.3e-05 1.041491 0.0 0.104859 0.107364 -1.7e-05 1.042633 0.0
62
+ H H18 1 0.02258833 0.65458682 0.49910661 1 0.09953 6.1e-05 0.97933 0.0 0.109505 -3e-05 1.042074 0.0 0.112353 -3.3e-05 1.041645 0.0 0.104854 0.107393 -1.7e-05 1.042678 0.0
63
+ H H19 1 0.18230791 0.36504960 0.11340252 1 0.10618 7.3e-05 0.984056 0.0 0.111245 -7e-06 1.053484 0.0 0.115494 -4e-06 1.050953 0.0 0.102642 0.108133 -5e-06 1.055528 0.0
64
+ H H20 1 0.81769902 0.63495397 0.88659522 1 0.10618 7.5e-05 0.984069 0.0 0.111263 -7e-06 1.053456 0.0 0.115515 -4e-06 1.05092 0.0 0.102675 0.108154 -5e-06 1.055504 0.0
65
+ H H21 1 0.85023049 0.04340455 0.97647078 1 0.093035 -2.4e-05 0.948472 0.0 0.107574 3.6e-05 1.002786 0.0 0.109973 4.6e-05 1.001607 0.0 0.107487 0.105613 1.3e-05 1.004051 0.0
66
+ H H22 1 0.14978372 0.95660229 0.02353025 1 0.093012 -2.9e-05 0.948579 0.0 0.107583 3.6e-05 1.00285 0.0 0.10998 4.6e-05 1.001677 0.0 0.107499 0.105621 1.3e-05 1.004112 0.0
67
+ C C23 1 0.30379841 0.43884751 0.72614044 1 0.652969 -0.000445 3.850864 -0.001 0.606208 -0.000202 4.164043 -0.001 0.644709 -0.000217 4.157931 -0.001 0.214551 0.579601 -0.000131 4.16769 0.0
68
+ C C24 1 0.69619133 0.56114685 0.27385927 1 0.652824 -0.00044 3.850789 -0.001 0.606191 -0.000202 4.163868 -0.001 0.644684 -0.000216 4.157764 -0.001 0.214624 0.579583 -0.000132 4.167524 0.0
69
+ C C25 1 0.29358712 0.52270861 0.87529208 1 -0.086015 0.00014 3.675287 0.0 -0.14594 7.2e-05 3.932771 0.0 -0.145623 0.000141 3.938951 0.0 -0.056667 -0.145649 1.3e-05 3.928102 0.0
70
+ C C26 1 0.70641015 0.47727750 0.12470715 1 -0.085763 0.000135 3.675091 0.0 -0.145846 7.1e-05 3.932758 0.0 -0.145512 0.000141 3.938946 0.0 -0.056651 -0.145556 1.3e-05 3.928084 0.0
71
+ C C27 1 0.51794484 0.81017119 0.09123444 1 0.537303 -4.4e-05 3.861643 0.0 0.487263 -0.000299 4.15802 0.0 0.516504 -0.000142 4.158549 0.0 0.236603 0.46758 -0.000279 4.157062 0.0
72
+ C C28 1 0.48206113 0.18982814 0.90876563 1 0.53743 -4.5e-05 3.861583 0.0 0.487367 -0.000299 4.157936 0.0 0.516612 -0.000142 4.158456 0.0 0.236641 0.467679 -0.000279 4.156994 0.0
73
+ C C29 1 0.71645857 0.01127134 0.16101644 1 -0.071765 -0.004198 3.775483 -0.003 -0.058658 -0.007037 4.023794 -0.005 -0.068923 -0.008489 4.049267 -0.007 -0.022479 -0.051991 -0.002968 4.006456 -0.002
74
+ C C30 1 0.28355166 0.98873357 0.83897467 1 -0.071959 -0.004215 3.775921 -0.003 -0.058775 -0.007036 4.024155 -0.005 -0.069045 -0.008488 4.049629 -0.007 -0.022536 -0.052109 -0.002968 4.006824 -0.002
75
+ C C31 1 0.75336167 0.10305419 0.30794447 1 -0.028805 0.002055 3.709833 0.002 -0.053307 0.002305 3.960927 0.002 -0.049254 0.003992 3.978722 0.004 -0.075321 -0.055667 0.000572 3.948754 0.001
76
+ C C32 1 0.24664409 0.89695216 0.69205255 1 -0.028685 0.002066 3.709974 0.002 -0.053206 0.002305 3.961068 0.002 -0.049141 0.00399 3.978841 0.004 -0.075275 -0.055575 0.000572 3.948901 0.001
77
+ C C33 1 0.94386106 0.28241313 0.38452071 1 -0.173652 -0.003837 3.736545 -0.003 -0.198339 -0.006308 4.000367 -0.005 -0.20717 -0.008186 4.022543 -0.006 -0.095868 -0.192608 -0.002401 3.985951 -0.002
78
+ C C34 1 0.05614007 0.71759450 0.61547807 1 -0.173582 -0.003862 3.736529 -0.003 -0.198286 -0.006309 4.000351 -0.005 -0.207086 -0.008188 4.022556 -0.006 -0.095784 -0.192561 -0.002402 3.985931 -0.002
79
+ C C35 1 0.10044546 0.37612342 0.31522365 1 0.274376 0.002189 3.749681 0.002 0.269495 0.003798 4.007977 0.004 0.279881 0.006557 4.031711 0.007 0.090326 0.262264 0.00086 3.992435 0.001
80
+ C C36 1 0.89956204 0.62388594 0.68477605 1 0.274471 0.002213 3.749643 0.002 0.269483 0.003798 4.0081 0.004 0.27987 0.006558 4.031822 0.007 0.090322 0.262252 0.00086 3.992568 0.001
81
+ C C37 1 0.06204706 0.28881172 0.16714925 1 -0.150168 -0.003824 3.707461 -0.003 -0.172951 -0.006281 3.967357 -0.005 -0.180163 -0.00814 3.98733 -0.006 -0.092341 -0.168248 -0.002332 3.954166 -0.002
82
+ C C38 1 0.93795774 0.71119039 0.83285010 1 -0.150158 -0.003858 3.707251 -0.003 -0.172918 -0.00628 3.967174 -0.005 -0.180129 -0.00814 3.987147 -0.006 -0.092363 -0.168221 -0.002332 3.95399 -0.002
83
+ C C39 1 0.87216964 0.10777932 0.09105250 1 -0.061185 0.002073 3.735482 0.002 -0.085244 0.002338 3.988484 0.002 -0.082578 0.003986 4.008857 0.004 -0.082307 -0.086741 0.000593 3.974696 0.001
84
+ C C40 1 0.12783976 0.89222866 0.90894616 1 -0.061163 0.002109 3.735503 0.002 -0.085275 0.002338 3.988492 0.002 -0.08261 0.003987 4.008867 0.004 -0.082308 -0.086769 0.000593 3.974702 0.001
85
+ N N41 1 0.47423442 0.72290158 0.94788354 1 -0.419908 -0.000401 3.3764 0.0 -0.36478 -0.000793 3.628988 -0.001 -0.385951 -0.000802 3.639122 -0.001 -0.42559 -0.350537 -0.000365 3.621832 0.0
86
+ N N42 1 0.52576268 0.27709158 0.05211367 1 -0.420011 -0.000398 3.376394 0.0 -0.364747 -0.000793 3.628987 -0.001 -0.385914 -0.000801 3.639112 -0.001 -0.425549 -0.3505 -0.000365 3.621827 0.0
87
+ N N43 1 0.30249667 0.55573821 0.39585026 1 -0.579251 -0.004851 3.1794 -0.004 -0.558793 -0.008873 3.43295 -0.006 -0.601522 -0.010721 3.434268 -0.008 -0.591532 -0.530312 -0.003417 3.432852 -0.002
88
+ N N44 1 0.69751242 0.44427140 0.60415477 1 -0.579318 -0.004867 3.179486 -0.004 -0.55878 -0.008872 3.433034 -0.006 -0.601511 -0.010723 3.43439 -0.008 -0.591565 -0.530298 -0.003417 3.432892 -0.002
89
+ O O45 1 0.44181751 0.56814561 0.67684027 1 -0.567124 0.005446 2.139339 0.006 -0.531848 0.009291 2.429198 0.009 -0.584111 0.010719 2.418768 0.01 -0.30462 -0.495741 0.003888 2.435882 0.004
90
+ O O46 1 0.55817011 0.43184009 0.32315894 1 -0.567076 0.005451 2.139156 0.006 -0.531873 0.009293 2.429003 0.009 -0.584132 0.01072 2.418572 0.01 -0.304674 -0.495766 0.003888 2.435688 0.004
91
+ O O47 1 0.18172446 0.25775380 0.66323014 1 -0.61734 -0.000175 2.027726 0.0 -0.559668 -0.000355 2.250523 0.0 -0.588381 -0.000391 2.242861 0.0 -0.293284 -0.540044 -0.000138 2.255809 0.0
92
+ O O48 1 0.81825399 0.74223986 0.33676318 1 -0.617295 -0.000181 2.027948 0.0 -0.559627 -0.000356 2.250676 0.0 -0.588338 -0.000393 2.243013 0.0 -0.293305 -0.540007 -0.000139 2.255966 0.0
93
+ O O49 1 0.39711508 0.71986089 0.16272938 1 -0.571645 -0.000377 1.943224 0.0 -0.524544 -0.000749 2.164701 -0.001 -0.546006 -0.000877 2.158537 -0.001 -0.306165 -0.509652 -0.000391 2.168477 0.0
94
+ O O50 1 0.60289987 0.28015455 0.83727201 1 -0.571733 -0.000381 1.943062 0.0 -0.524647 -0.000749 2.164533 -0.001 -0.546108 -0.000878 2.158361 -0.001 -0.306251 -0.50976 -0.000391 2.168325 0.0
95
+ O O51 1 0.74769136 0.93658508 0.57826746 1 -0.829472 8.8e-05 1.744011 0.0 -0.79091 0.000234 1.885168 0.0 -0.80697 0.000149 1.852414 0.0 -0.622846 -0.779941 0.000194 1.909087 0.0
96
+ O O52 1 0.25228402 0.06340554 0.42172406 1 -0.829467 9.1e-05 1.743863 0.0 -0.790947 0.000235 1.885102 0.0 -0.807006 0.00015 1.852348 0.0 -0.622917 -0.77998 0.000194 1.90903 0.0
qmof_database/relaxed_structures/qmof-2264c2b.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MgH(CO)5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.88778117
5
+ _cell_length_b 15.19458980
6
+ _cell_length_c 15.19121497
7
+ _cell_angle_alpha 117.75410165
8
+ _cell_angle_beta 98.69403279
9
+ _cell_angle_gamma 98.69118678
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MgH(CO)5
12
+ _chemical_formula_sum 'Mg6 H6 C30 O30'
13
+ _cell_volume 1345.47121554
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Mg Mg0 1 0.47394302 0.26652687 0.58951776 1 0 1.507499 0 1.145524 0 0 1.393927 0 1.403477 0 0 1.418908 0 1.365351 0 0 0.844912 1.376176 0 1.430213 0
49
+ Mg Mg1 1 0.20739562 0.32297384 0.73343608 1 0 1.507311 0 1.146106 0 0 1.394779 0 1.402579 0 0 1.419615 0 1.364705 0 0 0.845271 1.377376 0 1.428633 0
50
+ Mg Mg2 1 0.88438127 0.41040955 0.67696387 1 0 1.506949 0 1.146122 0 0 1.394202 0 1.402208 0 0 1.419313 0 1.363883 0 0 0.845144 1.376431 0 1.428935 0
51
+ Mg Mg3 1 0.52605801 0.73347314 0.41048263 1 0 1.5075 0 1.145535 0 0 1.393946 0 1.40346 0 0 1.418923 0 1.365343 0 0 0.844901 1.376194 0 1.43018 0
52
+ Mg Mg4 1 0.79260471 0.67702771 0.26656432 1 0 1.50728 0 1.146164 0 0 1.394751 0 1.402606 0 0 1.419588 0 1.36473 0 0 0.845231 1.377328 0 1.428703 0
53
+ Mg Mg5 1 0.11561977 0.58959045 0.32303587 1 0 1.506958 0 1.146124 0 0 1.394181 0 1.402255 0 0 1.419284 0 1.363938 0 0 0.845141 1.376411 0 1.429 0
54
+ H H6 1 0.81249756 0.44411229 0.46612436 1 0 0.129241 0 0.942796 0 0 0.136646 0 1.006256 0 0 0.141205 0 1.002626 0 0 0.106861 0.133374 0 1.008942 0
55
+ H H7 1 0.36836151 0.02195540 0.55596563 1 0 0.128725 0 0.942068 0 0 0.136564 0 1.005188 0 0 0.141226 0 1.00147 0 0 0.106695 0.133216 0 1.007946 0
56
+ H H8 1 0.34636030 0.53393074 0.97797758 1 0 0.128689 0 0.941966 0 0 0.13624 0 1.005405 0 0 0.140891 0 1.001687 0 0 0.106668 0.132897 0 1.008166 0
57
+ H H9 1 0.18750347 0.55588772 0.53387604 1 0 0.129232 0 0.942804 0 0 0.136636 0 1.006265 0 0 0.141196 0 1.002634 0 0 0.106856 0.133362 0 1.008951 0
58
+ H H10 1 0.63164175 0.97804614 0.44403695 1 0 0.128763 0 0.942111 0 0 0.136581 0 1.005249 0 0 0.141244 0 1.00153 0 0 0.10672 0.133233 0 1.008009 0
59
+ H H11 1 0.65364073 0.46606927 0.02202215 1 0 0.128693 0 0.941934 0 0 0.13624 0 1.005403 0 0 0.140889 0 1.001685 0 0 0.106659 0.132894 0 1.00816 0
60
+ C C12 1 0.25625907 0.43628698 0.61004152 1 0 0.750811 0 3.798462 0 0 0.697692 0 4.091361 0 0 0.734111 0 4.076578 0 0 0.237219 0.672971 0 4.100866 0
61
+ C C13 1 0.82002303 0.17374254 0.56361599 1 0 0.750724 0 3.796777 0 0 0.698259 0 4.089232 0 0 0.734748 0 4.074307 0 0 0.237268 0.673499 0 4.098812 0
62
+ C C14 1 0.64621180 0.38988169 0.82624169 1 0 0.752022 0 3.797755 0 0 0.698035 0 4.091654 0 0 0.734563 0 4.076756 0 0 0.237309 0.673251 0 4.101231 0
63
+ C C15 1 0.74374235 0.56371380 0.38995925 1 0 0.750942 0 3.798348 0 0 0.697801 0 4.09128 0 0 0.734219 0 4.076497 0 0 0.237213 0.673089 0 4.100771 0
64
+ C C16 1 0.17997877 0.82625901 0.43638583 1 0 0.750666 0 3.796824 0 0 0.69822 0 4.089253 0 0 0.734712 0 4.074331 0 0 0.237231 0.673466 0 4.098822 0
65
+ C C17 1 0.35378815 0.61011908 0.17375832 1 0 0.751982 0 3.797723 0 0 0.69797 0 4.09169 0 0 0.7345 0 4.076794 0 0 0.23726 0.673172 0 4.101288 0
66
+ C C18 1 0.38480376 0.46600065 0.55305741 1 0 -0.187181 0 3.737324 0 0 -0.174137 0 3.988718 0 0 -0.18375 0 4.010725 0 0 -0.038347 -0.167602 0 3.973728 0
67
+ C C19 1 0.91887018 0.08704792 0.53392222 1 0 -0.187695 0 3.736455 0 0 -0.175781 0 3.989028 0 0 -0.185463 0 4.011091 0 0 -0.038601 -0.16921 0 3.974002 0
68
+ C C20 1 0.83178600 0.44687666 0.91294045 1 0 -0.189252 0 3.739812 0 0 -0.174544 0 3.99096 0 0 -0.184305 0 4.013104 0 0 -0.038273 -0.167912 0 3.975857 0
69
+ C C21 1 0.61519765 0.53400013 0.44694403 1 0 -0.187263 0 3.737331 0 0 -0.174223 0 3.988749 0 0 -0.183834 0 4.010754 0 0 -0.03837 -0.167684 0 3.973747 0
70
+ C C22 1 0.08113162 0.91295362 0.46607960 1 0 -0.187705 0 3.736483 0 0 -0.17582 0 3.989077 0 0 -0.185504 0 4.011141 0 0 -0.038591 -0.169249 0 3.974042 0
71
+ C C23 1 0.16821248 0.55312411 0.08705947 1 0 -0.188757 0 3.740305 0 0 -0.174534 0 3.99096 0 0 -0.184296 0 4.013107 0 0 -0.038299 -0.167908 0 3.975875 0
72
+ C C24 1 0.56545574 0.43238868 0.53365366 1 0 0.346455 0 3.885173 0 0 0.324419 0 4.160768 0 0 0.335905 0 4.178052 0 0 0.07088 0.316391 0 4.148907 0
73
+ C C25 1 0.13310516 0.10125036 0.56759431 1 0 0.347927 0 3.88431 0 0 0.326666 0 4.159284 0 0 0.338168 0 4.176573 0 0 0.071845 0.318641 0 4.147416 0
74
+ C C26 1 0.03180103 0.46632151 0.89872776 1 0 0.349818 0 3.882064 0 0 0.325528 0 4.160665 0 0 0.33706 0 4.177947 0 0 0.071454 0.317465 0 4.14884 0
75
+ C C27 1 0.43454421 0.56761210 0.46634702 1 0 0.346429 0 3.885154 0 0 0.324396 0 4.160745 0 0 0.33588 0 4.178031 0 0 0.070865 0.316372 0 4.148876 0
76
+ C C28 1 0.86689811 0.89875118 0.43240827 1 0 0.347871 0 3.884358 0 0 0.326629 0 4.159318 0 0 0.338131 0 4.17661 0 0 0.07183 0.318607 0 4.147444 0
77
+ C C29 1 0.96819930 0.53368003 0.10127264 1 0 0.348187 0 3.884453 0 0 0.325515 0 4.16072 0 0 0.337045 0 4.178007 0 0 0.071461 0.317455 0 4.148892 0
78
+ C C30 1 0.67459221 0.46860348 0.48117088 1 0 -0.191966 0 3.727663 0 0 -0.226618 0 3.993815 0 0 -0.229609 0 4.012575 0 0 -0.110868 -0.224428 0 3.981106 0
79
+ C C31 1 0.20596816 0.01255284 0.53145068 1 0 -0.191214 0 3.727091 0 0 -0.226156 0 3.99345 0 0 -0.229249 0 4.012256 0 0 -0.110569 -0.223879 0 3.980689 0
80
+ C C32 1 0.19339529 0.51887628 0.98742697 1 0 -0.191867 0 3.727337 0 0 -0.226259 0 3.993701 0 0 -0.229284 0 4.012478 0 0 -0.110903 -0.224053 0 3.981021 0
81
+ C C33 1 0.32540773 0.53139730 0.51882979 1 0 -0.191977 0 3.727652 0 0 -0.226634 0 3.99381 0 0 -0.229625 0 4.01257 0 0 -0.110871 -0.224445 0 3.981102 0
82
+ C C34 1 0.79403364 0.98744871 0.46855114 1 0 -0.191216 0 3.727147 0 0 -0.226156 0 3.993495 0 0 -0.229249 0 4.012299 0 0 -0.110539 -0.22388 0 3.980741 0
83
+ C C35 1 0.80660466 0.48112450 0.01257305 1 0 -0.191378 0 3.727917 0 0 -0.226271 0 3.993707 0 0 -0.229294 0 4.012483 0 0 -0.110915 -0.224062 0 3.981014 0
84
+ C C36 1 0.21361548 0.09428720 0.35952204 1 0 0.84915 0 3.742781 0 0 0.781783 0 4.056554 0 0 0.82573 0 4.041905 0 0 0.400559 0.75179 0 4.066355 0
85
+ C C37 1 0.11918564 0.26531229 0.90567742 1 0 0.851232 0 3.741059 0 0 0.783961 0 4.05474 0 0 0.827872 0 4.040037 0 0 0.402224 0.754 0 4.064601 0
86
+ C C38 1 0.85403099 0.64024467 0.73470613 1 0 0.851858 0 3.740537 0 0 0.784252 0 4.054467 0 0 0.82821 0 4.039741 0 0 0.401852 0.754265 0 4.064327 0
87
+ C C39 1 0.78637961 0.90570973 0.64047783 1 0 0.849284 0 3.742786 0 0 0.781937 0 4.056536 0 0 0.825885 0 4.041885 0 0 0.400651 0.751942 0 4.066338 0
88
+ C C40 1 0.88081277 0.73468541 0.09431843 1 0 0.85141 0 3.740932 0 0 0.784099 0 4.054611 0 0 0.82801 0 4.039907 0 0 0.40221 0.754135 0 4.064477 0
89
+ C C41 1 0.14597087 0.35975995 0.26529515 1 0 0.851902 0 3.740489 0 0 0.784267 0 4.054432 0 0 0.828222 0 4.039703 0 0 0.401749 0.75428 0 4.064293 0
90
+ O O42 1 0.30874187 0.37621130 0.64206159 1 0 -0.817671 0 2.162455 0 0 -0.747485 0 2.402986 0 0 -0.76909 0 2.385547 0 0 -0.385934 -0.732659 0 2.414682 0
91
+ O O43 1 0.93255905 0.26582442 0.62367622 1 0 -0.81723 0 2.1621 0 0 -0.74746 0 2.402763 0 0 -0.769279 0 2.385545 0 0 -0.385615 -0.732468 0 2.414283 0
92
+ O O44 1 0.66663160 0.35787507 0.73413240 1 0 -0.817495 0 2.162415 0 0 -0.747266 0 2.403803 0 0 -0.768949 0 2.386351 0 0 -0.385552 -0.732295 0 2.415387 0
93
+ O O45 1 0.69125955 0.62378948 0.35793853 1 0 -0.817731 0 2.162461 0 0 -0.747536 0 2.402993 0 0 -0.769143 0 2.385556 0 0 -0.385925 -0.73271 0 2.414685 0
94
+ O O46 1 0.06744236 0.73417636 0.37632455 1 0 -0.817169 0 2.16205 0 0 -0.747428 0 2.402744 0 0 -0.769238 0 2.385508 0 0 -0.385594 -0.732444 0 2.414274 0
95
+ O O47 1 0.33336688 0.64212570 0.26586752 1 0 -0.817469 0 2.162434 0 0 -0.747255 0 2.403872 0 0 -0.768935 0 2.38641 0 0 -0.385512 -0.732268 0 2.415438 0
96
+ O O48 1 0.09930923 0.46972909 0.62636118 1 0 -0.710838 0 1.948481 0 0 -0.658663 0 2.183917 0 0 -0.680719 0 2.169331 0 0 -0.353684 -0.643471 0 2.193603 0
97
+ O O49 1 0.62963970 0.15662843 0.53016508 1 0 -0.710961 0 1.94857 0 0 -0.658607 0 2.183516 0 0 -0.680691 0 2.168969 0 0 -0.353654 -0.643391 0 2.193173 0
98
+ O O50 1 0.47293336 0.37353208 0.84335108 1 0 -0.711523 0 1.947739 0 0 -0.659109 0 2.183326 0 0 -0.681143 0 2.16874 0 0 -0.354095 -0.643993 0 2.193007 0
99
+ O O51 1 0.90069257 0.53027245 0.37363998 1 0 -0.710859 0 1.948409 0 0 -0.658669 0 2.183854 0 0 -0.680724 0 2.16927 0 0 -0.353647 -0.643486 0 2.193544 0
100
+ O O52 1 0.37036133 0.84337157 0.46983466 1 0 -0.710934 0 1.94863 0 0 -0.658579 0 2.183552 0 0 -0.680663 0 2.169003 0 0 -0.353648 -0.643367 0 2.193204 0
101
+ O O53 1 0.52706551 0.62646946 0.15664922 1 0 -0.711495 0 1.947705 0 0 -0.659084 0 2.18331 0 0 -0.681118 0 2.168725 0 0 -0.35408 -0.643959 0 2.192993 0
102
+ O O54 1 0.63605021 0.36998917 0.56292781 1 0 -0.865392 0 2.118846 0 0 -0.797111 0 2.366306 0 0 -0.818702 0 2.355969 0 0 -0.458979 -0.78147 0 2.372856 0
103
+ O O55 1 0.26614014 0.19291119 0.62997026 1 0 -0.86677 0 2.118758 0 0 -0.798685 0 2.365786 0 0 -0.820256 0 2.355492 0 0 -0.459602 -0.783107 0 2.37232 0
104
+ O O56 1 0.07312161 0.43698558 0.80702916 1 0 -0.866984 0 2.11619 0 0 -0.798489 0 2.364959 0 0 -0.819927 0 2.354442 0 0 -0.459859 -0.783019 0 2.371646 0
105
+ O O57 1 0.36394935 0.63001084 0.43707182 1 0 -0.865381 0 2.118845 0 0 -0.797091 0 2.366296 0 0 -0.818683 0 2.355963 0 0 -0.458976 -0.781448 0 2.372838 0
106
+ O O58 1 0.73386128 0.80708959 0.37003052 1 0 -0.866739 0 2.118765 0 0 -0.798649 0 2.365762 0 0 -0.820221 0 2.355469 0 0 -0.459599 -0.78307 0 2.372296 0
107
+ O O59 1 0.92687911 0.56301674 0.19297163 1 0 -0.866428 0 2.116915 0 0 -0.798477 0 2.365019 0 0 -0.819911 0 2.354499 0 0 -0.459849 -0.783005 0 2.371708 0
108
+ O O60 1 0.16158163 0.00875648 0.29255359 1 0 -0.376712 0 1.947973 0 0 -0.342973 0 2.126619 0 0 -0.364496 0 2.118636 0 0 -0.156333 -0.328461 0 2.13196 0
109
+ O O61 1 0.15282034 0.28393479 0.99124627 1 0 -0.377565 0 1.946917 0 0 -0.343952 0 2.125606 0 0 -0.365472 0 2.117616 0 0 -0.15692 -0.329447 0 2.130951 0
110
+ O O62 1 0.86915917 0.70722360 0.71616338 1 0 -0.377668 0 1.946438 0 0 -0.343937 0 2.125213 0 0 -0.365441 0 2.11718 0 0 -0.156635 -0.329455 0 2.130587 0
111
+ O O63 1 0.83841038 0.99123430 0.70744188 1 0 -0.376679 0 1.948338 0 0 -0.342939 0 2.126967 0 0 -0.36446 0 2.118983 0 0 -0.156284 -0.328441 0 2.13231 0
112
+ O O64 1 0.84717506 0.71605984 0.00874465 1 0 -0.377644 0 1.94651 0 0 -0.344033 0 2.125216 0 0 -0.365554 0 2.117226 0 0 -0.156912 -0.329521 0 2.130562 0
113
+ O O65 1 0.13084147 0.29277564 0.28384189 1 0 -0.377863 0 1.946178 0 0 -0.344137 0 2.124961 0 0 -0.365647 0 2.116931 0 0 -0.156741 -0.329647 0 2.130334 0
114
+ O O66 1 0.26457307 0.18167584 0.42444322 1 0 -0.433006 0 2.048428 0 0 -0.38755 0 2.256171 0 0 -0.409556 0 2.244558 0 0 -0.156514 -0.372741 0 2.264025 0
115
+ O O67 1 0.08260484 0.24278384 0.81825249 1 0 -0.434352 0 2.048226 0 0 -0.388895 0 2.255862 0 0 -0.410819 0 2.244196 0 0 -0.157623 -0.374205 0 2.263742 0
116
+ O O68 1 0.83985326 0.57530377 0.75716424 1 0 -0.43498 0 2.048531 0 0 -0.389208 0 2.256118 0 0 -0.411256 0 2.244498 0 0 -0.157584 -0.374408 0 2.263985 0
117
+ O O69 1 0.73542041 0.81831495 0.57555105 1 0 -0.433162 0 2.048118 0 0 -0.387743 0 2.255881 0 0 -0.409751 0 2.244264 0 0 -0.15665 -0.372935 0 2.263731 0
118
+ O O70 1 0.91739434 0.75721540 0.18173952 1 0 -0.43448 0 2.048495 0 0 -0.388952 0 2.256095 0 0 -0.410877 0 2.244426 0 0 -0.157608 -0.374254 0 2.263981 0
119
+ O O71 1 0.16014585 0.42469239 0.24283686 1 0 -0.434858 0 2.04874 0 0 -0.389025 0 2.256302 0 0 -0.411066 0 2.244676 0 0 -0.157385 -0.374228 0 2.264173 0
qmof_database/relaxed_structures/qmof-255b822.cif ADDED
@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH50C42S2(N2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.34047961
5
+ _cell_length_b 10.45349604
6
+ _cell_length_c 13.84749995
7
+ _cell_angle_alpha 82.50677886
8
+ _cell_angle_beta 75.69228246
9
+ _cell_angle_gamma 89.81191555
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH50C42S2(N2O)4
12
+ _chemical_formula_sum 'Cu1 H50 C42 S2 N8 O4'
13
+ _cell_volume 1020.35524509
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
+ Cu Cu0 1 0.49998526 0.99999598 0.50000623 1 1.101351 0.579756 0.819317 0.819882 0.73908 2.373411 0.578
35
+ H H1 1 0.28540577 0.53774192 0.64328917 1 0.462083 0.000315 0.285978 0.240251 0.000174 1.036489 0.0
36
+ H H2 1 0.71458650 0.46225788 0.35671072 1 0.462096 0.000315 0.285949 0.240174 0.000174 1.036532 0.0
37
+ H H3 1 0.56188624 0.24918329 0.56485995 1 0.175544 0.003317 0.121281 0.110717 0.001578 1.063067 0.002
38
+ H H4 1 0.43809620 0.75081653 0.43513833 1 0.175393 0.003318 0.121289 0.110741 0.001579 1.06307 0.002
39
+ H H5 1 0.10964355 0.06867117 0.50325490 1 0.127514 0.002826 0.117593 0.094392 0.001345 1.028405 0.002
40
+ H H6 1 0.89034303 0.93132762 0.49675015 1 0.12757 0.002827 0.117638 0.094496 0.001346 1.02835 0.002
41
+ H H7 1 0.90256791 0.25775716 0.54449255 1 0.148893 0.001759 0.112051 0.132157 0.000932 1.018416 0.001
42
+ H H8 1 0.09742579 0.74224357 0.45551068 1 0.149016 0.001759 0.112063 0.132169 0.000932 1.018408 0.001
43
+ H H9 1 0.03663616 0.44845218 0.59526780 1 0.121576 0.000212 0.109879 0.118394 0.000114 1.01438 0.0
44
+ H H10 1 0.96335062 0.55155143 0.40473678 1 0.121549 0.000212 0.109879 0.118373 0.000115 1.014466 0.0
45
+ H H11 1 0.46560226 0.66155649 0.69649416 1 0.065784 -2.4e-05 0.089812 0.103774 -7e-05 1.030482 0.0
46
+ H H12 1 0.53438443 0.33844427 0.30350637 1 0.065877 -2.4e-05 0.089793 0.103762 -7e-05 1.030573 0.0
47
+ H H13 1 0.71100596 0.64967716 0.64247685 1 0.063004 3.2e-05 0.090984 0.105211 3e-06 1.039706 0.0
48
+ H H14 1 0.28898786 0.35032556 0.35751968 1 0.062989 3.3e-05 0.090957 0.105206 3e-06 1.039686 0.0
49
+ H H15 1 0.72762454 0.47743926 0.78524742 1 0.031062 4.1e-05 0.087228 0.085103 3e-05 1.003826 0.0
50
+ H H16 1 0.27237482 0.52256155 0.21474713 1 0.030997 4.1e-05 0.087227 0.085066 3e-05 1.003816 0.0
51
+ H H17 1 0.67400322 0.63129529 0.82093764 1 0.013977 -3.9e-05 0.078849 0.067735 -4.5e-05 1.042948 0.0
52
+ H H18 1 0.32599625 0.36870839 0.17905951 1 0.014007 -3.9e-05 0.078864 0.067776 -4.5e-05 1.042871 0.0
53
+ H H19 1 0.38451243 0.41079733 0.84144155 1 0.013367 -0.0 0.083193 0.079178 -1e-06 1.003145 0.0
54
+ H H20 1 0.61548682 0.58920149 0.15855897 1 0.013379 -0.0 0.083195 0.079141 -1e-06 1.003213 0.0
55
+ H H21 1 0.32938665 0.56482307 0.87579148 1 0.002676 -1e-05 0.081256 0.072014 -1.3e-05 1.017083 0.0
56
+ H H22 1 0.67061537 0.43517480 0.12420878 1 0.002634 -1e-05 0.081239 0.071968 -1.3e-05 1.0171 0.0
57
+ H H23 1 0.33587719 0.40050343 0.02151021 1 -0.017395 -1e-06 0.081452 0.069412 -1e-06 1.020503 0.0
58
+ H H24 1 0.66413186 0.59949443 0.97848986 1 -0.017446 -1e-06 0.081455 0.069453 -1e-06 1.020574 0.0
59
+ H H25 1 0.57349935 0.36991988 0.96909750 1 0.017007 -0.0 0.081456 0.073648 1e-06 1.010668 0.0
60
+ H H26 1 0.42651128 0.63008188 0.03089838 1 0.016855 -0.0 0.081466 0.073653 1e-06 1.010633 0.0
61
+ H H27 1 0.71137740 0.87044315 0.70112653 1 0.088631 -2.3e-05 0.109461 0.030407 -6.1e-05 1.029184 0.0
62
+ H H28 1 0.28860191 0.12954896 0.29887215 1 0.08885 -2.3e-05 0.109476 0.030396 -6.1e-05 1.029187 0.0
63
+ H H29 1 0.42739226 0.88998439 0.91761884 1 0.061251 -8e-06 0.096026 0.10745 -8e-06 1.019605 0.0
64
+ H H30 1 0.57261674 0.11001249 0.08238277 1 0.061156 -8e-06 0.096033 0.107446 -8e-06 1.019624 0.0
65
+ H H31 1 0.64875144 0.93519201 0.93824728 1 0.062431 1.2e-05 0.098684 0.109623 8e-06 1.017951 0.0
66
+ H H32 1 0.35126768 0.06481071 0.06174742 1 0.062276 1.2e-05 0.098703 0.10965 8e-06 1.018031 0.0
67
+ H H33 1 0.63862210 0.81558148 0.85937795 1 0.073599 -9e-06 0.104011 0.112327 -7e-06 1.035738 0.0
68
+ H H34 1 0.36138571 0.18442025 0.14062119 1 0.073627 -9e-06 0.104004 0.11231 -7e-06 1.035773 0.0
69
+ H H35 1 0.60368596 0.19959672 0.74090167 1 0.11902 -1e-06 0.110223 0.135311 1.2e-05 1.019626 0.0
70
+ H H36 1 0.39632446 0.80039930 0.25908900 1 0.119079 -0.0 0.110235 0.135266 1.2e-05 1.019634 0.0
71
+ H H37 1 0.62705097 0.16677551 0.86726656 1 0.049901 -1e-05 0.099635 0.111613 -7e-06 1.010449 0.0
72
+ H H38 1 0.37296514 0.83322240 0.13272753 1 0.050169 -1e-05 0.099591 0.11156 -7e-06 1.010558 0.0
73
+ H H39 1 0.40454193 0.14029958 0.84077098 1 0.042483 4e-06 0.096159 0.108593 -0.0 1.021301 0.0
74
+ H H40 1 0.59547017 0.85970318 0.15922173 1 0.04252 4e-06 0.096188 0.108589 -0.0 1.02121 0.0
75
+ H H41 1 0.08386560 0.70266780 0.90767342 1 0.091905 2.4e-05 0.087953 0.083299 2.6e-05 1.078345 0.0
76
+ H H42 1 0.91615504 0.29733872 0.09232794 1 0.091775 2.4e-05 0.087938 0.083297 2.6e-05 1.078351 0.0
77
+ H H43 1 0.05441725 0.54319088 0.06157235 1 0.069799 -1.2e-05 0.10118 0.099956 -1.5e-05 1.012432 0.0
78
+ H H44 1 0.94559649 0.45681854 0.93842965 1 0.069678 -1.2e-05 0.101137 0.09989 -1.5e-05 1.012371 0.0
79
+ H H45 1 0.97666751 0.61559200 0.23036978 1 0.064018 -2.5e-05 0.093926 0.08869 -4.3e-05 1.055107 0.0
80
+ H H46 1 0.02333733 0.38440678 0.76963580 1 0.06406 -2.5e-05 0.093926 0.088741 -4.3e-05 1.05503 0.0
81
+ H H47 1 0.92905636 0.84655224 0.24886803 1 0.056015 -3.2e-05 0.101716 0.109277 -5.6e-05 1.011359 0.0
82
+ H H48 1 0.07094990 0.15344656 0.75113520 1 0.056106 -3.2e-05 0.101701 0.109293 -5.6e-05 1.011353 0.0
83
+ H H49 1 0.07942711 0.92714935 0.82969499 1 0.053561 -2e-05 0.100431 0.111279 -2.3e-05 1.018934 0.0
84
+ H H50 1 0.92059051 0.07285234 0.17030794 1 0.05357 -2e-05 0.100395 0.111138 -2.3e-05 1.01903 0.0
85
+ C C51 1 0.21152450 0.80838193 0.64806237 1 0.536739 0.002852 0.148522 0.279911 0.001406 4.318382 0.008
86
+ C C52 1 0.78847123 0.19160136 0.35195016 1 0.536146 0.002851 0.148516 0.280031 0.00141 4.317982 0.008
87
+ C C53 1 0.31025454 0.36379121 0.58641146 1 0.350401 0.007087 0.10432 0.208661 0.00466 4.0061 0.006
88
+ C C54 1 0.68973907 0.63620668 0.41358627 1 0.350107 0.007088 0.104344 0.208734 0.004661 4.005957 0.006
89
+ C C55 1 0.41657642 0.25567615 0.56066420 1 0.491849 -0.001119 0.037103 -0.024066 -0.001381 3.884369 -0.001
90
+ C C56 1 0.58341008 0.74431980 0.43933463 1 0.491981 -0.001119 0.037105 -0.024191 -0.001382 3.88431 -0.001
91
+ C C57 1 0.16048971 0.15451161 0.52640311 1 0.423122 -0.000821 0.038579 0.061387 -0.001311 3.948464 0.0
92
+ C C58 1 0.83949262 0.84548623 0.47359970 1 0.423591 -0.000822 0.038443 0.061026 -0.00131 3.948774 0.0
93
+ C C59 1 0.04832357 0.25976298 0.54843274 1 0.022453 0.00748 -0.079663 -0.103954 0.005046 3.980345 0.006
94
+ C C60 1 0.95166448 0.74023770 0.45157556 1 0.021885 0.007482 -0.079582 -0.103761 0.005046 3.980142 0.006
95
+ C C61 1 0.12342853 0.36557664 0.57789862 1 -0.037424 -0.00438 -0.069742 -0.129237 -0.004885 3.914525 -0.003
96
+ C C62 1 0.87656403 0.63442993 0.42209916 1 -0.037044 -0.004379 -0.069777 -0.129319 -0.004884 3.914526 -0.003
97
+ C C63 1 0.55533236 0.48177854 0.63881723 1 1.378997 0.000141 0.24245 0.536217 0.000105 4.057573 0.0
98
+ C C64 1 0.44465999 0.51822319 0.36118247 1 1.378787 0.000141 0.242501 0.536371 0.000105 4.057447 0.0
99
+ C C65 1 0.58448016 0.59646318 0.68990801 1 -0.067053 3.5e-05 -0.17205 -0.306958 0.0 3.936449 0.0
100
+ C C66 1 0.41551502 0.40353857 0.31008916 1 -0.067057 3.5e-05 -0.171979 -0.306992 0.0 3.936499 0.0
101
+ C C67 1 0.61723581 0.54963663 0.79380305 1 -0.006294 1e-05 -0.168502 -0.121012 9e-06 3.925188 0.0
102
+ C C68 1 0.38276217 0.45036511 0.20619519 1 -0.006306 1e-05 -0.168522 -0.120979 9e-06 3.925 0.0
103
+ C C69 1 0.43971284 0.49231283 0.86991336 1 0.002809 -4e-06 -0.172348 -0.143368 -9e-06 3.934422 0.0
104
+ C C70 1 0.56029063 0.50768601 0.13008589 1 0.002858 -4e-06 -0.172331 -0.143301 -9e-06 3.934336 0.0
105
+ C C71 1 0.46869480 0.44630126 0.97438976 1 -0.001326 -2e-06 -0.171088 -0.144089 -1e-06 3.936494 0.0
106
+ C C72 1 0.53131154 0.55369856 0.02560686 1 -0.023752 -2e-06 -0.17114 -0.144169 -1e-06 3.936503 0.0
107
+ C C73 1 0.67654247 0.97364851 0.70161117 1 1.361893 -0.00042 0.167175 0.304787 -0.000566 4.131499 0.0
108
+ C C74 1 0.32345108 0.02634749 0.29838313 1 1.36117 -0.00042 0.167104 0.30483 -0.000566 4.131547 0.0
109
+ C C75 1 0.57882933 0.90626179 0.88251094 1 0.240055 -1.4e-05 -0.132888 -0.270129 -1.8e-05 3.921602 0.0
110
+ C C76 1 0.42117704 0.09373899 0.11748704 1 0.240203 -1.4e-05 -0.132908 -0.270137 -1.8e-05 3.921709 0.0
111
+ C C77 1 0.55786827 0.13546372 0.81205349 1 0.259091 -1e-06 -0.137792 -0.265329 -5e-06 3.877464 0.0
112
+ C C78 1 0.44214516 0.86453709 0.18793996 1 0.258606 -1e-06 -0.137839 -0.265272 -5e-06 3.877541 0.0
113
+ C C79 1 0.02585042 0.86727349 0.98957811 1 -0.071681 -2e-06 -0.01352 0.063354 0.0 4.031429 0.0
114
+ C C80 1 0.97416480 0.13273786 0.01042351 1 -0.071699 -2e-06 -0.013487 0.063146 1e-06 4.031874 0.0
115
+ C C81 1 0.05070976 0.73302209 0.98245913 1 -0.05353 5.2e-05 -0.094888 -0.142336 3.6e-05 3.994604 0.0
116
+ C C82 1 0.94930826 0.26698924 0.01754357 1 -0.053312 5.2e-05 -0.094879 -0.14235 3.6e-05 3.994776 0.0
117
+ C C83 1 0.03339465 0.64545203 0.06746411 1 -0.046504 -1.5e-05 -0.091041 -0.078962 -2e-05 4.019242 0.0
118
+ C C84 1 0.96663169 0.35455641 0.93253778 1 -0.046892 -1.5e-05 -0.090982 -0.078781 -2e-05 4.018876 0.0
119
+ C C85 1 0.98901646 0.68685750 0.16420278 1 -0.036166 -3.7e-05 -0.095406 -0.092368 -5.6e-05 4.035043 0.0
120
+ C C86 1 0.01098839 0.31314128 0.83580208 1 -0.035919 -3.7e-05 -0.09538 -0.092455 -5.6e-05 4.034848 0.0
121
+ C C87 1 0.96259409 0.81490580 0.17455619 1 -0.077442 -1.5e-05 -0.089798 -0.130107 -2.6e-05 3.972996 0.0
122
+ C C88 1 0.03742209 0.18509493 0.82544557 1 -0.077392 -1.5e-05 -0.08979 -0.130147 -2.6e-05 3.972989 0.0
123
+ C C89 1 0.98019866 0.90932921 0.08816781 1 0.007716 1e-06 -0.012899 0.061218 4e-06 4.034544 0.0
124
+ C C90 1 0.01981498 0.09067825 0.91183726 1 0.007616 1e-06 -0.012968 0.061332 3e-06 4.034742 0.0
125
+ C C91 1 0.04492081 0.95908373 0.90399575 1 -0.0533 -1.3e-05 -0.088254 -0.184932 -1.3e-05 3.944951 0.0
126
+ C C92 1 0.95509292 0.04092568 0.09600697 1 -0.05329 -1.3e-05 -0.088202 -0.184538 -1.3e-05 3.944841 0.0
127
+ S S93 1 0.06017542 0.69396986 0.70666243 1 0.04415 0.008971 -0.139683 -0.329042 0.004287 2.340306 0.006
128
+ S S94 1 0.93980258 0.30602598 0.29334835 1 0.04419 0.008994 -0.139585 -0.328905 0.0043 2.340265 0.006
129
+ N N95 1 0.32348501 0.89203645 0.60743800 1 -1.27956 0.06955 -0.423257 -0.497792 0.046359 3.335238 0.058
130
+ N N96 1 0.67646904 0.10795661 0.39256242 1 -1.278835 0.069564 -0.423319 -0.498056 0.046362 3.334944 0.058
131
+ N N97 1 0.34056376 0.15505893 0.53181467 1 -1.208737 0.111009 -0.340438 -0.202183 0.072642 3.658421 0.096
132
+ N N98 1 0.65942116 0.84493316 0.46818545 1 -1.208751 0.11101 -0.340389 -0.201968 0.072644 3.658317 0.096
133
+ N N99 1 0.38018725 0.46761620 0.62201414 1 -1.256899 0.001437 -0.396336 -0.373323 0.000774 3.593129 0.001
134
+ N N100 1 0.61980218 0.53238264 0.37798476 1 -1.256996 0.001437 -0.396373 -0.373277 0.000774 3.592923 0.001
135
+ N N101 1 0.61038769 0.00447317 0.79525155 1 -1.199192 -3.9e-05 -0.287812 0.020744 -2.4e-05 3.710149 0.0
136
+ N N102 1 0.38961288 0.99552282 0.20474329 1 -1.19868 -3.9e-05 -0.287811 0.020669 -2.4e-05 3.710295 0.0
137
+ O O103 1 0.68246341 0.40449572 0.61671204 1 -1.156746 0.000821 -0.284445 -0.479567 0.000506 2.156806 0.001
138
+ O O104 1 0.31752473 0.59550601 0.38328749 1 -1.156584 0.000821 -0.284493 -0.479685 0.000506 2.156814 0.001
139
+ O O105 1 0.70005656 0.05022293 0.62254912 1 -1.164527 -0.000795 -0.306373 -0.487349 -0.000944 2.310353 0.0
140
+ O O106 1 0.29992848 0.94977115 0.37744430 1 -1.164361 -0.000795 -0.306275 -0.487283 -0.000944 2.310381 0.0
qmof_database/relaxed_structures/qmof-2f13274.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H6C24S4Cl2O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 19.69197840
5
+ _cell_length_b 19.70675616
6
+ _cell_length_c 33.43880301
7
+ _cell_angle_alpha 78.97725973
8
+ _cell_angle_beta 79.01909758
9
+ _cell_angle_gamma 63.84712503
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H6C24S4Cl2O17
12
+ _chemical_formula_sum 'Zn16 H24 C96 S16 Cl8 O68'
13
+ _cell_volume 11349.65890366
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 0.05726499 0.40021306 0.47865182 1 1.320043 0 0.677695 0.972875 0 2.342289 0
35
+ Zn Zn1 1 0.98375109 0.48326327 0.55943459 1 1.319083 0 0.679001 0.966311 0 2.391145 0
36
+ Zn Zn2 1 0.05844087 0.56152416 0.48258223 1 1.323078 0 0.678559 0.970293 0 2.364986 0
37
+ Zn Zn3 1 0.90062652 0.55467906 0.47934819 1 1.320969 0 0.678427 0.969688 0 2.365331 0
38
+ Zn Zn4 1 0.69343438 0.34961555 0.27098364 1 1.321039 0 0.678202 0.971607 0 2.349356 0
39
+ Zn Zn5 1 0.68932858 0.19007334 0.26757186 1 1.317716 0 0.677883 0.967331 0 2.362407 0
40
+ Zn Zn6 1 0.76873317 0.26563142 0.19019862 1 1.32351 0 0.678181 0.969547 0 2.361188 0
41
+ Zn Zn7 1 0.84732500 0.19417343 0.27208191 1 1.315513 0 0.677707 0.964672 0 2.377346 0
42
+ Zn Zn8 1 0.26734064 0.76787391 0.68979792 1 1.315254 0 0.677421 0.96332 0 2.36826 0
43
+ Zn Zn9 1 0.34861860 0.69547074 0.77092056 1 1.318937 0 0.67855 0.968104 0 2.373582 0
44
+ Zn Zn10 1 0.19285082 0.84907532 0.77159544 1 1.317487 0 0.677804 0.971925 0 2.348276 0
45
+ Zn Zn11 1 0.19171931 0.68871820 0.76723106 1 1.323449 0 0.678241 0.969635 0 2.362683 0
46
+ Zn Zn12 1 0.56022608 0.05986746 0.98249972 1 1.320802 0 0.678157 0.967044 0 2.361758 0
47
+ Zn Zn13 1 0.40127807 0.05610614 0.97871379 1 1.31686 0 0.677668 0.964038 0 2.364911 0
48
+ Zn Zn14 1 0.55614175 0.90120174 0.97872589 1 1.316355 0 0.678207 0.96916 0 2.362726 0
49
+ Zn Zn15 1 0.48280824 0.98226813 0.06003165 1 1.319702 0 0.677774 0.966587 0 2.361384 0
50
+ H H16 1 0.46287859 0.24004434 0.34090197 1 0.144282 0 0.124316 0.150288 0 0.963741 0
51
+ H H17 1 0.47925639 0.70243040 0.60124620 1 0.119296 0 0.124264 0.150627 0 0.964102 0
52
+ H H18 1 0.20242757 0.97926529 0.60145526 1 0.12248 0 0.124205 0.150343 0 0.964654 0
53
+ H H19 1 0.94879179 0.97027953 0.34806287 1 0.149496 0 0.124379 0.150113 0 0.964171 0
54
+ H H20 1 0.54767117 0.77053096 0.14854262 1 0.126609 0 0.124728 0.150869 0 0.963787 0
55
+ H H21 1 0.16259939 0.14126636 0.04036020 1 0.123649 0 0.124296 0.150344 0 0.964293 0
56
+ H H22 1 0.30086899 0.27980520 0.90190805 1 0.143572 0 0.124355 0.149523 0 0.964312 0
57
+ H H23 1 0.78692195 0.01004744 0.90909038 1 0.143739 0 0.124677 0.150734 0 0.963444 0
58
+ H H24 1 0.81013570 0.52706604 0.41858865 1 0.644026 0 0.306958 0.351431 0 0.970091 0
59
+ H H25 1 0.93982823 0.22297540 0.33130064 1 0.642052 0 0.306269 0.350828 0 0.970851 0
60
+ H H26 1 0.72275759 0.44004572 0.33135142 1 0.644447 0 0.307003 0.35119 0 0.969358 0
61
+ H H27 1 0.02722983 0.30993446 0.41860773 1 0.645016 0 0.306876 0.351019 0 0.97024 0
62
+ H H28 1 0.13583553 0.63579287 0.52702995 1 0.655201 0 0.306477 0.350992 0 0.970571 0
63
+ H H29 1 0.11442979 0.61444773 0.72290185 1 0.651075 0 0.306902 0.350738 0 0.970411 0
64
+ H H30 1 0.22302458 0.72299895 0.61439429 1 0.656585 0 0.305725 0.349698 0 0.974272 0
65
+ H H31 1 0.02719555 0.52716077 0.63570620 1 0.625564 0 0.306935 0.351837 0 0.970581 0
66
+ H H32 1 0.72290861 0.22284904 0.11441312 1 0.658781 0 0.306898 0.351296 0 0.970348 0
67
+ H H33 1 0.52697392 0.02710161 0.13556155 1 0.655758 0 0.30672 0.350734 0 0.971661 0
68
+ H H34 1 0.63564691 0.13573563 0.02706930 1 0.653417 0 0.306869 0.350668 0 0.970397 0
69
+ H H35 1 0.61424745 0.11413142 0.22286747 1 0.619075 0 0.306429 0.350669 0 0.971035 0
70
+ H H36 1 0.22273264 0.94012558 0.83142592 1 0.642558 0 0.306985 0.351535 0 0.969059 0
71
+ H H37 1 0.52732482 0.80995677 0.91865845 1 0.645481 0 0.307579 0.35178 0 0.967686 0
72
+ H H38 1 0.31017143 0.02714938 0.91868282 1 0.641579 0 0.306182 0.350306 0 0.971371 0
73
+ H H39 1 0.43990015 0.72301282 0.83146520 1 0.643111 0 0.307384 0.351612 0 0.969012 0
74
+ C C40 1 0.06157871 0.31618853 0.56154599 1 1.595619 0 0.216467 0.62382 0 4.208884 0
75
+ C C41 1 0.06996250 0.57046536 0.56993869 1 1.474141 0 0.226925 0.629523 0 4.117154 0
76
+ C C42 1 0.18383161 0.43931729 0.43878588 1 1.593031 0 0.216213 0.626339 0 4.206032 0
77
+ C C43 1 0.93754612 0.68404633 0.43883658 1 1.568906 0 0.215812 0.622613 0 4.208448 0
78
+ C C44 1 0.93010638 0.42957583 0.43014761 1 1.453464 0 0.227833 0.630578 0 4.116346 0
79
+ C C45 1 0.81628858 0.56114574 0.56175140 1 1.589851 0 0.215374 0.621297 0 4.211358 0
80
+ C C46 1 0.56542986 0.31119388 0.31147793 1 1.563593 0 0.219917 0.613946 0 4.210303 0
81
+ C C47 1 0.68017733 0.17954515 0.18011595 1 1.45111 0 0.227408 0.629898 0 4.115375 0
82
+ C C48 1 0.68910345 0.43345225 0.18838524 1 1.58159 0 0.216897 0.626068 0 4.203201 0
83
+ C C49 1 0.93449832 0.18788073 0.18922973 1 1.543788 0 0.216688 0.624811 0 4.204459 0
84
+ C C50 1 0.81965222 0.32013257 0.32006668 1 1.451635 0 0.227071 0.630271 0 4.11631 0
85
+ C C51 1 0.81140718 0.06553512 0.31164785 1 1.57055 0 0.220509 0.61511 0 4.208597 0
86
+ C C52 1 0.43412721 0.68915903 0.68813310 1 1.550405 0 0.219728 0.613861 0 4.2119 0
87
+ C C53 1 0.31987045 0.82043988 0.81990942 1 1.454611 0 0.227268 0.629902 0 4.116867 0
88
+ C C54 1 0.18881784 0.93425492 0.68832657 1 1.567273 0 0.220649 0.615179 0 4.211715 0
89
+ C C55 1 0.06607953 0.81067956 0.81129706 1 1.60651 0 0.216674 0.626229 0 4.204985 0
90
+ C C56 1 0.18045365 0.67986808 0.67994317 1 1.458384 0 0.226879 0.62999 0 4.115054 0
91
+ C C57 1 0.31234305 0.56596467 0.81122724 1 1.568146 0 0.216252 0.622672 0 4.205741 0
92
+ C C58 1 0.43810391 0.18431038 0.93852115 1 1.541594 0 0.220608 0.614806 0 4.208441 0
93
+ C C59 1 0.43006358 0.93001092 0.93009578 1 1.447915 0 0.226791 0.63108 0 4.116278 0
94
+ C C60 1 0.68437627 0.93884638 0.93856574 1 1.568382 0 0.220019 0.614598 0 4.209185 0
95
+ C C61 1 0.56134801 0.81572691 0.06168495 1 1.566119 0 0.220571 0.614483 0 4.211613 0
96
+ C C62 1 0.57002545 0.06995153 0.06989347 1 1.449651 0 0.227089 0.631145 0 4.112612 0
97
+ C C63 1 0.31550291 0.06161902 0.06126878 1 1.528048 0 0.220871 0.616227 0 4.209715 0
98
+ C C64 1 0.90218171 0.40189571 0.40197500 1 0.003564 0 -0.049431 -0.298643 0 4.02467 0
99
+ C C65 1 0.84792421 0.34810472 0.34788145 1 -0.003937 0 -0.05043 -0.300318 0 4.028245 0
100
+ C C66 1 0.82920158 0.44778974 0.38832627 1 0.592194 0 0.069849 0.197455 0 4.062443 0
101
+ C C67 1 0.92098069 0.30228875 0.36147772 1 0.5874 0 0.069326 0.197155 0 4.06313 0
102
+ C C68 1 0.80228935 0.42105078 0.36148876 1 0.587205 0 0.070011 0.196892 0 4.06385 0
103
+ C C69 1 0.94789469 0.32900165 0.38831699 1 0.591203 0 0.06919 0.195453 0 4.065592 0
104
+ C C70 1 0.09814134 0.59820417 0.59792672 1 0.034768 0 -0.049659 -0.298665 0 4.025856 0
105
+ C C71 1 0.15223084 0.65212673 0.65198324 1 -0.017601 0 -0.05027 -0.301022 0 4.026749 0
106
+ C C72 1 0.14148856 0.64146438 0.58183205 1 0.567673 0 0.069205 0.196289 0 4.06566 0
107
+ C C73 1 0.10885515 0.60886653 0.66808072 1 0.590099 0 0.070468 0.198282 0 4.061071 0
108
+ C C74 1 0.16829193 0.66828873 0.60865924 1 0.618954 0 0.068973 0.196881 0 4.063566 0
109
+ C C75 1 0.08205591 0.58202304 0.64123783 1 0.561611 0 0.070098 0.197856 0 4.063051 0
110
+ C C76 1 0.30449310 0.45488584 0.40103703 1 0.142593 0 0.011003 0.102183 0 4.091297 0
111
+ C C77 1 0.44590756 0.29673423 0.34890849 1 0.036464 0 -0.083577 -0.126268 0 3.947807 0
112
+ C C78 1 0.25842950 0.41571781 0.41393041 1 -0.104923 0 -0.029811 -0.191731 0 3.949255 0
113
+ C C79 1 0.49077245 0.33662874 0.33649621 1 -0.168299 0 -0.022893 -0.119783 0 3.979214 0
114
+ C C80 1 0.37773129 0.33980085 0.37248981 1 -0.159511 0 -0.018627 0.00482 0 4.070339 0
115
+ C C81 1 0.37257464 0.41146195 0.37738102 1 -0.156951 0 -0.027361 -0.085277 0 4.087142 0
116
+ C C82 1 0.72604791 0.57587637 0.62979924 1 0.211787 0 0.011482 0.102438 0 4.090775 0
117
+ C C83 1 0.52406822 0.67361765 0.62117231 1 0.004041 0 -0.083934 -0.127672 0 3.949852 0
118
+ C C84 1 0.74236201 0.58538259 0.58718463 1 -0.141814 0 -0.0301 -0.190433 0 3.951283 0
119
+ C C85 1 0.50915266 0.66367092 0.66353505 1 -0.082484 0 -0.02268 -0.118668 0 3.978316 0
120
+ C C86 1 0.60331504 0.64154113 0.60874102 1 -0.184312 0 -0.018387 0.005227 0 4.071044 0
121
+ C C87 1 0.64659947 0.60800233 0.64204975 1 -0.146548 0 -0.026706 -0.084323 0 4.086942 0
122
+ C C88 1 0.07592981 0.22599712 0.62965846 1 0.218688 0 0.011377 0.101711 0 4.091174 0
123
+ C C89 1 0.17362792 0.02410538 0.62131464 1 0.005861 0 -0.083813 -0.126809 0 3.949725 0
124
+ C C90 1 0.08550244 0.24226364 0.58702842 1 -0.142859 0 -0.0298 -0.189695 0 3.950481 0
125
+ C C91 1 0.16361481 0.00926456 0.66368249 1 -0.084264 0 -0.023102 -0.119682 0 3.978583 0
126
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127
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132
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133
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137
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138
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139
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140
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147
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156
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158
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159
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160
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161
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162
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163
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
+ O O172 1 0.81437699 0.57711294 0.52278730 1 -1.17362 0 -0.320406 -0.546585 0 2.325526 0
207
+ O O173 1 0.74911592 0.25028889 0.25025532 1 -1.230564 0 -0.571044 -1.02746 0 2.538322 0
208
+ O O174 1 0.59656363 0.35802138 0.30336758 1 -1.181931 0 -0.319159 -0.546984 0 2.334276 0
209
+ O O175 1 0.66470629 0.16439869 0.21921461 1 -1.188365 0 -0.307647 -0.548028 0 2.369225 0
210
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211
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212
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213
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214
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215
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216
+ O O182 1 0.93236854 0.17311020 0.22815377 1 -1.131572 0 -0.316423 -0.54466 0 2.379673 0
217
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218
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219
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220
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221
+ O O187 1 0.37583013 0.72444524 0.66865924 1 -1.161911 0 -0.316267 -0.540127 0 2.315389 0
222
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223
+ O O189 1 0.17279721 0.93402997 0.72730588 1 -1.179707 0 -0.319443 -0.547473 0 2.334503 0
224
+ O O190 1 0.43409155 0.67354794 0.72713348 1 -1.17099 0 -0.319094 -0.545968 0 2.337343 0
225
+ O O191 1 0.22428805 0.87616713 0.66875023 1 -1.171547 0 -0.317085 -0.540466 0 2.317293 0
226
+ O O192 1 0.25352042 0.86265995 0.80804649 1 -1.171965 0 -0.306982 -0.548381 0 2.366994 0
227
+ O O193 1 0.09557707 0.85906082 0.80384877 1 -1.176622 0 -0.321452 -0.54942 0 2.321601 0
228
+ O O194 1 0.16561720 0.66427188 0.71903522 1 -1.186483 0 -0.307072 -0.546232 0 2.369623 0
229
+ O O195 1 0.09523035 0.74486633 0.79935921 1 -1.16714 0 -0.316152 -0.544445 0 2.381526 0
230
+ O O196 1 0.21944774 0.71911708 0.66465913 1 -1.175134 0 -0.307963 -0.548834 0 2.371136 0
231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
+ O O211 1 0.37407059 0.02593619 0.08068263 1 -1.171618 0 -0.319855 -0.547948 0 2.333494 0
246
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247
+ O O213 1 0.96750464 0.23263489 0.34990354 1 -1.131396 0 -0.357427 -0.419351 0 2.274003 0
248
+ O O214 1 0.73257739 0.46758860 0.34994779 1 -1.133117 0 -0.355822 -0.41587 0 2.272255 0
249
+ O O215 1 0.01757500 0.28240093 0.39992057 1 -1.134667 0 -0.356755 -0.417032 0 2.272403 0
250
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251
+ O O217 1 0.09123013 0.59146927 0.70871423 1 -1.131663 0 -0.356262 -0.416959 0 2.274971 0
252
+ O O218 1 0.20894830 0.70896156 0.59119196 1 -1.148738 0 -0.357724 -0.41851 0 2.273633 0
253
+ O O219 1 0.04144401 0.54137950 0.65877122 1 -1.110971 0 -0.356135 -0.418555 0 2.278506 0
254
+ O O220 1 0.70866405 0.20880750 0.09128135 1 -1.147105 0 -0.356102 -0.417356 0 2.276635 0
255
+ O O221 1 0.54114092 0.04120139 0.15869482 1 -1.147386 0 -0.356558 -0.416962 0 2.274263 0
256
+ O O222 1 0.65885859 0.15875792 0.04122509 1 -1.144683 0 -0.356883 -0.41671 0 2.271901 0
257
+ O O223 1 0.59101018 0.09113650 0.20869862 1 -1.109598 0 -0.356403 -0.41719 0 2.273202 0
258
+ O O224 1 0.23248796 0.96769525 0.85004044 1 -1.13216 0 -0.356438 -0.417234 0 2.271896 0
259
+ O O225 1 0.51745828 0.78255996 0.90000993 1 -1.132838 0 -0.35467 -0.414491 0 2.271231 0
260
+ O O226 1 0.28247559 0.01759180 0.90004696 1 -1.133633 0 -0.358087 -0.419075 0 2.270282 0
261
+ O O227 1 0.46737498 0.73277243 0.85014195 1 -1.130041 0 -0.355077 -0.415804 0 2.274778 0
qmof_database/relaxed_structures/qmof-3435b39.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH6C8N5O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.94391433
5
+ _cell_length_b 12.38228138
6
+ _cell_length_c 20.06297205
7
+ _cell_angle_alpha 104.48036329
8
+ _cell_angle_beta 95.63397920
9
+ _cell_angle_gamma 89.97646045
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH6C8N5O
12
+ _chemical_formula_sum 'K4 H24 C32 N20 O4'
13
+ _cell_volume 943.76562765
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 0.97825415 0.89583217 0.07487740 1 0 0.874676 0 0.513501 0 0 0.785765 0 0.7357 0 0 0.802767 0 0.713611 0 0 0.922944 0.773256 0 0.751396 0
49
+ K K1 1 0.90272602 0.60402542 0.92497559 1 0 0.874543 0 0.514264 0 0 0.7858 0 0.736333 0 0 0.80281 0 0.714236 0 0 0.924145 0.773288 0 0.752033 0
50
+ K K2 1 0.02174815 0.10416960 0.92512498 1 0 0.874675 0 0.51349 0 0 0.785757 0 0.735694 0 0 0.802761 0 0.713603 0 0 0.922954 0.773248 0 0.751391 0
51
+ K K3 1 0.09724861 0.39598049 0.07502239 1 0 0.87454 0 0.514254 0 0 0.785795 0 0.736331 0 0 0.802802 0 0.714232 0 0 0.924138 0.773282 0 0.752032 0
52
+ H H4 1 0.58011855 0.52440411 0.40012502 1 0 0.108285 0 0.958187 0 0 0.121946 0 1.016792 0 0 0.124685 0 1.016366 0 0 0.104146 0.119978 0 1.017235 0
53
+ H H5 1 0.18053815 0.97548131 0.60011768 1 0 0.108875 0 0.957647 0 0 0.122368 0 1.016336 0 0 0.125125 0 1.015914 0 0 0.104372 0.120392 0 1.0168 0
54
+ H H6 1 0.41987090 0.47559598 0.59987535 1 0 0.108228 0 0.958237 0 0 0.121898 0 1.016834 0 0 0.124655 0 1.016377 0 0 0.10414 0.119931 0 1.017274 0
55
+ H H7 1 0.81946150 0.02451878 0.39988240 1 0 0.10888 0 0.957668 0 0 0.122371 0 1.016353 0 0 0.125129 0 1.015929 0 0 0.104368 0.120395 0 1.016818 0
56
+ H H8 1 0.81887548 0.41915015 0.48418025 1 0 0.079004 0 0.955823 0 0 0.093469 0 1.013296 0 0 0.095545 0 1.012493 0 0 0.098555 0.091962 0 1.01388 0
57
+ H H9 1 0.33497407 0.08030511 0.51579699 1 0 0.079333 0 0.956607 0 0 0.093951 0 1.013814 0 0 0.095857 0 1.013208 0 0 0.098518 0.09254 0 1.014275 0
58
+ H H10 1 0.18113175 0.58084910 0.51581935 1 0 0.079034 0 0.955816 0 0 0.093503 0 1.01328 0 0 0.095578 0 1.012481 0 0 0.098581 0.091993 0 1.013864 0
59
+ H H11 1 0.66502812 0.91969497 0.48420314 1 0 0.079318 0 0.956618 0 0 0.093936 0 1.013829 0 0 0.095842 0 1.013216 0 0 0.09851 0.092525 0 1.014291 0
60
+ H H12 1 0.70787465 0.21527423 0.46178047 1 0 0.082784 0 0.980849 0 0 0.093145 0 1.046133 0 0 0.09546 0 1.04658 0 0 0.093378 0.091483 0 1.045969 0
61
+ H H13 1 0.24628475 0.28426189 0.53801942 1 0 0.081951 0 0.980909 0 0 0.092048 0 1.04667 0 0 0.094331 0 1.047132 0 0 0.093027 0.090417 0 1.046482 0
62
+ H H14 1 0.29214774 0.78472334 0.53821868 1 0 0.082724 0 0.98088 0 0 0.093094 0 1.046147 0 0 0.09541 0 1.046596 0 0 0.093337 0.091433 0 1.045983 0
63
+ H H15 1 0.75371496 0.71573902 0.46198079 1 0 0.081946 0 0.980908 0 0 0.092045 0 1.046665 0 0 0.094328 0 1.047128 0 0 0.093035 0.090415 0 1.046477 0
64
+ H H16 1 0.34678325 0.11542743 0.35359004 1 0 0.098359 0 0.967403 0 0 0.106099 0 1.033696 0 0 0.109385 0 1.031393 0 0 0.102185 0.103712 0 1.035371 0
65
+ H H17 1 0.99313956 0.38443278 0.64612776 1 0 0.098048 0 0.96701 0 0 0.106142 0 1.033018 0 0 0.1094 0 1.030749 0 0 0.102333 0.103753 0 1.034701 0
66
+ H H18 1 0.65322633 0.88456932 0.64641023 1 0 0.098362 0 0.967429 0 0 0.106137 0 1.033691 0 0 0.109426 0 1.03138 0 0 0.102182 0.103749 0 1.035366 0
67
+ H H19 1 0.00685747 0.61556647 0.35387214 1 0 0.098052 0 0.967025 0 0 0.106144 0 1.033034 0 0 0.109403 0 1.030762 0 0 0.102328 0.103755 0 1.034718 0
68
+ H H20 1 0.00095014 0.11467919 0.24994755 1 0 0.083717 0 0.932995 0 0 0.092186 0 1.001734 0 0 0.096169 0 0.995605 0 0 0.12324 0.089225 0 1.00617 0
69
+ H H21 1 0.75015252 0.38548859 0.74990203 1 0 0.08387 0 0.932509 0 0 0.09244 0 1.001067 0 0 0.096448 0 0.99496 0 0 0.123215 0.089404 0 1.005585 0
70
+ H H22 1 0.99904195 0.88532172 0.75005001 1 0 0.083724 0 0.932971 0 0 0.092187 0 1.001755 0 0 0.09617 0 0.995625 0 0 0.123241 0.089227 0 1.006191 0
71
+ H H23 1 0.24984445 0.61450982 0.25009774 1 0 0.083871 0 0.932564 0 0 0.092434 0 1.001115 0 0 0.096442 0 0.995009 0 0 0.12323 0.089397 0 1.005633 0
72
+ H H24 1 0.06707866 0.38138346 0.24575344 1 0 0.350993 0 0.936201 0 0 0.314409 0 1.028261 0 0 0.327058 0 1.014942 0 0 0.300872 0.305622 0 1.037302 0
73
+ H H25 1 0.82211023 0.11902137 0.75440364 1 0 0.350933 0 0.936194 0 0 0.314899 0 1.027449 0 0 0.327539 0 1.014142 0 0 0.301144 0.306116 0 1.036487 0
74
+ H H26 1 0.93291843 0.61861663 0.75424758 1 0 0.350961 0 0.936323 0 0 0.314393 0 1.028355 0 0 0.327042 0 1.015036 0 0 0.300887 0.305606 0 1.037395 0
75
+ H H27 1 0.17788935 0.88097788 0.24559631 1 0 0.351038 0 0.93605 0 0 0.31495 0 1.027413 0 0 0.32759 0 1.014105 0 0 0.301148 0.306168 0 1.036449 0
76
+ C C28 1 0.33284335 0.37975530 0.32990557 1 0 0.329989 0 3.773672 0 0 0.316409 0 4.031776 0 0 0.331398 0 4.047161 0 0 0.098711 0.306253 0 4.021164 0
77
+ C C29 1 0.00320059 0.12031045 0.67014342 1 0 0.331757 0 3.769582 0 0 0.318932 0 4.026996 0 0 0.333981 0 4.042303 0 0 0.099824 0.308729 0 4.016448 0
78
+ C C30 1 0.66715611 0.62024228 0.67009412 1 0 0.330021 0 3.773622 0 0 0.316437 0 4.031754 0 0 0.331425 0 4.047142 0 0 0.098755 0.30628 0 4.021142 0
79
+ C C31 1 0.99680161 0.87968963 0.32985621 1 0 0.331832 0 3.769476 0 0 0.318995 0 4.026927 0 0 0.334043 0 4.042234 0 0 0.099839 0.308792 0 4.016381 0
80
+ C C32 1 0.53207023 0.43495576 0.39070639 1 0 -0.207131 0 3.736031 0 0 -0.227643 0 3.990321 0 0 -0.236114 0 4.010792 0 0 -0.10819 -0.222109 0 3.976596 0
81
+ C C33 1 0.14157861 0.06490042 0.60936106 1 0 -0.208271 0 3.734121 0 0 -0.228871 0 3.988399 0 0 -0.237366 0 4.008749 0 0 -0.109496 -0.223336 0 3.974744 0
82
+ C C34 1 0.46793452 0.56504433 0.60929329 1 0 -0.207124 0 3.736178 0 0 -0.227648 0 3.990497 0 0 -0.236125 0 4.010952 0 0 -0.108212 -0.222114 0 3.976771 0
83
+ C C35 1 0.85842620 0.93510050 0.39063875 1 0 -0.208355 0 3.734097 0 0 -0.228943 0 3.988377 0 0 -0.237438 0 4.008725 0 0 -0.109535 -0.223408 0 3.974723 0
84
+ C C36 1 0.66289051 0.37536122 0.43729344 1 0 -0.025504 0 3.783401 0 0 -0.041413 0 4.036233 0 0 -0.038302 0 4.056937 0 0 -0.084168 -0.043119 0 4.021909 0
85
+ C C37 1 0.22581600 0.12425476 0.56265703 1 0 -0.02657 0 3.783941 0 0 -0.042527 0 4.036885 0 0 -0.039273 0 4.057602 0 0 -0.083845 -0.044301 0 4.022523 0
86
+ C C38 1 0.33711664 0.62463719 0.56270703 1 0 -0.025514 0 3.783473 0 0 -0.041422 0 4.036304 0 0 -0.038312 0 4.057012 0 0 -0.084184 -0.043124 0 4.021978 0
87
+ C C39 1 0.77418868 0.87574449 0.43734302 1 0 -0.026522 0 3.783887 0 0 -0.04248 0 4.036826 0 0 -0.039222 0 4.057541 0 0 -0.083807 -0.044254 0 4.022464 0
88
+ C C40 1 0.59884657 0.26013905 0.42480058 1 0 -0.120792 0 3.817987 0 0 -0.136392 0 4.075024 0 0 -0.143168 0 4.098593 0 0 -0.111471 -0.131984 0 4.058945 0
89
+ C C41 1 0.17426408 0.23951022 0.57506192 1 0 -0.119885 0 3.819029 0 0 -0.135436 0 4.076497 0 0 -0.142172 0 4.100011 0 0 -0.111537 -0.131058 0 4.060444 0
90
+ C C42 1 0.40116315 0.73985936 0.57519894 1 0 -0.120749 0 3.818088 0 0 -0.136354 0 4.075109 0 0 -0.143132 0 4.098682 0 0 -0.111448 -0.131945 0 4.05903 0
91
+ C C43 1 0.82574066 0.76048987 0.42493826 1 0 -0.119823 0 3.819131 0 0 -0.135376 0 4.07659 0 0 -0.14211 0 4.100103 0 0 -0.111524 -0.130997 0 4.060534 0
92
+ C C44 1 0.40032784 0.20498480 0.36511283 1 0 -0.068855 0 3.743665 0 0 -0.090645 0 3.993394 0 0 -0.087941 0 4.013576 0 0 -0.083072 -0.092039 0 3.979462 0
93
+ C C45 1 0.03519199 0.29485385 0.63469552 1 0 -0.067878 0 3.745535 0 0 -0.089878 0 3.995414 0 0 -0.087152 0 4.015617 0 0 -0.082959 -0.09128 0 3.981486 0
94
+ C C46 1 0.59967156 0.79501194 0.63488574 1 0 -0.068792 0 3.743845 0 0 -0.090602 0 3.993547 0 0 -0.087899 0 4.013733 0 0 -0.082993 -0.091996 0 3.979614 0
95
+ C C47 1 0.96481529 0.70514624 0.36530571 1 0 -0.067889 0 3.745586 0 0 -0.089868 0 3.995466 0 0 -0.08714 0 4.015666 0 0 -0.082925 -0.091268 0 3.981536 0
96
+ C C48 1 0.26361555 0.26287639 0.31679919 1 0 -0.107052 0 3.811385 0 0 -0.088116 0 4.047071 0 0 -0.100625 0 4.074879 0 0 -0.028875 -0.07992 0 4.028255 0
97
+ C C49 1 0.94666919 0.23717624 0.68310620 1 0 -0.108254 0 3.811405 0 0 -0.090192 0 4.048004 0 0 -0.102744 0 4.075817 0 0 -0.029024 -0.081961 0 4.02916 0
98
+ C C50 1 0.73638143 0.73712202 0.68319909 1 0 -0.107083 0 3.811497 0 0 -0.08815 0 4.047226 0 0 -0.100661 0 4.075037 0 0 -0.028911 -0.079954 0 4.02841 0
99
+ C C51 1 0.05333554 0.76282385 0.31689448 1 0 -0.108386 0 3.811428 0 0 -0.090373 0 4.048089 0 0 -0.102927 0 4.075904 0 0 -0.029116 -0.08214 0 4.029245 0
100
+ C C52 1 0.05356994 0.20384076 0.25600966 1 0 0.190862 0 3.643052 0 0 0.14556 0 3.904448 0 0 0.162181 0 3.911979 0 0 0.087501 0.134609 0 3.899233 0
101
+ C C53 1 0.79728020 0.29635309 0.74388648 1 0 0.191427 0 3.642174 0 0 0.146593 0 3.902862 0 0 0.163188 0 3.910372 0 0 0.087485 0.135682 0 3.897639 0
102
+ C C54 1 0.94642718 0.79615931 0.74398787 1 0 0.190947 0 3.642977 0 0 0.145588 0 3.904446 0 0 0.162209 0 3.911978 0 0 0.087515 0.134636 0 3.89923 0
103
+ C C55 1 0.20271938 0.70364616 0.25611396 1 0 0.1915 0 3.642211 0 0 0.146716 0 3.902856 0 0 0.163311 0 3.910367 0 0 0.08753 0.135802 0 3.897638 0
104
+ C C56 1 0.71928934 0.19737852 0.15285552 1 0 0.454266 0 3.858322 0 0 0.421013 0 4.141324 0 0 0.434526 0 4.157526 0 0 0.305658 0.41209 0 4.130222 0
105
+ C C57 1 0.56667442 0.30274883 0.84712726 1 0 0.45655 0 3.857344 0 0 0.420768 0 4.143748 0 0 0.43429 0 4.159959 0 0 0.305269 0.411837 0 4.132614 0
106
+ C C58 1 0.28070272 0.80262240 0.84714504 1 0 0.454082 0 3.858528 0 0 0.420854 0 4.141501 0 0 0.434364 0 4.157702 0 0 0.305591 0.411931 0 4.130399 0
107
+ C C59 1 0.43332529 0.69725209 0.15287345 1 0 0.456612 0 3.857329 0 0 0.420835 0 4.143731 0 0 0.43436 0 4.15994 0 0 0.305314 0.411903 0 4.132599 0
108
+ N N60 1 0.92724616 0.25522708 0.21004342 1 0 -0.413379 0 3.145736 0 0 -0.358258 0 3.40594 0 0 -0.374488 0 3.415506 0 0 -0.315413 -0.347516 0 3.39938 0
109
+ N N61 1 0.71757311 0.24500821 0.78991489 1 0 -0.414308 0 3.148051 0 0 -0.358546 0 3.408393 0 0 -0.374823 0 3.418023 0 0 -0.315469 -0.347748 0 3.401755 0
110
+ N N62 1 0.07274095 0.74477550 0.78995530 1 0 -0.413398 0 3.145685 0 0 -0.358239 0 3.40584 0 0 -0.374468 0 3.415411 0 0 -0.315413 -0.347496 0 3.399273 0
111
+ N N63 1 0.28243163 0.75499187 0.21008579 1 0 -0.414393 0 3.148102 0 0 -0.35861 0 3.408435 0 0 -0.374888 0 3.418064 0 0 -0.315494 -0.347812 0 3.401802 0
112
+ N N64 1 0.60597490 0.09038707 0.13909032 1 0 -0.403429 0 2.976085 0 0 -0.372468 0 3.252884 0 0 -0.385354 0 3.266744 0 0 -0.311259 -0.363822 0 3.243447 0
113
+ N N65 1 0.46699120 0.40975662 0.86095803 1 0 -0.405888 0 2.974657 0 0 -0.374169 0 3.25234 0 0 -0.387059 0 3.266187 0 0 -0.312553 -0.365516 0 3.242905 0
114
+ N N66 1 0.39401971 0.90961385 0.86091028 1 0 -0.403348 0 2.976021 0 0 -0.372386 0 3.2528 0 0 -0.385271 0 3.266663 0 0 -0.311222 -0.363741 0 3.243363 0
115
+ N N67 1 0.53301105 0.59024430 0.13904272 1 0 -0.405941 0 2.974651 0 0 -0.374233 0 3.25235 0 0 -0.387124 0 3.266197 0 0 -0.312593 -0.365578 0 3.242915 0
116
+ N N68 1 0.41318745 0.07418162 0.07823908 1 0 -0.18443 0 3.147721 0 0 -0.161896 0 3.453722 0 0 -0.164038 0 3.467885 0 0 -0.24549 -0.160059 0 3.443911 0
117
+ N N69 1 0.33508297 0.42590318 0.92182019 1 0 -0.183169 0 3.145907 0 0 -0.160574 0 3.451663 0 0 -0.162715 0 3.465814 0 0 -0.245372 -0.15874 0 3.441863 0
118
+ N N70 1 0.58680723 0.92582013 0.92176115 1 0 -0.184429 0 3.147633 0 0 -0.161899 0 3.453639 0 0 -0.16404 0 3.467799 0 0 -0.245512 -0.160062 0 3.443829 0
119
+ N N71 1 0.66491929 0.57409774 0.07818007 1 0 -0.183174 0 3.145917 0 0 -0.16057 0 3.451668 0 0 -0.162711 0 3.46582 0 0 -0.245386 -0.158735 0 3.441866 0
120
+ N N72 1 0.41137624 0.16665378 0.05611750 1 0 -0.179172 0 3.139742 0 0 -0.158326 0 3.445862 0 0 -0.160644 0 3.459649 0 0 -0.23544 -0.156383 0 3.436268 0
121
+ N N73 1 0.35547320 0.33337513 0.94388048 1 0 -0.17934 0 3.13818 0 0 -0.158542 0 3.444113 0 0 -0.160842 0 3.457874 0 0 -0.234961 -0.156615 0 3.434539 0
122
+ N N74 1 0.58861838 0.83334714 0.94388261 1 0 -0.179162 0 3.139603 0 0 -0.158324 0 3.445747 0 0 -0.160642 0 3.459531 0 0 -0.235413 -0.156381 0 3.436153 0
123
+ N N75 1 0.64452644 0.66662495 0.05611960 1 0 -0.179314 0 3.138133 0 0 -0.158518 0 3.444068 0 0 -0.160817 0 3.457828 0 0 -0.234957 -0.15659 0 3.434494 0
124
+ N N76 1 0.60227123 0.24628870 0.10237030 1 0 -0.444851 0 3.056067 0 0 -0.409189 0 3.346402 0 0 -0.421862 0 3.358863 0 0 -0.381926 -0.400569 0 3.337812 0
125
+ N N77 1 0.50017098 0.25376476 0.89758091 1 0 -0.444919 0 3.054513 0 0 -0.408438 0 3.34544 0 0 -0.421099 0 3.357869 0 0 -0.381122 -0.399833 0 3.336888 0
126
+ N N78 1 0.39772083 0.75371221 0.89762975 1 0 -0.444837 0 3.056173 0 0 -0.40918 0 3.346487 0 0 -0.42186 0 3.358969 0 0 -0.381968 -0.400562 0 3.337898 0
127
+ N N79 1 0.49982612 0.74623533 0.10241912 1 0 -0.444949 0 3.05452 0 0 -0.408475 0 3.34546 0 0 -0.421136 0 3.357888 0 0 -0.381144 -0.399869 0 3.336911 0
128
+ O O80 1 0.20757657 0.43797768 0.28498901 1 0 -0.498204 0 2.115507 0 0 -0.445541 0 2.335758 0 0 -0.466527 0 2.325613 0 0 -0.332079 -0.430534 0 2.342082 0
129
+ O O81 1 0.92340889 0.06228731 0.71518382 1 0 -0.498935 0 2.115012 0 0 -0.44687 0 2.334657 0 0 -0.467826 0 2.324428 0 0 -0.332786 -0.431895 0 2.341048 0
130
+ O O82 1 0.79242051 0.56202241 0.71501202 1 0 -0.498185 0 2.115588 0 0 -0.445538 0 2.335837 0 0 -0.466524 0 2.325695 0 0 -0.332111 -0.430532 0 2.342159 0
131
+ O O83 1 0.07659331 0.93771277 0.28481631 1 0 -0.49898 0 2.114908 0 0 -0.446891 0 2.334598 0 0 -0.467846 0 2.324367 0 0 -0.332771 -0.431916 0 2.34099 0
qmof_database/relaxed_structures/qmof-361c645.cif ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd2H19C37N8ClO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.89369846
5
+ _cell_length_b 12.28363425
6
+ _cell_length_c 15.72341249
7
+ _cell_angle_alpha 67.73019239
8
+ _cell_angle_beta 74.18682939
9
+ _cell_angle_gamma 80.02578772
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd2H19C37N8ClO6
12
+ _chemical_formula_sum 'Cd4 H38 C74 N16 Cl2 O12'
13
+ _cell_volume 1696.16362323
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 0.72051607 0.39135467 0.60539047 1 0 1.078291 0 1.766089 0 0 0.888517 0 2.224056 0 0 0.946332 0 2.172432 0 0 0.720971 0.847028 0 2.259928 0
49
+ Cd Cd1 1 0.27947782 0.60864583 0.39461025 1 0 1.078267 0 1.766066 0 0 0.888505 0 2.224028 0 0 0.946317 0 2.17241 0 0 0.720946 0.847015 0 2.259888 0
50
+ Cd Cd2 1 0.84070441 0.72251869 0.39104488 1 0 1.09253 0 1.769698 0 0 0.903362 0 2.235154 0 0 0.959952 0 2.183456 0 0 0.726184 0.862724 0 2.271357 0
51
+ Cd Cd3 1 0.15929368 0.27748185 0.60895573 1 0 1.092514 0 1.769678 0 0 0.903372 0 2.235096 0 0 0.95996 0 2.183402 0 0 0.726162 0.862728 0 2.271289 0
52
+ H H4 1 0.08638638 0.91253088 0.30530728 1 0 0.108536 0 0.901724 0 0 0.11874 0 0.956697 0 0 0.12149 0 0.954041 0 0 0.132251 0.116598 0 0.958719 0
53
+ H H5 1 0.91360529 0.08747049 0.69468911 1 0 0.108542 0 0.901627 0 0 0.118756 0 0.956609 0 0 0.121506 0 0.953953 0 0 0.132293 0.116618 0 0.958636 0
54
+ H H6 1 0.23162721 0.03346355 0.14804475 1 0 0.109228 0 0.945269 0 0 0.117329 0 1.007041 0 0 0.120758 0 1.005885 0 0 0.108919 0.114675 0 1.008326 0
55
+ H H7 1 0.76837422 0.96653526 0.85195516 1 0 0.109155 0 0.945312 0 0 0.117238 0 1.007106 0 0 0.120665 0 1.005951 0 0 0.108911 0.114587 0 1.008393 0
56
+ H H8 1 0.67776720 0.76901199 0.63776488 1 0 0.090536 0 0.941006 0 0 0.104206 0 0.996949 0 0 0.107367 0 0.995742 0 0 0.100422 0.101881 0 0.998059 0
57
+ H H9 1 0.32223659 0.23099392 0.36222743 1 0 0.090583 0 0.941091 0 0 0.104256 0 0.997015 0 0 0.107417 0 0.995807 0 0 0.100448 0.10192 0 0.998141 0
58
+ H H10 1 0.92121162 0.55450362 0.64715071 1 0 0.089905 0 0.983505 0 0 0.095738 0 1.053097 0 0 0.098495 0 1.050444 0 0 0.101785 0.093497 0 1.055394 0
59
+ H H11 1 0.07878561 0.44549515 0.35284993 1 0 0.089983 0 0.983443 0 0 0.095773 0 1.05309 0 0 0.098531 0 1.050438 0 0 0.101786 0.093553 0 1.055365 0
60
+ H H12 1 0.92683230 0.62454347 0.77690016 1 0 0.104059 0 0.944448 0 0 0.117309 0 0.996967 0 0 0.119977 0 0.99688 0 0 0.110593 0.115209 0 0.997588 0
61
+ H H13 1 0.07317132 0.37545449 0.22309899 1 0 0.104097 0 0.944422 0 0 0.117351 0 0.996932 0 0 0.120022 0 0.996847 0 0 0.110612 0.115247 0 0.997557 0
62
+ H H14 1 0.78087420 0.52747399 0.93985895 1 0 0.104814 0 0.946498 0 0 0.110477 0 1.017474 0 0 0.114512 0 1.01289 0 0 0.109139 0.107542 0 1.020718 0
63
+ H H15 1 0.21912952 0.47253280 0.06013820 1 0 0.104777 0 0.946646 0 0 0.110436 0 1.017612 0 0 0.114471 0 1.013026 0 0 0.109124 0.1075 0 1.020856 0
64
+ H H16 1 0.52385627 0.35375836 0.20491642 1 0 0.088203 0 0.945286 0 0 0.092888 0 1.012515 0 0 0.095922 0 1.011054 0 0 0.11571 0.090612 0 1.013759 0
65
+ H H17 1 0.47613752 0.64624302 0.79508406 1 0 0.088209 0 0.945318 0 0 0.092929 0 1.012498 0 0 0.095964 0 1.011034 0 0 0.115715 0.09065 0 1.013741 0
66
+ H H18 1 0.36661242 0.20234905 0.22274106 1 0 0.082439 0 0.944344 0 0 0.093563 0 1.000645 0 0 0.095707 0 0.999483 0 0 0.120139 0.091844 0 1.001854 0
67
+ H H19 1 0.63338368 0.79765058 0.77726208 1 0 0.082488 0 0.944335 0 0 0.093559 0 1.000712 0 0 0.095701 0 0.99955 0 0 0.120134 0.091843 0 1.001926 0
68
+ H H20 1 0.37265572 0.10281673 0.99838743 1 0 0.09347 0 0.976587 0 0 0.100883 0 1.047319 0 0 0.103941 0 1.044591 0 0 0.105446 0.098859 0 1.048973 0
69
+ H H21 1 0.62735186 0.89717418 0.00161946 1 0 0.093456 0 0.976673 0 0 0.100918 0 1.047346 0 0 0.103977 0 1.044616 0 0 0.105478 0.098894 0 1.048996 0
70
+ H H22 1 0.37313750 0.05598695 0.85300820 1 0 0.116585 0 0.943674 0 0 0.121802 0 1.010404 0 0 0.126143 0 1.007553 0 0 0.109198 0.118809 0 1.012354 0
71
+ H H23 1 0.62688069 0.94400317 0.14700026 1 0 0.116535 0 0.943599 0 0 0.121843 0 1.01026 0 0 0.126185 0 1.007407 0 0 0.109219 0.118851 0 1.012205 0
72
+ H H24 1 0.52468131 0.16742540 0.69963430 1 0 0.109207 0 0.965064 0 0 0.114604 0 1.028389 0 0 0.117729 0 1.025135 0 0 0.122824 0.112176 0 1.030928 0
73
+ H H25 1 0.47532645 0.83256375 0.30037181 1 0 0.109108 0 0.965132 0 0 0.114514 0 1.028462 0 0 0.117631 0 1.025221 0 0 0.122792 0.112086 0 1.031004 0
74
+ H H26 1 0.22495126 0.99240043 0.00286767 1 0 0.097402 0 0.967255 0 0 0.105514 0 1.03708 0 0 0.108664 0 1.033982 0 0 0.108404 0.103246 0 1.039232 0
75
+ H H27 1 0.77504103 0.00759563 0.99713718 1 0 0.097369 0 0.967305 0 0 0.105486 0 1.037113 0 0 0.108642 0 1.033993 0 0 0.108372 0.10319 0 1.03929 0
76
+ H H28 1 0.22349131 0.89987138 0.77506009 1 0 0.088763 0 0.959776 0 0 0.094335 0 1.025346 0 0 0.096372 0 1.024993 0 0 0.117381 0.092692 0 1.025915 0
77
+ H H29 1 0.77651003 0.10012831 0.22494021 1 0 0.088801 0 0.95974 0 0 0.094345 0 1.025342 0 0 0.096381 0 1.024989 0 0 0.117377 0.092701 0 1.025914 0
78
+ H H30 1 0.07183584 0.74341465 0.79489294 1 0 0.080586 0 0.924939 0 0 0.091103 0 0.981054 0 0 0.093751 0 0.979778 0 0 0.119114 0.089062 0 0.98221 0
79
+ H H31 1 0.92816644 0.25658594 0.20510502 1 0 0.080653 0 0.924899 0 0 0.091158 0 0.98102 0 0 0.093805 0 0.979748 0 0 0.119155 0.089113 0 0.98218 0
80
+ H H32 1 0.82097622 0.56359959 0.06177396 1 0 0.103459 0 0.950753 0 0 0.108032 0 1.023261 0 0 0.112094 0 1.018452 0 0 0.108073 0.105293 0 1.026394 0
81
+ H H33 1 0.17903123 0.43639222 0.93822951 1 0 0.10355 0 0.950742 0 0 0.108128 0 1.023223 0 0 0.112191 0 1.018413 0 0 0.108124 0.105381 0 1.026365 0
82
+ H H34 1 0.67921393 0.46277348 0.22694811 1 0 0.119377 0 0.951654 0 0 0.127687 0 1.011153 0 0 0.131519 0 1.009216 0 0 0.111784 0.12498 0 1.012605 0
83
+ H H35 1 0.32079445 0.53721922 0.77305176 1 0 0.119326 0 0.951735 0 0 0.127635 0 1.011231 0 0 0.131467 0 1.009295 0 0 0.111752 0.124935 0 1.012679 0
84
+ H H36 1 0.69494823 0.52307917 0.35700376 1 0 0.114449 0 0.926706 0 0 0.118991 0 0.990701 0 0 0.122257 0 0.98779 0 0 0.127863 0.116474 0 0.992967 0
85
+ H H37 1 0.30505453 0.47691701 0.64299669 1 0 0.114423 0 0.92666 0 0 0.11897 0 0.990655 0 0 0.122258 0 0.987717 0 0 0.12784 0.116453 0 0.99292 0
86
+ H H38 1 0.55433778 0.95672933 0.66005107 1 0 0.102014 0 0.942143 0 0 0.111646 0 1.00375 0 0 0.115719 0 1.000319 0 0 0.104362 0.108621 0 1.006337 0
87
+ H H39 1 0.44566839 0.04327396 0.33994287 1 0 0.10205 0 0.94211 0 0 0.111682 0 1.003711 0 0 0.115754 0 1.000281 0 0 0.104373 0.108637 0 1.006324 0
88
+ H H40 1 0.23616543 0.93809325 0.52904663 1 0 0.121211 0 0.932213 0 0 0.130241 0 0.991226 0 0 0.13511 0 0.986664 0 0 0.109832 0.126748 0 0.994447 0
89
+ H H41 1 0.76382972 0.06191522 0.47095343 1 0 0.121227 0 0.932241 0 0 0.130272 0 0.991253 0 0 0.135138 0 0.986695 0 0 0.10984 0.126778 0 0.994466 0
90
+ C C42 1 0.08510395 0.90163230 0.23972868 1 0 0.166217 0 3.648236 0 0 0.131759 0 3.906924 0 0 0.140277 0 3.923099 0 0 0.071693 0.126267 0 3.895759 0
91
+ C C43 1 0.91488783 0.09836819 0.76026986 1 0 0.166107 0 3.647746 0 0 0.131596 0 3.906512 0 0 0.140115 0 3.922681 0 0 0.07163 0.126103 0 3.895359 0
92
+ C C44 1 0.16636211 0.96777091 0.15212600 1 0 -0.113413 0 3.707569 0 0 -0.126011 0 3.96478 0 0 -0.13349 0 3.986817 0 0 -0.079649 -0.121529 0 3.950258 0
93
+ C C45 1 0.83363074 0.03222959 0.84787491 1 0 -0.112995 0 3.707398 0 0 -0.125563 0 3.964584 0 0 -0.133041 0 3.98662 0 0 -0.079511 -0.121089 0 3.950066 0
94
+ C C46 1 0.51975107 0.74451337 0.57728717 1 0 -0.041942 0 3.702461 0 0 -0.028942 0 3.938008 0 0 -0.029336 0 3.954874 0 0 -0.004393 -0.02892 0 3.92752 0
95
+ C C47 1 0.48024672 0.25548983 0.42271017 1 0 -0.042027 0 3.702422 0 0 -0.028986 0 3.937933 0 0 -0.029384 0 3.954809 0 0 -0.004396 -0.028955 0 3.92744 0
96
+ C C48 1 0.57746504 0.80438194 0.61759557 1 0 -0.103818 0 3.763346 0 0 -0.126061 0 4.021755 0 0 -0.12978 0 4.041396 0 0 -0.09453 -0.123502 0 4.008284 0
97
+ C C49 1 0.42253522 0.19561775 0.38240174 1 0 -0.103823 0 3.76348 0 0 -0.126079 0 4.021879 0 0 -0.129799 0 4.041529 0 0 -0.094504 -0.123508 0 4.008408 0
98
+ C C50 1 0.58336862 0.62278095 0.58127371 1 0 0.683772 0 3.87384 0 0 0.626381 0 4.173673 0 0 0.662811 0 4.16359 0 0 0.209562 0.600675 0 4.180902 0
99
+ C C51 1 0.41663012 0.37722314 0.41872256 1 0 0.683836 0 3.873934 0 0 0.62645 0 4.173738 0 0 0.662879 0 4.163654 0 0 0.209597 0.600732 0 4.180977 0
100
+ C C52 1 0.85762369 0.51601625 0.71859678 1 0 0.150267 0 3.666658 0 0 0.11689 0 3.923835 0 0 0.12448 0 3.941149 0 0 0.056776 0.111857 0 3.912316 0
101
+ C C53 1 0.14238557 0.48397823 0.28140368 1 0 0.15018 0 3.666865 0 0 0.116809 0 3.924087 0 0 0.124395 0 3.941407 0 0 0.056748 0.11176 0 3.912562 0
102
+ C C54 1 0.86059766 0.55454637 0.79147465 1 0 -0.119236 0 3.731872 0 0 -0.130973 0 3.986559 0 0 -0.138492 0 4.008971 0 0 -0.080836 -0.126687 0 3.972145 0
103
+ C C55 1 0.13941369 0.44544813 0.20852544 1 0 -0.119335 0 3.731755 0 0 -0.131071 0 3.98644 0 0 -0.138594 0 4.008854 0 0 -0.080899 -0.126777 0 3.972028 0
104
+ C C56 1 0.78030577 0.50142907 0.88103826 1 0 -0.030456 0 3.700261 0 0 -0.060862 0 3.959405 0 0 -0.057637 0 3.976995 0 0 -0.064042 -0.062576 0 3.947716 0
105
+ C C57 1 0.21970309 0.49856894 0.11895805 1 0 -0.030329 0 3.700194 0 0 -0.060713 0 3.959287 0 0 -0.057475 0 3.976893 0 0 -0.063958 -0.062434 0 3.947598 0
106
+ C C58 1 0.69499401 0.41210675 0.89638984 1 0 -0.047255 0 3.750402 0 0 -0.037753 0 3.988091 0 0 -0.04265 0 4.012291 0 0 -0.002151 -0.035 0 3.972412 0
107
