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QMOF_dataset

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  1. .gitattributes +1 -0
  2. qmof_database/qmof.csv +3 -0
  3. qmof_database/relaxed_structures/qmof-0344237.cif +245 -0
  4. qmof_database/relaxed_structures/qmof-0f0d142.cif +136 -0
  5. qmof_database/relaxed_structures/qmof-1942bae.cif +197 -0
  6. qmof_database/relaxed_structures/qmof-1a947f4.cif +179 -0
  7. qmof_database/relaxed_structures/qmof-1ac2507.cif +93 -0
  8. qmof_database/relaxed_structures/qmof-2029646.cif +77 -0
  9. qmof_database/relaxed_structures/qmof-231ce7d.cif +195 -0
  10. qmof_database/relaxed_structures/qmof-26406d0.cif +183 -0
  11. qmof_database/relaxed_structures/qmof-2b2292f.cif +123 -0
  12. qmof_database/relaxed_structures/qmof-2eac1e9.cif +124 -0
  13. qmof_database/relaxed_structures/qmof-3355877.cif +88 -0
  14. qmof_database/relaxed_structures/qmof-351413a.cif +134 -0
  15. qmof_database/relaxed_structures/qmof-3576bff.cif +110 -0
  16. qmof_database/relaxed_structures/qmof-369e546.cif +95 -0
  17. qmof_database/relaxed_structures/qmof-369fa70.cif +123 -0
  18. qmof_database/relaxed_structures/qmof-398c96b.cif +160 -0
  19. qmof_database/relaxed_structures/qmof-3a00320.cif +187 -0
  20. qmof_database/relaxed_structures/qmof-3cd1264.cif +108 -0
  21. qmof_database/relaxed_structures/qmof-440adea.cif +377 -0
  22. qmof_database/relaxed_structures/qmof-4514cfa.cif +127 -0
  23. qmof_database/relaxed_structures/qmof-45d40cb.cif +143 -0
  24. qmof_database/relaxed_structures/qmof-46137d9.cif +181 -0
  25. qmof_database/relaxed_structures/qmof-497c336.cif +151 -0
  26. qmof_database/relaxed_structures/qmof-4cdc080.cif +111 -0
  27. qmof_database/relaxed_structures/qmof-50cbb92.cif +142 -0
  28. qmof_database/relaxed_structures/qmof-510e27f.cif +137 -0
  29. qmof_database/relaxed_structures/qmof-534ec49.cif +153 -0
  30. qmof_database/relaxed_structures/qmof-5564e79.cif +257 -0
  31. qmof_database/relaxed_structures/qmof-55931fb.cif +112 -0
  32. qmof_database/relaxed_structures/qmof-55cc832.cif +111 -0
  33. qmof_database/relaxed_structures/qmof-615a56b.cif +229 -0
  34. qmof_database/relaxed_structures/qmof-64004a0.cif +143 -0
  35. qmof_database/relaxed_structures/qmof-6d42025.cif +87 -0
  36. qmof_database/relaxed_structures/qmof-6dd6876.cif +325 -0
  37. qmof_database/relaxed_structures/qmof-6f05745.cif +113 -0
  38. qmof_database/relaxed_structures/qmof-7885ed1.cif +125 -0
  39. qmof_database/relaxed_structures/qmof-7bff871.cif +196 -0
  40. qmof_database/relaxed_structures/qmof-7efb78c.cif +164 -0
  41. qmof_database/relaxed_structures/qmof-8266b5a.cif +121 -0
  42. qmof_database/relaxed_structures/qmof-82f9a80.cif +228 -0
  43. qmof_database/relaxed_structures/qmof-8539847.cif +99 -0
  44. qmof_database/relaxed_structures/qmof-856a76d.cif +201 -0
  45. qmof_database/relaxed_structures/qmof-863f3a9.cif +78 -0
  46. qmof_database/relaxed_structures/qmof-8d35173.cif +109 -0
  47. qmof_database/relaxed_structures/qmof-9022510.cif +151 -0
  48. qmof_database/relaxed_structures/qmof-913d114.cif +111 -0
  49. qmof_database/relaxed_structures/qmof-94a3110.cif +111 -0
  50. qmof_database/relaxed_structures/qmof-98d2d65.cif +90 -0
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146
+ C C112 1 0.36817606 0.76685829 0.75976797 1 -0.09648 0 -0.098446 -0.097614 0 4.029903 0
147
+ C C113 1 0.63182617 0.73314738 0.25976541 1 -0.097143 0 -0.098407 -0.097462 0 4.030062 0
148
+ C C114 1 0.63182356 0.23314589 0.24023149 1 -0.096464 0 -0.098475 -0.09773 0 4.030069 0
149
+ C C115 1 0.36816208 0.26685475 0.74023369 1 -0.096924 0 -0.098351 -0.097455 0 4.030253 0
150
+ C C116 1 0.23081857 0.69793929 0.73716968 1 -0.073776 0 -0.097054 -0.07585 0 4.027727 0
151
+ C C117 1 0.76918166 0.80206694 0.23716766 1 -0.073399 0 -0.096994 -0.075841 0 4.027723 0
152
+ C C118 1 0.76917889 0.30206493 0.26283015 1 -0.073743 0 -0.097052 -0.075887 0 4.0277 0
153
+ C C119 1 0.23081462 0.19793284 0.76283180 1 -0.073362 0 -0.096993 -0.07578 0 4.027677 0
154
+ C C120 1 0.13144761 0.58111461 0.75938191 1 -0.046282 0 -0.092534 -0.167997 0 3.969267 0
155
+ C C121 1 0.86855168 0.91889222 0.25938204 1 -0.046737 0 -0.092472 -0.167993 0 3.969216 0
156
+ C C122 1 0.86854848 0.41888852 0.24061792 1 -0.046822 0 -0.092464 -0.167935 0 3.969195 0
157
+ C C123 1 0.13143852 0.08110097 0.74061888 1 -0.046793 0 -0.092588 -0.168222 0 3.969089 0
158
+ C C124 1 0.99272584 0.21606331 0.88479484 1 -0.051317 0 -0.015944 0.018799 0 4.015563 0
159
+ C C125 1 0.00727249 0.28394095 0.38479320 1 -0.05066 0 -0.015923 0.018894 0 4.015524 0
160
+ C C126 1 0.00727672 0.78393972 0.11520754 1 -0.051501 0 -0.015943 0.018853 0 4.015582 0
161
+ C C127 1 0.99272331 0.71606107 0.61520590 1 -0.051445 0 -0.015928 0.01879 0 4.015677 0
162
+ C C128 1 0.98932927 0.17465084 0.93415970 1 -0.064596 0 -0.09421 -0.136153 0 3.972337 0
163
+ C C129 1 0.01066552 0.32535254 0.43415964 1 -0.065078 0 -0.094266 -0.136295 0 3.972136 0
164
+ C C130 1 0.01067074 0.82534666 0.06584086 1 -0.064557 0 -0.094232 -0.136168 0 3.97224 0
165
+ C C131 1 0.98932214 0.67464737 0.56583910 1 -0.064844 0 -0.094226 -0.136184 0 3.972202 0
166
+ C C132 1 0.88843684 0.04518344 0.95001823 1 -0.157055 0 -0.099833 -0.092605 0 4.030111 0
167
+ C C133 1 0.11156490 0.45482582 0.45001816 1 -0.156942 0 -0.099815 -0.092577 0 4.029996 0
168
+ C C134 1 0.11156532 0.95481402 0.04998306 1 -0.156995 0 -0.099833 -0.092695 0 4.030246 0
169
+ C C135 1 0.88842796 0.54517735 0.54998094 1 -0.156729 0 -0.099814 -0.092551 0 4.029989 0
170
+ C C136 1 0.79136063 0.95409140 0.91729805 1 -0.014645 0 -0.092835 -0.074972 0 3.973989 0
171
+ C C137 1 0.20863907 0.54590954 0.41730009 1 -0.014599 0 -0.092854 -0.074976 0 3.974059 0
172
+ C C138 1 0.20864045 0.04590608 0.08270105 1 -0.013854 0 -0.092826 -0.074876 0 3.974114 0
173
+ C C139 1 0.79135506 0.45409027 0.58270047 1 -0.013669 0 -0.092903 -0.075065 0 3.974016 0
174
+ C C140 1 0.79467202 0.99482782 0.86820716 1 -0.053193 0 -0.094627 -0.08263 0 4.025404 0
175
+ C C141 1 0.20533200 0.50517288 0.36820726 1 -0.05253 0 -0.094585 -0.082653 0 4.025442 0
176
+ C C142 1 0.20533181 0.00517185 0.13179231 1 -0.053951 0 -0.094605 -0.082632 0 4.025576 0
177