+ C C59 1 0.30500064 0.58789642 0.10360869 1 0 -0.047421 0 3.750467 0 0 -0.0379 0 3.988157 0 0 -0.042861 0 4.012408 0 0 -0.002251 -0.035144 0 3.972468 0
108
+ C C60 1 0.60674469 0.35364492 0.98844556 1 0 0.127907 0 3.769346 0 0 0.123512 0 4.018606 0 0 0.126318 0 4.039558 0 0 0.116623 0.12155 0 4.004638 0
109
+ C C61 1 0.39324767 0.64635998 0.01155348 1 0 0.127887 0 3.769255 0 0 0.123408 0 4.018591 0 0 0.126285 0 4.039478 0 0 0.116614 0.121448 0 4.004614 0
110
+ C C62 1 0.52429446 0.32984603 0.14457057 1 0 0.07696 0 3.70776 0 0 0.053794 0 3.97139 0 0 0.055504 0 3.989158 0 0 0.05406 0.052795 0 3.959223 0
111
+ C C63 1 0.47570412 0.67015010 0.85543253 1 0 0.076913 0 3.707924 0 0 0.053751 0 3.971512 0 0 0.055458 0 3.989287 0 0 0.054095 0.052759 0 3.959342 0
112
+ C C64 1 0.43658128 0.24441579 0.15496848 1 0 0.080453 0 3.722176 0 0 0.055902 0 3.98098 0 0 0.057938 0 3.99873 0 0 0.056599 0.054529 0 3.968983 0
113
+ C C65 1 0.56341693 0.75558386 0.84503492 1 0 0.080345 0 3.722284 0 0 0.05579 0 3.981139 0 0 0.057828 0 3.998889 0 0 0.056544 0.054408 0 3.969157 0
114
+ C C66 1 0.52020103 0.26630253 0.99961920 1 0 0.133354 0 3.766158 0 0 0.129519 0 4.010582 0 0 0.132525 0 4.031087 0 0 0.120154 0.12706 0 3.996808 0
115
+ C C67 1 0.47979964 0.73370334 0.00037875 1 0 0.133363 0 3.766095 0 0 0.129618 0 4.01048 0 0 0.13261 0 4.030971 0 0 0.120189 0.127171 0 3.99669 0
116
+ C C68 1 0.51995134 0.23443906 0.91980695 1 0 -0.042949 0 3.769152 0 0 -0.029636 0 3.999015 0 0 -0.035189 0 4.024468 0 0 -0.001719 -0.0261 0 3.982638 0
117
+ C C69 1 0.48005430 0.76555979 0.08019349 1 0 -0.042843 0 3.769069 0 0 -0.029617 0 3.999011 0 0 -0.035173 0 4.024472 0 0 -0.001659 -0.026082 0 3.982629 0
118
+ C C70 1 0.43620326 0.14731569 0.92877171 1 0 -0.040524 0 3.705207 0 0 -0.068769 0 3.957041 0 0 -0.066414 0 3.976232 0 0 -0.067134 -0.069949 0 3.94433 0
119
+ C C71 1 0.56380830 0.85267703 0.07123078 1 0 -0.040609 0 3.705182 0 0 -0.068895 0 3.95707 0 0 -0.066544 0 3.976269 0 0 -0.067246 -0.070077 0 3.944359 0
120
+ C C72 1 0.43707826 0.12175877 0.85023616 1 0 -0.103355 0 3.689581 0 0 -0.116436 0 3.944873 0 0 -0.123167 0 3.964895 0 0 -0.076664 -0.11232 0 3.931797 0
121
+ C C73 1 0.56293284 0.87823836 0.14976765 1 0 -0.103275 0 3.689251 0 0 -0.11644 0 3.944562 0 0 -0.123171 0 3.964587 0 0 -0.076656 -0.112326 0 3.931489 0
122
+ C C74 1 0.52219744 0.18449346 0.76315316 1 0 0.166442 0 3.628173 0 0 0.134202 0 3.877235 0 0 0.142753 0 3.893068 0 0 0.067745 0.128556 0 3.866678 0
123
+ C C75 1 0.47781297 0.81550014 0.23684864 1 0 0.166583 0 3.628313 0 0 0.134321 0 3.877389 0 0 0.142878 0 3.893227 0 0 0.067818 0.128679 0 3.866834 0
124
+ C C76 1 0.60422421 0.29195425 0.83008704 1 0 0.147995 0 3.753612 0 0 0.136897 0 3.995086 0 0 0.14248 0 4.016655 0 0 0.123204 0.133258 0 3.980633 0
125
+ C C77 1 0.39577160 0.70804803 0.16991345 1 0 0.147905 0 3.753822 0 0 0.136838 0 3.995288 0 0 0.142425 0 4.016852 0 0 0.123149 0.133194 0 3.980835 0
126
+ C C78 1 0.69507095 0.38097088 0.81832403 1 0 0.149796 0 3.734882 0 0 0.140615 0 3.978055 0 0 0.146699 0 3.997904 0 0 0.12281 0.136352 0 3.965 0
127
+ C C79 1 0.30492304 0.61903846 0.18167470 1 0 0.149968 0 3.73481 0 0 0.140774 0 3.97797 0 0 0.146872 0 3.997825 0 0 0.1229 0.13652 0 3.964906 0
128
+ C C80 1 0.16351220 0.94558748 0.07265032 1 0 -0.035045 0 3.693316 0 0 -0.066612 0 3.953278 0 0 -0.063168 0 3.971069 0 0 -0.067284 -0.068488 0 3.941167 0
129
+ C C81 1 0.83647656 0.05441209 0.92735348 1 0 -0.03531 0 3.693565 0 0 -0.066852 0 3.953468 0 0 -0.063412 0 3.971281 0 0 -0.067341 -0.068701 0 3.941365 0
130
+ C C82 1 0.08000851 0.85875605 0.08079570 1 0 -0.040139 0 3.758532 0 0 -0.031236 0 3.998261 0 0 -0.036073 0 4.021801 0 0 -0.001931 -0.028262 0 3.98276 0
131
+ C C83 1 0.91998158 0.14124088 0.91920800 1 0 -0.040139 0 3.758543 0 0 -0.031267 0 3.998262 0 0 -0.036109 0 4.021804 0 0 -0.001989 -0.028288 0 3.982751 0
132
+ C C84 1 0.07760515 0.82885051 0.00035518 1 0 0.119922 0 3.782215 0 0 0.115445 0 4.032993 0 0 0.118118 0 4.054771 0 0 0.116387 0.113456 0 4.018563 0
133
+ C C85 1 0.92238865 0.17115088 0.99964529 1 0 0.119934 0 3.782176 0 0 0.115493 0 4.032901 0 0 0.118167 0 4.054681 0 0 0.116446 0.113506 0 4.018468 0
134
+ C C86 1 0.15678529 0.85495473 0.84369988 1 0 0.087567 0 3.694227 0 0 0.063339 0 3.955037 0 0 0.06586 0 3.972555 0 0 0.058008 0.061564 0 3.943383 0
135
+ C C87 1 0.84321203 0.14504316 0.15630038 1 0 0.087524 0 3.694186 0 0 0.063317 0 3.954991 0 0 0.06584 0 3.972509 0 0 0.058008 0.061538 0 3.943342 0
136
+ C C88 1 0.07163952 0.76715350 0.85530963 1 0 0.076343 0 3.717166 0 0 0.052865 0 3.977343 0 0 0.054697 0 3.994338 0 0 0.056364 0.05165 0 3.965764 0
137
+ C C89 1 0.92836209 0.23284354 0.14469012 1 0 0.076281 0 3.717181 0 0 0.052812 0 3.977348 0 0 0.054645 0 3.994343 0 0 0.056348 0.051606 0 3.965762 0
138
+ C C90 1 0.99214207 0.74018471 0.01215716 1 0 0.127064 0 3.758909 0 0 0.123437 0 4.005061 0 0 0.12571 0 4.02689 0 0 0.118577 0.121605 0 3.990463 0
139
+ C C91 1 0.00785485 0.25981672 0.98784022 1 0 0.127078 0 3.758855 0 0 0.123433 0 4.004958 0 0 0.125706 0 4.026785 0 0 0.118598 0.12159 0 3.990369 0
140
+ C C92 1 0.90738966 0.67880013 0.10511050 1 0 -0.045908 0 3.756822 0 0 -0.03139 0 3.986456 0 0 -0.036785 0 4.012565 0 0 -0.000641 -0.028254 0 3.969525 0
141
+ C C93 1 0.09260633 0.32120039 0.89488921 1 0 -0.045987 0 3.757063 0 0 -0.031409 0 3.986569 0 0 -0.036805 0 4.012677 0 0 -0.000702 -0.02827 0 3.969639 0
142
+ C C94 1 0.82366633 0.58809997 0.12095699 1 0 -0.028072 0 3.685774 0 0 -0.056813 0 3.940039 0 0 -0.054198 0 3.957968 0 0 -0.060128 -0.0582 0 3.928356 0
143
+ C C95 1 0.17633547 0.41189531 0.87904262 1 0 -0.028229 0 3.685847 0 0 -0.056997 0 3.940104 0 0 -0.054383 0 3.958033 0 0 -0.060159 -0.058378 0 3.928437 0
144
+ C C96 1 0.74765009 0.53163285 0.21114746 1 0 -0.099164 0 3.686656 0 0 -0.112432 0 3.939584 0 0 -0.11914 0 3.959913 0 0 -0.07378 -0.108236 0 3.926391 0
145
+ C C97 1 0.25235591 0.46836248 0.78885141 1 0 -0.099054 0 3.686754 0 0 -0.112326 0 3.939694 0 0 -0.119034 0 3.960029 0 0 -0.073773 -0.108139 0 3.926501 0
146
+ C C98 1 0.75503598 0.56611650 0.28532067 1 0 0.170322 0 3.617643 0 0 0.137462 0 3.871205 0 0 0.146276 0 3.886981 0 0 0.072654 0.131649 0 3.860485 0
147
+ C C99 1 0.24496488 0.43387789 0.71468191 1 0 0.170368 0 3.617676 0 0 0.137538 0 3.87125 0 0 0.146336 0 3.88702 0 0 0.072757 0.131718 0 3.860532 0
148
+ C C100 1 0.91036578 0.70754387 0.18369111 1 0 0.141523 0 3.74794 0 0 0.130307 0 3.99035 0 0 0.135461 0 4.012953 0 0 0.120007 0.127066 0 3.97468 0
149
+ C C101 1 0.08962745 0.29245309 0.81631204 1 0 0.141446 0 3.748196 0 0 0.130285 0 3.990512 0 0 0.135444 0 4.013104 0 0 0.12004 0.127049 0 3.97484 0
150
+ C C102 1 0.99904155 0.79852046 0.17110063 1 0 0.148925 0 3.75331 0 0 0.13885 0 3.997658 0 0 0.144793 0 4.018063 0 0 0.122509 0.134792 0 3.983939 0
151
+ C C103 1 0.00095349 0.20147917 0.82890015 1 0 0.149123 0 3.753299 0 0 0.139035 0 3.997629 0 0 0.144978 0 4.018035 0 0 0.12264 0.134972 0 3.983916 0
152
+ C C104 1 0.30427314 0.06302218 0.61728932 1 0 0.608886 0 3.973623 0 0 0.561562 0 4.266095 0 0 0.594976 0 4.262041 0 0 0.177896 0.539053 0 4.26768 0
153
+ C C105 1 0.69573192 0.93698196 0.38270965 1 0 0.608805 0 3.973774 0 0 0.561456 0 4.266256 0 0 0.594846 0 4.262203 0 0 0.17782 0.538943 0 4.267846 0
154
+ C C106 1 0.34796636 0.74731892 0.48287706 1 0 0.62734 0 3.954758 0 0 0.579178 0 4.246314 0 0 0.61299 0 4.241239 0 0 0.186226 0.556464 0 4.248404 0
155
+ C C107 1 0.65203746 0.25268698 0.51712161 1 0 0.627169 0 3.955009 0 0 0.579024 0 4.246552 0 0 0.612836 0 4.24148 0 0 0.186218 0.556316 0 4.248636 0
156
+ C C108 1 0.38094800 0.95262069 0.60382639 1 0 -0.077778 0 3.79292 0 0 -0.052113 0 4.02676 0 0 -0.060994 0 4.050387 0 0 -0.026985 -0.046615 0 4.010959 0
157
+ C C109 1 0.61905561 0.04738698 0.39616861 1 0 -0.07774 0 3.792989 0 0 -0.052023 0 4.02679 0 0 -0.060822 0 4.050302 0 0 -0.026918 -0.046517 0 4.010973 0
158
+ C C110 1 0.50898374 0.90776087 0.63083404 1 0 -0.065097 0 3.742734 0 0 -0.092972 0 4.000389 0 0 -0.090912 0 4.018755 0 0 -0.083832 -0.093882 0 3.987756 0
159
+ C C111 1 0.49101749 0.09223971 0.36916347 1 0 -0.065143 0 3.742788 0 0 -0.093022 0 4.000415 0 0 -0.090986 0 4.018762 0 0 -0.083883 -0.093922 0 3.987783 0
160
+ C C112 1 0.39841498 0.79553355 0.54216216 1 0 -0.070162 0 3.735869 0 0 -0.054454 0 3.969902 0 0 -0.062109 0 3.99128 0 0 -0.01605 -0.049856 0 3.95577 0
161
+ C C113 1 0.60158661 0.20447322 0.45783156 1 0 -0.070041 0 3.735817 0 0 -0.054386 0 3.969917 0 0 -0.062046 0 3.991306 0 0 -0.016064 -0.049795 0 3.955789 0
162
+ C C114 1 0.32963140 0.89825437 0.55669305 1 0 -0.067542 0 3.70914 0 0 -0.103251 0 3.956258 0 0 -0.100658 0 3.973888 0 0 -0.077522 -0.104485 0 3.944188 0
163
+ C C115 1 0.67037400 0.10175598 0.44329641 1 0 -0.067651 0 3.709345 0 0 -0.103406 0 3.956518 0 0 -0.100831 0 3.974126 0 0 -0.0776 -0.104632 0 3.944442 0
164
+ N N116 1 0.77751068 0.43161512 0.73199545 1 0 -0.336214 0 3.225554 0 0 -0.273441 0 3.491871 0 0 -0.291955 0 3.510736 0 0 -0.312823 -0.260528 0 3.479076 0
165
+ N N117 1 0.22248550 0.56838364 0.26800475 1 0 -0.336267 0 3.225599 0 0 -0.273482 0 3.491912 0 0 -0.291993 0 3.510774 0 0 -0.312849 -0.260581 0 3.479136 0
166
+ N N118 1 0.60312158 0.26634460 0.75399452 1 0 -0.339014 0 3.24627 0 0 -0.26945 0 3.507853 0 0 -0.289037 0 3.526483 0 0 -0.316038 -0.25589 0 3.494644 0
167
+ N N119 1 0.39688405 0.73365425 0.24600464 1 0 -0.339077 0 3.246454 0 0 -0.269506 0 3.508015 0 0 -0.289092 0 3.526639 0 0 -0.316071 -0.255948 0 3.494809 0
168
+ N N120 1 0.60826917 0.38455539 0.06218044 1 0 -0.294237 0 3.043606 0 0 -0.267479 0 3.312391 0 0 -0.27503 0 3.327995 0 0 -0.30114 -0.261999 0 3.301462 0
169
+ N N121 1 0.39173112 0.61544429 0.93782132 1 0 -0.294101 0 3.043837 0 0 -0.267329 0 3.312653 0 0 -0.274898 0 3.328242 0 0 -0.301085 -0.261854 0 3.301728 0
170
+ N N122 1 0.43429264 0.21232561 0.08380312 1 0 -0.293477 0 3.045042 0 0 -0.262315 0 3.307383 0 0 -0.269569 0 3.321211 0 0 -0.29958 -0.256918 0 3.297538 0
171
+ N N123 1 0.56570783 0.78767231 0.91619721 1 0 -0.293417 0 3.045246 0 0 -0.262247 0 3.307543 0 0 -0.269503 0 3.321374 0 0 -0.299586 -0.256855 0 3.297705 0
172
+ N N124 1 0.00378044 0.82081412 0.24787084 1 0 -0.340321 0 3.24211 0 0 -0.276963 0 3.512092 0 0 -0.295868 0 3.530158 0 0 -0.315184 -0.263921 0 3.499679 0
173
+ N N125 1 0.99621527 0.17918905 0.75213068 1 0 -0.340357 0 3.241847 0 0 -0.276991 0 3.511855 0 0 -0.295894 0 3.529917 0 0 -0.315245 -0.263949 0 3.499445 0
174
+ N N126 1 0.83462554 0.65130055 0.27166426 1 0 -0.349316 0 3.225994 0 0 -0.278004 0 3.491994 0 0 -0.298478 0 3.510497 0 0 -0.312523 -0.263353 0 3.47873 0
175
+ N N127 1 0.16536856 0.34869818 0.72833949 1 0 -0.349256 0 3.226029 0 0 -0.278043 0 3.492091 0 0 -0.298522 0 3.510604 0 0 -0.312594 -0.263385 0 3.478816 0
176
+ N N128 1 0.16025150 0.88545702 0.91554385 1 0 -0.287273 0 3.044282 0 0 -0.25958 0 3.315178 0 0 -0.267321 0 3.330586 0 0 -0.297086 -0.254057 0 3.304652 0
177
+ N N129 1 0.83974469 0.11454174 0.08445699 1 0 -0.287296 0 3.044364 0 0 -0.25962 0 3.315258 0 0 -0.267366 0 3.330672 0 0 -0.297162 -0.254095 0 3.304726 0
178
+ N N130 1 0.99032456 0.70995360 0.93810289 1 0 -0.290789 0 3.032663 0 0 -0.261633 0 3.297116 0 0 -0.268958 0 3.31154 0 0 -0.298633 -0.256105 0 3.286694 0
179
+ N N131 1 0.00967505 0.29004255 0.06189748 1 0 -0.290766 0 3.032687 0 0 -0.261611 0 3.297127 0 0 -0.268937 0 3.31155 0 0 -0.298652 -0.256081 0 3.286698 0
180
+ Cl Cl132 1 0.96942238 0.35824574 0.51421870 1 0 -0.566486 0 1.076823 0 0 -0.498255 0 1.379372 0 0 -0.518941 0 1.35162 0 0 -0.289629 -0.48298 0 1.399235 0
181
+ Cl Cl133 1 0.03057017 0.64175740 0.48577957 1 0 -0.566424 0 1.076818 0 0 -0.498214 0 1.37939 0 0 -0.518897 0 1.351637 0 0 -0.289618 -0.482935 0 1.399246 0
182
+ O O134 1 0.68900962 0.60477386 0.51758483 1 0 -0.658865 0 2.057816 0 0 -0.573135 0 2.325285 0 0 -0.607125 0 2.311429 0 0 -0.331417 -0.548936 0 2.335243 0
183
+ O O135 1 0.31099256 0.39522761 0.48241225 1 0 -0.658886 0 2.058012 0 0 -0.573161 0 2.325446 0 0 -0.607144 0 2.311588 0 0 -0.331437 -0.548953 0 2.3354 0
184
+ O O136 1 0.53569318 0.53955788 0.65532934 1 0 -0.616247 0 1.961832 0 0 -0.562981 0 2.204212 0 0 -0.591498 0 2.197333 0 0 -0.312025 -0.542544 0 2.208378 0
185
+ O O137 1 0.46430364 0.46044443 0.34466652 1 0 -0.616267 0 1.961804 0 0 -0.562996 0 2.204154 0 0 -0.591512 0 2.19727 0 0 -0.312037 -0.542555 0 2.208322 0
186
+ O O138 1 0.38117641 0.63671702 0.49577752 1 0 -0.631802 0 1.985606 0 0 -0.560785 0 2.225647 0 0 -0.591263 0 2.216213 0 0 -0.334158 -0.538266 0 2.230941 0
187
+ O O139 1 0.61882108 0.36328883 0.50421655 1 0 -0.631844 0 1.985671 0 0 -0.560819 0 2.225712 0 0 -0.591264 0 2.216213 0 0 -0.334195 -0.538302 0 2.231005 0
188
+ O O140 1 0.28177662 0.81613509 0.42258501 1 0 -0.62895 0 1.917782 0 0 -0.582242 0 2.139962 0 0 -0.607521 0 2.131629 0 0 -0.336684 -0.564099 0 2.144658 0
189
+ O O141 1 0.71822140 0.18387604 0.57741631 1 0 -0.628787 0 1.918019 0 0 -0.582079 0 2.140187 0 0 -0.60738 0 2.131891 0 0 -0.33663 -0.563936 0 2.144882 0
190
+ O O142 1 0.19692677 0.10472320 0.58059718 1 0 -0.638622 0 1.976408 0 0 -0.574715 0 2.213671 0 0 -0.60443 0 2.205298 0 0 -0.343083 -0.553743 0 2.218474 0
191
+ O O143 1 0.80307751 0.89527829 0.41939953 1 0 -0.638551 0 1.976396 0 0 -0.574635 0 2.213672 0 0 -0.604352 0 2.205305 0 0 -0.343047 -0.553663 0 2.218474 0
192
+ O O144 1 0.34682904 0.11150302 0.66289509 1 0 -0.642679 0 1.915348 0 0 -0.591197 0 2.154669 0 0 -0.617302 0 2.145901 0 0 -0.338947 -0.57258 0 2.159723 0
193
+ O O145 1 0.65316974 0.88850106 0.33710691 1 0 -0.642653 0 1.91543 0 0 -0.591172 0 2.154788 0 0 -0.617282 0 2.146031 0 0 -0.338919 -0.57255 0 2.159835 0
qmof_database/relaxed_structures/qmof-380313c.cif ADDED
@@ -0,0 +1,243 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH4C6(N3O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.17796745
5
+ _cell_length_b 17.61753428
6
+ _cell_length_c 17.61754385
7
+ _cell_angle_alpha 78.80079615
8
+ _cell_angle_beta 71.51587683
9
+ _cell_angle_gamma 71.51582174
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH4C6(N3O2)2
12
+ _chemical_formula_sum 'Zn10 H40 C60 N60 O40'
13
+ _cell_volume 3103.68286216
14
+ _cell_formula_units_Z 10
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 0.65461032 0.32273682 0.92824466 1 1.249764 0 0.731515 0.695443 0 2.467393 0
35
+ Zn Zn1 1 0.09449478 0.92821669 0.32268082 1 1.250076 0 0.730889 0.69519 0 2.466479 0
36
+ Zn Zn2 1 0.84538913 0.57175749 0.17726398 1 1.249649 0 0.731491 0.695385 0 2.467456 0
37
+ Zn Zn3 1 0.40550620 0.17731963 0.57178338 1 1.250222 0 0.730855 0.69514 0 2.466446 0
38
+ Zn Zn4 1 0.34538754 0.67726679 0.07175672 1 1.249769 0 0.731543 0.695516 0 2.467301 0
39
+ Zn Zn5 1 0.90550483 0.07178512 0.67732113 1 1.250069 0 0.730864 0.695115 0 2.466499 0
40
+ Zn Zn6 1 0.15461156 0.42824190 0.82273596 1 1.249732 0 0.731497 0.69543 0 2.467396 0
41
+ Zn Zn7 1 0.59449571 0.82267915 0.42821586 1 1.250068 0 0.7309 0.695205 0 2.466452 0
42
+ Zn Zn8 1 0.75000060 0.24999301 0.25000772 1 1.260217 0 0.725974 0.690689 0 2.485403 0
43
+ Zn Zn9 1 0.24999861 0.75000758 0.74999227 1 1.260248 0 0.725966 0.690675 0 2.485423 0
44
+ H H10 1 0.74442981 0.10311420 0.16336581 1 0.150947 0 0.125634 0.123521 0 0.999812 0
45
+ H H11 1 0.68707958 0.13715911 0.01551590 1 0.126686 0 0.124534 0.117621 0 0.997386 0
46
+ H H12 1 0.87548073 0.34277369 0.76835566 1 0.12704 0 0.122474 0.117314 0 1.01172 0
47
+ H H13 1 0.88123957 0.55290459 0.83098774 1 0.083927 0 0.120436 0.111269 0 0.994783 0
48
+ H H14 1 0.64951149 0.50567966 0.88334757 1 0.164128 0 0.117343 0.11343 0 1.034973 0
49
+ H H15 1 0.98885345 0.16338182 0.10310840 1 0.151279 0 0.126161 0.124939 0 0.998915 0
50
+ H H16 1 0.16003546 0.01554869 0.13712872 1 0.136736 0 0.124064 0.117262 0 0.996726 0
51
+ H H17 1 0.01345684 0.76821781 0.34265927 1 0.149903 0 0.122104 0.116167 0 1.013101 0
52
+ H H18 1 0.73512539 0.83096856 0.55299643 1 0.106216 0 0.120683 0.111811 0 0.99464 0
53
+ H H19 1 0.96173038 0.88332920 0.50567067 1 0.162622 0 0.118606 0.114953 0 1.034525 0
54
+ H H20 1 0.75557006 0.33663560 0.39688611 1 0.151218 0 0.125626 0.123515 0 0.999838 0
55
+ H H21 1 0.81291841 0.48448635 0.36284150 1 0.126659 0 0.124496 0.117531 0 0.997447 0
56
+ H H22 1 0.62453145 0.73165200 0.15721988 1 0.127053 0 0.1225 0.117329 0 1.011682 0
57
+ H H23 1 0.61875938 0.66901321 0.94709625 1 0.083911 0 0.120434 0.111233 0 0.994812 0
58
+ H H24 1 0.85048684 0.61665436 0.99432174 1 0.164132 0 0.117361 0.11347 0 1.034894 0
59
+ H H25 1 0.51114919 0.39689329 0.33661763 1 0.151066 0 0.126145 0.124921 0 0.998904 0
60
+ H H26 1 0.33996353 0.36287507 0.48444917 1 0.136666 0 0.124143 0.117253 0 0.996756 0
61
+ H H27 1 0.48654373 0.15733606 0.73178699 1 0.149828 0 0.122112 0.116205 0 1.013068 0
62
+ H H28 1 0.76487606 0.94700310 0.66903350 1 0.10622 0 0.120677 0.111806 0 0.994549 0
63
+ H H29 1 0.53827346 0.99432835 0.61666962 1 0.162888 0 0.118623 0.114957 0 1.034553 0
64
+ H H30 1 0.25556846 0.89688640 0.83663324 1 0.151181 0 0.125639 0.123523 0 0.999802 0
65
+ H H31 1 0.31291627 0.86284268 0.98448397 1 0.12662 0 0.124513 0.117573 0 0.99741 0
66
+ H H32 1 0.12452613 0.65722451 0.23164952 1 0.126937 0 0.122501 0.117343 0 1.011708 0
67
+ H H33 1 0.11876410 0.44709661 0.16901068 1 0.083962 0 0.120454 0.111257 0 0.994811 0
68
+ H H34 1 0.35048920 0.49432395 0.11665324 1 0.164091 0 0.117333 0.113458 0 1.034928 0
69
+ H H35 1 0.01114603 0.83661817 0.89689222 1 0.151266 0 0.12615 0.124945 0 0.998926 0
70
+ H H36 1 0.83996119 0.98445131 0.86287304 1 0.136675 0 0.12412 0.117343 0 0.996676 0
71
+ H H37 1 0.98655407 0.23177979 0.65734749 1 0.149905 0 0.122086 0.116093 0 1.013053 0
72
+ H H38 1 0.26487436 0.16903083 0.44700369 1 0.10619 0 0.120689 0.111797 0 0.994623 0
73
+ H H39 1 0.03826910 0.11667079 0.49432939 1 0.162624 0 0.118613 0.114971 0 1.034523 0
74
+ H H40 1 0.24443373 0.66336320 0.60311559 1 0.151238 0 0.125635 0.123524 0 0.999849 0
75
+ H H41 1 0.18708295 0.51551364 0.63715932 1 0.126591 0 0.124507 0.117545 0 0.997432 0
76
+ H H42 1 0.37547167 0.26834618 0.84277924 1 0.126842 0 0.1225 0.117296 0 1.011757 0
77
+ H H43 1 0.38123660 0.33098619 0.05290576 1 0.083897 0 0.120448 0.111292 0 0.9948 0
78
+ H H44 1 0.14951062 0.38334383 0.00567851 1 0.164083 0 0.117353 0.11345 0 1.034933 0
79
+ H H45 1 0.48885002 0.60310730 0.66338293 1 0.151169 0 0.126142 0.124923 0 0.998922 0
80
+ H H46 1 0.66003569 0.63712553 0.51555083 1 0.13661 0 0.124062 0.117222 0 0.996695 0
81
+ H H47 1 0.51346007 0.84266273 0.26821188 1 0.149865 0 0.122085 0.11616 0 1.01313 0
82
+ H H48 1 0.23512476 0.05299810 0.33097060 1 0.106562 0 0.120673 0.11178 0 0.994707 0
83
+ H H49 1 0.46173168 0.00567164 0.38333045 1 0.16257 0 0.118626 0.114987 0 1.034484 0
84
+ C C50 1 0.71034418 0.16075497 0.13042060 1 0.374566 0 0.025367 0.012188 0 3.894343 0
85
+ C C51 1 0.68170140 0.17775549 0.05620938 1 0.487845 0 0.025215 0.023995 0 3.899097 0
86
+ C C52 1 0.64682911 0.28862325 0.10295427 1 1.380459 0 0.285339 0.258206 0 4.039057 0
87
+ C C53 1 0.85342774 0.28691634 0.76930619 1 0.401762 0 0.018597 0.015495 0 3.901317 0
88
+ C C54 1 0.90804930 0.37042493 0.90430771 1 1.339767 0 0.286096 0.253884 0 4.02993 0
89
+ C C55 1 0.86442277 0.49518907 0.85829010 1 0.453924 0 0.014446 0.000291 0 3.936249 0
90
+ C C56 1 0.74904019 0.47162887 0.88350862 1 0.419333 0 0.020158 0.019042 0 3.903022 0
91
+ C C57 1 0.99829744 0.13043818 0.16074645 1 0.403233 0 0.02375 0.009284 0 3.894281 0
92
+ C C58 1 0.08421677 0.05625549 0.17774129 1 0.472076 0 0.026816 0.026555 0 3.89887 0
93
+ C C59 1 0.96154359 0.10293500 0.28861377 1 1.376762 0 0.286314 0.259471 0 4.041747 0
94
+ C C60 1 0.09041235 0.76921022 0.28682552 1 0.447325 0 0.018163 0.017602 0 3.90328 0
95
+ C C61 1 0.81731538 0.90421904 0.37048356 1 1.349482 0 0.285875 0.252449 0 4.026785 0
96
+ C C62 1 0.78232633 0.85822746 0.49525228 1 0.391078 0 0.016801 0.003888 0 3.930975 0
97
+ C C63 1 0.89607390 0.88343521 0.47163489 1 0.447396 0 0.017172 0.014236 0 3.906847 0
98
+ C C64 1 0.78965477 0.36958074 0.33924516 1 0.374464 0 0.025314 0.012108 0 3.894453 0
99
+ C C65 1 0.81829524 0.44379327 0.32224610 1 0.487609 0 0.025287 0.024157 0 3.899092 0
100
+ C C66 1 0.85316872 0.39704826 0.21137777 1 1.379545 0 0.285369 0.258214 0 4.039223 0
101
+ C C67 1 0.64658264 0.73070191 0.21307739 1 0.402202 0 0.018651 0.015617 0 3.901367 0
102
+ C C68 1 0.59194696 0.59569424 0.12957421 1 1.339978 0 0.286093 0.253887 0 4.03002 0
103
+ C C69 1 0.63557651 0.64171226 0.00481059 1 0.454113 0 0.014461 0.000401 0 3.936194 0
104
+ C C70 1 0.75095714 0.61649455 0.02837281 1 0.419389 0 0.020057 0.018897 0 3.903064 0
105
+ C C71 1 0.50170465 0.33925643 0.36956158 1 0.403645 0 0.023737 0.009295 0 3.894217 0
106
+ C C72 1 0.41578369 0.32226258 0.44374294 1 0.472048 0 0.026725 0.026537 0 3.898841 0
107
+ C C73 1 0.53845838 0.21138837 0.39706580 1 1.376651 0 0.28629 0.259318 0 4.04174 0
108
+ C C74 1 0.40958916 0.21317212 0.73079172 1 0.447574 0 0.018172 0.017531 0 3.903386 0
109
+ C C75 1 0.68268433 0.12951775 0.59578081 1 1.348981 0 0.285861 0.25238 0 4.026782 0
110
+ C C76 1 0.71767341 0.00475001 0.64177407 1 0.391098 0 0.016766 0.00383 0 3.931042 0
111
+ C C77 1 0.60392813 0.02836401 0.61656404 1 0.446912 0 0.017134 0.014213 0 3.906844 0
112
+ C C78 1 0.28965409 0.83924562 0.86957901 1 0.374401 0 0.025394 0.012244 0 3.894275 0
113
+ C C79 1 0.31829445 0.82224631 0.94379105 1 0.487761 0 0.025212 0.024021 0 3.899037 0
114
+ C C80 1 0.35317010 0.71137735 0.89704515 1 1.38003 0 0.285323 0.258186 0 4.039134 0
115
+ C C81 1 0.14657765 0.71308306 0.23069848 1 0.403276 0 0.018623 0.015586 0 3.901466 0
116
+ C C82 1 0.09194707 0.62957567 0.09569455 1 1.339786 0 0.286075 0.2539 0 4.030017 0
117
+ C C83 1 0.13557832 0.50481152 0.14171009 1 0.4539 0 0.014483 0.000459 0 3.936218 0
118
+ C C84 1 0.25095915 0.52837354 0.11649383 1 0.41942 0 0.02002 0.018758 0 3.903082 0
119
+ C C85 1 0.00170082 0.86956242 0.83925487 1 0.403357 0 0.023747 0.009292 0 3.894277 0
120
+ C C86 1 0.91578082 0.94374451 0.82225972 1 0.471656 0 0.026719 0.026407 0 3.898856 0
121
+ C C87 1 0.03845629 0.89706620 0.71138654 1 1.376832 0 0.286353 0.259513 0 4.041747 0
122
+ C C88 1 0.90959694 0.23078677 0.71318054 1 0.447971 0 0.018285 0.017764 0 3.902954 0
123
+ C C89 1 0.18268680 0.09577914 0.62951517 1 1.349556 0 0.285872 0.25247 0 4.026752 0
124
+ C C90 1 0.21767396 0.14177073 0.50474797 1 0.39109 0 0.016818 0.003984 0 3.930984 0
125
+ C C91 1 0.10392450 0.11656719 0.52836549 1 0.447409 0 0.017138 0.014148 0 3.906899 0
126
+ C C92 1 0.21034498 0.63041865 0.66075440 1 0.374285 0 0.025275 0.012076 0 3.894242 0
127
+ C C93 1 0.18170450 0.55620613 0.67775686 1 0.487915 0 0.025307 0.024197 0 3.899017 0
128
+ C C94 1 0.14682901 0.60295354 0.78862228 1 1.379464 0 0.285352 0.258181 0 4.039203 0
129
+ C C95 1 0.35342035 0.26929869 0.78692185 1 0.4023 0 0.018658 0.015674 0 3.901347 0
130
+ C C96 1 0.40804888 0.40430756 0.87042622 1 1.339779 0 0.28606 0.253909 0 4.029909 0
131
+ C C97 1 0.36442136 0.35828714 0.99518991 1 0.454 0 0.014443 0.000256 0 3.936197 0
132
+ C C98 1 0.24903884 0.38350484 0.97162863 1 0.419471 0 0.020139 0.019107 0 3.902876 0
133
+ C C99 1 0.49829523 0.66074477 0.63043930 1 0.403555 0 0.023744 0.009227 0 3.894301 0
134
+ C C100 1 0.58421526 0.67773862 0.55625699 1 0.472157 0 0.02681 0.026649 0 3.89876 0
135
+ C C101 1 0.46154151 0.78861282 0.60293451 1 1.376834 0 0.286299 0.259382 0 4.041683 0
136
+ C C102 1 0.59041410 0.78682787 0.26920758 1 0.447307 0 0.01816 0.017551 0 3.903477 0
137
+ C C103 1 0.31731502 0.87048465 0.40421880 1 1.349459 0 0.285872 0.252476 0 4.026733 0
138
+ C C104 1 0.28232472 0.99525300 0.35822794 1 0.390739 0 0.016804 0.003925 0 3.930938 0
139
+ C C105 1 0.39607661 0.97163478 0.38343464 1 0.447525 0 0.017172 0.014195 0 3.906762 0
140
+ C C106 1 0.75636305 0.19335375 0.80668710 1 1.327421 0 0.289062 0.264265 0 4.014359 0
141
+ C C107 1 0.24364154 0.80664745 0.19331624 1 1.327408 0 0.28899 0.264092 0 4.014684 0
142
+ C C108 1 0.74364092 0.69331766 0.30664520 1 1.327124 0 0.289029 0.264139 0 4.014561 0
143
+ C C109 1 0.25636112 0.30668293 0.69335479 1 1.327121 0 0.289013 0.264104 0 4.014559 0
144
+ N N110 1 0.68862288 0.23170028 0.15909488 1 -1.222281 0 -0.348841 -0.315222 0 3.56213 0
145
+ N N111 1 0.64191136 0.25902627 0.03905615 1 -1.227701 0 -0.350079 -0.326948 0 3.55824 0
146
+ N N112 1 0.60334652 0.37166033 0.11320519 1 0.279068 0 0.043939 0.462358 0 4.240685 0
147
+ N N113 1 0.75686106 0.26248812 0.82881117 1 -1.197666 0 -0.346192 -0.316418 0 3.557671 0
148
+ N N114 1 0.77774139 0.39214075 0.91194376 1 -1.22516 0 -0.349991 -0.320679 0 3.550678 0
149
+ N N115 1 0.96455709 0.43076748 0.87175503 1 -1.200241 0 -0.35159 -0.317999 0 3.596608 0
150
+ N N116 1 0.97992821 0.29212647 0.92946899 1 0.30692 0 0.045251 0.464771 0 4.275696 0
151
+ N N117 1 0.92046377 0.15906737 0.23171067 1 -1.237754 0 -0.349098 -0.315753 0 3.564028 0
152
+ N N118 1 0.05995071 0.03906607 0.25900082 1 -1.235409 0 -0.350355 -0.328827 0 3.560603 0
153
+ N N119 1 0.91178760 0.11317125 0.37166053 1 0.287291 0 0.041456 0.460559 0 4.242211 0
154
+ N N120 1 0.15186998 0.82874315 0.26244370 1 -1.199449 0 -0.345353 -0.316733 0 3.559076 0
155
+ N N121 1 0.91835252 0.91183925 0.39214304 1 -1.225496 0 -0.349963 -0.319493 0 3.549886 0
156
+ N N122 1 0.73305130 0.87166933 0.43084787 1 -1.210853 0 -0.352168 -0.318738 0 3.591675 0
157
+ N N123 1 0.79855477 0.92940514 0.29218860 1 0.308088 0 0.045153 0.465144 0 4.274655 0
158
+ N N124 1 0.81137489 0.34090657 0.26830051 1 -1.22169 0 -0.348822 -0.315169 0 3.562121 0
159
+ N N125 1 0.85808542 0.46094631 0.24097522 1 -1.227235 0 -0.350085 -0.326947 0 3.558274 0
160
+ N N126 1 0.89665235 0.38679599 0.12834158 1 0.278857 0 0.043978 0.462371 0 4.240955 0
161
+ N N127 1 0.74314426 0.67119455 0.23750955 1 -1.197725 0 -0.346205 -0.31639 0 3.557606 0
162
+ N N128 1 0.72225336 0.58806001 0.10786096 1 -1.225224 0 -0.349936 -0.320672 0 3.550809 0
163
+ N N129 1 0.53543913 0.62824910 0.06923189 1 -1.200286 0 -0.351589 -0.318005 0 3.596605 0
164
+ N N130 1 0.52007006 0.57053383 0.20787453 1 0.306869 0 0.045264 0.464822 0 4.275631 0
165
+ N N131 1 0.57953882 0.26829182 0.34093322 1 -1.238096 0 -0.349058 -0.315632 0 3.563771 0
166
+ N N132 1 0.44004855 0.24100294 0.46093366 1 -1.235094 0 -0.350334 -0.328783 0 3.560608 0
167
+ N N133 1 0.58821349 0.12834148 0.38683146 1 0.287235 0 0.041412 0.460537 0 4.242168 0
168
+ N N134 1 0.34813219 0.23755496 0.67125988 1 -1.199409 0 -0.345364 -0.316679 0 3.559098 0
169
+ N N135 1 0.58164982 0.10785801 0.58816000 1 -1.224723 0 -0.349919 -0.319416 0 3.549778 0
170
+ N N136 1 0.76694863 0.06915264 0.62833247 1 -1.210634 0 -0.352166 -0.318694 0 3.591718 0
171
+ N N137 1 0.70144867 0.20781156 0.57059700 1 0.308138 0 0.045173 0.465185 0 4.274616 0
172
+ N N138 1 0.31137513 0.76830091 0.84090354 1 -1.221891 0 -0.348826 -0.31524 0 3.562159 0
173
+ N N139 1 0.35808664 0.74097492 0.96094397 1 -1.227562 0 -0.350111 -0.326991 0 3.558318 0
174
+ N N140 1 0.39665310 0.62834146 0.88679449 1 0.278966 0 0.044015 0.462419 0 4.24087 0
175
+ N N141 1 0.24314286 0.73751248 0.17119186 1 -1.198798 0 -0.346183 -0.316392 0 3.557602 0
176
+ N N142 1 0.22225418 0.60786166 0.08805888 1 -1.225191 0 -0.349931 -0.320643 0 3.550602 0
177
+ N N143 1 0.03544077 0.56923191 0.12824774 1 -1.200201 0 -0.351551 -0.317986 0 3.596646 0
178
+ N N144 1 0.02007006 0.70787412 0.07053176 1 0.306918 0 0.045258 0.464788 0 4.275773 0
179
+ N N145 1 0.07953517 0.84093383 0.76829040 1 -1.237846 0 -0.349075 -0.315722 0 3.564023 0
180
+ N N146 1 0.94004662 0.96093453 0.74100012 1 -1.235013 0 -0.350346 -0.328825 0 3.560619 0
181
+ N N147 1 0.08821269 0.88683115 0.62833946 1 0.287293 0 0.04138 0.460437 0 4.242314 0
182
+ N N148 1 0.84813878 0.17125505 0.73756166 1 -1.199851 0 -0.345445 -0.31674 0 3.558889 0
183
+ N N149 1 0.08164858 0.08816134 0.60785658 1 -1.225525 0 -0.349916 -0.31942 0 3.549816 0
184
+ N N150 1 0.26694792 0.12833127 0.56915099 1 -1.210645 0 -0.352228 -0.318842 0 3.591762 0
185
+ N N151 1 0.20144902 0.07059365 0.70781027 1 0.311778 0 0.045243 0.465257 0 4.274506 0
186
+ N N152 1 0.18862364 0.65909342 0.73170031 1 -1.221695 0 -0.34882 -0.315173 0 3.562117 0
187
+ N N153 1 0.14191163 0.53905489 0.75902623 1 -1.227283 0 -0.350097 -0.32699 0 3.558341 0
188
+ N N154 1 0.10334618 0.61320401 0.87165980 1 0.278965 0 0.043997 0.462414 0 4.240852 0
189
+ N N155 1 0.25685710 0.32880544 0.76249070 1 -1.197727 0 -0.346219 -0.316391 0 3.557538 0
190
+ N N156 1 0.27774329 0.41193999 0.89214023 1 -1.225202 0 -0.349985 -0.320768 0 3.550709 0
191
+ N N157 1 0.46455644 0.37175330 0.93076905 1 -1.200088 0 -0.351547 -0.31799 0 3.596572 0
192
+ N N158 1 0.47992888 0.42946737 0.79212767 1 0.306866 0 0.04526 0.464784 0 4.275708 0
193
+ N N159 1 0.42046080 0.73170997 0.65906702 1 -1.238088 0 -0.349038 -0.315598 0 3.563872 0
194
+ N N160 1 0.55995228 0.75899826 0.53906646 1 -1.235318 0 -0.350372 -0.328899 0 3.560589 0
195
+ N N161 1 0.41178613 0.87166032 0.61316878 1 0.287243 0 0.041429 0.460544 0 4.242171 0
196
+ N N162 1 0.65186986 0.76244564 0.32874011 1 -1.199176 0 -0.345372 -0.316697 0 3.559132 0
197
+ N N163 1 0.41835291 0.89214318 0.41183860 1 -1.225467 0 -0.349942 -0.319458 0 3.54985 0
198
+ N N164 1 0.23305124 0.93084856 0.37167068 1 -1.210764 0 -0.352206 -0.318793 0 3.591751 0
199
+ N N165 1 0.29855311 0.79218964 0.42940293 1 0.308209 0 0.045147 0.465116 0 4.274633 0
200
+ N N166 1 0.66100032 0.15164485 0.84834543 1 0.291446 0 0.0424 0.458804 0 4.264937 0
201
+ N N167 1 0.33900011 0.84835514 0.15165387 1 0.291372 0 0.042471 0.459057 0 4.26463 0
202
+ N N168 1 0.83899790 0.65165503 0.34835580 1 0.291369 0 0.042361 0.458924 0 4.264838 0
203
+ N N169 1 0.16100347 0.34834496 0.65164502 1 0.29132 0 0.042366 0.458922 0 4.264852 0
204
+ O O170 1 0.60853490 0.39234321 0.17599899 1 -0.50023 0 -0.144195 -0.352967 0 2.015318 0
205
+ O O171 1 0.55961162 0.42013458 0.05995536 1 -0.475673 0 -0.128715 -0.325799 0 1.996377 0
206
+ O O172 1 0.92196900 0.23831508 0.95273244 1 -0.476856 0 -0.145579 -0.345973 0 1.976071 0
207
+ O O173 1 0.57625956 0.17928169 0.90977862 1 -0.486111 0 -0.146257 -0.354229 0 1.948074 0
208
+ O O174 1 0.09659180 0.28215979 0.92701557 1 -0.489112 0 -0.142715 -0.347884 0 1.982757 0
209
+ O O175 1 0.82316185 0.17595246 0.39235493 1 -0.501964 0 -0.144287 -0.352811 0 2.014473 0
210
+ O O176 1 0.96030501 0.05990606 0.42011884 1 -0.48104 0 -0.126009 -0.324175 0 1.998447 0
211
+ O O177 1 0.88701718 0.95271342 0.23840788 1 -0.47384 0 -0.145348 -0.346401 0 1.9752 0
212
+ O O178 1 0.33468135 0.90973412 0.17941080 1 -0.490109 0 -0.145376 -0.352792 0 1.948786 0
213
+ O O179 1 0.69433553 0.92694072 0.28217641 1 -0.477987 0 -0.142751 -0.347142 0 1.983331 0
214
+ O O180 1 0.89146582 0.32400176 0.10765907 1 -0.500403 0 -0.144196 -0.352928 0 2.01533 0
215
+ O O181 1 0.94038586 0.44004521 0.07986595 1 -0.475581 0 -0.128741 -0.325823 0 1.996505 0
216
+ O O182 1 0.57802829 0.54727082 0.26168568 1 -0.476828 0 -0.145555 -0.345941 0 1.976047 0
217
+ O O183 1 0.92373523 0.59022170 0.32072023 1 -0.486035 0 -0.146194 -0.354226 0 1.94807 0
218
+ O O184 1 0.40340565 0.57298683 0.21784029 1 -0.489126 0 -0.142734 -0.347934 0 1.982663 0
219
+ O O185 1 0.67684107 0.10764640 0.32404985 1 -0.502166 0 -0.144215 -0.352731 0 2.014381 0
220
+ O O186 1 0.53969088 0.07988320 0.44009540 1 -0.481069 0 -0.126036 -0.324185 0 1.998436 0
221
+ O O187 1 0.61298529 0.26159270 0.54728581 1 -0.473838 0 -0.145334 -0.346383 0 1.975162 0
222
+ O O188 1 0.16532788 0.32058767 0.59026611 1 -0.490014 0 -0.145364 -0.352752 0 1.948987 0
223
+ O O189 1 0.80566545 0.21782255 0.57306447 1 -0.478102 0 -0.142727 -0.347106 0 1.98328 0
224
+ O O190 1 0.39146404 0.60765799 0.82400151 1 -0.500473 0 -0.144183 -0.352941 0 2.015397 0
225
+ O O191 1 0.44038949 0.57986602 0.94004312 1 -0.475647 0 -0.128756 -0.325834 0 1.996449 0
226
+ O O192 1 0.07802685 0.76168673 0.04726913 1 -0.476849 0 -0.145576 -0.345969 0 1.976055 0
227
+ O O193 1 0.42373630 0.82072010 0.09021841 1 -0.486132 0 -0.146258 -0.354272 0 1.947971 0
228
+ O O194 1 0.90340647 0.71784081 0.07298461 1 -0.489161 0 -0.142722 -0.347891 0 1.982748 0
229
+ O O195 1 0.17683912 0.82405055 0.60764595 1 -0.5019 0 -0.144206 -0.3527 0 2.014483 0
230
+ O O196 1 0.03968989 0.94009574 0.57988178 1 -0.481136 0 -0.126039 -0.324172 0 1.998506 0
231
+ O O197 1 0.11298674 0.04728296 0.76159313 1 -0.477466 0 -0.145398 -0.346484 0 1.975117 0
232
+ O O198 1 0.66532219 0.09026948 0.82058604 1 -0.490094 0 -0.14534 -0.352705 0 1.949138 0
233
+ O O199 1 0.30566720 0.07306047 0.71781993 1 -0.478028 0 -0.142751 -0.347141 0 1.983323 0
234
+ O O200 1 0.10853554 0.67599824 0.89234232 1 -0.500172 0 -0.144198 -0.35296 0 2.015318 0
235
+ O O201 1 0.05961213 0.55995599 0.92013531 1 -0.475602 0 -0.128735 -0.325819 0 1.996543 0
236
+ O O202 1 0.42197038 0.45273098 0.73831532 1 -0.476799 0 -0.145567 -0.345957 0 1.976026 0
237
+ O O203 1 0.07626681 0.40977890 0.67928090 1 -0.486051 0 -0.146187 -0.354214 0 1.948081 0
238
+ O O204 1 0.59659262 0.42701377 0.78216217 1 -0.489116 0 -0.142743 -0.347921 0 1.982755 0
239
+ O O205 1 0.32315976 0.89235480 0.67594970 1 -0.502184 0 -0.144223 -0.352731 0 2.014439 0
240
+ O O206 1 0.46030901 0.92011800 0.55990491 1 -0.481108 0 -0.126048 -0.324199 0 1.998429 0
241
+ O O207 1 0.38701636 0.73840669 0.45271279 1 -0.473848 0 -0.145366 -0.346431 0 1.97515 0
242
+ O O208 1 0.83467092 0.67941172 0.40973534 1 -0.490108 0 -0.145348 -0.352744 0 1.948951 0
243
+ O O209 1 0.19433335 0.78218106 0.42693842 1 -0.478137 0 -0.142717 -0.347076 0 1.983313 0
qmof_database/relaxed_structures/qmof-4e5da67.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C4SN
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.15487212
5
+ _cell_length_b 6.44231687
6
+ _cell_length_c 12.76986869
7
+ _cell_angle_alpha 104.58719642
8
+ _cell_angle_beta 90.00016965
9
+ _cell_angle_gamma 90.00037146
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C4SN
12
+ _chemical_formula_sum 'Zn4 H24 C16 S4 N4'
13
+ _cell_volume 490.02436198
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 0.78561080 0.92576055 0.56185834 1 0 0.773386 0 2.224118 0 0 0.634977 0 2.682386 0 0 0.666022 0 2.650638 0 0 0.431655 0.613188 0 2.704465 0
49
+ Zn Zn1 1 0.28561315 0.07424081 0.43813901 1 0 0.773397 0 2.224114 0 0 0.634964 0 2.682441 0 0 0.66601 0 2.650692 0 0 0.431669 0.613181 0 2.704517 0
50
+ Zn Zn2 1 0.78573830 0.36390333 0.43818283 1 0 0.772986 0 2.223318 0 0 0.634581 0 2.681368 0 0 0.665629 0 2.649694 0 0 0.431682 0.612849 0 2.703356 0
51
+ Zn Zn3 1 0.28573911 0.63610123 0.56181572 1 0 0.772987 0 2.223411 0 0 0.634579 0 2.681476 0 0 0.665622 0 2.649798 0 0 0.431672 0.612843 0 2.703456 0
52
+ H H4 1 0.71604857 0.12387103 0.99997842 1 0 0.092036 0 0.981468 0 0 0.103002 0 1.046431 0 0 0.104926 0 1.047533 0 0 0.096943 0.10147 0 1.046017 0
53
+ H H5 1 0.21606120 0.87612666 0.00001682 1 0 0.092005 0 0.981322 0 0 0.102971 0 1.046304 0 0 0.104863 0 1.047499 0 0 0.096952 0.101441 0 1.045887 0
54
+ H H6 1 0.09787515 0.10036324 0.68345252 1 0 0.274065 0 0.964542 0 0 0.264032 0 1.024473 0 0 0.269735 0 1.021228 0 0 0.257436 0.259873 0 1.026931 0
55
+ H H7 1 0.59788040 0.89963997 0.31655037 1 0 0.274107 0 0.964545 0 0 0.264103 0 1.024402 0 0 0.269806 0 1.021157 0 0 0.257497 0.259946 0 1.026859 0
56
+ H H8 1 0.09796091 0.41704546 0.31646778 1 0 0.27397 0 0.964254 0 0 0.263738 0 1.024749 0 0 0.269446 0 1.021501 0 0 0.257105 0.259566 0 1.027256 0
57
+ H H9 1 0.59796848 0.58295780 0.68353120 1 0 0.274043 0 0.964121 0 0 0.263778 0 1.024643 0 0 0.269492 0 1.021379 0 0 0.257095 0.259604 0 1.027157 0
58
+ H H10 1 0.91216738 0.29150515 0.69885547 1 0 0.277882 0 0.921362 0 0 0.269066 0 0.980236 0 0 0.274501 0 0.976797 0 0 0.272314 0.264872 0 0.983294 0
59
+ H H11 1 0.41216662 0.70849544 0.30114425 1 0 0.2779 0 0.92136 0 0 0.269086 0 0.980237 0 0 0.274522 0 0.976797 0 0 0.272322 0.264894 0 0.983291 0
60
+ H H12 1 0.91207099 0.59262607 0.30102203 1 0 0.277531 0 0.921216 0 0 0.268826 0 0.97994 0 0 0.274258 0 0.976516 0 0 0.272321 0.264634 0 0.983007 0
61
+ H H13 1 0.41207292 0.40737935 0.69897675 1 0 0.277559 0 0.921276 0 0 0.268865 0 0.979955 0 0 0.274297 0 0.976533 0 0 0.272315 0.264673 0 0.98302 0
62
+ H H14 1 0.86642076 0.90381383 0.78150491 1 0 0.062931 0 0.963228 0 0 0.081163 0 1.029097 0 0 0.081135 0 1.029917 0 0 0.094237 0.081103 0 1.028614 0
63
+ H H15 1 0.36642963 0.09618647 0.21849317 1 0 0.062901 0 0.963237 0 0 0.08114 0 1.029107 0 0 0.081112 0 1.029928 0 0 0.094239 0.081083 0 1.028617 0
64
+ H H16 1 0.86612166 0.12231428 0.21868507 1 0 0.062927 0 0.964305 0 0 0.080744 0 1.03001 0 0 0.080751 0 1.030814 0 0 0.094097 0.08066 0 1.029508 0
65
+ H H17 1 0.36613732 0.87768919 0.78131654 1 0 0.062947 0 0.964317 0 0 0.080771 0 1.030029 0 0 0.080777 0 1.030834 0 0 0.09412 0.080683 0 1.029539 0
66
+ H H18 1 0.68835105 0.12359205 0.80952894 1 0 0.068768 0 0.923152 0 0 0.087306 0 0.985679 0 0 0.087482 0 0.986172 0 0 0.101645 0.087005 0 0.985622 0
67
+ H H19 1 0.18836033 0.87640546 0.19046547 1 0 0.068747 0 0.923225 0 0 0.08732 0 0.985706 0 0 0.087499 0 0.986197 0 0 0.101632 0.08701 0 0.98566 0
68
+ H H20 1 0.68826638 0.31416533 0.19048544 1 0 0.068911 0 0.92325 0 0 0.087062 0 0.985732 0 0 0.087264 0 0.986267 0 0 0.101625 0.086839 0 0.985474 0
69
+ H H21 1 0.18827928 0.68584015 0.80951392 1 0 0.068937 0 0.923129 0 0 0.087086 0 0.985624 0 0 0.087288 0 0.986156 0 0 0.101628 0.086869 0 0.985368 0
70
+ H H22 1 0.28136665 0.24513670 0.82598334 1 0 0.079471 0 0.986982 0 0 0.088519 0 1.05698 0 0 0.091879 0 1.054685 0 0 0.08989 0.085906 0 1.059071 0
71
+ H H23 1 0.78136972 0.75485656 0.17401687 1 0 0.079435 0 0.987018 0 0 0.088485 0 1.057025 0 0 0.091844 0 1.054731 0 0 0.089896 0.085872 0 1.059118 0
72
+ H H24 1 0.28143126 0.41845704 0.17409527 1 0 0.078644 0 0.987837 0 0 0.088016 0 1.057501 0 0 0.091352 0 1.055253 0 0 0.089565 0.085429 0 1.059536 0
73
+ H H25 1 0.78144321 0.58153942 0.82590614 1 0 0.078655 0 0.987831 0 0 0.088014 0 1.057494 0 0 0.091341 0 1.05527 0 0 0.089601 0.085444 0 1.059506 0
74
+ H H26 1 0.46979181 0.39268187 0.00005750 1 0 0.077956 0 1.005762 0 0 0.087843 0 1.070022 0 0 0.089098 0 1.071672 0 0 0.094113 0.086826 0 1.069136 0
75
+ H H27 1 0.96979397 0.60731425 0.99994718 1 0 0.077907 0 1.005857 0 0 0.087826 0 1.070086 0 0 0.089083 0 1.071731 0 0 0.094109 0.086812 0 1.069201 0
76
+ C C28 1 0.88227568 0.18325679 0.00000226 1 0 -0.17533 0 3.729623 0 0 -0.200464 0 3.971025 0 0 -0.205194 0 3.993266 0 0 -0.096253 -0.197386 0 3.956325 0
77
+ C C29 1 0.38228616 0.81674359 0.99999741 1 0 -0.175156 0 3.729591 0 0 -0.200334 0 3.970911 0 0 -0.205093 0 3.993122 0 0 -0.096248 -0.197256 0 3.95621 0
78
+ C C30 1 0.98452022 0.17463596 0.90107621 1 0 0.067815 0 3.752067 0 0 0.092538 0 3.987156 0 0 0.09346 0 4.010388 0 0 -0.014086 0.092008 0 3.971181 0
79
+ C C31 1 0.48453003 0.82536034 0.09892146 1 0 0.067654 0 3.752268 0 0 0.092488 0 3.987185 0 0 0.093413 0 4.01042 0 0 -0.01406 0.091956 0 3.971214 0
80
+ C C32 1 0.98450110 0.27315866 0.09894569 1 0 0.067128 0 3.753523 0 0 0.091584 0 3.988093 0 0 0.092525 0 4.011384 0 0 -0.014239 0.091006 0 3.972131 0
81
+ C C33 1 0.48451666 0.72684081 0.90105474 1 0 0.066957 0 3.753747 0 0 0.091514 0 3.988172 0 0 0.092527 0 4.011366 0 0 -0.014238 0.090943 0 3.972215 0
82
+ C C34 1 0.86108068 0.08017122 0.79790790 1 0 0.036942 0 3.670114 0 0 -0.025398 0 3.923851 0 0 -0.021121 0 3.93553 0 0 -0.074318 -0.028194 0 3.915652 0
83
+ C C35 1 0.36108874 0.91982904 0.20209016 1 0 0.037027 0 3.670181 0 0 -0.025383 0 3.923937 0 0 -0.021109 0 3.935622 0 0 -0.074324 -0.028172 0 3.91574 0
84
+ C C36 1 0.86095227 0.28219596 0.20215390 1 0 0.036759 0 3.672658 0 0 -0.023631 0 3.923484 0 0 -0.019545 0 3.935451 0 0 -0.073834 -0.026236 0 3.914919 0
85
+ C C37 1 0.36096531 0.71780750 0.79784536 1 0 0.036779 0 3.672615 0 0 -0.023689 0 3.923495 0 0 -0.019617 0 3.935439 0 0 -0.073863 -0.026319 0 3.914978 0
86
+ C C38 1 0.19747408 0.25089161 0.90200478 1 0 -0.135809 0 3.74972 0 0 -0.157087 0 3.997867 0 0 -0.161096 0 4.018149 0 0 -0.104677 -0.154171 0 3.984021 0
87
+ C C39 1 0.69747813 0.74910753 0.09799298 1 0 -0.135718 0 3.749959 0 0 -0.157036 0 3.998062 0 0 -0.161047 0 4.018348 0 0 -0.104683 -0.154118 0 3.984216 0
88
+ C C40 1 0.19748745 0.34849149 0.09806677 1 0 -0.13533 0 3.748652 0 0 -0.156928 0 3.996789 0 0 -0.160945 0 4.017117 0 0 -0.104533 -0.154005 0 3.983044 0
89
+ C C41 1 0.69749564 0.65150121 0.90193250 1 0 -0.13524 0 3.748596 0 0 -0.156853 0 3.996716 0 0 -0.160895 0 4.017023 0 0 -0.10459 -0.15394 0 3.982961 0
90
+ C C42 1 0.30384665 0.33459328 0.00005098 1 0 -0.059922 0 3.809775 0 0 -0.070448 0 4.057203 0 0 -0.070006 0 4.078728 0 0 -0.09493 -0.070585 0 4.042532 0
91
+ C C43 1 0.80385247 0.66540492 0.99995146 1 0 -0.059881 0 3.809828 0 0 -0.070451 0 4.057254 0 0 -0.070006 0 4.07878 0 0 -0.094929 -0.070591 0 4.042594 0
92
+ S S44 1 0.91520021 0.00993860 0.40778445 1 0 -0.877487 0 2.165304 0 0 -0.763098 0 2.617566 0 0 -0.790787 0 2.588612 0 0 -0.422184 -0.742873 0 2.637742 0
93
+ S S45 1 0.41520215 0.99006685 0.59221355 1 0 -0.877553 0 2.165399 0 0 -0.763154 0 2.617691 0 0 -0.790842 0 2.588732 0 0 -0.422191 -0.742907 0 2.637828 0
94
+ S S46 1 0.91529891 0.60220880 0.59218887 1 0 -0.8778 0 2.165358 0 0 -0.763098 0 2.617543 0 0 -0.790831 0 2.588636 0 0 -0.422188 -0.742859 0 2.637686 0
95
+ S S47 1 0.41529680 0.39779665 0.40780993 1 0 -0.877753 0 2.16534 0 0 -0.763063 0 2.617514 0 0 -0.790799 0 2.588617 0 0 -0.422189 -0.742826 0 2.637656 0
96
+ N N48 1 0.93483504 0.13338374 0.69846531 1 0 -0.59462 0 3.172917 0 0 -0.531537 0 3.411279 0 0 -0.550089 0 3.411652 0 0 -0.631952 -0.518554 0 3.411296 0
97
+ N N49 1 0.43483865 0.86661862 0.30153388 1 0 -0.594717 0 3.17299 0 0 -0.531645 0 3.411397 0 0 -0.550195 0 3.41177 0 0 -0.632013 -0.51866 0 3.411412 0
98
+ N N50 1 0.93489626 0.43495718 0.30147299 1 0 -0.593788 0 3.172871 0 0 -0.531278 0 3.41053 0 0 -0.549805 0 3.411001 0 0 -0.631431 -0.518357 0 3.410421 0
99
+ N N51 1 0.43490254 0.56504680 0.69852485 1 0 -0.593947 0 3.172981 0 0 -0.531411 0 3.41067 0 0 -0.549937 0 3.411132 0 0 -0.63142 -0.518481 0 3.410572 0
qmof_database/relaxed_structures/qmof-4f499e6.cif ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH21C9N4O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.20014823
5
+ _cell_length_b 11.23674283
6
+ _cell_length_c 13.96245337
7
+ _cell_angle_alpha 90.00042640
8
+ _cell_angle_beta 90.00036198
9
+ _cell_angle_gamma 104.92858327
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH21C9N4O
12
+ _chemical_formula_sum 'Li4 H84 C36 N16 O4'
13
+ _cell_volume 1243.11797409
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.96504040 0.07224101 0.07439436 1 0 0.848834 0 0.402818 0 0 0.799305 0 0.524438 0 0 0.809651 0 0.506339 0 0 0.512822 0.791918 0 0.537326 0
49
+ Li Li1 1 0.03496686 0.42776155 0.57440183 1 0 0.848863 0 0.402773 0 0 0.799297 0 0.524441 0 0 0.809645 0 0.506341 0 0 0.512788 0.791919 0 0.53733 0
50
+ Li Li2 1 0.03497284 0.92776256 0.92559448 1 0 0.848869 0 0.402779 0 0 0.799292 0 0.524479 0 0 0.80964 0 0.506378 0 0 0.51281 0.791902 0 0.537367 0
51
+ Li Li3 1 0.96503135 0.57223738 0.42559918 1 0 0.848849 0 0.40276 0 0 0.799287 0 0.524433 0 0 0.809632 0 0.506336 0 0 0.512793 0.791906 0 0.537323 0
52
+ H H4 1 0.56735022 0.59852027 0.40655102 1 0 0.005188 0 0.90312 0 0 0.007829 0 0.967664 0 0 0.008888 0 0.966521 0 0 0.011092 0.007002 0 0.968661 0
53
+ H H5 1 0.43269033 0.90151820 0.90658916 1 0 0.005269 0 0.903223 0 0 0.007876 0 0.967796 0 0 0.008929 0 0.966661 0 0 0.011117 0.007052 0 0.968789 0
54
+ H H6 1 0.43266416 0.40149711 0.59344140 1 0 0.005173 0 0.903173 0 0 0.007772 0 0.967764 0 0 0.008837 0 0.966608 0 0 0.011074 0.006945 0 0.968765 0
55
+ H H7 1 0.56730461 0.09846784 0.09340112 1 0 0.005234 0 0.90322 0 0 0.007895 0 0.967735 0 0 0.008954 0 0.966588 0 0 0.011102 0.007074 0 0.968728 0
56
+ H H8 1 0.34189450 0.37854461 0.60826091 1 0 0.014516 0 0.907653 0 0 0.010151 0 0.984148 0 0 0.011393 0 0.982861 0 0 0.019696 0.009255 0 0.985181 0
57
+ H H9 1 0.65807386 0.12141868 0.10822253 1 0 0.01443 0 0.907683 0 0 0.01004 0 0.984217 0 0 0.011283 0 0.982934 0 0 0.01967 0.009139 0 0.985239 0
58
+ H H10 1 0.65812116 0.62147645 0.39173509 1 0 0.014505 0 0.907606 0 0 0.010102 0 0.984136 0 0 0.011343 0 0.982848 0 0 0.019664 0.009205 0 0.985167 0
59
+ H H11 1 0.34192277 0.87855816 0.89176560 1 0 0.014415 0 0.907736 0 0 0.010054 0 0.984242 0 0 0.011295 0 0.982957 0 0 0.019649 0.009153 0 0.98527 0
60
+ H H12 1 0.64201583 0.71970094 0.52522192 1 0 0.065644 0 0.966536 0 0 0.078795 0 1.035613 0 0 0.078569 0 1.037035 0 0 0.106798 0.07888 0 1.034692 0
61
+ H H13 1 0.35796973 0.78028952 0.02522851 1 0 0.065716 0 0.966615 0 0 0.078856 0 1.035682 0 0 0.078637 0 1.037086 0 0 0.106788 0.078935 0 1.034773 0
62
+ H H14 1 0.35797358 0.28030072 0.47477694 1 0 0.065765 0 0.966493 0 0 0.078906 0 1.035601 0 0 0.078681 0 1.03702 0 0 0.106869 0.078989 0 1.034683 0
63
+ H H15 1 0.64204081 0.21971680 0.97477323 1 0 0.065749 0 0.966612 0 0 0.078917 0 1.035655 0 0 0.078691 0 1.037073 0 0 0.106778 0.078978 0 1.034753 0
64
+ H H16 1 0.62355495 0.83930654 0.60391329 1 0 0.045758 0 0.934571 0 0 0.063962 0 0.99837 0 0 0.064088 0 0.998863 0 0 0.092625 0.063752 0 0.998188 0
65
+ H H17 1 0.37644342 0.66068675 0.10391636 1 0 0.045671 0 0.934622 0 0 0.063892 0 0.998406 0 0 0.064018 0 0.998892 0 0 0.09258 0.06368 0 0.998233 0
66
+ H H18 1 0.37643233 0.16069603 0.39608558 1 0 0.045666 0 0.934596 0 0 0.063874 0 0.998423 0 0 0.063999 0 0.998914 0 0 0.092584 0.06366 0 0.99824 0
67
+ H H19 1 0.62355479 0.33931217 0.89608036 1 0 0.045705 0 0.934644 0 0 0.063916 0 0.998465 0 0 0.064039 0 0.998958 0 0 0.092615 0.063704 0 0.998284 0
68
+ H H20 1 0.28826331 0.80547967 0.42327025 1 0 0.09012 0 0.976759 0 0 0.107023 0 1.045793 0 0 0.108243 0 1.045293 0 0 0.101603 0.106035 0 1.046304 0
69
+ H H21 1 0.71171995 0.69453030 0.92325947 1 0 0.090044 0 0.976784 0 0 0.107014 0 1.045733 0 0 0.108232 0 1.045235 0 0 0.101567 0.106027 0 1.046253 0
70
+ H H22 1 0.71171761 0.19452564 0.57674079 1 0 0.090084 0 0.976815 0 0 0.107082 0 1.045741 0 0 0.108301 0 1.045243 0 0 0.101587 0.106098 0 1.046263 0
71
+ H H23 1 0.28828648 0.30546773 0.07674512 1 0 0.09007 0 0.976812 0 0 0.107021 0 1.045785 0 0 0.108237 0 1.045293 0 0 0.101553 0.106035 0 1.046302 0
72
+ H H24 1 0.49467804 0.78451452 0.40181159 1 0 0.08348 0 0.967478 0 0 0.0999 0 1.039317 0 0 0.100528 0 1.039855 0 0 0.095384 0.099379 0 1.038982 0
73
+ H H25 1 0.50530406 0.71549979 0.90180877 1 0 0.083742 0 0.967391 0 0 0.100052 0 1.039298 0 0 0.10068 0 1.039835 0 0 0.095436 0.099544 0 1.038963 0
74
+ H H26 1 0.50530018 0.21549354 0.59819516 1 0 0.083712 0 0.967367 0 0 0.100058 0 1.039257 0 0 0.100685 0 1.039793 0 0 0.095441 0.099553 0 1.03892 0
75
+ H H27 1 0.49470912 0.28450010 0.09819153 1 0 0.083851 0 0.967333 0 0 0.100145 0 1.039246 0 0 0.100773 0 1.039782 0 0 0.095462 0.09964 0 1.038905 0
76
+ H H28 1 0.47159352 0.91261554 0.47040374 1 0 0.062933 0 0.968265 0 0 0.078956 0 1.045897 0 0 0.080817 0 1.044 0 0 0.08202 0.077494 0 1.047385 0
77
+ H H29 1 0.52838917 0.58739131 0.97038664 1 0 0.063026 0 0.968276 0 0 0.079068 0 1.04586 0 0 0.080941 0 1.043952 0 0 0.082066 0.077605 0 1.047365 0
78
+ H H30 1 0.52838528 0.08739068 0.52960802 1 0 0.062937 0 0.968282 0 0 0.079024 0 1.045833 0 0 0.080899 0 1.043925 0 0 0.08202 0.077565 0 1.047327 0
79
+ H H31 1 0.47161848 0.41260672 0.02961295 1 0 0.062941 0 0.968164 0 0 0.079022 0 1.045715 0 0 0.08089 0 1.043812 0 0 0.082033 0.07756 0 1.047216 0
80
+ H H32 1 0.16472035 0.77323819 0.57568512 1 0 0.095816 0 0.963792 0 0 0.116391 0 1.026811 0 0 0.116927 0 1.027583 0 0 0.10756 0.115929 0 1.026348 0
81
+ H H33 1 0.83527579 0.72675659 0.07567093 1 0 0.095672 0 0.963786 0 0 0.116331 0 1.026719 0 0 0.116868 0 1.027492 0 0 0.107573 0.115864 0 1.026257 0
82
+ H H34 1 0.83526539 0.22676346 0.42433022 1 0 0.095756 0 0.963754 0 0 0.116398 0 1.026706 0 0 0.116935 0 1.027474 0 0 0.10759 0.115932 0 1.026248 0
83
+ H H35 1 0.16472852 0.27324235 0.92433151 1 0 0.095699 0 0.96381 0 0 0.116367 0 1.026729 0 0 0.116904 0 1.0275 0 0 0.107591 0.115903 0 1.026266 0
84
+ H H36 1 0.34274462 0.87302009 0.63397278 1 0 0.072954 0 0.946451 0 0 0.09306 0 1.013581 0 0 0.093786 0 1.013893 0 0 0.088711 0.092461 0 1.013437 0
85
+ H H37 1 0.65725235 0.62697172 0.13395663 1 0 0.072916 0 0.946488 0 0 0.093066 0 1.01362 0 0 0.093798 0 1.013925 0 0 0.088712 0.092455 0 1.01349 0
86
+ H H38 1 0.65724845 0.12698158 0.36603898 1 0 0.072937 0 0.946408 0 0 0.09306 0 1.01355 0 0 0.09379 0 1.013853 0 0 0.088725 0.092456 0 1.013404 0
87
+ H H39 1 0.34275531 0.37302631 0.86604367 1 0 0.072945 0 0.94645 0 0 0.093097 0 1.013585 0 0 0.093829 0 1.013893 0 0 0.088735 0.092488 0 1.013453 0
88
+ H H40 1 0.26529151 0.71618908 0.67196835 1 0 0.095583 0 0.961528 0 0 0.116588 0 1.022022 0 0 0.117056 0 1.022901 0 0 0.104318 0.116176 0 1.021476 0
89
+ H H41 1 0.73470744 0.78379675 0.17196489 1 0 0.095625 0 0.961468 0 0 0.116634 0 1.02199 0 0 0.117102 0 1.022869 0 0 0.104352 0.116221 0 1.021438 0
90
+ H H42 1 0.73470335 0.28381075 0.32804126 1 0 0.09564 0 0.961392 0 0 0.116651 0 1.02192 0 0 0.11712 0 1.022796 0 0 0.10437 0.11624 0 1.021367 0
91
+ H H43 1 0.26529681 0.21619851 0.82803685 1 0 0.095659 0 0.961455 0 0 0.116668 0 1.021978 0 0 0.117136 0 1.022858 0 0 0.104368 0.116258 0 1.021428 0
92
+ H H44 1 0.44066639 0.57599552 0.65541314 1 0 0.066977 0 0.96615 0 0 0.078961 0 1.036848 0 0 0.079061 0 1.037762 0 0 0.107198 0.07881 0 1.036296 0
93
+ H H45 1 0.55933764 0.92399841 0.15541417 1 0 0.066965 0 0.966244 0 0 0.078948 0 1.036886 0 0 0.079052 0 1.0378 0 0 0.107188 0.078791 0 1.036336 0
94
+ H H46 1 0.55932159 0.42401257 0.34460148 1 0 0.066941 0 0.966153 0 0 0.078925 0 1.03683 0 0 0.079029 0 1.037747 0 0 0.107172 0.078776 0 1.036271 0
95
+ H H47 1 0.44067362 0.07599595 0.84459473 1 0 0.066999 0 0.966112 0 0 0.078925 0 1.036881 0 0 0.079022 0 1.0378 0 0 0.107175 0.078773 0 1.036319 0
96
+ H H48 1 0.53550615 0.69809864 0.73394501 1 0 0.042944 0 0.935893 0 0 0.060454 0 1.000456 0 0 0.060773 0 1.000663 0 0 0.091489 0.060119 0 1.000441 0
97
+ H H49 1 0.46449733 0.80190175 0.23394853 1 0 0.043032 0 0.935876 0 0 0.060435 0 1.000509 0 0 0.060757 0 1.000718 0 0 0.091465 0.060099 0 1.000495 0
98
+ H H50 1 0.46450817 0.30191505 0.26606174 1 0 0.042845 0 0.935884 0 0 0.060349 0 1.000467 0 0 0.060679 0 1.000663 0 0 0.091382 0.059994 0 1.000474 0
99
+ H H51 1 0.53549800 0.19808888 0.76605463 1 0 0.042839 0 0.935858 0 0 0.060363 0 1.000447 0 0 0.060686 0 1.000646 0 0 0.091411 0.06001 0 1.000459 0
100
+ H H52 1 0.96285186 0.66673825 0.69629115 1 0 0.091646 0 0.96731 0 0 0.114393 0 1.025716 0 0 0.114168 0 1.027839 0 0 0.105877 0.114459 0 1.024318 0
101
+ H H53 1 0.03715188 0.83325709 0.19628111 1 0 0.091665 0 0.967448 0 0 0.114406 0 1.02584 0 0 0.114181 0 1.027966 0 0 0.105877 0.114472 0 1.024434 0
102
+ H H54 1 0.03714378 0.33325331 0.30371202 1 0 0.091663 0 0.967371 0 0 0.1144 0 1.025765 0 0 0.114177 0 1.027889 0 0 0.105862 0.114468 0 1.024367 0
103
+ H H55 1 0.96285455 0.16674094 0.80370487 1 0 0.091689 0 0.967349 0 0 0.11442 0 1.02577 0 0 0.114195 0 1.027893 0 0 0.105869 0.114488 0 1.024371 0
104
+ H H56 1 0.84124212 0.75319830 0.75774743 1 0 0.07529 0 0.95421 0 0 0.092418 0 1.026633 0 0 0.093101 0 1.027074 0 0 0.094549 0.091835 0 1.026434 0
105
+ H H57 1 0.15875837 0.74680329 0.25774377 1 0 0.075213 0 0.954187 0 0 0.092343 0 1.026611 0 0 0.093028 0 1.027049 0 0 0.094486 0.09176 0 1.026417 0
106
+ H H58 1 0.15876033 0.24679880 0.24225717 1 0 0.075248 0 0.954135 0 0 0.092368 0 1.026564 0 0 0.093054 0 1.027005 0 0 0.094511 0.091788 0 1.026365 0
107
+ H H59 1 0.84123489 0.25319194 0.74224794 1 0 0.075359 0 0.954225 0 0 0.092488 0 1.026646 0 0 0.093169 0 1.027089 0 0 0.094598 0.091906 0 1.026455 0
108
+ H H60 1 0.87566601 0.77183745 0.63148034 1 0 0.089526 0 0.957756 0 0 0.108337 0 1.024626 0 0 0.10866 0 1.025781 0 0 0.100299 0.108033 0 1.023876 0
109
+ H H61 1 0.12434813 0.72816174 0.13147572 1 0 0.08954 0 0.957756 0 0 0.108292 0 1.02471 0 0 0.108616 0 1.025864 0 0 0.100324 0.107987 0 1.023958 0
110
+ H H62 1 0.12433278 0.22815963 0.36852282 1 0 0.089533 0 0.957858 0 0 0.108342 0 1.024734 0 0 0.108667 0 1.02589 0 0 0.100297 0.108039 0 1.023983 0
111
+ H H63 1 0.87566421 0.27184275 0.86851527 1 0 0.089522 0 0.957745 0 0 0.108304 0 1.024693 0 0 0.108626 0 1.025849 0 0 0.100301 0.108001 0 1.023941 0
112
+ H H64 1 0.78900415 0.47206610 0.74710509 1 0 0.091527 0 0.975761 0 0 0.109213 0 1.04481 0 0 0.109713 0 1.045605 0 0 0.102886 0.10876 0 1.044358 0
113
+ H H65 1 0.21100263 0.02793669 0.24710318 1 0 0.091566 0 0.975717 0 0 0.109245 0 1.044763 0 0 0.109748 0 1.045555 0 0 0.102912 0.10879 0 1.044311 0
114
+ H H66 1 0.21098089 0.52793003 0.25290094 1 0 0.091489 0 0.975879 0 0 0.109159 0 1.044946 0 0 0.109663 0 1.045739 0 0 0.102844 0.108707 0 1.044491 0
115
+ H H67 1 0.78900663 0.97206595 0.75289354 1 0 0.091523 0 0.975788 0 0 0.109208 0 1.044823 0 0 0.109707 0 1.045618 0 0 0.102872 0.108754 0 1.044368 0
116
+ H H68 1 0.56606503 0.43618976 0.72983397 1 0 0.083074 0 0.96572 0 0 0.10216 0 1.034071 0 0 0.102735 0 1.034366 0 0 0.096197 0.101665 0 1.033958 0
117
+ H H69 1 0.43394059 0.06381374 0.22983166 1 0 0.083098 0 0.965632 0 0 0.10221 0 1.033952 0 0 0.102786 0 1.034248 0 0 0.096228 0.101714 0 1.033838 0
118
+ H H70 1 0.43391801 0.56381464 0.27016919 1 0 0.083154 0 0.965748 0 0 0.102241 0 1.034081 0 0 0.102822 0 1.034371 0 0 0.096228 0.101746 0 1.033962 0
119
+ H H71 1 0.56606970 0.93617786 0.77017580 1 0 0.083143 0 0.965711 0 0 0.102256 0 1.034022 0 0 0.102833 0 1.034313 0 0 0.096253 0.10176 0 1.033905 0
120
+ H H72 1 0.66380472 0.54794858 0.81707847 1 0 0.072662 0 0.96796 0 0 0.093612 0 1.037374 0 0 0.094327 0 1.037334 0 0 0.088309 0.092987 0 1.037524 0
121
+ H H73 1 0.33620623 0.95206019 0.31707740 1 0 0.072745 0 0.967903 0 0 0.093608 0 1.037411 0 0 0.094325 0 1.037374 0 0 0.088285 0.092984 0 1.037563 0
122
+ H H74 1 0.33618378 0.45205399 0.18292470 1 0 0.072634 0 0.967946 0 0 0.093624 0 1.03733 0 0 0.094347 0 1.037295 0 0 0.088283 0.092996 0 1.037487 0
123
+ H H75 1 0.66378485 0.04793227 0.68292218 1 0 0.072668 0 0.967905 0 0 0.093559 0 1.037405 0 0 0.094272 0 1.037371 0 0 0.088252 0.092931 0 1.037561 0
124
+ H H76 1 0.73075859 0.90288231 0.99744552 1 0 0.380927 0 0.936785 0 0 0.34076 0 1.020969 0 0 0.35207 0 1.005118 0 0 0.286705 0.332884 0 1.031979 0
125
+ H H77 1 0.26924270 0.59711757 0.49744710 1 0 0.380924 0 0.936854 0 0 0.340761 0 1.020981 0 0 0.35207 0 1.005133 0 0 0.286737 0.332891 0 1.031985 0
126
+ H H78 1 0.26925125 0.09711849 0.00255191 1 0 0.380847 0 0.936992 0 0 0.340716 0 1.021044 0 0 0.352029 0 1.00519 0 0 0.286702 0.332844 0 1.032051 0
127
+ H H79 1 0.73074940 0.40288134 0.50255750 1 0 0.380917 0 0.936921 0 0 0.340783 0 1.020953 0 0 0.352092 0 1.005107 0 0 0.286718 0.33291 0 1.031962 0
128
+ H H80 1 0.76705473 0.02267715 0.92632293 1 0 0.387152 0 0.927482 0 0 0.346066 0 1.012778 0 0 0.357481 0 0.99668 0 0 0.287521 0.338111 0 1.023971 0
129
+ H H81 1 0.23294879 0.47731767 0.42632665 1 0 0.387079 0 0.927657 0 0 0.346004 0 1.012872 0 0 0.357411 0 0.996783 0 0 0.287474 0.338046 0 1.024069 0
130
+ H H82 1 0.23295755 0.97732366 0.07367236 1 0 0.387052 0 0.927584 0 0 0.345972 0 1.012897 0 0 0.357381 0 0.996806 0 0 0.287471 0.338015 0 1.024093 0
131
+ H H83 1 0.76704787 0.52268033 0.57367580 1 0 0.387096 0 0.927623 0 0 0.346026 0 1.012839 0 0 0.35744 0 0.996742 0 0 0.287488 0.338071 0 1.024032 0
132
+ H H84 1 0.85609564 0.50813780 0.05876283 1 0 0.149139 0 0.982297 0 0 0.156727 0 1.045017 0 0 0.159091 0 1.046264 0 0 0.108236 0.155085 0 1.044148 0
133
+ H H85 1 0.14388682 0.99185674 0.55875962 1 0 0.149139 0 0.982275 0 0 0.156743 0 1.044999 0 0 0.159107 0 1.046247 0 0 0.108261 0.155103 0 1.044127 0
134
+ H H86 1 0.14388843 0.49185556 0.94123675 1 0 0.149149 0 0.982229 0 0 0.156726 0 1.044982 0 0 0.15909 0 1.046231 0 0 0.108236 0.155086 0 1.044109 0
135
+ H H87 1 0.85611055 0.00814678 0.44121346 1 0 0.149104 0 0.982361 0 0 0.156661 0 1.045159 0 0 0.159023 0 1.046413 0 0 0.108215 0.155024 0 1.044283 0
136
+ C C88 1 0.56278823 0.74342967 0.58160377 1 0 -0.030313 0 3.648561 0 0 -0.084779 0 3.900391 0 0 -0.08174 0 3.913344 0 0 -0.070828 -0.086687 0 3.891413 0
137
+ C C89 1 0.43720679 0.75656519 0.08160621 1 0 -0.030186 0 3.648768 0 0 -0.084639 0 3.9004 0 0 -0.081607 0 3.913389 0 0 -0.070746 -0.086559 0 3.89143 0
138
+ C C90 1 0.43719873 0.25657199 0.41840082 1 0 -0.030168 0 3.648602 0 0 -0.084745 0 3.900504 0 0 -0.081701 0 3.91347 0 0 -0.070834 -0.086642 0 3.891506 0
139
+ C C91 1 0.56279875 0.24343376 0.91839624 1 0 -0.030298 0 3.648748 0 0 -0.084813 0 3.900548 0 0 -0.081776 0 3.913513 0 0 -0.070764 -0.086699 0 3.891558 0
140
+ C C92 1 0.41377563 0.81428515 0.45424715 1 0 -0.188111 0 3.710015 0 0 -0.28326 0 3.965389 0 0 -0.281056 0 3.974674 0 0 -0.150593 -0.284425 0 3.958991 0
141
+ C C93 1 0.58620746 0.68572336 0.95423730 1 0 -0.1885 0 3.710204 0 0 -0.28365 0 3.965644 0 0 -0.281459 0 3.974927 0 0 -0.150713 -0.284796 0 3.959158 0
142
+ C C94 1 0.58620651 0.18572017 0.54576461 1 0 -0.188323 0 3.710106 0 0 -0.283595 0 3.965522 0 0 -0.281397 0 3.974792 0 0 -0.15065 -0.284737 0 3.959028 0
143
+ C C95 1 0.41379775 0.31427467 0.04576587 1 0 -0.188539 0 3.710032 0 0 -0.283701 0 3.965466 0 0 -0.281505 0 3.974748 0 0 -0.150695 -0.284846 0 3.958982 0
144
+ C C96 1 0.28668962 0.77741547 0.60959415 1 0 -0.180206 0 3.659814 0 0 -0.269695 0 3.898852 0 0 -0.267929 0 3.91006 0 0 -0.143665 -0.270613 0 3.891102 0
145
+ C C97 1 0.71330453 0.72257604 0.10958379 1 0 -0.180024 0 3.659629 0 0 -0.269656 0 3.898744 0 0 -0.267893 0 3.90995 0 0 -0.143698 -0.270574 0 3.890999 0
146
+ C C98 1 0.71330435 0.22258529 0.39042047 1 0 -0.180098 0 3.659402 0 0 -0.269698 0 3.898421 0 0 -0.267927 0 3.909622 0 0 -0.143727 -0.270623 0 3.890689 0
147
+ C C99 1 0.28669515 0.27742013 0.89041722 1 0 -0.180095 0 3.659558 0 0 -0.269743 0 3.898624 0 0 -0.267979 0 3.909834 0 0 -0.143747 -0.270662 0 3.890896 0
148
+ C C100 1 0.55214378 0.65358971 0.66500144 1 0 -0.031026 0 3.651204 0 0 -0.085859 0 3.905239 0 0 -0.082753 0 3.917745 0 0 -0.070922 -0.087817 0 3.896566 0
149
+ C C101 1 0.44786135 0.84640709 0.16500302 1 0 -0.031268 0 3.651521 0 0 -0.085927 0 3.905349 0 0 -0.082839 0 3.917865 0 0 -0.070932 -0.087884 0 3.896681 0
150
+ C C102 1 0.44785461 0.34642025 0.33500531 1 0 -0.030816 0 3.650971 0 0 -0.085551 0 3.904877 0 0 -0.082475 0 3.917423 0 0 -0.070689 -0.087506 0 3.896205 0
151
+ C C103 1 0.55214380 0.15358725 0.83499943 1 0 -0.030728 0 3.651024 0 0 -0.085544 0 3.905064 0 0 -0.082434 0 3.917571 0 0 -0.070772 -0.087495 0 3.896388 0
152
+ C C104 1 0.85317409 0.70478556 0.69022336 1 0 -0.17609 0 3.660769 0 0 -0.265729 0 3.901899 0 0 -0.264014 0 3.914016 0 0 -0.144087 -0.266629 0 3.89352 0
153
+ C C105 1 0.14683181 0.79521615 0.19022137 1 0 -0.176051 0 3.660857 0 0 -0.265606 0 3.901941 0 0 -0.2639 0 3.914063 0 0 -0.144027 -0.266501 0 3.893564 0
154
+ C C106 1 0.14682412 0.29521336 0.30977981 1 0 -0.176073 0 3.660805 0 0 -0.265669 0 3.901866 0 0 -0.263966 0 3.913984 0 0 -0.143993 -0.266569 0 3.893487 0
155
+ C C107 1 0.85317494 0.20478280 0.80977105 1 0 -0.176174 0 3.660971 0 0 -0.26578 0 3.90204 0 0 -0.264056 0 3.914153 0 0 -0.144139 -0.266677 0 3.893665 0
156
+ C C108 1 0.67892855 0.51043156 0.74550285 1 0 -0.188475 0 3.695644 0 0 -0.283897 0 3.945842 0 0 -0.281374 0 3.955937 0 0 -0.151375 -0.285353 0 3.9389 0
157
+ C C109 1 0.32107568 0.98956714 0.24550339 1 0 -0.188629 0 3.695615 0 0 -0.284015 0 3.945833 0 0 -0.281507 0 3.955939 0 0 -0.151428 -0.285469 0 3.938891 0
158
+ C C110 1 0.32106085 0.48957010 0.25450174 1 0 -0.188553 0 3.695731 0 0 -0.283995 0 3.94586 0 0 -0.281496 0 3.955964 0 0 -0.151344 -0.285451 0 3.938915 0
159
+ C C111 1 0.67892825 0.01042720 0.75449762 1 0 -0.188503 0 3.695661 0 0 -0.283901 0 3.945832 0 0 -0.281374 0 3.955926 0 0 -0.151364 -0.285353 0 3.938888 0
160
+ C C112 1 0.88922652 0.48733726 0.20976208 1 0 0.380642 0 3.967121 0 0 0.371897 0 4.228444 0 0 0.388975 0 4.245367 0 0 0.174467 0.360389 0 4.216722 0
161
+ C C113 1 0.11077321 0.01266046 0.70976018 1 0 0.380671 0 3.967279 0 0 0.371933 0 4.228585 0 0 0.389013 0 4.245509 0 0 0.174467 0.360417 0 4.21686 0
162
+ C C114 1 0.11077579 0.51266995 0.79023607 1 0 0.380647 0 3.967504 0 0 0.371901 0 4.228813 0 0 0.38898 0 4.245735 0 0 0.174423 0.360393 0 4.2171 0
163
+ C C115 1 0.88925269 0.98733395 0.29021649 1 0 0.3807 0 3.967209 0 0 0.371964 0 4.228516 0 0 0.389044 0 4.245435 0 0 0.174555 0.36045 0 4.21679 0
164
+ C C116 1 0.92937880 0.34315378 0.09066374 1 0 0.387103 0 3.958241 0 0 0.377491 0 4.219171 0 0 0.394418 0 4.236731 0 0 0.175655 0.366095 0 4.207 0
165
+ C C117 1 0.07060629 0.15684063 0.59066327 1 0 0.387217 0 3.958606 0 0 0.377591 0 4.219557 0 0 0.394518 0 4.237117 0 0 0.175753 0.366199 0 4.207394 0
166
+ C C118 1 0.07062866 0.65685070 0.90933154 1 0 0.387094 0 3.958927 0 0 0.377475 0 4.219839 0 0 0.3944 0 4.237398 0 0 0.175646 0.366078 0 4.207658 0
167
+ C C119 1 0.92939102 0.84315921 0.40932629 1 0 0.386982 0 3.958761 0 0 0.37736 0 4.219695 0 0 0.394285 0 4.237259 0 0 0.175718 0.36597 0 4.207524 0
168
+ C C120 1 0.88852206 0.45120751 0.11501931 1 0 -0.46919 0 3.964587 0 0 -0.474539 0 4.215565 0 0 -0.491066 0 4.231838 0 0 -0.169394 -0.463093 0 4.204025 0
169
+ C C121 1 0.11146287 0.04879270 0.61502479 1 0 -0.469248 0 3.964954 0 0 -0.474621 0 4.215953 0 0 -0.49115 0 4.232231 0 0 -0.169453 -0.463174 0 4.204411 0
170
+ C C122 1 0.11147871 0.54879878 0.88497383 1 0 -0.46927 0 3.964792 0 0 -0.474616 0 4.215788 0 0 -0.491141 0 4.232062 0 0 -0.169399 -0.463166 0 4.204243 0
171
+ C C123 1 0.88855165 0.95121455 0.38495832 1 0 -0.469064 0 3.964872 0 0 -0.474413 0 4.21584 0 0 -0.490939 0 4.232123 0 0 -0.169391 -0.462967 0 4.204289 0
172
+ N N124 1 0.39597279 0.73741137 0.54013581 1 0 -0.156581 0 3.278973 0 0 -0.053079 0 3.503227 0 0 -0.069186 0 3.525531 0 0 -0.338532 -0.041934 0 3.487664 0
173
+ N N125 1 0.60402075 0.76258758 0.04013388 1 0 -0.156598 0 3.278947 0 0 -0.053111 0 3.503331 0 0 -0.069217 0 3.525625 0 0 -0.33853 -0.04195 0 3.487742 0
174
+ N N126 1 0.60401327 0.26259120 0.45987022 1 0 -0.156913 0 3.279086 0 0 -0.053249 0 3.503268 0 0 -0.069378 0 3.525632 0 0 -0.338633 -0.0421 0 3.487704 0
175
+ N N127 1 0.39598478 0.23741136 0.95986714 1 0 -0.156709 0 3.279064 0 0 -0.053131 0 3.503314 0 0 -0.069249 0 3.525641 0 0 -0.338562 -0.041985 0 3.487746 0
176
+ N N128 1 0.70211684 0.60475484 0.67046192 1 0 -0.161721 0 3.262358 0 0 -0.058726 0 3.489063 0 0 -0.07459 0 3.510438 0 0 -0.338781 -0.047685 0 3.473996 0
177
+ N N129 1 0.29789242 0.89524664 0.17046110 1 0 -0.161596 0 3.262381 0 0 -0.05864 0 3.489033 0 0 -0.074487 0 3.510408 0 0 -0.338781 -0.047609 0 3.473973 0
178
+ N N130 1 0.29787591 0.39524591 0.32954339 1 0 -0.161687 0 3.262204 0 0 -0.058754 0 3.488949 0 0 -0.074595 0 3.51033 0 0 -0.338876 -0.047714 0 3.473888 0
179
+ N N131 1 0.70211831 0.10475324 0.82953777 1 0 -0.161923 0 3.262473 0 0 -0.058894 0 3.489185 0 0 -0.074764 0 3.510548 0 0 -0.338791 -0.047857 0 3.474116 0
180
+ N N132 1 0.89260389 0.51665228 0.29113040 1 0 -0.622111 0 2.676806 0 0 -0.586018 0 2.9167 0 0 -0.600341 0 2.922188 0 0 -0.439165 -0.576296 0 2.913125 0
181
+ N N133 1 0.10740681 0.98334606 0.79112915 1 0 -0.622149 0 2.676719 0 0 -0.586053 0 2.916597 0 0 -0.600377 0 2.922083 0 0 -0.439174 -0.576321 0 2.913013 0
182
+ N N134 1 0.10740626 0.48334944 0.70887205 1 0 -0.622121 0 2.677036 0 0 -0.586022 0 2.916914 0 0 -0.600346 0 2.922401 0 0 -0.439145 -0.576299 0 2.913347 0
183
+ N N135 1 0.89261601 0.01664650 0.20885109 1 0 -0.622202 0 2.676912 0 0 -0.586122 0 2.916832 0 0 -0.600443 0 2.92231 0 0 -0.439279 -0.576393 0 2.913251 0
184
+ N N136 1 0.96381364 0.25080009 0.06945594 1 0 -0.629709 0 2.697691 0 0 -0.592752 0 2.942336 0 0 -0.607085 0 2.947512 0 0 -0.444676 -0.583024 0 2.938977 0
185
+ N N137 1 0.03617139 0.24919130 0.56945374 1 0 -0.629831 0 2.69806 0 0 -0.592849 0 2.942682 0 0 -0.607185 0 2.947862 0 0 -0.444723 -0.583127 0 2.939334 0
186
+ N N138 1 0.03618997 0.74919333 0.93054651 1 0 -0.62966 0 2.698342 0 0 -0.592673 0 2.942944 0 0 -0.607009 0 2.94813 0 0 -0.444638 -0.582942 0 2.939578 0
187
+ N N139 1 0.96381615 0.75080852 0.43054154 1 0 -0.629699 0 2.698109 0 0 -0.592709 0 2.942731 0 0 -0.607043 0 2.947917 0 0 -0.444721 -0.582985 0 2.939375 0
188
+ O O140 1 0.17715889 0.02570318 0.02871814 1 0 -0.945649 0 1.873433 0 0 -0.88585 0 2.093379 0 0 -0.903108 0 2.057035 0 0 -0.679867 -0.873713 0 2.118603 0
189
+ O O141 1 0.82284549 0.47429605 0.52872234 1 0 -0.945783 0 1.873315 0 0 -0.885982 0 2.09321 0 0 -0.90324 0 2.056857 0 0 -0.67991 -0.873838 0 2.11844 0
190
+ O O142 1 0.82285268 0.97429210 0.97127500 1 0 -0.945807 0 1.873262 0 0 -0.885998 0 2.093249 0 0 -0.90326 0 2.056896 0 0 -0.679943 -0.873868 0 2.118491 0
191
+ O O143 1 0.17715117 0.52570195 0.47127939 1 0 -0.945798 0 1.873439 0 0 -0.885973 0 2.093336 0 0 -0.903231 0 2.056996 0 0 -0.679925 -0.873827 0 2.11856 0
qmof_database/relaxed_structures/qmof-52a1760.cif ADDED
@@ -0,0 +1,192 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_RbH6C6NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.26563981
5
+ _cell_length_b 11.06332513
6
+ _cell_length_c 19.72400000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural RbH6C6NO4
12
+ _chemical_formula_sum 'Rb8 H48 C48 N8 O32'
13
+ _cell_volume 1585.45724001
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_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
+ Rb Rb0 1 0.90958541 0.15775095 0.48160110 1 0 0.93601 0 0.527558 0 0 0.881622 0 0.751283 0 0 0.897555 0 0.725981 0 0.894235 0 0.821166 0.869966 0 0.769126 0
50
+ Rb Rb1 1 0.40958678 0.34224611 0.51839840 1 0 0.936014 0 0.527519 0 0 0.881625 0 0.751268 0 0 0.897558 0 0.725966 0 0.894222 0 0.821168 0.86996 0 0.769129 0
51
+ Rb Rb2 1 0.09041461 0.65775162 0.01839789 1 0 0.936007 0 0.52751 0 0 0.881623 0 0.751226 0 0 0.897555 0 0.725922 0 0.894234 0 0.821168 0.869943 0 0.769115 0
52
+ Rb Rb3 1 0.59041462 0.84224678 0.98160211 1 0 0.936012 0 0.527499 0 0 0.881636 0 0.751206 0 0 0.897568 0 0.725904 0 0.89422 0 0.821167 0.869967 0 0.769073 0
53
+ Rb Rb4 1 0.09041048 0.84224588 0.51839840 1 0 0.936018 0 0.527502 0 0 0.881627 0 0.751231 0 0 0.897558 0 0.725929 0 0.894252 0 0.82117 0.869954 0 0.769108 0
54
+ Rb Rb5 1 0.59041600 0.65775162 0.48160160 1 0 0.93601 0 0.52752 0 0 0.881632 0 0.751228 0 0 0.897565 0 0.725925 0 0.894222 0 0.821186 0.869967 0 0.769089 0
55
+ Rb Rb6 1 0.90958541 0.34224701 0.98160160 1 0 0.936018 0 0.527501 0 0 0.881637 0 0.751252 0 0 0.897569 0 0.725949 0 0.894216 0 0.821169 0.869967 0 0.769122 0
56
+ Rb Rb7 1 0.40958127 0.15775366 0.01839941 1 0 0.936015 0 0.527542 0 0 0.881649 0 0.751241 0 0 0.897581 0 0.725941 0 0.894229 0 0.821168 0.870002 0 0.769069 0
57
+ H H8 1 0.48137949 0.94322818 0.65390692 1 0 0.11692 0 0.952094 0 0 0.124754 0 1.01627 0 0 0.129205 0 1.014049 0 0.120152 0 0.107581 0.121567 0 1.018119 0
58
+ H H9 1 0.98137813 0.55677203 0.34609562 1 0 0.11698 0 0.952029 0 0 0.124805 0 1.016177 0 0 0.129256 0 1.013956 0 0.120217 0 0.107639 0.121619 0 1.018026 0
59
+ H H10 1 0.51862742 0.44322841 0.84609968 1 0 0.116993 0 0.951919 0 0 0.124791 0 1.016145 0 0 0.12924 0 1.013923 0 0.120159 0 0.107623 0.121605 0 1.017993 0
60
+ H H11 1 0.01861639 0.05676955 0.15389880 1 0 0.11705 0 0.951976 0 0 0.124868 0 1.016125 0 0 0.129318 0 1.013905 0 0.119819 0 0.107642 0.121683 0 1.017972 0
61
+ H H12 1 0.51862466 0.05677407 0.34609968 1 0 0.117006 0 0.951925 0 0 0.124804 0 1.016107 0 0 0.129253 0 1.013887 0 0.11982 0 0.107616 0.121618 0 1.017954 0
62
+ H H13 1 0.01861226 0.44323022 0.65389678 1 0 0.11703 0 0.951974 0 0 0.124858 0 1.016133 0 0 0.129308 0 1.013912 0 0.119813 0 0.107636 0.121671 0 1.017979 0
63
+ H H14 1 0.48137949 0.55677565 0.15390590 1 0 0.116907 0 0.95209 0 0 0.124763 0 1.016194 0 0 0.129213 0 1.013975 0 0.120113 0 0.107626 0.121577 0 1.018043 0
64
+ H H15 1 0.98137951 0.94322456 0.84609511 1 0 0.116947 0 0.952017 0 0 0.124763 0 1.016212 0 0 0.129214 0 1.013992 0 0.120089 0 0.107634 0.121577 0 1.01806 0
65
+ H H16 1 0.48530757 0.95214503 0.78025806 1 0 0.100427 0 0.974465 0 0 0.107627 0 1.042149 0 0 0.110616 0 1.03945 0 0.101335 0 0.108044 0.105438 0 1.044044 0
66
+ H H17 1 0.98531171 0.54785699 0.21974397 1 0 0.1005 0 0.974446 0 0 0.107651 0 1.042163 0 0 0.110639 0 1.039465 0 0.101368 0 0.108071 0.105459 0 1.044064 0
67
+ H H18 1 0.51470484 0.45214435 0.71974650 1 0 0.100398 0 0.97454 0 0 0.107642 0 1.042187 0 0 0.110631 0 1.039486 0 0.101324 0 0.10803 0.105451 0 1.044083 0
68
+ H H19 1 0.01470208 0.04785089 0.28025147 1 0 0.100507 0 0.974371 0 0 0.10765 0 1.04206 0 0 0.11064 0 1.039359 0 0.101447 0 0.108012 0.105489 0 1.04393 0
69
+ H H20 1 0.51470347 0.04785451 0.21974802 1 0 0.100476 0 0.974426 0 0 0.107627 0 1.042127 0 0 0.110616 0 1.039427 0 0.101382 0 0.108023 0.105461 0 1.043998 0
70
+ H H21 1 0.01470896 0.45214707 0.78024995 1 0 0.100419 0 0.974385 0 0 0.10764 0 1.042047 0 0 0.11063 0 1.039346 0 0.101463 0 0.108038 0.105456 0 1.043937 0
71
+ H H22 1 0.48529105 0.54785066 0.28025806 1 0 0.10047 0 0.974497 0 0 0.107661 0 1.042189 0 0 0.110652 0 1.039486 0 0.10134 0 0.108069 0.105497 0 1.044052 0
72
+ H H23 1 0.98529244 0.95214774 0.71974295 1 0 0.10044 0 0.974516 0 0 0.107635 0 1.042214 0 0 0.110624 0 1.039512 0 0.101275 0 0.10806 0.10547 0 1.044079 0
73
+ H H24 1 0.72396652 0.30829068 0.77298520 1 0 0.105922 0 0.952383 0 0 0.114848 0 1.014994 0 0 0.117737 0 1.012465 0 0.114796 0 0.111084 0.112679 0 1.016875 0
74
+ H H25 1 0.22396789 0.19171090 0.22701582 1 0 0.105899 0 0.952411 0 0 0.114821 0 1.015023 0 0 0.11771 0 1.012494 0 0.114804 0 0.111082 0.11267 0 1.016884 0
75
+ H H26 1 0.27602800 0.80828593 0.72701683 1 0 0.105842 0 0.952438 0 0 0.114847 0 1.014969 0 0 0.11774 0 1.012433 0 0.11474 0 0.111099 0.112658 0 1.016875 0
76
+ H H27 1 0.77604315 0.69170615 0.27298114 1 0 0.105897 0 0.952426 0 0 0.114845 0 1.014971 0 0 0.117735 0 1.012437 0 0.11472 0 0.111106 0.112677 0 1.016851 0
77
+ H H28 1 0.27603488 0.69170976 0.22701937 1 0 0.105895 0 0.952476 0 0 0.114874 0 1.014982 0 0 0.117763 0 1.012452 0 0.114737 0 0.11109 0.112719 0 1.016848 0
78
+ H H29 1 0.77605141 0.80829045 0.77298266 1 0 0.105856 0 0.95254 0 0 0.114842 0 1.01508 0 0 0.117731 0 1.012549 0 0.114858 0 0.111106 0.11269 0 1.016941 0
79
+ H H30 1 0.72396240 0.19170999 0.27298570 1 0 0.105912 0 0.952404 0 0 0.114846 0 1.015005 0 0 0.117736 0 1.012473 0 0.114827 0 0.111107 0.112668 0 1.016899 0
80
+ H H31 1 0.22396101 0.30828797 0.72701328 1 0 0.105941 0 0.95243 0 0 0.114889 0 1.015012 0 0 0.117779 0 1.012482 0 0.114826 0 0.111128 0.11271 0 1.016907 0
81
+ H H32 1 0.71927320 0.30225723 0.64640337 1 0 0.116292 0 0.946879 0 0 0.124889 0 1.011841 0 0 0.128951 0 1.010718 0 0.062403 0 0.111337 0.121993 0 1.012871 0
82
+ H H33 1 0.21927594 0.19774164 0.35359815 1 0 0.116267 0 0.946848 0 0 0.12484 0 1.011826 0 0 0.128911 0 1.010694 0 0.062374 0 0.111318 0.121944 0 1.012856 0
83
+ H H34 1 0.28071031 0.80225519 0.85359968 1 0 0.11621 0 0.946848 0 0 0.124814 0 1.011806 0 0 0.128883 0 1.010678 0 0.062379 0 0.111324 0.121919 0 1.012833 0
84
+ H H35 1 0.78072959 0.69773598 0.14639830 1 0 0.116249 0 0.946901 0 0 0.124841 0 1.011854 0 0 0.128904 0 1.01073 0 0.062307 0 0.111317 0.121943 0 1.01288 0
85
+ H H36 1 0.28071306 0.69774502 0.35360170 1 0 0.116266 0 0.946863 0 0 0.124833 0 1.011815 0 0 0.128903 0 1.010686 0 0.062363 0 0.111323 0.121938 0 1.012845 0
86
+ H H37 1 0.78071996 0.80226242 0.64640032 1 0 0.116265 0 0.946899 0 0 0.124859 0 1.01186 0 0 0.12893 0 1.010728 0 0.062379 0 0.111325 0.121964 0 1.012887 0
87
+ H H38 1 0.71928008 0.19774615 0.14640286 1 0 0.116284 0 0.946909 0 0 0.124879 0 1.011866 0 0 0.128924 0 1.010764 0 0.062435 0 0.111336 0.121983 0 1.012897 0
88
+ H H39 1 0.21927869 0.30225542 0.85359613 1 0 0.116294 0 0.94691 0 0 0.124893 0 1.011871 0 0 0.128941 0 1.010764 0 0.062426 0 0.111337 0.121996 0 1.012903 0
89
+ H H40 1 0.84868919 0.48609075 0.54172277 1 0 0.401988 0 0.916099 0 0 0.375659 0 0.974115 0 0 0.386267 0 0.958609 0 0.629023 0 0.279727 0.368192 0 0.985009 0
90
+ H H41 1 0.34869193 0.01390812 0.45827773 1 0 0.401933 0 0.916177 0 0 0.3756 0 0.974192 0 0 0.386208 0 0.958687 0 0.62901 0 0.279714 0.368134 0 0.985085 0
91
+ H H42 1 0.15131083 0.98609142 0.95827520 1 0 0.401978 0 0.916108 0 0 0.375628 0 0.974168 0 0 0.386238 0 0.95866 0 0.62898 0 0.279704 0.36816 0 0.985065 0
92
+ H H43 1 0.65130672 0.51390879 0.04172430 1 0 0.40194 0 0.916166 0 0 0.375617 0 0.974171 0 0 0.386226 0 0.958664 0 0.628979 0 0.279711 0.368151 0 0.985065 0
93
+ H H44 1 0.15130670 0.51390788 0.45827621 1 0 0.401942 0 0.916158 0 0 0.375624 0 0.974154 0 0 0.386233 0 0.958647 0 0.628985 0 0.279721 0.368157 0 0.985049 0
94
+ H H45 1 0.65130809 0.98608961 0.54172531 1 0 0.401998 0 0.916077 0 0 0.375654 0 0.974125 0 0 0.386263 0 0.958618 0 0.628988 0 0.279726 0.368187 0 0.98502 0
95
+ H H46 1 0.84869057 0.01390992 0.04172277 1 0 0.402013 0 0.916068 0 0 0.375684 0 0.974077 0 0 0.386292 0 0.958571 0 0.629026 0 0.279742 0.368217 0 0.984972 0
96
+ H H47 1 0.34868918 0.48609075 0.95827723 1 0 0.401995 0 0.91609 0 0 0.375674 0 0.97409 0 0 0.386283 0 0.958584 0 0.629024 0 0.279736 0.368208 0 0.984983 0
97
+ H H48 1 0.88749101 0.41348600 0.47547252 1 0 0.399248 0 0.916494 0 0 0.371288 0 0.977741 0 0 0.381628 0 0.962478 0 0.631783 0 0.280927 0.363999 0 0.988495 0
98
+ H H49 1 0.38749100 0.08651287 0.52452799 1 0 0.399436 0 0.916267 0 0 0.371396 0 0.977595 0 0 0.381733 0 0.962336 0 0.631773 0 0.280989 0.364104 0 0.988354 0
99
+ H H50 1 0.11250902 0.91348757 0.02452596 1 0 0.399201 0 0.916542 0 0 0.371218 0 0.977827 0 0 0.381556 0 0.962565 0 0.631802 0 0.280897 0.36393 0 0.988576 0
100
+ H H51 1 0.61250765 0.58651354 0.97547353 1 0 0.399232 0 0.916503 0 0 0.371272 0 0.977753 0 0 0.381611 0 0.962491 0 0.631793 0 0.280908 0.363982 0 0.988508 0
101
+ H H52 1 0.11250627 0.58651264 0.52452647 1 0 0.399205 0 0.91654 0 0 0.371224 0 0.977824 0 0 0.381564 0 0.96256 0 0.631783 0 0.28089 0.363934 0 0.988578 0
102
+ H H53 1 0.61250765 0.91348757 0.47547455 1 0 0.399241 0 0.916502 0 0 0.371259 0 0.977781 0 0 0.381598 0 0.962517 0 0.631793 0 0.280913 0.36397 0 0.988533 0
103
+ H H54 1 0.88748963 0.08651197 0.97547201 1 0 0.399454 0 0.91624 0 0 0.371435 0 0.977553 0 0 0.381773 0 0.96229 0 0.63178 0 0.280988 0.364145 0 0.988307 0
104
+ H H55 1 0.38748962 0.41348690 0.02452748 1 0 0.399366 0 0.916341 0 0 0.371336 0 0.977679 0 0 0.381675 0 0.962414 0 0.631791 0 0.280957 0.364045 0 0.988434 0
105
+ C C56 1 0.59446244 0.12389765 0.64064997 1 0 0.415039 0 3.858795 0 0 0.398445 0 4.127167 0 0 0.420435 0 4.137709 0 0.689114 0 0.097481 0.383859 0 4.119408 0
106
+ C C57 1 0.09446518 0.37610302 0.35935206 1 0 0.414842 0 3.858945 0 0 0.398344 0 4.127174 0 0 0.420337 0 4.137716 0 0.689249 0 0.097471 0.383758 0 4.119416 0
107
+ C C58 1 0.40552932 0.62389561 0.85935409 1 0 0.41481 0 3.858666 0 0 0.398186 0 4.127056 0 0 0.420179 0 4.137599 0 0.688978 0 0.097376 0.383601 0 4.119301 0
108
+ C C59 1 0.90553209 0.87610098 0.14064389 1 0 0.415016 0 3.858691 0 0 0.398402 0 4.126914 0 0 0.420396 0 4.137454 0 0.689394 0 0.097463 0.383815 0 4.119158 0
109
+ C C60 1 0.40553483 0.87610550 0.35935459 1 0 0.414948 0 3.858712 0 0 0.398317 0 4.126974 0 0 0.420309 0 4.137517 0 0.689248 0 0.097435 0.383732 0 4.119215 0
110
+ C C61 1 0.90553622 0.62390284 0.64064439 1 0 0.415069 0 3.858456 0 0 0.398459 0 4.126819 0 0 0.420452 0 4.13736 0 0.689432 0 0.097439 0.383873 0 4.11906 0
111
+ C C62 1 0.59446933 0.37610754 0.14064997 1 0 0.414971 0 3.858827 0 0 0.398344 0 4.127232 0 0 0.42033 0 4.13778 0 0.689234 0 0.097456 0.383758 0 4.11948 0
112
+ C C63 1 0.09447069 0.12389313 0.85934952 1 0 0.415005 0 3.858813 0 0 0.398378 0 4.127204 0 0 0.420366 0 4.137749 0 0.689109 0 0.097474 0.383792 0 4.11945 0
113
+ C C64 1 0.53350567 0.02293795 0.68027631 1 0 -0.198872 0 3.678666 0 0 -0.218624 0 3.93546 0 0 -0.231787 0 3.9563 0 -0.092443 0 -0.104645 -0.210198 0 3.921463 0
114
+ C C65 1 0.03350840 0.47706182 0.31972470 1 0 -0.198838 0 3.6789 0 0 -0.218617 0 3.935625 0 0 -0.231783 0 3.956467 0 -0.092717 0 -0.104663 -0.210187 0 3.921619 0
115
+ C C66 1 0.46648748 0.52293772 0.81972470 1 0 -0.198887 0 3.678829 0 0 -0.218653 0 3.935647 0 0 -0.231817 0 3.956495 0 -0.092818 0 -0.104774 -0.210224 0 3.921642 0
116
+ C C67 1 0.96648612 0.97705887 0.18027226 1 0 -0.199102 0 3.678793 0 0 -0.218892 0 3.935491 0 0 -0.232055 0 3.956326 0 -0.092465 0 -0.104818 -0.210466 0 3.921506 0
117
+ C C68 1 0.46649161 0.97705978 0.31972825 1 0 -0.19904 0 3.67886 0 0 -0.21876 0 3.935548 0 0 -0.231922 0 3.956384 0 -0.092434 0 -0.104784 -0.210331 0 3.921547 0
118
+ C C69 1 0.96649300 0.52294133 0.68027124 1 0 -0.199132 0 3.678633 0 0 -0.218857 0 3.935416 0 0 -0.232021 0 3.956251 0 -0.0925 0 -0.10475 -0.210435 0 3.92143 0
119
+ C C70 1 0.53350842 0.47706272 0.18027682 1 0 -0.198668 0 3.678914 0 0 -0.21847 0 3.935655 0 0 -0.231632 0 3.956504 0 -0.092624 0 -0.104617 -0.210043 0 3.921654 0
120
+ C C71 1 0.03350978 0.02293614 0.81972470 1 0 -0.198698 0 3.678778 0 0 -0.218476 0 3.935564 0 0 -0.231637 0 3.956408 0 -0.092498 0 -0.104645 -0.210054 0 3.921574 0
121
+ C C72 1 0.53592252 0.02718803 0.74994524 1 0 -0.069632 0 3.771286 0 0 -0.091721 0 4.0259 0 0 -0.085245 0 4.045488 0 0.029998 0 -0.081033 -0.095374 0 4.012282 0
122
+ C C73 1 0.03592526 0.47281445 0.25005780 1 0 -0.069794 0 3.771581 0 0 -0.091854 0 4.026187 0 0 -0.085382 0 4.045788 0 0.030001 0 -0.081108 -0.095508 0 4.012571 0
123
+ C C74 1 0.46408026 0.52717966 0.75006236 1 0 -0.069691 0 3.771554 0 0 -0.091804 0 4.026143 0 0 -0.085326 0 4.045727 0 0.030018 0 -0.080979 -0.095453 0 4.012524 0
124
+ C C75 1 0.96407890 0.97281151 0.24993663 1 0 -0.069355 0 3.770022 0 0 -0.091732 0 4.026094 0 0 -0.085253 0 4.045678 0 0.030008 0 -0.080956 -0.095412 0 4.012461 0
125
+ C C76 1 0.46408301 0.97281512 0.25006287 1 0 -0.069312 0 3.769961 0 0 -0.091711 0 4.026018 0 0 -0.085229 0 4.045595 0 0.030185 0 -0.080968 -0.095383 0 4.012388 0
126
+ C C77 1 0.96408715 0.52719322 0.74993510 1 0 -0.069688 0 3.771604 0 0 -0.091753 0 4.026228 0 0 -0.085278 0 4.04582 0 0.030205 0 -0.081033 -0.095407 0 4.012606 0
127
+ C C78 1 0.53591564 0.47281355 0.24994322 1 0 -0.069886 0 3.771529 0 0 -0.091955 0 4.026129 0 0 -0.085479 0 4.045716 0 0.029946 0 -0.081122 -0.095619 0 4.012501 0
128
+ C C79 1 0.03591700 0.02718351 0.75005628 1 0 -0.069897 0 3.771498 0 0 -0.091983 0 4.026119 0 0 -0.085509 0 4.045707 0 0.030042 0 -0.081137 -0.095648 0 4.012489 0
129
+ C C80 1 0.60072893 0.13159244 0.78322095 1 0 0.024381 0 3.766274 0 0 0.013832 0 4.020188 0 0 0.002457 0 4.046847 0 0.293387 0 0.064289 0.020892 0 4.002215 0
130
+ C C81 1 0.10073167 0.36841004 0.21678159 1 0 0.024435 0 3.766342 0 0 0.013926 0 4.020211 0 0 0.00255 0 4.046872 0 0.29344 0 0.064342 0.020985 0 4.002241 0
131
+ C C82 1 0.39926697 0.63159041 0.71678311 1 0 0.024449 0 3.766162 0 0 0.013911 0 4.020095 0 0 0.002535 0 4.046758 0 0.293636 0 0.064337 0.020973 0 4.002112 0
132
+ C C83 1 0.89926974 0.86840619 0.28321487 1 0 0.032258 0 3.770909 0 0 0.013796 0 4.020249 0 0 0.002418 0 4.046912 0 0.293587 0 0.064294 0.020856 0 4.002281 0
133
+ C C84 1 0.39927248 0.86840890 0.21678513 1 0 0.032345 0 3.770793 0 0 0.01382 0 4.020148 0 0 0.002444 0 4.046808 0 0.293435 0 0.064321 0.020879 0 4.002185 0
134
+ C C85 1 0.89928488 0.63159041 0.78321436 1 0 0.024601 0 3.766261 0 0 0.01393 0 4.020366 0 0 0.002554 0 4.047029 0 0.293355 0 0.06437 0.020988 0 4.002399 0
135
+ C C86 1 0.60072755 0.36840913 0.28322044 1 0 0.024652 0 3.766321 0 0 0.01409 0 4.020239 0 0 0.002717 0 4.046898 0 0.293411 0 0.064427 0.021148 0 4.002266 0
136
+ C C87 1 0.10072891 0.13158973 0.71678006 1 0 0.024629 0 3.766391 0 0 0.014095 0 4.020284 0 0 0.002723 0 4.046944 0 0.29339 0 0.064418 0.021153 0 4.002312 0
137
+ C C88 1 0.66863623 0.23060879 0.74595974 1 0 -0.067583 0 3.770816 0 0 -0.08818 0 4.025512 0 0 -0.081873 0 4.045365 0 0.000297 0 -0.078426 -0.091719 0 4.011699 0
138
+ C C89 1 0.16864034 0.26939279 0.25404330 1 0 -0.067584 0 3.771005 0 0 -0.088192 0 4.025648 0 0 -0.081885 0 4.045501 0 0.000319 0 -0.078499 -0.091747 0 4.011836 0
139
+ C C90 1 0.33136105 0.73060313 0.75404634 1 0 -0.067519 0 3.771344 0 0 -0.088192 0 4.026041 0 0 -0.081884 0 4.045891 0 0.000388 0 -0.078505 -0.09172 0 4.012239 0
140
+ C C91 1 0.83136794 0.76938894 0.24595265 1 0 -0.067166 0 3.769634 0 0 -0.088087 0 4.025698 0 0 -0.081775 0 4.045542 0 0.000285 0 -0.078503 -0.091633 0 4.011893 0
141
+ C C92 1 0.33136380 0.76939346 0.25404735 1 0 -0.067208 0 3.769587 0 0 -0.088192 0 4.025702 0 0 -0.081885 0 4.045558 0 0.000369 0 -0.078486 -0.091744 0 4.011889 0
142
+ C C93 1 0.83137482 0.73061398 0.74595467 1 0 -0.067494 0 3.770822 0 0 -0.08812 0 4.025553 0 0 -0.081809 0 4.045398 0 0.00022 0 -0.078524 -0.091678 0 4.011748 0
143
+ C C94 1 0.66863760 0.26939369 0.24595873 1 0 -0.067664 0 3.771072 0 0 -0.088255 0 4.025748 0 0 -0.081947 0 4.045594 0 0.000304 0 -0.078519 -0.091789 0 4.011942 0
144
+ C C95 1 0.16863759 0.23060517 0.75404026 1 0 -0.067698 0 3.771126 0 0 -0.088307 0 4.025826 0 0 -0.082 0 4.045671 0 0.000316 0 -0.078526 -0.091841 0 4.01202 0
145
+ C C96 1 0.66556836 0.22696974 0.67621578 1 0 -0.209338 0 3.694989 0 0 -0.234223 0 3.959958 0 0 -0.247345 0 3.980961 0 -0.092553 0 -0.106175 -0.225793 0 3.945808 0
146
+ C C97 1 0.16557248 0.27303184 0.32378422 1 0 -0.209219 0 3.695035 0 0 -0.2341 0 3.959936 0 0 -0.247229 0 3.980936 0 -0.092585 0 -0.106121 -0.225674 0 3.945795 0
147
+ C C98 1 0.33442478 0.72696499 0.82378422 1 0 -0.209159 0 3.695118 0 0 -0.234085 0 3.960109 0 0 -0.247216 0 3.981113 0 -0.092328 0 -0.106138 -0.225652 0 3.945949 0
148
+ C C99 1 0.83443443 0.77302799 0.17621274 1 0 -0.209225 0 3.695144 0 0 -0.234191 0 3.960072 0 0 -0.247315 0 3.981081 0 -0.092643 0 -0.106152 -0.225754 0 3.945914 0
149
+ C C100 1 0.33442616 0.77303251 0.32378828 1 0 -0.209232 0 3.694963 0 0 -0.234102 0 3.959892 0 0 -0.24723 0 3.980893 0 -0.092643 0 -0.106134 -0.225674 0 3.945745 0
150
+ C C101 1 0.83443718 0.72697312 0.67621121 1 0 -0.209397 0 3.695018 0 0 -0.234264 0 3.95999 0 0 -0.247395 0 3.98099 0 -0.092766 0 -0.106152 -0.225834 0 3.945844 0
151
+ C C102 1 0.66557662 0.27303545 0.17621679 1 0 -0.20928 0 3.694983 0 0 -0.234198 0 3.959975 0 0 -0.247303 0 3.980986 0 -0.092537 0 -0.106172 -0.225769 0 3.945826 0
152
+ C C103 1 0.16557523 0.22696612 0.82378372 1 0 -0.209293 0 3.694988 0 0 -0.234226 0 3.960014 0 0 -0.247334 0 3.981022 0 -0.09253 0 -0.106182 -0.225795 0 3.945863 0
153
+ N N104 1 0.59153221 0.13756172 0.85455486 1 0 0.503089 0 3.923653 0 0 0.540753 0 4.206601 0 0 0.562979 0 4.217385 0 0.203693 0 0.0146 0.52602 0 4.199262 0
154
+ N N105 1 0.09152945 0.36244167 0.14544717 1 0 0.502909 0 3.924149 0 0 0.540552 0 4.207122 0 0 0.56278 0 4.217913 0 0.203617 0 0.014505 0.525819 0 4.199777 0
155
+ N N106 1 0.40846919 0.63755787 0.64544920 1 0 0.503124 0 3.924279 0 0 0.540829 0 4.207209 0 0 0.563056 0 4.217996 0 0.203531 0 0.014657 0.526096 0 4.19986 0
156
+ N N107 1 0.90846645 0.86244144 0.35454877 1 0 0.476487 0 3.963944 0 0 0.540802 0 4.207304 0 0 0.563031 0 4.218094 0 0.203524 0 0.014681 0.526068 0 4.199955 0
157
+ N N108 1 0.40847194 0.86244144 0.14545123 1 0 0.476349 0 3.963911 0 0 0.540793 0 4.207095 0 0 0.56302 0 4.217885 0 0.203538 0 0.014664 0.526058 0 4.199751 0
158
+ N N109 1 0.90847333 0.63756239 0.85454928 1 0 0.502969 0 3.924272 0 0 0.540639 0 4.207267 0 0 0.562866 0 4.218058 0 0.203583 0 0.01457 0.525905 0 4.199922 0
159
+ N N110 1 0.59152533 0.36244347 0.35455384 1 0 0.502762 0 3.924208 0 0 0.540456 0 4.207168 0 0 0.562682 0 4.217957 0 0.203711 0 0.014437 0.525723 0 4.19982 0
160
+ N N111 1 0.09152670 0.13755720 0.64544717 1 0 0.502723 0 3.924124 0 0 0.540415 0 4.207089 0 0 0.562639 0 4.217877 0 0.203639 0 0.014395 0.525682 0 4.199743 0
161
+ O O112 1 0.58636543 0.12279039 0.57484385 1 0 -0.690739 0 2.044123 0 0 -0.630769 0 2.268413 0 0 -0.658138 0 2.263182 0 -1.186999 0 -0.420769 -0.611417 0 2.271289 0
162
+ O O113 1 0.08636679 0.37720757 0.42515768 1 0 -0.690607 0 2.044178 0 0 -0.630718 0 2.268445 0 0 -0.658081 0 2.263198 0 -1.187056 0 -0.420768 -0.611368 0 2.271321 0
163
+ O O114 1 0.41362634 0.62279016 0.92515970 1 0 -0.690426 0 2.044039 0 0 -0.630567 0 2.268335 0 0 -0.657931 0 2.263091 0 -1.187118 0 -0.420679 -0.611215 0 2.271211 0
164
+ O O115 1 0.91362498 0.87720734 0.07483827 1 0 -0.690504 0 2.044093 0 0 -0.630636 0 2.268352 0 0 -0.657998 0 2.263103 0 -1.187181 0 -0.420717 -0.611283 0 2.271232 0
165
+ O O116 1 0.41363047 0.87720915 0.42516224 1 0 -0.690578 0 2.043992 0 0 -0.63062 0 2.268263 0 0 -0.657984 0 2.263015 0 -1.187152 0 -0.420704 -0.61127 0 2.271143 0
166
+ O O117 1 0.91362360 0.62279558 0.57483725 1 0 -0.69063 0 2.043942 0 0 -0.630667 0 2.268226 0 0 -0.658033 0 2.262979 0 -1.187196 0 -0.420748 -0.611317 0 2.271108 0
167
+ O O118 1 0.58637369 0.37721119 0.07484334 1 0 -0.690636 0 2.044102 0 0 -0.630757 0 2.268433 0 0 -0.65812 0 2.26319 0 -1.186978 0 -0.420802 -0.611405 0 2.27131 0
168
+ O O119 1 0.08637505 0.12278949 0.92515717 1 0 -0.690666 0 2.044092 0 0 -0.630775 0 2.268412 0 0 -0.658144 0 2.263179 0 -1.187009 0 -0.420798 -0.611422 0 2.271289 0
169
+ O O120 1 0.53122094 0.04753273 0.88694839 1 0 -0.4829 0 1.787629 0 0 -0.455483 0 2.011765 0 0 -0.468442 0 2.008077 0 -0.538644 0 -0.252073 -0.446643 0 2.014296 0
170
+ O O121 1 0.03121129 0.45247066 0.11305465 1 0 -0.482822 0 1.787609 0 0 -0.455377 0 2.011729 0 0 -0.46833 0 2.008031 0 -0.538711 0 -0.251988 -0.446533 0 2.014259 0
171
+ O O122 1 0.46878459 0.54753159 0.61305618 1 0 -0.483109 0 1.787829 0 0 -0.455609 0 2.011929 0 0 -0.468573 0 2.008246 0 -0.538576 0 -0.252092 -0.446767 0 2.014459 0
172
+ O O123 1 0.96878048 0.95247133 0.38694129 1 0 -0.474081 0 1.799868 0 0 -0.455552 0 2.011925 0 0 -0.468514 0 2.008237 0 -0.538517 0 -0.252078 -0.446712 0 2.014458 0
173
+ O O124 1 0.46879285 0.95246952 0.11305871 1 0 -0.473971 0 1.799734 0 0 -0.455553 0 2.01173 0 0 -0.46852 0 2.008057 0 -0.53858 0 -0.252091 -0.446715 0 2.014265 0
174
+ O O125 1 0.96878323 0.54752526 0.88694129 1 0 -0.482974 0 1.787545 0 0 -0.455527 0 2.01164 0 0 -0.468485 0 2.007946 0 -0.538584 0 -0.252058 -0.446683 0 2.014172 0
175
+ O O126 1 0.53120855 0.45247066 0.38694687 1 0 -0.482862 0 1.787808 0 0 -0.455359 0 2.011905 0 0 -0.468318 0 2.008219 0 -0.538792 0 -0.251975 -0.446521 0 2.014437 0
176
+ O O127 1 0.03121680 0.04753001 0.61305313 1 0 -0.4828 0 1.787742 0 0 -0.455297 0 2.011857 0 0 -0.468253 0 2.008169 0 -0.53871 0 -0.251952 -0.446459 0 2.014389 0
177
+ O O128 1 0.63885496 0.23349580 0.88463547 1 0 -0.479574 0 1.751754 0 0 -0.453879 0 1.971949 0 0 -0.465885 0 1.966677 0 -0.553548 0 -0.228085 -0.445732 0 1.975676 0
178
+ O O129 1 0.13884806 0.26650848 0.11536656 1 0 -0.479501 0 1.752076 0 0 -0.453807 0 1.972278 0 0 -0.465816 0 1.967008 0 -0.55336 0 -0.228079 -0.445661 0 1.976003 0
179
+ O O130 1 0.36115058 0.73349286 0.61537061 1 0 -0.479557 0 1.752085 0 0 -0.453821 0 1.972286 0 0 -0.465833 0 1.967018 0 -0.553342 0 -0.228078 -0.44567 0 1.976004 0
180
+ O O131 1 0.86114371 0.76650916 0.38462989 1 0 -0.470569 0 1.764056 0 0 -0.453822 0 1.972226 0 0 -0.465833 0 1.966957 0 -0.553294 0 -0.22809 -0.445674 0 1.975949 0
181
+ O O132 1 0.36114507 0.76651006 0.11537061 1 0 -0.470426 0 1.764106 0 0 -0.453793 0 1.972212 0 0 -0.465801 0 1.966946 0 -0.553272 0 -0.228071 -0.445643 0 1.975937 0
182
+ O O133 1 0.86115609 0.73349015 0.88462989 1 0 -0.479445 0 1.752255 0 0 -0.453728 0 1.97242 0 0 -0.465735 0 1.967151 0 -0.553261 0 -0.22802 -0.44558 0 1.976144 0
183
+ O O134 1 0.63884670 0.26650848 0.38463598 1 0 -0.479507 0 1.751889 0 0 -0.453753 0 1.972076 0 0 -0.465765 0 1.966806 0 -0.553399 0 -0.228069 -0.445606 0 1.975797 0
184
+ O O135 1 0.13884531 0.23349490 0.61536605 1 0 -0.479493 0 1.751862 0 0 -0.45374 0 1.972047 0 0 -0.465749 0 1.966777 0 -0.553402 0 -0.228018 -0.445591 0 1.975768 0
185
+ O O136 1 0.79822289 0.41943900 0.51324731 1 0 -0.920707 0 1.810965 0 0 -0.880872 0 1.983176 0 0 -0.899152 0 1.952468 0 -1.306007 0 -0.725025 -0.867756 0 2.004551 0
186
+ O O137 1 0.29822563 0.08055896 0.48675370 1 0 -0.92085 0 1.810813 0 0 -0.880914 0 1.983183 0 0 -0.899194 0 1.952477 0 -1.306021 0 -0.725083 -0.867798 0 2.004556 0
187
+ O O138 1 0.20177989 0.91944329 0.98675269 1 0 -0.920658 0 1.810984 0 0 -0.880778 0 1.983143 0 0 -0.899058 0 1.952436 0 -1.305986 0 -0.724978 -0.867661 0 2.00452 0
188
+ O O139 1 0.70177577 0.58055873 0.01324833 1 0 -0.92066 0 1.811022 0 0 -0.880818 0 1.983193 0 0 -0.899099 0 1.952487 0 -1.305993 0 -0.724989 -0.867701 0 2.004567 0
189
+ O O140 1 0.20177714 0.58055692 0.48675319 1 0 -0.920635 0 1.811036 0 0 -0.880767 0 1.983206 0 0 -0.899048 0 1.9525 0 -1.305991 0 -0.724979 -0.867651 0 2.004581 0
190
+ O O141 1 0.70177853 0.91944238 0.51324681 1 0 -0.920704 0 1.810937 0 0 -0.880842 0 1.983128 0 0 -0.899122 0 1.952421 0 -1.305982 0 -0.725016 -0.867725 0 2.004504 0
191
+ O O142 1 0.79822564 0.08056167 0.01324630 1 0 -0.920921 0 1.810741 0 0 -0.881029 0 1.983072 0 0 -0.899307 0 1.95236 0 -1.306009 0 -0.725094 -0.867915 0 2.004448 0
192
+ O O143 1 0.29822150 0.41943990 0.98675370 1 0 -0.920834 0 1.810801 0 0 -0.880926 0 1.983112 0 0 -0.899206 0 1.952402 0 -1.306013 0 -0.72506 -0.867811 0 2.004487 0
qmof_database/relaxed_structures/qmof-57f3005.cif ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C28(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.38859971
5
+ _cell_length_b 10.25410549
6
+ _cell_length_c 14.08922942
7
+ _cell_angle_alpha 73.10453687
8
+ _cell_angle_beta 71.68661639
9
+ _cell_angle_gamma 83.39818281
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C28(NO2)4
12
+ _chemical_formula_sum 'Zn2 H36 C56 N8 O16'
13
+ _cell_volume 1231.69648884
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 0.83910080 0.99178035 0.72793171 1 0 0.68036 0.795293 0 2.322004 0
34
+ Zn Zn1 1 0.16089915 0.00822147 0.27206833 1 0 0.680352 0.795305 0 2.322001 0
35
+ H H2 1 0.63889436 0.96453258 0.96068305 1 0 0.118059 0.094266 0 0.992828 0
36
+ H H3 1 0.36110564 0.03546821 0.03931791 1 0 0.118043 0.094248 0 0.992833 0
37
+ H H4 1 0.67945540 0.87264548 0.13525164 1 0 0.106932 0.112085 0 1.014206 0
38
+ H H5 1 0.32054247 0.12735324 0.86474949 1 0 0.106937 0.112072 0 1.014147 0
39
+ H H6 1 0.93718680 0.78604722 0.14659391 1 0 0.115815 0.136022 0 0.988781 0
40
+ H H7 1 0.06281107 0.21395150 0.85340651 1 0 0.115809 0.136032 0 0.988789 0
41
+ H H8 1 0.13073997 0.98899291 0.53615343 1 0 0.123795 0.104263 0 1.003345 0
42
+ H H9 1 0.86926345 0.01100694 0.46384630 1 0 0.123799 0.104253 0 1.003345 0
43
+ H H10 1 0.39809152 0.91362908 0.51647006 1 0 0.113203 0.11762 0 0.989832 0
44
+ H H11 1 0.60191073 0.08637176 0.48353184 1 0 0.113201 0.117649 0 0.989772 0
45
+ H H12 1 0.48606137 0.82845153 0.67561757 1 0 0.112809 0.11779 0 1.000307 0
46
+ H H13 1 0.51393863 0.17154926 0.32438551 1 0 0.11281 0.117777 0 1.000305 0
47
+ H H14 1 0.68181798 0.62845435 0.91334146 1 0 0.104298 0.118867 0 1.033656 0
48
+ H H15 1 0.31818063 0.37155152 0.08665801 1 0 0.104283 0.118852 0 1.033639 0
49
+ H H16 1 0.86565045 0.51284613 0.00612015 1 0 0.103431 0.109437 0 1.042517 0
50
+ H H17 1 0.13434715 0.48715769 0.99387855 1 0 0.103422 0.109449 0 1.042426 0
51
+ H H18 1 0.54975230 0.54478858 0.29683257 1 0 0.109027 0.110513 0 1.006578 0
52
+ H H19 1 0.45024158 0.45520087 0.70316992 1 0 0.109037 0.110542 0 1.00664 0
53
+ H H20 1 0.37033858 0.66606116 0.20396429 1 0 0.101992 0.097054 0 1.069822 0
54
+ H H21 1 0.62965854 0.33393041 0.79603707 1 0 0.101941 0.096994 0 1.069774 0
55
+ H H22 1 0.74865954 0.79744682 0.49810276 1 0 0.101282 0.111761 0 1.040326 0
56
+ H H23 1 0.25135508 0.20255327 0.50189244 1 0 0.101279 0.111832 0 1.040193 0
57
+ H H24 1 0.78497164 0.37506500 0.49600210 1 0 0.109638 0.136089 0 1.010432 0
58
+ H H25 1 0.21502836 0.62493581 0.50399673 1 0 0.109643 0.136085 0 1.01043 0
59
+ H H26 1 0.87731204 0.48918882 0.74088362 1 0 0.099923 0.097989 0 1.048561 0
60
+ H H27 1 0.12268801 0.51081097 0.25911470 1 0 0.09995 0.09803 0 1.048576 0
61
+ H H28 1 0.20244050 0.72593068 0.12631993 1 0 0.308042 0.297879 0 0.999914 0
62
+ H H29 1 0.79755491 0.27407207 0.87368158 1 0 0.30802 0.297828 0 0.999951 0
63
+ H H30 1 0.03154699 0.36733706 0.19686829 1 0 0.304474 0.371796 0 0.969141 0
64
+ H H31 1 0.96845200 0.63266168 0.80313189 1 0 0.304453 0.371805 0 0.969115 0
65
+ H H32 1 0.73978599 0.55345009 0.36556890 1 0 0.297768 0.34831 0 0.995089 0
66
+ H H33 1 0.26021626 0.44655076 0.63443016 1 0 0.297759 0.348231 0 0.995114 0
67
+ H H34 1 0.54819670 0.90633627 0.82484629 1 0 0.288112 0.354889 0 1.000784 0
68
+ H H35 1 0.45180218 0.09366451 0.17515420 1 0 0.288106 0.354877 0 1.000801 0
69
+ H H36 1 0.55739707 0.04314637 0.73553373 1 0 0.323838 0.400939 0 0.8715 0
70
+ H H37 1 0.44260069 0.95685438 0.26446699 1 0 0.323824 0.400919 0 0.871517 0
71
+ C C38 1 0.74917820 0.92648165 0.96817883 1 0 0.053741 0.105592 0 3.925299 0
72
+ C C39 1 0.25082169 0.07352118 0.03182243 1 0 0.053679 0.105508 0 3.925273 0
73
+ C C40 1 0.77333624 0.87508456 0.06579390 1 0 -0.080245 -0.122635 0 3.995444 0
74
+ C C41 1 0.22666168 0.12491314 0.93420814 1 0 -0.080246 -0.122556 0 3.995383 0
75
+ C C42 1 0.91488923 0.82663114 0.07173791 1 0 -0.060619 -0.061173 0 3.886063 0
76
+ C C43 1 0.08510970 0.17336862 0.92826349 1 0 -0.060634 -0.061248 0 3.886117 0
77
+ C C44 1 0.03196445 0.83270586 0.97870867 1 0 0.004105 -0.009808 0 3.998886 0
78
+ C C45 1 0.96803325 0.16729592 0.02129114 1 0 0.004097 -0.009865 0 3.998826 0
79
+ C C46 1 0.99882586 0.88810094 0.88264996 1 0 0.122618 0.127225 0 3.956279 0
80
+ C C47 1 0.00117073 0.11190081 0.11735081 1 0 0.122594 0.127304 0 3.956224 0
81
+ C C48 1 0.11448881 0.89840099 0.78384206 1 0 0.121254 0.124471 0 3.96184 0
82
+ C C49 1 0.88550884 0.10160180 0.21615897 1 0 0.121362 0.124572 0 3.961772 0
83
+ C C50 1 0.17100793 0.95107145 0.60417618 1 0 0.064311 0.116063 0 3.898673 0
84
+ C C51 1 0.82899543 0.04892941 0.39582406 1 0 0.064318 0.116157 0 3.898687 0
85
+ C C52 1 0.32194783 0.90997752 0.59353336 1 0 -0.073674 -0.110136 0 3.959014 0
86
+ C C53 1 0.67805329 0.09002329 0.40646877 1 0 -0.073704 -0.11028 0 3.958942 0
87
+ C C54 1 0.37006843 0.86312142 0.68120033 1 0 -0.063131 -0.071139 0 3.921187 0
88
+ C C55 1 0.62993270 0.13687939 0.31880180 1 0 -0.063091 -0.071008 0 3.92124 0
89
+ C C56 1 0.26538417 0.85616180 0.77955279 1 0 0.000409 -0.011893 0 4.007934 0
90
+ C C57 1 0.73461241 0.14383995 0.22044939 1 0 0.000354 -0.011958 0 4.0081 0
91
+ C C58 1 0.29758468 0.80410526 0.87658492 1 0 0.088167 0.079115 0 4.10924 0
92
+ C C59 1 0.70241308 0.19589549 0.12341651 1 0 0.08811 0.07903 0 4.109244 0
93
+ C C60 1 0.18435288 0.79102632 0.97132774 1 0 0.098488 0.095537 0 4.024753 0
94
+ C C61 1 0.81564365 0.20897644 0.02867281 1 0 0.098574 0.095659 0 4.024584 0
95
+ C C62 1 0.40381687 0.71862893 0.99783998 1 0 0.225274 0.299985 0 3.996829 0
96
+ C C63 1 0.59617972 0.28137281 0.00216291 1 0 0.225269 0.299975 0 3.996629 0
97
+ C C64 1 0.51300872 0.65471499 0.05241080 1 0 -0.00135 0.015484 0 4.022317 0
98
+ C C65 1 0.48698813 0.34528167 0.94758955 1 0 -0.001322 0.01552 0 4.022178 0
99
+ C C66 1 0.65372975 0.61049116 0.99709135 1 0 -0.083718 -0.101027 0 3.919957 0
100
+ C C67 1 0.34626796 0.38951062 0.00290775 1 0 -0.08368 -0.100947 0 3.919974 0
101
+ C C68 1 0.75645021 0.54556648 0.04925103 1 0 -0.082564 -0.081244 0 3.95173 0
102
+ C C69 1 0.24354883 0.45443124 0.95074722 1 0 -0.082588 -0.081404 0 3.951935 0
103
+ C C70 1 0.72057815 0.52173249 0.15731287 1 0 -0.022335 -0.062592 0 4.005262 0
104
+ C C71 1 0.27941999 0.47826113 0.84268643 1 0 -0.022313 -0.06254 0 4.005263 0
105
+ C C72 1 0.57973407 0.56452602 0.21271997 1 0 -0.077065 -0.077936 0 3.952103 0
106
+ C C73 1 0.42026429 0.43546353 0.78727943 1 0 -0.077063 -0.077955 0 3.952269 0
107
+ C C74 1 0.47796898 0.63160012 0.16044560 1 0 -0.087097 -0.109697 0 3.955531 0
108
+ C C75 1 0.52202681 0.36839549 0.83955590 1 0 -0.08713 -0.109741 0 3.955521 0
109
+ C C76 1 0.82935604 0.45236885 0.21404798 1 0 0.230964 0.57414 0 4.130972 0
110
+ C C77 1 0.17064301 0.54762889 0.78594530 1 0 0.231092 0.574386 0 4.130985 0
111
+ C C78 1 0.82213995 0.75953190 0.67735540 1 0 0.211352 0.580447 0 4.16721 0
112
+ C C79 1 0.17786566 0.24046903 0.32264010 1 0 0.21142 0.58041 0 4.167191 0
113
+ C C80 1 0.81367977 0.65468735 0.62519851 1 0 -0.024126 -0.028995 0 4.029259 0
114
+ C C81 1 0.18632813 0.34531259 0.37479884 1 0 -0.024164 -0.028964 0 4.029229 0
115
+ C C82 1 0.77252904 0.69124679 0.53344976 1 0 -0.094018 -0.201584 0 3.910207 0
116
+ C C83 1 0.22748105 0.30875423 0.46654620 1 0 -0.09402 -0.201698 0 3.910108 0
117
+ C C84 1 0.76334126 0.59153652 0.48571197 1 0 0.080583 0.327489 0 4.08162 0
118
+ C C85 1 0.23666877 0.40846552 0.51428378 1 0 0.080664 0.327597 0 4.081609 0
119
+ C C86 1 0.79327043 0.45413980 0.53137038 1 0 -0.09253 -0.216615 0 3.901432 0
120
+ C C87 1 0.20673186 0.54586003 0.46862888 1 0 -0.092567 -0.216674 0 3.901536 0
121
+ C C88 1 0.83423024 0.41814877 0.62307252 1 0 -0.02329 -0.027582 0 4.024317 0
122
+ C C89 1 0.16577206 0.58185105 0.37692745 1 0 -0.023301 -0.027528 0 4.024423 0
123
+ C C90 1 0.84565639 0.51822507 0.66953305 1 0 -0.093798 -0.138559 0 3.984193 0
124
+ C C91 1 0.15434574 0.48177781 0.33046631 1 0 -0.093807 -0.138641 0 3.984274 0
125
+ C C92 1 0.85565478 0.27142946 0.67689706 1 0 0.205731 0.576844 0 4.194088 0
126
+ C C93 1 0.14434079 0.72857022 0.32310435 1 0 0.20569 0.576781 0 4.194158 0
127
+ N N94 1 0.07174629 0.94602419 0.69650772 1 0 -0.314726 -0.249395 0 3.547102 0
128
+ N N95 1 0.92825590 0.05397767 0.30349185 1 0 -0.314724 -0.2495 0 3.547201 0
129
+ N N96 1 0.85817307 0.93200187 0.87962377 1 0 -0.314498 -0.247623 0 3.55445 0
130
+ N N97 1 0.14182351 0.06799988 0.12037770 1 0 -0.314442 -0.247613 0 3.554331 0
131
+ N N98 1 0.43343584 0.76085118 0.89393371 1 0 -0.332924 -0.400141 0 3.263591 0
132
+ N N99 1 0.56656075 0.23915056 0.10606847 1 0 -0.332848 -0.400028 0 3.263394 0
133
+ N N100 1 0.25402502 0.73640301 0.04684086 1 0 -0.363097 -0.291035 0 3.559095 0
134
+ N N101 1 0.74597162 0.26359772 0.95316081 1 0 -0.363162 -0.291062 0 3.559092 0
135
+ O O102 1 0.96013865 0.41939862 0.15395138 1 0 -0.322408 -0.48092 0 2.354354 0
136
+ O O103 1 0.03985708 0.58059801 0.84604992 1 0 -0.32247 -0.481071 0 2.354126 0
137
+ O O104 1 0.80053507 0.42678619 0.30986330 1 0 -0.291347 -0.514129 0 2.211742 0
138
+ O O105 1 0.19946179 0.57321046 0.69013990 1 0 -0.291378 -0.51415 0 2.21208 0
139
+ O O106 1 0.79529955 0.88541618 0.63556622 1 0 -0.321119 -0.552071 0 2.270278 0
140
+ O O107 1 0.20471278 0.11458487 0.36443068 1 0 -0.321184 -0.552113 0 2.270205 0
141
+ O O108 1 0.85287952 0.72399120 0.76330563 1 0 -0.314098 -0.566953 0 2.315625 0
142
+ O O109 1 0.14712053 0.27600858 0.23669553 1 0 -0.314103 -0.566904 0 2.315726 0
143
+ O O110 1 0.83039844 0.18129469 0.63708260 1 0 -0.328579 -0.533866 0 2.266278 0
144
+ O O111 1 0.16960050 0.81870507 0.36291667 1 0 -0.32856 -0.533849 0 2.266312 0
145
+ O O112 1 0.89069970 0.24092978 0.76079246 1 0 -0.328535 -0.584638 0 2.23172 0
146
+ O O113 1 0.10929133 0.75907084 0.23921041 1 0 -0.328509 -0.584606 0 2.231727 0
147
+ O O114 1 0.72357483 0.63208239 0.39660451 1 0 -0.377551 -0.478824 0 2.267549 0
148
+ O O115 1 0.27643302 0.36791859 0.60339121 1 0 -0.377549 -0.478761 0 2.267645 0
149
+ O O116 1 0.58828119 0.00114457 0.79769411 1 0 -0.561351 -0.723048 0 2.106777 0
150
+ O O117 1 0.41171892 0.99885420 0.20230512 1 0 -0.561336 -0.723014 0 2.106767 0
qmof_database/relaxed_structures/qmof-585047f.cif ADDED
@@ -0,0 +1,201 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaCdH12(C4O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.07252042
5
+ _cell_length_b 15.73169897
6
+ _cell_length_c 15.73171392
7
+ _cell_angle_alpha 78.46013030
8
+ _cell_angle_beta 63.43019167
9
+ _cell_angle_gamma 63.42988781
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaCdH12(C4O3)4
12
+ _chemical_formula_sum 'Ca4 Cd4 H48 C64 O48'
13
+ _cell_volume 2785.96931044
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
+ Ca Ca0 1 0.04369847 0.41266372 0.99996563 1 1.658472 0 0.901129 1.446064 0 1.479744 0
35
+ Ca Ca1 1 0.45639341 0.58722895 0.00002592 1 1.65803 0 0.900934 1.445548 0 1.479336 0
36
+ Ca Ca2 1 0.95639460 0.00002267 0.58722912 1 1.658032 0 0.900908 1.445512 0 1.479386 0
37
+ Ca Ca3 1 0.54370055 0.99996533 0.41266265 1 1.658416 0 0.901157 1.446139 0 1.479665 0
38
+ Cd Cd4 1 0.26723442 0.50002718 0.96556101 1 1.303842 0 0.801524 0.971237 0 2.055652 0
39
+ Cd Cd5 1 0.73286162 0.49997712 0.03441835 1 1.295096 0 0.801285 0.97158 0 2.054005 0
40
+ Cd Cd6 1 0.76723402 0.96556326 0.50002572 1 1.303835 0 0.801515 0.97126 0 2.055678 0
41
+ Cd Cd7 1 0.23286446 0.03441758 0.49997622 1 1.295055 0 0.801273 0.971563 0 2.053973 0
42
+ H H8 1 0.12238454 0.26625578 0.64571719 1 0.651919 0 0.298113 0.356855 0 0.985586 0
43
+ H H9 1 0.03432269 0.73372490 0.35437078 1 0.644605 0 0.297623 0.355641 0 0.986323 0
44
+ H H10 1 0.23188068 0.64584825 0.73380847 1 0.652834 0 0.297516 0.355304 0 0.987006 0
45
+ H H11 1 0.61149192 0.35438285 0.26596762 1 0.64692 0 0.297752 0.3553 0 0.988264 0
46
+ H H12 1 0.62238487 0.64571899 0.26625533 1 0.65183 0 0.298135 0.356916 0 0.985494 0
47
+ H H13 1 0.53432315 0.35437477 0.73372654 1 0.644701 0 0.297621 0.355676 0 0.986382 0
48
+ H H14 1 0.73188560 0.73380313 0.64584864 1 0.652898 0 0.297524 0.35528 0 0.987105 0
49
+ H H15 1 0.11149382 0.26596600 0.35438169 1 0.646952 0 0.297762 0.355299 0 0.988248 0
50
+ H H16 1 0.13363943 0.27150468 0.13495983 1 0.622323 0 0.32004 0.399069 0 0.904859 0
51
+ H H17 1 0.54015395 0.72839762 0.86499826 1 0.605288 0 0.320395 0.399356 0 0.904335 0
52
+ H H18 1 0.73127771 0.13501404 0.72839305 1 0.613762 0 0.32068 0.401026 0 0.902056 0
53
+ H H19 1 0.59462802 0.86512425 0.27150144 1 0.599044 0 0.320351 0.399479 0 0.904138 0
54
+ H H20 1 0.63363818 0.13495853 0.27150421 1 0.622476 0 0.320067 0.399118 0 0.904788 0
55
+ H H21 1 0.04015472 0.86499635 0.72839760 1 0.605256 0 0.320416 0.399387 0 0.904311 0
56
+ H H22 1 0.23127814 0.72839285 0.13501268 1 0.613774 0 0.320674 0.401008 0 0.90207 0
57
+ H H23 1 0.09462924 0.27150086 0.86512464 1 0.599047 0 0.320357 0.399485 0 0.90413 0
58
+ H H24 1 0.22001467 0.32129875 0.08325302 1 0.65709 0 0.302204 0.405946 0 0.922763 0
59
+ H H25 1 0.62460548 0.67865514 0.91673364 1 0.657481 0 0.302017 0.405408 0 0.923052 0
60
+ H H26 1 0.69671276 0.08328632 0.67851478 1 0.666162 0 0.302331 0.404981 0 0.923423 0
61
+ H H27 1 0.45845983 0.91683163 0.32133940 1 0.663322 0 0.302509 0.406274 0 0.922031 0
62
+ H H28 1 0.72001585 0.08325161 0.32129624 1 0.657116 0 0.30224 0.406006 0 0.922676 0
63
+ H H29 1 0.12460572 0.91673285 0.67865577 1 0.657497 0 0.302015 0.405378 0 0.923087 0
64
+ H H30 1 0.19671271 0.67851511 0.08328514 1 0.666161 0 0.302329 0.40498 0 0.923425 0
65
+ H H31 1 0.95846127 0.32133916 0.91683128 1 0.663339 0 0.30254 0.406314 0 0.921977 0
66
+ H H32 1 0.14505417 0.40992853 0.77558720 1 0.139594 0 0.118223 0.123483 0 1.021603 0
67
+ H H33 1 0.33052105 0.58992611 0.22466453 1 0.109876 0 0.118243 0.123258 0 1.020811 0
68
+ H H34 1 0.07932177 0.77559288 0.59015363 1 0.112215 0 0.117717 0.121813 0 1.022493 0
69
+ H H35 1 0.44522406 0.22453468 0.40975150 1 0.11291 0 0.118106 0.123145 0 1.021949 0
70
+ H H36 1 0.64505847 0.77558760 0.40992719 1 0.139635 0 0.118211 0.123438 0 1.021589 0
71
+ H H37 1 0.83051731 0.22466584 0.58992917 1 0.109812 0 0.118213 0.123271 0 1.020825 0
72
+ H H38 1 0.57932181 0.59015404 0.77559532 1 0.112415 0 0.117719 0.121818 0 1.022526 0
73
+ H H39 1 0.94522077 0.40975330 0.22453805 1 0.113113 0 0.118101 0.123144 0 1.021969 0
74
+ H H40 1 0.32704478 0.16989387 0.58813666 1 0.113503 0 0.114226 0.129962 0 1.024141 0
75
+ H H41 1 0.08502232 0.83028006 0.41168303 1 0.104704 0 0.114162 0.129949 0 1.022604 0
76
+ H H42 1 0.08480460 0.58820824 0.83022041 1 0.090555 0 0.11375 0.128528 0 1.022903 0
77
+ H H43 1 0.50306503 0.41192199 0.16962310 1 0.108731 0 0.114119 0.129543 0 1.023064 0
78
+ H H44 1 0.82704506 0.58813707 0.16989702 1 0.113541 0 0.114198 0.129881 0 1.024155 0
79
+ H H45 1 0.58502671 0.41168799 0.83027845 1 0.104553 0 0.114129 0.129933 0 1.022636 0
80
+ H H46 1 0.58481325 0.83021627 0.58820599 1 0.090406 0 0.113776 0.128555 0 1.02285 0
81
+ H H47 1 0.00306586 0.16962186 0.41192237 1 0.108614 0 0.114112 0.129516 0 1.02304 0
82
+ H H48 1 0.50484513 0.22616781 0.71885734 1 0.087112 0 0.104849 0.106242 0 1.044894 0
83
+ H H49 1 0.44987943 0.77385631 0.28102550 1 0.120686 0 0.105476 0.107451 0 1.042379 0
84
+ H H50 1 0.77616910 0.71903587 0.77408658 1 0.092153 0 0.105859 0.108299 0 1.041729 0
85
+ H H51 1 0.26914688 0.28095357 0.22610029 1 0.109617 0 0.105604 0.108031 0 1.042472 0
86
+ H H52 1 0.00484542 0.71885797 0.22616751 1 0.087086 0 0.104829 0.10621 0 1.044913 0
87
+ H H53 1 0.94988450 0.28102401 0.77385363 1 0.120634 0 0.105502 0.107488 0 1.042464 0
88
+ H H54 1 0.27617123 0.77408897 0.71903471 1 0.092186 0 0.105856 0.108287 0 1.041729 0
89
+ H H55 1 0.76914935 0.22609876 0.28095418 1 0.109594 0 0.105611 0.108048 0 1.042482 0
90
+ C C56 1 0.31841035 0.37978063 0.82446601 1 1.529131 0 0.227377 0.61282 0 4.136976 0
91
+ C C57 1 0.52264227 0.62022449 0.17550934 1 1.522863 0 0.227553 0.614473 0 4.134969 0
92
+ C C58 1 0.85703215 0.82455741 0.62041428 1 1.534741 0 0.225705 0.609484 0 4.136328 0
93
+ C C59 1 0.30204704 0.17543824 0.37968377 1 1.547365 0 0.227669 0.613149 0 4.133095 0
94
+ C C60 1 0.81841431 0.82446656 0.37978035 1 1.529045 0 0.227384 0.612864 0 4.136939 0
95
+ C C61 1 0.02264223 0.17551013 0.62022332 1 1.522904 0 0.227545 0.614426 0 4.134894 0
96
+ C C62 1 0.35703262 0.62041468 0.82456164 1 1.534802 0 0.225592 0.60934 0 4.136305 0
97
+ C C63 1 0.80204264 0.37968473 0.17544170 1 1.547941 0 0.227658 0.613204 0 4.133225 0
98
+ C C64 1 0.53549043 0.10798271 0.59541016 1 1.557159 0 0.227374 0.620924 0 4.140643 0
99
+ C C65 1 0.23896124 0.89208661 0.40446441 1 1.558913 0 0.228998 0.625277 0 4.139108 0
100
+ C C66 1 0.86898875 0.59547731 0.89212467 1 1.561817 0 0.227754 0.62325 0 4.138329 0
101
+ C C67 1 0.35642232 0.40449111 0.10787054 1 1.567011 0 0.228153 0.624019 0 4.141857 0
102
+ C C68 1 0.03549040 0.59541289 0.10798144 1 1.556905 0 0.227268 0.620768 0 4.140842 0
103
+ C C69 1 0.73896856 0.40446169 0.89208549 1 1.559835 0 0.228968 0.625245 0 4.138925 0
104
+ C C70 1 0.36899539 0.89212263 0.59547569 1 1.561878 0 0.227693 0.623099 0 4.138315 0
105
+ C C71 1 0.85642597 0.10786924 0.40449067 1 1.566981 0 0.228218 0.624161 0 4.141761 0
106
+ C C72 1 0.32437711 0.32313481 0.75555893 1 -0.030076 0 -0.015666 -0.026195 0 4.028807 0
107
+ C C73 1 0.40305298 0.67685202 0.24442189 1 -0.032893 0 -0.015942 -0.026729 0 4.027795 0
108
+ C C74 1 0.91996883 0.75567643 0.67708800 1 -0.082573 0 -0.015835 -0.02394 0 4.028594 0
109
+ C C75 1 0.35272936 0.24434676 0.32298064 1 -0.038387 0 -0.016026 -0.026815 0 4.028301 0
110
+ C C76 1 0.82437888 0.75556026 0.32313508 1 -0.029606 0 -0.01562 -0.026068 0 4.028656 0
111
+ C C77 1 0.90305460 0.24442168 0.67685215 1 -0.03294 0 -0.01593 -0.026675 0 4.027858 0
112
+ C C78 1 0.41996952 0.67708588 0.75567787 1 -0.082717 0 -0.015785 -0.023888 0 4.028361 0
113
+ C C79 1 0.85273047 0.32298279 0.24434757 1 -0.03829 0 -0.01607 -0.02682 0 4.028354 0
114
+ C C80 1 0.22391824 0.34741774 0.74137636 1 -0.044405 0 -0.088511 -0.227186 0 3.940409 0
115
+ C C81 1 0.31269563 0.65251919 0.25871714 1 0.014685 0 -0.089184 -0.227737 0 3.940852 0
116
+ C C82 1 0.03462590 0.74146954 0.65273465 1 0.002815 0 -0.088453 -0.226407 0 3.941908 0
117
+ C C83 1 0.42890159 0.25861340 0.34720325 1 -0.041139 0 -0.087517 -0.225108 0 3.93958 0
118
+ C C84 1 0.72392092 0.74137805 0.34741531 1 -0.044862 0 -0.088569 -0.227226 0 3.940451 0
119
+ C C85 1 0.81269537 0.25871959 0.65252092 1 0.014745 0 -0.089191 -0.227859 0 3.941025 0
120
+ C C86 1 0.53462853 0.65273368 0.74147235 1 0.002459 0 -0.088443 -0.22641 0 3.941792 0
121
+ C C87 1 0.92890352 0.34720295 0.25861407 1 -0.04139 0 -0.087454 -0.225026 0 3.939677 0
122
+ C C88 1 0.22327066 0.29201084 0.68213759 1 0.529333 0 0.08358 0.321511 0 4.117253 0
123
+ C C89 1 0.19740558 0.70796256 0.31790430 1 0.444174 0 0.082903 0.320353 0 4.112436 0
124
+ C C90 1 0.09455865 0.68222020 0.70809820 1 0.509172 0 0.082773 0.319551 0 4.118112 0
125
+ C C91 1 0.48488000 0.31789309 0.29174798 1 0.469883 0 0.08427 0.322 0 4.113511 0
126
+ C C92 1 0.72327238 0.68213828 0.29201048 1 0.5293 0 0.083534 0.321353 0 4.117388 0
127
+ C C93 1 0.69740611 0.31790769 0.70796281 1 0.444712 0 0.082921 0.320433 0 4.1124 0
128
+ C C94 1 0.59456545 0.70809157 0.68221990 1 0.50947 0 0.082695 0.319548 0 4.118171 0
129
+ C C95 1 0.98488076 0.29174890 0.31789431 1 0.469918 0 0.084259 0.321893 0 4.113797 0
130
+ C C96 1 0.32558166 0.21308356 0.63528442 1 -0.022285 0 -0.089569 -0.220484 0 3.901863 0
131
+ C C97 1 0.17393091 0.78698893 0.36463536 1 0.009057 0 -0.089435 -0.219345 0 3.898887 0
132
+ C C98 1 0.03907624 0.63539661 0.78706946 1 -0.004044 0 -0.089501 -0.217723 0 3.898787 0
133
+ C C99 1 0.46144195 0.36469577 0.21281631 1 0.027473 0 -0.090104 -0.220568 0 3.897374 0
134
+ C C100 1 0.82558367 0.63528542 0.21308401 1 -0.022225 0 -0.089531 -0.220331 0 3.901802 0
135
+ C C101 1 0.67393345 0.36463720 0.78698842 1 0.008771 0 -0.089433 -0.219313 0 3.899091 0
136
+ C C102 1 0.53908350 0.78706323 0.63539658 1 -0.003975 0 -0.089397 -0.2177 0 3.898839 0
137
+ C C103 1 0.96144450 0.21281531 0.36469428 1 0.027725 0 -0.090113 -0.220513 0 3.897374 0
138
+ C C104 1 0.42644594 0.19009696 0.64860807 1 -0.072656 0 -0.014382 -0.010663 0 3.997 0
139
+ C C105 1 0.26513205 0.80998703 0.35127183 1 0.023383 0 -0.01435 -0.014334 0 3.996701 0
140
+ C C106 1 0.92487529 0.64873143 0.81009182 1 -0.061841 0 -0.014032 -0.013131 0 3.998252 0
141
+ C C107 1 0.38356135 0.35129338 0.18991009 1 -0.064749 0 -0.015036 -0.013845 0 3.997548 0
142
+ C C108 1 0.92644706 0.64860908 0.19009673 1 -0.07269 0 -0.014356 -0.010667 0 3.997047 0
143
+ C C109 1 0.76513521 0.35127315 0.80998539 1 0.023398 0 -0.014361 -0.01443 0 3.996956 0
144
+ C C110 1 0.42488115 0.81008852 0.64872882 1 -0.061814 0 -0.013993 -0.013004 0 3.998107 0
145
+ C C111 1 0.88356349 0.18991000 0.35129315 1 -0.064962 0 -0.015042 -0.013893 0 3.997578 0
146
+ C C112 1 0.42627407 0.24461406 0.70895350 1 0.025611 0 -0.085815 -0.127975 0 3.942588 0
147
+ C C113 1 0.37984341 0.75540505 0.29097181 1 -0.069252 0 -0.085337 -0.126701 0 3.938437 0
148
+ C C114 1 0.86465215 0.70910940 0.75562198 1 0.060091 0 -0.086593 -0.130145 0 3.943265 0
149
+ C C115 1 0.32927828 0.29092130 0.24447987 1 0.006352 0 -0.086565 -0.129432 0 3.942098 0
150
+ C C116 1 0.92627546 0.70895331 0.24461526 1 0.025582 0 -0.085828 -0.127999 0 3.942592 0
151
+ C C117 1 0.87984666 0.29096995 0.75540515 1 -0.069343 0 -0.085317 -0.126664 0 3.938525 0
152
+ C C118 1 0.36465657 0.75562046 0.70911021 1 0.060104 0 -0.086656 -0.130216 0 3.94326 0
153
+ C C119 1 0.82927776 0.24448131 0.29092111 1 0.006304 0 -0.086604 -0.129511 0 3.942138 0
154
+ O O120 1 0.21679078 0.42483317 0.88992114 1 -1.211783 0 -0.380032 -0.645644 0 2.3367 0
155
+ O O121 1 0.53150823 0.57514625 0.11009035 1 -1.198425 0 -0.379935 -0.64542 0 2.336222 0
156
+ O O122 1 0.89326873 0.88994389 0.57524335 1 -1.203863 0 -0.379741 -0.644458 0 2.33473 0
157
+ O O123 1 0.35852505 0.11009167 0.42485562 1 -1.201507 0 -0.380529 -0.646001 0 2.334884 0
158
+ O O124 1 0.71679341 0.88992009 0.42483437 1 -1.211702 0 -0.380039 -0.645731 0 2.336762 0
159
+ O O125 1 0.03150862 0.11009203 0.57514537 1 -1.198409 0 -0.379908 -0.645419 0 2.336321 0
160
+ O O126 1 0.39327353 0.57524143 0.88994487 1 -1.203956 0 -0.379675 -0.644335 0 2.33468 0
161
+ O O127 1 0.85852522 0.42485241 0.11009278 1 -1.201414 0 -0.380528 -0.646 0 2.334868 0
162
+ O O128 1 0.40734900 0.38414812 0.82164764 1 -1.168324 0 -0.299275 -0.534606 0 2.205535 0
163
+ O O129 1 0.61312092 0.61600016 0.17823796 1 -1.165258 0 -0.299257 -0.535845 0 2.205849 0
164
+ O O130 1 0.77083645 0.82177119 0.61612359 1 -1.162713 0 -0.297029 -0.531864 0 2.207529 0
165
+ O O131 1 0.20882109 0.17813958 0.38396320 1 -1.163816 0 -0.298348 -0.53356 0 2.205742 0
166
+ O O132 1 0.90735307 0.82164805 0.38414706 1 -1.168358 0 -0.299274 -0.534601 0 2.205606 0
167
+ O O133 1 0.11312789 0.17823798 0.61599290 1 -1.165304 0 -0.299269 -0.535784 0 2.205605 0
168
+ O O134 1 0.27083763 0.61612601 0.82177313 1 -1.162544 0 -0.297009 -0.531857 0 2.207525 0
169
+ O O135 1 0.70881998 0.38396457 0.17814270 1 -1.164412 0 -0.298339 -0.533601 0 2.20592 0
170
+ O O136 1 0.62292915 0.07660351 0.61754242 1 -1.168377 0 -0.310197 -0.560891 0 2.247514 0
171
+ O O137 1 0.31726637 0.92334264 0.38233186 1 -1.159429 0 -0.311813 -0.563864 0 2.245632 0
172
+ O O138 1 0.75941229 0.61763768 0.92338194 1 -1.161537 0 -0.310748 -0.563166 0 2.245378 0
173
+ O O139 1 0.30029238 0.38230963 0.07661866 1 -1.164676 0 -0.310586 -0.562363 0 2.24842 0
174
+ O O140 1 0.12292896 0.61754459 0.07660214 1 -1.168402 0 -0.31014 -0.560795 0 2.247541 0
175
+ O O141 1 0.81727127 0.38233191 0.92334371 1 -1.159298 0 -0.311857 -0.563907 0 2.245606 0
176
+ O O142 1 0.25942028 0.92338082 0.61763538 1 -1.161407 0 -0.310685 -0.563099 0 2.245384 0
177
+ O O143 1 0.80029259 0.07661908 0.38231062 1 -1.164583 0 -0.310647 -0.562462 0 2.248439 0
178
+ O O144 1 0.54023618 0.07138689 0.52783693 1 -1.225061 0 -0.384924 -0.650214 0 2.275738 0
179
+ O O145 1 0.13959308 0.92872569 0.47208301 1 -1.231432 0 -0.384865 -0.650509 0 2.27568 0
180
+ O O146 1 0.93173555 0.52782150 0.92872417 1 -1.237342 0 -0.384181 -0.648977 0 2.275824 0
181
+ O O147 1 0.38811300 0.47215411 0.07123596 1 -1.226582 0 -0.384851 -0.650676 0 2.27733 0
182
+ O O148 1 0.04023633 0.52783858 0.07138651 1 -1.224787 0 -0.384874 -0.65013 0 2.275781 0
183
+ O O149 1 0.63959790 0.47207785 0.92872799 1 -1.232512 0 -0.384799 -0.650449 0 2.275558 0
184
+ O O150 1 0.43174408 0.92872040 0.52781643 1 -1.237509 0 -0.384247 -0.648999 0 2.275786 0
185
+ O O151 1 0.88811403 0.07123460 0.47215391 1 -1.226579 0 -0.384835 -0.650686 0 2.277311 0
186
+ O O152 1 0.12216250 0.31834280 0.67415818 1 -1.175473 0 -0.365811 -0.470275 0 2.302482 0
187
+ O O153 1 0.11463010 0.68161614 0.32596792 1 -1.172929 0 -0.365481 -0.468741 0 2.299311 0
188
+ O O154 1 0.20365427 0.67422583 0.68171629 1 -1.178253 0 -0.364973 -0.468598 0 2.304174 0
189
+ O O155 1 0.55952796 0.32604833 0.31810699 1 -1.172325 0 -0.366148 -0.469254 0 2.30305 0
190
+ O O156 1 0.62216408 0.67415922 0.31834303 1 -1.175348 0 -0.365756 -0.470201 0 2.30246 0
191
+ O O157 1 0.61462789 0.32597464 0.68161786 1 -1.17297 0 -0.365455 -0.468777 0 2.299288 0
192
+ O O158 1 0.70366066 0.68171109 0.67422676 1 -1.178381 0 -0.365002 -0.468599 0 2.304266 0
193
+ O O159 1 0.05952994 0.31810537 0.32604792 1 -1.172397 0 -0.366116 -0.469176 0 2.303229 0
194
+ O O160 1 0.16825904 0.29982021 0.07460609 1 -1.280473 0 -0.613328 -0.811349 0 1.920601 0
195
+ O O161 1 0.54274313 0.70010217 0.92535599 1 -1.262088 0 -0.613328 -0.810656 0 1.920148 0
196
+ O O162 1 0.75711128 0.07468734 0.69997907 1 -1.280304 0 -0.613657 -0.812353 0 1.917443 0
197
+ O O163 1 0.53170253 0.92546071 0.29987980 1 -1.262606 0 -0.61396 -0.811902 0 1.920019 0
198
+ O O164 1 0.66826126 0.07460426 0.29981790 1 -1.280662 0 -0.613392 -0.811454 0 1.920463 0
199
+ O O165 1 0.04274349 0.92535508 0.70010286 1 -1.262061 0 -0.613327 -0.810622 0 1.920201 0
200
+ O O166 1 0.25711118 0.69997923 0.07468718 1 -1.280329 0 -0.613656 -0.812347 0 1.917463 0
201
+ O O167 1 0.03170318 0.29987946 0.92546060 1 -1.262626 0 -0.613994 -0.811934 0 1.920044 0
qmof_database/relaxed_structures/qmof-5bf7e0d.cif ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH15C21S3N5O6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.52108571
5
+ _cell_length_b 10.94678405
6
+ _cell_length_c 12.60100000
7
+ _cell_angle_alpha 95.83643616
8
+ _cell_angle_beta 114.43438250
9
+ _cell_angle_gamma 113.61796550
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH15C21S3N5O6
12
+ _chemical_formula_sum 'Cd2 H30 C42 S6 N10 O12'
13
+ _cell_volume 1146.73250888
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.42129089 0.85429439 0.06593555 1 0 1.164896 0 1.676816 0 0 0.967181 0 2.126056 0 0 1.025677 0 2.07371 0 1.301398 0 0.793171 0.926186 0 2.161271 0
50
+ Cd Cd1 1 0.57870879 0.14570467 0.93406211 1 0 1.164906 0 1.676848 0 0 0.967185 0 2.126091 0 0 1.025681 0 2.073745 0 1.301429 0 0.793171 0.926189 0 2.161305 0
51
+ H H2 1 0.82944734 0.86399913 0.09217099 1 0 0.134189 0 0.924271 0 0 0.151658 0 0.975685 0 0 0.153628 0 0.975349 0 0.102842 0 0.111003 0.15022 0 0.976151 0
52
+ H H3 1 0.17055129 0.13599994 0.90783028 1 0 0.134203 0 0.924252 0 0 0.151672 0 0.975668 0 0 0.153642 0 0.975331 0 0.102845 0 0.111046 0.150235 0 0.976129 0
53
+ H H4 1 0.79184119 0.82344766 0.93876216 1 0 0.12808 0 0.947632 0 0 0.139035 0 1.011628 0 0 0.141625 0 1.009713 0 0.094011 0 0.10875 0.137413 0 1.012698 0
54
+ H H5 1 0.20815686 0.17655036 0.06123882 1 0 0.128082 0 0.9476 0 0 0.139023 0 1.011611 0 0 0.141614 0 1.009697 0 0.093983 0 0.108754 0.137401 0 1.012682 0
55
+ H H6 1 0.71090838 0.90706835 0.71808679 1 0 0.146395 0 0.914273 0 0 0.159058 0 0.968577 0 0 0.162321 0 0.966428 0 0.11835 0 0.116889 0.156814 0 0.970188 0
56
+ H H7 1 0.28909084 0.09293177 0.28191239 1 0 0.146406 0 0.914232 0 0 0.159059 0 0.96855 0 0 0.162321 0 0.966403 0 0.118345 0 0.116888 0.156815 0 0.970163 0
57
+ H H8 1 0.67416819 0.96110751 0.58482111 1 0 0.143475 0 0.916228 0 0 0.158741 0 0.970708 0 0 0.161741 0 0.968913 0 0.105853 0 0.115346 0.15643 0 0.972544 0
58
+ H H9 1 0.32583032 0.03888945 0.41517755 1 0 0.143485 0 0.916213 0 0 0.158763 0 0.970668 0 0 0.161765 0 0.968871 0 0.105839 0 0.115361 0.156453 0 0.972505 0
59
+ H H10 1 0.19217494 0.24680231 0.74963085 1 0 0.133972 0 0.959512 0 0 0.13957 0 1.031378 0 0 0.143045 0 1.029281 0 0.141164 0 0.103345 0.137077 0 1.033015 0
60
+ H H11 1 0.80782636 0.75319781 0.25037144 1 0 0.133993 0 0.959523 0 0 0.139588 0 1.031383 0 0 0.143063 0 1.029285 0 0.141185 0 0.10335 0.137096 0 1.033021 0
61
+ H H12 1 0.01937343 0.08811835 0.63134392 1 0 0.139289 0 0.919347 0 0 0.153118 0 0.975339 0 0 0.156329 0 0.973234 0 0.097832 0 0.108643 0.150463 0 0.977626 0
62
+ H H13 1 0.98062834 0.91188072 0.36865685 1 0 0.139282 0 0.919362 0 0 0.153108 0 0.975353 0 0 0.156317 0 0.973251 0 0.097802 0 0.108632 0.150453 0 0.977641 0
63
+ H H14 1 0.25833397 0.82024573 0.76909248 1 0 0.089709 0 0.931681 0 0 0.096718 0 0.996912 0 0 0.099881 0 0.993588 0 0.122216 0 0.117074 0.094366 0 0.999383 0
64
+ H H15 1 0.74166291 0.17975018 0.23090394 1 0 0.089708 0 0.931631 0 0 0.096677 0 0.996899 0 0 0.099839 0 0.993575 0 0.122169 0 0.11705 0.094324 0 0.999373 0
65
+ H H16 1 0.03521637 0.63571370 0.56805247 1 0 0.090533 0 1.002444 0 0 0.096646 0 1.072461 0 0 0.09919 0 1.072682 0 0.062643 0 0.096391 0.094806 0 1.072414 0
66
+ H H17 1 0.96478038 0.36428010 0.43194452 1 0 0.090524 0 1.002471 0 0 0.096645 0 1.072486 0 0 0.099189 0 1.072708 0 0.062554 0 0.096382 0.094804 0 1.072439 0
67
+ H H18 1 0.88052816 0.38916085 0.56597880 1 0 0.103032 0 0.947825 0 0 0.111214 0 1.015198 0 0 0.11419 0 1.01277 0 0.095805 0 0.106529 0.109054 0 1.016858 0
68
+ H H19 1 0.11946917 0.61083401 0.43401927 1 0 0.103025 0 0.947829 0 0 0.111178 0 1.015231 0 0 0.114155 0 1.012801 0 0.095852 0 0.106522 0.109026 0 1.016883 0
69
+ H H20 1 0.83759825 0.22304677 0.68379516 1 0 0.102294 0 0.947229 0 0 0.113226 0 1.008328 0 0 0.115944 0 1.007598 0 0.090246 0 0.103876 0.1112 0 1.009109 0
70
+ H H21 1 0.16240176 0.77694914 0.31620472 1 0 0.102289 0 0.947269 0 0 0.113224 0 1.008371 0 0 0.115943 0 1.00764 0 0.090243 0 0.103861 0.111196 0 1.009151 0
71
+ H H22 1 0.90263200 0.18147219 0.88565780 1 0 0.118829 0 0.972478 0 0 0.126897 0 1.037101 0 0 0.130504 0 1.034864 0 0.150063 0 0.105881 0.124379 0 1.038437 0
72
+ H H23 1 0.09736930 0.81852793 0.11434449 1 0 0.118928 0 0.97242 0 0 0.126964 0 1.037064 0 0 0.130568 0 1.034833 0 0.150091 0 0.105918 0.124447 0 1.0384 0
73
+ H H24 1 0.06423358 0.27293457 0.11313149 1 0 0.122337 0 0.933281 0 0 0.135334 0 0.98753 0 0 0.13882 0 0.984584 0 0.140749 0 0.114727 0.132811 0 0.989729 0
74
+ H H25 1 0.93576577 0.72706766 0.88686951 1 0 0.122343 0 0.933285 0 0 0.135341 0 0.987522 0 0 0.138826 0 0.984576 0 0.140377 0 0.114742 0.132818 0 0.989719 0
75
+ H H26 1 0.28933165 0.47617084 0.30544046 1 0 0.107295 0 0.952812 0 0 0.114632 0 1.018407 0 0 0.117704 0 1.017524 0 0.098911 0 0.102572 0.11252 0 1.018988 0
76
+ H H27 1 0.71066887 0.52383350 0.69456034 1 0 0.10724 0 0.952864 0 0 0.114618 0 1.018398 0 0 0.11769 0 1.017514 0 0.098896 0 0.102573 0.1125 0 1.018995 0
77
+ H H28 1 0.43849961 0.70845394 0.28360308 1 0 0.0719 0 0.957318 0 0 0.078503 0 1.028525 0 0 0.080757 0 1.026052 0 0.091205 0 0.108866 0.076748 0 1.030465 0
78
+ H H29 1 0.56150183 0.29154829 0.71639547 1 0 0.071902 0 0.957327 0 0 0.078494 0 1.028541 0 0 0.080747 0 1.026071 0 0.091234 0 0.108867 0.076739 0 1.030481 0
79
+ H H30 1 0.30753182 0.94392213 0.59928805 1 0 0.396284 0 0.909695 0 0 0.363424 0 0.990937 0 0 0.377693 0 0.971466 0 0.642641 0 0.289687 0.353471 0 1.000958 0
80
+ H H31 1 0.69247124 0.05608115 0.40071354 1 0 0.396284 0 0.909712 0 0 0.363422 0 0.990953 0 0 0.377692 0 0.971471 0 0.642659 0 0.289687 0.353471 0 1.000974 0
81
+ C C32 1 0.48149720 0.60263235 0.80325476 1 0 0.38925 0 3.800647 0 0 0.370038 0 4.094306 0 0 0.391995 0 4.101838 0 0.985573 0 0.247272 0.355187 0 4.089809 0
82
+ C C33 1 0.51850143 0.39736672 0.19674572 1 0 0.389231 0 3.800527 0 0 0.369932 0 4.094324 0 0 0.391887 0 4.101855 0 0.985592 0 0.247235 0.355082 0 4.089826 0
83
+ C C34 1 0.45015716 0.62521427 0.61951727 1 0 0.384264 0 3.822482 0 0 0.366247 0 4.114636 0 0 0.387591 0 4.122185 0 1.004953 0 0.245869 0.351892 0 4.109156 0
84
+ C C35 1 0.54984310 0.37478585 0.38048387 1 0 0.384261 0 3.822451 0 0 0.366238 0 4.114602 0 0 0.387582 0 4.122149 0 1.004953 0 0.245874 0.351882 0 4.109125 0
85
+ C C36 1 0.29812102 0.41684986 0.62986849 1 0 0.37302 0 3.836415 0 0 0.354903 0 4.13076 0 0 0.375648 0 4.139889 0 1.00344 0 0.241256 0.340786 0 4.124675 0
86
+ C C37 1 0.70188028 0.58315026 0.37013221 1 0 0.373158 0 3.836355 0 0 0.355016 0 4.130735 0 0 0.375761 0 4.139863 0 1.003242 0 0.241325 0.340898 0 4.124651 0
87
+ C C38 1 0.73936549 0.83489019 0.99575686 1 0 -0.306612 0 3.655614 0 0 -0.339984 0 3.908622 0 0 -0.344186 0 3.913256 0 -0.123199 0 -0.151806 -0.337404 0 3.905531 0
88
+ C C39 1 0.26063256 0.16510782 0.00424332 1 0 -0.306632 0 3.655633 0 0 -0.339995 0 3.908628 0 0 -0.344195 0 3.91326 0 -0.123201 0 -0.151872 -0.337416 0 3.905531 0
89
+ C C40 1 0.70336566 0.95551202 0.98000406 1 0 0.715746 0 3.861922 0 0 0.667492 0 4.157753 0 0 0.701494 0 4.151805 0 1.605731 0 0.198978 0.644255 0 4.161295 0
90
+ C C41 1 0.29663135 0.04448599 0.01999576 1 0 0.715639 0 3.862036 0 0 0.66741 0 4.157832 0 0 0.701412 0 4.151885 0 1.605739 0 0.198928 0.644186 0 4.161359 0
91
+ C C42 1 0.61666572 0.89717732 0.63026045 1 0 -0.31339 0 3.636169 0 0 -0.34992 0 3.898456 0 0 -0.354086 0 3.901504 0 -0.14418 0 -0.145513 -0.347346 0 3.896817 0
92
+ C C43 1 0.38333395 0.10282175 0.36973959 1 0 -0.313446 0 3.636159 0 0 -0.349961 0 3.898427 0 0 -0.35413 0 3.90148 0 -0.143979 0 -0.145525 -0.347376 0 3.896763 0
93
+ C C44 1 0.52029131 0.95688774 0.65634257 1 0 0.72524 0 3.775644 0 0 0.675792 0 4.080436 0 0 0.70914 0 4.072149 0 1.587255 0 0.228967 0.653231 0 4.085257 0
94
+ C C45 1 0.47970895 0.04311238 0.34365776 1 0 0.725236 0 3.775622 0 0 0.675784 0 4.080407 0 0 0.709133 0 4.07212 0 1.587263 0 0.228954 0.653224 0 4.08523 0
95
+ C C46 1 0.14525797 0.16480784 0.66507892 1 0 -0.31265 0 3.610564 0 0 -0.347126 0 3.86409 0 0 -0.351939 0 3.867854 0 -0.156882 0 -0.154209 -0.34376 0 3.861659 0
96
+ C C47 1 0.85474334 0.83519228 0.33492257 1 0 -0.312764 0 3.61075 0 0 -0.347168 0 3.86416 0 0 -0.351979 0 3.867921 0 -0.15691 0 -0.154233 -0.343806 0 3.861736 0
97
+ C C48 1 0.24033900 0.08573216 0.68601801 1 0 0.726403 0 3.832251 0 0 0.679192 0 4.130647 0 0 0.713266 0 4.122519 0 1.601812 0 0.215677 0.656116 0 4.135223 0
98
+ C C49 1 0.75966335 0.91426796 0.31398384 1 0 0.726412 0 3.832155 0 0 0.679175 0 4.130595 0 0 0.713248 0 4.122467 0 1.60183 0 0.215681 0.6561 0 4.135172 0
99
+ C C50 1 0.18976784 0.71236636 0.76477367 1 0 0.165739 0 3.660252 0 0 0.133875 0 3.912903 0 0 0.142482 0 3.928811 0 0.48467 0 0.058363 0.128448 0 3.902037 0
100
+ C C51 1 0.81022800 0.28762955 0.23522239 1 0 0.165677 0 3.660358 0 0 0.133879 0 3.912968 0 0 0.142488 0 3.928873 0 0.484446 0 0.058364 0.128451 0 3.902101 0
101
+ C C52 1 0.06550112 0.60758997 0.65203426 1 0 -0.112988 0 3.721629 0 0 -0.125255 0 3.971992 0 0 -0.132545 0 3.994096 0 0.004612 0 -0.087142 -0.120553 0 3.956782 0
102
+ C C53 1 0.93449459 0.39240383 0.34796316 1 0 -0.113044 0 3.72177 0 0 -0.125324 0 3.972083 0 0 -0.132618 0 3.994188 0 0.004771 0 -0.087182 -0.120624 0 3.956877 0
103
+ C C54 1 0.98106850 0.47250156 0.65102517 1 0 -0.042717 0 3.676788 0 0 -0.06957 0 3.929528 0 0 -0.067547 0 3.948117 0 -0.047573 0 -0.063466 -0.070168 0 3.91654 0
104
+ C C55 1 0.01892988 0.52749330 0.34897326 1 0 -0.042603 0 3.676808 0 0 -0.069416 0 3.929536 0 0 -0.067392 0 3.948123 0 -0.047824 0 -0.0634 -0.070021 0 3.916545 0
105
+ C C56 1 0.02199049 0.44218743 0.76288408 1 0 0.02998 0 3.7918 0 0 0.046064 0 4.021596 0 0 0.043595 0 4.046582 0 0.030073 0 -0.001855 0.04737 0 4.005327 0
106
+ C C57 1 0.97800952 0.55780848 0.23711501 1 0 0.029963 0 3.791856 0 0 0.046038 0 4.021651 0 0 0.043569 0 4.046636 0 0.030185 0 -0.00181 0.047346 0 4.005382 0
107
+ C C58 1 0.93663840 0.30626538 0.76940380 1 0 -0.094266 0 3.730346 0 0 -0.114247 0 3.982115 0 0 -0.11848 0 4.006111 0 -0.061818 0 -0.083787 -0.11145 0 3.966232 0
108
+ C C59 1 0.06336174 0.69373264 0.23059472 1 0 -0.094254 0 3.730475 0 0 -0.114241 0 3.982241 0 0 -0.118476 0 4.006239 0 -0.06186 0 -0.083787 -0.111442 0 3.966357 0
109
+ C C60 1 0.97250712 0.28304454 0.87999455 1 0 -0.09194 0 3.707844 0 0 -0.117278 0 3.96318 0 0 -0.119948 0 3.985318 0 -0.025008 0 -0.084645 -0.115087 0 3.947907 0
110
+ C C61 1 0.02749256 0.71695453 0.12000629 1 0 -0.09204 0 3.707934 0 0 -0.117351 0 3.963281 0 0 -0.120019 0 3.985412 0 -0.025035 0 -0.084676 -0.115163 0 3.948012 0
111
+ C C62 1 0.09837372 0.39415847 0.99262695 1 0 0.025941 0 3.780574 0 0 0.04318 0 4.013 0 0 0.040314 0 4.037407 0 -0.035583 0 -0.00088 0.044823 0 3.996676 0
112
+ C C63 1 0.90162712 0.60584270 0.00737289 1 0 0.025893 0 3.780597 0 0 0.043143 0 4.013036 0 0 0.040265 0 4.037433 0 -0.035945 0 -0.000892 0.044787 0 3.996711 0
113
+ C C64 1 0.13555729 0.37535529 0.10906801 1 0 -0.037954 0 3.645793 0 0 -0.063178 0 3.892945 0 0 -0.060155 0 3.909484 0 -0.038042 0 -0.059744 -0.065157 0 3.882229 0
114
+ C C65 1 0.86444251 0.62464588 0.89093226 1 0 -0.0379 0 3.645735 0 0 -0.063118 0 3.892877 0 0 -0.060096 0 3.909417 0 -0.037307 0 -0.05973 -0.065096 0 3.882159 0
115
+ C C66 1 0.25863869 0.48698814 0.21430753 1 0 -0.115901 0 3.720954 0 0 -0.128433 0 3.976188 0 0 -0.136515 0 3.999282 0 0.016502 0 -0.085429 -0.123052 0 3.960897 0
116
+ C C67 1 0.74136228 0.51301514 0.78569254 1 0 -0.11591 0 3.720894 0 0 -0.128474 0 3.976134 0 0 -0.136555 0 3.999229 0 0.016441 0 -0.085464 -0.123093 0 3.960837 0
117
+ C C68 1 0.34276398 0.61722524 0.20278254 1 0 0.160127 0 3.695502 0 0 0.123803 0 3.955312 0 0 0.132629 0 3.973446 0 0.495144 0 0.055266 0.118007 0 3.942948 0
118
+ C C69 1 0.65723583 0.38277594 0.79721694 1 0 0.160132 0 3.69545 0 0 0.123814 0 3.955262 0 0 0.132639 0 3.9734 0 0.49514 0 0.055278 0.118018 0 3.942895 0
119
+ C C70 1 0.18844340 0.52994895 0.98983953 1 0 0.125899 0 3.765406 0 0 0.116416 0 4.004952 0 0 0.1212 0 4.027513 0 0.495773 0 0.11443 0.113508 0 3.989618 0
120
+ C C71 1 0.81155686 0.47005117 0.01016002 1 0 0.125931 0 3.765455 0 0 0.11639 0 4.005059 0 0 0.121221 0 4.027558 0 0.495778 0 0.11443 0.113484 0 3.989723 0
121
+ C C72 1 0.14818623 0.55484443 0.87273226 1 0 0.131968 0 3.758074 0 0 0.12513 0 3.995411 0 0 0.12935 0 4.017493 0 0.496063 0 0.117041 0.121787 0 3.981743 0
122
+ C C73 1 0.85181287 0.44515358 0.12726590 1 0 0.131944 0 3.758002 0 0 0.125129 0 3.995348 0 0 0.129334 0 4.017416 0 0.496018 0 0.117005 0.121781 0 3.981682 0
123
+ S S74 1 0.57793389 0.66519525 0.96335879 1 0 0.071895 0 2.429133 0 0 0.055273 0 2.792009 0 0 0.051954 0 2.789487 0 0.183745 0 0.061379 0.058057 0 2.793985 0
124
+ S S75 1 0.42206428 0.33480487 0.03664242 1 0 0.071914 0 2.429112 0 0 0.055316 0 2.792013 0 0 0.051996 0 2.789496 0 0.183764 0 0.061413 0.058099 0 2.793987 0
125
+ S S76 1 0.50322853 0.71968911 0.52733378 1 0 0.059764 0 2.39263 0 0 0.048396 0 2.742794 0 0 0.045124 0 2.738033 0 0.156889 0 0.057445 0.050978 0 2.746074 0
126
+ S S77 1 0.49677115 0.28030995 0.47266706 1 0 0.059768 0 2.392599 0 0 0.048394 0 2.74277 0 0 0.045124 0 2.738009 0 0.156677 0 0.057428 0.050977 0 2.746048 0
127
+ S S78 1 0.14279426 0.24405825 0.54578575 1 0 0.057079 0 2.385003 0 0 0.050417 0 2.722454 0 0 0.046553 0 2.719475 0 0.155682 0 0.054265 0.053429 0 2.724397 0
128
+ S S79 1 0.85720647 0.75594082 0.45421545 1 0 0.05708 0 2.38503 0 0 0.050414 0 2.722466 0 0 0.046549 0 2.719486 0 0.155724 0 0.054286 0.053427 0 2.72441 0
129
+ N N80 1 0.52646729 0.68820031 0.74150758 1 0 -0.462129 0 3.029866 0 0 -0.423278 0 3.294535 0 0 -0.443027 0 3.305633 0 -1.20879 0 -0.325914 -0.410466 0 3.287149 0
130
+ N N81 1 0.47353088 0.31179981 0.25849363 1 0 -0.462071 0 3.029792 0 0 -0.423201 0 3.294518 0 0 -0.442949 0 3.305616 0 -1.208785 0 -0.325881 -0.410391 0 3.287133 0
131
+ N N82 1 0.33563945 0.49046795 0.55777116 1 0 -0.482165 0 3.024419 0 0 -0.452297 0 3.303868 0 0 -0.469853 0 3.3114 0 -1.196645 0 -0.335767 -0.440703 0 3.298812 0
132
+ N N83 1 0.66436023 0.50953112 0.44222968 1 0 -0.48222 0 3.0244 0 0 -0.452341 0 3.303866 0 0 -0.469896 0 3.311397 0 -1.196494 0 -0.335775 -0.440745 0 3.298808 0
133
+ N N84 1 0.36620587 0.46636611 0.75237853 1 0 -0.467118 0 3.020768 0 0 -0.434162 0 3.294057 0 0 -0.452347 0 3.303679 0 -1.216914 0 -0.330792 -0.422529 0 3.288629 0
134
+ N N85 1 0.63379381 0.53363296 0.24762231 1 0 -0.467154 0 3.020731 0 0 -0.43416 0 3.294052 0 0 -0.452351 0 3.303693 0 -1.216878 0 -0.330831 -0.422527 0 3.288624 0
135
+ N N86 1 0.22861698 0.68636672 0.87135503 1 0 -0.368249 0 3.304931 0 0 -0.298825 0 3.569791 0 0 -0.318486 0 3.588867 0 -1.208084 0 -0.3262 -0.285694 0 3.557534 0
136
+ N N87 1 0.77138095 0.31362919 0.12864175 1 0 -0.368201 0 3.30485 0 0 -0.298802 0 3.569704 0 0 -0.318461 0 3.588777 0 -1.207691 0 -0.326199 -0.285666 0 3.557444 0
137
+ N N88 1 0.30801193 0.63810831 0.09437634 1 0 -0.362839 0 3.276733 0 0 -0.290326 0 3.544329 0 0 -0.311387 0 3.563817 0 -1.226361 0 -0.32423 -0.275726 0 3.530032 0
138
+ N N89 1 0.69198892 0.36189287 0.90562350 1 0 -0.362835 0 3.276759 0 0 -0.290301 0 3.544362 0 0 -0.311376 0 3.563837 0 -1.226346 0 -0.324231 -0.275708 0 3.530084 0
139
+ O O90 1 0.56011460 0.93381531 0.94637112 1 0 -0.689796 0 2.088689 0 0 -0.603859 0 2.348796 0 0 -0.638605 0 2.340081 0 -1.156734 0 -0.337074 -0.579871 0 2.354117 0
140
+ O O91 1 0.43988240 0.06618270 0.05362711 1 0 -0.689766 0 2.088731 0 0 -0.60383 0 2.348812 0 0 -0.638578 0 2.340098 0 -1.156701 0 -0.337064 -0.579847 0 2.354129 0
141
+ O O92 1 0.81618863 0.07126663 0.99964529 1 0 -0.616716 0 1.914808 0 0 -0.570295 0 2.142552 0 0 -0.595992 0 2.134102 0 -1.186179 0 -0.320893 -0.552158 0 2.147418 0
142
+ O O93 1 0.18380838 0.92873138 0.00035453 1 0 -0.616678 0 1.914847 0 0 -0.570256 0 2.142571 0 0 -0.595953 0 2.134123 0 -1.186251 0 -0.320858 -0.55213 0 2.147443 0
143
+ O O94 1 0.36459095 0.88371910 0.58529618 1 0 -0.576482 0 2.082748 0 0 -0.524833 0 2.308656 0 0 -0.549132 0 2.292707 0 -1.17862 0 -0.329695 -0.50792 0 2.316697 0
144
+ O O95 1 0.63541094 0.11628207 0.41470481 1 0 -0.576507 0 2.082713 0 0 -0.524863 0 2.308643 0 0 -0.549163 0 2.292683 0 -1.17867 0 -0.32972 -0.507952 0 2.316681 0
145
+ O O96 1 0.59303864 0.07100875 0.73876692 1 0 -0.601017 0 1.986165 0 0 -0.548555 0 2.23254 0 0 -0.573069 0 2.2239 0 -1.177106 0 -0.298653 -0.53111 0 2.237752 0
146
+ O O97 1 0.40696163 0.92899137 0.26123342 1 0 -0.600963 0 1.986112 0 0 -0.548522 0 2.232516 0 0 -0.573027 0 2.223859 0 -1.177092 0 -0.298624 -0.531078 0 2.237727 0
147
+ O O98 1 0.32103124 0.09161289 0.79555165 1 0 -0.653896 0 2.02931 0 0 -0.585599 0 2.285757 0 0 -0.613986 0 2.273633 0 -1.194681 0 -0.329708 -0.565437 0 2.293207 0
148
+ O O99 1 0.67896949 0.90838618 0.20445034 1 0 -0.653861 0 2.029234 0 0 -0.585581 0 2.285715 0 0 -0.613967 0 2.273593 0 -1.19467 0 -0.329721 -0.565419 0 2.293165 0
149
+ O O100 1 0.22459201 0.01536863 0.59003054 1 0 -0.625991 0 2.036322 0 0 -0.574143 0 2.267305 0 0 -0.600091 0 2.255884 0 -1.18143 0 -0.321546 -0.55623 0 2.27375 0
150
+ O O101 1 0.77541209 0.98463464 0.40997220 1 0 -0.626001 0 2.036251 0 0 -0.574138 0 2.267241 0 0 -0.600088 0 2.25582 0 -1.181447 0 -0.321544 -0.55622 0 2.273675 0
qmof_database/relaxed_structures/qmof-6097b60.cif ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH7C12NO4F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.80150925
5
+ _cell_length_b 11.07154949
6
+ _cell_length_c 11.29622535
7
+ _cell_angle_alpha 92.77478858
8
+ _cell_angle_beta 94.17055143
9
+ _cell_angle_gamma 108.05126456
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH7C12NO4F
12
+ _chemical_formula_sum 'Zn2 H14 C24 N2 O8 F2'
13
+ _cell_volume 1159.16202547
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 0.35279466 0.45296131 0.51301312 1 1.290819 0 0.663851 0.847511 0 2.425681 0
35
+ Zn Zn1 1 0.64846235 0.53806161 0.48725087 1 1.298978 0 0.663817 0.848286 0 2.423416 0
36
+ H H2 1 0.58262274 0.10647395 0.10034427 1 0.110468 0 0.108566 0.131789 0 0.996311 0
37
+ H H3 1 0.41614610 0.88674709 0.89994251 1 0.106462 0 0.108521 0.131895 0 0.996494 0
38