+ C C143 1 0.79466977 0.49483127 0.63179257 1 -0.052929 0 -0.094576 -0.082591 0 4.025499 0
178
+ C C144 1 0.89332191 0.12478154 0.85215631 1 -0.008094 0 -0.092722 -0.127722 0 3.989112 0
179
+ C C145 1 0.10667348 0.37521967 0.35215711 1 -0.008692 0 -0.092718 -0.127702 0 3.989257 0
180
+ C C146 1 0.10668359 0.87522033 0.14784316 1 -0.008035 0 -0.092742 -0.127742 0 3.989477 0
181
+ C C147 1 0.89332094 0.62478125 0.64784200 1 -0.007954 0 -0.092773 -0.127693 0 3.989353 0
182
+ C C148 1 0.00420158 0.74446674 0.86467952 1 0.4882 0 0.053295 0.096758 0 3.926529 0
183
+ C C149 1 0.99579566 0.75553287 0.36467954 1 0.48821 0 0.053338 0.096856 0 3.926573 0
184
+ C C150 1 0.99579637 0.25553525 0.13532068 1 0.488221 0 0.053303 0.09677 0 3.926504 0
185
+ C C151 1 0.00420660 0.24446906 0.63532065 1 0.488006 0 0.053175 0.096535 0 3.926642 0
186
+ C C152 1 0.12500694 0.86793208 0.86292004 1 -0.000407 0 -0.074875 -0.156011 0 3.927911 0
187
+ C C153 1 0.87499244 0.63206744 0.36292045 1 -0.000392 0 -0.074941 -0.156138 0 3.927877 0
188
+ C C154 1 0.87499012 0.13206657 0.13708052 1 -0.000294 0 -0.07489 -0.156098 0 3.927754 0
189
+ C C155 1 0.12501462 0.36793218 0.63707865 1 -0.000407 0 -0.074902 -0.155975 0 3.928161 0
190
+ C C156 1 0.22703725 0.89540905 0.90161379 1 -0.006157 0 0.013196 0.100835 0 3.971929 0
191
+ C C157 1 0.77296373 0.60459258 0.40161559 1 -0.006162 0 0.013262 0.100946 0 3.971816 0
192
+ C C158 1 0.77296079 0.10458514 0.09838531 1 -0.006176 0 0.013189 0.100886 0 3.971878 0
193
+ C C159 1 0.22703853 0.39540934 0.59838534 1 -0.006206 0 0.013288 0.10093 0 3.971908 0
194
+ C C160 1 0.20231664 0.79412810 0.94037586 1 -0.054371 0 -0.077137 -0.161056 0 3.946342 0
195
+ C C161 1 0.79768946 0.70587671 0.44037648 1 -0.054475 0 -0.0771 -0.160986 0 3.946457 0
196
+ C C162 1 0.79768385 0.20586716 0.05962361 1 -0.054313 0 -0.077139 -0.161066 0 3.946531 0
197
+ C C163 1 0.20231878 0.29412735 0.55962298 1 -0.054301 0 -0.077115 -0.161041 0 3.946305 0
198
+ C C164 1 0.08031574 0.67229240 0.93911479 1 0.532966 0 0.051686 0.098285 0 3.925293 0
199
+ C C165 1 0.91968683 0.82771130 0.43911539 1 0.532776 0 0.051612 0.0981 0 3.92564 0
200
+ C C166 1 0.91968338 0.32770177 0.06088322 1 0.533087 0 0.05175 0.098363 0 3.925364 0
201
+ C C167 1 0.08031436 0.17229063 0.56088445 1 0.532852 0 0.051662 0.098246 0 3.92543 0
202
+ C C168 1 0.53219364 0.21837071 0.94541353 1 0.397941 0 0.046651 0.085729 0 3.930024 0
203
+ C C169 1 0.46781248 0.28163057 0.44541439 1 0.397732 0 0.046632 0.085609 0 3.930066 0
204
+ C C170 1 0.46780921 0.78162118 0.05458703 1 0.397902 0 0.04665 0.085661 0 3.930213 0
205
+ C C171 1 0.53219762 0.71837235 0.55458471 1 0.397791 0 0.046686 0.085727 0 3.929919 0
206
+ C C172 1 0.41039259 0.09590934 0.94595874 1 0.003742 0 -0.077367 -0.160192 0 3.920165 0
207
+ C C173 1 0.58960951 0.40409313 0.44595922 1 0.003734 0 -0.077296 -0.159875 0 3.920143 0
208
+ C C174 1 0.58960751 0.90408036 0.05404073 1 0.003768 0 -0.077317 -0.159987 0 3.919998 0
209
+ C C175 1 0.41039275 0.59590880 0.55404061 1 0.003793 0 -0.077331 -0.16002 0 3.919889 0
210
+ C C176 1 0.35627320 0.02539534 0.90207414 1 0.050054 0 0.017648 0.112768 0 3.961239 0
211
+ C C177 1 0.64372787 0.47460711 0.40207663 1 0.049981 0 0.01765 0.112731 0 3.961315 0
212
+ C C178 1 0.64372965 0.97459655 0.09792569 1 0.050018 0 0.017632 0.112669 0 3.961344 0
213
+ C C179 1 0.35627821 0.52539699 0.59792393 1 0.04999 0 0.017606 0.11276 0 3.961186 0
214
+ C C180 1 0.42987609 0.08390225 0.85908994 1 -0.054764 0 -0.077463 -0.164095 0 3.93044 0
215
+ C C181 1 0.57012150 0.41609911 0.35909191 1 -0.054686 0 -0.077376 -0.163967 0 3.93058 0
216
+ C C182 1 0.57012196 0.91609194 0.14090879 1 -0.055219 0 -0.07734 -0.163912 0 3.930417 0
217
+ C C183 1 0.42988498 0.58389829 0.64090792 1 -0.054931 0 -0.077332 -0.163962 0 3.930426 0
218
+ C C184 1 0.55293157 0.20504167 0.86166437 1 0.44604 0 0.05056 0.090899 0 3.949942 0
219
+ C C185 1 0.44706848 0.29496084 0.36166637 1 0.445995 0 0.050515 0.090872 0 3.950063 0
220
+ C C186 1 0.44706520 0.79495588 0.13833509 1 0.446568 0 0.050439 0.090743 0 3.950129 0
221
+ C C187 1 0.55293594 0.70504105 0.63833455 1 0.446251 0 0.050517 0.090944 0 3.949981 0
222
+ N N188 1 0.98178834 0.64719950 0.90201051 1 -1.189942 0 -0.344643 -0.17784 0 3.601268 0
223
+ N N189 1 0.01821186 0.85280327 0.40201016 1 -1.189704 0 -0.344617 -0.177775 0 3.601355 0
224
+ N N190 1 0.01820795 0.35280028 0.09798932 1 -1.19003 0 -0.344677 -0.177933 0 3.601348 0
225
+ N N191 1 0.98179128 0.14720198 0.59798821 1 -1.18979 0 -0.344614 -0.177775 0 3.601313 0
226
+ N N192 1 0.60445561 0.27190452 0.90402430 1 -1.168765 0 -0.345186 -0.186311 0 3.615656 0
227
+ N N193 1 0.39554704 0.22809572 0.40402575 1 -1.168727 0 -0.345165 -0.186285 0 3.615626 0
228
+ N N194 1 0.39554429 0.72808852 0.09597443 1 -1.16884 0 -0.345141 -0.18628 0 3.615885 0
229
+ N N195 1 0.60445768 0.77190728 0.59597554 1 -1.168759 0 -0.345216 -0.186418 0 3.615806 0
230
+ N N196 1 0.06540291 0.40787878 0.82456594 1 -1.202154 0 -0.325292 -0.37959 0 3.352704 0
231
+ N N197 1 0.93459242 0.09212617 0.32456405 1 -1.201857 0 -0.32527 -0.379564 0 3.352321 0
232
+ N N198 1 0.93459916 0.59212649 0.17543461 1 -1.202098 0 -0.325268 -0.379566 0 3.352533 0
233
+ N N199 1 0.06539817 0.90787259 0.67543432 1 -1.202017 0 -0.325289 -0.379622 0 3.352533 0
234
+ O O200 1 0.60422550 0.62088466 0.87484594 1 -1.172971 0 -0.338272 -0.56391 0 2.214637 0
235
+ O O201 1 0.39577523 0.87911181 0.37484600 1 -1.173227 0 -0.338216 -0.563829 0 2.214648 0
236
+ O O202 1 0.39577833 0.37911501 0.12515389 1 -1.172873 0 -0.338292 -0.563903 0 2.214592 0
237
+ O O203 1 0.60422291 0.12088683 0.62515602 1 -1.173253 0 -0.338278 -0.563883 0 2.214561 0
238
+ O O204 1 0.47528814 0.61728461 0.94512956 1 -1.190098 0 -0.325887 -0.580399 0 2.210485 0
239
+ O O205 1 0.52471348 0.88271147 0.44513071 1 -1.190093 0 -0.32588 -0.580356 0 2.210266 0
240
+ O O206 1 0.52471569 0.38271506 0.05487027 1 -1.190065 0 -0.325912 -0.580416 0 2.210529 0
241
+ O O207 1 0.47528633 0.11728937 0.55487130 1 -1.189995 0 -0.325842 -0.580362 0 2.210386 0
242
+ O O208 1 0.71929921 0.57062976 0.99268047 1 -1.256618 0 -0.618502 -0.781769 0 2.014247 0
243
+ O O209 1 0.28071014 0.92937526 0.49267922 1 -1.256349 0 -0.618491 -0.781735 0 2.014269 0