+ H H4 1 0.43737496 0.21797871 0.70936913 1 0.092304 0 0.107859 0.141367 0 1.011632 0
39
+ H H5 1 0.55985254 0.77341097 0.28841168 1 0.108593 0 0.108414 0.142039 0 1.008263 0
40
+ H H6 1 0.45956860 0.77316332 0.71902640 1 0.091528 0 0.10598 0.117936 0 0.998366 0
41
+ H H7 1 0.54032465 0.21923204 0.28260468 1 0.098918 0 0.105407 0.115697 0 1.001261 0
42
+ H H8 1 0.62587264 0.51923136 0.10220368 1 0.075474 0 0.107769 0.106834 0 0.981342 0
43
+ H H9 1 0.37486971 0.45524195 0.89760753 1 0.080735 0 0.107941 0.10722 0 0.981734 0
44
+ H H10 1 0.29531714 0.44067757 0.10507248 1 0.086721 0 0.107892 0.126629 0 0.984185 0
45
+ H H11 1 0.70571928 0.54593144 0.89478928 1 0.07642 0 0.107446 0.126069 0 0.984957 0
46
+ H H12 1 0.14283156 0.58423951 0.45096449 1 0.164326 0 0.141248 0.111367 0 0.96082 0
47
+ H H13 1 0.85924061 0.40668167 0.54937126 1 0.178843 0 0.140442 0.111555 0 0.964675 0
48
+ H H14 1 0.07304998 0.34870932 0.57372075 1 0.43593 0 0.32831 0.297435 0 0.891084 0
49
+ H H15 1 0.92804932 0.64224260 0.42660164 1 0.439821 0 0.328114 0.297722 0 0.890131 0
50
+ C C16 1 0.56043923 0.50928705 0.73088650 1 1.516701 0 0.204097 0.626036 0 4.194584 0
51
+ C C17 1 0.44006042 0.47732359 0.26927403 1 1.513064 0 0.20381 0.62587 0 4.197972 0
52
+ C C18 1 0.59200646 0.51470555 0.86151239 1 -0.013289 0 -0.090515 -0.228072 0 3.881575 0
53
+ C C19 1 0.40882258 0.46763002 0.13839778 1 -0.000628 0 -0.090914 -0.228245 0 3.880257 0
54
+ C C20 1 0.48686877 0.48513363 0.93626233 1 -0.060005 0 -0.072134 -0.024522 0 4.013566 0
55
+ C C21 1 0.51398730 0.49193195 0.06355850 1 -0.009529 0 -0.071635 -0.023466 0 4.01059 0
56
+ C C22 1 0.92495086 0.48886771 0.50612828 1 0.643001 0 0.120638 0.170413 0 3.867882 0
57
+ C C23 1 0.07688490 0.50219286 0.49418101 1 0.70655 0 0.121338 0.170571 0 3.869209 0
58
+ C C24 1 0.49180945 0.25581394 0.49513888 1 1.59847 0 0.218456 0.610152 0 4.192191 0
59
+ C C25 1 0.50891639 0.73525677 0.50499593 1 1.566676 0 0.219051 0.612091 0 4.175475 0
60
+ C C26 1 0.44384932 0.12144799 0.70894552 1 0.048483 0 -0.108448 -0.270774 0 3.965845 0
61
+ C C27 1 0.55378612 0.87000020 0.28986560 1 0.094932 0 -0.108856 -0.269976 0 3.968813 0
62
+ C C28 1 0.42516615 0.05764222 0.81006851 1 0.389437 0 0.088987 0.290121 0 4.097569 0
63
+ C C29 1 0.57205283 0.93448386 0.18910370 1 0.323029 0 0.089842 0.289867 0 4.096707 0
64
+ C C30 1 0.43055694 0.93188733 0.81615758 1 -0.018364 0 -0.101254 -0.20534 0 4.026068 0
65
+ C C31 1 0.56799468 0.06073413 0.18384020 1 -0.016956 0 -0.101127 -0.205365 0 4.026064 0
66
+ C C32 1 0.45548985 0.87018688 0.71563225 1 -0.052756 0 -0.085771 -0.094821 0 3.9682 0
67
+ C C33 1 0.54386336 0.12187785 0.28501954 1 -0.030987 0 -0.08555 -0.093704 0 3.970189 0
68
+ C C34 1 0.47632394 0.93058511 0.60625305 1 0.027496 0 -0.008168 0.04393 0 3.986865 0
69
+ C C35 1 0.52265339 0.06027019 0.39369022 1 0.03703 0 -0.007544 0.042655 0 3.994085 0
70
+ C C36 1 0.47065530 0.05934685 0.60332310 1 -0.017351 0 -0.004677 0.078097 0 3.997439 0
71
+ C C37 1 0.52828398 0.93144136 0.39638197 1 -0.022633 0 -0.004173 0.079243 0 3.996067 0
72
+ C C38 1 0.50525994 0.86963671 0.50289178 1 -0.004178 0 -0.012105 -0.120771 0 3.904578 0
73
+ C C39 1 0.49424966 0.12107179 0.49702606 1 -0.002604 0 -0.01033 -0.11419 0 3.91237 0
74
+ N N40 1 0.86318316 0.56746650 0.46738331 1 -1.161528 0 -0.422299 -0.364322 0 3.212436 0
75
+ N N41 1 0.13823976 0.42335683 0.53304129 1 -1.176534 0 -0.423637 -0.363712 0 3.212614 0
76
+ O O42 1 0.42846652 0.46692661 0.68822195 1 -1.173386 0 -0.326961 -0.567298 0 2.30941 0
77
+ O O43 1 0.57155347 0.50412521 0.31149802 1 -1.172986 0 -0.327523 -0.569068 0 2.310533 0
78
+ O O44 1 0.66885695 0.54763461 0.67033154 1 -1.163599 0 -0.327693 -0.556397 0 2.268284 0
79
+ O O45 1 0.33185073 0.45828362 0.33065316 1 -1.155167 0 -0.328013 -0.558438 0 2.269883 0
80
+ O O46 1 0.36967294 0.27337814 0.49450340 1 -1.158829 0 -0.315568 -0.535068 0 2.27909 0
81
+ O O47 1 0.62810717 0.71645073 0.48921062 1 -1.158093 0 -0.315617 -0.536995 0 2.285869 0
82
+ O O48 1 0.61323257 0.34162365 0.49535856 1 -1.180945 0 -0.313202 -0.566704 0 2.335583 0
83
+ O O49 1 0.39144302 0.65033800 0.52136969 1 -1.173232 0 -0.313972 -0.568751 0 2.337721 0
84
+ F F50 1 0.40039551 0.11691144 0.91186673 1 -0.640842 0 -0.11484 -0.167089 0 1.306109 0
85
+ F F51 1 0.59528371 0.87530220 0.08663983 1 -0.636791 0 -0.115271 -0.167313 0 1.306028 0
qmof_database/relaxed_structures/qmof-6250e1f.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C12N2(ClO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.86089694
5
+ _cell_length_b 7.86085244
6
+ _cell_length_c 11.77971887
7
+ _cell_angle_alpha 86.84010695
8
+ _cell_angle_beta 86.84027115
9
+ _cell_angle_gamma 76.58936589
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C12N2(ClO2)2
12
+ _chemical_formula_sum 'Zn2 H12 C24 N4 Cl4 O8'
13
+ _cell_volume 706.31184722
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 0.60015686 0.39984094 0.74999717 1 0 0.980704 0 1.829649 0 0 0.794267 0 2.280347 0 0 0.844755 0 2.228294 0 0 0.682472 0.758812 0 2.316101 0
49
+ Zn Zn1 1 0.39984445 0.60016162 0.25000317 1 0 0.980672 0 1.829701 0 0 0.794228 0 2.280406 0 0 0.844716 0 2.228355 0 0 0.682466 0.75877 0 2.316159 0
50
+ H H2 1 0.96975906 0.42995110 0.77886538 1 0 0.098143 0 0.934256 0 0 0.102404 0 1.003736 0 0 0.106279 0 0.999317 0 0 0.119719 0.099585 0 1.00688 0
51
+ H H3 1 0.57004700 0.03023641 0.72112933 1 0 0.098144 0 0.934252 0 0 0.102398 0 1.00375 0 0 0.106277 0 0.999325 0 0 0.11969 0.099577 0 1.006896 0
52
+ H H4 1 0.03024197 0.57005277 0.22113493 1 0 0.0982 0 0.934227 0 0 0.102433 0 1.003723 0 0 0.106308 0 0.999307 0 0 0.119735 0.099614 0 1.006867 0
53
+ H H5 1 0.42995560 0.96976614 0.27886928 1 0 0.098131 0 0.934224 0 0 0.102389 0 1.003727 0 0 0.106267 0 0.999303 0 0 0.119682 0.099568 0 1.006873 0
54
+ H H6 1 0.72011047 0.27143964 0.51493766 1 0 0.12172 0 0.910549 0 0 0.131137 0 0.967624 0 0 0.134825 0 0.96386 0 0 0.129846 0.128395 0 0.97043 0
55
+ H H7 1 0.72855872 0.27988736 0.98505943 1 0 0.121803 0 0.910521 0 0 0.131237 0 0.967574 0 0 0.134919 0 0.963811 0 0 0.129878 0.128495 0 0.970378 0
56
+ H H8 1 0.27988984 0.72856163 0.48506362 1 0 0.121708 0 0.910524 0 0 0.131124 0 0.967607 0 0 0.13481 0 0.963843 0 0 0.129848 0.128383 0 0.97041 0
57
+ H H9 1 0.27143831 0.72011135 0.01494289 1 0 0.121794 0 0.910544 0 0 0.131227 0 0.967591 0 0 0.13491 0 0.963829 0 0 0.129883 0.128467 0 0.970416 0
58
+ H H10 1 0.27646888 0.24991437 0.47528750 1 0 0.147397 0 0.918688 0 0 0.156083 0 0.978306 0 0 0.160242 0 0.974167 0 0 0.119925 0.153008 0 0.981325 0
59
+ H H11 1 0.75008174 0.72352629 0.02470702 1 0 0.147385 0 0.918676 0 0 0.15604 0 0.978323 0 0 0.1602 0 0.974181 0 0 0.119908 0.15297 0 0.981339 0
60
+ H H12 1 0.72353116 0.75008822 0.52471204 1 0 0.14738 0 0.91873 0 0 0.156061 0 0.978351 0 0 0.160221 0 0.97421 0 0 0.119919 0.152987 0 0.981369 0
61
+ H H13 1 0.24991559 0.27647113 0.97529109 1 0 0.147366 0 0.91873 0 0 0.156044 0 0.978358 0 0 0.160204 0 0.974218 0 0 0.119913 0.152973 0 0.981376 0
62
+ C C14 1 0.29843285 0.37566369 0.68927703 1 0 0.621859 0 3.949463 0 0 0.572217 0 4.242244 0 0 0.606382 0 4.237087 0 0 0.192007 0.549196 0 4.244899 0
63
+ C C15 1 0.62432235 0.70156417 0.81072174 1 0 0.621961 0 3.94943 0 0 0.572289 0 4.242236 0 0 0.606476 0 4.237076 0 0 0.192106 0.549267 0 4.244891 0
64
+ C C16 1 0.70157099 0.62432709 0.31072533 1 0 0.621728 0 3.949503 0 0 0.57207 0 4.242325 0 0 0.606236 0 4.237165 0 0 0.191971 0.549048 0 4.244977 0
65
+ C C17 1 0.37567102 0.29843983 0.18927713 1 0 0.621862 0 3.949278 0 0 0.572229 0 4.242044 0 0 0.606409 0 4.236882 0 0 0.192084 0.549207 0 4.244698 0
66
+ C C18 1 0.14236906 0.34214976 0.63431972 1 0 -0.087591 0 3.751477 0 0 -0.060871 0 3.991851 0 0 -0.073269 0 4.015228 0 0 -0.010386 -0.053271 0 3.976572 0
67
+ C C19 1 0.65784428 0.85762644 0.86567702 1 0 -0.08766 0 3.751504 0 0 -0.06088 0 3.991798 0 0 -0.073343 0 4.015267 0 0 -0.010473 -0.053282 0 3.976522 0
68
+ C C20 1 0.85763153 0.65785020 0.36568159 1 0 -0.087581 0 3.751528 0 0 -0.060902 0 3.99194 0 0 -0.0733 0 4.01532 0 0 -0.01041 -0.053301 0 3.97666 0
69
+ C C21 1 0.34215193 0.14237622 0.13432094 1 0 -0.087717 0 3.751642 0 0 -0.060948 0 3.991982 0 0 -0.07339 0 4.015422 0 0 -0.010451 -0.053349 0 3.976706 0
70
+ C C22 1 0.98084896 0.37784574 0.69430047 1 0 0.111442 0 3.679479 0 0 0.060363 0 3.942457 0 0 0.069908 0 3.958588 0 0 0.047684 0.054245 0 3.931596 0
71
+ C C23 1 0.62214717 0.01914907 0.80569693 1 0 0.111482 0 3.67959 0 0 0.06038 0 3.942558 0 0 0.069939 0 3.958716 0 0 0.047764 0.054261 0 3.931695 0
72
+ C C24 1 0.01915191 0.62215290 0.30570173 1 0 0.111343 0 3.679683 0 0 0.060314 0 3.942646 0 0 0.069856 0 3.958783 0 0 0.047649 0.054194 0 3.931783 0
73
+ C C25 1 0.37785415 0.98085350 0.19430256 1 0 0.111526 0 3.679466 0 0 0.060409 0 3.942456 0 0 0.069963 0 3.958606 0 0 0.047762 0.054289 0 3.931593 0
74
+ C C26 1 0.84237268 0.28839127 0.54703628 1 0 0.075536 0 3.656362 0 0 0.029798 0 3.913426 0 0 0.038511 0 3.927259 0 0 0.048745 0.024265 0 3.904114 0
75
+ C C27 1 0.71160706 0.15762601 0.95295917 1 0 0.075246 0 3.656394 0 0 0.029455 0 3.913565 0 0 0.038212 0 3.927318 0 0 0.04862 0.023922 0 3.904251 0
76
+ C C28 1 0.15762919 0.71160868 0.45296413 1 0 0.075545 0 3.656301 0 0 0.029791 0 3.913386 0 0 0.038509 0 3.927208 0 0 0.048736 0.024256 0 3.904073 0
77
+ C C29 1 0.28839484 0.84237395 0.04703785 1 0 0.075287 0 3.656305 0 0 0.029484 0 3.913456 0 0 0.038239 0 3.927213 0 0 0.048638 0.023966 0 3.904147 0
78
+ C C30 1 0.99997219 0.24939815 0.48279375 1 0 0.078504 0 3.811667 0 0 0.092741 0 4.089131 0 0 0.090039 0 4.111914 0 0 0.015608 0.093939 0 4.07392 0
79
+ C C31 1 0.75060187 0.00002440 0.01720207 1 0 0.078708 0 3.811494 0 0 0.092915 0 4.08897 0 0 0.090207 0 4.111762 0 0 0.015658 0.094113 0 4.073761 0
80
+ C C32 1 0.00003068 0.75060308 0.51720744 1 0 0.078525 0 3.811658 0 0 0.092776 0 4.089097 0 0 0.090073 0 4.111882 0 0 0.015591 0.093974 0 4.073887 0
81
+ C C33 1 0.24939958 0.99997165 0.98279679 1 0 0.078608 0 3.811689 0 0 0.092862 0 4.089126 0 0 0.090154 0 4.111921 0 0 0.015621 0.09406 0 4.073912 0
82
+ C C34 1 0.15314543 0.27638890 0.52561063 1 0 -0.064921 0 3.63251 0 0 -0.105862 0 3.881756 0 0 -0.100509 0 3.897169 0 0 -0.060337 -0.108932 0 3.871376 0
83
+ C C35 1 0.72360568 0.84684984 0.97438617 1 0 -0.064988 0 3.6324 0 0 -0.105876 0 3.881616 0 0 -0.100513 0 3.897064 0 0 -0.060325 -0.108949 0 3.871239 0
84
+ C C36 1 0.84685232 0.72361241 0.47439073 1 0 -0.064898 0 3.63249 0 0 -0.105819 0 3.881736 0 0 -0.10046 0 3.897139 0 0 -0.060307 -0.108889 0 3.871356 0
85
+ C C37 1 0.27639265 0.15314887 0.02561271 1 0 -0.064882 0 3.632543 0 0 -0.105824 0 3.881786 0 0 -0.100468 0 3.897228 0 0 -0.060333 -0.1089 0 3.871413 0
86
+ N N38 1 0.83484959 0.35156367 0.65137390 1 0 -0.30475 0 3.317885 0 0 -0.221847 0 3.598327 0 0 -0.242125 0 3.615298 0 0 -0.322734 -0.208237 0 3.586697 0
87
+ N N39 1 0.64843482 0.16514550 0.84862161 1 0 -0.304665 0 3.317898 0 0 -0.221729 0 3.598303 0 0 -0.242015 0 3.61528 0 0 -0.322695 -0.208114 0 3.586665 0
88
+ N N40 1 0.16515045 0.64843891 0.34862564 1 0 -0.304723 0 3.317998 0 0 -0.221814 0 3.598427 0 0 -0.242091 0 3.6154 0 0 -0.322706 -0.208199 0 3.58679 0
89
+ N N41 1 0.35156805 0.83485573 0.15137873 1 0 -0.304656 0 3.317647 0 0 -0.22169 0 3.598023 0 0 -0.241975 0 3.614998 0 0 -0.322682 -0.208071 0 3.586376 0
90
+ Cl Cl42 1 0.00020369 0.17137473 0.34899081 1 0 -0.061826 0 1.413619 0 0 -0.043313 0 1.648429 0 0 -0.049323 0 1.647754 0 0 0.023709 -0.038958 0 1.649077 0
91
+ Cl Cl43 1 0.82862473 0.99979234 0.15100424 1 0 -0.061816 0 1.413599 0 0 -0.043286 0 1.648414 0 0 -0.049304 0 1.647748 0 0 0.023742 -0.038931 0 1.649064 0
92
+ Cl Cl44 1 0.99979562 0.82862525 0.65101054 1 0 -0.06183 0 1.4137 0 0 -0.043317 0 1.648502 0 0 -0.049328 0 1.647828 0 0 0.023727 -0.038963 0 1.649151 0
93
+ Cl Cl45 1 0.17137131 0.00020507 0.84899730 1 0 -0.061784 0 1.413656 0 0 -0.043264 0 1.64845 0 0 -0.049283 0 1.647784 0 0 0.023754 -0.03891 0 1.649099 0
94
+ O O46 1 0.28253038 0.43004284 0.78860550 1 0 -0.60515 0 1.903139 0 0 -0.560361 0 2.129153 0 0 -0.584267 0 2.118766 0 0 -0.31933 -0.543682 0 2.135713 0
95
+ O O47 1 0.56994555 0.71746481 0.71139149 1 0 -0.605211 0 1.903134 0 0 -0.560406 0 2.12915 0 0 -0.584312 0 2.118752 0 0 -0.319397 -0.543732 0 2.135723 0
96
+ O O48 1 0.71747417 0.56995054 0.21139590 1 0 -0.605046 0 1.903115 0 0 -0.560238 0 2.129121 0 0 -0.584144 0 2.118734 0 0 -0.319284 -0.543569 0 2.135701 0
97
+ O O49 1 0.43004938 0.28253786 0.28860737 1 0 -0.605198 0 1.903084 0 0 -0.560397 0 2.129088 0 0 -0.584304 0 2.118693 0 0 -0.31941 -0.543719 0 2.135653 0
98
+ O O50 1 0.44524315 0.34445068 0.63066835 1 0 -0.620742 0 1.977538 0 0 -0.549649 0 2.222746 0 0 -0.579095 0 2.210617 0 0 -0.325697 -0.528981 0 2.230287 0
99
+ O O51 1 0.65554021 0.55475370 0.86933042 1 0 -0.620715 0 1.977496 0 0 -0.549648 0 2.222751 0 0 -0.579101 0 2.210627 0 0 -0.325704 -0.528979 0 2.230289 0
100
+ O O52 1 0.55475956 0.65554533 0.36933302 1 0 -0.620707 0 1.977519 0 0 -0.549614 0 2.222769 0 0 -0.579065 0 2.210644 0 0 -0.325721 -0.528946 0 2.230308 0
101
+ O O53 1 0.34445572 0.44525025 0.13066921 1 0 -0.620651 0 1.977376 0 0 -0.549613 0 2.222637 0 0 -0.579063 0 2.210512 0 0 -0.32568 -0.528944 0 2.230173 0
qmof_database/relaxed_structures/qmof-6549231.cif ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH20C14(N7O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.45444262
5
+ _cell_length_b 8.62124534
6
+ _cell_length_c 9.21843442
7
+ _cell_angle_alpha 79.28544661
8
+ _cell_angle_beta 75.86031751
9
+ _cell_angle_gamma 65.64247527
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH20C14(N7O3)2
12
+ _chemical_formula_sum 'Cu1 H20 C14 N14 O6'
13
+ _cell_volume 520.91501567
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.63606165 0.28540736 0.97139809 1 0.830923 0.705673 1.902838 0.538 0.798996 0.781139 2.283495 0.637 0.874504 0.83747 2.228862 0.71 0.796457 0.751682 0.741493 2.321441 0.588
45
+ H H1 1 0.46759183 0.22125682 0.33947293 1 0.12559 -0.000219 0.930672 0.0 0.125248 -3.6e-05 1.007095 0.0 0.128552 -3.9e-05 1.00212 0.0 0.14568 0.122503 -3.8e-05 1.010954 0.0
46
+ H H2 1 0.54129174 0.94876925 0.97805107 1 0.103693 -9.8e-05 0.937286 0.0 0.10896 5.2e-05 1.003681 0.0 0.110927 2.4e-05 1.000933 0.0 0.137907 0.107553 7.9e-05 1.005289 0.0
47
+ H H3 1 0.13352169 0.99377563 0.45525193 1 0.086305 0.000123 0.926457 0.0 0.103995 9.9e-05 0.986242 0.0 0.104271 6.5e-05 0.986394 0.0 0.11488 0.10381 0.000129 0.986206 0.0
48
+ H H4 1 0.25137230 0.09321589 0.53108868 1 0.096605 -2.6e-05 0.951882 0.0 0.109011 6e-06 1.017041 0.0 0.109839 -1e-06 1.017185 0.0 0.117094 0.108472 1.2e-05 1.016853 0.0
49
+ H H5 1 0.46274959 0.71264113 0.47725094 1 0.10231 8.5e-05 0.949975 0.0 0.119375 6.1e-05 1.011016 0.0 0.120438 3.6e-05 1.010537 0.0 0.102403 0.118402 8.6e-05 1.011593 0.0
50
+ H H6 1 0.51118428 0.82604908 0.59579644 1 0.089114 1.5e-05 0.949062 0.0 0.099804 1.7e-05 1.02017 0.0 0.10065 9e-06 1.021178 0.0 0.09678 0.099076 2.2e-05 1.019595 0.0
51
+ H H7 1 0.14314554 0.73112986 0.64671637 1 0.080053 7.6e-05 0.961333 0.0 0.091859 0.000106 1.031909 0.0 0.092816 6.6e-05 1.031693 0.0 0.114054 0.091113 0.000145 1.032067 0.0
52
+ H H8 1 0.34164707 0.64394359 0.74848219 1 0.091007 -6.3e-05 0.929985 0.0 0.104662 -6e-06 0.993978 0.0 0.104885 -3.9e-05 0.994902 0.0 0.114961 0.104369 2.5e-05 0.993495 0.0
53
+ H H9 1 0.83750251 0.98243791 0.74396942 1 0.119203 -0.00011 0.972504 0.0 0.115975 7e-05 1.055375 0.0 0.120589 4.9e-05 1.048715 0.0 0.13806 0.11242 8.4e-05 1.060186 0.0
54
+ H H10 1 0.09709830 0.13440731 0.02166737 1 0.106018 -0.000103 0.940856 0.0 0.110902 4.7e-05 1.006389 0.0 0.113329 3.1e-05 1.002992 0.0 0.135537 0.109114 6e-05 1.008705 0.0
55
+ H H11 1 0.80577886 0.34813304 0.60392012 1 0.125777 -0.000225 0.936713 0.0 0.126222 -3.7e-05 1.011398 0.0 0.129549 -3.9e-05 1.00646 0.0 0.145621 0.123514 -4.1e-05 1.015143 0.0
56
+ H H12 1 0.72958408 0.62405125 0.96387201 1 0.103918 -0.000112 0.934117 0.0 0.109349 4.6e-05 1.000624 0.0 0.111349 1.9e-05 0.997795 0.0 0.138288 0.107907 7.4e-05 1.002314 0.0
57
+ H H13 1 0.13662074 0.57763410 0.48645794 1 0.086027 0.00011 0.923906 0.0 0.103547 9.1e-05 0.983678 0.0 0.103744 6e-05 0.983977 0.0 0.115591 0.103403 0.000118 0.98355 0.0
58
+ H H14 1 0.01978530 0.47633416 0.41186103 1 0.096392 -3.1e-05 0.945351 0.0 0.109431 6e-06 1.009433 0.0 0.110119 -2e-06 1.009762 0.0 0.11779 0.108957 1.1e-05 1.009184 0.0
59
+ H H15 1 0.75846737 0.74240319 0.34625396 1 0.088917 1.5e-05 0.945856 0.0 0.099963 1.8e-05 1.016688 0.0 0.100825 1.1e-05 1.01763 0.0 0.097113 0.099223 2.3e-05 1.016152 0.0
60
+ H H16 1 0.80660402 0.85737776 0.46343572 1 0.1041 8.9e-05 0.946597 0.0 0.120727 6.1e-05 1.008177 0.0 0.121699 3.6e-05 1.007847 0.0 0.103449 0.11981 8.5e-05 1.008633 0.0
61
+ H H17 1 0.92486075 0.92526963 0.19149532 1 0.091891 -5.6e-05 0.931186 0.0 0.104307 -7e-06 0.996494 0.0 0.104614 -4e-05 0.997316 0.0 0.115015 0.103979 2.5e-05 0.996031 0.0
62
+ H H18 1 0.12419462 0.84114871 0.29230001 1 0.080067 8.7e-05 0.958213 0.0 0.091109 0.000104 1.029434 0.0 0.092095 6.5e-05 1.029115 0.0 0.113897 0.090334 0.000142 1.029671 0.0
63
+ H H19 1 0.43095290 0.58985766 0.19686315 1 0.118783 -0.000106 0.974271 0.0 0.115861 6.8e-05 1.05672 0.0 0.120428 4.6e-05 1.050115 0.0 0.13764 0.112372 8.1e-05 1.061434 0.0
64
+ H H20 1 0.17572868 0.43268526 0.91975510 1 0.106213 -0.000109 0.943208 0.0 0.110635 4.3e-05 1.009312 0.0 0.113139 2.7e-05 1.005792 0.0 0.135129 0.10873 5.6e-05 1.011822 0.0
65
+ C C21 1 0.46742395 0.13281526 0.26953269 1 0.190784 -0.005319 3.575061 -0.002 0.114857 -0.001177 3.843853 0.0 0.130938 -0.002347 3.854533 -0.001 0.172506 0.104686 -0.000361 3.837141 0.001
66
+ C C22 1 0.50567088 0.98855294 0.08995472 1 0.202451 -0.005454 3.692012 -0.002 0.153451 -0.001367 3.986781 0.0 0.166847 -0.002241 3.999777 -0.001 0.148698 0.145019 -0.00076 3.977414 0.001
67
+ C C23 1 0.27908908 0.98488073 0.47068987 1 -0.018765 0.000722 3.618848 0.001 -0.097335 0.000572 3.87974 0.001 -0.094172 0.000441 3.891252 0.001 -0.053432 -0.099541 0.000679 3.871861 0.001
68
+ C C24 1 0.39242670 0.81444003 0.55340001 1 -0.161399 2.6e-05 3.665397 0.0 -0.208765 5.7e-05 3.937152 0.0 -0.211065 6e-06 3.950527 0.0 -0.167019 -0.206923 0.000128 3.928083 0.0
69
+ C C25 1 0.25455517 0.75925942 0.68381071 1 -0.009513 0.000834 3.623289 0.001 -0.085566 0.000605 3.879998 0.001 -0.082248 0.000434 3.891264 0.001 -0.049173 -0.087535 0.000764 3.872348 0.001
70
+ C C26 1 0.94276167 0.98949683 0.80386228 1 0.166208 -0.006566 3.606748 -0.003 0.092018 -0.001784 3.876439 0.0 0.107026 -0.003011 3.887148 -0.001 0.16311 0.082579 -0.000956 3.869158 0.0
71
+ C C27 1 0.08150679 0.06560282 0.94142030 1 0.199665 -0.005396 3.686256 -0.002 0.149607 -0.001385 3.985542 0.0 0.162783 -0.002258 3.998044 -0.001 0.145565 0.141095 -0.000819 3.97684 0.0
72
+ C C28 1 0.80438688 0.43757560 0.67361939 1 0.190823 -0.005541 3.575406 -0.002 0.115095 -0.001368 3.844287 0.0 0.131189 -0.00254 3.854786 -0.001 0.171849 0.104904 -0.000549 3.837691 0.001
73
+ C C29 1 0.76513642 0.58338963 0.85230623 1 0.201225 -0.005323 3.690086 -0.002 0.151954 -0.001302 3.985888 0.0 0.165353 -0.002184 3.998859 -0.001 0.148679 0.143572 -0.000692 3.976507 0.001
74
+ C C30 1 0.99127867 0.58556376 0.47136573 1 -0.016097 0.000722 3.61459 0.001 -0.093438 0.000562 3.874947 0.001 -0.090245 0.000436 3.886578 0.001 -0.051886 -0.095697 0.000665 3.86709 0.001
75
+ C C31 1 0.87729330 0.75515034 0.38769284 1 -0.160634 2.5e-05 3.661138 0.0 -0.208457 6.7e-05 3.933796 0.0 -0.210723 1.3e-05 3.947097 0.0 -0.166626 -0.206586 0.000135 3.924669 0.0
76
+ C C32 1 0.01357165 0.81091685 0.25624113 1 -0.008728 0.000785 3.618512 0.001 -0.082309 0.000592 3.873591 0.001 -0.078882 0.000425 3.884534 0.001 -0.047965 -0.084309 0.000748 3.86607 0.001
77
+ C C33 1 0.32663539 0.58179785 0.13668584 1 0.166624 -0.006696 3.608047 -0.003 0.09191 -0.001892 3.878657 0.0 0.107045 -0.003115 3.889204 -0.001 0.163151 0.082424 -0.001063 3.871437 0.0
78
+ C C34 1 0.18980821 0.50268460 0.99983583 1 0.198432 -0.005251 3.684389 -0.002 0.148527 -0.001265 3.982907 0.0 0.16174 -0.002136 3.995274 -0.001 0.145334 0.140006 -0.000697 3.974307 0.001
79
+ N N35 1 0.54268403 0.11976659 0.12224397 1 -0.383559 0.074207 3.28211 0.099 -0.343995 0.052825 3.601825 0.074 -0.37667 0.042697 3.620874 0.064 -0.365258 -0.323519 0.058929 3.589676 0.079
80
+ N N36 1 0.38938572 0.01370069 0.32134354 1 0.056514 0.001779 3.550574 0.003 0.181186 0.001287 3.731356 0.002 0.173058 0.000937 3.751357 0.001 -0.128325 0.186123 0.001551 3.71795 0.002
81
+ N N37 1 0.41239362 0.92040860 0.20902900 1 -0.268987 0.008836 2.859938 0.011 -0.268885 0.004139 3.128217 0.005 -0.279455 0.002824 3.142219 0.004 -0.215364 -0.261598 0.005575 3.118625 0.007
82
+ N N38 1 0.13950117 0.89209413 0.78558382 1 0.046807 0.001904 3.559731 0.003 0.174228 0.001396 3.73366 0.002 0.164713 0.00101 3.756985 0.002 -0.132862 0.179495 0.001686 3.719288 0.002
83
+ N N39 1 0.23060660 0.93824964 0.87190583 1 -0.258372 0.009227 2.824533 0.011 -0.266324 0.004124 3.097182 0.005 -0.275852 0.002824 3.111914 0.004 -0.221923 -0.259409 0.005624 3.08697 0.007
84
+ N N40 1 0.90163413 0.10061804 0.90308605 1 -0.381459 0.074916 3.301784 0.1 -0.341861 0.052289 3.623302 0.073 -0.374262 0.04239 3.642338 0.064 -0.367253 -0.321355 0.058731 3.61109 0.079
85
+ N N41 1 0.72949566 0.45103113 0.82088286 1 -0.382246 0.074511 3.279519 0.099 -0.343672 0.05307 3.601141 0.074 -0.376273 0.042901 3.619865 0.064 -0.36478 -0.32327 0.059199 3.589263 0.079
86
+ N N42 1 0.88079192 0.55760756 0.62097132 1 0.056316 0.001768 3.548599 0.003 0.180095 0.001282 3.729921 0.002 0.171927 0.000936 3.749917 0.001 -0.128752 0.185096 0.001538 3.716555 0.002
87
+ N N43 1 0.85718251 0.65187125 0.73270469 1 -0.26845 0.008921 2.861161 0.011 -0.268462 0.004197 3.13067 0.005 -0.279009 0.002864 3.144666 0.004 -0.215098 -0.261205 0.005657 3.121088 0.007
88
+ N N44 1 0.12957100 0.67776313 0.15492370 1 0.045454 0.001904 3.560533 0.003 0.172183 0.001387 3.734904 0.002 0.162318 0.001006 3.758708 0.002 -0.133761 0.177492 0.001677 3.720559 0.002
89
+ N N45 1 0.03963801 0.62978547 0.06899540 1 -0.258995 0.009209 2.824956 0.011 -0.266562 0.004143 3.097027 0.005 -0.276044 0.002839 3.111792 0.004 -0.222035 -0.259649 0.005642 3.086814 0.007
90
+ N N46 1 0.36923155 0.46963953 0.03812450 1 -0.383157 0.074668 3.301992 0.1 -0.343151 0.052167 3.623644 0.073 -0.375533 0.042305 3.642542 0.064 -0.367942 -0.322668 0.058587 3.611517 0.079
91
+ N N47 1 0.79168834 0.36034174 0.28641061 1 0.704159 -0.000344 4.162505 0.0 0.743423 -0.00041 4.449497 0.0 0.771484 -0.000315 4.45434 0.0 0.094652 0.726329 -0.000448 4.445274 0.0
92
+ N N48 1 0.46883726 0.20456818 0.66460315 1 0.70022 -0.000356 4.165446 0.0 0.740459 -0.00044 4.451097 0.0 0.768092 -0.000343 4.45616 0.0 0.095563 0.721875 -0.000478 4.447275 0.0
93
+ O O49 1 0.80202556 0.33548037 0.15192646 1 -0.530843 -0.001674 1.794351 0.0 -0.530131 -0.001784 2.039616 0.0 -0.546462 -0.001951 2.02917 0.0 -0.223214 -0.519679 -0.001482 2.0465 0.0
94
+ O O50 1 0.94095755 0.27755920 0.34997650 1 -0.48116 -0.000319 1.746581 0.0 -0.47637 -0.000342 1.959666 0.0 -0.488231 -0.000294 1.952759 0.0 -0.207214 -0.468693 -0.000212 1.96397 0.0
95
+ O O51 1 0.63290625 0.46794966 0.35509310 1 -0.488354 8.8e-05 1.726465 0.0 -0.479374 -3.7e-05 1.936293 0.0 -0.492568 -7.4e-05 1.929387 0.0 -0.210612 -0.470435 5e-06 1.940444 0.0
96
+ O O52 1 0.47043833 0.22665153 0.79729291 1 -0.531553 -0.001615 1.808338 0.0 -0.530357 -0.001745 2.055216 0.0 -0.546671 -0.001919 2.044752 0.0 -0.22317 -0.519162 -0.001425 2.062131 0.0
97
+ O O53 1 0.31270216 0.28863575 0.60907834 1 -0.479658 -0.000308 1.737391 0.0 -0.475842 -0.000369 1.950666 0.0 -0.487519 -0.000331 1.944123 0.0 -0.209197 -0.467579 -0.000239 1.954752 0.0
98
+ O O54 1 0.62255690 0.09831391 0.59014917 1 -0.486661 9.6e-05 1.732132 0.0 -0.478075 -4.3e-05 1.943183 0.0 -0.490992 -8.4e-05 1.936309 0.0 -0.209592 -0.468625 -8e-06 1.947412 0.0
qmof_database/relaxed_structures/qmof-714a907.cif ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C14(N5O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.54287499
5
+ _cell_length_b 8.54287939
6
+ _cell_length_c 8.70976436
7
+ _cell_angle_alpha 62.54926369
8
+ _cell_angle_beta 62.54944368
9
+ _cell_angle_gamma 67.30020564
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C14(N5O3)2
12
+ _chemical_formula_sum 'Cd1 H16 C14 N10 O6'
13
+ _cell_volume 488.28124588
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
+ Cd Cd0 1 0.49999931 0.50000100 0.00000009 1 1.260504 0 0.78497 0.800373 0 2.254233 0
35
+ H H1 1 0.74454527 0.02065200 0.58333108 1 0.145049 0 0.123368 0.125048 0 1.033688 0
36
+ H H2 1 0.97934503 0.25544947 0.41667042 1 0.145005 0 0.123357 0.125073 0 1.033662 0
37
+ H H3 1 0.25545612 0.97934718 0.41666638 1 0.145029 0 0.12336 0.125042 0 1.033673 0
38
+ H H4 1 0.02065365 0.74454635 0.58333208 1 0.145032 0 0.123363 0.125085 0 1.033643 0
39
+ H H5 1 0.73400982 0.73400947 0.35794286 1 0.174123 0 0.128928 0.097832 0 1.027199 0
40
+ H H6 1 0.26598750 0.26598930 0.64205779 1 0.167739 0 0.128937 0.097855 0 1.027184 0
41
+ H H7 1 0.72191847 0.72191808 0.57503740 1 0.149977 0 0.128823 0.10269 0 1.006942 0
42
+ H H8 1 0.27808021 0.27808302 0.42496272 1 0.149843 0 0.128828 0.102708 0 1.006928 0
43
+ H H9 1 0.63418705 0.38192342 0.37217719 1 0.119669 0 0.113871 0.109042 0 1.049096 0
44
+ H H10 1 0.61807484 0.36581280 0.62782106 1 0.11963 0 0.113901 0.109076 0 1.049081 0
45
+ H H11 1 0.36581298 0.61807606 0.62782190 1 0.121431 0 0.113896 0.109068 0 1.049076 0
46
+ H H12 1 0.38192249 0.63418596 0.37217958 1 0.12136 0 0.113886 0.109055 0 1.049115 0
47
+ H H13 1 0.66983124 0.03924003 0.12625994 1 0.146868 0 0.136312 0.108804 0 1.011517 0
48
+ H H14 1 0.96076123 0.33016049 0.87373957 1 0.146837 0 0.136345 0.108835 0 1.011508 0
49
+ H H15 1 0.33016203 0.96075963 0.87374214 1 0.146806 0 0.13635 0.108845 0 1.011476 0
50
+ H H16 1 0.03923745 0.66984061 0.12625825 1 0.146789 0 0.136368 0.108856 0 1.01148 0
51
+ C C17 1 0.71181940 0.08077205 0.45860972 1 0.299558 0 0.001356 -0.09994 0 3.903955 0
52
+ C C18 1 0.91922478 0.28817556 0.54139033 1 0.299328 0 0.001386 -0.099986 0 3.903798 0
53
+ C C19 1 0.28818064 0.91922612 0.54138882 1 0.299235 0 0.001367 -0.099953 0 3.903879 0
54
+ C C20 1 0.08077255 0.71182188 0.45860976 1 0.299379 0 0.001378 -0.1 0 3.903819 0
55
+ C C21 1 0.78049634 0.78049836 0.42490020 1 0.581144 0 0.058246 0.002804 0 3.850085 0
56
+ C C22 1 0.21950098 0.21950172 0.57510099 1 0.587595 0 0.058235 0.002767 0 3.85009 0
57
+ C C23 1 0.65440445 0.25629948 0.35656687 1 0.404848 0 -0.006575 -0.037148 0 4.007828 0
58
+ C C24 1 0.74369878 0.34559347 0.64343159 1 0.40472 0 -0.006622 -0.037186 0 4.007818 0
59
+ C C25 1 0.34559558 0.74370000 0.64343222 1 0.405141 0 -0.006618 -0.037158 0 4.007871 0
60
+ C C26 1 0.25629855 0.65440661 0.35656731 1 0.404847 0 -0.006597 -0.037123 0 4.007863 0
61
+ C C27 1 0.67136729 0.08786482 0.22070663 1 0.993341 0 0.145801 0.104668 0 3.900272 0
62
+ C C28 1 0.91213469 0.32862733 0.77929451 1 0.993008 0 0.145834 0.104733 0 3.900166 0
63
+ C C29 1 0.32862869 0.91213556 0.77929619 1 0.992978 0 0.145799 0.104726 0 3.90008 0
64
+ C C30 1 0.08786264 0.67137275 0.22070324 1 0.993453 0 0.145748 0.104631 0 3.900175 0
65
+ N N31 1 0.72188672 0.97598267 0.37026650 1 -1.241669 0 -0.242623 0.02366 0 3.769321 0
66
+ N N32 1 0.02401620 0.27810720 0.62973365 1 -1.241091 0 -0.242683 0.02364 0 3.769158 0
67
+ N N33 1 0.27811061 0.02401741 0.62973354 1 -1.241202 0 -0.242668 0.023608 0 3.769239 0
68
+ N N34 1 0.97598113 0.72189156 0.37026584 1 -1.241238 0 -0.242678 0.023655 0 3.769231 0
69
+ N N35 1 0.62846626 0.25867912 0.21014787 1 -1.201023 0 -0.358503 -0.294477 0 3.521081 0
70
+ N N36 1 0.74132100 0.37152987 0.78985046 1 -1.200989 0 -0.358528 -0.294545 0 3.521042 0
71
+ N N37 1 0.37153107 0.74132096 0.78985218 1 -1.201004 0 -0.358501 -0.294544 0 3.521055 0
72
+ N N38 1 0.25867632 0.62847153 0.21014784 1 -1.201449 0 -0.358486 -0.294529 0 3.521068 0
73
+ N N39 1 0.74224779 0.74224865 0.99003424 1 0.813659 0 0.098452 0.714366 0 4.444033 0
74
+ N N40 1 0.25775089 0.25775245 0.00996588 1 0.81367 0 0.098468 0.714351 0 4.444006 0
75
+ O O41 1 0.70363789 0.70363652 0.88672750 1 -0.597308 0 -0.222789 -0.488356 0 2.033552 0
76
+ O O42 1 0.29636350 0.29636267 0.11327227 1 -0.597305 0 -0.222808 -0.488357 0 2.033518 0
77
+ O O43 1 0.67424768 0.67424437 0.16374519 1 -0.560123 0 -0.204685 -0.463181 0 1.948536 0
78
+ O O44 1 0.32575370 0.32575614 0.83625398 1 -0.560138 0 -0.204678 -0.463153 0 1.948468 0
79
+ O O45 1 0.84738954 0.84739021 0.91568592 1 -0.526529 0 -0.20544 -0.445625 0 1.885058 0
80
+ O O46 1 0.15260914 0.15261089 0.08431306 1 -0.526525 0 -0.205451 -0.445636 0 1.88508 0
qmof_database/relaxed_structures/qmof-726afcd.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CsH8C7NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.00897655
5
+ _cell_length_b 7.08162965
6
+ _cell_length_c 24.40994940
7
+ _cell_angle_alpha 89.99784394
8
+ _cell_angle_beta 93.52635481
9
+ _cell_angle_gamma 89.99979502
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CsH8C7NO6
12
+ _chemical_formula_sum 'Cs4 H32 C28 N4 O24'
13
+ _cell_volume 1036.75832363
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 0.25208991 0.19203894 0.47250894 1 0 0.94489 0 0.582132 0 0 0.891925 0 0.820868 0 0 0.908016 0 0.793578 0 0 0.865872 0.879986 0 0.840362 0
49
+ Cs Cs1 1 0.24790866 0.69203657 0.02749220 1 0 0.944914 0 0.582138 0 0 0.891987 0 0.820857 0 0 0.908075 0 0.793533 0 0 0.865854 0.880051 0 0.84031 0
50
+ Cs Cs2 1 0.74791766 0.80796262 0.52749044 1 0 0.944895 0 0.582104 0 0 0.891919 0 0.820872 0 0 0.908015 0 0.793547 0 0 0.865836 0.879988 0 0.84033 0
51
+ Cs Cs3 1 0.75208722 0.30796357 0.97250864 1 0 0.944902 0 0.582145 0 0 0.891989 0 0.820801 0 0 0.908073 0 0.793514 0 0 0.865861 0.880049 0 0.840289 0
52
+ H H4 1 0.69343419 0.11747997 0.17389521 1 0 0.108229 0 0.95098 0 0 0.114788 0 1.014308 0 0 0.118258 0 1.012679 0 0 0.10889 0.112261 0 1.015597 0
53
+ H H5 1 0.80658738 0.61747672 0.32609590 1 0 0.108301 0 0.95073 0 0 0.114811 0 1.014124 0 0 0.118273 0 1.012484 0 0 0.108882 0.112289 0 1.015385 0
54
+ H H6 1 0.30657679 0.88250464 0.82609644 1 0 0.108214 0 0.950955 0 0 0.114724 0 1.014349 0 0 0.118236 0 1.012645 0 0 0.108846 0.112203 0 1.015605 0
55
+ H H7 1 0.19340855 0.38251637 0.67390002 1 0 0.108249 0 0.950649 0 0 0.11473 0 1.014063 0 0 0.118207 0 1.012428 0 0 0.108863 0.112203 0 1.015354 0
56
+ H H8 1 0.88700459 0.13805399 0.26742590 1 0 0.110441 0 0.972422 0 0 0.115972 0 1.040087 0 0 0.118643 0 1.039795 0 0 0.109525 0.113892 0 1.040764 0
57
+ H H9 1 0.61301176 0.63805425 0.23256736 1 0 0.110447 0 0.972391 0 0 0.115896 0 1.040176 0 0 0.118547 0 1.039885 0 0 0.109472 0.113794 0 1.04086 0
58
+ H H10 1 0.11299804 0.86194051 0.73256767 1 0 0.110456 0 0.972387 0 0 0.115984 0 1.040039 0 0 0.118635 0 1.039749 0 0 0.10949 0.113882 0 1.040722 0
59
+ H H11 1 0.38695244 0.36193601 0.76743298 1 0 0.110483 0 0.972436 0 0 0.115906 0 1.040254 0 0 0.118572 0 1.039967 0 0 0.109483 0.11383 0 1.040929 0
60
+ H H12 1 0.31817632 0.88240828 0.33705724 1 0 0.123271 0 0.942489 0 0 0.129923 0 1.004332 0 0 0.133934 0 1.001549 0 0 0.1196 0.127077 0 1.006363 0
61
+ H H13 1 0.18184706 0.38239739 0.16294501 1 0 0.123268 0 0.942503 0 0 0.129957 0 1.004393 0 0 0.133937 0 1.00157 0 0 0.119579 0.127094 0 1.006383 0
62
+ H H14 1 0.68183951 0.11758904 0.66294924 1 0 0.123344 0 0.942657 0 0 0.12999 0 1.004517 0 0 0.134005 0 1.001679 0 0 0.119629 0.127132 0 1.006507 0
63
+ H H15 1 0.81814546 0.61762676 0.83705740 1 0 0.123143 0 0.942487 0 0 0.129917 0 1.004252 0 0 0.133849 0 1.001536 0 0 0.119583 0.127069 0 1.006282 0
64
+ H H16 1 0.12580274 0.86205602 0.24263146 1 0 0.10271 0 0.972532 0 0 0.108673 0 1.039657 0 0 0.111394 0 1.039688 0 0 0.103011 0.106539 0 1.040164 0
65
+ H H17 1 0.37423252 0.36204715 0.25736998 1 0 0.102899 0 0.972532 0 0 0.1089 0 1.039697 0 0 0.11161 0 1.039741 0 0 0.103113 0.1068 0 1.040097 0
66
+ H H18 1 0.87422646 0.13792718 0.75737277 1 0 0.10273 0 0.972443 0 0 0.108706 0 1.03961 0 0 0.111431 0 1.039627 0 0 0.102988 0.106572 0 1.040104 0
67
+ H H19 1 0.62578837 0.63796570 0.74263125 1 0 0.102841 0 0.97257 0 0 0.108856 0 1.03968 0 0 0.111575 0 1.039708 0 0 0.103108 0.106733 0 1.040149 0
68
+ H H20 1 0.39130546 0.52768704 0.59352355 1 0 0.413867 0 0.897979 0 0 0.380664 0 0.966836 0 0 0.392383 0 0.94966 0 0 0.28091 0.372398 0 0.978924 0
69
+ H H21 1 0.10865825 0.02766681 0.90647984 1 0 0.413865 0 0.897968 0 0 0.380633 0 0.966884 0 0 0.392351 0 0.949709 0 0 0.280901 0.372366 0 0.978973 0
70
+ H H22 1 0.60870044 0.47230746 0.40647580 1 0 0.413922 0 0.897917 0 0 0.380733 0 0.966746 0 0 0.392451 0 0.949574 0 0 0.280929 0.372469 0 0.978832 0
71
+ H H23 1 0.89132760 0.97233192 0.09352289 1 0 0.413859 0 0.897975 0 0 0.380645 0 0.966859 0 0 0.392362 0 0.949685 0 0 0.280941 0.372378 0 0.978946 0
72
+ H H24 1 0.13216923 0.47909585 0.58427015 1 0 0.413422 0 0.897604 0 0 0.381175 0 0.964916 0 0 0.391786 0 0.949351 0 0 0.28518 0.373698 0 0.975854 0
73
+ H H25 1 0.36779843 0.97908973 0.91573313 1 0 0.413378 0 0.897645 0 0 0.381151 0 0.96492 0 0 0.391758 0 0.949363 0 0 0.28516 0.373674 0 0.975869 0
74
+ H H26 1 0.86783002 0.52090853 0.41572745 1 0 0.413458 0 0.897533 0 0 0.381199 0 0.964871 0 0 0.391809 0 0.94931 0 0 0.285165 0.37372 0 0.975817 0
75
+ H H27 1 0.63219578 0.02091041 0.08426849 1 0 0.413289 0 0.897767 0 0 0.381063 0 0.965044 0 0 0.391673 0 0.94948 0 0 0.285126 0.373587 0 0.975987 0
76
+ H H28 1 0.75265652 0.33158909 0.48462461 1 0 0.405375 0 0.913565 0 0 0.376932 0 0.975243 0 0 0.387504 0 0.959724 0 0 0.272641 0.369469 0 0.986187 0
77
+ H H29 1 0.74735453 0.83158542 0.01537703 1 0 0.405403 0 0.913514 0 0 0.376956 0 0.975203 0 0 0.38753 0 0.959678 0 0 0.272666 0.369495 0 0.986141 0
78
+ H H30 1 0.24734939 0.66841247 0.51537433 1 0 0.405409 0 0.913539 0 0 0.376961 0 0.975228 0 0 0.387534 0 0.959703 0 0 0.272644 0.369497 0 0.98617 0
79
+ H H31 1 0.25264302 0.16841614 0.98462383 1 0 0.405459 0 0.913442 0 0 0.377006 0 0.975138 0 0 0.38758 0 0.959617 0 0 0.272693 0.369543 0 0.986083 0
80
+ H H32 1 0.77989564 0.30901818 0.54913196 1 0 0.423152 0 0.879763 0 0 0.39488 0 0.939509 0 0 0.405796 0 0.923395 0 0 0.286774 0.387164 0 0.950872 0
81
+ H H33 1 0.72008753 0.80900923 0.95086963 1 0 0.423152 0 0.879791 0 0 0.394984 0 0.939378 0 0 0.405901 0 0.923265 0 0 0.286817 0.387266 0 0.950748 0
82
+ H H34 1 0.22011194 0.69098762 0.45086578 1 0 0.423189 0 0.879719 0 0 0.394924 0 0.939454 0 0 0.40584 0 0.923346 0 0 0.286795 0.387203 0 0.950828 0
83
+ H H35 1 0.27990834 0.19099233 0.04913243 1 0 0.423083 0 0.879884 0 0 0.394912 0 0.93948 0 0 0.40583 0 0.923363 0 0 0.286792 0.387192 0 0.950849 0
84
+ C C36 1 0.39642058 0.99035933 0.20288098 1 0 -0.033615 0 3.695442 0 0 -0.017576 0 3.931747 0 0 -0.022158 0 3.95217 0 0 -0.002819 -0.014559 0 3.917829 0
85
+ C C37 1 0.10360182 0.49035568 0.29711513 1 0 -0.033706 0 3.695664 0 0 -0.017688 0 3.932094 0 0 -0.022268 0 3.952459 0 0 -0.002999 -0.014677 0 3.918126 0
86
+ C C38 1 0.60358696 0.00962245 0.79712086 1 0 -0.033751 0 3.695692 0 0 -0.017646 0 3.932 0 0 -0.022236 0 3.952384 0 0 -0.002892 -0.014622 0 3.918016 0
87
+ C C39 1 0.89639743 0.50964870 0.70288289 1 0 -0.033812 0 3.695612 0 0 -0.017758 0 3.931905 0 0 -0.022339 0 3.952328 0 0 -0.002956 -0.014744 0 3.917986 0
88
+ C C40 1 0.61159052 0.06671686 0.20957423 1 0 -0.057438 0 3.693534 0 0 -0.080636 0 3.946375 0 0 -0.082475 0 3.966024 0 0 -0.07654 -0.079225 0 3.933082 0
89
+ C C41 1 0.88843985 0.56671235 0.29042004 1 0 -0.057622 0 3.693479 0 0 -0.080771 0 3.946346 0 0 -0.082607 0 3.965959 0 0 -0.076467 -0.079356 0 3.933003 0
90
+ C C42 1 0.38841707 0.93327057 0.79042310 1 0 -0.057502 0 3.69363 0 0 -0.08068 0 3.946473 0 0 -0.082545 0 3.966061 0 0 -0.076492 -0.079268 0 3.933119 0
91
+ C C43 1 0.11155436 0.43327933 0.70958118 1 0 -0.057521 0 3.693475 0 0 -0.080641 0 3.946274 0 0 -0.082491 0 3.96593 0 0 -0.076436 -0.079226 0 3.932981 0
92
+ C C44 1 0.72063168 0.07821231 0.26138696 1 0 -0.093368 0 3.709483 0 0 -0.116271 0 3.967038 0 0 -0.116436 0 3.985643 0 0 -0.074949 -0.115892 0 3.953959 0
93
+ C C45 1 0.77940357 0.57821867 0.23860849 1 0 -0.093076 0 3.70945 0 0 -0.115592 0 3.965797 0 0 -0.116011 0 3.985496 0 0 -0.074844 -0.115481 0 3.953833 0
94
+ C C46 1 0.27938758 0.92178784 0.73861015 1 0 -0.093226 0 3.709449 0 0 -0.115776 0 3.96585 0 0 -0.116208 0 3.98557 0 0 -0.074875 -0.115654 0 3.953864 0
95
+ C C47 1 0.22058231 0.42176877 0.76139218 1 0 -0.093053 0 3.709564 0 0 -0.115848 0 3.967044 0 0 -0.116007 0 3.985655 0 0 -0.07484 -0.115482 0 3.953976 0
96
+ C C48 1 0.61109996 0.01236312 0.30643296 1 0 0.085981 0 3.696251 0 0 0.06793 0 3.945087 0 0 0.071097 0 3.969664 0 0 0.083927 0.069382 0 3.930505 0
97
+ C C49 1 0.88892426 0.51235807 0.19356224 1 0 0.085506 0 3.696533 0 0 0.072756 0 3.948275 0 0 0.070756 0 3.969963 0 0 0.083781 0.069019 0 3.930788 0
98
+ C C50 1 0.38891928 0.98764127 0.69356620 1 0 0.085861 0 3.696424 0 0 0.072954 0 3.948163 0 0 0.070952 0 3.969856 0 0 0.083864 0.069273 0 3.930711 0
99
+ C C51 1 0.11106160 0.48764349 0.80644007 1 0 0.085507 0 3.696227 0 0 0.067477 0 3.945325 0 0 0.070618 0 3.969871 0 0 0.083742 0.068934 0 3.930732 0
100
+ C C52 1 0.39796422 0.93295395 0.30102664 1 0 -0.085435 0 3.684743 0 0 -0.111426 0 3.94311 0 0 -0.111487 0 3.960143 0 0 -0.069604 -0.110941 0 3.930693 0
101
+ C C53 1 0.10207865 0.43295698 0.19897822 1 0 -0.085268 0 3.684737 0 0 -0.111034 0 3.942107 0 0 -0.111307 0 3.960138 0 0 -0.069447 -0.110819 0 3.930746 0
102
+ C C54 1 0.60204835 0.06703914 0.69897241 1 0 -0.085558 0 3.6851 0 0 -0.111269 0 3.942507 0 0 -0.111603 0 3.960524 0 0 -0.069651 -0.111035 0 3.9311 0
103
+ C C55 1 0.89792224 0.56706293 0.80102187 1 0 -0.085194 0 3.684576 0 0 -0.111286 0 3.943013 0 0 -0.111252 0 3.960078 0 0 -0.069449 -0.110815 0 3.930627 0
104
+ C C56 1 0.29222924 0.92208974 0.24880602 1 0 -0.067123 0 3.708964 0 0 -0.085689 0 3.955984 0 0 -0.08802 0 3.977708 0 0 -0.076988 -0.084128 0 3.941722 0
105
+ C C57 1 0.20780875 0.42208749 0.25119765 1 0 -0.06727 0 3.709472 0 0 -0.085991 0 3.95669 0 0 -0.088335 0 3.97833 0 0 -0.077123 -0.08442 0 3.942345 0
106
+ C C58 1 0.70777999 0.07789629 0.75119420 1 0 -0.067149 0 3.708966 0 0 -0.085777 0 3.956057 0 0 -0.088109 0 3.977696 0 0 -0.076994 -0.084221 0 3.941708 0
107
+ C C59 1 0.79220213 0.57793242 0.74880424 1 0 -0.067153 0 3.709373 0 0 -0.08586 0 3.95649 0 0 -0.088192 0 3.978195 0 0 -0.077111 -0.084286 0 3.942221 0
108
+ C C60 1 0.27211166 0.98723228 0.14704888 1 0 0.6373 0 3.948011 0 0 0.585814 0 4.251092 0 0 0.618723 0 4.243783 0 0 0.194477 0.563678 0 4.254982 0
109
+ C C61 1 0.22789070 0.48721722 0.35295268 1 0 0.637514 0 3.947417 0 0 0.586096 0 4.250346 0 0 0.619009 0 4.243058 0 0 0.194622 0.563955 0 4.254283 0
110
+ C C62 1 0.72787423 0.01275798 0.85295016 1 0 0.637437 0 3.947912 0 0 0.585886 0 4.251035 0 0 0.618796 0 4.243754 0 0 0.194474 0.563747 0 4.254959 0
111
+ C C63 1 0.77209683 0.51278151 0.64704925 1 0 0.637514 0 3.947539 0 0 0.586084 0 4.250504 0 0 0.618997 0 4.243181 0 0 0.194554 0.563948 0 4.254405 0
112
+ N N64 1 0.72500775 0.02563763 0.36102671 1 0 0.482206 0 3.932858 0 0 0.5523 0 4.171232 0 0 0.554815 0 4.208296 0 0 0.059047 0.537378 0 4.167532 0
113
+ N N65 1 0.77502132 0.52560004 0.13897170 1 0 0.482422 0 3.932746 0 0 0.53359 0 4.201031 0 0 0.554552 0 4.208794 0 0 0.059224 0.537236 0 4.167808 0
114
+ N N66 1 0.27500984 0.97438793 0.63897160 1 0 0.482258 0 3.932727 0 0 0.533841 0 4.200498 0 0 0.554821 0 4.208218 0 0 0.059143 0.537272 0 4.167593 0
115
+ N N67 1 0.22497455 0.47439022 0.86103036 1 0 0.48272 0 3.9327 0 0 0.552263 0 4.171735 0 0 0.554851 0 4.208757 0 0 0.059253 0.537342 0 4.168029 0
116
+ O O68 1 0.26989371 0.50001733 0.56456908 1 0 -0.886 0 1.832638 0 0 -0.829052 0 1.997809 0 0 -0.849531 0 1.965987 0 0 -0.65956 -0.814371 0 2.019938 0
117
+ O O69 1 0.23007694 0.00002862 0.93543473 1 0 -0.885965 0 1.83274 0 0 -0.828994 0 1.997863 0 0 -0.849482 0 1.96609 0 0 -0.659569 -0.814324 0 2.020001 0
118
+ O O70 1 0.73010554 0.49997434 0.43542894 1 0 -0.886087 0 1.83257 0 0 -0.829139 0 1.997713 0 0 -0.849618 0 1.965908 0 0 -0.65954 -0.814463 0 2.019853 0
119
+ O O71 1 0.76991560 0.99997435 0.06456687 1 0 -0.88588 0 1.832839 0 0 -0.828937 0 1.997982 0 0 -0.849415 0 1.966179 0 0 -0.659589 -0.814263 0 2.020103 0
120
+ O O72 1 0.76242809 0.23516589 0.51463409 1 0 -0.956866 0 1.806477 0 0 -0.908916 0 1.975228 0 0 -0.928764 0 1.94504 0 0 -0.787388 -0.894548 0 1.996197 0
121
+ O O73 1 0.73756912 0.73515540 0.98536937 1 0 -0.956916 0 1.806541 0 0 -0.909069 0 1.975165 0 0 -0.928907 0 1.944952 0 0 -0.78743 -0.894701 0 1.99613 0
122
+ O O74 1 0.23757782 0.76483850 0.48536485 1 0 -0.956927 0 1.806383 0 0 -0.908976 0 1.975121 0 0 -0.928823 0 1.944916 0 0 -0.787389 -0.894604 0 1.996096 0
123
+ O O75 1 0.26242842 0.26484898 0.01463231 1 0 -0.956895 0 1.806518 0 0 -0.90905 0 1.975152 0 0 -0.928884 0 1.944929 0 0 -0.787446 -0.89468 0 1.996124 0
124
+ O O76 1 0.37073326 0.05820282 0.10692687 1 0 -0.682243 0 2.030627 0 0 -0.619365 0 2.25409 0 0 -0.64491 0 2.242891 0 0 -0.354179 -0.601494 0 2.261217 0
125
+ O O77 1 0.12929495 0.55821113 0.39307460 1 0 -0.682246 0 2.030457 0 0 -0.619322 0 2.253865 0 0 -0.644865 0 2.242684 0 0 -0.354114 -0.601456 0 2.261017 0
126
+ O O78 1 0.62925763 0.94179309 0.89307265 1 0 -0.682247 0 2.030628 0 0 -0.619353 0 2.254099 0 0 -0.644897 0 2.24292 0 0 -0.354116 -0.601491 0 2.261249 0
127
+ O O79 1 0.87070095 0.44179466 0.60692460 1 0 -0.682323 0 2.030477 0 0 -0.619421 0 2.253905 0 0 -0.644965 0 2.242705 0 0 -0.354126 -0.601554 0 2.261038 0
128
+ O O80 1 0.07823073 0.91683495 0.14408555 1 0 -0.634298 0 1.967221 0 0 -0.585227 0 2.194496 0 0 -0.610667 0 2.188014 0 0 -0.338848 -0.567397 0 2.198425 0
129
+ O O81 1 0.42176064 0.41677975 0.35591581 1 0 -0.634524 0 1.966863 0 0 -0.585519 0 2.194229 0 0 -0.610949 0 2.187689 0 0 -0.339098 -0.56769 0 2.198104 0
130
+ O O82 1 0.92176016 0.08316237 0.85591398 1 0 -0.634339 0 1.966951 0 0 -0.585268 0 2.194336 0 0 -0.6107 0 2.187803 0 0 -0.338879 -0.567429 0 2.198208 0
131
+ O O83 1 0.57823022 0.58320063 0.64408617 1 0 -0.634417 0 1.966927 0 0 -0.58536 0 2.194164 0 0 -0.610796 0 2.187672 0 0 -0.339005 -0.567539 0 2.198099 0
132
+ O O84 1 0.62124492 0.97578371 0.40113833 1 0 -0.385069 0 1.791243 0 0 -0.383871 0 1.994906 0 0 -0.389377 0 1.99923 0 0 -0.177465 -0.375699 0 1.998809 0
133
+ O O85 1 0.87874806 0.47572274 0.09886222 1 0 -0.385043 0 1.791227 0 0 -0.377289 0 2.004129 0 0 -0.389165 0 1.999401 0 0 -0.177519 -0.375527 0 1.998918 0
134
+ O O86 1 0.37875260 0.02424045 0.59886539 1 0 -0.384915 0 1.791572 0 0 -0.377305 0 2.004306 0 0 -0.38918 0 1.999574 0 0 -0.177336 -0.375476 0 1.999199 0
135
+ O O87 1 0.12122778 0.52427317 0.90114157 1 0 -0.385283 0 1.790901 0 0 -0.383875 0 1.994783 0 0 -0.389406 0 1.999072 0 0 -0.177607 -0.375699 0 1.998682 0
136
+ O O88 1 0.92051911 0.08429187 0.36467089 1 0 -0.369362 0 1.761857 0 0 -0.362902 0 1.953388 0 0 -0.368489 0 1.959196 0 0 -0.151449 -0.35463 0 1.956243 0
137
+ O O89 1 0.57949936 0.58426485 0.13532873 1 0 -0.369452 0 1.761546 0 0 -0.356487 0 1.962328 0 0 -0.368445 0 1.959081 0 0 -0.151521 -0.354617 0 1.956049 0
138
+ O O90 1 0.07946845 0.91574076 0.63532858 1 0 -0.369475 0 1.761385 0 0 -0.356645 0 1.961967 0 0 -0.368616 0 1.958731 0 0 -0.151582 -0.354695 0 1.955789 0
139
+ O O91 1 0.42047649 0.41572258 0.86467383 1 0 -0.369519 0 1.762011 0 0 -0.362801 0 1.953655 0 0 -0.368426 0 1.959487 0 0 -0.151495 -0.35453 0 1.956509 0
qmof_database/relaxed_structures/qmof-74b2b06.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnP2H20C7Cl2O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.05491073
5
+ _cell_length_b 8.92823253
6
+ _cell_length_c 14.02666849
7
+ _cell_angle_alpha 77.17396857
8
+ _cell_angle_beta 87.79723877
9
+ _cell_angle_gamma 71.33364686
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnP2H20C7Cl2O9
12
+ _chemical_formula_sum 'Zn2 P4 H40 C14 Cl4 O18'
13
+ _cell_volume 815.64206223
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 0.78043087 0.20766236 0.07519243 1 0 1.305096 0 1.626077 0 0 1.146049 0 2.091378 0 0 1.189339 0 2.027571 0 0 0.710836 1.114828 0 2.13609 0
49
+ Zn Zn1 1 0.21956347 0.79233592 0.92480573 1 0 1.305161 0 1.625948 0 0 1.146105 0 2.091241 0 0 1.189388 0 2.027428 0 0 0.710878 1.114882 0 2.135952 0
50
+ P P2 1 0.36773215 0.29520093 0.19734946 1 0 1.405224 0 4.887675 0 0 1.228002 0 5.403596 0 0 1.28021 0 5.365079 0 0 0.360601 1.191417 0 5.429846 0
51
+ P P3 1 0.63226741 0.70479860 0.80264902 1 0 1.405272 0 4.887558 0 0 1.228042 0 5.403521 0 0 1.280251 0 5.364997 0 0 0.360616 1.191453 0 5.429775 0
52
+ P P4 1 0.23538940 0.99272702 0.18544922 1 0 1.390643 0 4.894648 0 0 1.211362 0 5.411902 0 0 1.26333 0 5.373604 0 0 0.359896 1.175002 0 5.4378 0
53
+ P P5 1 0.76463020 0.00726534 0.81455176 1 0 1.390769 0 4.894575 0 0 1.211474 0 5.411831 0 0 1.263436 0 5.37353 0 0 0.35996 1.17512 0 5.437724 0
54
+ H H6 1 0.63266809 0.95945173 0.09226198 1 0 0.451898 0 0.837283 0 0 0.420719 0 0.899006 0 0 0.431161 0 0.883979 0 0 0.299811 0.413398 0 0.909474 0
55
+ H H7 1 0.36732873 0.04054779 0.90773803 1 0 0.451843 0 0.837364 0 0 0.420683 0 0.899057 0 0 0.431121 0 0.884035 0 0 0.299819 0.413364 0 0.909521 0
56
+ H H8 1 0.79408917 0.94560557 0.00588080 1 0 0.432127 0 0.863342 0 0 0.403094 0 0.923217 0 0 0.412974 0 0.908642 0 0 0.299935 0.396182 0 0.933335 0
57
+ H H9 1 0.20591284 0.05439520 0.99411884 1 0 0.432112 0 0.863358 0 0 0.403058 0 0.923261 0 0 0.412954 0 0.908672 0 0 0.299913 0.396148 0 0.933378 0
58
+ H H10 1 0.96704390 0.41463587 0.09428989 1 0 0.436361 0 0.858551 0 0 0.403402 0 0.924847 0 0 0.413492 0 0.910251 0 0 0.292813 0.396272 0 0.935091 0
59
+ H H11 1 0.03295943 0.58536123 0.90570812 1 0 0.436464 0 0.858412 0 0 0.403526 0 0.924695 0 0 0.413616 0 0.910096 0 0 0.292828 0.396394 0 0.934943 0
60
+ H H12 1 0.79013450 0.50769909 0.01401532 1 0 0.443887 0 0.84572 0 0 0.41611 0 0.902207 0 0 0.426011 0 0.887842 0 0 0.299874 0.409326 0 0.911919 0
61
+ H H13 1 0.20987196 0.49230043 0.98598006 1 0 0.44382 0 0.845828 0 0 0.416053 0 0.902304 0 0 0.425951 0 0.887942 0 0 0.299854 0.409269 0 0.912016 0
62
+ H H14 1 0.60977281 0.24232598 0.90092081 1 0 0.448307 0 0.842628 0 0 0.41624 0 0.906066 0 0 0.427028 0 0.890427 0 0 0.303664 0.408589 0 0.917218 0
63
+ H H15 1 0.39021527 0.75767112 0.09908275 1 0 0.448369 0 0.842536 0 0 0.416327 0 0.905951 0 0 0.4271 0 0.890324 0 0 0.303663 0.408674 0 0.917106 0
64
+ H H16 1 0.69254996 0.39459292 0.89719964 1 0 0.440881 0 0.834746 0 0 0.410777 0 0.903076 0 0 0.42063 0 0.888545 0 0 0.312172 0.403458 0 0.914011 0
65
+ H H17 1 0.30743572 0.60540660 0.10280363 1 0 0.440825 0 0.834667 0 0 0.410709 0 0.903151 0 0 0.42056 0 0.888624 0 0 0.312113 0.403393 0 0.914084 0
66
+ H H18 1 0.62032438 0.25889672 0.34646955 1 0 0.015853 0 0.942245 0 0 0.029083 0 1.00447 0 0 0.028978 0 1.004324 0 0 0.094521 0.02924 0 1.004082 0
67
+ H H19 1 0.37967386 0.74110281 0.65353041 1 0 0.015857 0 0.942254 0 0 0.029077 0 1.004481 0 0 0.028972 0 1.004338 0 0 0.094522 0.029235 0 1.004093 0
68
+ H H20 1 0.66054598 0.51497213 0.24897148 1 0 0.122894 0 0.948716 0 0 0.142233 0 1.010394 0 0 0.14427 0 1.009707 0 0 0.089609 0.140631 0 1.011078 0
69
+ H H21 1 0.33945368 0.48502741 0.75102843 1 0 0.122921 0 0.948669 0 0 0.142255 0 1.010354 0 0 0.144294 0 1.009665 0 0 0.089622 0.140655 0 1.011037 0
70
+ H H22 1 0.71424701 0.49499214 0.37479934 1 0 0.102332 0 0.962615 0 0 0.124766 0 1.023204 0 0 0.125243 0 1.024427 0 0 0.086835 0.124288 0 1.022187 0
71
+ H H23 1 0.28575088 0.50500864 0.62520259 1 0 0.10229 0 0.962671 0 0 0.124771 0 1.023198 0 0 0.125248 0 1.024421 0 0 0.086826 0.124294 0 1.02218 0
72
+ H H24 1 0.48000162 0.62935353 0.31995844 1 0 0.123895 0 0.957474 0 0 0.13932 0 1.02664 0 0 0.141808 0 1.025357 0 0 0.089779 0.137612 0 1.027156 0
73
+ H H25 1 0.52000087 0.37064237 0.68004121 1 0 0.123882 0 0.957421 0 0 0.139304 0 1.026603 0 0 0.141794 0 1.025317 0 0 0.089775 0.137599 0 1.027115 0
74
+ H H26 1 0.29433906 0.48128911 0.44989859 1 0 0.106226 0 0.954371 0 0 0.130346 0 1.011054 0 0 0.131745 0 1.010844 0 0 0.088844 0.129252 0 1.011355 0
75
+ H H27 1 0.70565909 0.51871406 0.55010011 1 0 0.106212 0 0.954336 0 0 0.130315 0 1.011045 0 0 0.131715 0 1.010835 0 0 0.088832 0.129223 0 1.011344 0
76
+ H H28 1 0.52213889 0.33779481 0.50573896 1 0 0.110406 0 0.959881 0 0 0.13188 0 1.021951 0 0 0.132505 0 1.02335 0 0 0.089713 0.13168 0 1.02042 0
77
+ H H29 1 0.47785732 0.66220955 0.49425891 1 0 0.110389 0 0.959858 0 0 0.131856 0 1.021941 0 0 0.13248 0 1.023342 0 0 0.089684 0.131655 0 1.020412 0
78
+ H H30 1 0.33888107 0.27017950 0.46089988 1 0 0.094234 0 0.99527 0 0 0.107442 0 1.072181 0 0 0.108992 0 1.071802 0 0 0.07542 0.106386 0 1.072348 0
79
+ H H31 1 0.66111527 0.72982124 0.53909997 1 0 0.094239 0 0.995264 0 0 0.107466 0 1.072156 0 0 0.109014 0 1.071779 0 0 0.075433 0.10641 0 1.07232 0
80
+ H H32 1 0.86432791 0.98191159 0.26138745 1 0 0.023563 0 0.952997 0 0 0.033553 0 1.021977 0 0 0.033746 0 1.021401 0 0 0.097932 0.033593 0 1.021578 0
81
+ H H33 1 0.13566547 0.01809276 0.73861053 1 0 0.02346 0 0.953124 0 0 0.033461 0 1.022113 0 0 0.033641 0 1.021537 0 0 0.097908 0.033499 0 1.021717 0
82
+ H H34 1 0.09018295 0.72877348 0.44066694 1 0 0.103529 0 0.956328 0 0 0.126389 0 1.015915 0 0 0.127965 0 1.01542 0 0 0.085125 0.125207 0 1.016348 0
83
+ H H35 1 0.90982144 0.27123218 0.55933329 1 0 0.10356 0 0.956234 0 0 0.126403 0 1.015842 0 0 0.127981 0 1.015343 0 0 0.085114 0.125221 0 1.016278 0
84
+ H H36 1 0.83334784 0.84718198 0.43571622 1 0 0.102614 0 0.981129 0 0 0.122672 0 1.046885 0 0 0.123647 0 1.04733 0 0 0.080809 0.121901 0 1.04673 0
85
+ H H37 1 0.16665514 0.15282002 0.56428391 1 0 0.102616 0 0.981134 0 0 0.122672 0 1.04691 0 0 0.123642 0 1.047359 0 0 0.0808 0.121918 0 1.046741 0
86
+ H H38 1 0.02045283 0.94343827 0.42599154 1 0 0.098467 0 0.991899 0 0 0.111605 0 1.067465 0 0 0.113261 0 1.067236 0 0 0.075028 0.110371 0 1.067722 0
87
+ H H39 1 0.97954674 0.05656856 0.57400726 1 0 0.098442 0 0.991962 0 0 0.111565 0 1.06753 0 0 0.11322 0 1.0673 0 0 0.075016 0.110333 0 1.067786 0
88
+ H H40 1 0.93233776 0.73731799 0.18760895 1 0 0.120658 0 0.948416 0 0 0.139818 0 1.008792 0 0 0.142706 0 1.006471 0 0 0.088817 0.137708 0 1.010553 0
89
+ H H41 1 0.06766535 0.26267672 0.81239299 1 0 0.120679 0 0.948309 0 0 0.139798 0 1.008733 0 0 0.142687 0 1.006411 0 0 0.088812 0.137692 0 1.010487 0
90
+ H H42 1 0.76006063 0.74236711 0.28236448 1 0 0.114752 0 0.969129 0 0 0.134676 0 1.033503 0 0 0.135321 0 1.035124 0 0 0.08898 0.134035 0 1.032387 0
91
+ H H43 1 0.23994439 0.25763005 0.71763774 1 0 0.114777 0 0.969119 0 0 0.134678 0 1.033523 0 0 0.135325 0 1.035142 0 0 0.088982 0.134035 0 1.032409 0
92
+ H H44 1 0.01299589 0.60926153 0.30556262 1 0 0.11191 0 0.957545 0 0 0.127722 0 1.025835 0 0 0.129701 0 1.02527 0 0 0.083512 0.126836 0 1.024955 0
93
+ H H45 1 0.98700448 0.39074049 0.69444117 1 0 0.111905 0 0.957576 0 0 0.127704 0 1.025856 0 0 0.129684 0 1.025291 0 0 0.083514 0.126816 0 1.024981 0
94
+ C C46 1 0.26672660 0.13106188 0.26167106 1 0 -0.317731 0 3.530317 0 0 -0.275056 0 3.81077 0 0 -0.281628 0 3.813564 0 0 0.035047 -0.270753 0 3.809534 0
95
+ C C47 1 0.73327553 0.86893891 0.73833071 1 0 -0.317763 0 3.530551 0 0 -0.275114 0 3.811059 0 0 -0.281687 0 3.813854 0 0 0.035031 -0.270812 0 3.809821 0
96
+ C C48 1 0.50649035 0.37557433 0.34887771 1 0 0.342899 0 3.576564 0 0 0.322409 0 3.831812 0 0 0.331318 0 3.842369 0 0 0.004978 0.31617 0 3.824376 0
97
+ C C49 1 0.49350793 0.62442521 0.65112296 1 0 0.342836 0 3.576468 0 0 0.322351 0 3.831719 0 0 0.331256 0 3.842282 0 0 0.00496 0.316113 0 3.824281 0
98
+ C C50 1 0.59531047 0.51206399 0.32136676 1 0 -0.374889 0 3.672819 0 0 -0.454707 0 3.914901 0 0 -0.458413 0 3.923614 0 0 -0.258224 -0.452231 0 3.909319 0
99
+ C C51 1 0.40469299 0.48793314 0.67863338 1 0 -0.374831 0 3.672686 0 0 -0.454685 0 3.914782 0 0 -0.458391 0 3.923493 0 0 -0.258209 -0.452209 0 3.909197 0
100
+ C C52 1 0.40933053 0.36557252 0.44718876 1 0 -0.360074 0 3.67947 0 0 -0.442204 0 3.923814 0 0 -0.445602 0 3.933255 0 0 -0.253127 -0.439588 0 3.916809 0
101
+ C C53 1 0.59066679 0.63442579 0.55281142 1 0 -0.360041 0 3.679437 0 0 -0.442161 0 3.923755 0 0 -0.445558 0 3.933198 0 0 -0.253107 -0.439544 0 3.916749 0
102
+ C C54 1 0.97037078 0.86361962 0.29614355 1 0 0.341484 0 3.565225 0 0 0.322516 0 3.818683 0 0 0.331484 0 3.829444 0 0 0.005983 0.31625 0 3.810817 0
103
+ C C55 1 0.02962751 0.13638357 0.70385728 1 0 0.341533 0 3.565386 0 0 0.322548 0 3.818839 0 0 0.331542 0 3.82958 0 0 0.005917 0.316289 0 3.810976 0
104
+ C C56 1 0.98012655 0.84525724 0.40618686 1 0 -0.3654 0 3.69735 0 0 -0.449543 0 3.944495 0 0 -0.452915 0 3.953237 0 0 -0.25753 -0.446853 0 3.938183 0
105
+ C C57 1 0.01987594 0.15474962 0.59381325 1 0 -0.365374 0 3.697339 0 0 -0.449492 0 3.944458 0 0 -0.452878 0 3.953232 0 0 -0.257468 -0.44682 0 3.938128 0
106
+ C C58 1 0.91719770 0.72878861 0.26644593 1 0 -0.356452 0 3.649662 0 0 -0.436178 0 3.889874 0 0 -0.439888 0 3.898209 0 0 -0.256878 -0.433988 0 3.884429 0
107
+ C C59 1 0.08280576 0.27121217 0.73355436 1 0 -0.356445 0 3.649611 0 0 -0.436094 0 3.889817 0 0 -0.439807 0 3.898144 0 0 -0.256858 -0.433907 0 3.884366 0
108
+ Cl Cl60 1 0.02571961 0.22901297 0.30390439 1 0 -0.020498 0 1.423608 0 0 0.00162 0 1.671302 0 0 -0.000949 0 1.66423 0 0 0.047985 0.0032 0 1.67469 0
109
+ Cl Cl61 1 0.97427854 0.77099020 0.69609431 1 0 -0.020463 0 1.423674 0 0 0.001646 0 1.671397 0 0 -0.000925 0 1.664325 0 0 0.047996 0.003226 0 1.674786 0
110
+ Cl Cl62 1 0.43003591 0.00841256 0.36409620 1 0 -0.029615 0 1.395777 0 0 -0.01088 0 1.637711 0 0 -0.012821 0 1.63099 0 0 0.035509 -0.009949 0 1.641511 0
111
+ Cl Cl63 1 0.56996013 0.99158577 0.63590616 1 0 -0.029598 0 1.395757 0 0 -0.010864 0 1.637699 0 0 -0.012803 0 1.630977 0 0 0.035528 -0.009929 0 1.641501 0
112
+ O O64 1 0.75596141 0.98361117 0.06682878 1 0 -0.852972 0 1.902515 0 0 -0.785136 0 2.106797 0 0 -0.807795 0 2.073038 0 0 -0.574534 -0.7689 0 2.12991 0
113
+ O O65 1 0.24403572 0.01639442 0.93316888 1 0 -0.852929 0 1.902558 0 0 -0.785101 0 2.106874 0 0 -0.807777 0 2.07308 0 0 -0.574535 -0.768866 0 2.12998 0
114
+ O O66 1 0.82605190 0.42841569 0.07756719 1 0 -0.847137 0 1.869067 0 0 -0.787014 0 2.071945 0 0 -0.809128 0 2.037787 0 0 -0.574462 -0.771103 0 2.095136 0
115
+ O O67 1 0.17394938 0.57158624 0.92242873 1 0 -0.847156 0 1.869055 0 0 -0.787086 0 2.071873 0 0 -0.809199 0 2.037716 0 0 -0.574431 -0.771176 0 2.095066 0
116
+ O O68 1 0.64614666 0.31114545 0.93971797 1 0 -0.848041 0 1.892827 0 0 -0.778033 0 2.107407 0 0 -0.798597 0 2.068887 0 0 -0.565469 -0.764064 0 2.135126 0
117
+ O O69 1 0.35382903 0.68885400 0.06028426 1 0 -0.848028 0 1.892628 0 0 -0.778046 0 2.107266 0 0 -0.798589 0 2.068793 0 0 -0.56537 -0.764076 0 2.134989 0
118
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qmof_database/relaxed_structures/qmof-75cdf73.cif ADDED
@@ -0,0 +1,291 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Hf3H41C69O16
3
+ _symmetry_space_group_name_H-M 'P 1'
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+ _cell_length_a 19.94487825
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+ _cell_length_b 19.96378035
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+ _cell_length_c 20.09253524
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+ _cell_angle_alpha 92.74571860
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+ _cell_angle_beta 91.96267196
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+ _cell_angle_gamma 92.87260861
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+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Hf3H41C69O16
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+ _chemical_formula_sum 'Hf6 H82 C138 O32'
13
+ _cell_volume 7975.73487603
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+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
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+ _symmetry_equiv_pos_as_xyz
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+ 1 'x, y, z'
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+ loop_
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+ _atom_site_type_symbol
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+ _atom_site_label
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+ _atom_site_symmetry_multiplicity
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+ _atom_site_fract_x
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+ _atom_site_fract_y
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+ _atom_site_fract_z
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+ _atom_site_occupancy
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+ _atom_site_pbe_bader_charge
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+ _atom_site_pbe_bader_spin_density
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+ _atom_site_pbe_cm5_charge
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+ _atom_site_pbe_ddec_charge
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+ _atom_site_pbe_ddec_spin_density
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+ _atom_site_pbe_ddec_sum_bond_order
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+ _atom_site_pbe_magmom
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199
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201
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202
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203
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204
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206
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208
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210
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211
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212
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213
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224
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232
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239
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245
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246
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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267
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268
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269
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270
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qmof_database/relaxed_structures/qmof-79f273c.cif ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH5C8O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.62782981
5
+ _cell_length_b 8.74168138
6
+ _cell_length_c 11.10985904
7
+ _cell_angle_alpha 81.14283586
8
+ _cell_angle_beta 72.62183128
9
+ _cell_angle_gamma 75.49123006
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH5C8O7
12
+ _chemical_formula_sum 'Al2 H10 C16 O14'
13
+ _cell_volume 592.52893298
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 0.48679591 0.52610984 0.49775512 1 2.5059 0 0.402086 1.630323 0 2.589691 0
35
+ Al Al1 1 0.98669990 0.52454203 0.49938332 1 2.501844 0 0.398116 1.636448 0 2.583861 0
36
+ H H2 1 0.79971298 0.60247352 0.34205884 1 0.614297 0 0.35284 0.423643 0 0.865941 0
37
+ H H3 1 0.20115902 0.41935416 0.65004918 1 0.638437 0 0.353151 0.428976 0 0.859787 0
38
+ H H4 1 0.18968034 0.26304501 0.24123777 1 0.06907 0 0.100071 0.105261 0 1.038763 0
39
+ H H5 1 0.09664579 0.07859533 0.13147264 1 0.058456 0 0.102696 0.100967 0 0.991851 0
40
+ H H6 1 0.44769689 0.27077995 0.77371087 1 0.045046 0 0.10163 0.105317 0 1.034248 0
41
+ H H7 1 0.22957486 0.08149919 0.89484578 1 0.061153 0 0.10486 0.104919 0 0.986467 0
42
+ H H8 1 0.80379976 0.88597276 0.46192425 1 0.652937 0 0.317771 0.360024 0 0.947429 0
43
+ H H9 1 0.16475701 0.16374073 0.53681320 1 0.660972 0 0.316624 0.356534 0 0.954872 0
44
+ H H10 1 0.84638362 0.65122800 0.78197573 1 0.631286 0 0.318883 0.357974 0 0.951329 0
45
+ H H11 1 0.60750065 0.64576388 0.20927315 1 0.651705 0 0.316044 0.34749 0 0.977753 0
46
+ C C12 1 0.34577626 0.50335407 0.27106240 1 1.506512 0 0.273728 0.672721 0 4.027654 0
47
+ C C13 1 0.15335832 0.80992907 0.50127707 1 1.505531 0 0.25813 0.600284 0 4.102303 0
48
+ C C14 1 0.63127422 0.51815636 0.72701885 1 1.490528 0 0.272526 0.668438 0 4.047222 0
49
+ C C15 1 0.81864767 0.23959631 0.49642092 1 1.507353 0 0.256812 0.596239 0 4.106065 0
50
+ C C16 1 0.88751955 0.06677089 0.48862534 1 0.618888 0 0.065785 0.038244 0 4.060816 0
51
+ C C17 1 0.08382576 0.98271223 0.50917579 1 0.602708 0 0.065974 0.039258 0 4.058104 0
52
+ C C18 1 0.43304625 0.48499704 0.13444996 1 0.045294 0 -0.029957 -0.237351 0 3.951835 0
53
+ C C19 1 0.36448996 0.38225962 0.07116904 1 0.051061 0 -0.004629 0.071238 0 3.970028 0
54
+ C C20 1 0.58651239 0.57323381 0.06520006 1 0.538179 0 0.099121 0.226405 0 4.029396 0
55
+ C C21 1 0.24110232 0.26956205 0.13850841 1 -0.057516 0 -0.096805 -0.133398 0 3.980102 0
56
+ C C22 1 0.19000768 0.16486765 0.07667708 1 0.007789 0 -0.094922 -0.082497 0 4.048306 0
57
+ C C23 1 0.57523906 0.49241450 0.86586586 1 0.042156 0 -0.030702 -0.23874 0 3.965499 0
58
+ C C24 1 0.65957712 0.57618014 0.92985263 1 0.5871 0 0.099316 0.225779 0 4.036483 0
59
+ C C25 1 0.43691791 0.38581479 0.93576221 1 0.042075 0 -0.006054 0.072412 0 3.973957 0
60
+ C C26 1 0.38468429 0.27494176 0.87563459 1 0.01864 0 -0.101566 -0.147854 0 4.00079 0
61
+ C C27 1 0.26330390 0.16692553 0.94410909 1 -0.146652 0 -0.09511 -0.083625 0 4.054844 0
62
+ O O28 1 0.46493082 0.54902206 0.32671976 1 -1.263338 0 -0.238493 -0.62008 0 2.386441 0
63
+ O O29 1 0.02188705 0.73990924 0.47557199 1 -1.263425 0 -0.241929 -0.618201 0 2.399519 0
64
+ O O30 1 0.81190876 0.56226616 0.66911772 1 -1.264554 0 -0.242441 -0.616928 0 2.352644 0
65
+ O O31 1 0.63839645 0.30983008 0.47626622 1 -1.239207 0 -0.22706 -0.547941 0 2.341093 0
66
+ O O32 1 0.50356568 0.50016947 0.66769002 1 -1.264126 0 -0.222156 -0.581286 0 2.396971 0
67
+ O O33 1 0.94785984 0.30874691 0.52559230 1 -1.260866 0 -0.244384 -0.622405 0 2.404762 0
68
+ O O34 1 0.15738256 0.48198167 0.33027509 1 -1.26649 0 -0.226167 -0.577482 0 2.358249 0
69
+ O O35 1 0.33591668 0.74075014 0.51878330 1 -1.242185 0 -0.224478 -0.543578 0 2.336125 0
70
+ O O36 1 0.74809012 0.59516634 0.43384963 1 -1.417187 0 -0.446531 -0.973738 0 2.158619 0
71
+ O O37 1 0.22857764 0.45354974 0.56033364 1 -1.441234 0 -0.447871 -0.985279 0 2.186504 0
72
+ O O38 1 0.74351027 0.00239558 0.46105046 1 -1.123062 0 -0.338843 -0.37902 0 2.343756 0
73
+ O O39 1 0.22741604 0.04756635 0.53669543 1 -1.130641 0 -0.339571 -0.378916 0 2.34481 0
74
+ O O40 1 0.80211726 0.66821546 0.87372045 1 -1.124615 0 -0.336722 -0.398436 0 2.278847 0
75
+ O O41 1 0.66852646 0.66547463 0.11597858 1 -1.149822 0 -0.339774 -0.402139 0 2.284023 0
qmof_database/relaxed_structures/qmof-7a91c8f.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH7C11(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.47077135
5
+ _cell_length_b 10.17991145
6
+ _cell_length_c 12.53994264
7
+ _cell_angle_alpha 89.99997228
8
+ _cell_angle_beta 97.36069190
9
+ _cell_angle_gamma 90.00002528
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH7C11(N2O)2
12
+ _chemical_formula_sum 'Cd4 H28 C44 N16 O8'
13
+ _cell_volume 1072.42958526
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 0.76716420 0.67719636 0.82377883 1 0 1.108727 0 1.693272 0 0 0.900014 0 2.153466 0 0 0.956858 0 2.104961 0 0 0.79104 0.858382 0 2.187581 0
49
+ Cd Cd1 1 0.73283583 0.17719710 0.17622134 1 0 1.108742 0 1.69329 0 0 0.900031 0 2.153486 0 0 0.956873 0 2.104982 0 0 0.791036 0.858398 0 2.187604 0
50
+ Cd Cd2 1 0.23283560 0.32280241 0.17622157 1 0 1.108737 0 1.693292 0 0 0.900021 0 2.153479 0 0 0.956866 0 2.104975 0 0 0.791038 0.858389 0 2.187595 0
51
+ Cd Cd3 1 0.26716397 0.82280264 0.82377985 1 0 1.108702 0 1.693278 0 0 0.899991 0 2.153466 0 0 0.956837 0 2.104959 0 0 0.791022 0.858358 0 2.187581 0
52
+ H H4 1 0.61843565 0.49653094 0.06656008 1 0 0.096086 0 0.929601 0 0 0.106314 0 0.993302 0 0 0.108425 0 0.990649 0 0 0.132536 0.10481 0 0.995192 0
53
+ H H5 1 0.88156809 0.99653213 0.93343948 1 0 0.096118 0 0.929516 0 0 0.106304 0 0.993272 0 0 0.108412 0 0.99062 0 0 0.132544 0.104805 0 0.995163 0
54
+ H H6 1 0.38156653 0.50346783 0.93344051 1 0 0.096122 0 0.929578 0 0 0.106355 0 0.993272 0 0 0.108469 0 0.990618 0 0 0.132552 0.10485 0 0.995162 0
55
+ H H7 1 0.11843408 0.00346762 0.06656112 1 0 0.096106 0 0.929567 0 0 0.106338 0 0.993264 0 0 0.108452 0 0.990611 0 0 0.132543 0.104834 0 0.995155 0
56
+ H H8 1 0.11153357 0.23823563 0.87561726 1 0 0.120443 0 0.966086 0 0 0.126309 0 1.031492 0 0 0.129435 0 1.031183 0 0 0.110745 0.124098 0 1.031743 0
57
+ H H9 1 0.38846833 0.73823632 0.12438120 1 0 0.120464 0 0.966091 0 0 0.126328 0 1.031496 0 0 0.129456 0 1.031183 0 0 0.110769 0.124117 0 1.031747 0
58
+ H H10 1 0.88846980 0.76176314 0.12438264 1 0 0.120477 0 0.966112 0 0 0.126337 0 1.031518 0 0 0.129469 0 1.031191 0 0 0.110775 0.124126 0 1.031769 0
59
+ H H11 1 0.61153147 0.26176343 0.87561840 1 0 0.120446 0 0.966106 0 0 0.126309 0 1.031513 0 0 0.129441 0 1.031187 0 0 0.110761 0.124097 0 1.031765 0
60
+ H H12 1 0.98015944 0.60082939 0.62078641 1 0 0.082395 0 0.943052 0 0 0.091958 0 1.005097 0 0 0.094286 0 1.003177 0 0 0.116647 0.090268 0 1.00651 0
61
+ H H13 1 0.51984054 0.10082797 0.37921220 1 0 0.082394 0 0.943073 0 0 0.091963 0 1.005103 0 0 0.09429 0 1.003184 0 0 0.116638 0.090273 0 1.006515 0
62
+ H H14 1 0.01984154 0.39917232 0.37921329 1 0 0.0824 0 0.943067 0 0 0.091951 0 1.005112 0 0 0.094279 0 1.003192 0 0 0.116636 0.090261 0 1.006525 0
63
+ H H15 1 0.48016044 0.89917079 0.62078750 1 0 0.082366 0 0.943111 0 0 0.091906 0 1.005169 0 0 0.094231 0 1.003252 0 0 0.116624 0.090217 0 1.00658 0
64
+ H H16 1 0.12924316 0.03989801 0.68637461 1 0 0.088546 0 0.977168 0 0 0.094321 0 1.049351 0 0 0.097624 0 1.047265 0 0 0.097661 0.092023 0 1.050727 0
65
+ H H17 1 0.37075627 0.53989563 0.31362691 1 0 0.088536 0 0.977247 0 0 0.094293 0 1.049445 0 0 0.097609 0 1.047319 0 0 0.097643 0.092 0 1.050801 0
66
+ H H18 1 0.87075664 0.96010370 0.31362738 1 0 0.088541 0 0.97722 0 0 0.094296 0 1.049421 0 0 0.097613 0 1.047294 0 0 0.097654 0.092004 0 1.050778 0
67
+ H H19 1 0.62924472 0.46010411 0.68637359 1 0 0.088552 0 0.977182 0 0 0.094319 0 1.04937 0 0 0.097632 0 1.047251 0 0 0.097659 0.092025 0 1.050725 0
68
+ H H20 1 0.25806350 0.25501286 0.71350190 1 0 0.089206 0 0.9529 0 0 0.103523 0 1.007468 0 0 0.10522 0 1.007411 0 0 0.106286 0.102264 0 1.007598 0
69
+ H H21 1 0.24193720 0.75501242 0.28649565 1 0 0.089207 0 0.952855 0 0 0.103523 0 1.007427 0 0 0.105219 0 1.007372 0 0 0.106282 0.102265 0 1.007556 0
70
+ H H22 1 0.74193747 0.74498787 0.28649700 1 0 0.089205 0 0.952895 0 0 0.10352 0 1.00746 0 0 0.105217 0 1.007404 0 0 0.106282 0.102262 0 1.007589 0
71
+ H H23 1 0.75806260 0.24498732 0.71350474 1 0 0.089162 0 0.95292 0 0 0.103501 0 1.00747 0 0 0.105197 0 1.007415 0 0 0.106275 0.102243 0 1.007598 0
72
+ H H24 1 0.20646654 0.17362025 0.53283734 1 0 0.098822 0 0.954369 0 0 0.107608 0 1.017442 0 0 0.111283 0 1.015212 0 0 0.102349 0.104938 0 1.0192 0
73
+ H H25 1 0.29353413 0.67362071 0.46716184 1 0 0.098812 0 0.95434 0 0 0.107594 0 1.017418 0 0 0.111267 0 1.015192 0 0 0.102345 0.104926 0 1.019175 0
74
+ H H26 1 0.79353563 0.82637949 0.46716166 1 0 0.098853 0 0.954302 0 0 0.107597 0 1.017426 0 0 0.11127 0 1.015199 0 0 0.102342 0.104928 0 1.019181 0
75
+ H H27 1 0.70646685 0.32638100 0.53283786 1 0 0.098841 0 0.954351 0 0 0.107635 0 1.017414 0 0 0.111309 0 1.015189 0 0 0.102356 0.104962 0 1.019182 0
76
+ H H28 1 0.18342673 0.43617654 0.58032017 1 0 0.102622 0 0.9611 0 0 0.114781 0 1.017767 0 0 0.117146 0 1.01846 0 0 0.106349 0.113012 0 1.017623 0
77
+ H H29 1 0.31657526 0.93617409 0.41967901 1 0 0.102644 0 0.961094 0 0 0.114801 0 1.017769 0 0 0.117165 0 1.018463 0 0 0.106378 0.11303 0 1.017625 0
78
+ H H30 1 0.81657426 0.56382615 0.41967953 1 0 0.102636 0 0.961073 0 0 0.114801 0 1.017736 0 0 0.117166 0 1.018429 0 0 0.106362 0.113031 0 1.017592 0
79
+ H H31 1 0.68342573 0.06382467 0.58032148 1 0 0.102651 0 0.961076 0 0 0.114809 0 1.017752 0 0 0.117174 0 1.018445 0 0 0.10637 0.113039 0 1.017607 0
80
+ C C32 1 0.71016625 0.44972113 0.02704323 1 0 0.219985 0 3.716592 0 0 0.16091 0 3.996226 0 0 0.174549 0 4.010704 0 0 0.138561 0.15176 0 3.986219 0
81
+ C C33 1 0.78983748 0.94972226 0.97295794 1 0 0.219908 0 3.716542 0 0 0.160853 0 3.996193 0 0 0.174496 0 4.010666 0 0 0.138487 0.151696 0 3.986193 0
82
+ C C34 1 0.28983473 0.55027862 0.97295647 1 0 0.219979 0 3.716526 0 0 0.160899 0 3.99616 0 0 0.174535 0 4.01064 0 0 0.138561 0.15175 0 3.986152 0
83
+ C C35 1 0.21016351 0.05027748 0.02704335 1 0 0.219904 0 3.716542 0 0 0.160818 0 3.996181 0 0 0.174455 0 4.010658 0 0 0.138487 0.151668 0 3.986174 0
84
+ C C36 1 0.88089622 0.40437767 0.92262224 1 0 0.227679 0 3.857909 0 0 0.206577 0 4.124811 0 0 0.215024 0 4.143098 0 0 0.190866 0.201086 0 4.11199 0
85
+ C C37 1 0.61910748 0.90437731 0.07737656 1 0 0.227653 0 3.858044 0 0 0.206598 0 4.124878 0 0 0.215047 0 4.143163 0 0 0.190903 0.201106 0 4.112057 0
86
+ C C38 1 0.11910358 0.59562109 0.07737816 1 0 0.227667 0 3.857917 0 0 0.206568 0 4.124816 0 0 0.215016 0 4.143102 0 0 0.190853 0.201076 0 4.111995 0
87
+ C C39 1 0.38089231 0.09562342 0.92262224 1 0 0.227546 0 3.858023 0 0 0.206485 0 4.12488 0 0 0.214933 0 4.143163 0 0 0.190848 0.200993 0 4.112058 0
88
+ C C40 1 0.08686788 0.31608897 0.81651888 1 0 -0.134212 0 3.681617 0 0 -0.154039 0 3.9301 0 0 -0.160326 0 3.949375 0 0 -0.079666 -0.149947 0 3.917163 0
89
+ C C41 1 0.41313643 0.81608767 0.18347976 1 0 -0.134203 0 3.681595 0 0 -0.154025 0 3.930045 0 0 -0.160313 0 3.949331 0 0 -0.079666 -0.149933 0 3.917109 0
90
+ C C42 1 0.91313548 0.68391176 0.18348022 1 0 -0.134238 0 3.681595 0 0 -0.154051 0 3.93005 0 0 -0.16034 0 3.949338 0 0 -0.079672 -0.149959 0 3.917116 0
91
+ C C43 1 0.58686336 0.18391109 0.81651905 1 0 -0.134177 0 3.681604 0 0 -0.153985 0 3.930059 0 0 -0.160273 0 3.949348 0 0 -0.07964 -0.149892 0 3.917121 0
92
+ C C44 1 0.90954652 0.84416645 0.67618505 1 0 0.638711 0 3.913287 0 0 0.587245 0 4.202366 0 0 0.622279 0 4.195653 0 0 0.199122 0.563482 0 4.205862 0
93
+ C C45 1 0.59045120 0.34416705 0.32381407 1 0 0.63894 0 3.912852 0 0 0.587477 0 4.201993 0 0 0.62251 0 4.195278 0 0 0.199217 0.563714 0 4.205493 0
94
+ C C46 1 0.09045208 0.15583330 0.32381525 1 0 0.638684 0 3.913158 0 0 0.587243 0 4.202269 0 0 0.622279 0 4.195556 0 0 0.199106 0.563481 0 4.205768 0
95
+ C C47 1 0.40954621 0.65583466 0.67618453 1 0 0.63859 0 3.913284 0 0 0.587179 0 4.202381 0 0 0.622213 0 4.195671 0 0 0.199094 0.563416 0 4.20588 0
96
+ C C48 1 0.01244279 0.51845716 0.67455340 1 0 0.147137 0 3.708375 0 0 0.115683 0 3.961912 0 0 0.123251 0 3.979905 0 0 0.049287 0.110686 0 3.949544 0
97
+ C C49 1 0.48755901 0.01845497 0.32544674 1 0 0.147144 0 3.708412 0 0 0.115692 0 3.961948 0 0 0.123261 0 3.97994 0 0 0.049276 0.110693 0 3.949583 0
98
+ C C50 1 0.98755939 0.48154455 0.32544800 1 0 0.147097 0 3.708395 0 0 0.115663 0 3.961918 0 0 0.123232 0 3.979911 0 0 0.04928 0.110666 0 3.949552 0
99
+ C C51 1 0.51244078 0.98154380 0.67455286 1 0 0.147171 0 3.70842 0 0 0.11573 0 3.961956 0 0 0.1233 0 3.979945 0 0 0.049283 0.110731 0 3.949588 0
100
+ C C52 1 0.07362800 0.02257862 0.60442371 1 0 -0.074546 0 3.744246 0 0 -0.097342 0 3.99392 0 0 -0.098553 0 4.014613 0 0 -0.087891 -0.096339 0 3.97985 0
101
+ C C53 1 0.42636785 0.52257720 0.39557592 1 0 -0.074559 0 3.744209 0 0 -0.09729 0 3.9939 0 0 -0.098497 0 4.014602 0 0 -0.087862 -0.096283 0 3.979833 0
102
+ C C54 1 0.92636942 0.97742408 0.39557728 1 0 -0.074566 0 3.744295 0 0 -0.097298 0 3.993994 0 0 -0.098504 0 4.014694 0 0 -0.087893 -0.096293 0 3.979929 0
103
+ C C55 1 0.57363075 0.47742451 0.60442358 1 0 -0.074597 0 3.744252 0 0 -0.097308 0 3.993966 0 0 -0.098516 0 4.014667 0 0 -0.087862 -0.096299 0 3.979896 0
104
+ C C56 1 0.16565946 0.32552426 0.72628641 1 0 -0.002241 0 3.734806 0 0 -0.018067 0 3.980418 0 0 -0.014614 0 3.999276 0 0 -0.067338 -0.020165 0 3.967631 0
105
+ C C57 1 0.33434367 0.82552288 0.27371292 1 0 -0.002252 0 3.734774 0 0 -0.018079 0 3.980403 0 0 -0.014629 0 3.999265 0 0 -0.067357 -0.020178 0 3.967618 0
106
+ C C58 1 0.83434391 0.67447647 0.27371429 1 0 -0.002251 0 3.734831 0 0 -0.018072 0 3.980441 0 0 -0.014622 0 3.999306 0 0 -0.067324 -0.02017 0 3.967657 0
107
+ C C59 1 0.66565612 0.17447490 0.72628668 1 0 -0.002233 0 3.734886 0 0 -0.018074 0 3.980487 0 0 -0.014623 0 3.999351 0 0 -0.067346 -0.020171 0 3.967698 0
108
+ C C60 1 0.95793400 0.92416128 0.58541327 1 0 -0.050643 0 3.749377 0 0 -0.025908 0 3.976885 0 0 -0.031645 0 3.997478 0 0 -0.014374 -0.02222 0 3.963121 0
109
+ C C61 1 0.54206377 0.42416084 0.41458821 1 0 -0.050553 0 3.749269 0 0 -0.025957 0 3.976991 0 0 -0.031701 0 3.997593 0 0 -0.014366 -0.022271 0 3.963229 0
110
+ C C62 1 0.04206342 0.07584043 0.41458853 1 0 -0.050518 0 3.74928 0 0 -0.025945 0 3.976999 0 0 -0.031689 0 3.997601 0 0 -0.014356 -0.022258 0 3.963234 0
111
+ C C63 1 0.45793483 0.57583989 0.58541209 1 0 -0.050364 0 3.749134 0 0 -0.025854 0 3.976923 0 0 -0.031587 0 3.997507 0 0 -0.01434 -0.022168 0 3.963161 0
112
+ C C64 1 0.97232466 0.41100645 0.83201240 1 0 0.171742 0 3.793738 0 0 0.171154 0 4.030644 0 0 0.178785 0 4.049432 0 0 0.121551 0.16592 0 4.017842 0
113
+ C C65 1 0.52767784 0.91100601 0.16798549 1 0 0.171652 0 3.793918 0 0 0.171082 0 4.030782 0 0 0.178707 0 4.049575 0 0 0.121533 0.16585 0 4.017979 0
114
+ C C66 1 0.02767632 0.58899231 0.16798730 1 0 0.171712 0 3.793715 0 0 0.171122 0 4.030612 0 0 0.17875 0 4.049403 0 0 0.121526 0.165888 0 4.017813 0
115
+ C C67 1 0.47232076 0.08899276 0.83201321 1 0 0.171752 0 3.793685 0 0 0.171141 0 4.030608 0 0 0.17877 0 4.049398 0 0 0.121518 0.165908 0 4.017805 0
116
+ C C68 1 0.11567705 0.09756162 0.51976285 1 0 -0.079433 0 3.736314 0 0 -0.102338 0 3.985969 0 0 -0.103294 0 4.005607 0 0 -0.086578 -0.101622 0 3.972831 0
117
+ C C69 1 0.38432241 0.59756112 0.48023785 1 0 -0.079509 0 3.736256 0 0 -0.102398 0 3.985929 0 0 -0.103357 0 4.005572 0 0 -0.086642 -0.101684 0 3.972795 0
118
+ C C70 1 0.88432275 0.90244009 0.48023755 1 0 -0.079474 0 3.736327 0 0 -0.102395 0 3.985944 0 0 -0.103353 0 4.005584 0 0 -0.086626 -0.101679 0 3.97281 0
119
+ C C71 1 0.61567619 0.40243961 0.51976165 1 0 -0.079539 0 3.736474 0 0 -0.102467 0 3.986137 0 0 -0.103426 0 4.005779 0 0 -0.086668 -0.101754 0 3.973 0
120
+ C C72 1 0.12568817 0.42663517 0.65258574 1 0 -0.126143 0 3.730457 0 0 -0.138043 0 3.977652 0 0 -0.14513 0 3.99932 0 0 -0.087023 -0.133568 0 3.963346 0
121
+ C C73 1 0.37431262 0.92663180 0.34741255 1 0 -0.12614 0 3.730496 0 0 -0.138038 0 3.977699 0 0 -0.145126 0 3.999371 0 0 -0.087044 -0.13357 0 3.963411 0
122
+ C C74 1 0.87431282 0.57336752 0.34741396 1 0 -0.12609 0 3.730451 0 0 -0.138005 0 3.977639 0 0 -0.145091 0 3.999307 0 0 -0.087033 -0.133533 0 3.96334 0
123
+ C C75 1 0.62568717 0.07336696 0.65258625 1 0 -0.126153 0 3.73049 0 0 -0.138056 0 3.977697 0 0 -0.145141 0 3.999362 0 0 -0.087049 -0.133587 0 3.963404 0
124
+ N N76 1 0.78066168 0.33602859 0.06063572 1 0 -0.30687 0 3.235803 0 0 -0.229821 0 3.534226 0 0 -0.250937 0 3.553625 0 0 -0.261758 -0.214874 0 3.520717 0
125
+ N N77 1 0.71934080 0.83602972 0.93936380 1 0 -0.306822 0 3.235795 0 0 -0.229767 0 3.534222 0 0 -0.250882 0 3.553623 0 0 -0.261729 -0.21482 0 3.520712 0
126
+ N N78 1 0.21933930 0.66397017 0.93936478 1 0 -0.306876 0 3.235837 0 0 -0.229825 0 3.534254 0 0 -0.25094 0 3.553656 0 0 -0.261787 -0.214877 0 3.520742 0
127
+ N N79 1 0.28066019 0.16397003 0.06063670 1 0 -0.306828 0 3.235765 0 0 -0.229777 0 3.534201 0 0 -0.250894 0 3.553602 0 0 -0.261727 -0.21483 0 3.520691 0
128
+ N N80 1 0.89121205 0.30618917 0.99412482 1 0 -0.285233 0 2.9249 0 0 -0.2689 0 3.20559 0 0 -0.276408 0 3.222525 0 0 -0.238237 -0.263762 0 3.194473 0
129
+ N N81 1 0.60879041 0.80618885 0.00587391 1 0 -0.285195 0 2.925017 0 0 -0.268885 0 3.205705 0 0 -0.276395 0 3.22264 0 0 -0.238227 -0.263746 0 3.194585 0
130
+ N N82 1 0.10878894 0.69380959 0.00587568 1 0 -0.285217 0 2.92491 0 0 -0.268883 0 3.2056 0 0 -0.276392 0 3.222536 0 0 -0.238198 -0.263745 0 3.194482 0
131
+ N N83 1 0.39121057 0.19380991 0.99412579 1 0 -0.285176 0 2.925011 0 0 -0.26886 0 3.205698 0 0 -0.276368 0 3.222633 0 0 -0.23822 -0.263721 0 3.19458 0
132
+ N N84 1 0.93828294 0.51188456 0.76275350 1 0 -0.3741 0 3.226783 0 0 -0.301833 0 3.486081 0 0 -0.321547 0 3.504109 0 0 -0.324269 -0.28803 0 3.473346 0
133
+ N N85 1 0.56171939 0.01188226 0.23724613 1 0 -0.374091 0 3.226921 0 0 -0.30186 0 3.486275 0 0 -0.321574 0 3.504306 0 0 -0.324257 -0.288056 0 3.473537 0
134
+ N N86 1 0.06171805 0.48811617 0.23724700 1 0 -0.374108 0 3.226817 0 0 -0.301841 0 3.486097 0 0 -0.321554 0 3.504126 0 0 -0.324271 -0.288038 0 3.473363 0
135
+ N N87 1 0.43827921 0.98811650 0.76275257 1 0 -0.374092 0 3.226748 0 0 -0.301827 0 3.486081 0 0 -0.321542 0 3.504113 0 0 -0.324212 -0.288021 0 3.473341 0
136
+ N N88 1 0.76961515 0.49634897 0.93988491 1 0 -0.47221 0 3.161709 0 0 -0.398456 0 3.441543 0 0 -0.421587 0 3.456336 0 0 -0.358987 -0.381832 0 3.430962 0
137
+ N N89 1 0.73038740 0.99634965 0.06011455 1 0 -0.472179 0 3.161729 0 0 -0.398436 0 3.441539 0 0 -0.421567 0 3.456329 0 0 -0.358975 -0.381813 0 3.430962 0
138
+ N N90 1 0.23038464 0.50365077 0.06011469 1 0 -0.472227 0 3.16167 0 0 -0.398477 0 3.441508 0 0 -0.42161 0 3.456302 0 0 -0.358983 -0.381852 0 3.430926 0
139
+ N N91 1 0.26961239 0.00365010 0.93988585 1 0 -0.472134 0 3.161681 0 0 -0.398384 0 3.441499 0 0 -0.421515 0 3.456289 0 0 -0.35895 -0.381759 0 3.430917 0
140
+ O O92 1 0.99213642 0.84841303 0.76885604 1 0 -0.658176 0 2.017615 0 0 -0.585777 0 2.280428 0 0 -0.614597 0 2.267125 0 0 -0.3329 -0.565352 0 2.288966 0
141
+ O O93 1 0.50786131 0.34841465 0.23114466 1 0 -0.658297 0 2.017558 0 0 -0.585865 0 2.280361 0 0 -0.614685 0 2.267059 0 0 -0.332947 -0.565442 0 2.288901 0
142
+ O O94 1 0.00786219 0.15158573 0.23114425 1 0 -0.658196 0 2.017635 0 0 -0.585775 0 2.280429 0 0 -0.614597 0 2.26713 0 0 -0.33291 -0.56535 0 2.288968 0
143
+ O O95 1 0.49213610 0.65158706 0.76885553 1 0 -0.658155 0 2.017641 0 0 -0.585749 0 2.280439 0 0 -0.614572 0 2.267139 0 0 -0.332888 -0.565325 0 2.288976 0
144
+ O O96 1 0.78353741 0.77496150 0.65713858 1 0 -0.628315 0 1.981889 0 0 -0.565834 0 2.230661 0 0 -0.59549 0 2.222916 0 0 -0.323949 -0.544979 0 2.235171 0
145
+ O O97 1 0.71646147 0.27496313 0.34286066 1 0 -0.628454 0 1.981707 0 0 -0.565959 0 2.230481 0 0 -0.595614 0 2.222733 0 0 -0.323987 -0.545103 0 2.234991 0
146
+ O O98 1 0.21646238 0.22503726 0.34286102 1 0 -0.628341 0 1.981842 0 0 -0.565853 0 2.230606 0 0 -0.59551 0 2.22286 0 0 -0.323939 -0.544998 0 2.235116 0
147
+ O O99 1 0.28353713 0.72503858 0.65713804 1 0 -0.628286 0 1.981921 0 0 -0.565795 0 2.230668 0 0 -0.595451 0 2.222924 0 0 -0.323931 -0.544942 0 2.235178 0
qmof_database/relaxed_structures/qmof-7aa85c3.cif ADDED
@@ -0,0 +1,167 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C11N3O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.25576316
5
+ _cell_length_b 11.64385333
6
+ _cell_length_c 11.68510242
7
+ _cell_angle_alpha 65.06985323
8
+ _cell_angle_beta 77.25648476
9
+ _cell_angle_gamma 75.12647307
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C11N3O5
12
+ _chemical_formula_sum 'Zn4 H40 C44 N12 O20'
13
+ _cell_volume 1212.88170409
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 0.56397607 0.51168100 0.28632437 1 0 1.097995 0 1.801164 0 0 0.916244 0 2.283021 0 0 0.963323 0 2.221786 0 0 0.704674 0.882968 0 2.325684 0
49
+ Zn Zn1 1 0.43602541 0.48831668 0.71367543 1 0 1.097997 0 1.801203 0 0 0.916248 0 2.283029 0 0 0.963331 0 2.221788 0 0 0.704685 0.882967 0 2.325689 0
50
+ Zn Zn2 1 0.94878619 0.19515990 0.98903023 1 0 1.101668 0 1.759757 0 0 0.916568 0 2.23347 0 0 0.965322 0 2.172732 0 0 0.697758 0.882209 0 2.275614 0
51
+ Zn Zn3 1 0.05121574 0.80484066 0.01096827 1 0 1.101615 0 1.759808 0 0 0.916513 0 2.233533 0 0 0.965266 0 2.172794 0 0 0.697732 0.882147 0 2.275674 0
52
+ H H4 1 0.76907014 0.67175234 0.04065799 1 0 0.118 0 0.958044 0 0 0.11742 0 1.036821 0 0 0.121967 0 1.030728 0 0 0.142505 0.113869 0 1.041476 0
53
+ H H5 1 0.23093042 0.32825016 0.95934081 1 0 0.118022 0 0.958064 0 0 0.117457 0 1.036818 0 0 0.122003 0 1.030727 0 0 0.142533 0.113903 0 1.041472 0
54
+ H H6 1 0.45011642 0.72246670 0.83564816 1 0 0.130497 0 0.947935 0 0 0.136061 0 1.011201 0 0 0.139323 0 1.007627 0 0 0.144894 0.133626 0 1.013849 0
55
+ H H7 1 0.54988587 0.27753194 0.16435279 1 0 0.130478 0 0.947919 0 0 0.136055 0 1.011173 0 0 0.139317 0 1.0076 0 0 0.144895 0.133622 0 1.013823 0
56
+ H H8 1 0.78875887 0.82941408 0.80708466 1 0 0.10035 0 0.944327 0 0 0.111247 0 1.010618 0 0 0.112518 0 1.010278 0 0 0.118003 0.110244 0 1.01095 0
57
+ H H9 1 0.21124188 0.17058746 0.19291537 1 0 0.100332 0 0.944237 0 0 0.11122 0 1.010547 0 0 0.112493 0 1.010205 0 0 0.117982 0.110216 0 1.01088 0
58
+ H H10 1 0.64610864 0.88022300 0.72269481 1 0 0.100223 0 0.919488 0 0 0.116369 0 0.978042 0 0 0.115891 0 0.9805 0 0 0.122083 0.116635 0 0.976362 0
59
+ H H11 1 0.35389310 0.11977853 0.27730503 1 0 0.100203 0 0.919496 0 0 0.116321 0 0.978089 0 0 0.115846 0 0.98055 0 0 0.122064 0.116588 0 0.976408 0
60
+ H H12 1 0.70166913 0.68537989 0.67457268 1 0 0.101605 0 0.931574 0 0 0.11411 0 0.99346 0 0 0.11507 0 0.993478 0 0 0.121912 0.113293 0 0.993571 0
61
+ H H13 1 0.29833061 0.31462165 0.32542668 1 0 0.101606 0 0.931597 0 0 0.114126 0 0.993456 0 0 0.115086 0 0.993474 0 0 0.121917 0.113307 0 0.993566 0
62
+ H H14 1 0.84538231 0.76257201 0.62240077 1 0 0.099303 0 0.914138 0 0 0.114613 0 0.973439 0 0 0.114131 0 0.97572 0 0 0.122917 0.11489 0 0.971838 0
63
+ H H15 1 0.15461843 0.23742953 0.37759840 1 0 0.099278 0 0.914132 0 0 0.114575 0 0.973451 0 0 0.114097 0 0.975727 0 0 0.122895 0.114852 0 0.97185 0
64
+ H H16 1 0.72368513 0.45345316 0.83944874 1 0 0.122352 0 0.949541 0 0 0.124012 0 1.023783 0 0 0.128094 0 1.018443 0 0 0.145894 0.120773 0 1.027935 0
65
+ H H17 1 0.27631717 0.54654548 0.16055135 1 0 0.122316 0 0.949541 0 0 0.123991 0 1.023766 0 0 0.128067 0 1.018435 0 0 0.145874 0.120753 0 1.027916 0
66
+ H H18 1 0.05111381 0.64264413 0.78123389 1 0 0.120336 0 0.945774 0 0 0.129594 0 1.006466 0 0 0.131802 0 1.004371 0 0 0.143844 0.127897 0 1.008049 0
67
+ H H19 1 0.94888630 0.35735548 0.21876621 1 0 0.120325 0 0.94577 0 0 0.129585 0 1.006459 0 0 0.131793 0 1.004366 0 0 0.14384 0.12789 0 1.008043 0
68
+ H H20 1 0.36357038 0.12283995 0.63070097 1 0 0.107332 0 0.953812 0 0 0.117266 0 1.013677 0 0 0.120674 0 1.011818 0 0 0.105273 0.11478 0 1.015148 0
69
+ H H21 1 0.63642309 0.87715777 0.36930464 1 0 0.107278 0 0.953855 0 0 0.117212 0 1.013722 0 0 0.120615 0 1.011878 0 0 0.105257 0.114731 0 1.015195 0
70
+ H H22 1 0.66525074 0.10409691 0.31569376 1 0 0.110516 0 0.974128 0 0 0.118948 0 1.038063 0 0 0.122206 0 1.03651 0 0 0.102729 0.11649 0 1.039588 0
71
+ H H23 1 0.33474573 0.89590079 0.68431127 1 0 0.110633 0 0.974259 0 0 0.119063 0 1.038145 0 0 0.122312 0 1.036598 0 0 0.102783 0.116601 0 1.039666 0
72
+ H H24 1 0.87489831 0.33895651 0.51076396 1 0 0.100582 0 0.963332 0 0 0.10991 0 1.026411 0 0 0.112851 0 1.02499 0 0 0.103237 0.107773 0 1.027714 0
73
+ H H25 1 0.12510143 0.66104503 0.48923369 1 0 0.100553 0 0.963379 0 0 0.109928 0 1.026405 0 0 0.112872 0 1.024978 0 0 0.103242 0.107791 0 1.027707 0
74
+ H H26 1 0.93625724 0.73080771 0.35926711 1 0 0.102544 0 0.9646 0 0 0.113375 0 1.024898 0 0 0.116874 0 1.022532 0 0 0.103277 0.110843 0 1.026794 0
75
+ H H27 1 0.06374350 0.26919383 0.64073207 1 0 0.102523 0 0.964632 0 0 0.113338 0 1.024947 0 0 0.116836 0 1.022584 0 0 0.103272 0.110802 0 1.026842 0
76
+ H H28 1 0.81707555 0.19355577 0.43722935 1 0 0.108477 0 0.954629 0 0 0.116127 0 1.019691 0 0 0.119715 0 1.017483 0 0 0.105126 0.113405 0 1.021756 0
77
+ H H29 1 0.18292493 0.80644191 0.56276893 1 0 0.108484 0 0.954578 0 0 0.116114 0 1.019668 0 0 0.119701 0 1.01746 0 0 0.105135 0.113392 0 1.02173 0
78
+ H H30 1 0.13704877 0.91856923 0.33559709 1 0 0.114817 0 0.939683 0 0 0.123782 0 0.999238 0 0 0.127556 0 0.997141 0 0 0.106867 0.121032 0 1.00085 0
79
+ H H31 1 0.86295252 0.08142941 0.66440148 1 0 0.11481 0 0.93975 0 0 0.123774 0 0.999302 0 0 0.127545 0 0.997204 0 0 0.106864 0.121024 0 1.000912 0
80
+ H H32 1 0.62831283 0.98140664 0.16504394 1 0 0.093083 0 0.971959 0 0 0.104321 0 1.033305 0 0 0.107008 0 1.031974 0 0 0.104149 0.102314 0 1.034537 0
81
+ H H33 1 0.37168573 0.01859586 0.83495439 1 0 0.093024 0 0.971793 0 0 0.104271 0 1.03315 0 0 0.106958 0 1.031822 0 0 0.104118 0.102261 0 1.034379 0
82
+ H H34 1 0.56398605 0.13357778 0.77147702 1 0 0.108132 0 0.956315 0 0 0.114278 0 1.023864 0 0 0.118532 0 1.020491 0 0 0.106343 0.111188 0 1.02639 0
83
+ H H35 1 0.43601351 0.86642472 0.22852112 1 0 0.108146 0 0.956343 0 0 0.114292 0 1.02388 0 0 0.118544 0 1.02051 0 0 0.106346 0.111204 0 1.026404 0
84
+ H H36 1 0.15953397 0.20840573 0.80803443 1 0 0.429861 0 0.879835 0 0 0.39566 0 0.949002 0 0 0.407062 0 0.932721 0 0 0.287881 0.38761 0 0.960516 0
85
+ H H37 1 0.84046878 0.79159580 0.19196437 1 0 0.429801 0 0.879909 0 0 0.395599 0 0.949072 0 0 0.407001 0 0.932791 0 0 0.287876 0.38755 0 0.960583 0
86
+ H H38 1 0.14622743 0.05737250 0.89896031 1 0 0.424974 0 0.882123 0 0 0.392952 0 0.946629 0 0 0.403664 0 0.931297 0 0 0.2907 0.385352 0 0.95755 0
87
+ H H39 1 0.85377431 0.94262903 0.10103782 1 0 0.424987 0 0.882105 0 0 0.392954 0 0.946629 0 0 0.403666 0 0.931296 0 0 0.290714 0.385356 0 0.957547 0
88
+ H H40 1 0.33843000 0.67245836 0.28474628 1 0 0.430655 0 0.875125 0 0 0.399177 0 0.939742 0 0 0.410167 0 0.924026 0 0 0.292787 0.391451 0 0.950776 0
89
+ H H41 1 0.66157193 0.32754220 0.71525136 1 0 0.430655 0 0.875127 0 0 0.399182 0 0.939734 0 0 0.410172 0 0.924017 0 0 0.292802 0.391456 0 0.950767 0
90
+ H H42 1 0.40396329 0.63038809 0.41221227 1 0 0.44298 0 0.857512 0 0 0.41154 0 0.921977 0 0 0.422694 0 0.905697 0 0 0.297522 0.403684 0 0.933445 0
91
+ H H43 1 0.59603700 0.36961055 0.58778735 1 0 0.442949 0 0.857549 0 0 0.411512 0 0.922006 0 0 0.422665 0 0.905729 0 0 0.29752 0.403657 0 0.933478 0
92
+ C C44 1 0.67271737 0.67014085 0.01719265 1 0 0.180256 0 3.613936 0 0 0.114365 0 3.881401 0 0 0.128478 0 3.892733 0 0 0.168961 0.10537 0 3.873658 0
93
+ C C45 1 0.32728437 0.32986068 0.98280719 1 0 0.180245 0 3.614036 0 0 0.114348 0 3.881494 0 0 0.128462 0 3.892825 0 0 0.168969 0.105355 0 3.873746 0
94
+ C C46 1 0.50714698 0.69573668 0.91401177 1 0 0.1553 0 3.604012 0 0 0.095421 0 3.886227 0 0 0.106596 0 3.897311 0 0 0.16002 0.088165 0 3.878734 0
95
+ C C47 1 0.49285531 0.30426196 0.08598832 1 0 0.155249 0 3.60398 0 0 0.095359 0 3.886202 0 0 0.106533 0 3.897289 0 0 0.159964 0.088102 0 3.878714 0
96
+ C C48 1 0.71295880 0.79558556 0.78159447 1 0 -0.023593 0 3.598423 0 0 -0.088495 0 3.858163 0 0 -0.085197 0 3.869665 0 0 -0.043936 -0.090554 0 3.850332 0
97
+ C C49 1 0.28704213 0.20441502 0.21840593 1 0 -0.023608 0 3.598391 0 0 -0.088505 0 3.85816 0 0 -0.085219 0 3.869681 0 0 -0.043939 -0.090564 0 3.850328 0
98
+ C C50 1 0.77963621 0.71028296 0.70640881 1 0 -0.021666 0 3.599585 0 0 -0.08595 0 3.860242 0 0 -0.082386 0 3.871696 0 0 -0.042169 -0.088147 0 3.852373 0
99
+ C C51 1 0.22036472 0.28971761 0.29359159 1 0 -0.021641 0 3.599578 0 0 -0.085895 0 3.860189 0 0 -0.082329 0 3.871646 0 0 -0.04216 -0.08809 0 3.852316 0
100
+ C C52 1 0.82175247 0.47263979 0.84033083 1 0 0.186939 0 3.596758 0 0 0.120563 0 3.863491 0 0 0.135277 0 3.874388 0 0 0.173321 0.111144 0 3.856038 0
101
+ C C53 1 0.17824946 0.52736078 0.15966937 1 0 0.186976 0 3.596651 0 0 0.120591 0 3.863394 0 0 0.135309 0 3.874292 0 0 0.173331 0.111172 0 3.855937 0
102
+ C C54 1 0.98940136 0.56894011 0.81283971 1 0 0.158706 0 3.611722 0 0 0.097914 0 3.891657 0 0 0.109128 0 3.904093 0 0 0.160579 0.090598 0 3.883322 0
103
+ C C55 1 0.01059957 0.43106046 0.18715983 1 0 0.158783 0 3.611785 0 0 0.097992 0 3.891709 0 0 0.109205 0 3.904147 0 0 0.160632 0.090674 0 3.883378 0
104
+ C C56 1 0.53161586 0.25885676 0.44197579 1 0 0.664618 0 3.903308 0 0 0.610491 0 4.200604 0 0 0.644633 0 4.191765 0 0 0.214589 0.587261 0 4.205995 0
105
+ C C57 1 0.46838262 0.74114094 0.55802886 1 0 0.664547 0 3.903596 0 0 0.610459 0 4.200862 0 0 0.644634 0 4.191968 0 0 0.214476 0.587225 0 4.206256 0
106
+ C C58 1 0.51470243 0.12547416 0.47012648 1 0 -0.061359 0 3.77851 0 0 -0.038361 0 4.011585 0 0 -0.043774 0 4.032713 0 0 -0.019603 -0.034783 0 3.99763 0
107
+ C C59 1 0.48528705 0.87452357 0.52987819 1 0 -0.061436 0 3.778474 0 0 -0.03856 0 4.011695 0 0 -0.043997 0 4.032831 0 0 -0.01965 -0.034974 0 3.997733 0
108
+ C C60 1 0.42294256 0.06734914 0.57485953 1 0 -0.092224 0 3.748809 0 0 -0.111284 0 3.993546 0 0 -0.112381 0 4.012779 0 0 -0.090603 -0.110422 0 3.98047 0
109
+ C C61 1 0.57704591 0.93264860 0.42514619 1 0 -0.091969 0 3.748815 0 0 -0.110981 0 3.993559 0 0 -0.112074 0 4.0128 0 0 -0.090468 -0.110124 0 3.980488 0
110
+ C C62 1 0.59180583 0.05820861 0.39491242 1 0 -0.100833 0 3.750453 0 0 -0.124216 0 4.001497 0 0 -0.12545 0 4.02161 0 0 -0.094426 -0.123508 0 3.98863 0
111
+ C C63 1 0.40818364 0.94178912 0.60509225 1 0 -0.10086 0 3.750491 0 0 -0.124197 0 4.001586 0 0 -0.125413 0 4.021688 0 0 -0.094455 -0.123487 0 3.988711 0
112
+ C C64 1 0.77836951 0.57746530 0.34983691 1 0 0.655277 0 3.907948 0 0 0.601168 0 4.20336 0 0 0.635935 0 4.195771 0 0 0.210201 0.577457 0 4.207915 0
113
+ C C65 1 0.22163005 0.42253720 0.65016123 1 0 0.655194 0 3.908056 0 0 0.601137 0 4.203383 0 0 0.635898 0 4.195802 0 0 0.210186 0.577429 0 4.207927 0
114
+ C C66 1 0.89291044 0.53871661 0.42695062 1 0 -0.06479 0 3.750915 0 0 -0.041783 0 3.981762 0 0 -0.048597 0 4.004491 0 0 -0.020126 -0.036941 0 3.96638 0
115
+ C C67 1 0.10709049 0.46128396 0.57304721 1 0 -0.064777 0 3.750994 0 0 -0.041802 0 3.981861 0 0 -0.048612 0 4.004594 0 0 -0.020164 -0.036956 0 3.96647 0
116
+ C C68 1 0.93078971 0.40882386 0.50609017 1 0 -0.067179 0 3.72982 0 0 -0.091467 0 3.98148 0 0 -0.09155 0 4.000961 0 0 -0.088531 -0.091102 0 3.968348 0
117
+ C C69 1 0.06921104 0.59117767 0.49390729 1 0 -0.067167 0 3.729782 0 0 -0.091486 0 3.98146 0 0 -0.091572 0 4.000943 0 0 -0.088512 -0.091123 0 3.96833 0
118
+ C C70 1 0.96315249 0.62992386 0.42152942 1 0 -0.083421 0 3.733246 0 0 -0.105017 0 3.978654 0 0 -0.106306 0 3.999067 0 0 -0.089873 -0.10455 0 3.965038 0
119
+ C C71 1 0.03684825 0.37007767 0.57846804 1 0 -0.083396 0 3.733326 0 0 -0.104961 0 3.978699 0 0 -0.106254 0 3.999117 0 0 -0.089864 -0.104494 0 3.965075 0
120
+ C C72 1 0.94441364 0.13335696 0.23730502 1 0 0.609887 0 3.947676 0 0 0.564309 0 4.23855 0 0 0.597462 0 4.231735 0 0 0.192365 0.541857 0 4.242367 0
121
+ C C73 1 0.05558648 0.86664265 0.76269251 1 0 0.609799 0 3.947704 0 0 0.56425 0 4.238571 0 0 0.597405 0 4.231759 0 0 0.192335 0.541797 0 4.242382 0
122
+ C C74 1 0.97460886 0.06367165 0.37262535 1 0 -0.065337 0 3.763767 0 0 -0.042229 0 3.993991 0 0 -0.048897 0 4.017158 0 0 -0.020113 -0.037793 0 3.978382 0
123
+ C C75 1 0.02539162 0.93632604 0.62737293 1 0 -0.065361 0 3.763754 0 0 -0.042321 0 3.994056 0 0 -0.048999 0 4.017239 0 0 -0.020143 -0.037881 0 3.97844 0
124
+ C C76 1 0.89709078 0.10859818 0.46576610 1 0 -0.089255 0 3.741768 0 0 -0.112146 0 3.993397 0 0 -0.11365 0 4.01441 0 0 -0.087759 -0.111187 0 3.979737 0
125
+ C C77 1 0.10290852 0.89140047 0.53423201 1 0 -0.089192 0 3.741615 0 0 -0.112046 0 3.993271 0 0 -0.113545 0 4.014287 0 0 -0.087754 -0.111088 0 3.979606 0
126
+ C C78 1 0.07796035 0.95418357 0.40779812 1 0 -0.076398 0 3.714128 0 0 -0.094797 0 3.957113 0 0 -0.095538 0 3.976602 0 0 -0.084775 -0.09407 0 3.943706 0
127
+ C C79 1 0.92203995 0.04581508 0.59220064 1 0 -0.07637 0 3.714189 0 0 -0.094749 0 3.957201 0 0 -0.095482 0 3.976689 0 0 -0.084756 -0.094023 0 3.943791 0
128
+ C C80 1 0.72864269 0.13176092 0.92885771 1 0 0.66455 0 3.876491 0 0 0.605501 0 4.17804 0 0 0.640245 0 4.169839 0 0 0.218735 0.581931 0 4.182856 0
129
+ C C81 1 0.27135687 0.86824159 0.07114129 1 0 0.664573 0 3.876395 0 0 0.605534 0 4.177929 0 0 0.640278 0 4.169726 0 0 0.218733 0.581961 0 4.182746 0
130
+ C C82 1 0.61104899 0.06354893 0.96459616 1 0 -0.071273 0 3.750645 0 0 -0.049123 0 3.985213 0 0 -0.055787 0 4.007754 0 0 -0.018544 -0.044564 0 3.969898 0
131
+ C C83 1 0.38895175 0.93645261 0.03540216 1 0 -0.071275 0 3.750624 0 0 -0.049126 0 3.985182 0 0 -0.055788 0 4.00772 0 0 -0.01855 -0.044567 0 3.969865 0
132
+ C C84 1 0.57228100 0.98863295 0.09267564 1 0 -0.072063 0 3.728948 0 0 -0.097315 0 3.980717 0 0 -0.097777 0 4.001018 0 0 -0.087421 -0.096735 0 3.966947 0
133
+ C C85 1 0.42771956 0.01136955 0.90732402 1 0 -0.071958 0 3.728775 0 0 -0.097212 0 3.980535 0 0 -0.097678 0 4.000841 0 0 -0.08738 -0.096629 0 3.966757 0
134
+ C C86 1 0.53699697 0.07491844 0.87150518 1 0 -0.067391 0 3.709268 0 0 -0.089036 0 3.959139 0 0 -0.089928 0 3.978619 0 0 -0.081919 -0.088578 0 3.946096 0
135
+ C C87 1 0.46300095 0.92508215 0.12849494 1 0 -0.067401 0 3.7092 0 0 -0.089039 0 3.959061 0 0 -0.08993 0 3.978538 0 0 -0.081902 -0.088581 0 3.946023 0
136
+ N N88 1 0.57686229 0.60927641 0.09824236 1 0 -0.289696 0 3.270293 0 0 -0.216793 0 3.585778 0 0 -0.23459 0 3.596971 0 0 -0.248511 -0.204884 0 3.578236 0
137
+ N N89 1 0.42314064 0.39072415 0.90175766 1 0 -0.28969 0 3.270455 0 0 -0.216793 0 3.585956 0 0 -0.234589 0 3.597148 0 0 -0.248516 -0.204883 0 3.578408 0
138
+ N N90 1 0.47161146 0.62521080 0.03397858 1 0 -0.219465 0 2.952598 0 0 -0.20007 0 3.236509 0 0 -0.208619 0 3.252348 0 0 -0.219278 -0.194243 0 3.225948 0
139
+ N N91 1 0.52839202 0.37478687 0.96602169 1 0 -0.219458 0 2.952645 0 0 -0.200058 0 3.236567 0 0 -0.208609 0 3.252408 0 0 -0.21926 -0.194232 0 3.226008 0
140
+ N N92 1 0.63247321 0.72619856 0.89940218 1 0 -0.093598 0 3.534127 0 0 2.8e-05 0 3.760683 0 0 -0.016899 0 3.785921 0 0 -0.232603 0.011128 0 3.743461 0
141
+ N N93 1 0.36752890 0.27380104 0.10059840 1 0 -0.093511 0 3.534173 0 0 0.000117 0 3.760727 0 0 -0.016808 0 3.785969 0 0 -0.232557 0.011216 0 3.743505 0
142
+ N N94 1 0.92102978 0.38699126 0.90199030 1 0 -0.282849 0 3.267908 0 0 -0.209697 0 3.582749 0 0 -0.227977 0 3.594154 0 0 -0.244333 -0.197467 0 3.574972 0
143
+ N N95 1 0.07897096 0.61301028 0.09800887 1 0 -0.282885 0 3.26784 0 0 -0.209742 0 3.582708 0 0 -0.22802 0 3.594105 0 0 -0.244365 -0.197511 0 3.574929 0
144
+ N N96 1 0.02739743 0.44706587 0.88517329 1 0 -0.224435 0 2.964814 0 0 -0.203599 0 3.249096 0 0 -0.212361 0 3.264781 0 0 -0.218243 -0.197613 0 3.238652 0
145
+ N N97 1 0.97260368 0.55293373 0.11482748 1 0 -0.224434 0 2.964823 0 0 -0.203594 0 3.249101 0 0 -0.212357 0 3.264785 0 0 -0.218231 -0.197611 0 3.238664 0
146
+ N N98 1 0.86110229 0.58926028 0.78239870 1 0 -0.090592 0 3.524894 0 0 0.002047 0 3.753158 0 0 -0.014819 0 3.777802 0 0 -0.228467 0.013122 0 3.736299 0
147
+ N N99 1 0.13889782 0.41073934 0.21760140 1 0 -0.090623 0 3.524939 0 0 0.002002 0 3.753218 0 0 -0.014865 0 3.77786 0 0 -0.228484 0.013078 0 3.736358 0
148
+ O O100 1 0.72202347 0.48378172 0.36564763 1 0 -0.652967 0 2.108712 0 0 -0.576173 0 2.394712 0 0 -0.605251 0 2.377841 0 0 -0.325114 -0.555983 0 2.40612 0
149
+ O O101 1 0.27797745 0.51621885 0.63435106 1 0 -0.652885 0 2.108738 0 0 -0.576125 0 2.39477 0 0 -0.605207 0 2.377911 0 0 -0.325094 -0.55594 0 2.406174 0
150
+ O O102 1 0.74251420 0.69254393 0.27573707 1 0 -0.632761 0 1.992681 0 0 -0.580599 0 2.226679 0 0 -0.605305 0 2.21692 0 0 -0.316137 -0.563034 0 2.232745 0
151
+ O O103 1 0.25748655 0.30745760 0.72426040 1 0 -0.632765 0 1.992627 0 0 -0.580637 0 2.226625 0 0 -0.605339 0 2.216867 0 0 -0.316149 -0.563077 0 2.232692 0
152
+ O O104 1 0.53076838 0.33811231 0.32421360 1 0 -0.660791 0 2.047854 0 0 -0.584317 0 2.319525 0 0 -0.612597 0 2.302355 0 0 -0.326472 -0.564371 0 2.330504 0
153
+ O O105 1 0.46922873 0.66188732 0.67579221 1 0 -0.660742 0 2.048004 0 0 -0.584222 0 2.319583 0 0 -0.612523 0 2.302422 0 0 -0.326417 -0.564272 0 2.330561 0
154
+ O O106 1 0.54369810 0.28412092 0.53271991 1 0 -0.612146 0 1.983975 0 0 -0.556936 0 2.208721 0 0 -0.581434 0 2.198442 0 0 -0.304146 -0.539751 0 2.215299 0
155
+ O O107 1 0.45630566 0.71587002 0.46729170 1 0 -0.612164 0 1.984137 0 0 -0.556992 0 2.208916 0 0 -0.58149 0 2.198603 0 0 -0.304122 -0.53982 0 2.215528 0
156
+ O O108 1 0.03481297 0.10630122 0.15039741 1 0 -0.652079 0 1.991359 0 0 -0.580444 0 2.251517 0 0 -0.608622 0 2.236451 0 0 -0.336812 -0.560812 0 2.261268 0
157
+ O O109 1 0.96518714 0.89369839 0.84960098 1 0 -0.651984 0 1.991306 0 0 -0.580375 0 2.251486 0 0 -0.608554 0 2.236422 0 0 -0.336811 -0.560745 0 2.261234 0
158
+ O O110 1 0.83686358 0.21519980 0.21231774 1 0 -0.610124 0 1.918392 0 0 -0.566197 0 2.144028 0 0 -0.588043 0 2.134299 0 0 -0.320838 -0.550751 0 2.1501 0
159
+ O O111 1 0.16313653 0.78479981 0.78768151 1 0 -0.610114 0 1.918399 0 0 -0.566185 0 2.144015 0 0 -0.58803 0 2.134289 0 0 -0.320812 -0.550741 0 2.150083 0
160
+ O O112 1 0.80243750 0.09875977 0.01948670 1 0 -0.670491 0 2.117278 0 0 -0.580579 0 2.381681 0 0 -0.611359 0 2.36582 0 0 -0.318234 -0.559225 0 2.392305 0
161
+ O O113 1 0.19756224 0.90124177 0.98051181 1 0 -0.670507 0 2.11727 0 0 -0.580598 0 2.381663 0 0 -0.611378 0 2.365807 0 0 -0.318231 -0.559233 0 2.392277 0
162
+ O O114 1 0.75299446 0.21547996 0.82027837 1 0 -0.605194 0 1.983759 0 0 -0.552061 0 2.213516 0 0 -0.576168 0 2.203769 0 0 -0.300061 -0.53499 0 2.219612 0
163
+ O O115 1 0.24700528 0.78452158 0.17972100 1 0 -0.605197 0 1.983733 0 0 -0.55206 0 2.213464 0 0 -0.576173 0 2.203734 0 0 -0.300038 -0.53499 0 2.219563 0
164
+ O O116 1 0.38735007 0.59648487 0.35194455 1 0 -0.839028 0 1.912642 0 0 -0.769649 0 2.134876 0 0 -0.792756 0 2.097225 0 0 -0.578152 -0.753436 0 2.161369 0
165
+ O O117 1 0.61265104 0.40351474 0.64805279 1 0 -0.839013 0 1.912684 0 0 -0.769643 0 2.134914 0 0 -0.792748 0 2.097264 0 0 -0.578174 -0.753429 0 2.161399 0
166
+ O O118 1 0.09466854 0.14709458 0.86197548 1 0 -0.848933 0 1.920632 0 0 -0.777165 0 2.145253 0 0 -0.800287 0 2.106957 0 0 -0.581988 -0.760975 0 2.172154 0
167
+ O O119 1 0.90533421 0.85290695 0.13802416 1 0 -0.84888 0 1.920694 0 0 -0.777097 0 2.145331 0 0 -0.800219 0 2.107034 0 0 -0.581973 -0.760902 0 2.172226 0
qmof_database/relaxed_structures/qmof-7aeed39.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH20C24(N2F)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.24193147
5
+ _cell_length_b 8.24186629
6
+ _cell_length_c 16.39918304
7
+ _cell_angle_alpha 89.96783957
8
+ _cell_angle_beta 90.01506458
9
+ _cell_angle_gamma 89.99749888
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH20C24(N2F)2
12
+ _chemical_formula_sum 'Co2 H40 C48 N8 F4'
13
+ _cell_volume 1113.97820303
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
+ Co Co0 1 0.49999813 0.49996884 0.24999949 1 1.222947 0.875443 0.652415 0.66862 1.061341 3.166966 0.869
35
+ Co Co1 1 0.49993754 0.49992302 0.74999942 1 1.22241 -0.8761 0.652084 0.66804 -1.061759 3.16684 -0.87
36
+ H H2 1 0.42885830 0.69405912 0.09978867 1 0.103002 0.002115 0.112207 0.083235 0.000867 1.020212 0.001
37
+ H H3 1 0.57108708 0.30598734 0.09978189 1 0.103567 0.002144 0.112079 0.08297 0.00088 1.020123 0.001
38
+ H H4 1 0.69398328 0.57118142 0.90013894 1 0.102605 -0.002086 0.112161 0.083211 -0.000856 1.019805 -0.001
39
+ H H5 1 0.30588444 0.42892712 0.90030289 1 0.103392 -0.002177 0.112099 0.082995 -0.000892 1.019957 -0.001
40
+ H H6 1 0.42894085 0.30591434 0.59970539 1 0.103528 -0.002178 0.112166 0.083108 -0.000893 1.019863 -0.001
41
+ H H7 1 0.57118669 0.69400895 0.59984555 1 0.102559 -0.002086 0.112206 0.083299 -0.000856 1.019864 -0.001
42
+ H H8 1 0.69408098 0.42889047 0.40024989 1 0.103333 0.002144 0.112213 0.083147 0.000879 1.020041 0.001
43
+ H H9 1 0.30600983 0.57112892 0.40017077 1 0.102928 0.002114 0.11214 0.083181 0.000868 1.020003 0.001
44
+ H H10 1 0.58697170 0.85103485 0.99651258 1 0.114104 0.000935 0.100344 0.106113 0.000407 1.032066 0.0
45
+ H H11 1 0.41295260 0.14899615 0.99655656 1 0.115315 0.000948 0.100337 0.106193 0.000411 1.032181 0.0
46
+ H H12 1 0.85095382 0.41300369 0.00341524 1 0.115612 -0.000913 0.100362 0.106106 -0.000398 1.032304 0.0
47
+ H H13 1 0.14889252 0.58700504 0.00352925 1 0.112661 -0.000969 0.100274 0.105962 -0.000421 1.03225 0.0
48
+ H H14 1 0.58704398 0.14891929 0.49649372 1 0.113372 -0.000968 0.100288 0.106034 -0.00042 1.031836 0.0
49
+ H H15 1 0.41302455 0.85097767 0.49655912 1 0.114893 -0.000915 0.100446 0.106246 -0.000398 1.032077 0.0
50
+ H H16 1 0.85107752 0.58696089 0.50350474 1 0.113388 0.000953 0.100409 0.106265 0.000414 1.031889 0.0
51
+ H H17 1 0.14903590 0.41295985 0.50341830 1 0.115659 0.000929 0.100339 0.105952 0.000404 1.032525 0.0
52
+ H H18 1 0.02206344 0.70518067 0.12598294 1 0.043237 0.000828 0.104806 0.11248 0.000354 1.028639 0.0
53
+ H H19 1 0.97790054 0.29470907 0.12594818 1 0.042907 0.000852 0.104701 0.11236 0.000364 1.028618 0.0
54
+ H H20 1 0.70517488 0.97799445 0.87403299 1 0.043023 -0.000815 0.104839 0.112487 -0.00035 1.028599 0.0
55
+ H H21 1 0.29473735 0.02217617 0.87404160 1 0.042375 -0.000862 0.104684 0.112172 -0.000368 1.028419 0.0
56
+ H H22 1 0.02216832 0.29470597 0.62595281 1 0.04232 -0.000865 0.104667 0.112257 -0.000369 1.028373 0.0
57
+ H H23 1 0.97798994 0.70515159 0.62598124 1 0.043446 -0.000813 0.104883 0.112536 -0.000348 1.028585 0.0
58
+ H H24 1 0.70522722 0.02212567 0.37402299 1 0.042689 0.000844 0.104714 0.11232 0.00036 1.028598 0.0
59
+ H H25 1 0.29474916 0.97795822 0.37404930 1 0.04267 0.000836 0.104822 0.11244 0.000358 1.028537 0.0
60
+ H H26 1 0.84408674 0.54686731 0.21905122 1 0.107383 0.001845 0.11631 0.095276 0.000706 1.002824 0.001
61
+ H H27 1 0.15591147 0.45304685 0.21895198 1 0.109108 0.001867 0.116186 0.095086 0.000713 1.003024 0.001
62
+ H H28 1 0.54687543 0.15597648 0.78096036 1 0.107983 -0.001816 0.116377 0.095387 -0.000694 1.002828 -0.001
63
+ H H29 1 0.45302562 0.84416730 0.78104885 1 0.108481 -0.001898 0.116133 0.094978 -0.000726 1.002821 -0.001
64
+ H H30 1 0.84414586 0.45301877 0.71892654 1 0.109002 -0.001897 0.116139 0.094983 -0.000725 1.003216 -0.001
65
+ H H31 1 0.15596170 0.54685229 0.71906495 1 0.107935 -0.001817 0.116339 0.095463 -0.000694 1.002605 -0.001
66
+ H H32 1 0.54690279 0.84414558 0.28098498 1 0.107598 0.001871 0.116358 0.095212 0.000716 1.002941 0.001
67
+ H H33 1 0.45307818 0.15596365 0.28101279 1 0.108975 0.001841 0.116317 0.095307 0.000703 1.003057 0.001
68
+ H H34 1 0.89044871 0.86169473 0.93109306 1 0.051511 -0.00051 0.107588 0.093972 -0.000219 0.97008 0.0
69
+ H H35 1 0.10951407 0.13840835 0.93109149 1 0.051527 -0.0005 0.107556 0.093888 -0.000214 0.969964 0.0
70
+ H H36 1 0.86165959 0.10947482 0.06891434 1 0.050645 0.000521 0.107561 0.093943 0.000224 0.970062 0.0
71
+ H H37 1 0.13835212 0.89043876 0.06894768 1 0.051043 0.000495 0.107575 0.093819 0.000213 0.970259 0.0
72
+ H H38 1 0.89046807 0.13838617 0.43105584 1 0.050843 0.000494 0.107582 0.09385 0.000212 0.970327 0.0
73
+ H H39 1 0.10951032 0.86168845 0.43108495 1 0.051189 0.000521 0.107595 0.093872 0.000224 0.97016 0.0
74
+ H H40 1 0.86167780 0.89041355 0.56891541 1 0.051396 -0.000501 0.107535 0.093841 -0.000215 0.970144 0.0
75
+ H H41 1 0.13838745 0.10948607 0.56890014 1 0.051123 -0.000509 0.107516 0.093876 -0.000218 0.970011 0.0
76
+ C C42 1 0.56090908 0.69942765 0.10184306 1 0.470676 -0.004284 0.042988 0.08441 -0.002122 3.957834 -0.003
77
+ C C43 1 0.43902889 0.30059103 0.10183442 1 0.469535 -0.004115 0.042957 0.084858 -0.002026 3.958956 -0.003
78
+ C C44 1 0.69933754 0.43910798 0.89810594 1 0.469383 0.00435 0.042777 0.084443 0.002164 3.957745 0.003
79
+ C C45 1 0.30054125 0.56101862 0.89824300 1 0.471296 0.004091 0.043072 0.084585 0.002009 3.960192 0.003
80
+ C C46 1 0.56102826 0.30056200 0.60176678 1 0.470897 0.004062 0.042807 0.084213 0.001993 3.960418 0.003
81
+ C C47 1 0.43911369 0.69936263 0.60188863 1 0.46954 0.004372 0.042935 0.08452 0.002176 3.957572 0.003
82
+ C C48 1 0.69945858 0.56095383 0.39819254 1 0.470586 -0.004187 0.042947 0.084756 -0.002064 3.958885 -0.003
83
+ C C49 1 0.30062388 0.43908363 0.39812791 1 0.470602 -0.004216 0.042859 0.08455 -0.002086 3.957895 -0.003
84
+ C C50 1 0.65036773 0.78717779 0.04529660 1 -0.132195 0.002776 -0.092679 -0.186039 0.001564 3.960914 0.002
85
+ C C51 1 0.34959520 0.21281806 0.04531976 1 -0.133438 0.00274 -0.092929 -0.186641 0.001548 3.962088 0.002
86
+ C C52 1 0.78709225 0.34962984 0.95466310 1 -0.132535 -0.002708 -0.092565 -0.185884 -0.001525 3.961765 -0.002
87
+ C C53 1 0.21276523 0.65040918 0.95475917 1 -0.13304 -0.002811 -0.093104 -0.186419 -0.001588 3.960961 -0.002
88
+ C C54 1 0.65042887 0.21278390 0.54525598 1 -0.132963 -0.002791 -0.092939 -0.186338 -0.001577 3.960781 -0.002
89
+ C C55 1 0.34964218 0.78710698 0.54532184 1 -0.13241 -0.00273 -0.092657 -0.186039 -0.001536 3.961329 -0.002
90
+ C C56 1 0.78721908 0.65037088 0.45472027 1 -0.132828 0.002801 -0.093159 -0.186886 0.00158 3.961454 0.002
91
+ C C57 1 0.21286148 0.34960813 0.45466070 1 -0.133211 0.002713 -0.092712 -0.186085 0.001531 3.961911 0.002
92
+ C C58 1 0.82030037 0.79343230 0.05191517 1 0.053118 -0.008683 0.000613 0.120893 -0.004861 3.965519 -0.006
93
+ C C59 1 0.17965753 0.20654279 0.05192013 1 0.05324 -0.008412 0.000693 0.120691 -0.004712 3.965532 -0.005
94
+ C C60 1 0.79340344 0.17969736 0.94807307 1 0.053293 0.008873 0.000627 0.120589 0.004967 3.965889 0.006
95
+ C C61 1 0.20653672 0.82037090 0.94812416 1 0.052822 0.008352 0.000838 0.120873 0.004679 3.965244 0.005
96
+ C C62 1 0.82038848 0.20654488 0.55188119 1 0.052322 0.008307 0.000747 0.120849 0.004654 3.96546 0.005
97
+ C C63 1 0.17971152 0.79340533 0.55192411 1 0.05324 0.008895 0.00057 0.12069 0.00498 3.96608 0.006
98
+ C C64 1 0.79345246 0.82031655 0.44809523 1 0.052884 -0.0085 0.000796 0.121121 -0.00476 3.965171 -0.005
99
+ C C65 1 0.20657610 0.17967835 0.44807410 1 0.053319 -0.008608 0.00066 0.1208 -0.00482 3.965583 -0.006
100
+ C C66 1 0.89129273 0.70609912 0.11597375 1 -0.024909 0.004528 -0.095001 -0.201243 0.002523 3.985893 0.004
101
+ C C67 1 0.10865751 0.29379212 0.11594723 1 -0.025539 0.004564 -0.095013 -0.201127 0.002547 3.985848 0.004
102
+ C C68 1 0.70607128 0.10876819 0.88404117 1 -0.026974 -0.004495 -0.094978 -0.201196 -0.002495 3.986106 -0.003
103
+ C C69 1 0.29381708 0.89138272 0.88407161 1 -0.024373 -0.004593 -0.094984 -0.200973 -0.002564 3.98528 -0.004
104
+ C C70 1 0.89138188 0.29380081 0.61592374 1 -0.02467 -0.004592 -0.095021 -0.201218 -0.002564 3.985557 -0.004
105
+ C C71 1 0.10876870 0.70606069 0.61597089 1 -0.02617 -0.004493 -0.095002 -0.201347 -0.002495 3.986204 -0.003
106
+ C C72 1 0.70615360 0.89135160 0.38403605 1 -0.02362 0.00456 -0.094966 -0.201183 0.002544 3.985479 0.004
107
+ C C73 1 0.29384016 0.10871502 0.38404518 1 -0.024595 0.004533 -0.095156 -0.201407 0.002525 3.986198 0.004
108
+ C C74 1 0.79374288 0.61853786 0.16920912 1 0.477226 -0.006639 0.042139 0.085359 -0.003371 3.955131 -0.004
109
+ C C75 1 0.20621464 0.38138721 0.16913667 1 0.474735 -0.006474 0.042114 0.085367 -0.003273 3.955802 -0.004
110
+ C C76 1 0.61851260 0.20633123 0.83078427 1 0.479117 0.00679 0.042343 0.08565 0.003462 3.954828 0.004
111
+ C C77 1 0.38136363 0.79382589 0.83088662 1 0.475471 0.006398 0.042126 0.085478 0.003227 3.956783 0.004
112
+ C C78 1 0.79382212 0.38135891 0.66910216 1 0.475134 0.006378 0.042115 0.085425 0.003216 3.957197 0.004
113
+ C C79 1 0.20632240 0.61850001 0.66923071 1 0.478068 0.006794 0.042417 0.085676 0.003465 3.95468 0.004
114
+ C C80 1 0.61858949 0.79380711 0.33082915 1 0.475696 -0.006502 0.042237 0.085721 -0.003289 3.955685 -0.004
115
+ C C81 1 0.38143097 0.20627422 0.33082726 1 0.474966 -0.006616 0.042052 0.085381 -0.00336 3.955759 -0.004
116
+ C C82 1 0.91608963 0.89715062 0.99450085 1 0.002192 0.000665 -0.07423 -0.076588 0.000306 3.811016 0.001
117
+ C C83 1 0.08386880 0.10289114 0.99450650 1 0.001854 0.000695 -0.074259 -0.076076 0.000326 3.809915 0.001
118
+ C C84 1 0.89707818 0.08392554 0.00550308 1 0.003069 -0.000676 -0.074044 -0.075756 -0.000312 3.810535 -0.001
119
+ C C85 1 0.10288208 0.91606876 0.00553065 1 -0.001091 -0.00067 -0.074382 -0.076192 -0.000312 3.811008 -0.001
120
+ C C86 1 0.91608748 0.10290545 0.49447361 1 -0.000389 -0.000681 -0.074464 -0.076271 -0.000319 3.810892 -0.001
121
+ C C87 1 0.08394965 0.89709572 0.49449303 1 0.00273 -0.000667 -0.074154 -0.075841 -0.000307 3.810717 -0.001
122
+ C C88 1 0.89715714 0.91608083 0.50550305 1 0.001535 0.000666 -0.074184 -0.076373 0.000308 3.810431 0.001
123
+ C C89 1 0.10289426 0.08386918 0.50548909 1 0.002826 0.000692 -0.074055 -0.075906 0.000323 3.809908 0.001
124
+ N N90 1 0.63084140 0.61560623 0.16302409 1 -1.222068 0.040644 -0.333123 -0.212154 0.025255 3.628459 0.035
125
+ N N91 1 0.36910559 0.38442162 0.16294606 1 -1.220049 0.041579 -0.333244 -0.212909 0.025792 3.628835 0.036
126
+ N N92 1 0.61555989 0.36923878 0.83693585 1 -1.22115 -0.03951 -0.332961 -0.211781 -0.024588 3.628595 -0.034
127
+ N N93 1 0.38434749 0.63096843 0.83712954 1 -1.219677 -0.0426 -0.333308 -0.213206 -0.026391 3.630026 -0.037
128
+ N N94 1 0.63096781 0.38437013 0.66286204 1 -1.219975 -0.042598 -0.33326 -0.21299 -0.026387 3.630028 -0.037
129
+ N N95 1 0.36923290 0.61557338 0.66307264 1 -1.220807 -0.039533 -0.333092 -0.211903 -0.024604 3.628671 -0.034
130
+ N N96 1 0.61562328 0.63090976 0.33703449 1 -1.220553 0.041625 -0.333353 -0.213165 0.025824 3.629128 0.036
131
+ N N97 1 0.38443682 0.36917677 0.33699265 1 -1.221892 0.04059 -0.333053 -0.212389 0.02522 3.628736 0.035
132
+ F F98 1 0.66117141 0.33879549 0.25003156 1 -0.695972 -0.017994 -0.389345 -0.544883 -0.009194 0.951081 -0.016
133
+ F F99 1 0.33881394 0.66116767 0.24996680 1 -0.695811 -0.017864 -0.389444 -0.544956 -0.009119 0.950834 -0.015
134
+ F F100 1 0.33876040 0.33873852 0.75001330 1 -0.696473 0.018139 -0.389368 -0.544751 0.009282 0.950912 0.016
135
+ F F101 1 0.66118748 0.66118032 0.74998249 1 -0.695682 0.01773 -0.389594 -0.545265 0.009044 0.950304 0.015
qmof_database/relaxed_structures/qmof-7c7b193.cif ADDED
@@ -0,0 +1,289 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH5(CO)5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.35217047
5
+ _cell_length_b 13.11645757
6
+ _cell_length_c 19.18084091
7
+ _cell_angle_alpha 90.02048511
8
+ _cell_angle_beta 89.98857704
9
+ _cell_angle_gamma 111.54795847
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH5(CO)5
12
+ _chemical_formula_sum 'Ni16 H80 C80 O80'
13
+ _cell_volume 2890.42684626
14
+ _cell_formula_units_Z 16
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 0.28687006 0.18186356 0.43840188 1 1.214138 1.586133 0.602594 0.976329 1.759707 2.264609 1.575
35
+ Ni Ni1 1 0.71285937 0.31744417 0.93907394 1 1.212441 -1.571534 0.599898 0.970173 -1.746575 2.265156 -1.56
36
+ Ni Ni2 1 0.71214398 0.81709111 0.56122139 1 1.21189 1.594857 0.601048 0.971981 1.76978 2.263711 1.583
37
+ Ni Ni3 1 0.28727457 0.68120557 0.06139799 1 1.213897 -1.569063 0.602343 0.976411 -1.744596 2.262652 -1.559
38
+ Ni Ni4 1 0.20251712 0.31738447 0.53857222 1 1.222744 -1.586941 0.613467 0.989285 -1.768185 2.319699 -1.576
39
+ Ni Ni5 1 0.79829918 0.18308131 0.03766872 1 1.216287 -1.565045 0.610391 0.981578 -1.744883 2.325056 -1.554
40
+ Ni Ni6 1 0.79841283 0.68224966 0.46167768 1 1.222646 -1.558822 0.613877 0.989558 -1.73899 2.326571 -1.548
41
+ Ni Ni7 1 0.20172578 0.81692560 0.96204220 1 1.218818 1.595539 0.611461 0.983609 1.775908 2.320354 1.584
42
+ Ni Ni8 1 0.52869757 0.20266128 0.05202812 1 1.209158 1.571174 0.612463 0.929556 1.74218 2.285923 1.557
43
+ Ni Ni9 1 0.47029958 0.29765738 0.55195884 1 1.20809 -1.580033 0.611278 0.927191 -1.75363 2.288857 -1.566
44
+ Ni Ni10 1 0.47005841 0.79744825 0.94802178 1 1.207111 1.581565 0.611387 0.927136 1.751771 2.287325 1.567
45
+ Ni Ni11 1 0.52942170 0.70279306 0.44848415 1 1.208336 1.579741 0.611692 0.927398 1.7503 2.291136 1.565
46
+ Ni Ni12 1 0.02317180 0.21923299 0.42077234 1 1.228412 1.591563 0.626476 0.961905 1.767687 2.371046 1.577
47
+ Ni Ni13 1 0.97793247 0.28021697 0.92051365 1 1.228935 1.578881 0.627673 0.963519 1.752914 2.372194 1.565
48
+ Ni Ni14 1 0.97677379 0.78072130 0.57924618 1 1.228643 1.592727 0.626837 0.962318 1.768928 2.369755 1.578
49
+ Ni Ni15 1 0.02299553 0.71999721 0.07901477 1 1.227268 1.58599 0.626364 0.961234 1.760782 2.374879 1.571
50
+ H H16 1 0.53064300 0.19471933 0.27211120 1 0.122028 0.000227 0.103843 0.115896 0.000156 1.019193 0.0
51
+ H H17 1 0.46937599 0.30544335 0.77225470 1 0.123043 -0.000239 0.104087 0.115859 -0.000137 1.018976 0.0
52
+ H H18 1 0.46929085 0.80519147 0.72794225 1 0.122971 0.00029 0.103938 0.116 0.000157 1.018863 0.0
53
+ H H19 1 0.53052589 0.69415257 0.22774710 1 0.079513 -2.4e-05 0.103995 0.115848 -2.3e-05 1.0191 0.0
54
+ H H20 1 0.77147418 0.31750046 0.44206687 1 0.117754 -0.000253 0.115523 0.142159 -0.000175 1.025875 0.0
55
+ H H21 1 0.22825898 0.18202768 0.94200723 1 0.117167 0.000272 0.115656 0.142456 0.00019 1.025732 0.0
56
+ H H22 1 0.22841495 0.68237540 0.55798189 1 0.118145 0.000311 0.115564 0.142454 0.00019 1.025555 0.0
57
+ H H23 1 0.77146432 0.81817657 0.05799517 1 0.116527 0.00037 0.115549 0.141967 0.000246 1.025697 0.0
58
+ H H24 1 0.90037668 0.30317478 0.23437596 1 0.08794 -9.1e-05 0.115365 0.140361 -9.4e-05 0.988931 0.0
59
+ H H25 1 0.09969630 0.19672526 0.73431439 1 0.087651 -0.00021 0.115592 0.140627 -0.000141 0.988932 0.0
60
+ H H26 1 0.09954921 0.69688012 0.76564883 1 0.087951 0.00017 0.115471 0.140333 6.5e-05 0.989012 0.0
61
+ H H27 1 0.90026394 0.80360991 0.26564110 1 0.090141 -0.000113 0.115476 0.13986 -0.000107 0.989422 0.0
62
+ H H28 1 0.01506678 0.51450375 0.37175255 1 0.093096 0.000971 0.111544 0.111908 0.000438 0.986505 0.001
63
+ H H29 1 0.98449669 0.98489277 0.87154361 1 0.095037 0.001127 0.111904 0.112666 0.000554 0.987062 0.001
64
+ H H30 1 0.98496095 0.48530570 0.62827482 1 0.09275 0.000932 0.11176 0.112456 0.000422 0.986793 0.001
65
+ H H31 1 0.01493896 0.01552332 0.12799901 1 0.099846 0.000674 0.111371 0.111755 0.000296 0.988132 0.0
66
+ H H32 1 0.94370354 0.44101616 0.44762921 1 0.107265 -0.001095 0.114131 0.109816 -0.000496 1.013401 -0.001
67
+ H H33 1 0.05597385 0.05839496 0.94742459 1 0.113727 -0.001083 0.114334 0.11046 -0.000506 1.013278 -0.001
68
+ H H34 1 0.05622709 0.55886833 0.55239869 1 0.109508 -0.001092 0.114183 0.110006 -0.000508 1.013862 -0.001
69
+ H H35 1 0.94345514 0.94145175 0.05230565 1 0.109736 0.000748 0.114156 0.109677 0.000303 1.013829 0.0
70
+ H H36 1 0.02960091 0.20304275 0.20210117 1 0.122467 0.000157 0.108424 0.12206 9.5e-05 1.011224 0.0
71
+ H H37 1 0.97044743 0.29676680 0.70230523 1 0.122579 8.6e-05 0.108142 0.121896 5.5e-05 1.011648 0.0
72
+ H H38 1 0.97037197 0.79699187 0.79769526 1 0.122756 0.000415 0.1085 0.122154 0.00024 1.011248 0.0
73
+ H H39 1 0.02972283 0.70311365 0.29783839 1 0.124115 0.000123 0.108372 0.122217 7.1e-05 1.010998 0.0
74
+ H H40 1 0.39368270 0.28313275 0.24564699 1 0.091335 0.00023 0.11208 0.137671 0.000117 1.001597 0.0
75
+ H H41 1 0.60635085 0.21710463 0.74570665 1 0.090007 -0.000149 0.111876 0.137119 -8e-05 1.002199 0.0
76
+ H H42 1 0.60623815 0.71722342 0.75445761 1 0.091543 0.000203 0.111842 0.13718 9.5e-05 1.002038 0.0
77
+ H H43 1 0.39386597 0.78343287 0.25433070 1 0.088815 -0.000161 0.112188 0.137873 -0.000135 1.002088 0.0
78
+ H H44 1 0.27843428 0.29001319 0.03402233 1 0.122492 0.000282 0.115336 0.141218 0.000191 1.019132 0.0
79
+ H H45 1 0.72187688 0.21034635 0.53408291 1 0.125439 0.000299 0.115222 0.141101 0.000219 1.018448 0.0
80
+ H H46 1 0.72188555 0.71036279 0.96598788 1 0.12477 0.000341 0.115281 0.141215 0.000205 1.018172 0.0
81
+ H H47 1 0.27842488 0.79002900 0.46597110 1 0.121215 0.000223 0.115168 0.141064 0.000134 1.01867 0.0
82
+ H H48 1 0.44938222 0.43854790 0.04797490 1 0.128217 -0.000967 0.115001 0.110787 -0.000435 1.024233 -0.001
83
+ H H49 1 0.55073431 0.06193698 0.54801757 1 0.12825 0.001203 0.114915 0.11092 0.000577 1.024063 0.001
84
+ H H50 1 0.55089847 0.56188608 0.95201186 1 0.12704 -0.000981 0.11493 0.111008 -0.000436 1.024671 -0.001
85
+ H H51 1 0.44941684 0.93875015 0.45205421 1 0.127665 0.000516 0.115081 0.110925 0.000149 1.024533 0.0
86
+ H H52 1 0.52737092 0.48889087 0.12702530 1 0.108357 0.001117 0.116483 0.117509 0.000525 0.955345 0.001
87
+ H H53 1 0.47296700 0.01188879 0.62715995 1 0.104763 -0.000964 0.115804 0.117083 -0.00044 0.956015 -0.001
88
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89
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+ O O191 1 0.78179672 0.76162743 0.37131988 1 -1.132316 -0.064229 -0.306251 -0.543675 -0.036314 2.339708 -0.059
226
+ O O192 1 0.59029985 0.16561147 0.14786197 1 -1.172188 0.051672 -0.329324 -0.604463 0.029677 2.308844 0.046
227
+ O O193 1 0.40975854 0.33470178 0.64793612 1 -1.176152 -0.05543 -0.329211 -0.604262 -0.031314 2.312391 -0.05
228
+ O O194 1 0.40949200 0.83441600 0.85222122 1 -1.177692 0.055703 -0.329268 -0.603792 0.031382 2.312999 0.05
229
+ O O195 1 0.59021618 0.66562917 0.35220028 1 -1.173836 0.052686 -0.329013 -0.603624 0.030266 2.308328 0.047
230
+ O O196 1 0.44072791 0.17730918 0.39300325 1 -1.14985 0.058336 -0.316791 -0.57337 0.033138 2.321551 0.053
231
+ O O197 1 0.55915023 0.32194438 0.89290932 1 -1.154206 -0.057448 -0.316538 -0.573166 -0.032719 2.320826 -0.052
232
+ O O198 1 0.55925833 0.82203407 0.60707046 1 -1.151078 0.058776 -0.31667 -0.572806 0.032945 2.324966 0.054
233
+ O O199 1 0.44082765 0.67676030 0.10699279 1 -1.151183 -0.058019 -0.316464 -0.572896 -0.033064 2.322212 -0.053
234
+ O O200 1 0.57121658 0.28015880 0.47300408 1 -1.145921 -0.07339 -0.309924 -0.547839 -0.041579 2.379923 -0.067
235
+ O O201 1 0.42837725 0.22000657 0.97306114 1 -1.145687 0.071215 -0.310437 -0.549162 0.040185 2.383312 0.065
236
+ O O202 1 0.42848901 0.71989586 0.52704367 1 -1.145619 0.074138 -0.310159 -0.548403 0.041304 2.386733 0.069
237
+ O O203 1 0.57103749 0.78006585 0.02701061 1 -1.145157 0.072201 -0.309625 -0.547631 0.040753 2.379958 0.066
238
+ O O204 1 0.07853442 0.19478597 0.32717800 1 -1.139664 0.069251 -0.316077 -0.552466 0.038812 2.373368 0.063
239
+ O O205 1 0.92163641 0.30478036 0.82720698 1 -1.140722 0.064824 -0.316978 -0.552622 0.036819 2.372176 0.059
240
+ O O206 1 0.92124912 0.80532794 0.67271386 1 -1.136632 0.069688 -0.316356 -0.55239 0.03904 2.374608 0.063
241
+ O O207 1 0.07873807 0.69594891 0.17269640 1 -1.139196 0.065753 -0.316183 -0.55176 0.037386 2.372805 0.059
242
+ O O208 1 0.27307161 0.24643954 0.34690237 1 -1.146757 0.076137 -0.314898 -0.548715 0.042299 2.38619 0.07
243
+ O O209 1 0.72708739 0.25246058 0.84733584 1 -1.149197 -0.072249 -0.314976 -0.548298 -0.040619 2.380194 -0.066
244
+ O O210 1 0.72659985 0.75247066 0.65288352 1 -1.149591 0.076198 -0.315086 -0.549387 0.042479 2.383333 0.07
245
+ O O211 1 0.27313409 0.74574798 0.15305626 1 -1.147897 -0.07281 -0.314794 -0.548185 -0.040941 2.38422 -0.066
246
+ O O212 1 0.94415874 0.18038612 0.08322358 1 -1.144421 -0.058383 -0.316906 -0.568722 -0.033408 2.371088 -0.053
247
+ O O213 1 0.05616377 0.32036169 0.58330544 1 -1.147044 -0.058521 -0.316935 -0.569615 -0.033419 2.368593 -0.053
248
+ O O214 1 0.05607926 0.82039066 0.91686228 1 -1.145036 0.058072 -0.31716 -0.568774 0.032712 2.370877 0.054
249
+ O O215 1 0.94420840 0.67984749 0.41655303 1 -1.146585 -0.057788 -0.317271 -0.569743 -0.033058 2.372495 -0.053
250
+ O O216 1 0.07809192 0.26954294 0.00073298 1 -1.149382 0.063223 -0.313581 -0.557923 0.036018 2.391969 0.059
251
+ O O217 1 0.92242449 0.23033237 0.50090065 1 -1.147121 0.066188 -0.312986 -0.557328 0.037823 2.389644 0.061
252
+ O O218 1 0.92217151 0.73042868 0.99911817 1 -1.146642 0.065297 -0.3129 -0.557142 0.036768 2.39349 0.061
253
+ O O219 1 0.07765534 0.76947986 0.49919397 1 -1.148004 0.066209 -0.312898 -0.557724 0.037798 2.389654 0.061
254
+ O O220 1 0.46306347 0.31837640 0.11580323 1 -1.069167 0.0267 -0.192194 -0.229397 0.015669 2.628016 0.023
255
+ O O221 1 0.53723006 0.18235232 0.61572242 1 -1.072285 -0.026151 -0.192089 -0.228966 -0.015415 2.628115 -0.023
256
+ O O222 1 0.53718067 0.68222340 0.88437854 1 -1.072433 0.026775 -0.192337 -0.22964 0.015672 2.629052 0.023
257
+ O O223 1 0.46310869 0.81854274 0.38421226 1 -1.069446 0.026665 -0.192124 -0.229383 0.015567 2.625715 0.023
258
+ O O224 1 0.68194784 0.53616598 0.02506519 1 -1.192281 0.005883 -0.300589 -0.542552 0.003308 2.227841 0.005
259
+ O O225 1 0.31810229 0.96400851 0.52543189 1 -1.194102 -0.004382 -0.30087 -0.542696 -0.002714 2.226686 -0.004
260
+ O O226 1 0.31835052 0.46361345 0.97447312 1 -1.191647 0.005916 -0.300817 -0.54302 0.003314 2.228432 0.005
261
+ O O227 1 0.68213086 0.03623182 0.47495786 1 -1.192279 0.013183 -0.300273 -0.542241 0.006817 2.228216 0.011
262
+ O O228 1 0.65111183 0.35806689 0.03918507 1 -1.138384 0.023213 -0.298591 -0.559539 0.012982 2.535878 0.022
263
+ O O229 1 0.34876607 0.14210191 0.53919136 1 -1.13719 -0.020352 -0.298703 -0.559518 -0.010845 2.534999 -0.021
264
+ O O230 1 0.34852222 0.64158599 0.96053783 1 -1.139426 0.023154 -0.298806 -0.55994 0.012661 2.532865 0.023
265
+ O O231 1 0.65114120 0.85814742 0.46095546 1 -1.141169 0.092216 -0.299617 -0.560973 0.053357 2.538023 0.082
266
+ O O232 1 0.20967320 0.01172668 0.41086442 1 -1.209524 0.048218 -0.560227 -0.730398 0.027728 2.087582 0.043
267
+ O O233 1 0.78940102 0.48755066 0.91030160 1 -1.178277 -0.049435 -0.56043 -0.728533 -0.028757 2.083837 -0.043
268
+ O O234 1 0.79036060 0.98746227 0.58948714 1 -1.188512 0.048348 -0.561089 -0.731095 0.027829 2.084409 0.043
269
+ O O235 1 0.20976503 0.51102878 0.08901767 1 -1.214905 -0.047675 -0.560187 -0.729432 -0.027603 2.085811 -0.042
270
+ O O236 1 0.30356770 0.46998871 0.58345709 1 -1.175128 -0.04788 -0.549378 -0.71334 -0.027615 2.167105 -0.042
271
+ O O237 1 0.69781633 0.03073115 0.08336434 1 -1.188051 -0.049621 -0.54937 -0.711786 -0.028749 2.164352 -0.042
272
+ O O238 1 0.69742732 0.53014011 0.41643783 1 -1.183199 -0.047523 -0.549071 -0.711072 -0.027349 2.167058 -0.041
273
+ O O239 1 0.30342838 0.96971455 0.91695759 1 -1.182768 0.047632 -0.549419 -0.712115 0.027274 2.165879 0.041
274
+ O O240 1 0.35430501 0.32970327 0.49143451 1 -1.143021 -0.088396 -0.55107 -0.846337 -0.049506 2.349791 -0.08
275
+ O O241 1 0.64519239 0.16986289 0.99229062 1 -1.138344 -0.048785 -0.54992 -0.843195 -0.029143 2.353372 -0.042
276
+ O O242 1 0.64574548 0.66935683 0.50763086 1 -1.13239 0.113002 -0.55006 -0.843397 0.062399 2.352608 0.103
277
+ O O243 1 0.35394201 0.82918882 0.00871633 1 -1.14652 0.089852 -0.550371 -0.845318 0.050202 2.350548 0.081
278
+ O O244 1 0.87860919 0.08268945 0.39663256 1 -1.219913 0.046512 -0.56362 -0.749329 0.0269 2.156945 0.039
279
+ O O245 1 0.12239138 0.41622918 0.89568784 1 -1.225213 0.046652 -0.563088 -0.749081 0.027082 2.154584 0.039
280
+ O O246 1 0.12130686 0.91718698 0.60349179 1 -1.223954 0.046699 -0.563546 -0.74933 0.027029 2.156888 0.04
281
+ O O247 1 0.87840482 0.58356821 0.10365337 1 -1.226682 0.047017 -0.564145 -0.750091 0.027293 2.153618 0.039
282
+ O O248 1 0.39736617 0.04957091 0.06730468 1 -1.176367 0.047159 -0.539753 -0.713883 0.026953 2.164297 0.041
283
+ O O249 1 0.60222695 0.45049044 0.56721528 1 -1.181673 -0.046348 -0.539487 -0.713879 -0.026684 2.165541 -0.04
284
+ O O250 1 0.60187852 0.95046704 0.93284476 1 -1.184972 0.047059 -0.539695 -0.714209 0.027155 2.163993 0.041
285
+ O O251 1 0.39770370 0.54967964 0.43291328 1 -1.180782 0.047214 -0.539857 -0.714331 0.027337 2.163869 0.041
286
+ O O252 1 0.13089675 0.17501964 0.48268614 1 -1.11838 0.073206 -0.546489 -0.858547 0.041016 2.35989 0.068
287
+ O O253 1 0.87006647 0.32549993 0.98177134 1 -1.116505 -0.058512 -0.545798 -0.857755 -0.034251 2.353901 -0.05
288
+ O O254 1 0.86878473 0.82448469 0.51728229 1 -1.117969 0.074275 -0.546704 -0.859656 0.041718 2.359391 0.069
289
+ O O255 1 0.13045768 0.67428141 0.01807038 1 -1.114624 0.107003 -0.545414 -0.857416 0.05973 2.353097 0.096
qmof_database/relaxed_structures/qmof-7f57c73.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdNiH16(C4N3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.37054036
5
+ _cell_length_b 9.77737685
6
+ _cell_length_c 15.53133631
7
+ _cell_angle_alpha 90.00013586
8
+ _cell_angle_beta 90.00034407
9
+ _cell_angle_gamma 105.29327925
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdNiH16(C4N3)4
12
+ _chemical_formula_sum 'Cd2 Ni2 H32 C32 N24'
13
+ _cell_volume 1079.62398805
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 0.49999722 0.49999871 0.49999863 1 0 1.016834 0 1.919297 0 0 0.806411 0 2.387094 0 0 0.854416 0 2.347782 0 0 0.797802 0.773122 0 2.413244 0
49
+ Cd Cd1 1 0.00000043 0.49999928 0.00000166 1 0 1.016818 0 1.919258 0 0 0.806386 0 2.387043 0 0 0.85439 0 2.347736 0 0 0.797768 0.773096 0 2.413193 0
50
+ Ni Ni2 1 0.99999070 0.99999572 0.49999649 1 0 0.13023 0 3.348559 0 0 0.139589 0 3.815204 0 0 0.154626 0 3.759256 0 0 0.395102 0.137999 0 3.848442 0
51
+ Ni Ni3 1 0.49999662 0.99999630 0.00000339 1 0 0.130184 0 3.348641 0 0 0.139625 0 3.815275 0 0 0.154697 0 3.759347 0 0 0.39511 0.13801 0 3.848537 0
52
+ H H4 1 0.69120625 0.22157027 0.44251749 1 0 0.083553 0 0.949518 0 0 0.092042 0 1.015233 0 0 0.093952 0 1.013001 0 0 0.131082 0.090549 0 1.01693 0
53
+ H H5 1 0.80879795 0.77843467 0.94252269 1 0 0.083649 0 0.949468 0 0 0.092101 0 1.015206 0 0 0.094011 0 1.012975 0 0 0.131072 0.090605 0 1.016909 0
54
+ H H6 1 0.30879980 0.77842928 0.55748041 1 0 0.083651 0 0.949419 0 0 0.092112 0 1.015154 0 0 0.094022 0 1.012922 0 0 0.131076 0.090616 0 1.016856 0
55
+ H H7 1 0.19120477 0.22156699 0.05747843 1 0 0.083615 0 0.949452 0 0 0.09208 0 1.015186 0 0 0.09399 0 1.012954 0 0 0.131084 0.090584 0 1.016887 0
56
+ H H8 1 0.74222605 0.35402384 0.18206550 1 0 0.113839 0 0.968992 0 0 0.121958 0 1.032435 0 0 0.124268 0 1.031828 0 0 0.118582 0.120296 0 1.032953 0
57
+ H H9 1 0.75777090 0.64598145 0.68206972 1 0 0.113818 0 0.968931 0 0 0.121926 0 1.032405 0 0 0.124238 0 1.031791 0 0 0.118549 0.120264 0 1.032923 0
58
+ H H10 1 0.25776925 0.64597994 0.81793240 1 0 0.113832 0 0.968966 0 0 0.121944 0 1.032424 0 0 0.124255 0 1.031812 0 0 0.118568 0.120282 0 1.032943 0
59
+ H H11 1 0.24223034 0.35401597 0.31793204 1 0 0.113809 0 0.968983 0 0 0.121924 0 1.032446 0 0 0.124236 0 1.031834 0 0 0.118539 0.120261 0 1.032964 0
60
+ H H12 1 0.62594840 0.55222231 0.28118187 1 0 0.083827 0 0.997844 0 0 0.088971 0 1.069305 0 0 0.090425 0 1.070314 0 0 0.103533 0.087746 0 1.069017 0
61
+ H H13 1 0.87405657 0.44778685 0.78118291 1 0 0.083876 0 0.997849 0 0 0.089014 0 1.069308 0 0 0.090465 0 1.070321 0 0 0.10354 0.087797 0 1.069011 0
62
+ H H14 1 0.37405542 0.44778254 0.71882053 1 0 0.083854 0 0.997808 0 0 0.088988 0 1.069279 0 0 0.09044 0 1.070291 0 0 0.103531 0.087774 0 1.068979 0
63
+ H H15 1 0.12594713 0.55221376 0.21881949 1 0 0.08384 0 0.99786 0 0 0.088972 0 1.069331 0 0 0.090423 0 1.070345 0 0 0.103514 0.087761 0 1.069029 0
64
+ H H16 1 0.58801278 0.80685546 0.36041408 1 0 0.084812 0 0.969527 0 0 0.09344 0 1.034147 0 0 0.094945 0 1.033155 0 0 0.126678 0.092147 0 1.03513 0
65
+ H H17 1 0.91198723 0.19314044 0.86041421 1 0 0.084797 0 0.969585 0 0 0.093426 0 1.034203 0 0 0.094948 0 1.033191 0 0 0.126669 0.092134 0 1.035186 0
66
+ H H18 1 0.41198512 0.19314408 0.63958446 1 0 0.084798 0 0.969518 0 0 0.093425 0 1.034141 0 0 0.094931 0 1.033148 0 0 0.126682 0.092133 0 1.035125 0
67
+ H H19 1 0.08801672 0.80685698 0.13958691 1 0 0.084801 0 0.969517 0 0 0.093441 0 1.034127 0 0 0.094951 0 1.03313 0 0 0.12668 0.092149 0 1.03511 0
68
+ H H20 1 0.00051447 0.73917164 0.33011380 1 0 0.107099 0 0.967995 0 0 0.115516 0 1.029841 0 0 0.117304 0 1.030546 0 0 0.118856 0.114127 0 1.02965 0
69
+ H H21 1 0.49948715 0.26082965 0.83011557 1 0 0.107054 0 0.968057 0 0 0.115439 0 1.029935 0 0 0.117225 0 1.030643 0 0 0.118838 0.114051 0 1.029744 0
70
+ H H22 1 0.99948923 0.26082896 0.66988538 1 0 0.107093 0 0.967986 0 0 0.1155 0 1.02985 0 0 0.117289 0 1.030555 0 0 0.118851 0.114111 0 1.029659 0
71
+ H H23 1 0.50051310 0.73916883 0.16988555 1 0 0.107101 0 0.967959 0 0 0.115492 0 1.029836 0 0 0.117279 0 1.030543 0 0 0.11886 0.114105 0 1.029644 0
72
+ H H24 1 0.07096761 0.52393540 0.43069427 1 0 0.106211 0 0.956834 0 0 0.114 0 1.020213 0 0 0.116516 0 1.019337 0 0 0.116732 0.112178 0 1.020899 0
73
+ H H25 1 0.42903033 0.47606338 0.93069487 1 0 0.106244 0 0.956897 0 0 0.114039 0 1.020265 0 0 0.116546 0 1.019399 0 0 0.116751 0.11222 0 1.020947 0
74
+ H H26 1 0.92902992 0.47606308 0.56930620 1 0 0.106266 0 0.95689 0 0 0.114063 0 1.020252 0 0 0.116566 0 1.019394 0 0 0.116755 0.112243 0 1.020933 0
75
+ H H27 1 0.57097152 0.52393192 0.06930754 1 0 0.106213 0 0.956906 0 0 0.114023 0 1.020254 0 0 0.116527 0 1.01939 0 0 0.116749 0.112217 0 1.020936 0
76
+ H H28 1 0.77877092 0.16505699 0.29148549 1 0 0.299182 0 0.917582 0 0 0.282041 0 0.976312 0 0 0.289036 0 0.971665 0 0 0.314003 0.277152 0 0.97963 0
77
+ H H29 1 0.72122631 0.83494904 0.79148989 1 0 0.299179 0 0.917553 0 0 0.282006 0 0.976304 0 0 0.289002 0 0.971658 0 0 0.313978 0.27712 0 0.979623 0
78
+ H H30 1 0.22122463 0.83494361 0.70851048 1 0 0.299198 0 0.91756 0 0 0.282085 0 0.97623 0 0 0.289083 0 0.971575 0 0 0.313995 0.277201 0 0.979548 0
79
+ H H31 1 0.27877603 0.16505156 0.20851123 1 0 0.299154 0 0.917553 0 0 0.281981 0 0.976302 0 0 0.288977 0 0.971656 0 0 0.313967 0.277095 0 0.97962 0
80
+ H H32 1 0.32765111 0.89265220 0.28704790 1 0 0.29943 0 0.935908 0 0 0.277777 0 1.002437 0 0 0.286282 0 0.995525 0 0 0.306541 0.271803 0 1.007338 0
81
+ H H33 1 0.17234876 0.10734562 0.78704658 1 0 0.299361 0 0.935934 0 0 0.277705 0 1.002463 0 0 0.28621 0 0.995552 0 0 0.306525 0.271733 0 1.00736 0
82
+ H H34 1 0.67234889 0.10734946 0.71295257 1 0 0.299334 0 0.93598 0 0 0.277697 0 1.002483 0 0 0.286202 0 0.995574 0 0 0.30653 0.271728 0 1.007379 0
83
+ H H35 1 0.82765223 0.89265498 0.21295197 1 0 0.299403 0 0.935919 0 0 0.277746 0 1.002438 0 0 0.286251 0 0.995528 0 0 0.30653 0.271774 0 1.007333 0
84
+ C C36 1 0.68859502 0.28665766 0.38632018 1 0 0.202119 0 3.703389 0 0 0.144568 0 3.970826 0 0 0.157314 0 3.985781 0 0 0.132652 0.13642 0 3.960299 0
85
+ C C37 1 0.81141068 0.71334585 0.88632207 1 0 0.201951 0 3.703286 0 0 0.144402 0 3.970664 0 0 0.157144 0 3.985621 0 0 0.132603 0.13626 0 3.960136 0
86
+ C C38 1 0.31140930 0.71334083 0.61367837 1 0 0.201931 0 3.703406 0 0 0.144358 0 3.970809 0 0 0.157099 0 3.985769 0 0 0.132583 0.136219 0 3.960283 0
87
+ C C39 1 0.18859586 0.28665900 0.11367840 1 0 0.202038 0 3.703363 0 0 0.144472 0 3.970759 0 0 0.157217 0 3.985716 0 0 0.132629 0.13633 0 3.960232 0
88
+ C C40 1 0.71514327 0.35802283 0.25044464 1 0 -0.004379 0 3.683211 0 0 -0.042276 0 3.943573 0 0 -0.039939 0 3.962466 0 0 -0.000878 -0.043716 0 3.930706 0
89
+ C C41 1 0.78485754 0.64198717 0.75044765 1 0 -0.004376 0 3.683191 0 0 -0.042308 0 3.943547 0 0 -0.039972 0 3.96244 0 0 -0.000852 -0.043744 0 3.930686 0
90
+ C C42 1 0.28485351 0.64198518 0.74955326 1 0 -0.004315 0 3.683269 0 0 -0.042249 0 3.943617 0 0 -0.039912 0 3.962511 0 0 -0.000829 -0.043686 0 3.930757 0
91
+ C C43 1 0.21514690 0.35801556 0.24955411 1 0 -0.004292 0 3.683274 0 0 -0.042231 0 3.943612 0 0 -0.039893 0 3.962505 0 0 -0.000808 -0.043666 0 3.930748 0
92
+ C C44 1 0.65927539 0.45537775 0.30073587 1 0 -0.01768 0 3.774946 0 0 -0.046438 0 4.037794 0 0 -0.045807 0 4.059578 0 0 -0.013927 -0.046768 0 4.023132 0
93
+ C C45 1 0.84073185 0.54462942 0.80073888 1 0 -0.017718 0 3.775074 0 0 -0.046474 0 4.037935 0 0 -0.045843 0 4.059721 0 0 -0.013872 -0.046812 0 4.02327 0
94
+ C C46 1 0.34072806 0.54462603 0.69926332 1 0 -0.017745 0 3.775092 0 0 -0.04651 0 4.037963 0 0 -0.045879 0 4.059746 0 0 -0.013891 -0.04685 0 4.023293 0
95
+ C C47 1 0.15927049 0.45537119 0.19926481 1 0 -0.017738 0 3.775156 0 0 -0.046491 0 4.038013 0 0 -0.045859 0 4.059797 0 0 -0.013887 -0.046834 0 4.023341 0
96
+ C C48 1 0.43881824 0.75616632 0.36602636 1 0 0.197852 0 3.69458 0 0 0.143246 0 3.95838 0 0 0.156228 0 3.972453 0 0 0.132438 0.134983 0 3.948594 0
97
+ C C49 1 0.06117874 0.24383202 0.86602556 1 0 0.197953 0 3.694557 0 0 0.143328 0 3.958359 0 0 0.1563 0 3.972421 0 0 0.132502 0.135065 0 3.948573 0
98
+ C C50 1 0.56118065 0.24383216 0.63397348 1 0 0.197958 0 3.694551 0 0 0.143347 0 3.958363 0 0 0.156329 0 3.972435 0 0 0.132479 0.135085 0 3.948581 0
99
+ C C51 1 0.93881854 0.75616963 0.13397492 1 0 0.197949 0 3.694512 0 0 0.143312 0 3.958306 0 0 0.156292 0 3.972373 0 0 0.132497 0.135049 0 3.948519 0
100
+ C C52 1 0.13123783 0.71968817 0.35110251 1 0 -0.019773 0 3.712351 0 0 -0.055414 0 3.976353 0 0 -0.054043 0 3.995423 0 0 -0.002034 -0.056282 0 3.963466 0
101
+ C C53 1 0.36876212 0.28031538 0.85110329 1 0 -0.019778 0 3.712413 0 0 -0.055407 0 3.976428 0 0 -0.054034 0 3.995496 0 0 -0.002073 -0.056275 0 3.963541 0
102
+ C C54 1 0.86876081 0.28031349 0.64889668 1 0 -0.019824 0 3.712217 0 0 -0.055459 0 3.976227 0 0 -0.054088 0 3.995293 0 0 -0.002074 -0.056326 0 3.963338 0
103
+ C C55 1 0.63123985 0.71968416 0.14889590 1 0 -0.019827 0 3.712321 0 0 -0.055467 0 3.976338 0 0 -0.054099 0 3.99541 0 0 -0.002083 -0.056334 0 3.963452 0
104
+ C C56 1 0.16841116 0.61444497 0.40123339 1 0 -0.003172 0 3.740827 0 0 -0.034189 0 4.004585 0 0 -0.032823 0 4.024856 0 0 -0.0031 -0.034907 0 3.990793 0
105
+ C C57 1 0.33158843 0.38555574 0.90123358 1 0 -0.00318 0 3.741022 0 0 -0.034201 0 4.004755 0 0 -0.03283 0 4.025027 0 0 -0.0031 -0.034918 0 3.990964 0
106
+ C C58 1 0.83158476 0.38555669 0.59876515 1 0 -0.003231 0 3.741114 0 0 -0.03426 0 4.004859 0 0 -0.032887 0 4.025129 0 0 -0.003109 -0.034979 0 3.991067 0
107
+ C C59 1 0.66841614 0.61443957 0.09876690 1 0 -0.00307 0 3.741009 0 0 -0.034101 0 4.004743 0 0 -0.032723 0 4.025019 0 0 -0.003034 -0.034841 0 3.990939 0
108
+ C C60 1 0.85826957 0.81566643 0.51139698 1 0 0.066665 0 3.518414 0 0 0.032783 0 3.856873 0 0 0.039571 0 3.860514 0 0 0.01034 0.02456 0 3.856016 0
109
+ C C61 1 0.64172791 0.18433877 0.01140574 1 0 0.066603 0 3.518468 0 0 0.032716 0 3.856904 0 0 0.039478 0 3.860579 0 0 0.010387 0.024507 0 3.856042 0