244
+ O O210 1 0.28070521 0.42937213 0.00732009 1 -1.256438 0 -0.618499 -0.781745 0 2.014226 0
245
+ O O211 1 0.71929134 0.07062778 0.50732097 1 -1.256469 0 -0.618455 -0.781706 0 2.014282 0
qmof_database/relaxed_structures/qmof-0f0d142.cif ADDED
@@ -0,0 +1,136 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_K2MnH32C28(S2O13)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.99696091
5
+ _cell_length_b 9.91244337
6
+ _cell_length_c 12.50878777
7
+ _cell_angle_alpha 98.51291915
8
+ _cell_angle_beta 95.39494537
9
+ _cell_angle_gamma 105.61996775
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural K2MnH32C28(S2O13)2
12
+ _chemical_formula_sum 'K2 Mn1 H32 C28 S4 O26'
13
+ _cell_volume 935.04731526
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
+ K K0 1 0.36897117 0.07728050 0.09639652 1 0.932627 -0.0 0.452741 0.0 0.892162 1.1e-05 0.629537 0.0 0.904844 8e-06 0.607759 0.0 0.759921 0.881941 3.5e-05 0.645982 0.0
45
+ K K1 1 0.63103596 0.92270912 0.90359715 1 0.932598 4e-06 0.452803 0.0 0.89216 1.2e-05 0.629582 0.0 0.904863 6e-06 0.607764 0.0 0.759943 0.881934 3.5e-05 0.646028 0.0
46
+ Mn Mn2 1 0.00000718 0.50000256 0.00000035 1 1.358083 4.812745 1.535809 4.715 1.200257 4.747531 2.014852 4.59 1.254284 4.780647 1.944678 4.638 0.619941 1.156847 4.715324 2.066883 4.545
47
+ H H3 1 0.23840317 0.36497041 0.90851287 1 0.441391 3.9e-05 0.85125 0.001 0.410048 0.000647 0.914743 0.002 0.420435 0.000428 0.899604 0.001 0.30905 0.40257 0.000856 0.925639 0.002
48
+ H H4 1 0.76161851 0.63503508 0.09148922 1 0.441262 3.9e-05 0.851457 0.001 0.409982 0.000647 0.914824 0.002 0.420368 0.000428 0.899687 0.001 0.309023 0.40251 0.000856 0.925705 0.002
49
+ H H5 1 0.10814490 0.38661666 0.81233318 1 0.431513 -0.000236 0.871165 0.001 0.397765 0.000262 0.939229 0.001 0.409284 9.9e-05 0.922574 0.001 0.300525 0.389495 0.000409 0.951205 0.002
50
+ H H6 1 0.89186530 0.61338141 0.18766892 1 0.431523 -0.000236 0.87114 0.001 0.397783 0.000262 0.939195 0.001 0.409303 9.9e-05 0.922537 0.001 0.300526 0.389517 0.000409 0.951165 0.002
51
+ H H7 1 0.99924508 0.81251998 0.13630253 1 0.431234 -0.000589 0.86631 0.0 0.402423 -0.000524 0.925658 0.0 0.412929 -0.000575 0.910349 0.0 0.298456 0.394724 -0.00046 0.936879 0.0
52
+ H H8 1 0.00075825 0.18748339 0.86370939 1 0.431341 -0.000589 0.866149 0.0 0.402584 -0.000524 0.925432 0.0 0.413089 -0.000575 0.910124 0.0 0.298536 0.394883 -0.00046 0.936658 0.0
53
+ H H9 1 0.96857723 0.96416419 0.13536069 1 0.413755 3.5e-05 0.888924 0.0 0.384122 6.9e-05 0.952803 0.0 0.39395 4.4e-05 0.938286 0.0 0.298258 0.376922 0.000125 0.963484 0.0
54
+ H H10 1 0.03141409 0.03583723 0.86463748 1 0.413794 3.5e-05 0.888906 0.0 0.384146 6.9e-05 0.952787 0.0 0.393973 4.4e-05 0.938272 0.0 0.298291 0.376946 0.000125 0.963469 0.0
55
+ H H11 1 0.54426711 0.43266847 0.11575825 1 0.438087 -5.1e-05 0.845926 0.0 0.406073 -7.4e-05 0.916279 0.0 0.416056 -7.3e-05 0.901553 0.0 0.306193 0.398844 -7.5e-05 0.926941 0.0
56
+ H H12 1 0.45572504 0.56733179 0.88425022 1 0.43819 -5.1e-05 0.84578 0.0 0.406157 -7.4e-05 0.916197 0.0 0.416142 -7.3e-05 0.901469 0.0 0.306231 0.398921 -7.5e-05 0.926872 0.0
57
+ H H13 1 0.68964220 0.35156458 0.12737233 1 0.428163 -0.000608 0.870573 0.0 0.395584 -0.000593 0.937902 0.0 0.405901 -0.000623 0.922747 0.0 0.303075 0.388206 -0.000556 0.948764 0.0
58
+ H H14 1 0.31034379 0.64843252 0.87263379 1 0.428169 -0.000609 0.870523 0.0 0.395627 -0.000593 0.937853 0.0 0.405949 -0.000623 0.922689 0.0 0.303108 0.388249 -0.000556 0.948716 0.0
59
+ H H15 1 0.63489354 0.24216717 0.47861442 1 0.099416 -1e-06 0.968715 0.0 0.107835 3e-06 1.034361 0.0 0.111151 2e-06 1.032245 0.0 0.106641 0.105497 4e-06 1.035804 0.0
60
+ H H16 1 0.36512609 0.75783612 0.52139687 1 0.099282 1e-06 0.968874 0.0 0.107775 3e-06 1.034432 0.0 0.111093 2e-06 1.032316 0.0 0.106593 0.105433 4e-06 1.035875 0.0
61
+ H H17 1 0.75578276 0.33194618 0.67725998 1 0.115493 -0.000164 0.963327 0.0 0.121136 -0.000199 1.030285 0.0 0.124826 -0.000207 1.028259 0.0 0.107691 0.118362 -0.000186 1.032044 0.0
62
+ H H18 1 0.24423242 0.66803793 0.32274789 1 0.115525 -0.000165 0.963376 0.0 0.121176 -0.000199 1.030315 0.0 0.124868 -0.000207 1.028287 0.0 0.107695 0.118389 -0.000186 1.03209 0.0
63
+ H H19 1 0.24963425 0.12583888 0.76080421 1 0.100818 6e-06 0.959197 0.0 0.110207 6.6e-05 1.02203 0.0 0.114136 3.9e-05 1.019113 0.0 0.110181 0.107271 0.0001 1.024393 0.0
64
+ H H20 1 0.75036171 0.87417534 0.23919341 1 0.100766 6e-06 0.959279 0.0 0.110122 6.6e-05 1.022165 0.0 0.114053 3.9e-05 1.019244 0.0 0.110158 0.107185 0.0001 1.024531 0.0
65
+ H H21 1 0.13599410 0.03346409 0.56526199 1 0.107101 3.2e-05 0.965148 0.0 0.114561 5.3e-05 1.032476 0.0 0.118103 3.8e-05 1.030099 0.0 0.107035 0.112005 6.2e-05 1.034252 0.0
66
+ H H22 1 0.86400852 0.96656506 0.43473546 1 0.107001 3.3e-05 0.965351 0.0 0.114474 5.3e-05 1.032666 0.0 0.118007 3.8e-05 1.030294 0.0 0.106999 0.111923 6.2e-05 1.034437 0.0
67
+ H H23 1 0.38022856 0.49333216 0.45414646 1 0.102313 1.8e-05 0.975768 0.0 0.109308 1.6e-05 1.043833 0.0 0.11257 1.3e-05 1.041604 0.0 0.107278 0.106995 1.9e-05 1.045413 0.0
68
+ H H24 1 0.61976980 0.50664365 0.54584340 1 0.102383 1.8e-05 0.97558 0.0 0.109285 1.6e-05 1.043769 0.0 0.112548 1.3e-05 1.041539 0.0 0.107265 0.106972 1.9e-05 1.045349 0.0
69
+ H H25 1 0.29151807 0.40659862 0.25487246 1 0.113077 -0.000147 0.942528 0.0 0.121848 -0.000164 1.003298 0.0 0.125274 -0.000165 1.001506 0.0 0.114387 0.119365 -0.000159 1.00468 0.0
70
+ H H26 1 0.70848019 0.59338040 0.74511779 1 0.113164 -0.000148 0.94243 0.0 0.121943 -0.000164 1.003178 0.0 0.125369 -0.000165 1.001384 0.0 0.114412 0.119459 -0.000159 1.004554 0.0
71
+ H H27 1 0.78842687 0.15700320 0.31423345 1 0.11211 -2.1e-05 0.948682 0.0 0.120758 -5e-06 1.011314 0.0 0.124228 -8e-06 1.00944 0.0 0.113732 0.118254 1e-06 1.012749 0.0
72
+ H H28 1 0.21155936 0.84300152 0.68575842 1 0.112092 -2.1e-05 0.948683 0.0 0.120792 -5e-06 1.011266 0.0 0.124257 -8e-06 1.009397 0.0 0.11373 0.118284 1e-06 1.012711 0.0
73
+ H H29 1 0.88605497 0.23671144 0.51575907 1 0.101918 1.5e-05 0.971538 0.0 0.108772 9e-06 1.039617 0.0 0.111993 9e-06 1.037506 0.0 0.107514 0.106521 8e-06 1.041073 0.0
74
+ H H30 1 0.11394244 0.76328254 0.48423136 1 0.101879 1.5e-05 0.971479 0.0 0.108705 9e-06 1.039624 0.0 0.111921 9e-06 1.037523 0.0 0.107499 0.106465 8e-06 1.041052 0.0