110
+ C C62 1 0.14173018 0.18433841 0.48859062 1 0 0.066586 0 3.518365 0 0 0.032726 0 3.856775 0 0 0.039494 0 3.86044 0 0 0.010412 0.02451 0 3.85591 0
111
+ C C63 1 0.35826987 0.81565653 0.98860053 1 0 0.066741 0 3.518644 0 0 0.032863 0 3.857069 0 0 0.039618 0 3.860754 0 0 0.010434 0.024655 0 3.856207 0
112
+ C C64 1 0.07142950 0.00040752 0.61348434 1 0 0.074955 0 3.495475 0 0 0.048931 0 3.834888 0 0 0.055362 0 3.835722 0 0 0.018463 0.042689 0 3.833596 0
113
+ C C65 1 0.42856578 0.99959123 0.11349191 1 0 0.075026 0 3.495122 0 0 0.048986 0 3.834548 0 0 0.055413 0 3.8354 0 0 0.01838 0.042743 0 3.833259 0
114
+ C C66 1 0.92855013 0.99959411 0.38650197 1 0 0.075037 0 3.495835 0 0 0.049026 0 3.835228 0 0 0.05545 0 3.836066 0 0 0.01843 0.042789 0 3.83393 0
115
+ C C67 1 0.57143520 0.00040937 0.88651887 1 0 0.074976 0 3.495179 0 0 0.048927 0 3.834606 0 0 0.055352 0 3.835454 0 0 0.018468 0.042686 0 3.833321 0
116
+ N N68 1 0.64271790 0.40972107 0.38529582 1 0 -0.396665 0 3.24522 0 0 -0.319655 0 3.519948 0 0 -0.339389 0 3.537877 0 0 -0.361297 -0.306146 0 3.507147 0
117
+ N N69 1 0.85728938 0.59027925 0.88529509 1 0 -0.396607 0 3.245278 0 0 -0.319582 0 3.519975 0 0 -0.339313 0 3.537903 0 0 -0.361324 -0.306075 0 3.507175 0
118
+ N N70 1 0.35728642 0.59027742 0.61470659 1 0 -0.396536 0 3.245354 0 0 -0.319514 0 3.520064 0 0 -0.339245 0 3.537994 0 0 -0.361274 -0.306006 0 3.507263 0
119
+ N N71 1 0.14271740 0.40972241 0.11470731 1 0 -0.396591 0 3.245387 0 0 -0.319572 0 3.520096 0 0 -0.339303 0 3.538024 0 0 -0.361306 -0.306065 0 3.507302 0
120
+ N N72 1 0.73244129 0.25244736 0.30590472 1 0 -0.280171 0 3.492167 0 0 -0.21332 0 3.724397 0 0 -0.229392 0 3.741238 0 0 -0.382008 -0.20254 0 3.712767 0
121
+ N N73 1 0.76756221 0.74755666 0.80590655 1 0 -0.280133 0 3.492267 0 0 -0.213173 0 3.724399 0 0 -0.229244 0 3.741244 0 0 -0.38195 -0.202405 0 3.712775 0
122
+ N N74 1 0.26756007 0.74755430 0.69409189 1 0 -0.280211 0 3.492339 0 0 -0.213287 0 3.724414 0 0 -0.229358 0 3.741258 0 0 -0.381999 -0.202524 0 3.712794 0
123
+ N N75 1 0.23244248 0.25244289 0.19409328 1 0 -0.28019 0 3.492166 0 0 -0.213223 0 3.724302 0 0 -0.229298 0 3.74115 0 0 -0.381993 -0.202456 0 3.712677 0
124
+ N N76 1 0.36075841 0.63821928 0.40999468 1 0 -0.390605 0 3.232667 0 0 -0.314361 0 3.509731 0 0 -0.333673 0 3.527047 0 0 -0.356773 -0.301142 0 3.49744 0
125
+ N N77 1 0.13924219 0.36177619 0.90999428 1 0 -0.39069 0 3.232658 0 0 -0.314461 0 3.509788 0 0 -0.333773 0 3.527106 0 0 -0.356792 -0.301243 0 3.497498 0
126
+ N N78 1 0.63924517 0.36177708 0.59000515 1 0 -0.390677 0 3.23278 0 0 -0.314439 0 3.50987 0 0 -0.333749 0 3.527183 0 0 -0.356792 -0.301221 0 3.497579 0
127
+ N N79 1 0.86075695 0.63821911 0.09000812 1 0 -0.390702 0 3.23278 0 0 -0.314479 0 3.50992 0 0 -0.33379 0 3.527231 0 0 -0.356829 -0.30126 0 3.497636 0
128
+ N N80 1 0.30381051 0.80844681 0.32964749 1 0 -0.289179 0 3.478759 0 0 -0.223365 0 3.717063 0 0 -0.239163 0 3.731133 0 0 -0.382204 -0.212882 0 3.707485 0
129
+ N N81 1 0.19618691 0.19155023 0.82964764 1 0 -0.28909 0 3.478565 0 0 -0.223241 0 3.716823 0 0 -0.239041 0 3.730899 0 0 -0.382167 -0.212757 0 3.707246 0
130
+ N N82 1 0.69618468 0.19155272 0.67035170 1 0 -0.289055 0 3.478651 0 0 -0.223248 0 3.716962 0 0 -0.239044 0 3.731034 0 0 -0.382175 -0.212766 0 3.707385 0
131
+ N N83 1 0.80381198 0.80844825 0.17035219 1 0 -0.289192 0 3.47873 0 0 -0.223328 0 3.716984 0 0 -0.239127 0 3.731059 0 0 -0.38221 -0.212845 0 3.707404 0
132
+ N N84 1 0.76702265 0.69823265 0.51843157 1 0 -0.435894 0 2.947995 0 0 -0.36843 0 3.233983 0 0 -0.387099 0 3.248522 0 0 -0.36366 -0.354837 0 3.224493 0
133
+ N N85 1 0.73297025 0.30176305 0.01843755 1 0 -0.435809 0 2.948238 0 0 -0.368347 0 3.234223 0 0 -0.387011 0 3.248765 0 0 -0.363701 -0.354753 0 3.224731 0
134
+ N N86 1 0.23297143 0.30176371 0.48156247 1 0 -0.435838 0 2.948236 0 0 -0.368381 0 3.234223 0 0 -0.387045 0 3.248761 0 0 -0.363747 -0.354792 0 3.224731 0
135
+ N N87 1 0.26702567 0.69823860 0.98156422 1 0 -0.435934 0 2.948433 0 0 -0.36848 0 3.234429 0 0 -0.38714 0 3.248971 0 0 -0.363736 -0.354886 0 3.224936 0
136
+ N N88 1 0.11975540 0.00056908 0.68571580 1 0 -0.455568 0 2.831663 0 0 -0.410851 0 3.079784 0 0 -0.424414 0 3.091225 0 0 -0.360471 -0.401024 0 3.072031 0
137
+ N N89 1 0.38024207 0.99943334 0.18572967 1 0 -0.455648 0 2.83131 0 0 -0.410914 0 3.079421 0 0 -0.424477 0 3.090869 0 0 -0.360411 -0.401079 0 3.071666 0
138
+ N N90 1 0.88024002 0.99943893 0.31427695 1 0 -0.455653 0 2.832196 0 0 -0.410926 0 3.080299 0 0 -0.424486 0 3.091742 0 0 -0.360479 -0.4011 0 3.072543 0
139
+ N N91 1 0.61975928 0.00056832 0.81428175 1 0 -0.455563 0 2.831316 0 0 -0.410824 0 3.079405 0 0 -0.424386 0 3.090853 0 0 -0.360471 -0.400992 0 3.071652 0
qmof_database/relaxed_structures/qmof-81cfe25.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbH7C7SO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.51114039
5
+ _cell_length_b 9.20802272
6
+ _cell_length_c 13.65385264
7
+ _cell_angle_alpha 102.00240995
8
+ _cell_angle_beta 90.00063960
9
+ _cell_angle_gamma 90.00054775
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbH7C7SO8
12
+ _chemical_formula_sum 'Yb4 H28 C28 S4 O32'
13
+ _cell_volume 1046.67019775
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
+ Yb Yb0 1 0.53717369 0.75661218 0.71694966 1 0 2.304552 0 1.595294 0 0 2.155088 0 2.069177 0 0 2.294315 0 1.857915 0 0 1.60931 2.123297 0 2.094987 0
49
+ Yb Yb1 1 0.03716836 0.74339349 0.78305519 1 0 2.304516 0 1.595197 0 0 2.155041 0 2.069148 0 0 2.294291 0 1.857811 0 0 1.609277 2.123249 0 2.09496 0
50
+ Yb Yb2 1 0.46282907 0.24338298 0.28305015 1 0 2.304576 0 1.595204 0 0 2.155119 0 2.069129 0 0 2.294368 0 1.857821 0 0 1.609301 2.123329 0 2.094939 0
51
+ Yb Yb3 1 0.96282617 0.25660928 0.21694465 1 0 2.304543 0 1.595161 0 0 2.155067 0 2.069081 0 0 2.294313 0 1.857774 0 0 1.609315 2.123276 0 2.094893 0
52
+ H H4 1 0.79428511 0.16849557 0.70514568 1 0 0.123396 0 0.938533 0 0 0.13537 0 0.992484 0 0 0.139128 0 0.991384 0 0 0.109992 0.133046 0 0.992747 0
53
+ H H5 1 0.29427040 0.33150805 0.79484635 1 0 0.123405 0 0.93848 0 0 0.135366 0 0.992439 0 0 0.139122 0 0.991342 0 0 0.110022 0.13304 0 0.992702 0
54
+ H H6 1 0.20572470 0.83150897 0.29485640 1 0 0.123407 0 0.938483 0 0 0.135407 0 0.992402 0 0 0.139166 0 0.991299 0 0 0.10999 0.133082 0 0.992664 0
55
+ H H7 1 0.70574176 0.66847143 0.20513398 1 0 0.123343 0 0.938646 0 0 0.135409 0 0.992481 0 0 0.139168 0 0.99138 0 0 0.110039 0.133083 0 0.992745 0
56
+ H H8 1 0.86511421 0.30709167 0.57340694 1 0 0.10558 0 0.933344 0 0 0.116601 0 0.991272 0 0 0.120231 0 0.987745 0 0 0.109803 0.114059 0 0.993415 0
57
+ H H9 1 0.36510269 0.19291380 0.92658569 1 0 0.105547 0 0.933468 0 0 0.116587 0 0.99137 0 0 0.120215 0 0.987845 0 0 0.109785 0.114048 0 0.993508 0
58
+ H H10 1 0.13488620 0.69292270 0.42659891 1 0 0.105535 0 0.933467 0 0 0.1166 0 0.991349 0 0 0.12023 0 0.987821 0 0 0.10976 0.114055 0 0.993498 0
59
+ H H11 1 0.63489772 0.80706858 0.07340063 1 0 0.105533 0 0.933443 0 0 0.116606 0 0.991327 0 0 0.120238 0 0.987794 0 0 0.109791 0.114063 0 0.993471 0
60
+ H H12 1 0.31517111 0.08790485 0.53898709 1 0 0.12613 0 0.933814 0 0 0.135621 0 0.992016 0 0 0.140323 0 0.986647 0 0 0.116447 0.132487 0 0.995315 0
61
+ H H13 1 0.81516024 0.41209664 0.96100810 1 0 0.126018 0 0.933871 0 0 0.135546 0 0.992036 0 0 0.140229 0 0.986689 0 0 0.116388 0.132413 0 0.995331 0
62
+ H H14 1 0.68483400 0.91209833 0.46101050 1 0 0.1261 0 0.93389 0 0 0.135621 0 0.992048 0 0 0.14031 0 0.986695 0 0 0.116472 0.132489 0 0.995345 0
63
+ H H15 1 0.18483195 0.58790794 0.03899772 1 0 0.12607 0 0.933815 0 0 0.135538 0 0.992044 0 0 0.140238 0 0.986672 0 0 0.116402 0.132407 0 0.99534 0
64
+ H H16 1 0.36313786 0.55430784 0.53658525 1 0 0.465272 0 0.817993 0 0 0.434864 0 0.879011 0 0 0.445919 0 0.862695 0 0 0.314014 0.427351 0 0.890133 0
65
+ H H17 1 0.86313328 0.94569606 0.96341561 1 0 0.465402 0 0.817835 0 0 0.434955 0 0.878906 0 0 0.44601 0 0.86259 0 0 0.314031 0.427442 0 0.890028 0
66
+ H H18 1 0.63686020 0.44569475 0.46341758 1 0 0.465311 0 0.817958 0 0 0.434916 0 0.87896 0 0 0.445971 0 0.862642 0 0 0.314021 0.427402 0 0.890083 0
67
+ H H19 1 0.13685656 0.05430504 0.03658947 1 0 0.465341 0 0.817918 0 0 0.434904 0 0.878975 0 0 0.445961 0 0.862656 0 0 0.314028 0.427391 0 0.890097 0
68
+ H H20 1 0.42112375 0.71019263 0.51948519 1 0 0.445882 0 0.797389 0 0 0.431701 0 0.842805 0 0 0.439645 0 0.835193 0 0 0.337362 0.426224 0 0.848952 0
69
+ H H21 1 0.92112128 0.78981339 0.98051391 1 0 0.445917 0 0.797249 0 0 0.431739 0 0.842661 0 0 0.439682 0 0.835048 0 0 0.337383 0.426262 0 0.848809 0
70
+ H H22 1 0.57887666 0.28981042 0.48051914 1 0 0.44592 0 0.797373 0 0 0.431721 0 0.84281 0 0 0.439664 0 0.835197 0 0 0.33737 0.426244 0 0.848957 0
71
+ H H23 1 0.07887326 0.21018789 0.01948817 1 0 0.445955 0 0.797235 0 0 0.431774 0 0.84265 0 0 0.439719 0 0.835033 0 0 0.337396 0.426298 0 0.848796 0
72
+ H H24 1 0.65309737 0.99418340 0.86731693 1 0 0.435384 0 0.864311 0 0 0.406609 0 0.925051 0 0 0.416508 0 0.910879 0 0 0.301078 0.399756 0 0.935074 0
73
+ H H25 1 0.15308905 0.50583001 0.63268518 1 0 0.435407 0 0.864258 0 0 0.40662 0 0.925019 0 0 0.416518 0 0.910852 0 0 0.301092 0.399767 0 0.935044 0
74
+ H H26 1 0.34689951 0.00581788 0.13268515 1 0 0.435383 0 0.864311 0 0 0.406596 0 0.92507 0 0 0.416496 0 0.910895 0 0 0.301072 0.399742 0 0.935094 0
75
+ H H27 1 0.84690548 0.49417259 0.36731765 1 0 0.43544 0 0.864227 0 0 0.406648 0 0.924989 0 0 0.41655 0 0.910825 0 0 0.301095 0.399795 0 0.935014 0
76
+ H H28 1 0.77920180 0.97755081 0.78011735 1 0 0.430131 0 0.880614 0 0 0.398252 0 0.946531 0 0 0.409993 0 0.930079 0 0 0.295395 0.389824 0 0.958766 0
77
+ H H29 1 0.27919642 0.52245585 0.71988056 1 0 0.430179 0 0.880551 0 0 0.398303 0 0.946459 0 0 0.410045 0 0.930004 0 0 0.29545 0.389874 0 0.958694 0
78
+ H H30 1 0.22079861 0.02245002 0.21988324 1 0 0.430096 0 0.880661 0 0 0.398224 0 0.946571 0 0 0.409966 0 0.930117 0 0 0.295378 0.389795 0 0.958806 0
79
+ H H31 1 0.72080164 0.47754257 0.28011926 1 0 0.430174 0 0.880556 0 0 0.398292 0 0.94647 0 0 0.410036 0 0.930013 0 0 0.295431 0.389864 0 0.958704 0
80
+ C C32 1 0.16423079 0.02934581 0.65044348 1 0 -0.214885 0 3.724744 0 0 -0.197734 0 3.970592 0 0 -0.214937 0 3.992447 0 0 -0.036358 -0.185889 0 3.954843 0
81
+ C C33 1 0.66423853 0.47068286 0.84955950 1 0 -0.214507 0 3.724733 0 0 -0.197469 0 3.970679 0 0 -0.214677 0 3.992533 0 0 -0.036182 -0.185621 0 3.954929 0
82
+ C C34 1 0.83576727 0.97066530 0.34956237 1 0 -0.214846 0 3.724692 0 0 -0.197808 0 3.970714 0 0 -0.215018 0 3.992566 0 0 -0.036424 -0.185964 0 3.954971 0
83
+ C C35 1 0.33576540 0.52932666 0.15044110 1 0 -0.21469 0 3.724723 0 0 -0.197676 0 3.970634 0 0 -0.214881 0 3.992485 0 0 -0.036279 -0.18583 0 3.954889 0
84
+ C C36 1 0.01326447 0.04725988 0.69720274 1 0 0.409833 0 3.806964 0 0 0.39064 0 4.066151 0 0 0.411981 0 4.079422 0 0 0.105321 0.376907 0 4.058133 0
85
+ C C37 1 0.51327822 0.45274886 0.80279593 1 0 0.409584 0 3.807246 0 0 0.3905 0 4.066322 0 0 0.411847 0 4.079594 0 0 0.105299 0.37676 0 4.05831 0
86
+ C C38 1 0.98672771 0.95274638 0.30279785 1 0 0.409717 0 3.807143 0 0 0.390536 0 4.066359 0 0 0.411884 0 4.079629 0 0 0.105277 0.376803 0 4.05834 0
87
+ C C39 1 0.48673159 0.54724889 0.19720166 1 0 0.409648 0 3.807394 0 0 0.390658 0 4.066312 0 0 0.412003 0 4.079584 0 0 0.105333 0.37692 0 4.058299 0
88
+ C C40 1 0.90869239 0.15190495 0.66860406 1 0 -0.188872 0 3.660088 0 0 -0.205477 0 3.91368 0 0 -0.215571 0 3.930813 0 0 -0.098724 -0.198868 0 3.900906 0
89
+ C C41 1 0.40868792 0.34810144 0.83139044 1 0 -0.188838 0 3.659982 0 0 -0.205447 0 3.913548 0 0 -0.215542 0 3.930682 0 0 -0.098748 -0.198837 0 3.900779 0
90
+ C C42 1 0.09131272 0.84810067 0.33139803 1 0 -0.188885 0 3.660007 0 0 -0.205501 0 3.913592 0 0 -0.215594 0 3.930721 0 0 -0.098686 -0.198891 0 3.900815 0
91
+ C C43 1 0.59132424 0.65188076 0.16859888 1 0 -0.188841 0 3.6603 0 0 -0.205558 0 3.913825 0 0 -0.21565 0 3.93095 0 0 -0.098775 -0.198946 0 3.901054 0
92
+ C C44 1 0.94711590 0.22807234 0.59477815 1 0 -0.000657 0 3.729936 0 0 -0.03162 0 3.988067 0 0 -0.023995 0 4.003352 0 0 -0.073891 -0.035501 0 3.976498 0
93
+ C C45 1 0.44710722 0.27192619 0.90521441 1 0 -0.000617 0 3.730168 0 0 -0.031593 0 3.988309 0 0 -0.023964 0 4.003596 0 0 -0.073849 -0.035478 0 3.976738 0
94
+ C C46 1 0.05288568 0.77193284 0.40522244 1 0 -0.000593 0 3.730156 0 0 -0.031586 0 3.98829 0 0 -0.023961 0 4.003582 0 0 -0.073863 -0.035463 0 3.97672 0
95
+ C C47 1 0.55289554 0.72806241 0.09478166 1 0 -0.000553 0 3.730222 0 0 -0.031579 0 3.988412 0 0 -0.023953 0 4.003706 0 0 -0.07389 -0.035461 0 3.976837 0
96
+ C C48 1 0.09384072 0.20295050 0.54655787 1 0 -0.180946 0 3.793402 0 0 -0.155769 0 4.053984 0 0 -0.168677 0 4.07615 0 0 -0.037485 -0.147127 0 4.038247 0
97
+ C C49 1 0.59382257 0.29704864 0.95343921 1 0 -0.180945 0 3.793357 0 0 -0.155762 0 4.053949 0 0 -0.168674 0 4.076114 0 0 -0.037516 -0.147111 0 4.038191 0
98
+ C C50 1 0.90616439 0.79705146 0.45344646 1 0 -0.180959 0 3.793446 0 0 -0.155812 0 4.05406 0 0 -0.168725 0 4.076229 0 0 -0.037483 -0.147178 0 4.038339 0
99
+ C C51 1 0.40618137 0.70295019 0.04655838 1 0 -0.180991 0 3.793498 0 0 -0.155842 0 4.054134 0 0 -0.168759 0 4.076317 0 0 -0.037474 -0.147189 0 4.038375 0
100
+ C C52 1 0.20108930 0.10699647 0.57533866 1 0 -0.019673 0 3.733667 0 0 -0.059665 0 3.986152 0 0 -0.050991 0 4.00149 0 0 -0.072146 -0.065042 0 3.974433 0
101
+ C C53 1 0.70107873 0.39300442 0.92465408 1 0 -0.019758 0 3.733636 0 0 -0.059757 0 3.986175 0 0 -0.051063 0 4.001517 0 0 -0.072193 -0.065135 0 3.974451 0
102
+ C C54 1 0.79891464 0.89300109 0.42466191 1 0 -0.019641 0 3.733638 0 0 -0.059612 0 3.986153 0 0 -0.050924 0 4.001494 0 0 -0.072179 -0.064985 0 3.974432 0
103
+ C C55 1 0.29891933 0.60699985 0.07534352 1 0 -0.019718 0 3.733566 0 0 -0.059654 0 3.986087 0 0 -0.050972 0 4.001416 0 0 -0.072185 -0.065037 0 3.974367 0
104
+ C C56 1 0.28866117 0.93235144 0.67517028 1 0 0.694929 0 3.88197 0 0 0.649902 0 4.166977 0 0 0.685827 0 4.167674 0 0 0.200761 0.624466 0 4.175071 0
105
+ C C57 1 0.78866753 0.56765527 0.82482397 1 0 0.694913 0 3.881936 0 0 0.649885 0 4.167004 0 0 0.685809 0 4.167701 0 0 0.200683 0.624449 0 4.175103 0
106
+ C C58 1 0.71133219 0.06763859 0.32481980 1 0 0.694982 0 3.881769 0 0 0.649986 0 4.166787 0 0 0.685913 0 4.167487 0 0 0.200787 0.624551 0 4.174883 0
107
+ C C59 1 0.21133170 0.43234995 0.17518036 1 0 0.695055 0 3.881824 0 0 0.65004 0 4.166852 0 0 0.685965 0 4.167551 0 0 0.200764 0.624606 0 4.174953 0
108
+ S S60 1 0.14735966 0.29692938 0.45228324 1 0 1.404694 0 5.523908 0 0 1.298749 0 6.044043 0 0 1.349258 0 6.02506 0 0 0.552761 1.264394 0 6.061911 0
109
+ S S61 1 0.64735664 0.20306980 0.04771791 1 0 1.404819 0 5.523431 0 0 1.298934 0 6.04351 0 0 1.349446 0 6.024528 0 0 0.552842 1.264574 0 6.06138 0
110
+ S S62 1 0.85263723 0.70307521 0.54772258 1 0 1.404757 0 5.523527 0 0 1.29885 0 6.043641 0 0 1.34936 0 6.024659 0 0 0.552833 1.264497 0 6.06151 0
111
+ S S63 1 0.35263672 0.79693062 0.95228492 1 0 1.40489 0 5.523435 0 0 1.298927 0 6.043611 0 0 1.349444 0 6.024624 0 0 0.552789 1.26457 0 6.061476 0
112
+ O O64 1 0.42442055 0.93350011 0.63676397 1 0 -0.672728 0 1.959287 0 0 -0.624462 0 2.189147 0 0 -0.65746 0 2.176319 0 0 -0.382071 -0.608628 0 2.196592 0
113
+ O O65 1 0.92441466 0.56650319 0.86324039 1 0 -0.672685 0 1.959316 0 0 -0.624418 0 2.189185 0 0 -0.657413 0 2.176349 0 0 -0.382043 -0.608585 0 2.19663 0
114
+ O O66 1 0.57558104 0.06649465 0.36323810 1 0 -0.672758 0 1.959094 0 0 -0.624504 0 2.18896 0 0 -0.657503 0 2.176131 0 0 -0.382092 -0.608671 0 2.196405 0
115
+ O O67 1 0.07558340 0.43350117 0.13676469 1 0 -0.672814 0 1.959267 0 0 -0.624543 0 2.189128 0 0 -0.657543 0 2.176295 0 0 -0.38209 -0.608711 0 2.196575 0
116
+ O O68 1 0.26551040 0.84288996 0.73664660 1 0 -0.875656 0 2.151773 0 0 -0.814152 0 2.415674 0 0 -0.864002 0 2.401319 0 0 -0.468878 -0.797072 0 2.424729 0
117
+ O O69 1 0.76550019 0.65712004 0.76335195 1 0 -0.875727 0 2.151714 0 0 -0.81421 0 2.41562 0 0 -0.864058 0 2.401256 0 0 -0.468902 -0.797127 0 2.424666 0
118
+ O O70 1 0.73449706 0.15710688 0.26334799 1 0 -0.87572 0 2.151685 0 0 -0.814198 0 2.415581 0 0 -0.864052 0 2.401222 0 0 -0.468879 -0.797116 0 2.424634 0
119
+ O O71 1 0.23450140 0.34287992 0.23664937 1 0 -0.875704 0 2.151729 0 0 -0.814184 0 2.415617 0 0 -0.864033 0 2.401256 0 0 -0.46888 -0.797099 0 2.424665 0
120
+ O O72 1 0.96785436 0.97073993 0.76404440 1 0 -0.750089 0 2.0876 0 0 -0.685883 0 2.330042 0 0 -0.72544 0 2.318206 0 0 -0.440997 -0.667387 0 2.334625 0
121
+ O O73 1 0.46785052 0.52926419 0.73595433 1 0 -0.750079 0 2.087614 0 0 -0.685876 0 2.329985 0 0 -0.725435 0 2.318158 0 0 -0.441071 -0.667379 0 2.334569 0
122
+ O O74 1 0.03215074 0.02926225 0.23596067 1 0 -0.749987 0 2.087709 0 0 -0.685759 0 2.330123 0 0 -0.725319 0 2.318291 0 0 -0.44095 -0.667264 0 2.334704 0
123
+ O O75 1 0.53215812 0.47073178 0.26404100 1 0 -0.750014 0 2.087683 0 0 -0.68584 0 2.330009 0 0 -0.725404 0 2.318178 0 0 -0.441022 -0.667344 0 2.334593 0
124
+ O O76 1 0.00865262 0.29535073 0.38726647 1 0 -0.769855 0 2.101055 0 0 -0.715513 0 2.387523 0 0 -0.750856 0 2.371495 0 0 -0.408256 -0.699407 0 2.395791 0
125
+ O O77 1 0.50863904 0.20465822 0.11273130 1 0 -0.769915 0 2.100871 0 0 -0.715724 0 2.387584 0 0 -0.751069 0 2.371557 0 0 -0.408297 -0.699616 0 2.395847 0
126
+ O O78 1 0.99135602 0.70464987 0.61273337 1 0 -0.769853 0 2.100932 0 0 -0.715551 0 2.387439 0 0 -0.75089 0 2.37141 0 0 -0.408233 -0.699442 0 2.395702 0
127
+ O O79 1 0.49134844 0.79535084 0.88726780 1 0 -0.769933 0 2.100964 0 0 -0.715624 0 2.387507 0 0 -0.750969 0 2.371482 0 0 -0.408254 -0.699516 0 2.395773 0
128
+ O O80 1 0.19152423 0.45021978 0.50002473 1 0 -0.68187 0 1.994431 0 0 -0.621796 0 2.23913 0 0 -0.642343 0 2.221425 0 0 -0.318288 -0.606881 0 2.250653 0
129
+ O O81 1 0.69150418 0.04977277 0.99996940 1 0 -0.681929 0 1.994236 0 0 -0.621904 0 2.23901 0 0 -0.64245 0 2.221302 0 0 -0.318323 -0.606992 0 2.250532 0
130
+ O O82 1 0.80847736 0.54978494 0.49997436 1 0 -0.681868 0 1.994337 0 0 -0.62183 0 2.239068 0 0 -0.642376 0 2.221356 0 0 -0.318263 -0.606916 0 2.25059 0
131
+ O O83 1 0.30848096 0.95022439 0.00003341 1 0 -0.681963 0 1.994251 0 0 -0.621816 0 2.238907 0 0 -0.642376 0 2.221206 0 0 -0.318316 -0.606903 0 2.250429 0
132
+ O O84 1 0.28024807 0.21214566 0.39932889 1 0 -0.760414 0 2.09118 0 0 -0.701297 0 2.37024 0 0 -0.736741 0 2.354046 0 0 -0.411348 -0.685851 0 2.380179 0
133
+ O O85 1 0.78024694 0.28786160 0.10066666 1 0 -0.76034 0 2.091207 0 0 -0.701218 0 2.370237 0 0 -0.736663 0 2.354043 0 0 -0.411286 -0.685773 0 2.380175 0
134
+ O O86 1 0.71974882 0.78786282 0.60067545 1 0 -0.760476 0 2.091172 0 0 -0.701337 0 2.370156 0 0 -0.736779 0 2.35396 0 0 -0.411423 -0.685893 0 2.380097 0
135
+ O O87 1 0.21974524 0.71214271 0.89933468 1 0 -0.760422 0 2.091134 0 0 -0.701292 0 2.370142 0 0 -0.73673 0 2.353938 0 0 -0.411268 -0.685848 0 2.380084 0
136
+ O O88 1 0.43691126 0.63711900 0.56075640 1 0 -0.902318 0 1.879858 0 0 -0.857201 0 2.079428 0 0 -0.886263 0 2.045004 0 0 -0.634509 -0.845372 0 2.098842 0
137
+ O O89 1 0.93690650 0.86288895 0.93924508 1 0 -0.902493 0 1.879651 0 0 -0.857338 0 2.079275 0 0 -0.8864 0 2.044844 0 0 -0.63455 -0.84551 0 2.09869 0
138
+ O O90 1 0.56309503 0.36287924 0.43924642 1 0 -0.902423 0 1.879841 0 0 -0.857292 0 2.079408 0 0 -0.886354 0 2.044979 0 0 -0.634534 -0.845464 0 2.098823 0
139
+ O O91 1 0.06308803 0.13711495 0.06075850 1 0 -0.902445 0 1.879703 0 0 -0.85731 0 2.079312 0 0 -0.886375 0 2.044878 0 0 -0.634545 -0.845484 0 2.098726 0
140
+ O O92 1 0.66308700 0.96886391 0.79376074 1 0 -0.927825 0 1.893847 0 0 -0.882803 0 2.095032 0 0 -0.915844 0 2.058251 0 0 -0.669285 -0.86876 0 2.11621 0
141
+ O O93 1 0.16307912 0.53114611 0.70624069 1 0 -0.927855 0 1.893754 0 0 -0.882847 0 2.094977 0 0 -0.915889 0 2.05818 0 0 -0.66935 -0.868804 0 2.116157 0
142
+ O O94 1 0.33691693 0.03113736 0.20624134 1 0 -0.927809 0 1.893887 0 0 -0.882786 0 2.095091 0 0 -0.915832 0 2.058307 0 0 -0.669269 -0.868743 0 2.116271 0
143
+ O O95 1 0.83691777 0.46885277 0.29376063 1 0 -0.927885 0 1.893685 0 0 -0.882881 0 2.09497 0 0 -0.915917 0 2.058124 0 0 -0.669339 -0.868838 0 2.116151 0
qmof_database/relaxed_structures/qmof-8281b85.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdNiH21C13N6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.21936657
5
+ _cell_length_b 11.37470396
6
+ _cell_length_c 13.62093385
7
+ _cell_angle_alpha 115.35129914
8
+ _cell_angle_beta 91.88367627
9
+ _cell_angle_gamma 106.85401303
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdNiH21C13N6
12
+ _chemical_formula_sum 'Cd2 Ni2 H42 C26 N12'
13
+ _cell_volume 951.31903478
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.00000219 0.99999882 0.99999691 1 1.248268 0.073133 0.829093 0.894512 0.076039 2.331391 0.055
35
+ Cd Cd1 1 0.00000324 0.00000383 0.49999883 1 1.264038 0.000127 0.814636 0.884987 -0.000535 2.357341 0.0
36
+ Ni Ni2 1 0.53302155 0.10406220 0.27338897 1 0.649457 0.005379 0.407513 0.138945 0.010378 3.852567 0.005
37
+ Ni Ni3 1 0.46698157 0.89594317 0.72661157 1 0.649576 0.005379 0.40746 0.13883 0.010379 3.852689 0.005
38
+ H H4 1 0.21591018 0.16830671 0.90896594 1 0.427718 0.003282 0.306709 0.292739 0.002683 0.943715 0.003
39
+ H H5 1 0.13427397 0.26448329 0.01739305 1 0.436042 0.008972 0.300237 0.281979 0.007944 0.973377 0.008
40
+ H H6 1 0.94503202 0.11531376 0.78143896 1 0.083838 0.011688 0.098394 0.067394 0.008983 1.05499 -0.001
41
+ H H7 1 0.69035125 0.22063858 0.84127819 1 0.031055 0.003341 0.091998 0.092026 0.001613 1.014622 0.003
42
+ H H8 1 0.67807178 0.12446341 0.91470449 1 0.043919 0.04876 0.089061 0.089009 0.037415 1.031247 0.03
43
+ H H9 1 0.88062704 0.33529977 0.08398857 1 0.040062 -0.000397 0.088238 0.086431 -0.001275 0.992252 0.0
44
+ H H10 1 0.89377023 0.43600555 0.01319445 1 -0.017473 0.003038 0.078219 0.062926 0.003407 1.043952 0.0
45
+ H H11 1 0.52264128 0.35586677 0.97426106 1 0.006433 0.000546 0.083017 0.071824 -0.000309 1.004313 0.0
46
+ H H12 1 0.51668836 0.26216672 0.05044348 1 0.033152 0.001346 0.088606 0.089907 0.00087 0.997767 0.0
47
+ H H13 1 0.69103632 0.48187092 0.22073173 1 -0.003863 2.2e-05 0.08649 0.078347 -0.000402 0.982924 0.0
48
+ H H14 1 0.70603982 0.57666982 0.14494209 1 -0.002477 0.006162 0.075408 0.054624 0.008643 1.031583 0.001
49
+ H H15 1 0.33409402 0.48857996 0.09702073 1 -0.033079 0.000223 0.082922 0.07232 -0.000314 1.006108 0.0
50
+ H H16 1 0.32548984 0.40138345 0.17894447 1 0.034779 0.00059 0.086006 0.084802 0.000296 1.019238 0.0
51
+ H H17 1 0.49229403 0.63068453 0.34644892 1 0.041557 0.000255 0.087347 0.086349 0.000102 0.975941 0.0
52
+ H H18 1 0.50126694 0.71536778 0.26399298 1 0.020105 9.4e-05 0.082413 0.075727 -0.00024 1.008663 0.0
53
+ H H19 1 0.12485319 0.60709812 0.20906344 1 0.031588 0.003724 0.084975 0.073515 0.004717 1.022713 0.0
54
+ H H20 1 0.12722934 0.54425230 0.30709741 1 -0.002789 0.000151 0.088808 0.083784 -0.000174 0.975286 0.0
55
+ H H21 1 0.29940635 0.84999790 0.35916684 1 0.039233 1.1e-05 0.100169 0.075888 -0.000209 0.999483 0.0
56
+ H H22 1 0.28263807 0.78847727 0.45787884 1 0.054051 0.000176 0.101431 0.07993 3.7e-05 0.994891 0.0
57
+ H H23 1 0.93415487 0.71786250 0.41753122 1 0.412857 0.000263 0.302616 0.287581 -1.4e-05 0.924893 0.0
58
+ H H24 1 0.93731196 0.75033175 0.31116408 1 0.412481 0.005341 0.289267 0.262732 0.007893 0.989682 0.001
59
+ H H25 1 0.78409066 0.83169345 0.09103055 1 0.427734 0.003282 0.306673 0.292718 0.002682 0.943774 0.003
60
+ H H26 1 0.86572931 0.73551602 0.98260831 1 0.43604 0.00897 0.300275 0.282008 0.007944 0.973359 0.008
61
+ H H27 1 0.05496778 0.88469356 0.21856147 1 0.083857 0.011678 0.098408 0.067448 0.008984 1.054899 -0.001
62
+ H H28 1 0.30964639 0.77936367 0.15872485 1 0.031008 0.00334 0.091977 0.092003 0.001613 1.014629 0.003
63
+ H H29 1 0.32192962 0.87553793 0.08529902 1 0.043877 0.04875 0.089085 0.089028 0.037406 1.031256 0.03
64
+ H H30 1 0.11937528 0.66470054 0.91601313 1 0.040121 -0.000397 0.088248 0.086505 -0.001275 0.99215 0.0
65
+ H H31 1 0.10623494 0.56399487 0.98680954 1 -0.01773 0.003039 0.07822 0.062936 0.003406 1.043998 0.0
66
+ H H32 1 0.47736243 0.64413354 0.02573919 1 0.006418 0.000546 0.083022 0.071834 -0.000309 1.004391 0.0
67
+ H H33 1 0.48331164 0.73783146 0.94955597 1 0.033148 0.001346 0.088596 0.089896 0.00087 0.997806 0.0
68
+ H H34 1 0.30895855 0.51812818 0.77926943 1 -0.003952 2.2e-05 0.086454 0.078284 -0.000402 0.982824 0.0
69
+ H H35 1 0.29395461 0.42332826 0.85505945 1 -0.002538 0.006162 0.075392 0.054589 0.008644 1.031523 0.001
70
+ H H36 1 0.66589955 0.51141298 0.90297827 1 -0.033079 0.000223 0.082911 0.072302 -0.000314 1.006156 0.0
71
+ H H37 1 0.67450789 0.59861266 0.82105570 1 0.034759 0.00059 0.08603 0.084848 0.000296 1.019206 0.0
72
+ H H38 1 0.50769711 0.36931241 0.65354997 1 0.041302 0.000255 0.087385 0.086383 0.000102 0.975886 0.0
73
+ H H39 1 0.49872889 0.28462720 0.73600383 1 0.020153 9.4e-05 0.082389 0.075705 -0.000239 1.008675 0.0
74
+ H H40 1 0.87514253 0.39289986 0.79093147 1 0.031679 0.003724 0.08496 0.073506 0.004716 1.022664 0.0
75
+ H H41 1 0.87276496 0.45574875 0.69290075 1 -0.003158 0.000151 0.08882 0.083796 -0.000174 0.97529 0.0
76
+ H H42 1 0.70059445 0.15000221 0.64082743 1 0.039291 1.1e-05 0.100195 0.075896 -0.000209 0.999589 0.0
77
+ H H43 1 0.71736838 0.21152303 0.54211778 1 0.054056 0.000176 0.101465 0.079999 3.7e-05 0.994885 0.0
78
+ H H44 1 0.06585392 0.28214309 0.58247314 1 0.412721 0.000263 0.30267 0.287678 -1.4e-05 0.924811 0.0
79
+ H H45 1 0.06268435 0.24966431 0.68883532 1 0.41249 0.005341 0.289276 0.262744 0.007892 0.989701 0.001
80
+ C C46 1 0.69472148 0.03557763 0.32449850 1 0.798311 0.000307 0.016249 0.039257 -3.1e-05 3.832164 0.0
81
+ C C47 1 0.67570399 0.09304275 0.16276742 1 0.805659 0.005617 0.026189 0.059079 0.006259 3.815718 0.004
82
+ C C48 1 0.38226980 0.11053486 0.38083616 1 0.79641 0.00161 0.017941 0.036977 0.001201 3.847813 0.0
83
+ C C49 1 0.35808550 0.15004997 0.20829318 1 0.803726 0.007431 0.023843 0.062331 0.008404 3.814449 0.004
84
+ C C50 1 0.95443906 0.18551608 0.86794813 1 0.281073 0.675904 -0.021016 0.038011 0.700402 3.643655 0.387
85
+ C C51 1 0.77453793 0.21434896 0.90662139 1 -0.017288 0.008751 -0.17168 -0.207369 0.01239 4.041306 -0.011
86
+ C C52 1 0.80255528 0.34220915 0.01681046 1 -0.015297 0.015679 -0.169719 -0.138874 0.016452 3.942597 0.012
87
+ C C53 1 0.60373307 0.35505910 0.04413253 1 -0.036272 0.001304 -0.168554 -0.145124 0.000757 3.937669 0.0
88
+ C C54 1 0.61497353 0.48328115 0.14984169 1 0.000481 0.003401 -0.169462 -0.13942 0.003821 3.959112 0.003
89
+ C C55 1 0.41182564 0.49288053 0.17044435 1 0.0026 0.000969 -0.170774 -0.155052 0.00058 3.956409 0.0
90
+ C C56 1 0.41507296 0.62316456 0.27168892 1 -0.037331 0.000326 -0.167075 -0.137076 -0.000116 3.940761 0.0
91
+ C C57 1 0.20801458 0.62770164 0.28753648 1 -0.0304 0.00222 -0.169838 -0.179162 0.002718 3.961326 0.002
92
+ C C58 1 0.21117940 0.76714821 0.37682390 1 0.301998 0.000228 -0.078034 0.019843 0.000572 3.915228 0.0
93
+ C C59 1 0.30528090 0.96441961 0.67550213 1 0.798027 0.000307 0.016099 0.03909 -3.1e-05 3.831728 0.0
94
+ C C60 1 0.32429922 0.90695648 0.83723025 1 0.805352 0.005619 0.026215 0.059217 0.006261 3.815699 0.004
95
+ C C61 1 0.61773517 0.88947158 0.61916477 1 0.795896 0.00161 0.01803 0.037135 0.001201 3.847791 0.0
96
+ C C62 1 0.64192374 0.84995353 0.79170753 1 0.803984 0.007432 0.023906 0.062472 0.008406 3.814517 0.004
97
+ C C63 1 0.04555852 0.81448611 0.13205195 1 0.281268 0.675918 -0.021051 0.037919 0.700417 3.643586 0.387
98
+ C C64 1 0.22546857 0.78565454 0.09338296 1 -0.01738 0.008758 -0.171673 -0.207343 0.01239 4.041258 -0.011
99
+ C C65 1 0.19744569 0.65779117 0.98319342 1 -0.015351 0.015677 -0.169707 -0.138934 0.01645 3.942647 0.012
100
+ C C66 1 0.39626970 0.64494224 0.95586954 1 -0.036277 0.001304 -0.168573 -0.14516 0.000757 3.937778 0.0
101
+ C C67 1 0.38502651 0.51671707 0.85015999 1 0.000622 0.0034 -0.169427 -0.139305 0.003821 3.958888 0.003
102
+ C C68 1 0.58816651 0.50711235 0.82955314 1 0.002615 0.000968 -0.170751 -0.155044 0.00058 3.956542 0.0
103
+ C C69 1 0.58492240 0.37683249 0.72831080 1 -0.037137 0.000326 -0.167124 -0.137164 -0.000116 3.940803 0.0
104
+ C C70 1 0.79198212 0.37229537 0.71245958 1 -0.030183 0.00222 -0.169803 -0.179125 0.002718 3.961303 0.002
105
+ C C71 1 0.78881677 0.23285080 0.62317137 1 0.301985 0.000226 -0.078115 0.01975 0.000572 3.91535 0.0
106
+ N N72 1 0.79483422 0.98562399 0.35144010 1 -1.35088 0.000577 -0.371733 -0.377841 -0.000484 3.197905 0.0
107
+ N N73 1 0.76493083 0.08041593 0.09060171 1 -1.3326 0.012901 -0.372299 -0.369171 0.011705 3.244471 0.009
108
+ N N74 1 0.27907445 0.11026074 0.44557367 1 -1.3422 0.001144 -0.371751 -0.37831 0.000682 3.208967 0.001
109
+ N N75 1 0.23801086 0.16403864 0.15794089 1 -1.345478 0.006409 -0.381234 -0.393765 0.004528 3.202875 0.003
110
+ N N76 1 0.09312013 0.18140361 0.94064630 1 -1.169093 0.112181 -0.601021 -0.547858 0.096499 3.472893 0.054
111
+ N N77 1 0.01447674 0.78099772 0.38744465 1 -1.108055 0.003442 -0.621739 -0.564971 0.003856 3.359508 0.003
112
+ N N78 1 0.20515349 0.01437789 0.64855604 1 -1.350648 0.000578 -0.371607 -0.377729 -0.000484 3.197319 0.0
113
+ N N79 1 0.23507024 0.91957514 0.90939603 1 -1.332445 0.0129 -0.372307 -0.369279 0.011704 3.244501 0.009
114
+ N N80 1 0.72092632 0.88974560 0.55442716 1 -1.341669 0.001144 -0.371826 -0.378421 0.000682 3.209025 0.001
115
+ N N81 1 0.76199743 0.83596585 0.84206015 1 -1.345719 0.00641 -0.381252 -0.393864 0.004528 3.203074 0.003
116
+ N N82 1 0.90687888 0.81859552 0.05935126 1 -1.169152 0.11219 -0.601031 -0.547873 0.096506 3.472974 0.054
117
+ N N83 1 0.98552554 0.21900253 0.61255408 1 -1.107881 0.003443 -0.621782 -0.565063 0.003856 3.359436 0.003
qmof_database/relaxed_structures/qmof-84c5c07.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Li2H3C7NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.39514595
5
+ _cell_length_b 8.39513447
6
+ _cell_length_c 11.20841452
7
+ _cell_angle_alpha 77.71530516
8
+ _cell_angle_beta 77.71539886
9
+ _cell_angle_gamma 81.68986520
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Li2H3C7NO4
12
+ _chemical_formula_sum 'Li8 H12 C28 N4 O16'
13
+ _cell_volume 750.10226330
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.45133942 0.58950857 0.12436419 1 0 0.866038 0 0.386034 0 0 0.827112 0 0.490789 0 0 0.837476 0 0.472254 0 0 0.523541 0.819573 0 0.5042 0
49
+ Li Li1 1 0.41049153 0.54866121 0.37563588 1 0 0.866043 0 0.386021 0 0 0.827113 0 0.490786 0 0 0.837476 0 0.472252 0 0 0.523544 0.819574 0 0.504197 0
50
+ Li Li2 1 0.54866190 0.41049100 0.87563567 1 0 0.866053 0 0.386003 0 0 0.827115 0 0.490775 0 0 0.837479 0 0.472239 0 0 0.523533 0.819574 0 0.50419 0
51
+ Li Li3 1 0.58950980 0.45133836 0.62436398 1 0 0.866047 0 0.386015 0 0 0.8271 0 0.490806 0 0 0.837467 0 0.472265 0 0 0.523525 0.819559 0 0.504221 0
52
+ Li Li4 1 0.95533645 0.34670917 0.52681093 1 0 0.842899 0 0.430278 0 0 0.79112 0 0.554621 0 0 0.802135 0 0.536092 0 0 0.539921 0.78324 0 0.567795 0
53
+ Li Li5 1 0.65329074 0.04466523 0.97318887 1 0 0.842891 0 0.430304 0 0 0.791127 0 0.554615 0 0 0.802139 0 0.536091 0 0 0.539924 0.783248 0 0.567789 0
54
+ Li Li6 1 0.04466108 0.65329163 0.47319023 1 0 0.842884 0 0.430315 0 0 0.791133 0 0.55461 0 0 0.802146 0 0.536084 0 0 0.539917 0.783253 0 0.567784 0
55
+ Li Li7 1 0.34671032 0.95533680 0.02681065 1 0 0.842888 0 0.4303 0 0 0.791127 0 0.55461 0 0 0.802141 0 0.536084 0 0 0.539921 0.783248 0 0.567784 0
56
+ H H8 1 0.84596213 0.47317469 0.20984242 1 0 0.120826 0 0.926707 0 0 0.130051 0 0.989546 0 0 0.133926 0 0.98583 0 0 0.126576 0.127175 0 0.992297 0
57
+ H H9 1 0.52682534 0.15403856 0.29015701 1 0 0.120813 0 0.926713 0 0 0.130041 0 0.989549 0 0 0.133916 0 0.985834 0 0 0.126573 0.127164 0 0.992303 0
58
+ H H10 1 0.15403785 0.52682611 0.79015746 1 0 0.1208 0 0.926736 0 0 0.130054 0 0.989537 0 0 0.13393 0 0.985823 0 0 0.126585 0.127175 0 0.992295 0
59
+ H H11 1 0.47317477 0.84596102 0.70984215 1 0 0.120825 0 0.926711 0 0 0.130051 0 0.989549 0 0 0.133926 0 0.985834 0 0 0.126571 0.127173 0 0.992303 0
60
+ H H12 1 0.33144840 0.21186936 0.16419060 1 0 0.089137 0 0.94446 0 0 0.094817 0 1.013798 0 0 0.098694 0 1.009075 0 0 0.137006 0.09195 0 1.017245 0
61
+ H H13 1 0.78813093 0.66855126 0.33580882 1 0 0.08913 0 0.944453 0 0 0.094808 0 1.01379 0 0 0.098685 0 1.009066 0 0 0.136998 0.091939 0 1.017239 0
62
+ H H14 1 0.66855158 0.78813144 0.83580928 1 0 0.089128 0 0.944455 0 0 0.094808 0 1.013788 0 0 0.098685 0 1.009065 0 0 0.137006 0.09194 0 1.017235 0
63
+ H H15 1 0.21187039 0.33144832 0.66419104 1 0 0.089131 0 0.944464 0 0 0.094809 0 1.013805 0 0 0.098685 0 1.009083 0 0 0.137001 0.091942 0 1.017254 0
64
+ H H16 1 0.99853897 0.12773722 0.96485478 1 0 0.071712 0 0.953429 0 0 0.077553 0 1.023407 0 0 0.080837 0 1.019863 0 0 0.124558 0.075095 0 1.026071 0
65
+ H H17 1 0.87226345 0.00146253 0.53514417 1 0 0.071715 0 0.953439 0 0 0.07756 0 1.023412 0 0 0.080843 0 1.01987 0 0 0.124563 0.0751 0 1.026079 0
66
+ H H18 1 0.00146101 0.87226358 0.03514511 1 0 0.071769 0 0.953414 0 0 0.077604 0 1.023385 0 0 0.080888 0 1.019842 0 0 0.124583 0.07513 0 1.026067 0
67
+ H H19 1 0.12773653 0.99853828 0.46485482 1 0 0.07171 0 0.953442 0 0 0.077554 0 1.023417 0 0 0.080838 0 1.019874 0 0 0.124558 0.075095 0 1.026083 0
68
+ C C20 1 0.14737439 0.44771074 0.28234070 1 0 0.729538 0 3.892237 0 0 0.681074 0 4.185969 0 0 0.714859 0 4.175957 0 0 0.249114 0.658205 0 4.192225 0
69
+ C C21 1 0.55228815 0.85262574 0.21765867 1 0 0.729635 0 3.892272 0 0 0.681122 0 4.186072 0 0 0.714908 0 4.176059 0 0 0.249146 0.658249 0 4.192327 0
70
+ C C22 1 0.85262707 0.55228761 0.71765845 1 0 0.72957 0 3.892394 0 0 0.681084 0 4.186145 0 0 0.71487 0 4.17613 0 0 0.249119 0.658212 0 4.192398 0
71
+ C C23 1 0.44771099 0.14737138 0.78234192 1 0 0.729504 0 3.892459 0 0 0.681079 0 4.186105 0 0 0.714864 0 4.176094 0 0 0.249176 0.658208 0 4.19236 0
72
+ C C24 1 0.74041187 0.34279880 0.04143739 1 0 0.705803 0 3.937738 0 0 0.656979 0 4.235194 0 0 0.689607 0 4.227573 0 0 0.231062 0.635014 0 4.239668 0
73
+ C C25 1 0.65720219 0.25958819 0.45856201 1 0 0.705858 0 3.937627 0 0 0.657014 0 4.235132 0 0 0.689643 0 4.227511 0 0 0.231099 0.635049 0 4.239608 0
74
+ C C26 1 0.25958946 0.65720078 0.95856248 1 0 0.705889 0 3.937572 0 0 0.657065 0 4.235027 0 0 0.689693 0 4.227407 0 0 0.231106 0.635099 0 4.239503 0
75
+ C C27 1 0.34279914 0.74041139 0.54143785 1 0 0.705868 0 3.937626 0 0 0.657045 0 4.2351 0 0 0.689676 0 4.227477 0 0 0.2311 0.63508 0 4.239573 0
76
+ C C28 1 0.93924010 0.38536626 0.16909654 1 0 -0.005377 0 3.645687 0 0 -0.04653 0 3.892749 0 0 -0.039869 0 3.910243 0 0 -0.043085 -0.050383 0 3.880781 0
77
+ C C29 1 0.61463366 0.06075997 0.33090399 1 0 -0.005317 0 3.645711 0 0 -0.046467 0 3.892774 0 0 -0.039806 0 3.91027 0 0 -0.043054 -0.05032 0 3.880803 0
78
+ C C30 1 0.06076001 0.61463331 0.83090441 1 0 -0.005294 0 3.64571 0 0 -0.046475 0 3.89276 0 0 -0.039817 0 3.910258 0 0 -0.043083 -0.050328 0 3.880788 0
79
+ C C31 1 0.38536523 0.93923960 0.66909715 1 0 -0.005364 0 3.645733 0 0 -0.046515 0 3.8928 0 0 -0.039855 0 3.910298 0 0 -0.043063 -0.050369 0 3.880829 0
80
+ C C32 1 0.09609578 0.35604393 0.19755893 1 0 -0.122097 0 3.720323 0 0 -0.094763 0 3.956914 0 0 -0.108091 0 3.980646 0 0 0.000906 -0.086481 0 3.941177 0
81
+ C C33 1 0.64395598 0.90390364 0.30244131 1 0 -0.122124 0 3.720356 0 0 -0.094763 0 3.95694 0 0 -0.108093 0 3.980673 0 0 0.000921 -0.08648 0 3.941202 0
82
+ C C34 1 0.90390311 0.64395564 0.80244132 1 0 -0.12218 0 3.720361 0 0 -0.094819 0 3.956935 0 0 -0.108148 0 3.980666 0 0 0.00091 -0.086537 0 3.941196 0
83
+ C C35 1 0.35604181 0.09609470 0.69756109 1 0 -0.1221 0 3.720322 0 0 -0.09476 0 3.956875 0 0 -0.108088 0 3.980607 0 0 0.000902 -0.086479 0 3.941138 0
84
+ C C36 1 0.20824657 0.23915658 0.14324955 1 0 0.148185 0 3.667682 0 0 0.108639 0 3.924919 0 0 0.118556 0 3.938019 0 0 0.079728 0.102414 0 3.916039 0
85
+ C C37 1 0.76084326 0.79175355 0.35674981 1 0 0.148191 0 3.667727 0 0 0.108648 0 3.924957 0 0 0.118565 0 3.938057 0 0 0.079711 0.102422 0 3.916079 0
86
+ C C38 1 0.79175231 0.76084300 0.85675070 1 0 0.148234 0 3.667681 0 0 0.108683 0 3.924914 0 0 0.118601 0 3.938012 0 0 0.079716 0.102458 0 3.916035 0
87
+ C C39 1 0.23915563 0.20824603 0.64325044 1 0 0.148178 0 3.667688 0 0 0.108628 0 3.924918 0 0 0.118546 0 3.938017 0 0 0.079706 0.102402 0 3.916039 0
88
+ C C40 1 0.02368281 0.19009482 0.03383308 1 0 0.134062 0 3.69874 0 0 0.097059 0 3.953904 0 0 0.105382 0 3.969514 0 0 0.066022 0.091908 0 3.943257 0
89
+ C C41 1 0.80990647 0.97631770 0.46616592 1 0 0.134076 0 3.698764 0 0 0.097073 0 3.953949 0 0 0.105397 0 3.96956 0 0 0.066024 0.091921 0 3.943303 0
90
+ C C42 1 0.97631582 0.80990721 0.96616682 1 0 0.134004 0 3.698762 0 0 0.097012 0 3.953915 0 0 0.105335 0 3.969525 0 0 0.066009 0.091872 0 3.943273 0
91
+ C C43 1 0.19009473 0.02368310 0.53383377 1 0 0.13405 0 3.698749 0 0 0.09705 0 3.953933 0 0 0.105373 0 3.969544 0 0 0.066018 0.091899 0 3.943285 0
92
+ C C44 1 0.90290399 0.30363441 0.08331748 1 0 -0.123657 0 3.733091 0 0 -0.095909 0 3.968176 0 0 -0.109697 0 3.994246 0 0 -0.007713 -0.087284 0 3.950753 0
93
+ C C45 1 0.69636491 0.09709700 0.41668213 1 0 -0.123646 0 3.733089 0 0 -0.09592 0 3.968227 0 0 -0.109709 0 3.994297 0 0 -0.007718 -0.087294 0 3.950805 0
94
+ C C46 1 0.09709612 0.69636516 0.91668257 1 0 -0.123672 0 3.733116 0 0 -0.095925 0 3.968206 0 0 -0.109714 0 3.99428 0 0 -0.007721 -0.087298 0 3.950778 0
95
+ C C47 1 0.30363520 0.90290257 0.58331792 1 0 -0.123634 0 3.733108 0 0 -0.095917 0 3.968243 0 0 -0.109708 0 3.994316 0 0 -0.00772 -0.087291 0 3.950818 0
96
+ N N48 1 0.17255112 0.15358674 0.06536866 1 0 -0.393934 0 3.139306 0 0 -0.34539 0 3.413901 0 0 -0.357332 0 3.424674 0 0 -0.371002 -0.337641 0 3.406583 0
97
+ N N49 1 0.84641390 0.82744921 0.43463056 1 0 -0.393967 0 3.139358 0 0 -0.345423 0 3.413956 0 0 -0.357363 0 3.424726 0 0 -0.371012 -0.337673 0 3.406638 0
98
+ N N50 1 0.82744764 0.84641406 0.93463141 1 0 -0.393944 0 3.139332 0 0 -0.345403 0 3.413927 0 0 -0.357343 0 3.424698 0 0 -0.371005 -0.337654 0 3.406603 0
99
+ N N51 1 0.15358730 0.17255159 0.56536913 1 0 -0.393919 0 3.139321 0 0 -0.345366 0 3.413914 0 0 -0.357307 0 3.424685 0 0 -0.370988 -0.337618 0 3.406596 0
100
+ O O52 1 0.03785612 0.49190018 0.37039641 1 0 -0.794144 0 1.996858 0 0 -0.744667 0 2.246422 0 0 -0.76689 0 2.23108 0 0 -0.428516 -0.729067 0 2.256498 0
101
+ O O53 1 0.50810176 0.96214512 0.12960223 1 0 -0.794169 0 1.996866 0 0 -0.744688 0 2.246458 0 0 -0.76691 0 2.231113 0 0 -0.428533 -0.729106 0 2.25658 0
102
+ O O54 1 0.96214373 0.50810185 0.62960241 1 0 -0.794101 0 1.996974 0 0 -0.744629 0 2.246554 0 0 -0.766852 0 2.231209 0 0 -0.428496 -0.729037 0 2.256647 0
103
+ O O55 1 0.49189956 0.03785445 0.87039852 1 0 -0.794089 0 1.997038 0 0 -0.744632 0 2.246574 0 0 -0.766853 0 2.231233 0 0 -0.428534 -0.72903 0 2.256649 0
104
+ O O56 1 0.64818477 0.46340533 0.07494471 1 0 -0.710186 0 1.956022 0 0 -0.670837 0 2.198603 0 0 -0.691473 0 2.186002 0 0 -0.37567 -0.656511 0 2.206858 0
105
+ O O57 1 0.53659529 0.35181602 0.42505542 1 0 -0.71021 0 1.956015 0 0 -0.670852 0 2.198624 0 0 -0.69148 0 2.186005 0 0 -0.375679 -0.656527 0 2.206881 0
106
+ O O58 1 0.35181521 0.53659547 0.92505517 1 0 -0.710194 0 1.956025 0 0 -0.670849 0 2.198624 0 0 -0.69148 0 2.18601 0 0 -0.375668 -0.656524 0 2.20688 0
107
+ O O59 1 0.46340482 0.64818355 0.57494464 1 0 -0.710197 0 1.956029 0 0 -0.67084 0 2.198633 0 0 -0.691471 0 2.186012 0 0 -0.375661 -0.656515 0 2.206889 0
108
+ O O60 1 0.29597398 0.47478150 0.26151739 1 0 -0.748104 0 1.985775 0 0 -0.704553 0 2.230505 0 0 -0.725518 0 2.215718 0 0 -0.402527 -0.69 0 2.240426 0
109
+ O O61 1 0.52522100 0.70402579 0.23847974 1 0 -0.748166 0 1.985852 0 0 -0.70458 0 2.230575 0 0 -0.725546 0 2.215786 0 0 -0.402547 -0.690024 0 2.240497 0
110
+ O O62 1 0.70402588 0.52522053 0.73847963 1 0 -0.74817 0 1.98583 0 0 -0.70459 0 2.230536 0 0 -0.725555 0 2.215745 0 0 -0.40255 -0.690034 0 2.240456 0
111
+ O O63 1 0.47477937 0.29597134 0.76151887 1 0 -0.748143 0 1.985826 0 0 -0.704596 0 2.23052 0 0 -0.725563 0 2.215733 0 0 -0.402564 -0.69004 0 2.24044 0
112
+ O O64 1 0.70808194 0.25516310 0.97059484 1 0 -0.810702 0 1.953244 0 0 -0.761767 0 2.195612 0 0 -0.782619 0 2.179203 0 0 -0.44992 -0.747208 0 2.206513 0
113
+ O O65 1 0.74483754 0.29191733 0.52940515 1 0 -0.810747 0 1.953143 0 0 -0.761795 0 2.195528 0 0 -0.78265 0 2.17912 0 0 -0.449944 -0.747235 0 2.206429 0
114
+ O O66 1 0.29191790 0.74483893 0.02940487 1 0 -0.810775 0 1.953085 0 0 -0.761853 0 2.195479 0 0 -0.782699 0 2.179053 0 0 -0.449962 -0.747293 0 2.206379 0
115
+ O O67 1 0.25516270 0.70808102 0.47059508 1 0 -0.810761 0 1.953116 0 0 -0.761839 0 2.195505 0 0 -0.782688 0 2.179081 0 0 -0.44996 -0.747282 0 2.206407 0
qmof_database/relaxed_structures/qmof-8f407b6.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C16N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.14799317
5
+ _cell_length_b 9.51959773
6
+ _cell_length_c 10.53317950
7
+ _cell_angle_alpha 117.19304944
8
+ _cell_angle_beta 89.85805727
9
+ _cell_angle_gamma 90.22207589
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C16N2O7
12
+ _chemical_formula_sum 'Cd2 H28 C32 N4 O14'
13
+ _cell_volume 815.89206035
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 0.74977166 0.08179819 0.33617103 1 0 1.12986 0 1.648233 0 0 0.93121 0 2.09334 0 0 0.990695 0 2.03918 0 0 0.766081 0.89104 0 2.127837 0
49
+ Cd Cd1 1 0.25024049 0.91820055 0.66382787 1 0 1.129814 0 1.648182 0 0 0.931168 0 2.093277 0 0 0.990658 0 2.039114 0 0 0.766069 0.890993 0 2.127774 0
50
+ H H2 1 0.23922184 0.04793401 0.18742918 1 0 0.11275 0 0.92987 0 0 0.128591 0 0.987729 0 0 0.131198 0 0.986521 0 0 0.104329 0.126428 0 0.98912 0
51
+ H H3 1 0.76078911 0.95206484 0.81257450 1 0 0.112682 0 0.929923 0 0 0.128483 0 0.987768 0 0 0.131089 0 0.98656 0 0 0.104266 0.126317 0 0.989157 0
52
+ H H4 1 0.34496715 0.94961257 0.02962558 1 0 0.144885 0 0.928381 0 0 0.156484 0 0.988375 0 0 0.160085 0 0.985672 0 0 0.109945 0.153653 0 0.990812 0
53
+ H H5 1 0.65504330 0.05039332 0.97037146 1 0 0.14489 0 0.928381 0 0 0.156444 0 0.988376 0 0 0.160047 0 0.98567 0 0 0.109944 0.153612 0 0.990814 0
54
+ H H6 1 0.38430214 0.44053039 0.99746473 1 0 0.402204 0 0.88669 0 0 0.369721 0 0.967716 0 0 0.382992 0 0.952844 0 0 0.307063 0.360426 0 0.978085 0
55
+ H H7 1 0.61568383 0.55946864 0.00253103 1 0 0.402141 0 0.886741 0 0 0.369684 0 0.967741 0 0 0.38296 0 0.95286 0 0 0.30701 0.360385 0 0.978107 0
56
+ H H8 1 0.08207334 0.65714667 0.11449809 1 0 0.125818 0 0.952257 0 0 0.134314 0 1.016951 0 0 0.137814 0 1.014611 0 0 0.11379 0.131322 0 1.019079 0
57
+ H H9 1 0.91791359 0.34287003 0.88550297 1 0 0.125788 0 0.952414 0 0 0.134262 0 1.017138 0 0 0.137761 0 1.014801 0 0 0.113733 0.13127 0 1.019262 0
58
+ H H10 1 0.84353997 0.97955668 0.54378785 1 0 0.418633 0 0.887484 0 0 0.386742 0 0.953432 0 0 0.398146 0 0.936992 0 0 0.280781 0.378616 0 0.965148 0
59
+ H H11 1 0.15646221 0.02044389 0.45622018 1 0 0.418585 0 0.887539 0 0 0.38666 0 0.953552 0 0 0.398065 0 0.937111 0 0 0.280735 0.378532 0 0.965272 0
60
+ H H12 1 0.67115754 0.97943942 0.54695557 1 0 0.420983 0 0.887832 0 0 0.387539 0 0.956726 0 0 0.39897 0 0.940258 0 0 0.281762 0.37912 0 0.968986 0
61
+ H H13 1 0.32884678 0.02055743 0.45304529 1 0 0.42099 0 0.887826 0 0 0.387528 0 0.956747 0 0 0.398964 0 0.940271 0 0 0.281748 0.379109 0 0.969009 0
62
+ H H14 1 0.97286820 0.17501115 0.13705388 1 0 0.08165 0 0.929184 0 0 0.090683 0 0.991589 0 0 0.09296 0 0.990199 0 0 0.117403 0.088853 0 0.993073 0
63
+ H H15 1 0.02713634 0.82500569 0.86294371 1 0 0.081624 0 0.929219 0 0 0.090661 0 0.991616 0 0 0.092937 0 0.990227 0 0 0.117418 0.088832 0 0.993097 0
64
+ H H16 1 0.09236850 0.40918007 0.13314200 1 0 0.117463 0 0.946997 0 0 0.126058 0 1.007795 0 0 0.129791 0 1.005997 0 0 0.110448 0.123263 0 1.009158 0
65
+ H H17 1 0.90763711 0.59084275 0.86687228 1 0 0.117444 0 0.94704 0 0 0.126043 0 1.007837 0 0 0.129778 0 1.00603 0 0 0.110462 0.123247 0 1.0092 0
66
+ H H18 1 0.02591223 0.68177146 0.32945736 1 0 0.096608 0 0.944108 0 0 0.111226 0 0.999 0 0 0.113069 0 0.99804 0 0 0.11027 0.109815 0 0.999872 0
67
+ H H19 1 0.97409194 0.31824675 0.67055882 1 0 0.096583 0 0.944146 0 0 0.11121 0 0.999014 0 0 0.113058 0 0.998059 0 0 0.110223 0.109797 0 0.999894 0
68
+ H H20 1 0.84544991 0.70458805 0.50991908 1 0 0.115598 0 0.959749 0 0 0.124398 0 1.02251 0 0 0.128291 0 1.020154 0 0 0.109787 0.121618 0 1.024629 0
69
+ H H21 1 0.15454092 0.29542378 0.49008955 1 0 0.115527 0 0.959906 0 0 0.124403 0 1.022588 0 0 0.128298 0 1.020226 0 0 0.109724 0.121616 0 1.024724 0
70
+ H H22 1 0.67467285 0.71048802 0.63121047 1 0 0.104407 0 0.965486 0 0 0.115984 0 1.025046 0 0 0.118495 0 1.024709 0 0 0.10892 0.114116 0 1.025686 0
71
+ H H23 1 0.32528896 0.28951003 0.36878546 1 0 0.104409 0 0.965419 0 0 0.115972 0 1.025049 0 0 0.118448 0 1.024752 0 0 0.108928 0.114123 0 1.025669 0
72
+ H H24 1 0.48422762 0.70742923 0.79635469 1 0 0.113476 0 0.95194 0 0 0.122714 0 1.010583 0 0 0.125492 0 1.008973 0 0 0.111422 0.120643 0 1.012026 0
73
+ H H25 1 0.51574123 0.29253891 0.20363584 1 0 0.113464 0 0.951966 0 0 0.122631 0 1.010684 0 0 0.125409 0 1.009076 0 0 0.111444 0.12057 0 1.012132 0
74
+ H H26 1 0.40228585 0.44253480 0.77658342 1 0 0.102326 0 0.961 0 0 0.113674 0 1.018019 0 0 0.116144 0 1.018325 0 0 0.108044 0.111585 0 1.018305 0
75
+ H H27 1 0.59771846 0.55742067 0.22340252 1 0 0.102328 0 0.961043 0 0 0.113674 0 1.018063 0 0 0.116143 0 1.01837 0 0 0.108046 0.111584 0 1.018349 0
76
+ H H28 1 0.52994807 0.20014361 0.60396532 1 0 0.095852 0 0.969494 0 0 0.102479 0 1.034181 0 0 0.105387 0 1.031764 0 0 0.118311 0.100513 0 1.035587 0
77
+ H H29 1 0.47007568 0.79982248 0.39601384 1 0 0.095879 0 0.969414 0 0 0.102511 0 1.034044 0 0 0.105422 0 1.031626 0 0 0.118258 0.100544 0 1.03545 0
78
+ C C30 1 0.46142539 0.00137861 0.22193981 1 0 0.700591 0 3.857333 0 0 0.646549 0 4.168004 0 0 0.680435 0 4.161511 0 0 0.20193 0.624223 0 4.170573 0
79
+ C C31 1 0.53857676 0.99862198 0.77807013 1 0 0.700579 0 3.857113 0 0 0.6465 0 4.167761 0 0 0.680382 0 4.161278 0 0 0.201906 0.624171 0 4.170332 0
80
+ C C32 1 0.32063287 0.95434574 0.13391364 1 0 -0.295255 0 3.683204 0 0 -0.338809 0 3.927607 0 0 -0.344451 0 3.93493 0 0 -0.162501 -0.334821 0 3.922492 0
81
+ C C33 1 0.67937355 0.04564861 0.86608433 1 0 -0.295218 0 3.683172 0 0 -0.338558 0 3.927318 0 0 -0.344198 0 3.93463 0 0 -0.162433 -0.334567 0 3.9222 0
82
+ C C34 1 0.25751047 0.79973213 0.11419897 1 0 -0.00339 0 3.718974 0 0 0.009915 0 3.972547 0 0 0.004426 0 3.993981 0 0 -0.011991 0.013591 0 3.957039 0
83
+ C C35 1 0.74248749 0.20026380 0.88579097 1 0 -0.003315 0 3.718929 0 0 0.009942 0 3.972496 0 0 0.004455 0 3.993926 0 0 -0.011955 0.013622 0 3.956973 0
84
+ C C36 1 0.35907613 0.66339860 0.05736803 1 0 0.641046 0 3.790519 0 0 0.586982 0 4.094837 0 0 0.62013 0 4.087085 0 0 0.236439 0.564131 0 4.099804 0
85
+ C C37 1 0.64091384 0.33659069 0.94261813 1 0 0.640856 0 3.791013 0 0 0.586751 0 4.095393 0 0 0.619906 0 4.087623 0 0 0.236383 0.5639 0 4.100358 0
86
+ C C38 1 0.11854899 0.77733798 0.14401487 1 0 -0.192441 0 3.596354 0 0 -0.230157 0 3.866086 0 0 -0.230651 0 3.87608 0 0 -0.073876 -0.228479 0 3.85818 0
87
+ C C39 1 0.88145097 0.22267318 0.85597654 1 0 -0.192508 0 3.596532 0 0 -0.23024 0 3.866334 0 0 -0.230741 0 3.876327 0 0 -0.073849 -0.228557 0 3.858426 0
88
+ C C40 1 0.00384317 0.90067418 0.21184356 1 0 0.671352 0 3.947863 0 0 0.625792 0 4.242258 0 0 0.659438 0 4.23551 0 0 0.19422 0.602587 0 4.246266 0
89
+ C C41 1 0.99616172 0.09934975 0.78815787 1 0 0.671691 0 3.947659 0 0 0.626139 0 4.242051 0 0 0.659795 0 4.235284 0 0 0.194263 0.602929 0 4.246066 0
90
+ C C42 1 0.94788286 0.29440038 0.21878804 1 0 0.136617 0 3.716045 0 0 0.105541 0 3.972835 0 0 0.111663 0 3.992709 0 0 0.050708 0.101948 0 3.958217 0
91
+ C C43 1 0.05211558 0.70560862 0.78121576 1 0 0.136547 0 3.716243 0 0 0.105492 0 3.973014 0 0 0.111616 0 3.992889 0 0 0.050648 0.101899 0 3.958391 0
92
+ C C44 1 0.01364626 0.42570926 0.21659818 1 0 -0.119112 0 3.713259 0 0 -0.133145 0 3.967687 0 0 -0.140087 0 3.989737 0 0 -0.080759 -0.127392 0 3.951279 0
93
+ C C45 1 0.98635614 0.57431251 0.78340993 1 0 -0.11908 0 3.713325 0 0 -0.133135 0 3.967753 0 0 -0.140074 0 3.989804 0 0 -0.08078 -0.127383 0 3.951343 0
94
+ C C46 1 0.97614325 0.57491682 0.32375350 1 0 0.005146 0 3.705353 0 0 -0.013446 0 3.95354 0 0 -0.010268 0 3.972481 0 0 -0.065605 -0.016033 0 3.941084 0
95
+ C C47 1 0.02386079 0.42509783 0.67625934 1 0 0.005291 0 3.705035 0 0 -0.013292 0 3.953167 0 0 -0.010128 0 3.972121 0 0 -0.065444 -0.015882 0 3.940706 0
96
+ C C48 1 0.87443106 0.58799516 0.42687594 1 0 -0.128718 0 3.68279 0 0 -0.148894 0 3.932356 0 0 -0.154911 0 3.95223 0 0 -0.076394 -0.145701 0 3.920701 0
97
+ C C49 1 0.12556884 0.41201964 0.57312740 1 0 -0.128795 0 3.682934 0 0 -0.149057 0 3.932507 0 0 -0.155073 0 3.952376 0 0 -0.076413 -0.145862 0 3.92085 0
98
+ C C50 1 0.81335866 0.45059970 0.42217822 1 0 0.16975 0 3.778552 0 0 0.166222 0 4.019182 0 0 0.172184 0 4.041081 0 0 0.119077 0.161528 0 4.005373 0
99
+ C C51 1 0.18663783 0.54941052 0.57781845 1 0 0.169812 0 3.778797 0 0 0.166348 0 4.019365 0 0 0.172314 0 4.041259 0 0 0.119069 0.161649 0 4.005552 0
100
+ C C52 1 0.70401692 0.45667566 0.52890597 1 0 0.167891 0 3.795846 0 0 0.164974 0 4.034295 0 0 0.17145 0 4.056885 0 0 0.117715 0.160226 0 4.019646 0
101
+ C C53 1 0.29598763 0.54332350 0.47109108 1 0 0.167734 0 3.796209 0 0 0.1648 0 4.034663 0 0 0.17127 0 4.057259 0 0 0.117669 0.160058 0 4.020015 0
102
+ C C54 1 0.64199567 0.59909569 0.62832172 1 0 -0.138265 0 3.690246 0 0 -0.156173 0 3.936226 0 0 -0.163559 0 3.958672 0 0 -0.079282 -0.152359 0 3.923098 0
103
+ C C55 1 0.35799287 0.40089501 0.37168209 1 0 -0.138248 0 3.690271 0 0 -0.156184 0 3.936331 0 0 -0.163542 0 3.95879 0 0 -0.079322 -0.152391 0 3.923209 0
104
+ C C56 1 0.53362417 0.59676842 0.72024894 1 0 0.010639 0 3.684463 0 0 -0.009634 0 3.936387 0 0 -0.005508 0 3.953762 0 0 -0.0663 -0.013519 0 3.92625 0
105
+ C C57 1 0.46636024 0.40320113 0.27973577 1 0 0.010892 0 3.684553 0 0 -0.009325 0 3.936544 0 0 -0.005198 0 3.953909 0 0 -0.066188 -0.01322 0 3.926426 0
106
+ C C58 1 0.48938425 0.45184948 0.71043802 1 0 -0.114007 0 3.721932 0 0 -0.129101 0 3.977896 0 0 -0.136276 0 3.999792 0 0 -0.085346 -0.124282 0 3.963228 0
107
+ C C59 1 0.51061719 0.54811444 0.28955226 1 0 -0.114178 0 3.722086 0 0 -0.129297 0 3.978026 0 0 -0.136472 0 3.999922 0 0 -0.08544 -0.124474 0 3.963359 0
108
+ C C60 1 0.55856778 0.31530408 0.61241354 1 0 0.135654 0 3.69516 0 0 0.103628 0 3.95071 0 0 0.110572 0 3.969156 0 0 0.046859 0.099642 0 3.937238 0
109
+ C C61 1 0.44143880 0.68467132 0.38757484 1 0 0.135543 0 3.694956 0 0 0.103587 0 3.95042 0 0 0.110529 0 3.968865 0 0 0.046947 0.099604 0 3.936946 0
110
+ N N62 1 0.85125146 0.30636495 0.31898595 1 0 -0.365196 0 3.237314 0 0 -0.297873 0 3.499501 0 0 -0.316591 0 3.518242 0 0 -0.320588 -0.283694 0 3.485649 0
111
+ N N63 1 0.14874694 0.69364164 0.68101308 1 0 -0.365151 0 3.23743 0 0 -0.29787 0 3.4996 0 0 -0.31659 0 3.51834 0 0 -0.320565 -0.283688 0 3.485744 0
112
+ N N64 1 0.66341662 0.31819145 0.52443626 1 0 -0.377035 0 3.271149 0 0 -0.304798 0 3.53178 0 0 -0.325732 0 3.551731 0 0 -0.328641 -0.289846 0 3.517547 0
113
+ N N65 1 0.33659425 0.68180381 0.47556121 1 0 -0.376787 0 3.271003 0 0 -0.30458 0 3.531619 0 0 -0.325518 0 3.551585 0 0 -0.328602 -0.289629 0 3.517383 0
114
+ O O66 1 0.56947940 0.04683137 0.17333948 1 0 -0.626862 0 1.989571 0 0 -0.559857 0 2.237762 0 0 -0.589079 0 2.226971 0 0 -0.321034 -0.540681 0 2.244073 0
115
+ O O67 1 0.43053224 0.95316277 0.82666894 1 0 -0.626755 0 1.989503 0 0 -0.55976 0 2.237724 0 0 -0.588982 0 2.226945 0 0 -0.321013 -0.540577 0 2.244024 0
116
+ O O68 1 0.46595667 0.99782120 0.34124753 1 0 -0.666206 0 1.994524 0 0 -0.597011 0 2.224771 0 0 -0.624744 0 2.215866 0 0 -0.323259 -0.577546 0 2.229853 0
117
+ O O69 1 0.53405222 0.00218254 0.65876285 1 0 -0.666211 0 1.994382 0 0 -0.597096 0 2.224726 0 0 -0.624825 0 2.215822 0 0 -0.323263 -0.577631 0 2.229809 0
118
+ O O70 1 0.49192412 0.68467387 0.04468532 1 0 -0.546975 0 2.014104 0 0 -0.487323 0 2.224917 0 0 -0.508971 0 2.216783 0 0 -0.266414 -0.471907 0 2.229835 0
119
+ O O71 1 0.50807545 0.31531857 0.95531937 1 0 -0.546955 0 2.014547 0 0 -0.487198 0 2.225285 0 0 -0.508841 0 2.21714 0 0 -0.266413 -0.471785 0 2.230198 0
120
+ O O72 1 0.30168404 0.52278021 0.02503242 1 0 -0.547733 0 2.104596 0 0 -0.499473 0 2.326131 0 0 -0.521252 0 2.312138 0 0 -0.326889 -0.484373 0 2.335805 0
121
+ O O73 1 0.69830289 0.47721760 0.97496571 1 0 -0.54767 0 2.104566 0 0 -0.499398 0 2.326052 0 0 -0.521178 0 2.312044 0 0 -0.326829 -0.484293 0 2.335723 0
122
+ O O74 1 0.88699118 0.88438783 0.14165912 1 0 -0.605863 0 1.875289 0 0 -0.54214 0 2.091223 0 0 -0.571139 0 2.08191 0 0 -0.321035 -0.522955 0 2.096657 0
123
+ O O75 1 0.11301949 0.11564047 0.85834037 1 0 -0.605958 0 1.875289 0 0 -0.542216 0 2.091203 0 0 -0.571213 0 2.081873 0 0 -0.321027 -0.523035 0 2.09665 0
124
+ O O76 1 0.02413092 0.01134534 0.33800172 1 0 -0.64617 0 1.955101 0 0 -0.578304 0 2.178081 0 0 -0.607943 0 2.169241 0 0 -0.315849 -0.556766 0 2.183414 0
125
+ O O77 1 0.97586793 0.98866950 0.66199972 1 0 -0.646338 0 1.95477 0 0 -0.578523 0 2.177794 0 0 -0.60817 0 2.168944 0 0 -0.315906 -0.556987 0 2.183133 0
126
+ O O78 1 0.75650220 0.95918797 0.48088445 1 0 -0.847978 0 1.870458 0 0 -0.785261 0 2.071589 0 0 -0.808653 0 2.036632 0 0 -0.599523 -0.768509 0 2.096155 0
127
+ O O79 1 0.24350442 0.04081232 0.51912069 1 0 -0.847916 0 1.870469 0 0 -0.785183 0 2.071622 0 0 -0.808576 0 2.036663 0 0 -0.599468 -0.768426 0 2.096186 0
qmof_database/relaxed_structures/qmof-905ce17.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoAgH9C11NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.92752444
5
+ _cell_length_b 7.64978226
6
+ _cell_length_c 13.07809189
7
+ _cell_angle_alpha 103.74642929
8
+ _cell_angle_beta 99.30759582
9
+ _cell_angle_gamma 92.34613869
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoAgH9C11NO5
12
+ _chemical_formula_sum 'Co2 Ag2 H18 C22 N2 O10'
13
+ _cell_volume 566.49494362
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
+ Co Co0 1 0.02099644 0.87480826 0.22951493 1 0 0.197138 0 3.270205 0 0 0.34493 0 3.611194 0 0 0.348676 0 3.601384 0 0 0.587679 0.350384 0 3.612849 0
49
+ Co Co1 1 0.97900640 0.12518634 0.77048332 1 0 0.196931 0 3.270237 0 0 0.344735 0 3.611213 0 0 0.348389 0 3.601429 0 0 0.58755 0.350159 0 3.612871 0
50
+ Ag Ag2 1 0.67698091 0.42519467 0.44776046 1 0 0.60681 0 1.322492 0 0 0.483894 0 1.776283 0 0 0.522543 0 1.711929 0 0 0.415939 0.456987 0 1.821147 0
51
+ Ag Ag3 1 0.32300128 0.57478103 0.55222593 1 0 0.606905 0 1.322325 0 0 0.484031 0 1.776057 0 0 0.522563 0 1.711808 0 0 0.416019 0.457125 0 1.820907 0
52
+ H H4 1 0.71267248 0.00436213 0.08296355 1 0 0.13012 0 0.943835 0 0 0.140442 0 1.003963 0 0 0.143976 0 1.001899 0 0 0.116469 0.138006 0 1.005453 0
53
+ H H5 1 0.28733984 0.99562445 0.91702891 1 0 0.130187 0 0.943781 0 0 0.140439 0 1.003992 0 0 0.143959 0 1.001958 0 0 0.116484 0.138 0 1.005486 0
54
+ H H6 1 0.79706120 0.65188767 0.03380170 1 0 0.135616 0 0.938224 0 0 0.146675 0 0.995841 0 0 0.150232 0 0.993599 0 0 0.118699 0.144089 0 0.997703 0
55
+ H H7 1 0.20296018 0.34810428 0.96619907 1 0 0.135587 0 0.938238 0 0 0.146738 0 0.995747 0 0 0.150308 0 0.99348 0 0 0.118716 0.14415 0 0.997609 0
56
+ H H8 1 0.25502427 0.63293016 0.10082754 1 0 0.133982 0 0.943941 0 0 0.143528 0 1.003515 0 0 0.14738 0 1.000595 0 0 0.11793 0.140677 0 1.005948 0
57
+ H H9 1 0.74500027 0.36707661 0.89917940 1 0 0.134029 0 0.943948 0 0 0.143555 0 1.003529 0 0 0.14739 0 1.000636 0 0 0.117915 0.140697 0 1.005979 0
58
+ H H10 1 0.44459661 0.97517830 0.18771239 1 0 0.126368 0 0.945535 0 0 0.138476 0 1.004726 0 0 0.140603 0 1.005054 0 0 0.118472 0.137064 0 1.004468 0
59
+ H H11 1 0.55542281 0.02482846 0.81229340 1 0 0.126326 0 0.945541 0 0 0.138439 0 1.004719 0 0 0.140555 0 1.005062 0 0 0.118495 0.137026 0 1.004462 0
60
+ H H12 1 0.10780480 0.20184140 0.17905042 1 0 0.140742 0 0.934096 0 0 0.151723 0 0.99115 0 0 0.155156 0 0.989184 0 0 0.120576 0.149173 0 0.992918 0
61
+ H H13 1 0.89220883 0.79815862 0.82095093 1 0 0.140735 0 0.934076 0 0 0.151712 0 0.99115 0 0 0.155119 0 0.989231 0 0 0.120566 0.14916 0 0.992917 0
62
+ H H14 1 0.71700839 0.07010648 0.34645374 1 0 0.142478 0 0.967161 0 0 0.151157 0 1.031606 0 0 0.155507 0 1.027773 0 0 0.114588 0.148027 0 1.034511 0
63
+ H H15 1 0.28297301 0.92987864 0.65353774 1 0 0.142409 0 0.967222 0 0 0.151026 0 1.031771 0 0 0.155361 0 1.027959 0 0 0.114545 0.147901 0 1.034666 0
64
+ H H16 1 0.62706731 0.70716786 0.27124749 1 0 0.127091 0 0.964237 0 0 0.139598 0 1.021814 0 0 0.142066 0 1.021721 0 0 0.115851 0.137848 0 1.022043 0
65
+ H H17 1 0.37290939 0.29282132 0.72874116 1 0 0.127193 0 0.964312 0 0 0.139553 0 1.02209 0 0 0.141989 0 1.022032 0 0 0.11581 0.137809 0 1.022297 0
66
+ H H18 1 0.02738745 0.55285006 0.29674955 1 0 0.144068 0 0.93073 0 0 0.155991 0 0.98646 0 0 0.159289 0 0.984659 0 0 0.122368 0.153603 0 0.988005 0
67
+ H H19 1 0.97258905 0.44713768 0.70324806 1 0 0.143951 0 0.930802 0 0 0.155929 0 0.986471 0 0 0.159203 0 0.984721 0 0 0.122351 0.153539 0 0.988014 0
68
+ H H20 1 0.36548251 0.82037173 0.38980013 1 0 0.137921 0 0.944669 0 0 0.1508 0 1.001955 0 0 0.153991 0 1.000232 0 0 0.118215 0.148591 0 1.003327 0
69
+ H H21 1 0.63450525 0.17960924 0.61020347 1 0 0.137979 0 0.944771 0 0 0.15083 0 1.002065 0 0 0.154019 0 1.000341 0 0 0.118212 0.148581 0 1.003482 0
70
+ C C22 1 0.87839301 0.95043502 0.09607269 1 0 -0.066414 0 3.628193 0 0 -0.098948 0 3.902523 0 0 -0.100666 0 3.917716 0 0 -0.11762 -0.098674 0 3.89316 0
71
+ C C23 1 0.12162921 0.04956508 0.90392395 1 0 -0.066567 0 3.628078 0 0 -0.099014 0 3.902378 0 0 -0.100727 0 3.917569 0 0 -0.117646 -0.098735 0 3.893003 0
72
+ C C24 1 0.92552928 0.76432266 0.06975016 1 0 -0.068228 0 3.600684 0 0 -0.101286 0 3.869908 0 0 -0.103611 0 3.885505 0 0 -0.116871 -0.100756 0 3.860516 0
73
+ C C25 1 0.07451105 0.23567071 0.93025069 1 0 -0.068043 0 3.600239 0 0 -0.101157 0 3.869373 0 0 -0.103461 0 3.884918 0 0 -0.11683 -0.100622 0 3.859972 0
74
+ C C26 1 0.16634043 0.75503614 0.10317650 1 0 -0.052734 0 3.594763 0 0 -0.082972 0 3.862505 0 0 -0.084289 0 3.87736 0 0 -0.114456 -0.08307 0 3.853582 0
75
+ C C27 1 0.83366725 0.24495574 0.89682554 1 0 -0.052827 0 3.594524 0 0 -0.083035 0 3.862301 0 0 -0.084338 0 3.877132 0 0 -0.11439 -0.083134 0 3.853375 0
76
+ C C28 1 0.26682349 0.93576413 0.15030618 1 0 -0.070362 0 3.599006 0 0 -0.104123 0 3.873673 0 0 -0.106814 0 3.890711 0 0 -0.121551 -0.103279 0 3.862863 0
77
+ C C29 1 0.73318225 0.06424259 0.84969782 1 0 -0.070227 0 3.598722 0 0 -0.10399 0 3.873413 0 0 -0.106674 0 3.890441 0 0 -0.121561 -0.103145 0 3.862601 0
78
+ C C30 1 0.08884051 0.05658955 0.14603885 1 0 -0.061844 0 3.603659 0 0 -0.097709 0 3.879458 0 0 -0.099065 0 3.89474 0 0 -0.119729 -0.09775 0 3.870284 0
79
+ C C31 1 0.91117192 0.94339834 0.85395839 1 0 -0.062 0 3.603172 0 0 -0.09789 0 3.87902 0 0 -0.099254 0 3.894326 0 0 -0.119844 -0.097923 0 3.869838 0
80
+ C C32 1 0.84058435 0.96959941 0.34784739 1 0 -0.083169 0 3.589635 0 0 -0.124918 0 3.862788 0 0 -0.124343 0 3.875254 0 0 -0.121149 -0.126094 0 3.85525 0
81
+ C C33 1 0.15942377 0.03039658 0.65214915 1 0 -0.083132 0 3.589472 0 0 -0.124807 0 3.862552 0 0 -0.12423 0 3.875017 0 0 -0.121083 -0.12598 0 3.855006 0
82
+ C C34 1 0.79363812 0.77850668 0.30806482 1 0 -0.083643 0 3.633247 0 0 -0.118685 0 3.913458 0 0 -0.121458 0 3.928746 0 0 -0.125784 -0.117826 0 3.904043 0
83
+ C C35 1 0.20635855 0.22147715 0.69192609 1 0 -0.08376 0 3.633629 0 0 -0.118744 0 3.913855 0 0 -0.121507 0 3.929149 0 0 -0.125817 -0.11788 0 3.904434 0
84
+ C C36 1 0.00565342 0.69602206 0.32187182 1 0 -0.065866 0 3.626947 0 0 -0.102845 0 3.911345 0 0 -0.103531 0 3.923779 0 0 -0.118609 -0.103371 0 3.904279 0
85
+ C C37 1 0.99432401 0.30395763 0.67812012 1 0 -0.065747 0 3.626917 0 0 -0.102719 0 3.911258 0 0 -0.103416 0 3.923721 0 0 -0.118586 -0.103237 0 3.904166 0
86
+ C C38 1 0.18418517 0.83614739 0.36959994 1 0 -0.081132 0 3.604851 0 0 -0.124282 0 3.881435 0 0 -0.123777 0 3.893404 0 0 -0.119376 -0.125686 0 3.8745 0
87
+ C C39 1 0.81578976 0.16384170 0.63039774 1 0 -0.081244 0 3.605002 0 0 -0.124371 0 3.881603 0 0 -0.123859 0 3.893565 0 0 -0.119425 -0.125735 0 3.874682 0
88
+ C C40 1 0.08316367 0.00647882 0.38582352 1 0 -0.056991 0 3.647743 0 0 -0.046343 0 3.897988 0 0 -0.054114 0 3.914953 0 0 -0.053457 -0.04222 0 3.887687 0
89
+ C C41 1 0.91680718 0.99350354 0.61416908 1 0 -0.05676 0 3.646621 0 0 -0.046157 0 3.896835 0 0 -0.053914 0 3.913789 0 0 -0.053317 -0.042036 0 3.886519 0
90
+ C C42 1 0.21644653 0.18649424 0.42833915 1 0 0.658326 0 3.907343 0 0 0.609535 0 4.183673 0 0 0.646004 0 4.180153 0 0 0.208333 0.584717 0 4.185182 0
91
+ C C43 1 0.78350736 0.81345560 0.57165446 1 0 0.658266 0 3.908864 0 0 0.609558 0 4.185036 0 0 0.646012 0 4.181522 0 0 0.208281 0.584744 0 4.186541 0
92
+ N N44 1 0.54889153 0.35978928 0.18880805 1 0 0.686207 0 4.153927 0 0 0.721266 0 4.447518 0 0 0.749296 0 4.454547 0 0 0.091106 0.702288 0 4.442152 0
93
+ N N45 1 0.45109750 0.64027272 0.81120407 1 0 0.686409 0 4.153711 0 0 0.721263 0 4.447514 0 0 0.747695 0 4.454871 0 0 0.09098 0.702205 0 4.44224 0
94
+ O O46 1 0.43216819 0.18476758 0.43318050 1 0 -0.61668 0 2.090339 0 0 -0.544494 0 2.356006 0 0 -0.577245 0 2.345704 0 0 -0.316592 -0.521437 0 2.362165 0
95
+ O O47 1 0.56786558 0.81521217 0.56682941 1 0 -0.616462 0 2.091609 0 0 -0.544315 0 2.3572 0 0 -0.577057 0 2.346919 0 0 -0.316454 -0.521265 0 2.363361 0
96
+ O O48 1 0.10639327 0.32372039 0.45769195 1 0 -0.604628 0 2.108857 0 0 -0.517521 0 2.375135 0 0 -0.552889 0 2.36503 0 0 -0.312666 -0.492852 0 2.381439 0
97
+ O O49 1 0.89357616 0.67628218 0.54230723 1 0 -0.604697 0 2.109421 0 0 -0.517608 0 2.37563 0 0 -0.552975 0 2.365532 0 0 -0.31274 -0.492942 0 2.381932 0
98
+ O O50 1 0.70282139 0.31038204 0.25463008 1 0 -0.492655 0 1.800023 0 0 -0.469069 0 2.041314 0 0 -0.488845 0 2.033555 0 0 -0.204293 -0.45494 0 2.046399 0
99
+ O O51 1 0.29715234 0.68957743 0.74535338 1 0 -0.49271 0 1.799957 0 0 -0.469061 0 2.041304 0 0 -0.488186 0 2.033548 0 0 -0.204258 -0.454887 0 2.046378 0
100
+ O O52 1 0.39366067 0.45438563 0.22406992 1 0 -0.498937 0 1.739405 0 0 -0.491505 0 1.96084 0 0 -0.506587 0 1.953179 0 0 -0.204983 -0.480701 0 1.965944 0
101
+ O O53 1 0.60631542 0.54560036 0.77597176 1 0 -0.498919 0 1.738667 0 0 -0.491421 0 1.960143 0 0 -0.505851 0 1.952508 0 0 -0.205016 -0.480596 0 1.965276 0
102
+ O O54 1 0.55428654 0.31413119 0.09014598 1 0 -0.463635 0 1.701942 0 0 -0.453401 0 1.901319 0 0 -0.467628 0 1.897153 0 0 -0.19908 -0.442875 0 1.903696 0
103
+ O O55 1 0.44578874 0.68610818 0.90987093 1 0 -0.463765 0 1.702479 0 0 -0.453431 0 1.90194 0 0 -0.466973 0 1.897757 0 0 -0.198964 -0.442902 0 1.904381 0
qmof_database/relaxed_structures/qmof-99746c8.cif ADDED
@@ -0,0 +1,211 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H16C50(I2O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 21.94588333
5
+ _cell_length_b 21.94402096
6
+ _cell_length_c 21.94441059
7
+ _cell_angle_alpha 91.92618988
8
+ _cell_angle_beta 118.89525852
9
+ _cell_angle_gamma 118.89590249
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H16C50(I2O3)4
12
+ _chemical_formula_sum 'Zn6 H32 C100 I16 O24'
13
+ _cell_volume 7592.66039565
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 0.44278926 0.50000623 0.94279276 1 1.290475 0 0.7332 1.002464 0 1.979464 0
35
+ Zn Zn1 1 0.99999960 0.04156608 0.04156437 1 1.295237 0 0.732763 0.956601 0 2.088666 0
36
+ Zn Zn2 1 0.99999306 0.95843638 0.95842621 1 1.291059 0 0.73277 0.956599 0 2.088614 0
37
+ Zn Zn3 1 0.55719876 0.05720518 0.49998772 1 1.284316 0 0.733066 1.002342 0 1.979918 0
38
+ Zn Zn4 1 0.55722036 0.50000443 0.05720831 1 1.285911 0 0.733105 1.00237 0 1.97952 0
39
+ Zn Zn5 1 0.44278600 0.94278439 0.49999887 1 1.292371 0 0.733024 1.002137 0 1.979992 0
40
+ H H6 1 0.28470674 0.67971494 0.18457864 1 0.084419 0 0.087528 0.092991 0 1.061429 0
41
+ H H7 1 0.49468517 0.39478954 0.67950068 1 0.085995 0 0.087638 0.093342 0 1.061579 0
42
+ H H8 1 0.71531997 0.89985599 0.39503332 1 0.091512 0 0.087556 0.093051 0 1.061403 0
43
+ H H9 1 0.50528271 0.18480214 0.90009614 1 0.083193 0 0.087596 0.093304 0 1.061493 0
44
+ H H10 1 0.50484656 0.32028762 0.60498011 1 0.086027 0 0.087489 0.092987 0 1.061424 0
45
+ H H11 1 0.28470025 0.60518159 0.09991097 1 0.090642 0 0.087583 0.09332 0 1.06137 0
46
+ H H12 1 0.49520049 0.10015261 0.81546736 1 0.083619 0 0.087584 0.093114 0 1.061389 0
47
+ H H13 1 0.71527361 0.81516988 0.32048011 1 0.082498 0 0.087656 0.09328 0 1.061612 0
48
+ H H14 1 0.87912373 0.94448134 0.21669875 1 0.075701 0 0.106 0.106028 0 0.981752 0
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+ O O177 1 0.10383009 0.12459267 0.05044414 1 -1.14691 0 -0.310395 -0.550661 0 2.300225 0
qmof_database/relaxed_structures/qmof-9afa0ab.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH21C22(NO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.47405419
5
+ _cell_length_b 10.45005616
6
+ _cell_length_c 11.68010575
7
+ _cell_angle_alpha 116.36187378
8
+ _cell_angle_beta 97.76351039
9
+ _cell_angle_gamma 91.74542703
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH21C22(NO2)3
12
+ _chemical_formula_sum 'Cd2 H42 C44 N6 O12'
13
+ _cell_volume 1021.28862266
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 0.79983733 0.67485661 0.50361169 1 0 1.113797 0 1.62721 0 0 0.915901 0 2.060551 0 0 0.975132 0 2.009495 0 0 0.768475 0.872225 0 2.096686 0
49
+ Cd Cd1 1 0.20016035 0.32514097 0.49638721 1 0 1.113798 0 1.627194 0 0 0.915898 0 2.06056 0 0 0.975127 0 2.009507 0 0 0.768474 0.872214 0 2.096702 0
50
+ H H2 1 0.49066923 0.72490538 0.05199780 1 0 0.084597 0 0.976678 0 0 0.09282 0 1.044868 0 0 0.095674 0 1.043732 0 0 0.097386 0.090942 0 1.045456 0
51
+ H H3 1 0.50932996 0.27509650 0.94800295 1 0 0.084594 0 0.976638 0 0 0.092808 0 1.044845 0 0 0.095663 0 1.043708 0 0 0.097369 0.090923 0 1.045435 0
52
+ H H4 1 0.43838313 0.80200704 0.87707942 1 0 0.091118 0 0.951321 0 0 0.102443 0 1.010868 0 0 0.105276 0 1.009981 0 0 0.100311 0.100349 0 1.011746 0
53
+ H H5 1 0.56161583 0.19799269 0.12291960 1 0 0.09115 0 0.951387 0 0 0.102488 0 1.010912 0 0 0.105324 0 1.010021 0 0 0.10032 0.100392 0 1.011795 0
54
+ H H6 1 0.25845306 0.97565672 0.89447814 1 0 0.086443 0 0.948715 0 0 0.101406 0 1.00205 0 0 0.103955 0 1.001209 0 0 0.100194 0.099606 0 1.00264 0
55
+ H H7 1 0.74154569 0.02434087 0.10552172 1 0 0.086415 0 0.948696 0 0 0.101392 0 1.00202 0 0 0.103941 0 1.001181 0 0 0.100199 0.099593 0 1.002615 0
56
+ H H8 1 0.13436792 0.07320386 0.08595676 1 0 0.080047 0 0.980821 0 0 0.090187 0 1.042679 0 0 0.092343 0 1.043599 0 0 0.093508 0.08885 0 1.041982 0
57
+ H H9 1 0.86563093 0.92679479 0.91404097 1 0 0.080054 0 0.980811 0 0 0.090197 0 1.042663 0 0 0.092352 0 1.043583 0 0 0.093524 0.088858 0 1.041975 0
58
+ H H10 1 0.18804357 0.99909941 0.25984672 1 0 0.109707 0 0.995663 0 0 0.115088 0 1.066402 0 0 0.119076 0 1.063511 0 0 0.101329 0.112171 0 1.068866 0
59
+ H H11 1 0.81195444 0.00090140 0.74015519 1 0 0.109684 0 0.995678 0 0 0.115045 0 1.06647 0 0 0.11903 0 1.063585 0 0 0.101311 0.112136 0 1.068918 0
60
+ H H12 1 0.28141618 0.71220510 0.42993022 1 0 0.067929 0 0.925857 0 0 0.076889 0 0.98833 0 0 0.078479 0 0.98734 0 0 0.112255 0.076109 0 0.989023 0
61
+ H H13 1 0.71858671 0.28779141 0.57006795 1 0 0.067892 0 0.925896 0 0 0.076877 0 0.988336 0 0 0.078468 0 0.987348 0 0 0.112212 0.076096 0 0.989026 0
62
+ H H14 1 0.35966230 0.85785063 0.66902880 1 0 0.075105 0 0.937735 0 0 0.09452 0 0.996619 0 0 0.095252 0 0.996991 0 0 0.095476 0.093888 0 0.99655 0
63
+ H H15 1 0.64033763 0.14214803 0.33097162 1 0 0.075103 0 0.937717 0 0 0.094544 0 0.996578 0 0 0.095277 0 0.996948 0 0 0.095473 0.093909 0 0.996514 0
64
+ H H16 1 0.41695300 0.00509634 0.64491586 1 0 0.077389 0 0.962427 0 0 0.090986 0 1.030182 0 0 0.09208 0 1.03053 0 0 0.093188 0.090504 0 1.029698 0
65
+ H H17 1 0.58304383 0.99490339 0.35508293 1 0 0.077387 0 0.962458 0 0 0.090993 0 1.030205 0 0 0.092086 0 1.030551 0 0 0.093191 0.090512 0 1.02972 0
66
+ H H18 1 0.16228192 0.01619780 0.55366931 1 0 0.125397 0 0.940827 0 0 0.13787 0 1.005511 0 0 0.141061 0 1.00402 0 0 0.104108 0.135471 0 1.006918 0
67
+ H H19 1 0.83771363 0.98379979 0.44632936 1 0 0.125362 0 0.940858 0 0 0.137838 0 1.00554 0 0 0.141027 0 1.004048 0 0 0.104093 0.135439 0 1.006944 0
68
+ H H20 1 0.19067695 0.05198154 0.71604183 1 0 0.098441 0 0.932365 0 0 0.116113 0 0.989677 0 0 0.117783 0 0.990102 0 0 0.097947 0.11491 0 0.989607 0
69
+ H H21 1 0.80932062 0.94801498 0.28395662 1 0 0.098423 0 0.932336 0 0 0.116073 0 0.989677 0 0 0.117743 0 0.990101 0 0 0.097929 0.114868 0 0.989608 0
70
+ H H22 1 0.60496201 0.62141082 0.67485673 1 0 0.096284 0 0.971375 0 0 0.103178 0 1.034886 0 0 0.106235 0 1.032263 0 0 0.119516 0.100928 0 1.036798 0
71
+ H H23 1 0.39503769 0.37858569 0.32514110 1 0 0.096251 0 0.971373 0 0 0.103151 0 1.034887 0 0 0.106209 0 1.032263 0 0 0.119506 0.100903 0 1.036795 0
72
+ H H24 1 0.60798137 0.60690163 0.88177272 1 0 0.10821 0 0.95414 0 0 0.121667 0 1.010645 0 0 0.124266 0 1.009728 0 0 0.112651 0.1198 0 1.011554 0
73
+ H H25 1 0.39202186 0.39309811 0.11823019 1 0 0.108233 0 0.954145 0 0 0.121694 0 1.010637 0 0 0.124291 0 1.009728 0 0 0.112627 0.119828 0 1.011549 0
74
+ H H26 1 0.07057618 0.66932575 0.94038783 1 0 0.106936 0 0.961994 0 0 0.116365 0 1.024792 0 0 0.118414 0 1.026516 0 0 0.106501 0.114893 0 1.023756 0
75
+ H H27 1 0.92942439 0.33067934 0.05961177 1 0 0.106977 0 0.961927 0 0 0.1164 0 1.024727 0 0 0.11845 0 1.026452 0 0 0.106533 0.114917 0 1.023706 0
76
+ H H28 1 0.04703828 0.68390519 0.73203784 1 0 0.087986 0 0.957489 0 0 0.097039 0 1.019302 0 0 0.099327 0 1.017842 0 0 0.116691 0.09535 0 1.020387 0
77
+ H H29 1 0.95296112 0.31609883 0.26796293 1 0 0.087973 0 0.957505 0 0 0.097017 0 1.019328 0 0 0.099306 0 1.017866 0 0 0.116677 0.095327 0 1.020416 0
78
+ H H30 1 0.04092495 0.75458538 0.35579820 1 0 0.082075 0 0.958109 0 0 0.09153 0 1.02132 0 0 0.09343 0 1.019726 0 0 0.118449 0.089877 0 1.022872 0
79
+ H H31 1 0.95907391 0.24541328 0.64420210 1 0 0.082161 0 0.958129 0 0 0.091624 0 1.021323 0 0 0.093524 0 1.019728 0 0 0.118467 0.08997 0 1.022876 0
80
+ H H32 1 0.04942551 0.76029713 0.14791644 1 0 0.10653 0 0.976487 0 0 0.115848 0 1.040235 0 0 0.118427 0 1.040427 0 0 0.106145 0.114076 0 1.040004 0
81
+ H H33 1 0.95057688 0.23970475 0.85208723 1 0 0.106516 0 0.976442 0 0 0.115801 0 1.040244 0 0 0.118385 0 1.04043 0 0 0.106108 0.114028 0 1.040011 0
82
+ H H34 1 0.64436041 0.49548265 0.99709974 1 0 0.115088 0 0.982399 0 0 0.120967 0 1.050588 0 0 0.124996 0 1.048224 0 0 0.107363 0.117872 0 1.052823 0
83
+ H H35 1 0.35564186 0.50451814 0.00289920 1 0 0.115102 0 0.982418 0 0 0.120969 0 1.050632 0 0 0.124997 0 1.048269 0 0 0.10738 0.117878 0 1.052854 0
84
+ H H36 1 0.64795048 0.51007401 0.21776833 1 0 0.089801 0 0.9284 0 0 0.100604 0 0.988008 0 0 0.102798 0 0.985992 0 0 0.119856 0.098906 0 0.989462 0
85
+ H H37 1 0.35204837 0.48992464 0.78222940 1 0 0.089819 0 0.928389 0 0 0.100618 0 0.987998 0 0 0.102813 0 0.985982 0 0 0.119862 0.098917 0 0.989453 0
86
+ H H38 1 0.34544097 0.98138194 0.42156164 1 0 0.305955 0 0.923402 0 0 0.287063 0 0.989125 0 0 0.295202 0 0.98347 0 0 0.303661 0.281333 0 0.993118 0
87
+ H H39 1 0.65455790 0.01861673 0.57844038 1 0 0.305924 0 0.923387 0 0 0.287013 0 0.989143 0 0 0.295155 0 0.983485 0 0 0.303638 0.281284 0 0.993132 0
88
+ H H40 1 0.78682872 0.36744357 0.41437353 1 0 0.418671 0 0.890818 0 0 0.386033 0 0.958444 0 0 0.397588 0 0.941641 0 0 0.279752 0.377732 0 0.970528 0
89
+ H H41 1 0.21317131 0.63255616 0.58562647 1 0 0.418659 0 0.89084 0 0 0.386021 0 0.958466 0 0 0.397576 0 0.941664 0 0 0.27975 0.377717 0 0.970556 0
90
+ H H42 1 0.63286502 0.41528058 0.44113141 1 0 0.420955 0 0.885962 0 0 0.386263 0 0.957309 0 0 0.397997 0 0.940344 0 0 0.283169 0.377903 0 0.969351 0
91
+ H H43 1 0.36713596 0.58471808 0.55886826 1 0 0.420939 0 0.885982 0 0 0.386248 0 0.957329 0 0 0.397983 0 0.940363 0 0 0.283166 0.377889 0 0.969369 0
92
+ C C44 1 0.41339357 0.80186767 0.05796600 1 0 -0.085746 0 3.753399 0 0 -0.107902 0 3.997897 0 0 -0.1085 0 4.019264 0 0 -0.088624 -0.1071 0 3.983108 0
93
+ C C45 1 0.58660764 0.19813313 0.94203454 1 0 -0.085687 0 3.753373 0 0 -0.107838 0 3.997871 0 0 -0.108436 0 4.019237 0 0 -0.088551 -0.107027 0 3.983067 0
94
+ C C46 1 0.38383186 0.84484461 0.96090693 1 0 -0.074718 0 3.781538 0 0 -0.087006 0 4.032633 0 0 -0.089995 0 4.054622 0 0 -0.092727 -0.08496 0 4.017203 0
95
+ C C47 1 0.61616616 0.15515621 0.03909584 1 0 -0.074782 0 3.781546 0 0 -0.087087 0 4.032653 0 0 -0.090077 0 4.05464 0 0 -0.092734 -0.085047 0 4.017231 0
96
+ C C48 1 0.28286675 0.94253846 0.97076518 1 0 -0.061995 0 3.763352 0 0 -0.077408 0 4.011537 0 0 -0.077815 0 4.032014 0 0 -0.089411 -0.076453 0 3.997126 0
97
+ C C49 1 0.71713210 0.05746019 0.02923340 1 0 -0.06195 0 3.763333 0 0 -0.077373 0 4.011529 0 0 -0.077781 0 4.032009 0 0 -0.089425 -0.07642 0 3.997128 0
98
+ C C50 1 0.21399943 0.99806201 0.07873898 1 0 -0.076688 0 3.780773 0 0 -0.08768 0 4.030195 0 0 -0.090789 0 4.052395 0 0 -0.096832 -0.085718 0 4.015392 0
99
+ C C51 1 0.78599954 0.00193773 0.92126261 1 0 -0.076741 0 3.780712 0 0 -0.087731 0 4.030139 0 0 -0.09084 0 4.052339 0 0 -0.096884 -0.08577 0 4.015348 0
100
+ C C52 1 0.24478789 0.95655717 0.17722902 1 0 -0.101457 0 3.729612 0 0 -0.124725 0 3.976156 0 0 -0.124749 0 3.995114 0 0 -0.093951 -0.124878 0 3.964046 0
101
+ C C53 1 0.75521320 0.04344256 0.82277022 1 0 -0.101393 0 3.729426 0 0 -0.124657 0 3.975946 0 0 -0.124681 0 3.994906 0 0 -0.093912 -0.124824 0 3.963851 0
102
+ C C54 1 0.34375122 0.85632236 0.16643464 1 0 -0.062388 0 3.780989 0 0 -0.036072 0 4.009852 0 0 -0.042716 0 4.032675 0 0 -0.018801 -0.032055 0 3.995007 0
103
+ C C55 1 0.65624808 0.14368059 0.83356655 1 0 -0.062373 0 3.781067 0 0 -0.036051 0 4.009935 0 0 -0.042697 0 4.032762 0 0 -0.018822 -0.032025 0 3.995074 0
104
+ C C56 1 0.36914548 0.79297680 0.25929126 1 0 0.528829 0 3.852801 0 0 0.479829 0 4.144771 0 0 0.509642 0 4.142977 0 0 0.230636 0.459778 0 4.145074 0
105
+ C C57 1 0.63085804 0.20701541 0.74070528 1 0 0.528674 0 3.852786 0 0 0.479628 0 4.144822 0 0 0.509438 0 4.143038 0 0 0.230498 0.459574 0 4.14512 0
106
+ C C58 1 0.36108340 0.80656433 0.47048517 1 0 0.041242 0 3.638721 0 0 0.022345 0 3.88088 0 0 0.022867 0 3.892462 0 0 0.008525 0.022115 0 3.873004 0
107
+ C C59 1 0.63891769 0.19343540 0.52951493 1 0 0.041228 0 3.638778 0 0 0.022296 0 3.880941 0 0 0.022814 0 3.892529 0 0 0.008579 0.022068 0 3.873063 0
108
+ C C60 1 0.50675968 0.74955734 0.48455291 1 0 0.63759 0 3.871579 0 0 0.580097 0 4.181244 0 0 0.613493 0 4.174742 0 0 0.203308 0.557308 0 4.1845 0
109
+ C C61 1 0.49324312 0.25044882 0.51544649 1 0 0.637729 0 3.871637 0 0 0.580295 0 4.181196 0 0 0.613691 0 4.174693 0 0 0.20341 0.557508 0 4.184454 0
110
+ C C62 1 0.33716156 0.91162061 0.60721663 1 0 -0.116933 0 3.669804 0 0 -0.163164 0 3.926397 0 0 -0.162757 0 3.937942 0 0 -0.16322 -0.163269 0 3.918086 0
111
+ C C63 1 0.66283612 0.08837697 0.39278055 1 0 -0.116916 0 3.66976 0 0 -0.163185 0 3.926388 0 0 -0.162775 0 3.937934 0 0 -0.163238 -0.163293 0 3.918084 0
112
+ C C64 1 0.18961234 0.96542705 0.61758867 1 0 -0.264295 0 3.671446 0 0 -0.302946 0 3.927205 0 0 -0.309081 0 3.934619 0 0 -0.16975 -0.298562 0 3.921947 0
113
+ C C65 1 0.81038641 0.03457055 0.38241291 1 0 -0.264167 0 3.671358 0 0 -0.302812 0 3.92714 0 0 -0.308945 0 3.934547 0 0 -0.169694 -0.298431 0 3.921882 0
114
+ C C66 1 0.06404647 0.85661721 0.59000112 1 0 0.681382 0 3.866234 0 0 0.632132 0 4.16939 0 0 0.665445 0 4.163516 0 0 0.196279 0.609195 0 4.172783 0
115
+ C C67 1 0.93595014 0.14338038 0.40999765 1 0 0.681255 0 3.866265 0 0 0.632006 0 4.169426 0 0 0.66532 0 4.163548 0 0 0.196224 0.609087 0 4.172798 0
116
+ C C68 1 0.70530139 0.63292487 0.73786693 1 0 0.130384 0 3.69538 0 0 0.097708 0 3.949532 0 0 0.104804 0 3.966925 0 0 0.048265 0.092905 0 3.9384 0
117
+ C C69 1 0.29469736 0.36707272 0.26213208 1 0 0.130391 0 3.695493 0 0 0.097708 0 3.949653 0 0 0.104806 0 3.967044 0 0 0.048257 0.0929 0 3.938522 0
118
+ C C70 1 0.70840548 0.62486851 0.85344727 1 0 -0.123174 0 3.688025 0 0 -0.143515 0 3.935597 0 0 -0.14953 0 3.955226 0 0 -0.072153 -0.140139 0 3.923698 0
119
+ C C71 1 0.29159764 0.37513015 0.14655349 1 0 -0.123245 0 3.688064 0 0 -0.143588 0 3.935615 0 0 -0.149604 0 3.955242 0 0 -0.07214 -0.140215 0 3.923719 0
120
+ C C72 1 0.83980094 0.63821483 0.93096498 1 0 0.088804 0 3.758246 0 0 0.1013 0 3.985529 0 0 0.104728 0 4.006763 0 0 0.012429 0.099361 0 3.971309 0
121
+ C C73 1 0.16020037 0.36178705 0.06903514 1 0 0.088839 0 3.758188 0 0 0.10138 0 3.98545 0 0 0.104809 0 4.006683 0 0 0.012441 0.099445 0 3.971227 0
122
+ C C74 1 0.96439158 0.65996047 0.88639172 1 0 -0.158553 0 3.710605 0 0 -0.177437 0 3.960529 0 0 -0.184738 0 3.98276 0 0 -0.08142 -0.172791 0 3.94574 0
123
+ C C75 1 0.03561091 0.34004248 0.11360981 1 0 -0.158624 0 3.710693 0 0 -0.177505 0 3.960604 0 0 -0.184807 0 3.982835 0 0 -0.08145 -0.172848 0 3.945823 0
124
+ C C76 1 0.95265177 0.66726120 0.76957182 1 0 0.127303 0 3.709077 0 0 0.095946 0 3.961674 0 0 0.102932 0 3.97985 0 0 0.043974 0.091278 0 3.949408 0
125
+ C C77 1 0.04734528 0.33274067 0.23042613 1 0 0.12735 0 3.709017 0 0 0.096005 0 3.961616 0 0 0.102989 0 3.979797 0 0 0.043982 0.091337 0 3.94935 0
126
+ C C78 1 0.95388708 0.69943995 0.27490280 1 0 0.144227 0 3.707072 0 0 0.111192 0 3.963344 0 0 0.119136 0 3.981369 0 0 0.052052 0.105863 0 3.951529 0
127
+ C C79 1 0.04610942 0.30055656 0.72509468 1 0 0.14407 0 3.706986 0 0 0.111025 0 3.963242 0 0 0.118967 0 3.981269 0 0 0.052011 0.10569 0 3.951431 0
128
+ C C80 1 0.95879056 0.70104649 0.15725443 1 0 -0.157399 0 3.694931 0 0 -0.174828 0 3.940907 0 0 -0.181856 0 3.960689 0 0 -0.081637 -0.17037 0 3.927489 0
129
+ C C81 1 0.04121172 0.29895432 0.84274880 1 0 -0.157253 0 3.694913 0 0 -0.174629 0 3.94091 0 0 -0.181662 0 3.960691 0 0 -0.081556 -0.170167 0 3.927489 0
130
+ C C82 1 0.84430462 0.63150660 0.05491463 1 0 0.093729 0 3.762936 0 0 0.106172 0 3.990323 0 0 0.110231 0 4.011512 0 0 0.012302 0.103717 0 3.975929 0
131
+ C C83 1 0.15569540 0.36849313 0.94508365 1 0 0.093583 0 3.762928 0 0 0.10594 0 3.990422 0 0 0.109997 0 4.011609 0 0 0.012243 0.10348 0 3.976032 0
132
+ C C84 1 0.73144443 0.55862425 0.07606911 1 0 -0.163026 0 3.691463 0 0 -0.181838 0 3.942262 0 0 -0.189421 0 3.961988 0 0 -0.081401 -0.177283 0 3.929405 0
133
+ C C85 1 0.26855795 0.44137762 0.92393112 1 0 -0.162937 0 3.691367 0 0 -0.181717 0 3.942169 0 0 -0.189298 0 3.961895 0 0 -0.081362 -0.177163 0 3.929317 0
134
+ C C86 1 0.73467655 0.56335053 0.19718530 1 0 0.144692 0 3.69586 0 0 0.113772 0 3.948035 0 0 0.121485 0 3.966484 0 0 0.051752 0.10885 0 3.935134 0
135
+ C C87 1 0.26532124 0.43664812 0.80281232 1 0 0.14464 0 3.696017 0 0 0.113726 0 3.948177 0 0 0.121438 0 3.966629 0 0 0.051742 0.108811 0 3.935269 0
136
+ N N88 1 0.34809786 0.87182058 0.38303612 1 0 -0.443375 0 3.284585 0 0 -0.390871 0 3.536087 0 0 -0.412507 0 3.543881 0 0 -0.420191 -0.37602 0 3.530408 0
137
+ N N89 1 0.65190133 0.12818130 0.61696635 1 0 -0.443205 0 3.28467 0 0 -0.390663 0 3.536151 0 0 -0.412296 0 3.543951 0 0 -0.42007 -0.37582 0 3.530469 0
138
+ N N90 1 0.82538501 0.65432056 0.69627624 1 0 -0.337158 0 3.261116 0 0 -0.255517 0 3.52399 0 0 -0.276023 0 3.542387 0 0 -0.327966 -0.241523 0 3.511373 0
139
+ N N91 1 0.17461608 0.34567917 0.30372387 1 0 -0.337115 0 3.260975 0 0 -0.255479 0 3.523851 0 0 -0.275985 0 3.542246 0 0 -0.327946 -0.241483 0 3.511237 0
140
+ N N92 1 0.84335408 0.63360093 0.29596506 1 0 -0.334386 0 3.23747 0 0 -0.257185 0 3.500239 0 0 -0.277686 0 3.519663 0 0 -0.326213 -0.242891 0 3.487005 0
141
+ N N93 1 0.15664595 0.36639880 0.70403494 1 0 -0.334364 0 3.237418 0 0 -0.257167 0 3.500185 0 0 -0.277667 0 3.519609 0 0 -0.326234 -0.242874 0 3.48695 0
142
+ O O94 1 0.62041207 0.81676839 0.48195473 1 0 -0.634157 0 2.014027 0 0 -0.561416 0 2.256886 0 0 -0.590547 0 2.248622 0 0 -0.323244 -0.540305 0 2.262205 0
143
+ O O95 1 0.37958851 0.18323670 0.51804659 1 0 -0.634242 0 2.013992 0 0 -0.561539 0 2.256836 0 0 -0.590669 0 2.248573 0 0 -0.323296 -0.540413 0 2.262123 0
144
+ O O96 1 0.50835883 0.64106786 0.50596070 1 0 -0.639476 0 2.031146 0 0 -0.57079 0 2.262245 0 0 -0.598454 0 2.253961 0 0 -0.313171 -0.550846 0 2.266944 0
145
+ O O97 1 0.49164877 0.35893294 0.49404053 1 0 -0.639506 0 2.031322 0 0 -0.570848 0 2.262408 0 0 -0.598508 0 2.254127 0 0 -0.313214 -0.550906 0 2.267104 0
146
+ O O98 1 0.40426685 0.66801375 0.22057637 1 0 -0.565584 0 1.939621 0 0 -0.523212 0 2.171898 0 0 -0.544927 0 2.16801 0 0 -0.301843 -0.507753 0 2.17342 0
147
+ O O99 1 0.59573192 0.33199457 0.77942517 1 0 -0.565642 0 1.939313 0 0 -0.52322 0 2.171566 0 0 -0.544937 0 2.167684 0 0 -0.301829 -0.507759 0 2.173085 0
148
+ O O100 1 0.94023470 0.90117195 0.59334372 1 0 -0.641966 0 1.98076 0 0 -0.579327 0 2.22884 0 0 -0.60801 0 2.220087 0 0 -0.33016 -0.559551 0 2.235314 0
149
+ O O101 1 0.05976618 0.09882564 0.40665638 1 0 -0.641937 0 1.980658 0 0 -0.579304 0 2.228716 0 0 -0.607998 0 2.219991 0 0 -0.330153 -0.559535 0 2.235194 0
150
+ O O102 1 0.08111244 0.72525569 0.56053569 1 0 -0.674331 0 1.989003 0 0 -0.60492 0 2.220877 0 0 -0.632737 0 2.210391 0 0 -0.326393 -0.584795 0 2.227197 0
151
+ O O103 1 0.91888726 0.27474082 0.43946213 1 0 -0.674311 0 1.989124 0 0 -0.604882 0 2.220984 0 0 -0.6327 0 2.210498 0 0 -0.326363 -0.584766 0 2.2273 0
152
+ O O104 1 0.71451281 0.42879088 0.40013477 1 0 -0.849828 0 1.858995 0 0 -0.793497 0 2.063516 0 0 -0.816694 0 2.028495 0 0 -0.598341 -0.776779 0 2.087912 0
153
+ O O105 1 0.28548711 0.57120778 0.59986307 1 0 -0.849793 0 1.859016 0 0 -0.793457 0 2.063535 0 0 -0.816652 0 2.02851 0 0 -0.598329 -0.776738 0 2.087935 0
qmof_database/relaxed_structures/qmof-9bc55e5.cif ADDED
@@ -0,0 +1,188 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C10N2(ClO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.06306670
5
+ _cell_length_b 10.11602016
6
+ _cell_length_c 18.14500000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C10N2(ClO2)2
12
+ _chemical_formula_sum 'Zn4 H64 C40 N8 Cl8 O16'
13
+ _cell_volume 1296.46252106
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.43747428 0.44842635 0.13113144 1 0 0.980385 0 2.030957 0 0 0.814805 0 2.54271 0 0 0.859964 0 2.481896 0 1.197716 0 0.542692 0.78317 0 2.58434 0
50
+ Zn Zn1 1 0.06252525 0.55157363 0.63113144 1 0 0.980406 0 2.030929 0 0 0.814823 0 2.542674 0 0 0.859982 0 2.48186 0 1.197728 0 0.542688 0.783188 0 2.584303 0
51
+ Zn Zn2 1 0.56252902 0.94842535 0.36886911 1 0 0.980399 0 2.030948 0 0 0.81481 0 2.54269 0 0 0.859966 0 2.48188 0 1.197732 0 0.542704 0.783175 0 2.584317 0
52
+ Zn Zn3 1 0.93746956 0.05157562 0.86886801 1 0 0.980408 0 2.03096 0 0 0.814826 0 2.542719 0 0 0.859978 0 2.481905 0 1.197724 0 0.542702 0.783187 0 2.584347 0
53
+ H H4 1 0.94562324 0.39207118 0.83792229 1 0 0.10922 0 0.933165 0 0 0.117047 0 0.999142 0 0 0.119033 0 0.998263 0 0.126633 0 0.112316 0.115632 0 0.999625 0
54
+ H H5 1 0.55437676 0.60792583 0.33792339 1 0 0.109281 0 0.93314 0 0 0.117018 0 0.999204 0 0 0.119003 0 0.998327 0 0.12666 0 0.1123 0.115603 0 0.999686 0
55
+ H H6 1 0.05437865 0.89207315 0.66207771 1 0 0.109318 0 0.933064 0 0 0.11706 0 0.999125 0 0 0.119045 0 0.998247 0 0.126647 0 0.112313 0.115644 0 0.999606 0
56
+ H H7 1 0.44562371 0.10792683 0.16207716 1 0 0.10929 0 0.933135 0 0 0.117025 0 0.999188 0 0 0.11901 0 0.99831 0 0.126643 0 0.112304 0.11561 0 0.99967 0
57
+ H H8 1 0.05706728 0.54610113 0.86040066 1 0 0.106284 0 0.93227 0 0 0.117741 0 0.99398 0 0 0.119154 0 0.99391 0 0.118163 0 0.118126 0.116687 0 0.993996 0
58
+ H H9 1 0.44293225 0.45389787 0.36040176 1 0 0.106247 0 0.932188 0 0 0.117748 0 0.993841 0 0 0.119161 0 0.993771 0 0.118147 0 0.118121 0.116692 0 0.993862 0
59
+ H H10 1 0.94293319 0.04610113 0.63959824 1 0 0.106222 0 0.932168 0 0 0.117704 0 0.993854 0 0 0.119118 0 0.993782 0 0.118161 0 0.118103 0.116649 0 0.993873 0
60
+ H H11 1 0.55706680 0.95389885 0.13959769 1 0 0.106227 0 0.932217 0 0 0.117706 0 0.993889 0 0 0.119121 0 0.993817 0 0.118125 0 0.118114 0.116652 0 0.993907 0
61
+ H H12 1 0.83278557 0.67085473 0.79704271 1 0 0.108617 0 0.947293 0 0 0.115451 0 1.01586 0 0 0.117327 0 1.015305 0 0.116883 0 0.106655 0.114055 0 1.016434 0
62
+ H H13 1 0.66721301 0.32914229 0.29704381 1 0 0.10861 0 0.947243 0 0 0.115419 0 1.015862 0 0 0.117296 0 1.015305 0 0.116902 0 0.106629 0.114021 0 1.01644 0
63
+ H H14 1 0.16721349 0.17085968 0.70295508 1 0 0.10859 0 0.947236 0 0 0.115403 0 1.015857 0 0 0.117279 0 1.015301 0 0.116864 0 0.106629 0.114005 0 1.016434 0
64
+ H H15 1 0.33278887 0.82914228 0.20295619 1 0 0.108599 0 0.94727 0 0 0.115418 0 1.015887 0 0 0.117294 0 1.015331 0 0.116896 0 0.106633 0.11402 0 1.016465 0
65
+ H H16 1 0.75724189 0.51809703 0.75606779 1 0 0.112174 0 0.947002 0 0 0.118677 0 1.0165 0 0 0.120713 0 1.015604 0 0.156624 0 0.112778 0.116968 0 1.017528 0
66
+ H H17 1 0.74275527 0.48189900 0.25606779 1 0 0.112148 0 0.947078 0 0 0.118662 0 1.016562 0 0 0.120699 0 1.015667 0 0.156615 0 0.112786 0.116952 0 1.01759 0
67
+ H H18 1 0.24275574 0.01810396 0.74393221 1 0 0.112187 0 0.94701 0 0 0.118705 0 1.016491 0 0 0.120741 0 1.015595 0 0.156637 0 0.112799 0.116994 0 1.017521 0
68
+ H H19 1 0.25724520 0.98189899 0.24393221 1 0 0.112149 0 0.947076 0 0 0.11867 0 1.016559 0 0 0.120706 0 1.015665 0 0.156619 0 0.112786 0.11696 0 1.017588 0
69
+ H H20 1 0.71210003 0.29728193 0.92530945 1 0 0.118537 0 0.936248 0 0 0.129412 0 0.996469 0 0 0.131848 0 0.995279 0 0.171873 0 0.120845 0.127461 0 0.997647 0
70
+ H H21 1 0.78789996 0.70271608 0.42531055 1 0 0.11854 0 0.936261 0 0 0.12946 0 0.99642 0 0 0.131898 0 0.995226 0 0.171879 0 0.120871 0.127508 0 0.997598 0
71
+ H H22 1 0.28790044 0.79728192 0.57469055 1 0 0.118538 0 0.936242 0 0 0.12941 0 0.996468 0 0 0.131846 0 0.995277 0 0.171882 0 0.120851 0.127459 0 0.997645 0
72
+ H H23 1 0.21209909 0.20271806 0.07469110 1 0 0.118542 0 0.936241 0 0 0.129413 0 0.996452 0 0 0.131849 0 0.99526 0 0.171869 0 0.120849 0.127462 0 0.997629 0
73
+ H H24 1 0.60350272 0.40945549 0.98777349 1 0 0.093268 0 0.955981 0 0 0.100338 0 1.029242 0 0 0.102129 0 1.028072 0 0.120422 0 0.110108 0.098972 0 1.030151 0
74
+ H H25 1 0.89649868 0.59054252 0.48777404 1 0 0.093262 0 0.955961 0 0 0.100357 0 1.029199 0 0 0.102146 0 1.02803 0 0.12041 0 0.110117 0.098989 0 1.030114 0
75
+ H H26 1 0.39649774 0.90945548 0.51222651 1 0 0.093253 0 0.955991 0 0 0.100318 0 1.02926 0 0 0.102107 0 1.02809 0 0.120418 0 0.110105 0.098953 0 1.030167 0
76
+ H H27 1 0.10350037 0.09054450 0.01222706 1 0 0.093291 0 0.955951 0 0 0.100377 0 1.029173 0 0 0.102168 0 1.028002 0 0.120409 0 0.11013 0.099012 0 1.030081 0
77
+ H H28 1 0.01265456 0.32151280 0.96359824 1 0 0.120506 0 0.97306 0 0 0.129069 0 1.041178 0 0 0.131917 0 1.039986 0 0.153316 0 0.108448 0.126955 0 1.042176 0
78
+ H H29 1 0.48734213 0.67848422 0.46359658 1 0 0.120545 0 0.973088 0 0 0.129081 0 1.041224 0 0 0.131929 0 1.040035 0 0.153339 0 0.108451 0.12696 0 1.042228 0
79
+ H H30 1 0.98734591 0.82151280 0.53640342 1 0 0.120493 0 0.973105 0 0 0.129032 0 1.041226 0 0 0.131881 0 1.040035 0 0.153318 0 0.108427 0.126919 0 1.042224 0
80
+ H H31 1 0.51265550 0.17848620 0.03640231 1 0 0.120524 0 0.973061 0 0 0.129075 0 1.041187 0 0 0.131923 0 1.039998 0 0.153318 0 0.108441 0.126953 0 1.042193 0
81
+ H H32 1 0.90515923 0.40528092 0.03945219 1 0 0.12904 0 0.954821 0 0 0.138841 0 1.017861 0 0 0.141986 0 1.016261 0 0.166137 0 0.110148 0.136588 0 1.019185 0
82
+ H H33 1 0.59483935 0.59472005 0.53945219 1 0 0.129057 0 0.954834 0 0 0.138848 0 1.017867 0 0 0.141993 0 1.016269 0 0.166229 0 0.110146 0.136597 0 1.01919 0
83
+ H H34 1 0.09484266 0.90527795 0.46054836 1 0 0.12904 0 0.95488 0 0 0.13882 0 1.017912 0 0 0.141966 0 1.016313 0 0.166125 0 0.110126 0.136569 0 1.019235 0
84
+ H H35 1 0.40515970 0.09472006 0.96054781 1 0 0.129041 0 0.954827 0 0 0.138843 0 1.017865 0 0 0.141988 0 1.016265 0 0.166227 0 0.110145 0.136591 0 1.019188 0
85
+ H H36 1 0.39107234 0.45105485 0.89109231 1 0 0.104666 0 0.935456 0 0 0.114368 0 0.999961 0 0 0.115322 0 1.000523 0 0.085116 0 0.116389 0.113635 0 0.999535 0
86
+ H H37 1 0.10892719 0.54894315 0.39109286 1 0 0.104687 0 0.935377 0 0 0.114401 0 0.999859 0 0 0.115356 0 1.000419 0 0.085123 0 0.11641 0.113668 0 0.999432 0
87
+ H H38 1 0.60892671 0.95105584 0.60890769 1 0 0.104693 0 0.935422 0 0 0.114382 0 0.999929 0 0 0.115336 0 1.000491 0 0.085122 0 0.116389 0.113647 0 0.999504 0
88
+ H H39 1 0.89107328 0.04894316 0.10890824 1 0 0.104669 0 0.935423 0 0 0.11438 0 0.999933 0 0 0.115335 0 1.000495 0 0.085135 0 0.116394 0.113646 0 0.999508 0
89
+ H H40 1 0.54376805 0.38288773 0.82301791 1 0 0.114388 0 0.936677 0 0 0.124176 0 0.996332 0 0 0.126301 0 0.995476 0 0.152705 0 0.12063 0.122447 0 0.997224 0
90
+ H H41 1 0.95623053 0.61711127 0.32301791 1 0 0.114409 0 0.936667 0 0 0.12419 0 0.996313 0 0 0.126316 0 0.995457 0 0.152718 0 0.120636 0.122461 0 0.997205 0
91
+ H H42 1 0.45622959 0.88288970 0.67698264 1 0 0.114412 0 0.936655 0 0 0.124187 0 0.996319 0 0 0.126312 0 0.995463 0 0.152718 0 0.120633 0.122458 0 0.99721 0
92
+ H H43 1 0.04376852 0.11711028 0.17698319 1 0 0.114425 0 0.936595 0 0 0.124192 0 0.996299 0 0 0.126318 0 0.995443 0 0.152606 0 0.120626 0.122464 0 0.997191 0
93
+ H H44 1 0.48756159 0.66366712 0.94509341 1 0 0.112221 0 0.950842 0 0 0.121299 0 1.014275 0 0 0.123875 0 1.012931 0 0.145685 0 0.118125 0.119353 0 1.015372 0
94
+ H H45 1 0.01243794 0.33633187 0.44509397 1 0 0.11225 0 0.950839 0 0 0.121323 0 1.014269 0 0 0.1239 0 1.012924 0 0.145697 0 0.118132 0.119378 0 1.015363 0
95
+ H H46 1 0.51244030 0.16366713 0.55490548 1 0 0.112245 0 0.95084 0 0 0.121304 0 1.014295 0 0 0.12388 0 1.012951 0 0.145655 0 0.118132 0.119359 0 1.01539 0
96
+ H H47 1 0.98756111 0.83633285 0.05490714 1 0 0.112241 0 0.95081 0 0 0.121304 0 1.014257 0 0 0.123879 0 1.012913 0 0.145646 0 0.118119 0.11936 0 1.015351 0
97
+ H H48 1 0.64523389 0.76998265 0.89432295 1 0 0.115074 0 0.918611 0 0 0.122854 0 0.984871 0 0 0.12471 0 0.984028 0 0.122449 0 0.120528 0.121469 0 0.985541 0
98
+ H H49 1 0.85476610 0.23001832 0.39432406 1 0 0.115149 0 0.918636 0 0 0.122945 0 0.984859 0 0 0.124799 0 0.98402 0 0.122586 0 0.120564 0.121559 0 0.985529 0
99
+ H H50 1 0.35476516 0.26998463 0.60567594 1 0 0.115143 0 0.918615 0 0 0.122932 0 0.984859 0 0 0.124788 0 0.984017 0 0.122604 0 0.120558 0.121546 0 0.985529 0
100
+ H H51 1 0.14523436 0.73001832 0.10567594 1 0 0.115146 0 0.918609 0 0 0.122934 0 0.984835 0 0 0.124789 0 0.983995 0 0.12245 0 0.120558 0.121548 0 0.985505 0
101
+ H H52 1 0.51001359 0.74154360 0.78045688 1 0 0.143841 0 0.926098 0 0 0.155727 0 0.986141 0 0 0.15889 0 0.984045 0 0.149724 0 0.126828 0.153345 0 0.987973 0
102
+ H H53 1 0.98998782 0.25845638 0.28045632 1 0 0.14383 0 0.926139 0 0 0.155715 0 0.986184 0 0 0.158879 0 0.984089 0 0.149744 0 0.126826 0.153333 0 0.988018 0
103
+ H H54 1 0.48998546 0.24154756 0.71954092 1 0 0.143829 0 0.926121 0 0 0.155705 0 0.986164 0 0 0.158868 0 0.984071 0 0.149706 0 0.126813 0.153324 0 0.987996 0
104
+ H H55 1 0.01001548 0.75845440 0.21954312 1 0 0.143846 0 0.926117 0 0 0.155727 0 0.986151 0 0 0.15889 0 0.984057 0 0.149761 0 0.126811 0.153344 0 0.987984 0
105
+ H H56 1 0.33061559 0.67448066 0.83643318 1 0 0.127694 0 0.936831 0 0 0.137087 0 1.002796 0 0 0.139832 0 1.001292 0 0.110988 0 0.115494 0.135083 0 1.004069 0
106
+ H H57 1 0.16938535 0.32552031 0.33643263 1 0 0.12771 0 0.9368 0 0 0.13708 0 1.00279 0 0 0.139824 0 1.001284 0 0.110979 0 0.115489 0.135078 0 1.004063 0
107
+ H H58 1 0.66938487 0.17448067 0.66356737 1 0 0.127727 0 0.93684 0 0 0.13709 0 1.002828 0 0 0.139835 0 1.001322 0 0.110986 0 0.115492 0.135088 0 1.0041 0
108
+ H H59 1 0.83061654 0.82552030 0.16356848 1 0 0.127753 0 0.936817 0 0 0.137119 0 1.002796 0 0 0.139864 0 1.001291 0 0.11102 0 0.115504 0.135115 0 1.00407 0
109
+ H H60 1 0.91396702 0.68470998 0.95238137 1 0 0.110805 0 0.965901 0 0 0.11496 0 1.03693 0 0 0.117594 0 1.0353 0 0.159831 0 0.109071 0.11301 0 1.03823 0
110
+ H H61 1 0.58603298 0.31528901 0.45238247 1 0 0.110819 0 0.965894 0 0 0.114957 0 1.036928 0 0 0.11759 0 1.035301 0 0.159796 0 0.109072 0.113007 0 1.038227 0
111
+ H H62 1 0.08603345 0.18470999 0.54761753 1 0 0.110846 0 0.965888 0 0 0.114994 0 1.036921 0 0 0.11763 0 1.035292 0 0.159827 0 0.109083 0.113045 0 1.03822 0
112
+ H H63 1 0.41396607 0.81528999 0.04761753 1 0 0.110847 0 0.965898 0 0 0.114988 0 1.036922 0 0 0.117623 0 1.035292 0 0.159845 0 0.109084 0.113039 0 1.038221 0
113
+ H H64 1 0.75233326 0.61580739 0.01860513 1 0 0.107273 0 0.926552 0 0 0.118162 0 0.99009 0 0 0.119595 0 0.989658 0 0.119758 0 0.112985 0.116978 0 0.9906 0
114
+ H H65 1 0.74766673 0.38419160 0.51860623 1 0 0.107268 0 0.926556 0 0 0.118138 0 0.990102 0 0 0.119571 0 0.989672 0 0.11973 0 0.112978 0.116955 0 0.990611 0
115
+ H H66 1 0.24766721 0.11580740 0.48139377 1 0 0.107287 0 0.926571 0 0 0.118166 0 0.990112 0 0 0.119601 0 0.989682 0 0.119708 0 0.112996 0.116983 0 0.990622 0
116
+ H H67 1 0.25233090 0.88419258 0.98139377 1 0 0.107281 0 0.92657 0 0 0.11815 0 0.990109 0 0 0.119583 0 0.989679 0 0.119709 0 0.112987 0.116967 0 0.990619 0
117
+ C C68 1 0.92205557 0.49356960 0.85704988 1 0 -0.047245 0 3.460512 0 0 -0.100981 0 3.69707 0 0 -0.099218 0 3.707782 0 0.174742 0 -0.055869 -0.101963 0 3.689479 0
118
+ C C69 1 0.57794725 0.50643039 0.35704932 1 0 -0.047208 0 3.460487 0 0 -0.10087 0 3.696956 0 0 -0.099122 0 3.70766 0 0.17468 0 -0.055829 -0.101851 0 3.689365 0
119
+ C C70 1 0.07794773 0.99356959 0.64295123 1 0 -0.047292 0 3.460417 0 0 -0.100948 0 3.696915 0 0 -0.099198 0 3.707622 0 0.174677 0 -0.055858 -0.101927 0 3.689321 0
120
+ C C71 1 0.42205321 0.00643138 0.14295012 1 0 -0.047213 0 3.460465 0 0 -0.100891 0 3.697042 0 0 -0.099124 0 3.707751 0 0.174778 0 -0.055842 -0.101872 0 3.689449 0
121
+ C C72 1 0.78298142 0.57014912 0.80801819 1 0 -0.06318 0 3.478635 0 0 -0.117734 0 3.715812 0 0 -0.116617 0 3.726934 0 0.178854 0 -0.061434 -0.118588 0 3.708679 0
122
+ C C73 1 0.71701716 0.42984987 0.30801764 1 0 -0.063159 0 3.478658 0 0 -0.117736 0 3.715833 0 0 -0.11662 0 3.726955 0 0.178857 0 -0.06143 -0.11859 0 3.7087 0
123
+ C C74 1 0.21701621 0.07015209 0.69198126 1 0 -0.063153 0 3.478586 0 0 -0.117729 0 3.715761 0 0 -0.116612 0 3.726881 0 0.178854 0 -0.061421 -0.118583 0 3.708628 0
124
+ C C75 1 0.28298614 0.92984987 0.19198236 1 0 -0.063177 0 3.478652 0 0 -0.117766 0 3.715841 0 0 -0.116647 0 3.726958 0 0.178793 0 -0.06144 -0.118619 0 3.708708 0
125
+ C C76 1 0.66894738 0.40037682 0.93330670 1 0 -0.051116 0 3.472169 0 0 -0.105188 0 3.708467 0 0 -0.10375 0 3.719097 0 0.137325 0 -0.057862 -0.106082 0 3.701564 0
126
+ C C77 1 0.83105261 0.59962119 0.43330725 1 0 -0.05115 0 3.472137 0 0 -0.105251 0 3.708356 0 0 -0.103828 0 3.71897 0 0.137359 0 -0.057923 -0.106144 0 3.701453 0
127
+ C C78 1 0.33105308 0.90037780 0.56669330 1 0 -0.051099 0 3.472162 0 0 -0.105167 0 3.708425 0 0 -0.103737 0 3.719042 0 0.137342 0 -0.057871 -0.106061 0 3.701522 0
128
+ C C79 1 0.16894644 0.09962317 0.06669441 1 0 -0.051181 0 3.472064 0 0 -0.105194 0 3.70828 0 0 -0.103753 0 3.718902 0 0.137371 0 -0.057896 -0.106089 0 3.701377 0
129
+ C C80 1 0.98183272 0.41911245 0.98714301 1 0 -0.210646 0 3.517424 0 0 -0.266128 0 3.754483 0 0 -0.26912 0 3.760641 0 0.093002 0 -0.070523 -0.264178 0 3.750793 0
130
+ C C81 1 0.51816869 0.58088655 0.48714301 1 0 -0.210636 0 3.517673 0 0 -0.266101 0 3.754668 0 0 -0.269109 0 3.760817 0 0.092724 0 -0.070493 -0.264144 0 3.750982 0
131
+ C C82 1 0.01817058 0.91911145 0.51285699 1 0 -0.210586 0 3.517511 0 0 -0.265969 0 3.754449 0 0 -0.268972 0 3.760604 0 0.092985 0 -0.070428 -0.26402 0 3.750758 0
132
+ C C83 1 0.48183320 0.08088754 0.01285699 1 0 -0.210654 0 3.517486 0 0 -0.266129 0 3.75455 0 0 -0.269123 0 3.760711 0 0.092897 0 -0.070507 -0.264173 0 3.750866 0
133
+ C C84 1 0.53728503 0.44616657 0.87169468 1 0 -0.054471 0 3.491962 0 0 -0.107762 0 3.728737 0 0 -0.105794 0 3.739252 0 0.196539 0 -0.058753 -0.108903 0 3.721702 0
134
+ C C85 1 0.96271496 0.55383243 0.37169468 1 0 -0.054514 0 3.491769 0 0 -0.107794 0 3.728522 0 0 -0.105828 0 3.739038 0 0.196547 0 -0.058779 -0.108936 0 3.721492 0
135
+ C C86 1 0.46271544 0.94616755 0.62830532 1 0 -0.054544 0 3.49188 0 0 -0.107804 0 3.728611 0 0 -0.105837 0 3.739126 0 0.196538 0 -0.058772 -0.108946 0 3.721582 0
136
+ C C87 1 0.03728409 0.05383244 0.12830587 1 0 -0.054481 0 3.491808 0 0 -0.107813 0 3.728681 0 0 -0.105847 0 3.739195 0 0.196618 0 -0.058752 -0.108955 0 3.721651 0
137
+ C C88 1 0.62112255 0.66923552 0.91434059 1 0 -0.060569 0 3.472183 0 0 -0.113996 0 3.710749 0 0 -0.11263 0 3.721204 0 0.168098 0 -0.059274 -0.114757 0 3.703585 0
138
+ C C89 1 0.87887744 0.33076150 0.41434059 1 0 -0.060726 0 3.472275 0 0 -0.114179 0 3.710854 0 0 -0.112813 0 3.721309 0 0.167926 0 -0.059364 -0.114938 0 3.703691 0
139
+ C C90 1 0.37887792 0.16923750 0.58565886 1 0 -0.060713 0 3.47224 0 0 -0.114153 0 3.710824 0 0 -0.112787 0 3.72128 0 0.16794 0 -0.059364 -0.114913 0 3.703661 0
140
+ C C91 1 0.12112161 0.83076347 0.08565996 1 0 -0.060681 0 3.472199 0 0 -0.114093 0 3.710739 0 0 -0.112725 0 3.721191 0 0.168134 0 -0.059313 -0.114854 0 3.703578 0
141
+ C C92 1 0.44821749 0.64804240 0.79969303 1 0 -0.202412 0 3.497656 0 0 -0.258073 0 3.737804 0 0 -0.260706 0 3.743801 0 0.179529 0 -0.061713 -0.256294 0 3.733897 0
142
+ C C93 1 0.05178062 0.35195758 0.29969248 1 0 -0.202449 0 3.497692 0 0 -0.258097 0 3.737835 0 0 -0.260726 0 3.743829 0 0.179546 0 -0.061701 -0.256321 0 3.733928 0
143
+ C C94 1 0.55177873 0.14804538 0.70030642 1 0 -0.202569 0 3.497845 0 0 -0.258175 0 3.737951 0 0 -0.260809 0 3.743949 0 0.179502 0 -0.061743 -0.256399 0 3.734045 0
144
+ C C95 1 0.94822126 0.85195659 0.20030807 1 0 -0.202609 0 3.497797 0 0 -0.258198 0 3.737892 0 0 -0.26083 0 3.743886 0 0.179249 0 -0.061725 -0.256418 0 3.73399 0
145
+ C C96 1 0.36979546 0.56923473 0.73436208 1 0 0.679286 0 3.894141 0 0 0.632676 0 4.196165 0 0 0.665964 0 4.189477 0 1.617343 0 0.203184 0.61003 0 4.199854 0
146
+ C C97 1 0.13020548 0.43076624 0.23436153 1 0 0.679302 0 3.894062 0 0 0.632711 0 4.196062 0 0 0.665996 0 4.18938 0 1.617384 0 0.203181 0.610068 0 4.19975 0
147
+ C C98 1 0.63020076 0.06924067 0.76563847 1 0 0.679379 0 3.894047 0 0 0.632759 0 4.196076 0 0 0.666048 0 4.189388 0 1.617374 0 0.203227 0.610114 0 4.199764 0
148
+ C C99 1 0.86979782 0.93076327 0.26563902 1 0 0.679325 0 3.89408 0 0 0.632711 0 4.196101 0 0 0.666 0 4.189411 0 1.61738 0 0.203167 0.610064 0 4.199791 0
149
+ C C100 1 0.17012865 0.48746740 0.00275448 1 0 0.69321 0 3.869626 0 0 0.6418 0 4.17743 0 0 0.675878 0 4.168271 0 1.641482 0 0.212301 0.618569 0 4.18296 0
150
+ C C101 1 0.32987937 0.51253061 0.50275338 1 0 0.693122 0 3.869866 0 0 0.641774 0 4.177556 0 0 0.675853 0 4.168397 0 1.640804 0 0.212301 0.618545 0 4.183083 0
151
+ C C102 1 0.82987040 0.98747134 0.49724718 1 0 0.693058 0 3.869964 0 0 0.641591 0 4.177829 0 0 0.675666 0 4.168677 0 1.641621 0 0.212201 0.618363 0 4.183354 0
152
+ C C103 1 0.67012817 0.01253161 0.99724552 1 0 0.693194 0 3.869643 0 0 0.64178 0 4.177454 0 0 0.675858 0 4.168297 0 1.641513 0 0.212265 0.61855 0 4.182981 0
153
+ C C104 1 0.78992033 0.62163676 0.95997796 1 0 -0.057545 0 3.48282 0 0 -0.113104 0 3.720395 0 0 -0.111329 0 3.730728 0 0.170158 0 -0.062625 -0.114181 0 3.713558 0
154
+ C C105 1 0.71007824 0.37836322 0.45997906 1 0 -0.057587 0 3.482889 0 0 -0.113088 0 3.720404 0 0 -0.111329 0 3.730726 0 0.170165 0 -0.062598 -0.114165 0 3.713567 0
155
+ C C106 1 0.21008013 0.12163578 0.54002094 1 0 -0.057677 0 3.482962 0 0 -0.113218 0 3.720533 0 0 -0.111459 0 3.730862 0 0.170171 0 -0.062631 -0.114295 0 3.713697 0
156
+ C C107 1 0.28991939 0.87836420 0.04002094 1 0 -0.057661 0 3.482941 0 0 -0.11315 0 3.720433 0 0 -0.111378 0 3.730767 0 0.170181 0 -0.06262 -0.114228 0 3.713598 0
157
+ N N108 1 0.84524191 0.48487151 0.93470212 1 0 0.099523 0 3.319555 0 0 0.197025 0 3.531 0 0 0.188837 0 3.552018 0 -0.924595 0 -0.212392 0.202404 0 3.516764 0
158
+ N N109 1 0.65475808 0.51512649 0.43470322 1 0 0.099527 0 3.319655 0 0 0.197 0 3.531079 0 0 0.188878 0 3.552003 0 -0.924612 0 -0.212391 0.202373 0 3.516849 0
159
+ N N110 1 0.15475856 0.98487249 0.56529733 1 0 0.099609 0 3.319637 0 0 0.197085 0 3.531052 0 0 0.188946 0 3.552003 0 -0.924605 0 -0.212374 0.202458 0 3.516824 0
160
+ N N111 1 0.34524097 0.01512749 0.06529678 1 0 0.099542 0 3.319568 0 0 0.197016 0 3.530963 0 0 0.188826 0 3.551981 0 -0.924594 0 -0.212407 0.202394 0 3.516729 0
161
+ N N112 1 0.59584316 0.58234661 0.84708956 1 0 0.102884 0 3.33225 0 0 0.197625 0 3.54686 0 0 0.189512 0 3.567781 0 -0.935933 0 -0.214483 0.203081 0 3.532519 0
162
+ N N113 1 0.90415400 0.41765239 0.34709011 1 0 0.102945 0 3.332153 0 0 0.19767 0 3.546783 0 0 0.189557 0 3.567704 0 -0.935912 0 -0.214451 0.203127 0 3.53244 0
163
+ N N114 1 0.40415447 0.08234760 0.65290989 1 0 0.102983 0 3.332256 0 0 0.19772 0 3.546857 0 0 0.189607 0 3.567778 0 -0.935925 0 -0.214445 0.203177 0 3.532514 0
164
+ N N115 1 0.09584505 0.91765337 0.15291044 1 0 0.103022 0 3.332161 0 0 0.197722 0 3.546865 0 0 0.189608 0 3.567788 0 -0.9357 0 -0.21445 0.203177 0 3.532524 0
165
+ Cl Cl116 1 0.68803116 0.30522478 0.12916506 1 0 -0.574045 0 0.934876 0 0 -0.506932 0 1.204681 0 0 -0.523993 0 1.182046 0 -0.674712 0 -0.290964 -0.494639 0 1.219972 0
166
+ Cl Cl117 1 0.81196883 0.69477422 0.62916671 1 0 -0.574029 0 0.934866 0 0 -0.506946 0 1.204699 0 0 -0.524007 0 1.182065 0 -0.674728 0 -0.290961 -0.494654 0 1.219991 0
167
+ Cl Cl118 1 0.31196789 0.80522675 0.37083439 1 0 -0.574018 0 0.934869 0 0 -0.506923 0 1.204698 0 0 -0.523982 0 1.182063 0 -0.674713 0 -0.290956 -0.494632 0 1.21999 0
168
+ Cl Cl119 1 0.18803164 0.19477521 0.87083384 1 0 -0.574022 0 0.934851 0 0 -0.506946 0 1.204687 0 0 -0.524006 0 1.182053 0 -0.674711 0 -0.290961 -0.494647 0 1.219973 0
169
+ Cl Cl120 1 0.55141770 0.65096549 0.14683053 1 0 -0.561201 0 0.975192 0 0 -0.497281 0 1.264296 0 0 -0.512148 0 1.236344 0 -0.648792 0 -0.285605 -0.486901 0 1.283625 0
170
+ Cl Cl121 1 0.94858229 0.34903351 0.64683053 1 0 -0.5612 0 0.975191 0 0 -0.497276 0 1.264298 0 0 -0.512147 0 1.236348 0 -0.648776 0 -0.285602 -0.486898 0 1.283626 0
171
+ Cl Cl122 1 0.44858843 0.15096451 0.35316616 1 0 -0.561226 0 0.975228 0 0 -0.497288 0 1.264318 0 0 -0.512153 0 1.236364 0 -0.648751 0 -0.285604 -0.486914 0 1.283651 0
172
+ Cl Cl123 1 0.05140826 0.84903449 0.85316892 1 0 -0.561214 0 0.975232 0 0 -0.497296 0 1.264339 0 0 -0.512155 0 1.236379 0 -0.64877 0 -0.285602 -0.486917 0 1.28367 0
173
+ O O124 1 0.22798879 0.63269941 0.70646073 1 0 -0.641675 0 2.044158 0 0 -0.569489 0 2.316315 0 0 -0.599356 0 2.302646 0 -1.17382 0 -0.340585 -0.548411 0 2.325023 0
174
+ O O125 1 0.27200932 0.36730354 0.20646073 1 0 -0.641607 0 2.044158 0 0 -0.56945 0 2.316332 0 0 -0.599314 0 2.302664 0 -1.173864 0 -0.340563 -0.548373 0 2.32504 0
175
+ O O126 1 0.77199894 0.13270634 0.79354257 1 0 -0.64165 0 2.044216 0 0 -0.569476 0 2.31639 0 0 -0.59934 0 2.302719 0 -1.173872 0 -0.340573 -0.548398 0 2.325098 0
176
+ O O127 1 0.72799822 0.86729958 0.29354202 1 0 -0.641612 0 2.044197 0 0 -0.56943 0 2.316367 0 0 -0.599295 0 2.302697 0 -1.173893 0 -0.340565 -0.548352 0 2.325074 0
177
+ O O128 1 0.43600466 0.46147101 0.71395260 1 0 -0.603117 0 1.924813 0 0 -0.564031 0 2.151654 0 0 -0.586094 0 2.143121 0 -1.179913 0 -0.319038 -0.548507 0 2.157064 0
178
+ O O129 1 0.06399345 0.53853194 0.21395260 1 0 -0.603166 0 1.924756 0 0 -0.564081 0 2.151574 0 0 -0.586147 0 2.143055 0 -1.179917 0 -0.319051 -0.548553 0 2.156979 0
179
+ O O130 1 0.56399297 0.96147298 0.78604740 1 0 -0.60317 0 1.924637 0 0 -0.564081 0 2.151487 0 0 -0.586143 0 2.142951 0 -1.179833 0 -0.319079 -0.54856 0 2.156905 0
180
+ O O131 1 0.93600702 0.03853195 0.28604740 1 0 -0.603166 0 1.92471 0 0 -0.564084 0 2.151557 0 0 -0.586153 0 2.143031 0 -1.179912 0 -0.319049 -0.548556 0 2.156961 0
181
+ O O132 1 0.27680894 0.41159961 0.04208046 1 0 -0.659225 0 2.081153 0 0 -0.586247 0 2.363027 0 0 -0.614509 0 2.346246 0 -1.204249 0 -0.336347 -0.566154 0 2.373755 0
182
+ O O133 1 0.22319767 0.58839938 0.54207991 1 0 -0.65918 0 2.081106 0 0 -0.586218 0 2.36293 0 0 -0.61448 0 2.346146 0 -1.204151 0 -0.336319 -0.566125 0 2.373656 0
183
+ O O134 1 0.72319436 0.91159763 0.45792009 1 0 -0.659205 0 2.081129 0 0 -0.586217 0 2.363009 0 0 -0.614479 0 2.34623 0 -1.204217 0 -0.336353 -0.566124 0 2.373735 0
184
+ O O135 1 0.77680846 0.08840137 0.95792009 1 0 -0.659237 0 2.081165 0 0 -0.586237 0 2.362993 0 0 -0.614497 0 2.346211 0 -1.20428 0 -0.336332 -0.566143 0 2.373719 0
185
+ O O136 1 0.20907774 0.59965677 0.97871370 1 0 -0.602467 0 1.948481 0 0 -0.552183 0 2.177692 0 0 -0.57511 0 2.170716 0 -1.189068 0 -0.310184 -0.536318 0 2.182149 0
186
+ O O137 1 0.29092037 0.40033926 0.47871425 1 0 -0.602482 0 1.948543 0 0 -0.552209 0 2.177703 0 0 -0.575136 0 2.170724 0 -1.188308 0 -0.310228 -0.536344 0 2.18216 0
187
+ O O138 1 0.79092698 0.09965085 0.52128575 1 0 -0.60236 0 1.948822 0 0 -0.552051 0 2.178061 0 0 -0.574974 0 2.171087 0 -1.189194 0 -0.310115 -0.536188 0 2.182515 0
188
+ O O139 1 0.70907585 0.90034320 0.02128520 1 0 -0.602452 0 1.948472 0 0 -0.552162 0 2.177687 0 0 -0.575089 0 2.170713 0 -1.189078 0 -0.31017 -0.536298 0 2.182141 0
qmof_database/relaxed_structures/qmof-a04911c.cif ADDED
@@ -0,0 +1,357 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH27C39(N3O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.44085599
5
+ _cell_length_b 16.94052336
6
+ _cell_length_c 23.62267964
7
+ _cell_angle_alpha 90.00056068
8
+ _cell_angle_beta 95.05951630
9
+ _cell_angle_gamma 90.00039014
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH27C39(N3O4)2
12
+ _chemical_formula_sum 'Cd4 H108 C156 N24 O32'
13
+ _cell_volume 3763.32632284
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.63309640 0.66797197 0.75054006 1 1.263831 0 0.775003 0.848112 0 2.206882 0
35
+ Cd Cd1 1 0.36691558 0.16797215 0.74945792 1 1.263778 0 0.775012 0.848196 0 2.206763 0
36
+ Cd Cd2 1 0.36690081 0.33202574 0.24945554 1 1.263659 0 0.774957 0.848034 0 2.206917 0
37
+ Cd Cd3 1 0.63309548 0.83203029 0.25054153 1 1.263622 0 0.775045 0.848251 0 2.206675 0
38
+ H H4 1 0.62429128 0.44286112 0.17042541 1 0.653921 0 0.296562 0.358752 0 0.99219 0
39
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40
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qmof_database/relaxed_structures/qmof-a2d74ff.cif ADDED
@@ -0,0 +1,243 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mn3H42C30(N4O11)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.33036579
5
+ _cell_length_b 12.42245526
6
+ _cell_length_c 22.80852759
7
+ _cell_angle_alpha 90.00331482
8
+ _cell_angle_beta 101.18214622
9
+ _cell_angle_gamma 90.00056797
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mn3H42C30(N4O11)2
12
+ _chemical_formula_sum 'Mn6 H84 C60 N16 O44'
13
+ _cell_volume 2593.45841801
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 0.94674435 0.19209077 0.31225856 1 1.53726 4.591463 0.601778 1.045438 4.697351 2.226913 4.519
35
+ Mn Mn1 1 0.44674913 0.80792922 0.81225300 1 1.537394 4.591418 0.601812 1.045476 4.697552 2.226894 4.519
36
+ Mn Mn2 1 0.61650225 0.35678398 0.28083734 1 1.535 4.54938 0.598174 1.07159 4.663998 2.274407 4.485
37
+ Mn Mn3 1 0.11651859 0.64325035 0.78082753 1 1.535251 4.549304 0.598267 1.07176 4.663853 2.274213 4.485
38
+ Mn Mn4 1 0.22048114 0.33437440 0.27508675 1 1.531573 4.553584 0.602972 1.049446 4.672757 2.283629 4.488
39
+ Mn Mn5 1 0.72047562 0.66564642 0.77509693 1 1.531579 4.553567 0.602963 1.049345 4.672857 2.283707 4.488
40
+ H H6 1 0.39325325 0.18322984 0.25305288 1 0.642796 0.002225 0.29438 0.377944 0.001525 0.971866 0.003
41
+ H H7 1 0.89326226 0.81680602 0.75305192 1 0.642657 0.002225 0.294471 0.378013 0.001523 0.971715 0.003
42
+ H H8 1 0.47130244 0.21013264 0.32185201 1 0.655198 0.001498 0.29454 0.3783 0.001094 0.971351 0.002
43
+ H H9 1 0.97131176 0.78990867 0.82184978 1 0.655194 0.0015 0.294438 0.378047 0.001094 0.971681 0.002
44
+ H H10 1 0.51442437 0.49235671 0.35811316 1 0.596706 0.001465 0.320292 0.393486 0.000764 0.890073 0.001
45
+ H H11 1 0.01450563 0.50767217 0.85809912 1 0.596815 0.001467 0.320319 0.39342 0.000765 0.89043 0.001
46
+ H H12 1 0.45651660 0.38306982 0.37523110 1 0.644732 0.001194 0.295668 0.382757 0.000487 0.957382 0.001
47
+ H H13 1 0.95652322 0.61694724 0.87521136 1 0.64481 0.001195 0.295694 0.382635 0.000487 0.957441 0.001
48
+ H H14 1 0.16326690 0.95369399 0.14195607 1 0.102938 5.8e-05 0.109899 0.085252 7e-06 1.014124 0.0
49
+ H H15 1 0.66327380 0.04628816 0.64194860 1 0.103097 5.8e-05 0.10996 0.085407 7e-06 1.013923 0.0
50
+ H H16 1 0.22058545 0.86627193 0.20400038 1 0.082012 0.00015 0.110111 0.086456 8.5e-05 0.990218 0.0
51
+ H H17 1 0.72060917 0.13372204 0.70399310 1 0.082329 0.000149 0.110131 0.086455 8.5e-05 0.990151 0.0
52
+ H H18 1 0.96914855 0.02799740 0.20035603 1 0.112669 0.00031 0.106982 0.131586 -0.000223 1.017712 0.0
53
+ H H19 1 0.46916161 0.97199401 0.70034405 1 0.113102 0.00031 0.107048 0.131531 -0.000223 1.01763 0.0
54
+ H H20 1 0.06179360 0.95607632 0.26222281 1 0.07628 0.000535 0.111114 0.138699 7.5e-05 0.98856 0.0
55
+ H H21 1 0.56178081 0.04394518 0.76221102 1 0.076865 0.000534 0.111048 0.138553 7.5e-05 0.988611 0.0
56
+ H H22 1 0.73557084 0.56004241 0.17924358 1 0.119575 -1.1e-05 0.121681 0.106901 -0.00028 0.99212 0.0
57
+ H H23 1 0.23557868 0.43993859 0.67924903 1 0.119714 -1.1e-05 0.121648 0.10685 -0.00028 0.99216 0.0
58
+ H H24 1 0.80163140 0.64024920 0.24336422 1 0.099386 0.000244 0.111551 0.086651 -0.000126 1.006775 0.0
59
+ H H25 1 0.30164675 0.35974150 0.74336600 1 0.099562 0.000244 0.11154 0.086632 -0.000126 1.006667 0.0
60
+ H H26 1 0.05430198 0.55927234 0.24810958 1 0.125192 0.00191 0.109762 0.1408 0.00086 1.014955 0.001
61
+ H H27 1 0.55430950 0.44072748 0.74811548 1 0.125131 0.00191 0.109775 0.140771 0.00086 1.015082 0.001
62
+ H H28 1 0.98284746 0.47567959 0.18713000 1 0.068758 0.002442 0.107905 0.134815 0.001044 0.979834 0.001
63
+ H H29 1 0.48286555 0.52429684 0.68713062 1 0.06887 0.002442 0.107929 0.134861 0.001045 0.979799 0.001
64
+ H H30 1 0.74384172 0.87919784 0.00230466 1 0.078483 7e-05 0.116973 0.101591 -6e-05 0.974084 0.0
65
+ H H31 1 0.24389942 0.12077576 0.50228965 1 0.079449 7e-05 0.117096 0.101553 -6e-05 0.97423 0.0
66
+ H H32 1 0.63233891 0.76702695 0.01339910 1 0.063984 0.000141 0.11104 0.089294 -6.6e-05 0.996213 0.0
67
+ H H33 1 0.13237368 0.23293492 0.51338619 1 0.063224 0.000141 0.111138 0.089495 -6.6e-05 0.996147 0.0
68
+ H H34 1 0.92104974 0.75623443 0.96723837 1 0.080755 0.000898 0.107702 0.133563 0.000415 0.991457 0.0
69
+ H H35 1 0.42107784 0.24374140 0.46721974 1 0.080737 0.000897 0.107683 0.133556 0.000414 0.991237 0.0
70
+ H H36 1 0.82578327 0.64255867 0.98600264 1 0.056884 0.001081 0.108564 0.132048 0.000561 0.960962 0.001
71
+ H H37 1 0.32584390 0.35741602 0.48600955 1 0.057358 0.001081 0.10864 0.132145 0.00056 0.961096 0.001
72
+ H H38 1 0.62885765 0.15968061 0.49627542 1 0.121021 0.000105 0.111963 0.091755 4.5e-05 1.024734 0.0
73
+ H H39 1 0.12884456 0.84031302 0.99628477 1 0.120607 0.000105 0.111896 0.091622 4.5e-05 1.024762 0.0
74
+ H H40 1 0.71751047 0.03899307 0.48150761 1 0.071463 7.5e-05 0.115094 0.097672 -1e-05 0.975068 0.0
75
+ H H41 1 0.21749648 0.96100127 0.98152552 1 0.071652 7.5e-05 0.115087 0.097734 -1e-05 0.975009 0.0
76
+ H H42 1 0.83137460 0.26506116 0.45936745 1 0.081718 0.000899 0.115683 0.144063 0.000278 0.945804 0.001
77
+ H H43 1 0.33132145 0.73492927 0.95935880 1 0.082009 0.000899 0.115693 0.144124 0.000278 0.945794 0.001
78
+ H H44 1 0.89838060 0.14247896 0.43665579 1 0.084544 0.00139 0.108246 0.13006 0.000661 1.016129 0.001
79
+ H H45 1 0.39838645 0.85751037 0.93667600 1 0.084701 0.001388 0.108272 0.130048 0.00066 1.016057 0.001
80
+ H H46 1 0.05203390 0.35162170 0.68819661 1 0.09215 0.000151 0.114926 0.089228 -0.00019 1.039942 0.0
81
+ H H47 1 0.55202983 0.64837659 0.18818813 1 0.092362 0.000151 0.114894 0.08924 -0.00019 1.040135 0.0
82
+ H H48 1 0.92482952 0.40554264 0.62757804 1 0.091242 0.000137 0.119497 0.107449 -3.6e-05 0.953449 0.0
83
+ H H49 1 0.42481213 0.59445040 0.12757026 1 0.09144 0.000137 0.119523 0.107468 -3.6e-05 0.953329 0.0
84
+ H H50 1 0.83831388 0.30132644 0.73853579 1 0.066868 0.001721 0.104596 0.12753 0.000945 0.96801 0.001
85
+ H H51 1 0.33832037 0.69870346 0.23852930 1 0.06623 0.001722 0.104631 0.127654 0.000945 0.967862 0.001
86
+ H H52 1 0.72185218 0.37222603 0.68127904 1 0.078957 0.000941 0.103565 0.126969 0.0004 0.987036 0.0
87
+ H H53 1 0.22185425 0.62778165 0.18128003 1 0.078901 0.000941 0.103549 0.126927 0.000401 0.987015 0.0
88
+ H H54 1 0.21094106 0.98180465 0.60026342 1 0.058364 5.1e-05 0.107672 0.084452 1e-05 0.989559 0.0
89
+ H H55 1 0.71095842 0.01818873 0.10027012 1 0.058529 5.1e-05 0.10764 0.08435 1e-05 0.98967 0.0
90
+ H H56 1 0.22643454 0.02535850 0.67592361 1 0.11166 0.000212 0.112845 0.091909 -0.000133 1.028203 0.0
91
+ H H57 1 0.72643563 0.97465589 0.17592890 1 0.111622 0.000212 0.112819 0.091885 -0.000133 1.028292 0.0
92
+ H H58 1 0.05075407 0.83553421 0.61441687 1 0.082647 0.001098 0.09947 0.117257 0.000549 0.996675 0.001
93
+ H H59 1 0.55075613 0.16445949 0.11442211 1 0.082819 0.001096 0.09941 0.117183 0.000548 0.996788 0.001
94
+ H H60 1 0.99457788 0.90159869 0.67457067 1 0.118041 0.001745 0.108259 0.140558 0.000904 1.005861 0.001
95
+ H H61 1 0.49458160 0.09840386 0.17457483 1 0.118387 0.001743 0.108222 0.140481 0.000903 1.005928 0.001
96
+ H H62 1 0.67902972 0.79796639 0.30479965 1 0.119146 9.3e-05 0.111374 0.136702 3.3e-05 1.020863 0.0
97
+ H H63 1 0.17902825 0.20202265 0.80480603 1 0.119249 9.3e-05 0.111416 0.136783 3.3e-05 1.020718 0.0
98
+ H H64 1 0.69143762 0.76185930 0.38195983 1 0.016049 0.000649 0.100228 0.106684 0.000376 0.987388 0.0
99
+ H H65 1 0.19142957 0.23814444 0.88196638 1 0.015843 0.00065 0.100246 0.106644 0.000376 0.98766 0.0
100
+ H H66 1 0.80912141 0.70006934 0.33874275 1 0.072244 0.00054 0.110951 0.131117 0.000229 0.982613 0.0
101
+ H H67 1 0.30911954 0.29992989 0.83875219 1 0.072382 0.000541 0.110963 0.131101 0.000229 0.982455 0.0
102
+ H H68 1 0.05131363 0.90885813 0.42138885 1 0.102865 0.000297 0.117495 0.142733 -0.00016 0.987822 0.0
103
+ H H69 1 0.55129974 0.09115116 0.92139732 1 0.103037 0.000298 0.11744 0.14271 -0.00016 0.988 0.0
104
+ H H70 1 0.04110200 0.76750667 0.40369422 1 0.05362 0.000348 0.110047 0.122221 0.000212 0.973511 0.0
105
+ H H71 1 0.54109437 0.23250227 0.90371204 1 0.05325 0.000348 0.110065 0.12228 0.000212 0.973538 0.0
106
+ H H72 1 0.93572223 0.82322871 0.45433207 1 0.077741 0.000297 0.105303 0.122872 0.000176 0.992095 0.0
107
+ H H73 1 0.43570352 0.17677806 0.95434370 1 0.077384 0.000298 0.105419 0.122956 0.000176 0.992108 0.0
108
+ H H74 1 0.75960839 0.96040030 0.29622401 1 0.127862 0.000871 0.129627 0.061168 0.000168 0.98604 0.0
109
+ H H75 1 0.25961639 0.03959165 0.79622473 1 0.127581 0.000872 0.129643 0.061302 0.000168 0.986003 0.0
110
+ H H76 1 0.90337076 0.27659354 0.05952996 1 0.055274 0.000966 0.108746 0.11904 0.000602 0.969912 0.0
111
+ H H77 1 0.40336645 0.72339053 0.55952450 1 0.055503 0.000965 0.108757 0.118976 0.000602 0.969933 0.0
112
+ H H78 1 0.94541788 0.26653952 0.13942163 1 0.095164 0.000176 0.119542 0.14295 -0.000575 0.995128 0.0
113
+ H H79 1 0.44540511 0.73345251 0.63941668 1 0.094439 0.000176 0.119583 0.142968 -0.000574 0.995051 0.0
114
+ H H80 1 0.92230031 0.14695198 0.09413939 1 0.044681 0.000483 0.107723 0.12612 0.000259 0.994245 0.0
115
+ H H81 1 0.42229868 0.85303588 0.59413955 1 0.044888 0.000483 0.107659 0.126036 0.000259 0.994208 0.0
116
+ H H82 1 0.28646336 0.16477029 0.05827998 1 0.084509 0.000138 0.108106 0.120443 6e-05 1.028902 0.0
117
+ H H83 1 0.78646084 0.83520311 0.55828216 1 0.084652 0.000138 0.10819 0.120514 6e-05 1.028933 0.0
118
+ H H84 1 0.12424486 0.20091036 0.00639166 1 0.035575 0.000651 0.103109 0.112855 0.000375 0.981929 0.0
119
+ H H85 1 0.62424130 0.79905715 0.50639130 1 0.036271 0.000651 0.103173 0.112834 0.000375 0.981884 0.0
120
+ H H86 1 0.12587311 0.08336272 0.05151982 1 0.094115 0.000778 0.108074 0.132831 0.000468 1.0104 0.0
121
+ H H87 1 0.62587849 0.91661682 0.55152214 1 0.094304 0.000778 0.10809 0.13281 0.000468 1.010384 0.0
122
+ H H88 1 0.32963547 0.27417312 0.13396625 1 0.091627 0.001118 0.130855 0.057933 0.000375 0.981179 0.0
123
+ H H89 1 0.82962647 0.72581103 0.63396401 1 0.091699 0.001117 0.130876 0.058004 0.000374 0.981182 0.0
124
+ C C90 1 0.97582795 0.75923730 0.19211772 1 1.813263 0.000211 0.345098 0.554522 0.000191 4.156514 0.0
125
+ C C91 1 0.47584204 0.24075571 0.69211301 1 1.812223 0.000211 0.34492 0.5542 0.000191 4.156611 0.0
126
+ C C92 1 0.79427908 0.69246192 0.10739558 1 1.801864 0.000356 0.340425 0.550722 0.000354 4.161009 0.0
127
+ C C93 1 0.29429729 0.30751513 0.60739375 1 1.80118 0.000356 0.34033 0.550566 0.000354 4.160661 0.0
128
+ C C94 1 0.93702380 0.85554395 0.09609334 1 1.800444 0.000397 0.343705 0.556044 0.000375 4.169803 0.0
129
+ C C95 1 0.43705145 0.14444021 0.59608626 1 1.798852 0.000397 0.343694 0.555794 0.000375 4.170101 0.0
130
+ C C96 1 0.12903465 0.91357576 0.17962570 1 0.273036 0.00083 -0.061946 -0.01155 0.000702 3.915999 0.001
131
+ C C97 1 0.62904711 0.08641736 0.67961907 1 0.277606 0.000828 -0.062177 -0.012051 0.000702 3.916152 0.001
132
+ C C98 1 0.07662529 0.99496583 0.22058305 1 -0.051914 0.002536 -0.168712 -0.346014 0.001831 3.919653 0.001
133
+ C C99 1 0.57663205 0.00504090 0.72057558 1 -0.058194 0.002538 -0.168652 -0.345606 0.00183 3.919724 0.001
134
+ C C100 1 0.17937823 0.08863819 0.23676939 1 1.561158 0.010347 0.230207 0.666601 0.00929 4.080075 0.009
135
+ C C101 1 0.67938792 0.91138310 0.73676619 1 1.562201 0.010348 0.23029 0.66654 0.009294 4.079724 0.009
136
+ C C102 1 0.83198325 0.60019238 0.20480054 1 0.261993 0.001291 -0.05821 -0.016604 0.000577 3.895862 0.001
137
+ C C103 1 0.33199216 0.39979365 0.70480043 1 0.262017 0.001291 -0.058248 -0.016747 0.000577 3.896208 0.001
138
+ C C104 1 0.95376654 0.51940151 0.22507519 1 -0.059473 0.004887 -0.166836 -0.350914 0.004127 3.912959 0.002
139
+ C C105 1 0.45377455 0.48058999 0.72507711 1 -0.059682 0.004886 -0.166931 -0.350927 0.004126 3.913027 0.002
140
+ C C106 1 0.91144306 0.43812420 0.26796548 1 1.562244 0.039038 0.246109 0.683459 0.037461 4.05846 0.034
141
+ C C107 1 0.41143393 0.56187877 0.76795979 1 1.562748 0.039029 0.246109 0.683318 0.037465 4.058556 0.034
142
+ C C108 1 0.74425745 0.79357044 0.01353818 1 0.3168 0.001195 -0.058459 -0.012889 0.000696 3.895836 0.001
143
+ C C109 1 0.24430559 0.20640355 0.51352816 1 0.317198 0.001195 -0.058632 -0.01309 0.000696 3.896539 0.001
144
+ C C110 1 0.81172975 0.72619181 0.97008196 1 -0.014102 0.004672 -0.16053 -0.324591 0.003488 3.899373 0.003
145
+ C C111 1 0.31176729 0.27378754 0.47007688 1 -0.014741 0.004673 -0.160583 -0.324561 0.003489 3.89954 0.003
146
+ C C112 1 0.72307141 0.72350750 0.90683468 1 1.589889 0.013976 0.238064 0.674327 0.013047 4.085784 0.012
147
+ C C113 1 0.22308602 0.27649830 0.40683263 1 1.589769 0.013968 0.237915 0.673875 0.013041 4.086123 0.012
148
+ C C114 1 0.82040476 0.22634909 0.58351734 1 1.79863 0.000301 0.343297 0.552961 0.000295 4.161156 0.0
149
+ C C115 1 0.32039696 0.77364655 0.08351819 1 1.79796 0.0003 0.34317 0.552794 0.000295 4.161268 0.0
150
+ C C116 1 0.03509871 0.16319097 0.65551755 1 1.791661 0.000239 0.344206 0.551106 0.000232 4.163899 0.0
151
+ C C117 1 0.53511329 0.83681178 0.15551610 1 1.791353 0.000239 0.344255 0.551346 0.000232 4.163369 0.0
152
+ C C118 1 0.94325025 0.05839704 0.56447484 1 1.805467 0.000293 0.345724 0.552932 0.000285 4.167838 0.0
153
+ C C119 1 0.44325612 0.94159911 0.06448210 1 1.805005 0.000293 0.345747 0.553152 0.000285 4.167649 0.0
154
+ C C120 1 0.73344950 0.12465548 0.49177768 1 0.286711 0.00053 -0.060696 -0.019297 0.000407 3.913223 0.0
155
+ C C121 1 0.23343414 0.87534248 0.99178882 1 0.287177 0.00053 -0.060569 -0.01911 0.000407 3.912944 0.0
156
+ C C122 1 0.79885541 0.18270776 0.44440452 1 -0.045096 0.002478 -0.162314 -0.341989 0.00168 3.920658 0.001
157
+ C C123 1 0.29883844 0.81729211 0.94440888 1 -0.04591 0.002478 -0.162424 -0.342068 0.001678 3.920478 0.001
158
+ C C124 1 0.69293923 0.19526217 0.38572292 1 1.552896 0.017685 0.232367 0.664102 0.016343 4.081196 0.015
159
+ C C125 1 0.19292523 0.80476452 0.88572274 1 1.553026 0.017689 0.232289 0.663938 0.016345 4.080889 0.015
160
+ C C126 1 0.94009069 0.34565627 0.66348781 1 0.307566 0.001145 -0.062321 -0.021933 0.000549 3.906712 0.001
161
+ C C127 1 0.44008705 0.65434068 0.16348523 1 0.306815 0.001145 -0.062317 -0.022005 0.000549 3.906975 0.001
162
+ C C128 1 0.83530142 0.36650584 0.70561899 1 -0.044215 0.004203 -0.161734 -0.317961 0.002964 3.902786 0.002
163
+ C C129 1 0.33530370 0.63350767 0.20561799 1 -0.043128 0.004199 -0.161652 -0.31792 0.002961 3.902582 0.002
164
+ C C130 1 0.87417368 0.47118759 0.73987884 1 1.567725 0.022827 0.226728 0.646702 0.022129 4.137848 0.019
165
+ C C131 1 0.37417925 0.52884191 0.23988664 1 1.567948 0.022824 0.226733 0.646884 0.022132 4.137265 0.019
166
+ C C132 1 0.15213756 0.99202739 0.63717133 1 0.286947 0.00073 -0.061662 -0.01641 0.000392 3.892129 0.0
167
+ C C133 1 0.65214701 0.00797107 0.13717487 1 0.286576 0.000731 -0.061635 -0.016358 0.000392 3.891972 0.0
168
+ C C134 1 0.08993423 0.88540581 0.65393341 1 -0.097282 0.004812 -0.169835 -0.338396 0.003441 3.909029 0.003
169
+ C C135 1 0.58993812 0.11459316 0.15393635 1 -0.097418 0.004814 -0.169848 -0.33841 0.003443 3.908855 0.003
170
+ C C136 1 0.19392675 0.81867221 0.69959638 1 1.587668 0.024054 0.221841 0.654003 0.023477 4.135706 0.021
171
+ C C137 1 0.69394672 0.18133237 0.19960801 1 1.587757 0.02404 0.221875 0.654138 0.023463 4.135734 0.021
172
+ C C138 1 0.75368960 0.77552724 0.34623287 1 0.283194 0.000819 -0.126103 -0.280675 0.000863 3.909484 0.0
173
+ C C139 1 0.25368440 0.22447077 0.84624097 1 0.283131 0.000819 -0.126128 -0.280704 0.000863 3.909531 0.0
174
+ C C140 1 0.97972877 0.83846849 0.41379523 1 0.261721 0.000334 -0.127612 -0.271275 0.000213 3.891871 0.0
175
+ C C141 1 0.47971726 0.16153754 0.91380697 1 0.262434 0.000335 -0.127728 -0.271553 0.000213 3.892341 0.0
176
+ C C142 1 0.85257016 0.95394339 0.33421572 1 1.353683 0.005867 0.189475 0.307186 0.005581 4.064491 0.005
177
+ C C143 1 0.35257394 0.04605810 0.83421849 1 1.354359 0.005867 0.18938 0.306727 0.005584 4.064704 0.005
178
+ C C144 1 0.96303723 0.23015488 0.09768042 1 0.300847 7.6e-05 -0.12664 -0.265803 -5.9e-05 3.868251 0.0
179
+ C C145 1 0.46303207 0.76983206 0.59767811 1 0.301014 7.6e-05 -0.126643 -0.26566 -5.9e-05 3.868054 0.0
180
+ C C146 1 0.16687775 0.16619107 0.05078998 1 0.25788 0.000398 -0.12971 -0.285796 0.000584 3.920892 0.0
181
+ C C147 1 0.66687956 0.83378468 0.55079247 1 0.256839 0.000398 -0.129844 -0.285793 0.000584 3.921174 0.0
182
+ C C148 1 0.21423790 0.28339411 0.13804144 1 1.382817 0.018886 0.185649 0.310599 0.017451 4.08911 0.015
183
+ C C149 1 0.71422753 0.71659525 0.63803967 1 1.383455 0.01887 0.18557 0.310404 0.017439 4.089313 0.015
184
+ N N150 1 0.01230207 0.83809051 0.15412224 1 -1.186831 0.000323 -0.254415 -0.252041 0.000186 3.624838 0.0
185
+ N N151 1 0.51232988 0.16189985 0.65411706 1 -1.185728 0.000322 -0.254111 -0.25145 0.000186 3.624817 0.0
186
+ N N152 1 0.87314010 0.68418594 0.16567443 1 -1.190232 0.000445 -0.250425 -0.23952 0.000287 3.613505 0.0
187
+ N N153 1 0.37314869 0.31580028 0.66567426 1 -1.190026 0.000445 -0.250338 -0.239247 0.000287 3.61367 0.0
188
+ N N154 1 0.82718596 0.78169874 0.07515973 1 -1.181485 0.000381 -0.252323 -0.247971 0.000246 3.610639 0.0
189
+ N N155 1 0.32721805 0.21828239 0.57514964 1 -1.180706 0.000381 -0.2523 -0.24782 0.000246 3.61075 0.0
190
+ N N156 1 0.83193282 0.13358472 0.55026525 1 -1.180792 0.000249 -0.253047 -0.249352 0.000126 3.627332 0.0
191
+ N N157 1 0.33192658 0.86640911 0.05027397 1 -1.180969 0.000249 -0.253021 -0.249529 0.000126 3.62744 0.0
192
+ N N158 1 0.92768232 0.23898175 0.63473229 1 -1.189321 0.000342 -0.251241 -0.243093 0.000237 3.618402 0.0
193
+ N N159 1 0.42768403 0.76101448 0.13473089 1 -1.188704 0.000342 -0.251221 -0.243066 0.000237 3.617869 0.0
194
+ N N160 1 0.03831431 0.07395306 0.61882879 1 -1.177282 0.000323 -0.25362 -0.243999 0.000222 3.617466 0.0
195
+ N N161 1 0.53832493 0.92603859 0.11883114 1 -1.176646 0.000323 -0.253487 -0.243774 0.000222 3.617127 0.0
196
+ N N162 1 0.86109499 0.86025094 0.36356924 1 -1.215495 0.007926 -0.275446 0.038182 0.005847 3.719886 0.006
197
+ N N163 1 0.36108619 0.13975373 0.86357613 1 -1.215814 0.007928 -0.275511 0.038422 0.005849 3.719973 0.006
198
+ N N164 1 0.11888548 0.22919135 0.09714313 1 -1.212241 0.014234 -0.278933 0.031014 0.010521 3.721426 0.011
199
+ N N165 1 0.61887891 0.77079458 0.59714163 1 -1.212184 0.014221 -0.27903 0.030852 0.010511 3.721516 0.011
200
+ O O166 1 0.03323140 0.75567693 0.24536245 1 -1.133962 0.00041 -0.279128 -0.471181 0.000191 2.097776 0.0
201
+ O O167 1 0.53323864 0.24432244 0.74536125 1 -1.133687 0.00041 -0.279131 -0.471219 0.000191 2.097684 0.0
202
+ O O168 1 0.69911865 0.62772362 0.08564420 1 -1.134974 0.000289 -0.287341 -0.477651 0.000192 2.087521 0.0
203
+ O O169 1 0.19912566 0.37224237 0.58564306 1 -1.134887 0.000289 -0.28722 -0.477521 0.000192 2.087485 0.0
204
+ O O170 1 0.96429020 0.93203697 0.06556028 1 -1.148222 0.000289 -0.289279 -0.501631 0.000185 2.136827 0.0
205
+ O O171 1 0.46431887 0.06793772 0.56555219 1 -1.147676 0.000289 -0.289335 -0.501598 0.000185 2.136816 0.0
206
+ O O172 1 0.13653062 0.16489995 0.26758844 1 -1.228103 0.097774 -0.304431 -0.601783 0.073764 2.397778 0.046
207
+ O O173 1 0.63653802 0.83511784 0.76758573 1 -1.228816 0.097785 -0.3044 -0.601676 0.073763 2.397396 0.046
208
+ O O174 1 0.30022547 0.08925676 0.21934828 1 -1.186628 0.011881 -0.312909 -0.548235 0.007482 2.154665 0.009
209
+ O O175 1 0.80023949 0.91076439 0.71934587 1 -1.186802 0.011883 -0.313035 -0.548334 0.007483 2.154609 0.009
210
+ O O176 1 0.80140687 0.45571896 0.29122508 1 -1.203163 0.068575 -0.308684 -0.557958 0.045455 2.273941 0.026
211
+ O O177 1 0.30138855 0.54428404 0.79121326 1 -1.203685 0.068571 -0.308603 -0.557814 0.045453 2.273946 0.026
212
+ O O178 1 0.99166308 0.35303963 0.27868876 1 -1.233156 0.117356 -0.302875 -0.607349 0.086887 2.440468 0.053
213
+ O O179 1 0.49164659 0.64697392 0.77868647 1 -1.233151 0.117362 -0.302903 -0.607364 0.086899 2.440376 0.053
214
+ O O180 1 0.77874175 0.66697022 0.86975996 1 -1.221902 0.066716 -0.311157 -0.59053 0.045884 2.337171 0.031
215
+ O O181 1 0.27873387 0.33304656 0.36976531 1 -1.222094 0.066685 -0.311002 -0.59017 0.045857 2.337276 0.031
216
+ O O182 1 0.60406133 0.77474103 0.89432156 1 -1.203113 0.058254 -0.295953 -0.551927 0.040904 2.260999 0.027
217
+ O O183 1 0.10406893 0.22526175 0.39431951 1 -1.202979 0.05827 -0.296068 -0.551941 0.040911 2.260806 0.027
218
+ O O184 1 0.72342378 0.29328397 0.56838201 1 -1.127099 0.000318 -0.286153 -0.472037 0.000209 2.075472 0.0
219
+ O O185 1 0.22341395 0.70671579 0.06838495 1 -1.126949 0.000318 -0.286139 -0.471967 0.000209 2.07558 0.0
220
+ O O186 1 0.12396433 0.17529608 0.70263898 1 -1.158156 0.000236 -0.285167 -0.491088 0.000154 2.162366 0.0
221
+ O O187 1 0.62398403 0.82470750 0.20263712 1 -1.157994 0.000236 -0.285177 -0.491285 0.000154 2.162222 0.0
222
+ O O188 1 0.95658219 0.98171203 0.53177091 1 -1.14646 0.00035 -0.282017 -0.489197 0.000202 2.135024 0.0
223
+ O O189 1 0.45658125 0.01827593 0.03178092 1 -1.14646 0.00035 -0.282079 -0.489351 0.000202 2.135098 0.0
224
+ O O190 1 0.74516463 0.23539300 0.34173069 1 -1.22806 0.100651 -0.314907 -0.628421 0.075775 2.419004 0.041
225
+ O O191 1 0.24515283 0.76465517 0.84172285 1 -1.228208 0.100702 -0.315079 -0.628552 0.075788 2.419039 0.041
226
+ O O192 1 0.56050741 0.17076875 0.38226586 1 -1.166139 0.017445 -0.304073 -0.517066 0.011265 2.121205 0.013
227
+ O O193 1 0.06049842 0.82925739 0.88227213 1 -1.16618 0.017448 -0.303912 -0.516916 0.011268 2.120905 0.013
228
+ O O194 1 0.98915741 0.51974969 0.73250651 1 -1.199801 0.069309 -0.304902 -0.564822 0.049346 2.299357 0.032
229
+ O O195 1 0.48915607 0.48026942 0.23251441 1 -1.199571 0.069311 -0.304984 -0.564927 0.049345 2.299279 0.032
230
+ O O196 1 0.78981941 0.50281087 0.77427132 1 -1.216062 0.06743 -0.325461 -0.599509 0.047186 2.296873 0.029
231
+ O O197 1 0.28984029 0.49723372 0.27428947 1 -1.216482 0.067394 -0.325456 -0.599765 0.047179 2.296515 0.029
232
+ O O198 1 0.30297740 0.86539696 0.73165679 1 -1.210337 0.063897 -0.305845 -0.578382 0.045645 2.311948 0.032
233
+ O O199 1 0.80298855 0.13461182 0.23165307 1 -1.210759 0.063878 -0.305786 -0.578339 0.045632 2.312409 0.032
234
+ O O200 1 0.15988015 0.72011207 0.70369394 1 -1.214448 0.067942 -0.327368 -0.593346 0.047058 2.262705 0.03
235
+ O O201 1 0.65988215 0.27988544 0.20371423 1 -1.214067 0.067905 -0.327382 -0.593367 0.047067 2.262674 0.03
236
+ O O202 1 0.43156925 0.24571347 0.28098062 1 -1.325286 0.107747 -0.558459 -0.809358 0.084046 2.310403 0.051
237
+ O O203 1 0.93158303 0.75432724 0.78097500 1 -1.325037 0.1077 -0.558479 -0.809178 0.084028 2.310455 0.051
238
+ O O204 1 0.94278006 0.02924399 0.34782236 1 -1.189804 0.052828 -0.290209 -0.467083 0.036884 2.379292 0.022
239
+ O O205 1 0.44279068 0.97076766 0.84782417 1 -1.190038 0.052853 -0.290079 -0.466798 0.036886 2.37952 0.022
240
+ O O206 1 0.17874510 0.34066256 0.17822080 1 -1.188772 0.046449 -0.295801 -0.480775 0.031793 2.40693 0.014
241
+ O O207 1 0.67872867 0.65933723 0.67821717 1 -1.1894 0.046414 -0.295735 -0.480595 0.03177 2.406833 0.014
242
+ O O208 1 0.54740721 0.41902885 0.36794411 1 -1.236301 0.049786 -0.562043 -0.748223 0.036517 2.024149 0.023
243
+ O O209 1 0.04743174 0.58101580 0.86792073 1 -1.236475 0.049809 -0.562062 -0.747997 0.036523 2.024993 0.023
qmof_database/relaxed_structures/qmof-a76ae33.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH5C5N5O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.01903406
5
+ _cell_length_b 8.01903985
6
+ _cell_length_c 13.99867240
7
+ _cell_angle_alpha 97.40316216
8
+ _cell_angle_beta 97.40323177
9
+ _cell_angle_gamma 116.71566751
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH5C5N5O3
12
+ _chemical_formula_sum 'Ni4 H20 C20 N20 O12'
13
+ _cell_volume 779.45741782
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_bader_charge
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_ddec_charge
38
+ _atom_site_hse06_ddec_spin_density
39
+ _atom_site_hse06_ddec_sum_bond_order
40
+ _atom_site_hse06_magmom
41
+ _atom_site_pbe_cm5_charge
42
+ _atom_site_pbe_ddec_charge
43
+ _atom_site_pbe_ddec_spin_density
44
+ _atom_site_pbe_ddec_sum_bond_order
45
+ _atom_site_pbe_magmom
46
+ Ni Ni0 1 0.91047153 0.69695896 0.73555110 1 0.769578 -1.718096 2.171515 -1.439 1.197389 -1.589274 0.789587 -1.785686 2.570102 -1.571 0.87988 -1.851646 2.495195 -1.67 0.665867 0.728765 -1.726587 2.621926 -1.484
47
+ Ni Ni1 1 0.30304283 0.08953034 0.76445124 1 0.769597 -1.718104 2.171531 -1.439 1.197408 -1.58928 0.789622 -1.785696 2.570097 -1.571 0.879862 -1.851651 2.495271 -1.67 0.665875 0.728778 -1.726595 2.621949 -1.484
48
+ Ni Ni2 1 0.08952212 0.30303883 0.26445005 1 0.769647 -1.718114 2.171627 -1.439 1.197227 -1.589284 0.789732 -1.785692 2.570174 -1.571 0.880075 -1.851649 2.495169 -1.67 0.665918 0.728888 -1.7266 2.62203 -1.484
49
+ Ni Ni3 1 0.69695796 0.91047462 0.23555027 1 0.769648 -1.718121 2.17155 -1.439 1.197308 -1.589292 0.78978 -1.785699 2.570094 -1.571 0.880051 -1.851651 2.495216 -1.67 0.665907 0.728933 -1.726606 2.621946 -1.484
50
+ H H4 1 0.71178201 0.52481165 0.55253801 1 0.440345 -2.2e-05 0.856008 0.0 0.658876 -0.000427 0.413221 -0.000516 0.914942 -0.001 0.424656 -0.000303 0.898371 0.0 0.2988 0.405204 -0.000722 0.926489 -0.001
51
+ H H5 1 0.47519023 0.28821956 0.94746215 1 0.440337 -2.2e-05 0.856008 0.0 0.658877 -0.000427 0.41321 -0.000516 0.914948 -0.001 0.424646 -0.000303 0.898376 0.0 0.29879 0.405191 -0.000723 0.926499 -0.001
52
+ H H6 1 0.28821795 0.47518619 0.44746147 1 0.440338 -2.2e-05 0.855993 0.0 0.659115 -0.000428 0.413216 -0.000516 0.914923 -0.001 0.42465 -0.000303 0.898355 0.0 0.29881 0.405198 -0.000723 0.926477 -0.001
53
+ H H7 1 0.52481300 0.71178256 0.05253861 1 0.44036 -2.2e-05 0.855957 0.0 0.659124 -0.000428 0.413244 -0.000517 0.914877 -0.001 0.424678 -0.000303 0.898308 0.0 0.298827 0.405224 -0.000723 0.926431 -0.001
54
+ H H8 1 0.62499662 0.38527281 0.62452543 1 0.417591 0.000138 0.883561 0.001 0.663434 -0.000287 0.391624 -0.000357 0.944792 0.0 0.403227 -9.5e-05 0.928117 0.0 0.293284 0.383559 -0.000623 0.956304 0.0
55
+ H H9 1 0.61473069 0.37500660 0.87547643 1 0.41758 0.000138 0.883535 0.001 0.663383 -0.000287 0.391625 -0.000358 0.944772 0.0 0.403229 -9.6e-05 0.928097 0.0 0.293299 0.383564 -0.000623 0.956277 0.0
56
+ H H10 1 0.37500535 0.61472930 0.37547596 1 0.417603 0.000138 0.883548 0.001 0.663405 -0.000287 0.391638 -0.000358 0.944774 0.0 0.403242 -9.5e-05 0.928098 0.0 0.293299 0.383572 -0.000623 0.956288 0.0
57
+ H H11 1 0.38527002 0.62499552 0.12452414 1 0.417586 0.000138 0.883557 0.001 0.663435 -0.000286 0.391631 -0.000357 0.944779 0.0 0.403235 -9.5e-05 0.928102 0.0 0.293296 0.383561 -0.000623 0.956298 0.0
58
+ H H12 1 0.13643667 0.55429516 0.62575157 1 0.110791 -0.001199 0.927976 -0.002 0.162458 -0.002547 0.114532 -0.001108 0.994375 -0.002 0.117718 -0.000756 0.991715 -0.001 0.131524 0.111869 -0.001488 0.996862 -0.002
59
+ H H13 1 0.44570829 0.86356444 0.87424921 1 0.110786 -0.0012 0.927976 -0.002 0.162484 -0.002547 0.114507 -0.001108 0.99438 -0.002 0.117694 -0.000756 0.991719 -0.001 0.131508 0.111847 -0.001489 0.996863 -0.002