75
+ H H31 1 0.11829474 0.96128325 0.28601209 1 0.41004 3e-06 0.880215 0.0 0.38141 4e-06 0.952013 0.0 0.393702 3e-06 0.937716 0.0 0.302094 0.372773 4e-06 0.961012 0.0
76
+ H H32 1 0.88170131 0.03874162 0.71398924 1 0.410128 4e-06 0.880258 0.0 0.381538 4e-06 0.951973 0.0 0.393828 4e-06 0.93757 0.0 0.302168 0.372903 4e-06 0.960959 0.0
77
+ H H33 1 0.36621779 0.56243008 0.72758475 1 0.408809 -3e-06 0.886777 0.0 0.37834 -6e-06 0.960864 0.0 0.391173 -6e-06 0.944572 0.0 0.302285 0.369325 -6e-06 0.970061 0.0
78
+ H H34 1 0.63376049 0.43755963 0.27241680 1 0.408872 -3e-06 0.886719 0.0 0.378306 -6e-06 0.96098 0.0 0.391139 -6e-06 0.94463 0.0 0.30227 0.369293 -6e-06 0.970171 0.0
79
+ C C35 1 0.32078280 0.07619096 0.39112363 1 0.652126 -4e-06 3.832162 0.0 0.605868 6e-06 4.127782 0.0 0.638014 1e-06 4.120689 0.0 0.22978 0.583757 1.1e-05 4.132526 0.0
80
+ C C36 1 0.67922183 0.92382640 0.60887729 1 0.652051 -4e-06 3.832033 0.0 0.605867 6e-06 4.127616 0.0 0.637985 2e-06 4.120575 0.0 0.22984 0.583755 1.1e-05 4.132358 0.0
81
+ C C37 1 0.38170400 0.13035615 0.51012030 1 -0.071586 -0.000239 3.761343 0.0 -0.050003 4e-06 3.992081 0.0 -0.057313 -3.5e-05 4.016337 0.0 -0.015577 -0.045142 3.8e-05 3.975839 0.0
82
+ C C38 1 0.61830641 0.86966330 0.48988122 1 -0.071475 -0.000233 3.761433 0.0 -0.050039 6e-06 3.992323 0.0 -0.057339 -3.7e-05 4.016588 0.0 -0.015585 -0.045173 3.8e-05 3.976074 0.0
83
+ C C39 1 0.55444979 0.21578946 0.54221228 1 -0.059114 0.000158 3.707041 0.0 -0.082644 5.1e-05 3.955885 0.0 -0.08357 5.6e-05 3.976072 0.0 -0.077439 -0.081771 5.4e-05 3.942129 0.0
84
+ C C40 1 0.44556513 0.78421816 0.45779526 1 -0.058855 0.000146 3.706777 0.0 -0.082402 5.1e-05 3.955665 0.0 -0.083314 5.7e-05 3.975813 0.0 -0.077261 -0.081527 5.4e-05 3.941909 0.0
85
+ C C41 1 0.62025557 0.26741261 0.65223619 1 -0.067365 -0.000536 3.730776 0.0 -0.092278 -0.000192 3.98279 0.0 -0.092946 -0.000243 4.001821 0.0 -0.081494 -0.091954 -0.00015 3.970461 0.0
86
+ C C42 1 0.37975558 0.73258115 0.34777023 1 -0.067553 -0.000519 3.730721 0.0 -0.092511 -0.000193 3.9828 0.0 -0.093164 -0.000242 4.001811 0.0 -0.081654 -0.092176 -0.00015 3.970477 0.0
87
+ C C43 1 0.50867148 0.23522629 0.72997860 1 -0.107012 0.002135 3.728565 0.002 -0.083598 0.002311 3.976027 0.002 -0.088254 0.001894 3.995962 0.002 -0.011543 -0.080618 0.002753 3.962947 0.002
88
+ C C44 1 0.49133236 0.76477503 0.27002350 1 -0.106935 0.002126 3.728444 0.002 -0.083484 0.00231 3.97588 0.002 -0.088154 0.001894 3.995843 0.002 -0.011485 -0.080501 0.002753 3.962788 0.002
89
+ C C45 1 0.33483582 0.15071494 0.69914369 1 -0.059237 7e-05 3.722982 0.0 -0.084359 0.000513 3.975969 0.0 -0.084807 0.000368 3.99439 0.0 -0.080433 -0.084073 0.000678 3.963782 0.001
90
+ C C46 1 0.66516514 0.84929923 0.30085662 1 -0.059279 7.5e-05 3.723139 0.0 -0.084389 0.000513 3.976103 0.0 -0.084832 0.000366 3.994522 0.0 -0.080425 -0.084103 0.000678 3.963917 0.001
91
+ C C47 1 0.27147451 0.09807014 0.58928934 1 -0.056012 0.000258 3.692838 0.0 -0.081377 0.000205 3.944454 0.0 -0.082226 0.000172 3.96474 0.0 -0.077808 -0.080827 0.000248 3.930833 0.0
92
+ C C48 1 0.72853166 0.90195150 0.41070980 1 -0.05595 0.000254 3.693118 0.0 -0.081293 0.000204 3.944755 0.0 -0.082132 0.000173 3.965031 0.0 -0.077782 -0.080746 0.000248 3.931134 0.0
93
+ C C49 1 0.18280791 0.42706642 0.61642194 1 0.656845 2.5e-05 3.822034 0.0 0.603426 0.000127 4.122126 0.0 0.636634 7e-05 4.114642 0.0 0.236686 0.580795 0.000202 4.126748 0.0
94
+ C C50 1 0.81718359 0.57292860 0.38357545 1 0.657183 2.2e-05 3.821809 0.0 0.603721 0.000127 4.121947 0.0 0.63693 6.9e-05 4.11446 0.0 0.236852 0.581091 0.000202 4.126579 0.0
95
+ C C51 1 0.13498368 0.37353238 0.49680134 1 -0.076062 0.000447 3.769209 0.0 -0.055007 0.000609 4.003201 0.0 -0.063035 0.000496 4.027783 0.0 -0.015746 -0.049634 0.00079 3.986575 0.001
96
+ C C52 1 0.86501602 0.62646793 0.50319639 1 -0.076213 0.000464 3.769388 0.0 -0.055113 0.000608 4.003373 0.0 -0.06314 0.0005 4.027955 0.0 -0.015712 -0.049747 0.000791 3.986754 0.001
97
+ C C53 1 0.25123233 0.41987851 0.42389328 1 -0.050765 -0.000305 3.699114 0.0 -0.076735 -0.000158 3.950801 0.0 -0.077225 -0.000233 3.970979 0.0 -0.074498 -0.076374 -0.000119 3.937307 0.0
98
+ C C54 1 0.74876679 0.58009940 0.57610008 1 -0.050715 -0.000325 3.698759 0.0 -0.076651 -0.000156 3.950513 0.0 -0.077141 -0.000236 3.970692 0.0 -0.074511 -0.076305 -0.000119 3.937054 0.0
99
+ C C55 1 0.20195027 0.37205795 0.31224321 1 -0.049446 0.000384 3.715336 0.0 -0.074259 0.000486 3.968044 0.001 -0.074439 0.000371 3.986636 0.0 -0.073251 -0.074195 0.000671 3.955834 0.001
100
+ C C56 1 0.79804770 0.62793067 0.68774900 1 -0.049614 0.000397 3.715152 0.0 -0.074386 0.000487 3.96785 0.001 -0.074563 0.000374 3.98644 0.0 -0.073311 -0.074321 0.000672 3.955635 0.001
101
+ C C57 1 0.03466160 0.27959372 0.27371770 1 -0.110807 0.000252 3.729863 0.001 -0.088183 0.000422 3.978504 0.001 -0.093236 0.000141 3.998971 0.0 -0.011009 -0.084846 0.0007 3.964952 0.001
102
+ C C58 1 0.96533559 0.72040659 0.72628228 1 -0.110823 0.000237 3.72981 0.001 -0.088235 0.00042 3.978516 0.001 -0.093293 0.000137 3.998984 0.0 -0.010989 -0.084895 0.000699 3.964958 0.001
103
+ C C59 1 0.91761954 0.23076610 0.34536534 1 -0.065173 0.000433 3.720393 0.0 -0.090154 0.000575 3.973324 0.0 -0.090753 0.000475 3.992331 0.0 -0.080423 -0.089763 0.00071 3.960578 0.001
104
+ C C60 1 0.08236763 0.76923430 0.65463085 1 -0.065162 0.000452 3.72044 0.0 -0.090174 0.000575 3.973371 0.0 -0.090776 0.000479 3.992401 0.0 -0.080443 -0.089785 0.00071 3.960623 0.001
105
+ C C61 1 0.97013383 0.27674446 0.45716454 1 -0.053324 -0.000329 3.699714 0.0 -0.078541 -0.000177 3.952471 0.0 -0.079145 -0.000262 3.972688 0.0 -0.075064 -0.07796 -0.00011 3.93865 0.0
106
+ C C62 1 0.02986645 0.72325054 0.54282939 1 -0.053238 -0.000359 3.699792 0.0 -0.078448 -0.000174 3.952544 0.0 -0.079054 -0.000266 3.972762 0.0 -0.075078 -0.077865 -0.00011 3.938729 0.0
107
+ S S63 1 0.57990748 0.30251693 0.87165586 1 1.34362 0.003441 5.589371 0.003 1.24452 0.006092 6.104685 0.005 1.292828 0.004625 6.080496 0.004 0.533288 1.210876 0.00749 6.120075 0.006
108
+ S S64 1 0.42010165 0.69747473 0.12834857 1 1.343658 0.003441 5.589025 0.003 1.24455 0.006093 6.104336 0.005 1.292852 0.004622 6.080148 0.004 0.533453 1.210907 0.007489 6.119722 0.006