60
+ H H14 1 0.86356395 0.44570409 0.37425093 1 0.110826 -0.001202 0.927953 -0.002 0.162507 -0.002548 0.114569 -0.001108 0.994352 -0.002 0.117755 -0.000757 0.991693 -0.001 0.13154 0.111903 -0.001489 0.996842 -0.002
61
+ H H15 1 0.55429488 0.13643485 0.12574848 1 0.110851 -0.0012 0.927921 -0.002 0.162504 -0.002547 0.11455 -0.001108 0.994348 -0.002 0.117736 -0.000756 0.991688 -0.001 0.131539 0.111884 -0.001489 0.996835 -0.002
62
+ H H16 1 0.07065807 0.22357379 0.89806724 1 0.105784 -0.001319 0.952988 -0.002 0.169555 -0.002681 0.105397 -0.001207 1.026161 -0.002 0.109044 -0.000893 1.023134 -0.001 0.12334 0.102366 -0.001533 1.029112 -0.002
63
+ H H17 1 0.77642957 0.92934354 0.60193294 1 0.105878 -0.001318 0.952851 -0.002 0.169741 -0.002681 0.105479 -0.001206 1.026049 -0.002 0.109126 -0.000893 1.023022 -0.001 0.123356 0.102439 -0.001533 1.029006 -0.002
64
+ H H18 1 0.92934157 0.77643404 0.10193154 1 0.105942 -0.001319 0.952789 -0.002 0.169695 -0.002681 0.10553 -0.001206 1.026001 -0.002 0.10918 -0.000893 1.02297 -0.001 0.123353 0.102475 -0.001533 1.028956 -0.002
65
+ H H19 1 0.22356610 0.07065855 0.39806654 1 0.105888 -0.00132 0.952818 -0.002 0.169745 -0.002681 0.105493 -0.001207 1.026018 -0.002 0.109142 -0.000893 1.022989 -0.001 0.123349 0.102448 -0.001533 1.028974 -0.002
66
+ H H20 1 0.94829084 0.46136136 0.88744774 1 0.11004 -0.001152 0.944959 -0.002 0.170424 -0.002223 0.114839 -0.001103 1.009492 -0.002 0.118526 -0.000786 1.005898 -0.001 0.129782 0.111848 -0.001441 1.01265 -0.002
67
+ H H21 1 0.53863826 0.05170863 0.61255362 1 0.110005 -0.001153 0.945008 -0.002 0.169653 -0.002225 0.114832 -0.001103 1.009513 -0.002 0.118515 -0.000786 1.005917 -0.001 0.129775 0.11184 -0.00144 1.012675 -0.002
68
+ H H22 1 0.05170349 0.53863787 0.11255142 1 0.110093 -0.001153 0.944942 -0.002 0.170478 -0.002224 0.114887 -0.001103 1.009454 -0.002 0.118582 -0.000786 1.005849 -0.001 0.129783 0.111862 -0.001441 1.012649 -0.002
69
+ H H23 1 0.46136253 0.94829633 0.38744789 1 0.110093 -0.001152 0.944844 -0.002 0.170452 -0.002223 0.114882 -0.001103 1.009385 -0.002 0.118574 -0.000787 1.005781 -0.001 0.12978 0.111859 -0.001441 1.012581 -0.002
70
+ C C24 1 0.31762935 0.33138063 0.62731337 1 0.61402 0.003524 3.931087 0.002 1.662253 -0.000436 0.563879 0.000172 4.232192 0.0 0.598019 8.9e-05 4.225986 0.0 0.211847 0.540467 0.000426 4.235827 0.0
71
+ C C25 1 0.66861943 0.68236904 0.87268779 1 0.613942 0.003525 3.931131 0.002 1.662222 -0.000436 0.563798 0.000172 4.232234 0.0 0.597937 8.9e-05 4.226027 0.0 0.211832 0.540386 0.000426 4.235868 0.0
72
+ C C26 1 0.68236549 0.66861435 0.37268409 1 0.613793 0.003522 3.931047 0.002 1.662175 -0.000436 0.563659 0.000171 4.232137 0.0 0.597802 8.9e-05 4.225928 0.0 0.211699 0.540235 0.000426 4.235779 0.0
73
+ C C27 1 0.33137976 0.31762450 0.12731345 1 0.613798 0.003523 3.930902 0.002 1.66201 -0.000435 0.563655 0.000172 4.23204 0.0 0.597799 8.9e-05 4.225835 0.0 0.211758 0.540231 0.000426 4.235679 0.0
74
+ C C28 1 0.19986350 0.35981336 0.69640050 1 0.047171 0.004097 3.723244 0.001 0.519431 0.000425 0.051446 0.001677 3.973883 0.0 0.050263 0.001488 3.991015 0.0 0.116966 0.050532 0.002525 3.965055 0.0
75
+ C C29 1 0.64018828 0.80013807 0.80360240 1 0.047212 0.004085 3.723252 0.001 0.5192 0.000425 0.051501 0.001678 3.973857 0.0 0.050321 0.001488 3.990989 0.0 0.11698 0.050584 0.002525 3.965037 0.0
76
+ C C30 1 0.80013576 0.64018302 0.30360240 1 0.047043 0.004095 3.723307 0.001 0.519188 0.000424 0.051412 0.001676 3.973983 0.0 0.05023 0.001486 3.991114 0.0 0.116985 0.050498 0.002524 3.965157 0.0
77
+ C C31 1 0.35981554 0.19986262 0.19639901 1 0.047105 0.00411 3.723347 0.001 0.519304 0.000424 0.051433 0.001676 3.973966 0.0 0.050249 0.001486 3.9911 0.0 0.116956 0.050516 0.002523 3.965148 0.0
78
+ C C32 1 0.12439459 0.48456618 0.68808519 1 0.096058 0.005061 3.635219 0.003 0.553565 0.000968 0.060384 0.002359 3.894126 0.001 0.066701 0.002494 3.908968 0.001 0.068607 0.055415 0.002371 3.886542 0.001
79
+ C C33 1 0.51543318 0.87560436 0.81191300 1 0.09605 0.005079 3.635264 0.003 0.55357 0.000971 0.060416 0.00236 3.894116 0.001 0.066733 0.002494 3.908953 0.001 0.068633 0.055446 0.002371 3.88653 0.001
80
+ C C34 1 0.87560091 0.51543021 0.31191457 1 0.096092 0.005074 3.635284 0.003 0.553673 0.000969 0.060419 0.00236 3.8941 0.001 0.066734 0.002493 3.908942 0.001 0.068576 0.055455 0.00237 3.886525 0.001
81
+ C C35 1 0.48456890 0.12440063 0.18808504 1 0.095994 0.005051 3.635298 0.003 0.553254 0.00097 0.060416 0.00236 3.89411 0.001 0.066736 0.002494 3.90895 0.001 0.068558 0.055442 0.00237 3.886529 0.001
82
+ C C36 1 0.08938293 0.30086137 0.83848629 1 0.103849 0.004637 3.615594 0.001 0.536678 -0.000126 0.078669 0.001066 3.872675 -0.001 0.083735 0.001132 3.885322 0.0 0.065672 0.074014 0.001347 3.866936 -0.001
83
+ C C37 1 0.69913904 0.91061608 0.66151416 1 0.103749 0.004624 3.615475 0.001 0.536289 -0.000126 0.078594 0.001066 3.872578 -0.001 0.083653 0.001131 3.885229 0.0 0.065665 0.07395 0.001346 3.866834 -0.001
84
+ C C38 1 0.91061207 0.69913928 0.16151446 1 0.103681 0.004642 3.615146 0.001 0.536439 -0.000125 0.078632 0.001067 3.872253 -0.001 0.083699 0.001132 3.884904 0.0 0.065707 0.074002 0.001347 3.866489 -0.001
85
+ C C39 1 0.30085975 0.08938461 0.33848473 1 0.103753 0.004663 3.615308 0.001 0.536332 -0.000125 0.078618 0.001067 3.872427 -0.001 0.083681 0.001132 3.885079 0.0 0.065713 0.073975 0.001348 3.866681 -0.001
86
+ C C40 1 0.02021146 0.43148544 0.83211598 1 0.098818 0.002829 3.584167 0.0 0.477678 -0.00123 0.070456 -0.000169 3.834886 -0.001 0.077095 4.8e-05 3.847374 -0.001 0.066247 0.064874 0.000293 3.82932 -0.002
87
+ C C41 1 0.56851573 0.97978975 0.66788392 1 0.09887 0.002845 3.584106 0.0 0.47853 -0.001228 0.070454 -0.00017 3.834879 -0.001 0.077103 4.7e-05 3.847353 -0.001 0.066239 0.064871 0.000292 3.829311 -0.002
88
+ C C42 1 0.97979300 0.56851666 0.16788916 1 0.098864 0.002833 3.584051 0.0 0.477945 -0.001229 0.070513 -0.000168 3.834687 -0.001 0.077146 4.9e-05 3.847166 -0.001 0.06632 0.064958 0.000295 3.829137 -0.002
89
+ C C43 1 0.43148434 0.02021096 0.33211221 1 0.098806 0.002813 3.584071 0.0 0.47777 -0.001228 0.070474 -0.000168 3.83479 -0.001 0.077113 4.9e-05 3.847276 -0.001 0.066284 0.064908 0.000295 3.829242 -0.002
90
+ N N44 1 0.18024783 0.26634540 0.77090836 1 -0.236853 -0.039857 3.300763 -0.064 -1.240716 -0.051982 -0.20315 -0.029724 3.5767 -0.049 -0.221972 -0.023579 3.593954 -0.041 -0.300884 -0.191881 -0.034004 3.567517 -0.053
91
+ N N45 1 0.73365397 0.81975180 0.72909282 1 -0.236872 -0.039853 3.300824 -0.064 -1.240687 -0.051984 -0.203194 -0.029725 3.576793 -0.049 -0.222024 -0.023578 3.594044 -0.041 -0.300888 -0.191928 -0.034005 3.567609 -0.053
92
+ N N46 1 0.81974791 0.73365953 0.22909420 1 -0.236706 -0.03986 3.300536 -0.064 -1.240652 -0.051983 -0.203335 -0.029724 3.576778 -0.049 -0.222162 -0.023578 3.594026 -0.041 -0.300963 -0.192069 -0.034002 3.567591 -0.053
93
+ N N47 1 0.26633917 0.18025027 0.27090861 1 -0.236756 -0.039865 3.300574 -0.064 -1.240664 -0.051981 -0.203216 -0.029724 3.576671 -0.049 -0.222052 -0.023578 3.593917 -0.041 -0.300943 -0.191949 -0.034001 3.567492 -0.053
94
+ N N48 1 0.03668091 0.52282701 0.75663185 1 -0.221602 -0.038844 3.254266 -0.062 -1.217264 -0.0505 -0.179335 -0.029292 3.534198 -0.047 -0.200327 -0.023144 3.551087 -0.04 -0.300696 -0.166765 -0.033948 3.525242 -0.053
95
+ N N49 1 0.47717603 0.96332252 0.74336833 1 -0.22159 -0.038851 3.254277 -0.062 -1.217336 -0.0505 -0.179306 -0.029292 3.53419 -0.047 -0.20029 -0.023144 3.551071 -0.04 -0.300679 -0.16673 -0.033948 3.525229 -0.053
96
+ N N50 1 0.96331961 0.47716938 0.24337185 1 -0.221725 -0.038846 3.254451 -0.062 -1.217374 -0.050498 -0.179424 -0.029292 3.534324 -0.047 -0.200415 -0.023144 3.551203 -0.04 -0.300757 -0.166875 -0.033947 3.52539 -0.053
97
+ N N51 1 0.52282656 0.03667820 0.25662871 1 -0.221633 -0.038837 3.254382 -0.062 -1.217271 -0.050499 -0.179426 -0.029292 3.534316 -0.047 -0.200423 -0.023145 3.551212 -0.04 -0.300723 -0.16685 -0.033947 3.525352 -0.053
98
+ N N52 1 0.08024546 0.87441910 0.65278996 1 -0.53143 -0.065127 2.891617 -0.107 -0.350785 -0.054943 -0.588257 -0.033721 3.270248 -0.059 -0.64034 -0.015189 3.285922 -0.037 -0.315838 -0.550377 -0.049962 3.257832 -0.076
99
+ N N53 1 0.12558237 0.91975430 0.84721259 1 -0.531393 -0.065115 2.891497 -0.107 -0.350125 -0.05495 -0.58822 -0.033719 3.270119 -0.059 -0.640301 -0.015185 3.285791 -0.037 -0.315798 -0.550362 -0.049961 3.25775 -0.076
100
+ N N54 1 0.91975780 0.12558304 0.34720795 1 -0.531791 -0.065201 2.891386 -0.107 -0.350859 -0.054994 -0.588686 -0.033754 3.270008 -0.059 -0.640797 -0.015219 3.285669 -0.037 -0.31599 -0.550791 -0.049993 3.257598 -0.076
101
+ N N55 1 0.87441449 0.08024495 0.15278605 1 -0.531469 -0.065122 2.891488 -0.107 -0.349974 -0.054956 -0.588281 -0.033722 3.27004 -0.059 -0.640372 -0.015187 3.285702 -0.037 -0.3158 -0.550402 -0.049962 3.257638 -0.076
102
+ N N56 1 0.11056878 0.84579539 0.57142619 1 0.391895 0.050115 4.142286 0.046 -0.342647 -0.004173 0.444068 0.007895 4.455792 0.007 0.465178 0.013855 4.490672 0.011 0.090079 0.429107 0.001964 4.429879 0.003
103
+ N N57 1 0.15420466 0.88943339 0.92857503 1 0.391875 0.050138 4.142093 0.046 -0.3427 -0.004169 0.444051 0.0079 4.455592 0.007 0.465162 0.013859 4.490474 0.011 0.090055 0.429085 0.00197 4.42968 0.003
104
+ N N58 1 0.88943063 0.15420667 0.42858072 1 0.392152 0.050069 4.142486 0.046 -0.342926 -0.0042 0.444405 0.007875 4.455872 0.007 0.465516 0.013832 4.490746 0.011 0.090227 0.429443 0.001947 4.429974 0.003
105
+ N N59 1 0.84579481 0.11056873 0.07142331 1 0.391848 0.05014 4.14224 0.046 -0.342809 -0.004174 0.44403 0.007899 4.45575 0.007 0.465139 0.013859 4.490636 0.011 0.090003 0.42907 0.001968 4.429841 0.003
106
+ N N60 1 0.14415699 0.82519454 0.49349577 1 -0.323317 -0.115769 2.370819 -0.158 0.029032 -0.119435 -0.348951 -0.064013 2.610609 -0.087 -0.35944 -0.054106 2.621914 -0.077 -0.164261 -0.339037 -0.07533 2.601477 -0.098
107
+ N N61 1 0.17480584 0.85583967 0.00650610 1 -0.32331 -0.115801 2.370693 -0.158 0.028967 -0.11945 -0.348944 -0.064021 2.610474 -0.087 -0.359438 -0.054113 2.621778 -0.077 -0.164259 -0.339018 -0.07534 2.601336 -0.098
108
+ N N62 1 0.85584434 0.17480618 0.50650046 1 -0.323224 -0.11568 2.371436 -0.158 0.029473 -0.119369 -0.348893 -0.063979 2.611176 -0.087 -0.359369 -0.054073 2.62247 -0.077 -0.164215 -0.339002 -0.075294 2.602066 -0.098
109
+ N N63 1 0.82519346 0.14415676 0.99349108 1 -0.323216 -0.115806 2.370929 -0.158 0.029004 -0.119449 -0.348862 -0.064022 2.610697 -0.087 -0.359357 -0.054114 2.622003 -0.077 -0.164183 -0.338956 -0.075342 2.601574 -0.098
110
+ O O64 1 0.41168927 0.24580599 0.65737504 1 -0.609462 -0.04456 2.098199 -0.074 -1.184082 -0.05778 -0.568257 -0.031884 2.352661 -0.055 -0.607421 -0.023478 2.345488 -0.043 -0.304595 -0.53949 -0.04 2.356262 -0.065
111
+ O O65 1 0.75419637 0.58831062 0.84262503 1 -0.609481 -0.04456 2.09823 -0.074 -1.184008 -0.05778 -0.568271 -0.031884 2.352692 -0.055 -0.607444 -0.023478 2.34552 -0.043 -0.304614 -0.539507 -0.04 2.35629 -0.065
112
+ O O66 1 0.58831891 0.75419330 0.34262731 1 -0.609308 -0.04455 2.098472 -0.074 -1.183939 -0.057766 -0.568098 -0.031879 2.352904 -0.055 -0.607271 -0.023475 2.345734 -0.043 -0.304481 -0.539318 -0.039993 2.356494 -0.065
113
+ O O67 1 0.24581033 0.41168014 0.15737300 1 -0.609291 -0.044547 2.098414 -0.074 -1.183825 -0.057762 -0.568136 -0.031877 2.352902 -0.055 -0.607329 -0.023473 2.345742 -0.043 -0.30451 -0.53934 -0.039991 2.356476 -0.065
114
+ O O68 1 0.32776583 0.39702612 0.55119272 1 -0.578694 -0.004039 1.989144 -0.007 -1.200869 -0.005565 -0.531175 -0.002458 2.211973 -0.005 -0.554149 -0.001053 2.202999 -0.002 -0.298852 -0.514767 -0.004308 2.217643 -0.007
115
+ O O69 1 0.60298036 0.67223912 0.94881011 1 -0.578642 -0.004039 1.98918 -0.007 -1.200823 -0.005565 -0.531122 -0.002458 2.211996 -0.005 -0.554101 -0.001053 2.203035 -0.002 -0.298856 -0.514714 -0.004308 2.217662 -0.007
116
+ O O70 1 0.67223525 0.60296881 0.44881521 1 -0.578727 -0.004039 1.98875 -0.007 -1.200763 -0.005565 -0.531196 -0.002458 2.211563 -0.005 -0.554176 -0.001053 2.202592 -0.002 -0.298893 -0.514787 -0.004309 2.217234 -0.007
117
+ O O71 1 0.39703251 0.32776738 0.05118242 1 -0.578733 -0.004038 1.988657 -0.007 -1.200779 -0.005565 -0.531181 -0.002458 2.211457 -0.005 -0.55416 -0.001053 2.202482 -0.002 -0.298903 -0.514774 -0.004309 2.21713 -0.007
118
+ O O72 1 0.74636800 0.48357465 0.61231609 1 -0.804603 -0.040407 1.976353 -0.066 -1.264598 -0.057771 -0.779023 -0.03192 2.181834 -0.053 -0.81041 -0.02407 2.147782 -0.043 -0.576906 -0.755712 -0.038968 2.204882 -0.061
119
+ O O73 1 0.51642366 0.25363024 0.88768287 1 -0.804591 -0.04041 1.976353 -0.066 -1.264558 -0.057773 -0.779021 -0.031921 2.181876 -0.053 -0.810399 -0.024071 2.147829 -0.043 -0.576912 -0.755705 -0.03897 2.204924 -0.061
120
+ O O74 1 0.25362869 0.51641890 0.38768212 1 -0.804608 -0.040408 1.976443 -0.066 -1.264794 -0.057771 -0.779025 -0.031922 2.181902 -0.053 -0.810419 -0.024071 2.147839 -0.043 -0.576908 -0.755715 -0.038968 2.204954 -0.061
121
+ O O75 1 0.48357949 0.74636904 0.11231767 1 -0.804594 -0.040405 1.976412 -0.066 -1.264832 -0.057766 -0.779029 -0.031919 2.181882 -0.053 -0.810409 -0.024069 2.147828 -0.043 -0.576905 -0.75572 -0.038966 2.20494 -0.061
qmof_database/relaxed_structures/qmof-aa18cd2.cif ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Na2H12C12S2Br2N2Cl4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.39069436
5
+ _cell_length_b 6.39120758
6
+ _cell_length_c 30.27574395
7
+ _cell_angle_alpha 93.50335795
8
+ _cell_angle_beta 93.17910867
9
+ _cell_angle_gamma 116.74985985
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Na2H12C12S2Br2N2Cl4O7
12
+ _chemical_formula_sum 'Na4 H24 C24 S4 Br4 N4 Cl8 O14'
13
+ _cell_volume 1097.40195953
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_charge
33
+ _atom_site_hse06_10hf_bader_spin_density
34
+ _atom_site_hse06_10hf_ddec_charge
35
+ _atom_site_hse06_10hf_ddec_spin_density
36
+ _atom_site_hse06_10hf_ddec_sum_bond_order
37
+ _atom_site_hse06_10hf_magmom
38
+ _atom_site_hse06_bader_spin_density
39
+ _atom_site_hse06_ddec_charge
40
+ _atom_site_hse06_ddec_spin_density
41
+ _atom_site_hse06_ddec_sum_bond_order
42
+ _atom_site_hse06_magmom
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Na Na0 1 0.60560015 0.65479945 0.23566903 1 0 0.920599 0 0.343639 0 0.897887 0 0.887592 0 0.481011 0 0 0.896737 0 0.460263 0 0 0.638251 0.88074 0 0.496015 0
50
+ Na Na1 1 0.91874242 0.37067822 0.26437868 1 0 0.920475 0 0.343637 0 0.898479 0 0.887138 0 0.481423 0 0 0.896228 0 0.460724 0 0 0.637995 0.880265 0 0.496536 0
51
+ Na Na2 1 0.39440228 0.34520547 0.76433125 1 0 0.920604 0 0.343638 0 0.897902 0 0.887611 0 0.480996 0 0 0.896752 0 0.460245 0 0 0.638248 0.880739 0 0.496032 0
52
+ Na Na3 1 0.08126394 0.62932845 0.73562167 1 0 0.920464 0 0.343653 0 0.898491 0 0.887148 0 0.481415 0 0 0.896232 0 0.460714 0 0 0.637997 0.880271 0 0.496521 0
53
+ H H4 1 0.58434091 0.43744693 0.02779011 1 0 0.125299 0 0.937053 0 0.09489 0 0.136741 0 0.99703 0 0 0.140296 0 0.994748 0 0 0.103253 0.134194 0 0.998786 0
54
+ H H5 1 0.90986389 0.55667588 0.47230815 1 0 0.12561 0 0.937111 0 0.102361 0 0.136744 0 0.997291 0 0 0.140307 0 0.994987 0 0 0.103268 0.134188 0 0.999059 0
55
+ H H6 1 0.41565012 0.56252269 0.97220766 1 0 0.125255 0 0.936953 0 0.094289 0 0.136735 0 0.99691 0 0 0.140289 0 0.994626 0 0 0.103238 0.134183 0 0.99867 0
56
+ H H7 1 0.09013041 0.44331863 0.52769587 1 0 0.125669 0 0.937138 0 0.102635 0 0.136812 0 0.997291 0 0 0.140377 0 0.994987 0 0 0.103268 0.134259 0 0.999057 0
57
+ H H8 1 0.89949997 0.96962790 0.04142562 1 0 0.105635 0 0.971071 0 0.07604 0 0.110139 0 1.043917 0 0 0.114051 0 1.041325 0 0 0.090934 0.107316 0 1.045916 0
58
+ H H9 1 0.42867627 0.85858898 0.45877715 1 0 0.106022 0 0.971055 0 0.112447 0 0.110162 0 1.044037 0 0 0.11416 0 1.041337 0 0 0.090795 0.107275 0 1.04611 0
59
+ H H10 1 0.10046745 0.03033127 0.95857170 1 0 0.105614 0 0.971037 0 0.075963 0 0.110114 0 1.043875 0 0 0.114026 0 1.041284 0 0 0.090933 0.10728 0 1.045892 0
60
+ H H11 1 0.57133078 0.14141597 0.54122485 1 0 0.105894 0 0.970908 0 0.112573 0 0.110073 0 1.043899 0 0 0.114067 0 1.041201 0 0 0.090783 0.107186 0 1.045971 0
61
+ H H12 1 0.77788388 0.91544348 0.11809863 1 0 0.100396 0 0.998184 0 0.142927 0 0.103049 0 1.072355 0 0 0.1066 0 1.069614 0 0 0.093938 0.100495 0 1.074363 0
62
+ H H13 1 0.29760969 0.66049384 0.38206398 1 0 0.100477 0 0.998104 0 0.151658 0 0.103225 0 1.072276 0 0 0.106768 0 1.06953 0 0 0.093982 0.100656 0 1.074333 0
63
+ H H14 1 0.22210496 0.08453854 0.88190023 1 0 0.100432 0 0.998097 0 0.142945 0 0.103207 0 1.072179 0 0 0.106762 0 1.069436 0 0 0.093981 0.100641 0 1.074195 0
64
+ H H15 1 0.70238568 0.33951650 0.61793890 1 0 0.100504 0 0.998165 0 0.151271 0 0.103259 0 1.072314 0 0 0.106788 0 1.069578 0 0 0.093974 0.100686 0 1.074366 0
65
+ H H16 1 0.13787610 0.89740870 0.27565238 1 0 0.396186 0 0.915405 0 0.627697 0 0.365553 0 0.980597 0 0 0.374738 0 0.967164 0 0 0.280934 0.359092 0 0.990039 0
66
+ H H17 1 0.12082458 0.86246478 0.22430350 1 0 0.397027 0 0.91458 0 0.633753 0 0.366175 0 0.979786 0 0 0.375362 0 0.96635 0 0 0.281376 0.359711 0 0.98923 0
67
+ H H18 1 0.86212648 0.10260324 0.72434698 1 0 0.396138 0 0.915437 0 0.627724 0 0.365535 0 0.980617 0 0 0.374716 0 0.96719 0 0 0.280952 0.359069 0 0.990063 0
68
+ H H19 1 0.87917314 0.13753662 0.77569602 1 0 0.396999 0 0.914608 0 0.633767 0 0.366136 0 0.979842 0 0 0.375325 0 0.966402 0 0 0.281364 0.359673 0 0.989285 0
69
+ H H20 1 0.14444488 0.46222826 0.18631384 1 0 0.379307 0 0.92667 0 0.610904 0 0.347599 0 1.002998 0 0 0.356791 0 0.989238 0 0 0.273636 0.341067 0 1.012793 0
70
+ H H21 1 0.77575108 0.95896558 0.31367040 1 0 0.378954 0 0.927878 0 0.605858 0 0.347241 0 1.003646 0 0 0.356429 0 0.989892 0 0 0.273128 0.340713 0 1.013435 0
71
+ H H22 1 0.85556058 0.53776957 0.81368608 1 0 0.379347 0 0.926609 0 0.610898 0 0.347642 0 1.002932 0 0 0.356834 0 0.989171 0 0 0.27366 0.341112 0 1.012723 0
72
+ H H23 1 0.22425303 0.04104281 0.68632862 1 0 0.379003 0 0.927751 0 0.605874 0 0.347302 0 1.003536 0 0 0.356489 0 0.989783 0 0 0.273185 0.340775 0 1.013323 0
73
+ H H24 1 0.19120138 0.24730199 0.19473573 1 0 0.415428 0 0.890007 0 0.659218 0 0.382231 0 0.958999 0 0 0.391825 0 0.944895 0 0 0.284344 0.375454 0 0.968962 0
74
+ H H25 1 0.55247998 0.99758631 0.30528241 1 0 0.414954 0 0.89068 0 0.649386 0 0.382011 0 0.959366 0 0 0.391617 0 0.945244 0 0 0.284039 0.375237 0 0.969319 0
75
+ H H26 1 0.80880568 0.75269581 0.80526355 1 0 0.415442 0 0.889993 0 0.659257 0 0.382264 0 0.958957 0 0 0.391856 0 0.944855 0 0 0.284379 0.375488 0 0.968916 0
76
+ H H27 1 0.44752567 0.00242209 0.69471696 1 0 0.415107 0 0.890465 0 0.649419 0 0.382202 0 0.959087 0 0 0.391797 0 0.944981 0 0 0.284114 0.375426 0 0.969043 0
77
+ C C28 1 0.61124900 0.14079577 0.11627357 1 0 -0.187387 0 3.705677 0 -0.077596 0 -0.174302 0 3.96273 0 0 -0.181239 0 3.982564 0 0 -0.037981 -0.169994 0 3.949777 0
78
+ C C29 1 0.52468599 0.49561812 0.38382170 1 0 -0.188538 0 3.706623 0 -0.145014 0 -0.175317 0 3.963269 0 0 -0.18227 0 3.982961 0 0 -0.037891 -0.170997 0 3.950391 0
79
+ C C30 1 0.38875247 0.85919322 0.88372488 1 0 -0.187517 0 3.705697 0 -0.077804 0 -0.174352 0 3.962743 0 0 -0.181266 0 3.982537 0 0 -0.037973 -0.170036 0 3.949776 0
80
+ C C31 1 0.47531584 0.50439917 0.61617904 1 0 -0.188431 0 3.706529 0 -0.144648 0 -0.175344 0 3.963374 0 0 -0.182307 0 3.983069 0 0 -0.037859 -0.171029 0 3.950513 0
81
+ C C32 1 0.55649302 0.28813942 0.09035627 1 0 0.145408 0 3.80666 0 0.008642 0 0.150717 0 4.077326 0 0 0.157068 0 4.096374 0 0 0.01191 0.146384 0 4.064582 0
82
+ C C33 1 0.69800612 0.46661840 0.40971892 1 0 0.145631 0 3.806156 0 0.065549 0 0.150983 0 4.077004 0 0 0.157407 0 4.095971 0 0 0.011746 0.146602 0 4.064332 0
83
+ C C34 1 0.44350997 0.71184246 0.90964080 1 0 0.14547 0 3.806961 0 0.008329 0 0.150746 0 4.07759 0 0 0.157091 0 4.096633 0 0 0.011908 0.146403 0 4.064845 0
84
+ C C35 1 0.30199776 0.53337947 0.59028164 1 0 0.145899 0 3.80582 0 0.065083 0 0.151215 0 4.076785 0 0 0.15764 0 4.095743 0 0 0.011796 0.146831 0 4.064116 0
85
+ C C36 1 0.62669145 0.32204798 0.04738033 1 0 -0.204995 0 3.746494 0 0.053733 0 -0.23875 0 4.004162 0 0 -0.243893 0 4.022736 0 0 -0.111085 -0.235336 0 3.991732 0
86
+ C C37 1 0.77499320 0.57963011 0.45272167 1 0 -0.204995 0 3.747163 0 0.03974 0 -0.239158 0 4.00481 0 0 -0.244278 0 4.023307 0 0 -0.11126 -0.23566 0 3.992207 0
87
+ C C38 1 0.37329745 0.67793399 0.95261687 1 0 -0.205048 0 3.746473 0 0.054792 0 -0.238844 0 4.004211 0 0 -0.243984 0 4.022786 0 0 -0.111079 -0.235413 0 3.991761 0
88
+ C C39 1 0.22499584 0.42037319 0.54728039 1 0 -0.205212 0 3.747329 0 0.039495 0 -0.239302 0 4.004913 0 0 -0.244451 0 4.023481 0 0 -0.111328 -0.235806 0 3.992313 0
89
+ C C40 1 0.74662185 0.20457832 0.02985793 1 0 0.160048 0 3.811867 0 0.033467 0 0.171 0 4.077935 0 0 0.17711 0 4.097449 0 0 0.00947 0.166802 0 4.064719 0
90
+ C C41 1 0.67516027 0.71711586 0.47028696 1 0 0.159282 0 3.812587 0 0.029903 0 0.171506 0 4.076784 0 0 0.1776 0 4.096371 0 0 0.009798 0.167317 0 4.06356 0
91
+ C C42 1 0.25335995 0.79540552 0.97014150 1 0 0.160275 0 3.811862 0 0.03305 0 0.171152 0 4.078019 0 0 0.177264 0 4.097531 0 0 0.009559 0.166956 0 4.06478 0
92
+ C C43 1 0.32483749 0.28289979 0.52971700 1 0 0.159266 0 3.812404 0 0.029953 0 0.171461 0 4.076689 0 0 0.177546 0 4.096274 0 0 0.009831 0.167268 0 4.06348 0
93
+ C C44 1 0.80372678 0.05895514 0.05505378 1 0 -0.133439 0 3.735062 0 0.077894 0 -0.15994 0 3.995491 0 0 -0.164202 0 4.013876 0 0 -0.106591 -0.157114 0 3.983091 0
94
+ C C45 1 0.50428428 0.74914922 0.44511153 1 0 -0.133611 0 3.735482 0 0.034579 0 -0.160139 0 3.995452 0 0 -0.164503 0 4.013834 0 0 -0.106547 -0.157269 0 3.983102 0
95
+ C C46 1 0.19625640 0.94101456 0.94494486 1 0 -0.133578 0 3.734983 0 0.078751 0 -0.160034 0 3.995464 0 0 -0.164298 0 4.013855 0 0 -0.106705 -0.15723 0 3.983114 0
96
+ C C47 1 0.49572061 0.25087168 0.55489226 1 0 -0.133274 0 3.735222 0 0.034758 0 -0.159854 0 3.995177 0 0 -0.164225 0 4.01359 0 0 -0.106487 -0.15698 0 3.98282 0
97
+ C C48 1 0.73576254 0.02923149 0.09801746 1 0 -0.02821 0 3.749709 0 -0.042982 0 -0.055204 0 4.012763 0 0 -0.052747 0 4.031053 0 0 -0.088687 -0.056708 0 4.000523 0
98
+ C C49 1 0.43147717 0.63835918 0.40213014 1 0 -0.028505 0 3.751209 0 -0.023929 0 -0.055392 0 4.013369 0 0 -0.052996 0 4.031878 0 0 -0.088892 -0.056854 0 4.00097 0
99
+ C C50 1 0.26422782 0.97075055 0.90198240 1 0 -0.028251 0 3.749718 0 -0.043307 0 -0.055336 0 4.012595 0 0 -0.052892 0 4.030885 0 0 -0.088732 -0.056826 0 4.000326 0
100
+ C C51 1 0.56853004 0.36165637 0.59787231 1 0 -0.028812 0 3.75146 0 -0.023817 0 -0.0556 0 4.013561 0 0 -0.053187 0 4.03207 0 0 -0.088962 -0.057051 0 4.001153 0
101
+ S S52 1 0.52994813 0.08567747 0.17189689 1 0 1.204831 0 5.52811 0 2.95823 0 1.122991 0 6.035077 0 0 1.166289 0 6.020177 0 0 0.520443 1.09318 0 6.044393 0
102
+ S S53 1 0.41388363 0.35901779 0.32815899 1 0 1.205668 0 5.527407 0 2.982434 0 1.123691 0 6.034522 0 0 1.167052 0 6.019649 0 0 0.521291 1.093871 0 6.043806 0
103
+ S S54 1 0.47005658 0.91432213 0.82810304 1 0 1.205097 0 5.527566 0 2.957945 0 1.123233 0 6.034512 0 0 1.166519 0 6.0196 0 0 0.520532 1.093431 0 6.043822 0
104
+ S S55 1 0.58612368 0.64100125 0.67184217 1 0 1.205825 0 5.527443 0 2.982512 0 1.123928 0 6.034531 0 0 1.167282 0 6.019649 0 0 0.521397 1.094091 0 6.043837 0
105
+ Br Br56 1 0.07103822 0.71883245 0.13564523 1 0 0.064678 0 1.45873 0 0.08728 0 0.086761 0 1.759702 0 0 0.083952 0 1.748965 0 0 0.155475 0.088514 0 1.767387 0
106
+ Br Br57 1 0.08312593 0.93552420 0.36413684 1 0 0.065062 0 1.458629 0 0.089968 0 0.087235 0 1.759308 0 0 0.084388 0 1.748701 0 0 0.155956 0.088999 0 1.767 0
107
+ Br Br58 1 0.92897361 0.28116882 0.86435316 1 0 0.064675 0 1.458796 0 0.087278 0 0.086745 0 1.759802 0 0 0.083942 0 1.749067 0 0 0.155439 0.088482 0 1.767547 0
108
+ Br Br59 1 0.91686577 0.06448417 0.63585936 1 0 0.065066 0 1.45856 0 0.089951 0 0.087276 0 1.75924 0 0 0.084428 0 1.748615 0 0 0.155938 0.08904 0 1.766932 0
109
+ N N60 1 0.25474353 0.00445578 0.17318106 1 0 -0.630023 0 2.656432 0 -1.136419 0 -0.573197 0 2.93987 0 0 -0.589374 0 2.934669 0 0 -0.387531 -0.561807 0 2.943158 0
110
+ N N61 1 0.33152219 0.08254868 0.32674856 1 0 -0.630134 0 2.65647 0 -1.171474 0 -0.573333 0 2.939843 0 0 -0.589585 0 2.934679 0 0 -0.388662 -0.56197 0 2.943163 0
111
+ N N62 1 0.74527150 0.99555257 0.82681845 1 0 -0.630037 0 2.656149 0 -1.136216 0 -0.573214 0 2.939604 0 0 -0.589391 0 2.934405 0 0 -0.387486 -0.561838 0 2.94291 0
112
+ N N63 1 0.66848584 0.91746505 0.67325223 1 0 -0.630247 0 2.656622 0 -1.171673 0 -0.573547 0 2.940075 0 0 -0.589766 0 2.934881 0 0 -0.388669 -0.56217 0 2.943393 0
113
+ Cl Cl64 1 0.40072631 0.43068060 0.10911656 1 0 -0.068608 0 1.518717 0 -0.187217 0 -0.057873 0 1.783327 0 0 -0.061325 0 1.778489 0 0 0.029389 -0.055351 0 1.786771 0
114
+ Cl Cl65 1 0.82158565 0.29196931 0.39091796 1 0 -0.068152 0 1.518292 0 -0.184628 0 -0.057425 0 1.782737 0 0 -0.060883 0 1.777886 0 0 0.029613 -0.054902 0 1.786181 0
115
+ Cl Cl66 1 0.59927442 0.56931373 0.89088326 1 0 -0.068573 0 1.518933 0 -0.187263 0 -0.057848 0 1.783573 0 0 -0.061295 0 1.778738 0 0 0.029391 -0.055316 0 1.787019 0
116
+ Cl Cl67 1 0.17840345 0.70804108 0.60908516 1 0 -0.068318 0 1.518003 0 -0.184615 0 -0.05756 0 1.782418 0 0 -0.061009 0 1.777565 0 0 0.029563 -0.055039 0 1.785869 0
117
+ Cl Cl68 1 0.81771776 0.23550923 0.97562888 1 0 -0.089612 0 1.509377 0 -0.218775 0 -0.074 0 1.768923 0 0 -0.07923 0 1.766843 0 0 0.013473 -0.070167 0 1.770422 0
118
+ Cl Cl69 1 0.76043223 0.84222253 0.52454195 1 0 -0.089141 0 1.509447 0 -0.217492 0 -0.073902 0 1.768448 0 0 -0.079116 0 1.766431 0 0 0.013627 -0.070111 0 1.769905 0
119
+ Cl Cl70 1 0.18227971 0.76447450 0.02436978 1 0 -0.08959 0 1.509435 0 -0.218849 0 -0.073959 0 1.769011 0 0 -0.079189 0 1.76693 0 0 0.013528 -0.070133 0 1.770516 0
120
+ Cl Cl71 1 0.23956938 0.15778421 0.47545999 1 0 -0.089181 0 1.509312 0 -0.217357 0 -0.073918 0 1.768304 0 0 -0.079137 0 1.766294 0 0 0.013617 -0.070122 0 1.769765 0
121
+ O O72 1 0.64058261 0.31081726 0.19968675 1 0 -0.68853 0 1.996084 0 -1.351878 0 -0.649398 0 2.265521 0 0 -0.670681 0 2.252677 0 0 -0.391021 -0.634036 0 2.273679 0
122
+ O O73 1 0.61129100 0.44219079 0.30040470 1 0 -0.687805 0 1.996311 0 -1.343608 0 -0.64874 0 2.265833 0 0 -0.670021 0 2.25296 0 0 -0.390457 -0.633368 0 2.273982 0
123
+ O O74 1 0.35942929 0.68918754 0.80031168 1 0 -0.68857 0 1.995992 0 -1.351887 0 -0.64943 0 2.265408 0 0 -0.670742 0 2.25265 0 0 -0.391049 -0.63407 0 2.27357 0
124
+ O O75 1 0.38871627 0.55782471 0.69959610 1 0 -0.687847 0 1.996308 0 -1.343548 0 -0.648786 0 2.265761 0 0 -0.670081 0 2.252932 0 0 -0.390518 -0.633402 0 2.27391 0
125
+ O O76 1 0.60844751 0.91264651 0.18346570 1 0 -0.668649 0 2.003422 0 -1.351428 0 -0.624601 0 2.26323 0 0 -0.643831 0 2.249431 0 0 -0.378447 -0.611021 0 2.272329 0
126
+ O O77 1 0.22918718 0.42591205 0.31662789 1 0 -0.669202 0 2.003637 0 -1.355227 0 -0.625033 0 2.263293 0 0 -0.644197 0 2.249378 0 0 -0.378618 -0.611485 0 2.272469 0
127
+ O O78 1 0.39156669 0.08736010 0.81653443 1 0 -0.668799 0 2.003358 0 -1.351363 0 -0.624764 0 2.263178 0 0 -0.643989 0 2.249377 0 0 -0.378536 -0.611178 0 2.272274 0
128
+ O O79 1 0.77081615 0.57410171 0.68337315 1 0 -0.669195 0 2.003601 0 -1.355201 0 -0.625035 0 2.263229 0 0 -0.644192 0 2.249306 0 0 -0.378608 -0.611481 0 2.272408 0
129
+ O O80 1 0.03683710 0.78747487 0.24999746 1 0 -0.875363 0 1.78825 0 -1.310835 0 -0.828857 0 1.954421 0 0 -0.844251 0 1.924981 0 0 -0.663855 -0.817932 0 1.975006 0
130
+ O O81 1 0.96316306 0.21253180 0.75000182 1 0 -0.875278 0 1.788274 0 -1.310914 0 -0.828797 0 1.954403 0 0 -0.844185 0 1.924962 0 0 -0.663865 -0.817858 0 1.97499 0
131
+ O O82 1 0.18694322 0.38719133 0.21007995 1 0 -0.880981 0 1.827287 0 -1.310561 0 -0.842691 0 2.003032 0 0 -0.85682 0 1.97179 0 0 -0.672449 -0.832713 0 2.025033 0
132
+ O O83 1 0.67691072 0.97782564 0.28992346 1 0 -0.881075 0 1.829743 0 -1.295828 0 -0.843239 0 2.004949 0 0 -0.857322 0 1.973628 0 0 -0.67209 -0.833275 0 2.026982 0
133
+ O O84 1 0.81306145 0.61280473 0.78991961 1 0 -0.881051 0 1.827287 0 -1.310599 0 -0.842791 0 2.003018 0 0 -0.856908 0 1.971772 0 0 -0.672511 -0.832805 0 2.025012 0
134
+ O O85 1 0.32309174 0.02217925 0.71007616 1 0 -0.881258 0 1.829537 0 -1.295877 0 -0.843472 0 2.00476 0 0 -0.857541 0 1.97344 0 0 -0.672208 -0.83351 0 2.026805 0
qmof_database/relaxed_structures/qmof-ad655ba.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH23C25(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.95927461
5
+ _cell_length_b 10.87986215
6
+ _cell_length_c 11.86823170
7
+ _cell_angle_alpha 83.38575553
8
+ _cell_angle_beta 77.41064574
9
+ _cell_angle_gamma 65.06740186
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH23C25(NO3)2
12
+ _chemical_formula_sum 'Zn2 H46 C50 N4 O12'
13
+ _cell_volume 1137.70826592
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 0.63545184 0.25263109 0.49632922 1 0 1.037275 0 1.792974 0 0 0.849445 0 2.249926 0 0 0.898788 0 2.194578 0 0 0.683729 0.813496 0 2.28904 0
49
+ Zn Zn1 1 0.36454903 0.74736809 0.50367072 1 0 1.037301 0 1.792937 0 0 0.849485 0 2.249894 0 0 0.898804 0 2.194536 0 0 0.683731 0.81353 0 2.289011 0
50
+ H H2 1 0.44469207 0.44763623 0.64781062 1 0 0.426748 0 0.877326 0 0 0.398102 0 0.937849 0 0 0.408472 0 0.922745 0 0 0.289344 0.390981 0 0.948227 0
51
+ H H3 1 0.55530880 0.55236296 0.35218932 1 0 0.426747 0 0.877324 0 0 0.398101 0 0.937847 0 0 0.408471 0 0.922744 0 0 0.289342 0.39098 0 0.948226 0
52
+ H H4 1 0.58415726 0.47680989 0.59683669 1 0 0.416692 0 0.887332 0 0 0.385378 0 0.95897 0 0 0.396218 0 0.94312 0 0 0.288291 0.377857 0 0.96989 0
53
+ H H5 1 0.41584212 0.52319032 0.40316341 1 0 0.416692 0 0.887323 0 0 0.385373 0 0.958977 0 0 0.396214 0 0.943126 0 0 0.288284 0.377851 0 0.969899 0
54
+ H H6 1 0.48618824 0.08310535 0.64231916 1 0 0.09472 0 0.977752 0 0 0.100479 0 1.04439 0 0 0.103793 0 1.041114 0 0 0.116092 0.097884 0 1.047243 0
55
+ H H7 1 0.51381102 0.91689284 0.35768202 1 0 0.094716 0 0.977749 0 0 0.100513 0 1.044359 0 0 0.103827 0 1.041085 0 0 0.116077 0.09791 0 1.047215 0
56
+ H H8 1 0.54501011 0.90421576 0.80031180 1 0 0.099927 0 0.961903 0 0 0.110816 0 1.022646 0 0 0.113075 0 1.024088 0 0 0.102532 0.10878 0 1.022797 0
57
+ H H9 1 0.45499028 0.09578446 0.19969064 1 0 0.099914 0 0.961956 0 0 0.110809 0 1.022684 0 0 0.113068 0 1.024126 0 0 0.102522 0.108776 0 1.022831 0
58
+ H H10 1 0.98638131 0.90788786 0.74798971 1 0 0.108843 0 0.956479 0 0 0.11793 0 1.018488 0 0 0.12011 0 1.020178 0 0 0.105394 0.115796 0 1.018723 0
59
+ H H11 1 0.01361853 0.09211133 0.25201041 1 0 0.108814 0 0.956497 0 0 0.117913 0 1.018486 0 0 0.120093 0 1.020177 0 0 0.105389 0.11578 0 1.018722 0
60
+ H H12 1 0.90645152 0.09005719 0.59685365 1 0 0.084842 0 0.941087 0 0 0.093335 0 1.005421 0 0 0.096023 0 1.002952 0 0 0.118323 0.091073 0 1.007713 0
61
+ H H13 1 0.09354880 0.90994096 0.40314397 1 0 0.084829 0 0.941101 0 0 0.093321 0 1.005439 0 0 0.096016 0 1.002949 0 0 0.118316 0.091058 0 1.007727 0
62
+ H H14 1 0.92818933 0.72484298 0.87245193 1 0 0.088716 0 0.922015 0 0 0.107556 0 0.976572 0 0 0.108438 0 0.976843 0 0 0.098269 0.106744 0 0.976658 0
63
+ H H15 1 0.07181061 0.27515824 0.12754964 1 0 0.088698 0 0.92194 0 0 0.107553 0 0.976489 0 0 0.108435 0 0.97676 0 0 0.098263 0.106742 0 0.976575 0
64
+ H H16 1 0.75052740 0.71986722 0.88356508 1 0 0.084724 0 0.936567 0 0 0.100341 0 0.998856 0 0 0.100856 0 1.000139 0 0 0.09591 0.099945 0 0.998043 0
65
+ H H17 1 0.24947299 0.28013299 0.11643736 1 0 0.084708 0 0.936552 0 0 0.10033 0 0.998848 0 0 0.100844 0 1.00013 0 0 0.095909 0.099933 0 0.998034 0
66
+ H H18 1 0.77924296 0.94613395 0.42760762 1 0 0.083747 0 0.959033 0 0 0.090313 0 1.025663 0 0 0.09309 0 1.023016 0 0 0.116391 0.088192 0 1.027789 0
67
+ H H19 1 0.22075744 0.05386626 0.57239398 1 0 0.083778 0 0.95899 0 0 0.090339 0 1.025621 0 0 0.093116 0 1.022971 0 0 0.116386 0.088218 0 1.027747 0
68
+ H H20 1 0.87332852 0.81436241 0.24865179 1 0 0.118973 0 0.963017 0 0 0.127418 0 1.023596 0 0 0.130829 0 1.022873 0 0 0.109744 0.124928 0 1.024416 0
69
+ H H21 1 0.12667189 0.18563780 0.75134896 1 0 0.118977 0 0.963 0 0 0.12743 0 1.023564 0 0 0.130842 0 1.02284 0 0 0.109741 0.124939 0 1.024386 0
70
+ H H22 1 0.70197604 0.19478795 0.05927406 1 0 0.096684 0 0.992943 0 0 0.106203 0 1.056071 0 0 0.108457 0 1.057082 0 0 0.099595 0.104763 0 1.055215 0
71
+ H H23 1 0.29802482 0.80521124 0.94072672 1 0 0.096678 0 0.992956 0 0 0.106204 0 1.056071 0 0 0.108461 0 1.057084 0 0 0.099594 0.104763 0 1.055214 0
72
+ H H24 1 0.62493243 0.31180857 0.24542266 1 0 0.091287 0 0.953369 0 0 0.097234 0 1.020144 0 0 0.099844 0 1.018029 0 0 0.116845 0.095179 0 1.02207 0
73
+ H H25 1 0.37506752 0.68819264 0.75457807 1 0 0.091275 0 0.953386 0 0 0.097243 0 1.020141 0 0 0.099861 0 1.018025 0 0 0.116828 0.095186 0 1.022069 0
74
+ H H26 1 0.86058156 0.99179038 0.95309708 1 0 0.067958 0 0.952972 0 0 0.085069 0 1.017638 0 0 0.086103 0 1.017905 0 0 0.088655 0.084449 0 1.017347 0
75
+ H H27 1 0.13941839 0.00821084 0.04690448 1 0 0.067989 0 0.952983 0 0 0.085097 0 1.017641 0 0 0.086131 0 1.017909 0 0 0.088658 0.084477 0 1.017351 0
76
+ H H28 1 0.96877952 0.84081434 0.02309368 1 0 0.084749 0 0.937107 0 0 0.100411 0 1.001075 0 0 0.101665 0 1.000726 0 0 0.096327 0.099614 0 1.001182 0
77
+ H H29 1 0.03121986 0.15918587 0.97690726 1 0 0.084733 0 0.937125 0 0 0.100395 0 1.00109 0 0 0.10165 0 1.00074 0 0 0.096319 0.0996 0 1.001196 0
78
+ H H30 1 0.63577430 0.92643803 0.01483180 1 0 0.058426 0 0.942832 0 0 0.076622 0 1.006022 0 0 0.077618 0 1.006268 0 0 0.086148 0.075953 0 1.005672 0
79
+ H H31 1 0.36422610 0.07356218 0.98516980 1 0 0.058475 0 0.942821 0 0 0.076676 0 1.006 0 0 0.077671 0 1.006248 0 0 0.086174 0.076007 0 1.00565 0
80
+ H H32 1 0.75647711 0.77286504 0.07312604 1 0 0.071843 0 0.922746 0 0 0.094873 0 0.974371 0 0 0.095262 0 0.975247 0 0 0.095293 0.094365 0 0.97405 0
81
+ H H33 1 0.24352375 0.22713416 0.92687558 1 0 0.071812 0 0.922833 0 0 0.094874 0 0.974424 0 0 0.095263 0 0.975299 0 0 0.095283 0.094364 0 0.974102 0
82
+ H H34 1 0.07606454 0.27080051 0.48886010 1 0 0.103992 0 0.952227 0 0 0.111018 0 1.021361 0 0 0.115282 0 1.017768 0 0 0.102285 0.107887 0 1.024102 0
83
+ H H35 1 0.92393645 0.72920069 0.51113875 1 0 0.104008 0 0.952193 0 0 0.11103 0 1.021334 0 0 0.115298 0 1.017742 0 0 0.102268 0.1079 0 1.024075 0
84
+ H H36 1 0.88188882 0.55935848 0.22711321 1 0 0.117318 0 0.94225 0 0 0.124796 0 1.007227 0 0 0.129956 0 1.002388 0 0 0.105893 0.120999 0 1.010747 0
85
+ H H37 1 0.11810954 0.44064172 0.77288623 1 0 0.117319 0 0.942193 0 0 0.124786 0 1.007185 0 0 0.129947 0 1.002345 0 0 0.10589 0.120989 0 1.010704 0
86
+ H H38 1 0.32210416 0.48856097 0.28540220 1 0 0.109613 0 1.00121 0 0 0.118237 0 1.068046 0 0 0.121604 0 1.065938 0 0 0.106682 0.115886 0 1.069466 0
87
+ H H39 1 0.67789478 0.51144023 0.71459618 1 0 0.109639 0 1.001232 0 0 0.118257 0 1.068062 0 0 0.121624 0 1.065954 0 0 0.106684 0.115904 0 1.069484 0
88
+ H H40 1 0.24621248 0.69111355 0.22923466 1 0 0.078194 0 0.935319 0 0 0.091116 0 1.000395 0 0 0.091908 0 0.999425 0 0 0.108641 0.090725 0 1.000606 0
89
+ H H41 1 0.75378634 0.30888563 0.77076481 1 0 0.078157 0 0.935349 0 0 0.091091 0 1.000416 0 0 0.091884 0 0.999447 0 0 0.108633 0.090701 0 1.000627 0
90
+ H H42 1 0.17861571 0.77877773 0.10383060 1 0 0.056781 0 0.945053 0 0 0.07031 0 1.014341 0 0 0.070905 0 1.013225 0 0 0.101861 0.069966 0 1.01502 0
91
+ H H43 1 0.82138322 0.22122348 0.89616863 1 0 0.056794 0 0.94501 0 0 0.070329 0 1.014298 0 0 0.070926 0 1.01318 0 0 0.101868 0.069986 0 1.014977 0
92
+ H H44 1 0.51096891 0.63358905 0.15131931 1 0 0.103953 0 0.950046 0 0 0.11765 0 1.004018 0 0 0.120883 0 1.002374 0 0 0.103334 0.115274 0 1.005354 0
93
+ H H45 1 0.48903048 0.36641115 0.84867994 1 0 0.104004 0 0.950053 0 0 0.117681 0 1.004031 0 0 0.120914 0 1.002387 0 0 0.103357 0.115298 0 1.005376 0
94
+ H H46 1 0.25309263 0.51229826 0.97530317 1 0 0.099789 0 0.939501 0 0 0.110761 0 0.996558 0 0 0.114478 0 0.994199 0 0 0.10298 0.108035 0 0.998378 0
95
+ H H47 1 0.74690619 0.48770092 0.02469630 1 0 0.099821 0 0.939476 0 0 0.110781 0 0.996539 0 0 0.114497 0 0.994181 0 0 0.102981 0.108057 0 0.99836 0
96
+ C C48 1 0.83090817 0.37814125 0.38160905 1 0 0.651385 0 3.908846 0 0 0.599553 0 4.203505 0 0 0.633718 0 4.195682 0 0 0.203793 0.576806 0 4.207302 0
97
+ C C49 1 0.16909223 0.62185895 0.61839170 1 0 0.651376 0 3.908856 0 0 0.599521 0 4.203561 0 0 0.633685 0 4.195739 0 0 0.203772 0.576775 0 4.207357 0
98
+ C C50 1 0.59385070 0.04243096 0.67147425 1 0 0.138376 0 3.683241 0 0 0.106176 0 3.931443 0 0 0.11439 0 3.94795 0 0 0.049167 0.101001 0 3.920246 0
99
+ C C51 1 0.40615017 0.95756823 0.32852568 1 0 0.138428 0 3.683179 0 0 0.106189 0 3.931361 0 0 0.114402 0 3.947869 0 0 0.049199 0.101023 0 3.920158 0
100
+ C C52 1 0.62831877 0.94362376 0.75853897 1 0 -0.16923 0 3.704572 0 0 -0.186865 0 3.9516 0 0 -0.195943 0 3.974328 0 0 -0.084693 -0.180841 0 3.936893 0
101
+ C C53 1 0.37168061 0.05637645 0.24146197 1 0 -0.169304 0 3.704697 0 0 -0.186922 0 3.951756 0 0 -0.195999 0 3.974485 0 0 -0.084712 -0.1809 0 3.93705 0
102
+ C C54 1 0.77009404 0.89253851 0.79001137 1 0 0.15756 0 3.715968 0 0 0.173727 0 3.951587 0 0 0.179196 0 3.974045 0 0 0.015784 0.170218 0 3.935882 0
103
+ C C55 1 0.22990534 0.10746170 0.20998957 1 0 0.157574 0 3.71597 0 0 0.173684 0 3.951663 0 0 0.179149 0 3.974128 0 0 0.015767 0.170174 0 3.935962 0
104
+ C C56 1 0.87268764 0.94558767 0.73011327 1 0 -0.173332 0 3.708438 0 0 -0.191665 0 3.95932 0 0 -0.200394 0 3.98208 0 0 -0.085482 -0.185932 0 3.944204 0
105
+ C C57 1 0.12731220 0.05441152 0.26988769 1 0 -0.173261 0 3.708459 0 0 -0.191572 0 3.959335 0 0 -0.2003 0 3.982098 0 0 -0.085444 -0.185839 0 3.94422 0
106
+ C C58 1 0.83028823 0.04551571 0.64471631 1 0 0.127013 0 3.701788 0 0 0.095186 0 3.953992 0 0 0.102711 0 3.972162 0 0 0.04662 0.090692 0 3.941114 0
107
+ C C59 1 0.16971162 0.95448347 0.35528213 1 0 0.126965 0 3.701823 0 0 0.095127 0 3.954031 0 0 0.102653 0 3.972205 0 0 0.046569 0.090635 0 3.941151 0
108
+ C C60 1 0.80613265 0.78772209 0.88600371 1 0 -0.165986 0 3.687098 0 0 -0.207807 0 3.93711 0 0 -0.209432 0 3.949522 0 0 -0.156802 -0.206464 0 3.928305 0
109
+ C C61 1 0.19386821 0.21227710 0.11399707 1 0 -0.165935 0 3.687019 0 0 -0.207767 0 3.937083 0 0 -0.20939 0 3.94949 0 0 -0.156793 -0.206425 0 3.92828 0
110
+ C C62 1 0.76880373 0.99819868 0.34378529 1 0 0.141353 0 3.700089 0 0 0.111292 0 3.952078 0 0 0.119003 0 3.969375 0 0 0.050409 0.106127 0 3.941069 0
111
+ C C63 1 0.23119770 0.00180153 0.65621612 1 0 0.141325 0 3.700076 0 0 0.111302 0 3.952058 0 0 0.119018 0 3.969348 0 0 0.050463 0.106135 0 3.941049 0
112
+ C C64 1 0.81906989 0.92459698 0.24325552 1 0 -0.174433 0 3.682059 0 0 -0.19124 0 3.926413 0 0 -0.200009 0 3.947859 0 0 -0.085993 -0.185956 0 3.913626 0
113
+ C C65 1 0.18093051 0.07540323 0.75674607 1 0 -0.174518 0 3.68215 0 0 -0.191323 0 3.926497 0 0 -0.200094 0 3.947939 0 0 -0.08606 -0.186039 0 3.91371 0
114
+ C C66 1 0.79962917 0.99337314 0.13674017 1 0 0.147018 0 3.741186 0 0 0.163283 0 3.979442 0 0 0.168697 0 4.001738 0 0 0.009444 0.159852 0 3.964935 0
115
+ C C67 1 0.20037123 0.00662707 0.86326143 1 0 0.147123 0 3.741175 0 0 0.163365 0 3.979452 0 0 0.168784 0 4.001745 0 0 0.009483 0.159934 0 3.964944 0
116
+ C C68 1 0.72484200 0.13501932 0.13844715 1 0 -0.197642 0 3.74137 0 0 -0.212162 0 3.985134 0 0 -0.220701 0 4.00667 0 0 -0.095949 -0.20688 0 3.971489 0
117
+ C C69 1 0.27515737 0.86498088 0.86155379 1 0 -0.197664 0 3.741409 0 0 -0.212176 0 3.98516 0 0 -0.220723 0 4.006703 0 0 -0.095953 -0.206893 0 3.971511 0
118
+ C C70 1 0.67904631 0.20163568 0.24212574 1 0 0.136289 0 3.708483 0 0 0.104716 0 3.959787 0 0 0.112491 0 3.976986 0 0 0.043528 0.099614 0 3.949021 0
119
+ C C71 1 0.32095261 0.79836555 0.75787517 1 0 0.136321 0 3.708559 0 0 0.104746 0 3.959851 0 0 0.11251 0 3.977061 0 0 0.043541 0.099646 0 3.949081 0
120
+ C C72 1 0.85402052 0.91991820 0.02510503 1 0 -0.159703 0 3.70116 0 0 -0.204245 0 3.95616 0 0 -0.205661 0 3.967766 0 0 -0.160291 -0.203063 0 3.947452 0
121
+ C C73 1 0.14597943 0.08008302 0.97489654 1 0 -0.159744 0 3.701174 0 0 -0.204288 0 3.956203 0 0 -0.205708 0 3.967811 0 0 -0.160284 -0.203106 0 3.947497 0
122
+ C C74 1 0.75392263 0.85185685 0.00573649 1 0 -0.083529 0 3.658053 0 0 -0.122418 0 3.916379 0 0 -0.123372 0 3.929872 0 0 -0.154476 -0.121425 0 3.90668 0
123
+ C C75 1 0.24607674 0.14814336 0.99426529 1 0 -0.083557 0 3.658179 0 0 -0.122474 0 3.916513 0 0 -0.123426 0 3.930007 0 0 -0.154478 -0.121479 0 3.906812 0
124
+ C C76 1 0.33729639 0.30560711 0.46041254 1 0 0.648598 0 3.906474 0 0 0.596647 0 4.20122 0 0 0.630355 0 4.19383 0 0 0.204328 0.573759 0 4.205575 0
125
+ C C77 1 0.66270210 0.69439510 0.53958497 1 0 0.648548 0 3.906419 0 0 0.596603 0 4.201189 0 0 0.630307 0 4.193801 0 0 0.204319 0.573714 0 4.205545 0
126
+ C C78 1 0.21044212 0.37500422 0.39503962 1 0 -0.043826 0 3.778454 0 0 -0.017739 0 4.01371 0 0 -0.024983 0 4.036795 0 0 -0.020764 -0.013472 0 3.999186 0
127
+ C C79 1 0.78955832 0.62499596 0.60495692 1 0 -0.043706 0 3.778362 0 0 -0.017659 0 4.01366 0 0 -0.024904 0 4.036753 0 0 -0.020734 -0.013394 0 3.999137 0
128
+ C C80 1 0.08387045 0.34493302 0.42098236 1 0 -0.082336 0 3.715592 0 0 -0.12365 0 3.970776 0 0 -0.122509 0 3.99074 0 0 -0.085967 -0.124788 0 3.958376 0
129
+ C C81 1 0.91613100 0.65506716 0.57901567 1 0 -0.082433 0 3.71557 0 0 -0.123726 0 3.970793 0 0 -0.12259 0 3.990763 0 0 -0.085961 -0.124866 0 3.958396 0
130
+ C C82 1 0.96676617 0.41070492 0.35926434 1 0 -0.052623 0 3.778422 0 0 -0.025998 0 4.01442 0 0 -0.033533 0 4.037951 0 0 -0.020456 -0.021273 0 3.998526 0
131
+ C C83 1 0.03323471 0.58929425 0.64073476 1 0 -0.052552 0 3.778354 0 0 -0.025954 0 4.014398 0 0 -0.033489 0 4.037933 0 0 -0.020451 -0.021229 0 3.998502 0
132
+ C C84 1 0.97493379 0.50814435 0.27342425 1 0 -0.170498 0 3.70842 0 0 -0.207706 0 3.964712 0 0 -0.208606 0 3.980354 0 0 -0.09337 -0.20623 0 3.953649 0
133
+ C C85 1 0.02506514 0.49185686 0.72657497 1 0 -0.170532 0 3.708323 0 0 -0.207706 0 3.96465 0 0 -0.208612 0 3.980282 0 0 -0.0934 -0.206231 0 3.953585 0
134
+ C C86 1 0.10198906 0.53764768 0.24747885 1 0 0.258482 0 3.825374 0 0 0.255066 0 4.087198 0 0 0.263514 0 4.103458 0 0 0.077347 0.248996 0 4.076132 0
135
+ C C87 1 0.89800884 0.46235353 0.75252056 1 0 0.258524 0 3.825242 0 0 0.255054 0 4.08714 0 0 0.263525 0 4.10337 0 0 0.077353 0.248985 0 4.076069 0
136
+ C C88 1 0.22071765 0.46967989 0.30677648 1 0 -0.193459 0 3.720425 0 0 -0.227829 0 3.967967 0 0 -0.229342 0 3.986257 0 0 -0.101964 -0.226786 0 3.955739 0
137
+ C C89 1 0.77928129 0.53032130 0.69322106 1 0 -0.193556 0 3.720432 0 0 -0.227885 0 3.967998 0 0 -0.229406 0 3.986284 0 0 -0.101997 -0.226842 0 3.955769 0
138
+ C C90 1 0.22332368 0.67774991 0.14577759 1 0 0.044592 0 3.650259 0 0 -0.022749 0 3.918202 0 0 -0.014356 0 3.922053 0 0 -0.06141 -0.028229 0 3.915197 0
139
+ C C91 1 0.77667571 0.32225028 0.85422166 1 0 0.044598 0 3.65021 0 0 -0.022737 0 3.918237 0 0 -0.014343 0 3.922083 0 0 -0.061418 -0.028217 0 3.915231 0
140
+ C C92 1 0.50594380 0.57653717 0.08369156 1 0 -0.11465 0 3.747903 0 0 -0.132533 0 3.991326 0 0 -0.135418 0 4.01297 0 0 -0.092826 -0.130579 0 3.976724 0
141
+ C C93 1 0.49405456 0.42346302 0.91630703 1 0 -0.114701 0 3.747914 0 0 -0.132518 0 3.991388 0 0 -0.135404 0 4.013034 0 0 -0.092813 -0.130557 0 3.976787 0
142
+ C C94 1 0.36600647 0.58385373 0.07120332 1 0 0.037091 0 3.77806 0 0 0.057809 0 4.017136 0 0 0.056228 0 4.042214 0 0 -0.022351 0.058761 0 4.000271 0
143
+ C C95 1 0.63399144 0.41614747 0.92879441 1 0 0.037203 0 3.777924 0 0 0.05777 0 4.017217 0 0 0.056188 0 4.042291 0 0 -0.022379 0.058721 0 4.000348 0
144
+ C C96 1 0.36137908 0.50647437 0.98676386 1 0 -0.103883 0 3.748352 0 0 -0.125715 0 3.99898 0 0 -0.12793 0 4.020216 0 0 -0.092132 -0.123944 0 3.984531 0
145
+ C C97 1 0.63861929 0.49352582 0.01323389 1 0 -0.103985 0 3.748347 0 0 -0.125763 0 3.999034 0 0 -0.127977 0 4.020269 0 0 -0.092147 -0.123992 0 3.984585 0
146
+ N N98 1 0.70214886 0.13445470 0.34362730 1 0 -0.338996 0 3.276215 0 0 -0.262472 0 3.546028 0 0 -0.281642 0 3.562292 0 0 -0.323067 -0.249312 0 3.535007 0
147
+ N N99 1 0.29785258 0.86554550 0.65637242 1 0 -0.338994 0 3.276243 0 0 -0.262525 0 3.546083 0 0 -0.281689 0 3.562343 0 0 -0.323082 -0.249364 0 3.535061 0
148
+ N N100 1 0.69306977 0.09366810 0.61579341 1 0 -0.330631 0 3.295081 0 0 -0.246337 0 3.567637 0 0 -0.266516 0 3.582543 0 0 -0.328085 -0.232286 0 3.556464 0
149
+ N N101 1 0.30692905 0.90633109 0.38420606 1 0 -0.330613 0 3.294954 0 0 -0.246308 0 3.56751 0 0 -0.266483 0 3.58241 0 0 -0.328055 -0.232254 0 3.55633 0
150
+ O O102 1 0.43376925 0.36069991 0.44642689 1 0 -0.688529 0 2.140925 0 0 -0.60105 0 2.401197 0 0 -0.631408 0 2.386693 0 0 -0.327076 -0.579503 0 2.410927 0
151
+ O O103 1 0.56622969 0.63930130 0.55357149 1 0 -0.688517 0 2.14094 0 0 -0.601052 0 2.401233 0 0 -0.631402 0 2.386727 0 0 -0.327086 -0.579501 0 2.410956 0
152
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qmof_database/relaxed_structures/qmof-adc0e78.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_VH12C14O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.75744032
5
+ _cell_length_b 14.23218192
6
+ _cell_length_c 15.74771755
7
+ _cell_angle_alpha 90.01075600
8
+ _cell_angle_beta 89.99639852
9
+ _cell_angle_gamma 90.03840383
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural VH12C14O5
12
+ _chemical_formula_sum 'V4 H48 C56 O20'
13
+ _cell_volume 1514.50676001
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
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+ _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
+ V V0 1 0.07793229 0.76659013 0.50084034 1 2.090109 0.878617 1.409026 1.825422 0.919896 2.979768 0.89
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+ H H41 1 0.97236974 0.75344980 0.15135212 1 0.039409 3.5e-05 0.090201 0.084982 3.1e-05 0.985559 0.0
76
+ H H42 1 0.47260093 0.74635643 0.84854905 1 0.041169 4.8e-05 0.090316 0.084874 4.3e-05 0.985942 0.0
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+ C C106 1 0.46089465 0.62126504 0.92747833 1 -0.038952 2.4e-05 -0.16335 -0.140767 2.3e-05 3.971518 0.0
141
+ C C107 1 0.03977098 0.37865135 0.42727177 1 -0.03992 -1.7e-05 -0.16329 -0.141384 2e-05 3.969307 0.0
142
+ O O108 1 0.30811698 0.80386602 0.50616786 1 -0.85165 -0.077857 -0.611627 -0.782267 -0.077545 1.843026 -0.078
143
+ O O109 1 0.19264078 0.19554559 0.00589499 1 -0.843828 -0.06344 -0.609059 -0.774968 -0.060556 1.845435 -0.059
144
+ O O110 1 0.69297472 0.30433245 0.99409134 1 -0.84068 0.060585 -0.606942 -0.771671 0.055612 1.843109 0.056
145
+ O O111 1 0.80816429 0.69619883 0.49381472 1 -0.853648 -0.078457 -0.612342 -0.783512 -0.078142 1.843823 -0.078
146
+ O O112 1 0.53857893 0.14062575 0.92283014 1 -1.140527 -0.000733 -0.348211 -0.60056 -0.003108 2.380972 -0.015
147
+ O O113 1 0.96079963 0.86113044 0.42330247 1 -1.142122 0.016775 -0.348387 -0.602568 0.011521 2.373245 -0.003
148
+ O O114 1 0.45994305 0.63883973 0.57651078 1 -1.140459 0.016831 -0.347538 -0.602118 0.01156 2.373817 -0.003
149
+ O O115 1 0.03829981 0.35922259 0.07719665 1 -1.139209 0.003285 -0.348125 -0.600034 0.004456 2.379146 0.017
150
+ O O116 1 0.95963856 0.83669846 0.59657962 1 -1.140789 0.015454 -0.348435 -0.601652 0.010287 2.380588 -0.005
151
+ O O117 1 0.53954015 0.16409531 0.09617378 1 -1.137233 -0.000451 -0.348729 -0.599486 -0.002762 2.38758 -0.015
152
+ O O118 1 0.03934396 0.33604920 0.90414258 1 -1.136203 0.00282 -0.348894 -0.598873 0.003936 2.386479 0.016
153
+ O O119 1 0.45963639 0.66367338 0.40325971 1 -1.140265 0.015571 -0.348741 -0.601633 0.010362 2.380882 -0.005
154
+ O O120 1 0.87183160 0.16095967 0.92028518 1 -1.130544 0.003924 -0.346992 -0.583976 0.004614 2.397023 0.017
155
+ O O121 1 0.62773148 0.83948123 0.41962293 1 -1.139487 0.021549 -0.345538 -0.58719 0.015623 2.39065 0.001
156
+ O O122 1 0.12710683 0.66078066 0.58054693 1 -1.139685 0.021398 -0.344888 -0.586654 0.015499 2.38795 0.001
157
+ O O123 1 0.37156756 0.33926318 0.07968922 1 -1.133835 -0.001157 -0.346755 -0.585538 -0.003172 2.396876 -0.015
158
+ O O124 1 0.62722407 0.81306810 0.60073280 1 -1.132292 0.020969 -0.345753 -0.585638 0.015135 2.371317 0.0
159
+ O O125 1 0.87246598 0.18524126 0.09855468 1 -1.12356 0.005228 -0.347174 -0.581996 0.005786 2.380862 0.018
160
+ O O126 1 0.37221300 0.31458549 0.90116122 1 -1.125517 -0.002613 -0.34692 -0.582779 -0.004472 2.380571 -0.017
161
+ O O127 1 0.12707537 0.68689930 0.39939831 1 -1.131149 0.02086 -0.345805 -0.585271 0.014992 2.3713 0.0
qmof_database/relaxed_structures/qmof-af3f09a.cif ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH9C13(NF)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.97791909
5
+ _cell_length_b 11.53466695
6
+ _cell_length_c 25.03500000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 91.98643275
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH9C13(NF)2
12
+ _chemical_formula_sum 'K4 H36 C52 N8 F8'
13
+ _cell_volume 1148.01493572
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ K K0 1 0.59161692 0.14207519 0.02286901 1 0 0.88977 0 0.507317 0 0 0.805772 0 0.721149 0 0 0.823359 0 0.699445 0 0.867368 0 0.811904 0.792788 0 0.736636 0
50
+ K K1 1 0.09161549 0.35792624 0.52286848 1 0 0.889754 0 0.507345 0 0 0.805777 0 0.721136 0 0 0.823371 0 0.699427 0 0.867372 0 0.81189 0.792797 0 0.736621 0
51
+ K K2 1 0.40838091 0.85792681 0.97713162 1 0 0.889779 0 0.507318 0 0 0.805805 0 0.72111 0 0 0.82339 0 0.6994 0 0.867381 0 0.811915 0.792824 0 0.736594 0
52
+ K K3 1 0.90838486 0.64207489 0.47713136 1 0 0.88977 0 0.50731 0 0 0.805777 0 0.721132 0 0 0.823367 0 0.699425 0 0.867376 0 0.811898 0.792796 0 0.736616 0
53
+ H H4 1 0.24094657 0.51183186 0.96730310 1 0 0.12113 0 0.954626 0 0 0.12727 0 1.021217 0 0 0.131149 0 1.018021 0 0.101608 0 0.105852 0.124422 0 1.023632 0
54
+ H H5 1 0.74094549 0.98816637 0.46730401 1 0 0.121078 0 0.954675 0 0 0.127246 0 1.021245 0 0 0.131109 0 1.018067 0 0.101575 0 0.10583 0.124399 0 1.023657 0
55
+ H H6 1 0.75905378 0.48816754 0.03269634 1 0 0.121099 0 0.954672 0 0 0.127267 0 1.021234 0 0 0.131127 0 1.018062 0 0.10144 0 0.105845 0.124418 0 1.023651 0
56
+ H H7 1 0.25905234 0.01183389 0.53269541 1 0 0.12109 0 0.954662 0 0 0.127255 0 1.021235 0 0 0.131117 0 1.018057 0 0.101419 0 0.10583 0.124406 0 1.02365 0
57
+ H H8 1 0.52306755 0.54688965 0.88060570 1 0 0.089588 0 0.977476 0 0 0.094613 0 1.047288 0 0 0.097957 0 1.04553 0 0.069665 0 0.094506 0.092227 0 1.048598 0
58
+ H H9 1 0.02306863 0.95311031 0.38060638 1 0 0.089593 0 0.97746 0 0 0.094603 0 1.047278 0 0 0.097948 0 1.04552 0 0.069779 0 0.094503 0.092219 0 1.048592 0
59
+ H H10 1 0.47693029 0.45310974 0.11939373 1 0 0.089598 0 0.977437 0 0 0.094616 0 1.047265 0 0 0.09796 0 1.045507 0 0.069778 0 0.094506 0.09223 0 1.048574 0
60
+ H H11 1 0.97692920 0.04689169 0.61939304 1 0 0.089598 0 0.977436 0 0 0.094617 0 1.047247 0 0 0.097961 0 1.045491 0 0.069761 0 0.094493 0.09223 0 1.048556 0
61
+ H H12 1 0.60746890 0.37931221 0.81883609 1 0 0.078015 0 0.979659 0 0 0.089841 0 1.043902 0 0 0.09182 0 1.043748 0 0.063541 0 0.092995 0.088431 0 1.04403 0
62
+ H H13 1 0.10746747 0.12068662 0.31883716 1 0 0.078063 0 0.979599 0 0 0.089882 0 1.043849 0 0 0.091861 0 1.043694 0 0.063579 0 0.093011 0.088466 0 1.043984 0
63
+ H H14 1 0.39252642 0.62068632 0.18116333 1 0 0.078136 0 0.979536 0 0 0.089913 0 1.04383 0 0 0.091893 0 1.043673 0 0.063549 0 0.093002 0.088499 0 1.043964 0
64
+ H H15 1 0.89253288 0.87931364 0.68116228 1 0 0.078157 0 0.979546 0 0 0.089881 0 1.043894 0 0 0.091861 0 1.043737 0 0.063598 0 0.092996 0.088464 0 1.044032 0
65
+ H H16 1 0.41260928 0.18519217 0.84210118 1 0 0.083439 0 0.978207 0 0 0.094566 0 1.043333 0 0 0.096924 0 1.04208 0 0.018378 0 0.09565 0.092833 0 1.044383 0
66
+ H H17 1 0.91261071 0.31480666 0.34210131 1 0 0.083389 0 0.978221 0 0 0.094508 0 1.043364 0 0 0.096867 0 1.042108 0 0.01841 0 0.095635 0.092776 0 1.044413 0
67
+ H H18 1 0.58738855 0.81480636 0.15789905 1 0 0.083414 0 0.978198 0 0 0.094528 0 1.043347 0 0 0.096888 0 1.042092 0 0.018371 0 0.095642 0.092794 0 1.044401 0
68
+ H H19 1 0.08739215 0.68519447 0.65789775 1 0 0.083401 0 0.978276 0 0 0.094539 0 1.043392 0 0 0.09689 0 1.042145 0 0.018441 0 0.095637 0.092805 0 1.044444 0
69
+ H H20 1 0.93547308 0.60091809 0.81111279 1 0 0.116785 0 0.938842 0 0 0.131076 0 0.993316 0 0 0.133581 0 0.992589 0 0.097029 0 0.10798 0.129275 0 0.993919 0
70
+ H H21 1 0.43546410 0.89908448 0.31111142 1 0 0.116799 0 0.938863 0 0 0.131061 0 0.99336 0 0 0.133562 0 0.992634 0 0.09704 0 0.107978 0.12926 0 0.993962 0
71
+ H H22 1 0.06453230 0.39908218 0.18888948 1 0 0.116799 0 0.938814 0 0 0.131079 0 0.993287 0 0 0.133584 0 0.99256 0 0.09704 0 0.10797 0.129277 0 0.99389 0
72
+ H H23 1 0.56453373 0.10091665 0.68888801 1 0 0.116797 0 0.938825 0 0 0.131055 0 0.993332 0 0 0.133557 0 0.992606 0 0.097051 0 0.107958 0.129253 0 0.993934 0
73
+ H H24 1 0.57989773 0.68045224 0.73423326 1 0 0.079505 0 0.965994 0 0 0.089478 0 1.029967 0 0 0.092158 0 1.029029 0 0.016429 0 0.092421 0.08756 0 1.030709 0
74
+ H H25 1 0.07989126 0.81954772 0.23423111 1 0 0.079554 0 0.965913 0 0 0.089502 0 1.029917 0 0 0.092182 0 1.02898 0 0.016352 0 0.092421 0.087582 0 1.030661 0
75
+ H H26 1 0.42011269 0.31954629 0.26576823 1 0 0.079463 0 0.965988 0 0 0.089442 0 1.029964 0 0 0.092125 0 1.029019 0 0.016369 0 0.092386 0.087506 0 1.030724 0
76
+ H H27 1 0.92011160 0.18045168 0.76576834 1 0 0.079464 0 0.965973 0 0 0.089444 0 1.02995 0 0 0.092126 0 1.029008 0 0.016363 0 0.092378 0.087512 0 1.030705 0
77
+ H H28 1 0.38493749 0.88551668 0.73757729 1 0 0.082457 0 0.971473 0 0 0.094547 0 1.03358 0 0 0.09689 0 1.032946 0 0.068328 0 0.094896 0.092813 0 1.03415 0
78
+ H H29 1 0.88494395 0.61448155 0.23757665 1 0 0.082493 0 0.971431 0 0 0.094571 0 1.033558 0 0 0.096911 0 1.032924 0 0.068213 0 0.09489 0.092836 0 1.034131 0
79
+ H H30 1 0.61507041 0.11448098 0.26242299 1 0 0.082447 0 0.971447 0 0 0.094511 0 1.0336 0 0 0.096864 0 1.032953 0 0.068243 0 0.094869 0.092776 0 1.034171 0
80
+ H H31 1 0.11506394 0.38551785 0.76242204 1 0 0.082459 0 0.971444 0 0 0.094518 0 1.033602 0 0 0.096869 0 1.03296 0 0.068291 0 0.094875 0.092782 0 1.034176 0
81
+ H H32 1 0.53288008 0.00863657 0.81564556 1 0 0.08874 0 0.970358 0 0 0.100841 0 1.032277 0 0 0.103355 0 1.031017 0 0.0293 0 0.096689 0.098962 0 1.033408 0
82
+ H H33 1 0.03288368 0.49136399 0.31564506 1 0 0.088758 0 0.970377 0 0 0.100869 0 1.032279 0 0 0.103382 0 1.031019 0 0.0293 0 0.096701 0.09899 0 1.033409 0
83
+ H H34 1 0.46712279 0.99136282 0.18435469 1 0 0.088756 0 0.970375 0 0 0.100867 0 1.032271 0 0 0.103376 0 1.031016 0 0.029283 0 0.096714 0.098988 0 1.033403 0
84
+ H H35 1 0.96711667 0.50863627 0.68435438 1 0 0.08875 0 0.970374 0 0 0.100858 0 1.032277 0 0 0.103373 0 1.031014 0 0.029308 0 0.0967 0.098978 0 1.03341 0
85
+ H H36 1 0.98870122 0.08472113 0.85378702 1 0 0.007371 0 0.963226 0 0 0.025713 0 1.032129 0 0 0.026677 0 1.028695 0 0.033063 0 0.10444 0.024937 0 1.034583 0
86
+ H H37 1 0.48869979 0.41527857 0.35378729 1 0 0.007356 0 0.963233 0 0 0.025697 0 1.032134 0 0 0.026662 0 1.028699 0 0.033067 0 0.104434 0.02492 0 1.034592 0
87
+ H H38 1 0.01129913 0.91527827 0.14621282 1 0 0.00738 0 0.963216 0 0 0.025705 0 1.032143 0 0 0.026669 0 1.028708 0 0.033048 0 0.10444 0.024947 0 1.034574 0
88
+ H H39 1 0.51129804 0.58472256 0.64621254 1 0 0.00739 0 0.963175 0 0 0.025701 0 1.032111 0 0 0.026667 0 1.028674 0 0.033067 0 0.104434 0.024931 0 1.034552 0
89
+ C C40 1 0.20243346 0.23388278 0.91747005 1 0 0.118828 0 3.939562 0 0 0.11692 0 4.187433 0 0 0.122504 0 4.212209 0 0.428163 0 0.056932 0.113218 0 4.170581 0
90
+ C C41 1 0.70242986 0.26611692 0.41747015 1 0 0.118806 0 3.939603 0 0 0.116887 0 4.187482 0 0 0.12247 0 4.212257 0 0.42818 0 0.056918 0.113183 0 4.170629 0
91
+ C C42 1 0.79756689 0.76611661 0.08253019 1 0 0.118799 0 3.939476 0 0 0.116878 0 4.187345 0 0 0.122462 0 4.21212 0 0.42817 0 0.056895 0.113172 0 4.170493 0
92
+ C C43 1 0.29756798 0.73388421 0.58252968 1 0 0.118818 0 3.939422 0 0 0.116881 0 4.187325 0 0 0.122466 0 4.212096 0 0.428164 0 0.056926 0.113176 0 4.170475 0
93
+ C C44 1 0.17500063 0.33101693 0.95102098 1 0 0.185016 0 3.75029 0 0 0.177672 0 4.02291 0 0 0.183633 0 4.035212 0 0.237637 0 0.065677 0.173224 0 4.014843 0
94
+ C C45 1 0.67500206 0.16898277 0.45102190 1 0 0.184967 0 3.750195 0 0 0.177634 0 4.022818 0 0 0.183595 0 4.035117 0 0.237804 0 0.065676 0.173189 0 4.014747 0
95
+ C C46 1 0.82499721 0.66898247 0.04897845 1 0 0.185016 0 3.750198 0 0 0.17771 0 4.02278 0 0 0.183672 0 4.035077 0 0.237649 0 0.065744 0.173271 0 4.014702 0
96
+ C C47 1 0.32499829 0.83101836 0.54897794 1 0 0.185024 0 3.750152 0 0 0.1777 0 4.02277 0 0 0.183661 0 4.035068 0 0.23779 0 0.065705 0.173255 0 4.014699 0
97
+ C C48 1 0.28140409 0.44176828 0.93914367 1 0 -0.163999 0 3.789158 0 0 -0.19414 0 4.055668 0 0 -0.194983 0 4.072541 0 0.079786 0 -0.102765 -0.193334 0 4.04434 0
98
+ C C49 1 0.78140552 0.05823142 0.43914459 1 0 -0.163976 0 3.789144 0 0 -0.194147 0 4.055656 0 0 -0.194975 0 4.072534 0 0.079616 0 -0.102757 -0.193344 0 4.044334 0
99
+ C C50 1 0.71859375 0.55823112 0.06085576 1 0 -0.164019 0 3.789265 0 0 -0.194199 0 4.055773 0 0 -0.195025 0 4.072651 0 0.079772 0 -0.102789 -0.193397 0 4.044445 0
100
+ C C51 1 0.21859483 0.94176798 0.56085485 1 0 -0.164007 0 3.789254 0 0 -0.194184 0 4.055768 0 0 -0.195012 0 4.072651 0 0.079602 0 -0.102768 -0.193379 0 4.04444 0
101
+ C C52 1 0.43502139 0.46060801 0.89063125 1 0 -0.070855 0 3.78696 0 0 -0.087347 0 4.049547 0 0 -0.090446 0 4.070958 0 -0.05072 0 -0.103614 -0.085285 0 4.035017 0
102
+ C C53 1 0.93502534 0.03939169 0.39063219 1 0 -0.07082 0 3.786935 0 0 -0.087292 0 4.049529 0 0 -0.09039 0 4.070937 0 -0.050832 0 -0.103595 -0.085234 0 4.034999 0
103
+ C C54 1 0.56497644 0.53939139 0.10936778 1 0 -0.070798 0 3.786945 0 0 -0.087283 0 4.049515 0 0 -0.090381 0 4.070923 0 -0.050838 0 -0.103574 -0.08522 0 4.034982 0
104
+ C C55 1 0.06497501 0.96060944 0.60936725 1 0 -0.070803 0 3.786888 0 0 -0.087272 0 4.049427 0 0 -0.090372 0 4.070837 0 -0.050771 0 -0.103556 -0.085208 0 4.034894 0
105
+ C C56 1 0.47755662 0.36721650 0.85606185 1 0 -0.069441 0 3.811017 0 0 -0.085463 0 4.061748 0 0 -0.086297 0 4.085162 0 -0.012433 0 -0.100396 -0.084708 0 4.045755 0
106
+ C C57 1 0.97755554 0.13278320 0.35606276 1 0 -0.069496 0 3.811006 0 0 -0.08551 0 4.061728 0 0 -0.086345 0 4.085144 0 -0.012435 0 -0.100409 -0.084749 0 4.045736 0
107
+ C C58 1 0.52244122 0.63278290 0.14393758 1 0 -0.069562 0 3.810954 0 0 -0.085546 0 4.061679 0 0 -0.08638 0 4.085094 0 -0.012408 0 -0.10041 -0.084788 0 4.045688 0
108
+ C C59 1 0.02244481 0.86721706 0.64393668 1 0 -0.069559 0 3.811034 0 0 -0.085502 0 4.061744 0 0 -0.086335 0 4.085156 0 -0.012478 0 -0.100389 -0.084743 0 4.045753 0
109
+ C C60 1 0.36523948 0.25680239 0.86917321 1 0 -0.149486 0 3.734206 0 0 -0.16414 0 3.982282 0 0 -0.170106 0 4.006301 0 -0.020056 0 -0.100629 -0.160151 0 3.966089 0
110
+ C C61 1 0.86523840 0.24319645 0.36917413 1 0 -0.149421 0 3.734237 0 0 -0.164067 0 3.982314 0 0 -0.170033 0 4.006333 0 -0.02005 0 -0.100617 -0.160078 0 3.966117 0
111
+ C C62 1 0.63476087 0.74319701 0.13082663 1 0 -0.149465 0 3.734181 0 0 -0.164103 0 3.982235 0 0 -0.17007 0 4.006254 0 -0.020054 0 -0.100629 -0.160117 0 3.966047 0
112
+ C C63 1 0.13476447 0.75680469 0.63082573 1 0 -0.149456 0 3.734372 0 0 -0.164104 0 3.982401 0 0 -0.170064 0 4.006423 0 -0.020065 0 -0.10063 -0.160116 0 3.966208 0
113
+ C C64 1 0.82507518 0.87793952 0.85792676 1 0 0.133091 0 3.91341 0 0 0.125894 0 4.170466 0 0 0.132085 0 4.193193 0 0.428241 0 0.069423 0.121744 0 4.155072 0
114
+ C C65 1 0.32507878 0.62206217 0.35792626 1 0 0.133158 0 3.913447 0 0 0.125945 0 4.170475 0 0 0.132144 0 4.193202 0 0.428304 0 0.06945 0.121795 0 4.15508 0
115
+ C C66 1 0.17491762 0.12206074 0.14207424 1 0 0.133098 0 3.913349 0 0 0.125859 0 4.170438 0 0 0.13205 0 4.193158 0 0.42826 0 0.069412 0.121708 0 4.155046 0
116
+ C C67 1 0.67492157 0.37793809 0.64207359 1 0 0.133125 0 3.913396 0 0 0.125887 0 4.17047 0 0 0.132081 0 4.193196 0 0.428233 0 0.069418 0.121736 0 4.155076 0
117
+ C C68 1 0.92315774 0.76108916 0.85408510 1 0 0.215344 0 3.727618 0 0 0.201461 0 4.008391 0 0 0.20904 0 4.018077 0 0.352171 0 0.088188 0.19587 0 4.002208 0
118
+ C C69 1 0.42315128 0.73891254 0.35408455 1 0 0.215315 0 3.727864 0 0 0.201492 0 4.008562 0 0 0.209047 0 4.018276 0 0.352167 0 0.088214 0.1959 0 4.002379 0
119
+ C C70 1 0.07684010 0.23891024 0.14591632 1 0 0.215529 0 3.727549 0 0 0.201669 0 4.008284 0 0 0.209248 0 4.017969 0 0.352309 0 0.08829 0.196078 0 4.002101 0
120
+ C C71 1 0.57684656 0.26108773 0.64591528 1 0 0.215372 0 3.727753 0 0 0.201552 0 4.008467 0 0 0.209117 0 4.018168 0 0.352173 0 0.088238 0.19596 0 4.002284 0
121
+ C C72 1 0.84215467 0.68971649 0.81110011 1 0 -0.176105 0 3.802906 0 0 -0.201763 0 4.059434 0 0 -0.203592 0 4.078501 0 -0.007854 0 -0.103734 -0.200335 0 4.046543 0
122
+ C C73 1 0.34215073 0.81028434 0.31109957 1 0 -0.176149 0 3.803037 0 0 -0.20179 0 4.059543 0 0 -0.203606 0 4.078612 0 -0.007863 0 -0.103736 -0.20036 0 4.046647 0
123
+ C C74 1 0.15784568 0.31028291 0.18890133 1 0 -0.176175 0 3.802908 0 0 -0.20182 0 4.05941 0 0 -0.20365 0 4.078478 0 -0.007859 0 -0.103698 -0.200389 0 4.04651 0
124
+ C C75 1 0.65784962 0.18971592 0.68890027 1 0 -0.176156 0 3.802974 0 0 -0.201792 0 4.059486 0 0 -0.203611 0 4.078547 0 -0.007854 0 -0.103724 -0.200362 0 4.046588 0
125
+ C C76 1 0.64899797 0.73518638 0.76835821 1 0 -0.076211 0 3.803348 0 0 -0.088074 0 4.058744 0 0 -0.091982 0 4.082232 0 -0.014133 0 -0.104266 -0.085403 0 4.04271 0
126
+ C C77 1 0.14899905 0.76481272 0.26835690 1 0 -0.076249 0 3.803385 0 0 -0.088098 0 4.058788 0 0 -0.092004 0 4.082272 0 -0.014099 0 -0.104293 -0.085426 0 4.042754 0
127
+ C C78 1 0.35100489 0.26481302 0.23164245 1 0 -0.076165 0 3.803338 0 0 -0.088034 0 4.058715 0 0 -0.091941 0 4.082208 0 -0.014118 0 -0.104243 -0.085349 0 4.042683 0
128
+ C C79 1 0.85100633 0.23518668 0.73164218 1 0 -0.076157 0 3.803353 0 0 -0.088024 0 4.058726 0 0 -0.091931 0 4.082217 0 -0.014108 0 -0.104213 -0.085342 0 4.042694 0
129
+ C C80 1 0.54293409 0.85049183 0.77015670 1 0 -0.07181 0 3.819709 0 0 -0.090334 0 4.073474 0 0 -0.090823 0 4.096169 0 -0.019357 0 -0.102327 -0.089781 0 4.057957 0
130
+ C C81 1 0.04294020 0.64950640 0.27015582 1 0 -0.071857 0 3.819698 0 0 -0.090377 0 4.073472 0 0 -0.090861 0 4.096166 0 -0.019254 0 -0.102296 -0.089823 0 4.057952 0
131
+ C C82 1 0.45706878 0.14950670 0.22984395 1 0 -0.071792 0 3.819644 0 0 -0.090313 0 4.073433 0 0 -0.090808 0 4.096123 0 -0.019307 0 -0.102331 -0.08976 0 4.057913 0
132
+ C C83 1 0.95706769 0.35049213 0.72984327 1 0 -0.071786 0 3.819662 0 0 -0.090304 0 4.073449 0 0 -0.0908 0 4.096142 0 -0.019335 0 -0.102322 -0.089751 0 4.05793 0
133
+ C C84 1 0.62771778 0.92010719 0.81410000 1 0 -0.15619 0 3.743846 0 0 -0.172619 0 3.995574 0 0 -0.178049 0 4.018512 0 -0.018879 0 -0.102488 -0.168958 0 3.980078 0
134
+ C C85 1 0.12772390 0.57989277 0.31409951 1 0 -0.156225 0 3.743857 0 0 -0.172655 0 3.995594 0 0 -0.178083 0 4.01853 0 -0.018862 0 -0.102531 -0.168994 0 3.9801 0
135
+ C C86 1 0.37228005 0.07989221 0.18590023 1 0 -0.156262 0 3.743848 0 0 -0.172679 0 3.995575 0 0 -0.178104 0 4.018517 0 -0.018866 0 -0.102512 -0.16902 0 3.980084 0
136
+ C C87 1 0.87228149 0.42010662 0.68589996 1 0 -0.156205 0 3.74382 0 0 -0.172619 0 3.995545 0 0 -0.178049 0 4.018485 0 -0.018869 0 -0.102473 -0.16896 0 3.980053 0
137
+ C C88 1 0.99754030 0.05227459 0.89541509 1 0 0.339404 0 3.896178 0 0 0.292951 0 4.174855 0 0 0.314068 0 4.183927 0 1.132066 0 0.148918 0.279055 0 4.167872 0
138
+ C C89 1 0.49753887 0.44772597 0.39541457 1 0 0.339461 0 3.896048 0 0 0.293006 0 4.174724 0 0 0.31412 0 4.183792 0 1.132053 0 0.14894 0.279109 0 4.167741 0
139
+ C C90 1 0.00246005 0.94772481 0.10458595 1 0 0.339397 0 3.896036 0 0 0.292944 0 4.174732 0 0 0.31406 0 4.183795 0 1.132027 0 0.148921 0.27904 0 4.167747 0
140
+ C C91 1 0.50246148 0.55227516 0.60458528 1 0 0.339433 0 3.896106 0 0 0.292995 0 4.17478 0 0 0.314111 0 4.183848 0 1.132056 0 0.148928 0.279101 0 4.167799 0
141
+ N N92 1 0.08564647 0.12612588 0.93424484 1 0 -0.606211 0 3.163743 0 0 -0.563234 0 3.453297 0 0 -0.584981 0 3.466223 0 -1.275073 0 -0.491718 -0.548123 0 3.443831 0
142
+ N N93 1 0.58564036 0.37387469 0.43424492 1 0 -0.606238 0 3.163648 0 0 -0.56326 0 3.453206 0 0 -0.585011 0 3.466145 0 -1.275059 0 -0.491733 -0.54815 0 3.443742 0
143
+ N N94 1 0.91435639 0.87387439 0.06575582 1 0 -0.606228 0 3.1636 0 0 -0.563253 0 3.45316 0 0 -0.584998 0 3.466086 0 -1.275027 0 -0.491731 -0.548145 0 3.4437 0
144
+ N N95 1 0.41435999 0.62612644 0.56575492 1 0 -0.606253 0 3.163678 0 0 -0.563268 0 3.453231 0 0 -0.585017 0 3.466166 0 -1.275054 0 -0.491733 -0.54816 0 3.443768 0
145
+ N N96 1 0.92366333 0.94155731 0.90329859 1 0 -0.598819 0 3.176038 0 0 -0.552391 0 3.466505 0 0 -0.574241 0 3.479025 0 -1.297619 0 -0.521133 -0.537231 0 3.457361 0
146
+ N N97 1 0.42366441 0.55844352 0.40329808 1 0 -0.598813 0 3.17605 0 0 -0.552377 0 3.466514 0 0 -0.574236 0 3.479058 0 -1.297674 0 -0.521125 -0.537216 0 3.457367 0
147
+ N N98 1 0.07633199 0.05844295 0.09670242 1 0 -0.598779 0 3.175985 0 0 -0.55233 0 3.466454 0 0 -0.574194 0 3.479015 0 -1.297604 0 -0.5211 -0.537171 0 3.457312 0
148
+ N N99 1 0.57633342 0.44155675 0.59670175 1 0 -0.598846 0 3.176024 0 0 -0.552403 0 3.466495 0 0 -0.574263 0 3.47904 0 -1.297589 0 -0.521121 -0.537244 0 3.457347 0
149
+ F F100 1 0.02803652 0.31430730 0.00004058 1 0 -0.25521 0 1.250296 0 0 -0.197276 0 1.426189 0 0 -0.207387 0 1.416954 0 -0.654526 0 -0.165681 -0.189874 0 1.432512 0
150
+ F F101 1 0.52803796 0.18569240 0.50004150 1 0 -0.255175 0 1.250257 0 0 -0.197241 0 1.426144 0 0 -0.207354 0 1.416909 0 -0.654573 0 -0.165679 -0.18984 0 1.432467 0
151
+ F F102 1 0.97195880 0.68569470 0.99995884 1 0 -0.255192 0 1.250283 0 0 -0.19727 0 1.426161 0 0 -0.207383 0 1.416929 0 -0.654549 0 -0.165711 -0.189872 0 1.432482 0
152
+ F F103 1 0.47196239 0.81430786 0.49995794 1 0 -0.255206 0 1.250241 0 0 -0.197273 0 1.426126 0 0 -0.207386 0 1.416891 0 -0.654586 0 -0.165701 -0.189874 0 1.432449 0
153
+ F F104 1 0.12240133 0.71635358 0.89529369 1 0 -0.234175 0 1.245379 0 0 -0.171862 0 1.412362 0 0 -0.182335 0 1.404287 0 -0.652053 0 -0.127731 -0.164198 0 1.417888 0
154
+ F F105 1 0.62238264 0.78365245 0.39529370 1 0 -0.234139 0 1.245531 0 0 -0.17186 0 1.412516 0 0 -0.182327 0 1.404449 0 -0.652035 0 -0.127736 -0.164197 0 1.418043 0
155
+ F F106 1 0.87760153 0.28364842 0.10470857 1 0 -0.234261 0 1.2454 0 0 -0.171943 0 1.412385 0 0 -0.182416 0 1.404307 0 -0.652137 0 -0.127813 -0.16428 0 1.417911 0
156
+ F F107 1 0.37761268 0.21634782 0.60470651 1 0 -0.234183 0 1.245467 0 0 -0.171915 0 1.412467 0 0 -0.182385 0 1.404394 0 -0.652051 0 -0.12777 -0.164252 0 1.417994 0