109
+ S S65 1 0.97322578 0.22607148 0.13020575 1 1.327381 0.003345 5.58938 0.003 1.230315 0.006091 6.101809 0.004 1.278534 0.004699 6.07857 0.004 0.535509 1.196547 0.007541 6.116774 0.005
110
+ S S66 1 0.02676188 0.77392680 0.86978862 1 1.327347 0.003348 5.589328 0.003 1.230302 0.006091 6.101766 0.004 1.278525 0.004699 6.078525 0.004 0.535325 1.196533 0.007543 6.116736 0.005
111
+ O O67 1 0.41612725 0.10550065 0.32057657 1 -0.596475 -3.1e-05 1.918245 0.0 -0.558878 -1e-06 2.138324 0.0 -0.578589 -5e-06 2.131452 0.0 -0.355407 -0.545174 8e-06 2.143058 0.0
112
+ O O68 1 0.58388190 0.89450494 0.67942318 1 -0.596445 -2.9e-05 1.918208 0.0 -0.558871 1e-06 2.138286 0.0 -0.578563 -8e-06 2.131404 0.0 -0.355418 -0.545167 8e-06 2.143018 0.0
113
+ O O69 1 0.15536925 0.99352206 0.36923622 1 -0.561392 4e-06 2.099101 0.0 -0.507515 2e-05 2.318222 0.0 -0.531013 1.3e-05 2.305598 0.0 -0.330151 -0.490981 2.3e-05 2.325856 0.0
114
+ O O70 1 0.84463616 0.00651130 0.63076670 1 -0.561441 2e-06 2.098993 0.0 -0.507605 1.9e-05 2.318095 0.0 -0.531096 1.4e-05 2.305398 0.0 -0.330246 -0.491072 2.3e-05 2.325729 0.0
115
+ O O71 1 0.56305209 0.17899937 0.92514900 1 -0.723378 7e-06 1.981236 0.0 -0.682326 0.000302 2.243668 0.001 -0.703423 3.9e-05 2.229654 0.001 -0.435158 -0.666913 0.000609 2.252641 0.001
116
+ O O72 1 0.43693998 0.82099028 0.07485097 1 -0.72332 5e-06 1.981148 0.0 -0.682247 0.000302 2.243526 0.001 -0.703369 3.8e-05 2.229571 0.001 -0.435217 -0.666835 0.000608 2.252497 0.001
117
+ O O73 1 0.46126536 0.38662632 0.90740297 1 -0.702009 0.000376 2.025204 0.001 -0.637758 0.000856 2.267873 0.002 -0.659917 0.000475 2.252298 0.001 -0.33105 -0.621914 0.001299 2.278292 0.002
118
+ O O74 1 0.53875774 0.61337271 0.09260401 1 -0.702 0.000375 2.025024 0.001 -0.637832 0.000857 2.267703 0.002 -0.659988 0.000476 2.25213 0.001 -0.33115 -0.621995 0.0013 2.278116 0.002
119
+ O O75 1 0.76148361 0.39545502 0.88043668 1 -0.697915 0.026235 2.011397 0.013 -0.63129 0.033727 2.292316 0.017 -0.65628 0.030426 2.273506 0.015 -0.324327 -0.612539 0.036902 2.304556 0.02
120
+ O O76 1 0.23853167 0.60452590 0.11956921 1 -0.698027 0.026242 2.011501 0.013 -0.631319 0.033726 2.292338 0.017 -0.656306 0.030428 2.273529 0.015 -0.324319 -0.612565 0.036901 2.304571 0.02
121
+ O O77 1 0.07890274 0.38927612 0.68182728 1 -0.570992 -8e-05 1.982337 0.0 -0.516791 3e-05 2.198403 0.0 -0.538643 -0.0001 2.189651 0.0 -0.284957 -0.501741 0.000194 2.204412 0.001
122
+ O O78 1 0.92107865 0.61072219 0.31816672 1 -0.571059 -7.7e-05 1.982279 0.0 -0.516869 3e-05 2.198407 0.0 -0.538723 -9.9e-05 2.18965 0.0 -0.284971 -0.501821 0.000194 2.204417 0.001
123
+ O O79 1 0.34080767 0.51818092 0.64440454 1 -0.547322 8e-06 2.108748 0.0 -0.49003 3.9e-05 2.328749 0.0 -0.513679 3.1e-05 2.314773 0.0 -0.318932 -0.473515 6.1e-05 2.336279 0.0
124
+ O O80 1 0.65918083 0.48181623 0.35559534 1 -0.547458 8e-06 2.10866 0.0 -0.490099 3.9e-05 2.328805 0.0 -0.513749 3.1e-05 2.314783 0.0 -0.318983 -0.473582 6.1e-05 2.336337 0.0
125
+ O O81 1 0.89683415 0.33828649 0.09613896 1 -0.73625 0.028755 2.088607 0.015 -0.661373 0.035308 2.36648 0.018 -0.688529 0.032186 2.347929 0.015 -0.324795 -0.641062 0.038057 2.378816 0.02
126
+ O O82 1 0.10315486 0.66170859 0.90385350 1 -0.736308 0.02876 2.088662 0.015 -0.661438 0.035316 2.366591 0.018 -0.688579 0.032191 2.347987 0.015 -0.324734 -0.641132 0.038063 2.378932 0.02
127
+ O O83 1 0.13268879 0.22579418 0.08289004 1 -0.672857 9e-05 1.960336 0.0 -0.627373 0.000652 2.212296 0.001 -0.648355 0.000419 2.199078 0.0 -0.392842 -0.612207 0.000861 2.221032 0.001
128
+ O O84 1 0.86729626 0.77419344 0.91710207 1 -0.672745 8.9e-05 1.96014 0.0 -0.627355 0.00065 2.212182 0.001 -0.648347 0.00042 2.198976 0.0 -0.392802 -0.612166 0.000861 2.220865 0.001
129
+ O O85 1 0.83900234 0.08715349 0.11187292 1 -0.687461 0.001759 1.945012 0.002 -0.639087 0.00253 2.190252 0.003 -0.659233 0.001889 2.174947 0.003 -0.353394 -0.624373 0.00315 2.200411 0.004
130
+ O O86 1 0.16098319 0.91284585 0.88812305 1 -0.687437 0.00176 1.944942 0.002 -0.639015 0.002531 2.19012 0.003 -0.659158 0.00189 2.174813 0.003 -0.353303 -0.624304 0.003151 2.200277 0.004
131
+ O O87 1 0.11585333 0.36724647 0.88943445 1 -0.856933 0.028746 1.946567 0.016 -0.788008 0.036211 2.151377 0.02 -0.813157 0.032845 2.116211 0.018 -0.550637 -0.769046 0.039209 2.176314 0.023
132
+ O O88 1 0.88416911 0.63276114 0.11056874 1 -0.856789 0.028744 1.94664 0.016 -0.78788 0.036211 2.151438 0.02 -0.813023 0.032844 2.116267 0.018 -0.550592 -0.768924 0.039208 2.176376 0.023
133
+ O O89 1 0.05446746 0.91668854 0.16140493 1 -0.843247 1.6e-05 1.880312 0.0 -0.794364 0.00015 2.047228 0.0 -0.812805 2.1e-05 2.01643 0.0 -0.615713 -0.781397 0.000353 2.069386 0.001
134
+ O O90 1 0.94552992 0.08331921 0.83859917 1 -0.84336 1.6e-05 1.880183 0.0 -0.794556 0.00015 2.047026 0.0 -0.812987 2.1e-05 2.016184 0.0 -0.615832 -0.781593 0.000353 2.069182 0.001
135
+ O O91 1 0.58213310 0.36467394 0.15576550 1 -0.82486 -0.000121 1.87626 0.0 -0.774708 -0.000137 2.051755 0.0 -0.793184 -0.000187 2.020875 0.0 -0.607962 -0.761476 -8e-05 2.073294 0.0
136
+ O O92 1 0.41784729 0.63531468 0.84423764 1 -0.824932 -0.000121 1.876177 0.0 -0.774884 -0.000137 2.051465 0.0 -0.793368 -0.000187 2.020597 0.0 -0.608021 -0.761651 -8e-05 2.073009 0.0
qmof_database/relaxed_structures/qmof-1942bae.cif ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH11C20(NO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.22891295
5
+ _cell_length_b 13.39724932
6
+ _cell_length_c 14.52274875
7
+ _cell_angle_alpha 90.00034677
8
+ _cell_angle_beta 90.00011114
9
+ _cell_angle_gamma 112.89918305
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH11C20(NO2)3
12
+ _chemical_formula_sum 'Cd4 H44 C80 N12 O24'
13
+ _cell_volume 2191.80534380
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 0.45154680 0.06867084 0.10767439 1 1.28335 0 0.780346 0.887777 0 2.171131 0
35
+ Cd Cd1 1 0.04845538 0.43133348 0.60767201 1 1.283297 0 0.780346 0.88781 0 2.171044 0
36
+ Cd Cd2 1 0.54845575 0.93133269 0.89233066 1 1.283398 0 0.780349 0.887767 0 2.171097 0
37
+ Cd Cd3 1 0.95154631 0.56866600 0.39232409 1 1.283384 0 0.780336 0.887788 0 2.17106 0
38
+ H H4 1 0.37124517 0.82585895 0.18026461 1 0.102903 0 0.115154 0.084312 0 1.015501 0
39
+ H H5 1 0.12875609 0.67414327 0.68026369 1 0.102886 0 0.115159 0.084324 0 1.015501 0
40
+ H H6 1 0.62874995 0.17414046 0.81973976 1 0.10287 0 0.115155 0.08436 0 1.015545 0
41
+ H H7 1 0.87124329 0.32585457 0.31973310 1 0.103027 0 0.115152 0.084314 0 1.015539 0
42
+ H H8 1 0.19710569 0.64695637 0.17479944 1 0.117711 0 0.112018 0.125812 0 1.000307 0
43
+ H H9 1 0.30289356 0.85304498 0.67480324 1 0.117506 0 0.112086 0.12583 0 1.000221 0
44
+ H H10 1 0.80288517 0.35304460 0.82519942 1 0.117615 0 0.112055 0.125832 0 1.000249 0
45
+ H H11 1 0.69710499 0.14695285 0.32519768 1 0.117603 0 0.112114 0.125893 0 1.000235 0
46
+ H H12 1 0.00595481 0.80796596 0.02642837 1 0.125488 0 0.114443 0.133497 0 1.00517 0
47
+ H H13 1 0.49405377 0.69203905 0.52643917 1 0.125453 0 0.114387 0.133497 0 1.005146 0
48
+ H H14 1 0.99405027 0.19204566 0.97356498 1 0.125482 0 0.114339 0.133396 0 1.00515 0
49
+ H H15 1 0.50595236 0.30796129 0.47356589 1 0.125499 0 0.114367 0.133427 0 1.005123 0
50
+ H H16 1 0.18727122 0.98101860 0.04113696 1 0.145505 0 0.121355 0.102148 0 0.987466 0
51
+ H H17 1 0.31273910 0.51898655 0.54113892 1 0.145225 0 0.121381 0.10218 0 0.98746 0
52
+ H H18 1 0.81273812 0.01899145 0.95886397 1 0.14535 0 0.121367 0.102165 0 0.987468 0
53
+ H H19 1 0.68726719 0.48101218 0.45885925 1 0.145283 0 0.121397 0.102209 0 0.987496 0
54
+ H H20 1 0.91029718 0.33095170 0.13606957 1 0.087649 0 0.114175 0.12768 0 0.988804 0
55
+ H H21 1 0.58970589 0.16905233 0.63606167 1 0.088075 0 0.114152 0.127571 0 0.988893 0
56
+ H H22 1 0.08970504 0.66905102 0.86393204 1 0.087696 0 0.1142 0.127723 0 0.988781 0
57
+ H H23 1 0.41029367 0.83094793 0.36392824 1 0.087668 0 0.114199 0.127731 0 0.988776 0
58
+ H H24 1 0.73242647 0.15550582 0.13265911 1 0.082611 0 0.116702 0.087346 0 1.002585 0
59
+ H H25 1 0.76758035 0.34449742 0.63265937 1 0.082604 0 0.11673 0.087384 0 1.002572 0
60
+ H H26 1 0.26757985 0.84449694 0.86734181 1 0.082607 0 0.116721 0.08735 0 1.00258 0
61
+ H H27 1 0.23242216 0.65550208 0.36733674 1 0.082613 0 0.116706 0.087361 0 1.002563 0
62
+ H H28 1 0.51791046 0.30434376 0.02947365 1 0.114752 0 0.119378 0.096604 0 1.008172 0
63
+ H H29 1 0.98209425 0.19565694 0.52948100 1 0.114762 0 0.119368 0.096598 0 1.00818 0
64
+ H H30 1 0.48208959 0.69565570 0.97052659 1 0.114724 0 0.119375 0.096616 0 1.008154 0
65
+ H H31 1 0.01791107 0.80434339 0.47052268 1 0.114804 0 0.119405 0.096644 0 1.008121 0
66
+ H H32 1 0.68406687 0.48593102 0.03072405 1 0.113074 0 0.109452 0.122142 0 1.035545 0
67
+ H H33 1 0.81593638 0.01407210 0.53071980 1 0.113021 0 0.109441 0.122173 0 1.035486 0
68
+ H H34 1 0.31593467 0.51407008 0.96927825 1 0.11308 0 0.10943 0.122166 0 1.035485 0
69
+ H H35 1 0.18406796 0.98592983 0.46927699 1 0.113125 0 0.109478 0.122196 0 1.035488 0
70
+ H H36 1 0.64714963 0.93498252 0.32390255 1 0.111939 0 0.111776 0.124689 0 1.0129 0
71
+ H H37 1 0.85284694 0.56501712 0.82390277 1 0.111953 0 0.111784 0.124738 0 1.012949 0
72
+ H H38 1 0.35285008 0.06501613 0.67610044 1 0.111874 0 0.111811 0.124814 0 1.012816 0
73
+ H H39 1 0.14714949 0.43498150 0.17609747 1 0.111981 0 0.111782 0.124701 0 1.012906 0
74
+ H H40 1 0.79654340 0.70793017 0.13145500 1 0.132411 0 0.105856 0.112396 0 1.035143 0
75
+ H H41 1 0.70345533 0.79207186 0.63145830 1 0.132485 0 0.105868 0.112375 0 1.035096 0
76
+ H H42 1 0.20346195 0.29207419 0.86854523 1 0.132403 0 0.105864 0.112403 0 1.035127 0
77
+ H H43 1 0.29655151 0.20793413 0.36854331 1 0.132461 0 0.105877 0.112397 0 1.035058 0
78
+ H H44 1 0.68954624 0.81282615 0.05770333 1 0.100124 0 0.105817 0.122435 0 1.028705 0
79
+ H H45 1 0.81045668 0.68717851 0.55770622 1 0.100153 0 0.105858 0.122494 0 1.028721 0
80
+ H H46 1 0.31045680 0.18717657 0.94229760 1 0.100196 0 0.105832 0.122479 0 1.028668 0
81
+ H H47 1 0.18954834 0.31282504 0.44229608 1 0.099843 0 0.105821 0.122448 0 1.028702 0
82
+ C C48 1 0.28857169 0.81784484 0.14670201 1 0.437298 0 0.045512 0.093986 0 3.972059 0
83
+ C C49 1 0.21142985 0.68215630 0.64670402 1 0.437512 0 0.04551 0.093914 0 3.972114 0
84
+ C C50 1 0.71142410 0.18215619 0.85329754 1 0.437215 0 0.045517 0.093922 0 3.972099 0
85
+ C C51 1 0.78857132 0.31783996 0.35329346 1 0.437309 0 0.045496 0.093971 0 3.971964 0
86
+ C C52 1 0.19284944 0.71898747 0.14303293 1 0.02671 0 -0.071959 -0.161233 0 3.892379 0
87
+ C C53 1 0.30715242 0.78101444 0.64303702 1 0.027015 0 -0.071991 -0.161155 0 3.89221 0
88
+ C C54 1 0.80714340 0.28101433 0.85696593 1 0.026704 0 -0.072042 -0.161305 0 3.892378 0
89
+ C C55 1 0.69285107 0.21898346 0.35696390 1 0.026821 0 -0.072039 -0.161236 0 3.892211 0
90
+ C C56 1 0.08834239 0.71286765 0.09820316 1 0.102613 0 0.029023 0.184467 0 4.070685 0
91
+ C C57 1 0.41165905 0.78713548 0.59820815 1 0.102409 0 0.028979 0.18442 0 4.070758 0
92
+ C C58 1 0.91165508 0.28713743 0.90179364 1 0.102408 0 0.029049 0.184496 0 4.070631 0
93
+ C C59 1 0.58834182 0.21286399 0.40179278 1 0.102479 0 0.029058 0.184439 0 4.070589 0
94
+ C C60 1 0.08522805 0.80903118 0.06118563 1 0.015837 0 -0.07074 -0.166016 0 3.886916 0
95
+ C C61 1 0.41477761 0.69097248 0.56119078 1 0.01593 0 -0.070557 -0.165785 0 3.886584 0
96
+ C C62 1 0.91477289 0.19097636 0.93881047 1 0.016023 0 -0.070501 -0.165697 0 3.886477 0
97
+ C C63 1 0.58522770 0.30902785 0.43881014 1 0.015925 0 -0.070536 -0.16573 0 3.886576 0
98
+ C C64 1 0.18519010 0.90450068 0.06866390 1 0.410577 0 0.048959 0.094516 0 3.948929 0
99
+ C C65 1 0.31481691 0.59550226 0.56866698 1 0.410751 0 0.048854 0.094297 0 3.948755 0
100
+ C C66 1 0.81481230 0.09550446 0.93133633 1 0.410773 0 0.048872 0.094336 0 3.948892 0
101
+ C C67 1 0.68518807 0.40449726 0.43133256 1 0.410639 0 0.048816 0.094304 0 3.948975 0
102
+ C C68 1 0.99145158 0.61227140 0.09041308 1 0.160783 0 -0.011899 -0.0377 0 4.012688 0
103
+ C C69 1 0.50854440 0.88772621 0.59041590 1 0.159859 0 -0.011937 -0.037867 0 4.012605 0
104
+ C C70 1 0.00854324 0.38773123 0.90958578 1 0.160193 0 -0.011994 -0.0378 0 4.012658 0
105
+ C C71 1 0.49145001 0.11226754 0.40958227 1 0.159974 0 -0.011976 -0.037872 0 4.012858 0
106
+ C C72 1 0.90937027 0.52426953 0.08557966 1 -0.432144 0 -0.020634 -0.075803 0 4.019965 0
107
+ C C73 1 0.59063528 0.97573541 0.58557002 1 -0.431194 0 -0.020586 -0.075677 0 4.019676 0
108
+ C C74 1 0.09063079 0.47573237 0.91442539 1 -0.431608 0 -0.020581 -0.075772 0 4.019866 0
109
+ C C75 1 0.40936892 0.02426814 0.41441506 1 -0.431225 0 -0.020595 -0.075613 0 4.019918 0
110
+ C C76 1 0.81224700 0.42340265 0.08297718 1 0.061036 0 0.023848 0.178375 0 4.083965 0
111
+ C C77 1 0.68775145 0.07659845 0.58296824 1 0.061375 0 0.023764 0.178256 0 4.084093 0
112
+ C C78 1 0.18775275 0.57660004 0.91702719 1 0.061003 0 0.023792 0.17832 0 4.084069 0
113
+ C C79 1 0.31224464 0.92339936 0.41701960 1 0.061043 0 0.023818 0.178254 0 4.084132 0
114
+ C C80 1 0.82476210 0.32801143 0.11200655 1 0.045726 0 -0.07323 -0.171503 0 3.921366 0
115
+ C C81 1 0.67524082 0.17199239 0.61200019 1 0.045328 0 -0.073162 -0.171297 0 3.921297 0
116
+ C C82 1 0.17524045 0.67199209 0.88799713 1 0.045663 0 -0.073222 -0.171523 0 3.921356 0
117
+ C C83 1 0.32475971 0.82800628 0.38799110 1 0.045781 0 -0.073185 -0.1715 0 3.92137 0
118
+ C C84 1 0.72661661 0.23074652 0.10966849 1 0.481789 0 0.046437 0.09017 0 3.979024 0
119
+ C C85 1 0.77338611 0.26925486 0.60966558 1 0.481922 0 0.046416 0.090109 0 3.979064 0
120
+ C C86 1 0.27338609 0.76925540 0.89033450 1 0.481854 0 0.046426 0.090217 0 3.978953 0
121
+ C C87 1 0.22661327 0.73074298 0.39032983 1 0.481756 0 0.046399 0.090138 0 3.979041 0
122
+ C C88 1 0.60653791 0.31365765 0.05180286 1 0.5095 0 0.050299 0.099055 0 3.938041 0
123
+ C C89 1 0.89346596 0.18634485 0.55180381 1 0.509402 0 0.050272 0.099045 0 3.938135 0
124
+ C C90 1 0.39346363 0.68634344 0.94819945 1 0.509468 0 0.050301 0.099084 0 3.937936 0
125
+ C C91 1 0.10653723 0.81365626 0.44819504 1 0.50903 0 0.050286 0.099068 0 3.938018 0
126
+ C C92 1 0.69945189 0.41461899 0.05221705 1 -0.002783 0 -0.073077 -0.158198 0 3.872243 0
127
+ C C93 1 0.80055067 0.08538431 0.55221247 1 -0.00291 0 -0.072996 -0.158197 0 3.872203 0
128
+ C C94 1 0.30054801 0.58538209 0.94778595 1 -0.002684 0 -0.07302 -0.158208 0 3.872133 0
129
+ C C95 1 0.19945136 0.91461599 0.44778157 1 -0.002774 0 -0.073099 -0.158246 0 3.872285 0
130
+ C C96 1 0.59394285 0.94273835 0.14539569 1 1.534964 0 0.194707 0.55679 0 4.251856 0
131
+ C C97 1 0.90605313 0.55725893 0.64539457 1 1.535068 0 0.194716 0.556875 0 4.252005 0
132
+ C C98 1 0.40605257 0.05725783 0.85460799 1 1.535134 0 0.194627 0.556641 0 4.252158 0
133
+ C C99 1 0.09394229 0.44273725 0.35460429 1 1.534986 0 0.194714 0.556786 0 4.251955 0
134
+ C C100 1 0.66118745 0.88023505 0.18615783 1 -0.021309 0 -0.018337 -0.019537 0 3.972775 0
135
+ C C101 1 0.83880762 0.61976177 0.68615764 1 -0.02127 0 -0.018369 -0.019552 0 3.972441 0
136
+ C C102 1 0.33880879 0.11976114 0.81384517 1 -0.021415 0 -0.018341 -0.01951 0 3.972656 0
137
+ C C103 1 0.16119243 0.38023770 0.31384329 1 -0.021294 0 -0.018376 -0.019644 0 3.972606 0
138
+ C C104 1 0.68035258 0.88579500 0.28145593 1 0.059876 0 -0.083957 -0.162218 0 3.971655 0
139
+ C C105 1 0.81964007 0.61419939 0.78145706 1 0.05987 0 -0.083946 -0.162257 0 3.971465 0
140
+ C C106 1 0.31964497 0.11420040 0.71854568 1 0.05996 0 -0.084029 -0.162411 0 3.971543 0
141
+ C C107 1 0.18035882 0.38579925 0.21854387 1 0.059855 0 -0.084013 -0.162218 0 3.971498 0
142
+ C C108 1 0.74307036 0.82934995 0.31987348 1 0.120181 0 0.079638 0.049982 0 3.96564 0
143
+ C C109 1 0.75691857 0.67064312 0.81987551 1 0.119973 0 0.079654 0.050018 0 3.965654 0
144
+ C C110 1 0.25692820 0.17064788 0.68012744 1 0.120223 0 0.079632 0.049979 0 3.965601 0
145
+ C C111 1 0.24307670 0.32935468 0.18012473 1 0.120116 0 0.079618 0.049866 0 3.965665 0
146
+ C C112 1 0.78576641 0.76414281 0.26803260 1 0.041742 0 -0.001382 -0.046437 0 3.92214 0
147
+ C C113 1 0.71422485 0.73585226 0.76803423 1 0.04234 0 -0.001452 -0.046644 0 3.922298 0
148
+ C C114 1 0.21423480 0.23585747 0.73196901 1 0.041746 0 -0.001337 -0.04635 0 3.922097 0
149
+ C C115 1 0.28577355 0.26414719 0.23196601 1 0.042169 0 -0.001394 -0.046336 0 3.922114 0
150
+ C C116 1 0.76510422 0.75915402 0.17295140 1 -0.025691 0 -0.075918 -0.07712 0 3.926439 0
151
+ C C117 1 0.73489341 0.74084513 0.67295446 1 -0.025947 0 -0.075871 -0.076939 0 3.926331 0
152
+ C C118 1 0.23489848 0.24084789 0.82705022 1 -0.025705 0 -0.075921 -0.077094 0 3.926407 0
153
+ C C119 1 0.26511194 0.25915923 0.32704715 1 -0.026099 0 -0.075938 -0.077156 0 3.926339 0
154
+ C C120 1 0.70430203 0.81681956 0.13197855 1 -0.015423 0 -0.077343 -0.085296 0 3.913879 0
155
+ C C121 1 0.79569554 0.68318165 0.63198139 1 -0.015557 0 -0.077418 -0.085474 0 3.913941 0
156
+ C C122 1 0.29569835 0.18318071 0.86802307 1 -0.015555 0 -0.077359 -0.085381 0 3.913896 0
157
+ C C123 1 0.20430865 0.31682189 0.36802091 1 -0.015095 0 -0.077329 -0.085274 0 3.913811 0
158
+ C C124 1 0.84386361 0.69600969 0.31281531 1 1.59451 0 0.186973 0.55462 0 4.26553 0
159
+ C C125 1 0.65612807 0.80398416 0.81281653 1 1.594497 0 0.187037 0.554877 0 4.265002 0
160
+ C C126 1 0.15613576 0.30398815 0.68718562 1 1.594558 0 0.186949 0.554572 0 4.265704 0
161
+ C C127 1 0.34386653 0.19601202 0.18718440 1 1.594495 0 0.187033 0.554724 0 4.265464 0
162
+ N N128 1 0.28574485 0.90899245 0.10992616 1 -1.199827 0 -0.329151 -0.23412 0 3.509694 0
163
+ N N129 1 0.21425928 0.59100920 0.60992630 1 -1.200015 0 -0.329148 -0.234053 0 3.509525 0
164
+ N N130 1 0.71425471 0.09100782 0.89007752 1 -1.199628 0 -0.329117 -0.23402 0 3.509595 0
165
+ N N131 1 0.78574488 0.40899031 0.39007188 1 -1.199828 0 -0.329171 -0.234157 0 3.50958 0
166
+ N N132 1 0.61931103 0.22306537 0.08024833 1 -1.22452 0 -0.327304 -0.233187 0 3.510109 0
167
+ N N133 1 0.88069432 0.27693659 0.58025046 1 -1.224681 0 -0.327347 -0.23322 0 3.510156 0
168
+ N N134 1 0.38069216 0.77693574 0.91975466 1 -1.2246 0 -0.327346 -0.233277 0 3.510097 0
169
+ N N135 1 0.11930853 0.72306372 0.41974909 1 -1.224253 0 -0.327324 -0.233223 0 3.510186 0
170
+ N N136 1 0.76719821 0.84434675 0.41909856 1 0.375959 0 0.060975 0.527659 0 4.215544 0
171
+ N N137 1 0.73279576 0.65564804 0.91909978 1 0.375733 0 0.061114 0.527716 0 4.215974 0
172
+ N N138 1 0.23280117 0.15565109 0.58090305 1 0.375933 0 0.060996 0.527674 0 4.2156 0
173
+ N N139 1 0.26720280 0.34434979 0.08090046 1 0.375907 0 0.061108 0.527735 0 4.215898 0
174
+ O O140 1 0.55636648 0.99555173 0.20204899 1 -1.159509 0 -0.33226 -0.562311 0 2.227657 0
175
+ O O141 1 0.94362951 0.50444523 0.70204627 1 -1.159522 0 -0.332255 -0.562334 0 2.227783 0
176
+ O O142 1 0.44362663 0.00444281 0.79795538 1 -1.159511 0 -0.332201 -0.562213 0 2.227788 0
177
+ O O143 1 0.05636789 0.49555178 0.29795190 1 -1.159438 0 -0.33226 -0.562281 0 2.227734 0
178
+ O O144 1 0.57653332 0.94065152 0.05927974 1 -1.178443 0 -0.333945 -0.58848 0 2.314199 0
179
+ O O145 1 0.92346229 0.55934340 0.55927866 1 -1.17851 0 -0.333993 -0.588538 0 2.314144 0
180
+ O O146 1 0.42346393 0.05934710 0.94072394 1 -1.178612 0 -0.333916 -0.588391 0 2.314207 0
181
+ O O147 1 0.07653048 0.44065034 0.44072088 1 -1.178512 0 -0.333923 -0.588453 0 2.314146 0
182
+ O O148 1 0.68022685 0.81590425 0.47135161 1 -0.467084 0 -0.1119 -0.333718 0 2.004048 0
183
+ O O149 1 0.81976989 0.68409103 0.97134899 1 -0.466919 0 -0.111957 -0.333754 0 2.004368 0
184
+ O O150 1 0.31977234 0.18409117 0.52865001 1 -0.467013 0 -0.111934 -0.333776 0 2.00415 0
185
+ O O151 1 0.18022964 0.31590520 0.02864918 1 -0.466974 0 -0.111975 -0.333796 0 2.004354 0
186
+ O O152 1 0.87184166 0.89111738 0.44395564 1 -0.445232 0 -0.119844 -0.325319 0 1.928367 0
187
+ O O153 1 0.62815347 0.60888006 0.94395918 1 -0.445248 0 -0.119879 -0.325301 0 1.928385 0
188
+ O O154 1 0.12815723 0.10888127 0.55604597 1 -0.445254 0 -0.119807 -0.325245 0 1.928336 0
189
+ O O155 1 0.37184576 0.39111939 0.05604243 1 -0.445327 0 -0.119853 -0.325265 0 1.928331 0
190
+ O O156 1 0.81439594 0.66485105 0.39556399 1 -1.170693 0 -0.337798 -0.579323 0 2.195925 0
191
+ O O157 1 0.68559541 0.83514351 0.89556681 1 -1.170678 0 -0.337843 -0.579426 0 2.195745 0
192
+ O O158 1 0.18559929 0.33514271 0.60443556 1 -1.170719 0 -0.3378 -0.579329 0 2.195975 0
193
+ O O159 1 0.31439952 0.16485348 0.10443411 1 -1.170709 0 -0.337792 -0.579356 0 2.195974 0
194
+ O O160 1 0.91717425 0.67166033 0.26581662 1 -1.153964 0 -0.322165 -0.538976 0 2.200185 0
195
+ O O161 1 0.58281599 0.82833228 0.76581786 1 -1.154048 0 -0.322185 -0.539025 0 2.199862 0
196
+ O O162 1 0.08282711 0.32833834 0.73418637 1 -1.153884 0 -0.322178 -0.538994 0 2.200213 0
197
+ O O163 1 0.41717711 0.17166226 0.23418307 1 -1.153916 0 -0.322192 -0.539016 0 2.200156 0
qmof_database/relaxed_structures/qmof-1a947f4.cif ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH24C33(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.53014710
5
+ _cell_length_b 12.35958680
6
+ _cell_length_c 13.76106447
7
+ _cell_angle_alpha 67.13423235
8
+ _cell_angle_beta 83.89028185
9
+ _cell_angle_gamma 83.74424479
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH24C33(NO3)2
12
+ _chemical_formula_sum 'Cd2 H48 C66 N4 O12'
13
+ _cell_volume 1325.59070565
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 0.46703719 0.35337507 0.50149802 1 0 1.136022 0 1.711392 0 0 0.945306 0 2.163496 0 0 1.002545 0 2.110154 0 0 0.774048 0.904675 0 2.199969 0
49
+ Cd Cd1 1 0.53296579 0.64662607 0.49850220 1 0 1.135993 0 1.711423 0 0 0.945268 0 2.163545 0 0 1.002506 0 2.110203 0 0 0.774045 0.904641 0 2.200024 0
50
+ H H2 1 0.34514409 0.62091338 0.91812674 1 0 0.079872 0 0.984142 0 0 0.086551 0 1.058662 0 0 0.089433 0 1.056166 0 0 0.096499 0.084441 0 1.060496 0
51
+ H H3 1 0.65485435 0.37908599 0.08187299 1 0 0.079891 0 0.984158 0 0 0.086576 0 1.058676 0 0 0.089458 0 1.056179 0 0 0.096507 0.084467 0 1.060512 0
52
+ H H4 1 0.10635260 0.63430663 0.03529098 1 0 0.104106 0 0.963108 0 0 0.114249 0 1.027565 0 0 0.117363 0 1.026736 0 0 0.10136 0.11208 0 1.028227 0
53
+ H H5 1 0.89364593 0.36569186 0.96470904 1 0 0.104067 0 0.963122 0 0 0.114221 0 1.027578 0 0 0.117336 0 1.026746 0 0 0.101354 0.112053 0 1.028238 0
54
+ H H6 1 0.81209430 0.68514480 0.78133129 1 0 0.111053 0 0.978091 0 0 0.120838 0 1.041263 0 0 0.124409 0 1.039635 0 0 0.102529 0.118257 0 1.042563 0
55
+ H H7 1 0.18790295 0.31485457 0.21866852 1 0 0.111054 0 0.978138 0 0 0.120863 0 1.041281 0 0 0.124429 0 1.039657 0 0 0.102524 0.118288 0 1.042572 0
56
+ H H8 1 0.05053929 0.67114025 0.66791129 1 0 0.099037 0 0.957417 0 0 0.10784 0 1.021122 0 0 0.111361 0 1.017924 0 0 0.103569 0.105263 0 1.023471 0
57
+ H H9 1 0.94945889 0.32886176 0.33208897 1 0 0.099036 0 0.95741 0 0 0.107842 0 1.021115 0 0 0.111363 0 1.017916 0 0 0.103566 0.105265 0 1.023459 0
58
+ H H10 1 0.63452012 0.61488354 0.93596797 1 0 0.063547 0 0.930392 0 0 0.075531 0 0.9995 0 0 0.07616 0 0.997678 0 0 0.102819 0.074997 0 1.000971 0
59
+ H H11 1 0.36547868 0.38511231 0.06403369 1 0 0.063554 0 0.930424 0 0 0.075546 0 0.999535 0 0 0.076175 0 0.997716 0 0 0.102819 0.075019 0 1.000999 0
60
+ H H12 1 0.66200937 0.76826866 0.87278294 1 0 0.053754 0 0.9455 0 0 0.066977 0 1.013085 0 0 0.067126 0 1.012418 0 0 0.100242 0.066888 0 1.013551 0
61
+ H H13 1 0.33798710 0.23172720 0.12722034 1 0 0.053723 0 0.945567 0 0 0.066969 0 1.013131 0 0 0.067122 0 1.012463 0 0 0.10024 0.066881 0 1.013602 0
62
+ H H14 1 0.44792800 0.55016189 0.09109684 1 0 0.092299 0 0.966409 0 0 0.101415 0 1.033223 0 0 0.104262 0 1.031579 0 0 0.09886 0.099318 0 1.034556 0
63
+ H H15 1 0.55207092 0.44983309 0.90890730 1 0 0.092218 0 0.966388 0 0 0.101349 0 1.033195 0 0 0.104198 0 1.03155 0 0 0.098833 0.099254 0 1.034524 0
64
+ H H16 1 0.25934413 0.59698969 0.21829809 1 0 0.095762 0 0.97743 0 0 0.107681 0 1.036047 0 0 0.11034 0 1.035184 0 0 0.102591 0.105706 0 1.036855 0
65
+ H H17 1 0.74065343 0.40300705 0.78170553 1 0 0.095784 0 0.97744 0 0 0.10767 0 1.036084 0 0 0.110326 0 1.035226 0 0 0.102607 0.105694 0 1.036893 0
66
+ H H18 1 0.45489752 0.93305304 0.12687160 1 0 0.078461 0 0.991115 0 0 0.087162 0 1.061049 0 0 0.089388 0 1.060785 0 0 0.093719 0.085644 0 1.061143 0
67
+ H H19 1 0.54510115 0.06694368 0.87312686 1 0 0.078574 0 0.990988 0 0 0.087237 0 1.060995 0 0 0.089453 0 1.060759 0 0 0.093745 0.085729 0 1.061051 0
68
+ H H20 1 0.63323836 0.88950785 0.99281369 1 0 0.083094 0 0.960006 0 0 0.096466 0 1.021055 0 0 0.099233 0 1.019351 0 0 0.096346 0.094418 0 1.022435 0
69
+ H H21 1 0.36675806 0.11048799 0.00718597 1 0 0.08304 0 0.960075 0 0 0.096415 0 1.02111 0 0 0.0992 0 1.019384 0 0 0.096316 0.09435 0 1.022516 0
70
+ H H22 1 0.02269565 0.67972996 0.50070350 1 0 0.105763 0 0.947889 0 0 0.117976 0 1.006939 0 0 0.120811 0 1.005165 0 0 0.10723 0.115841 0 1.008406 0
71
+ H H23 1 0.97730727 0.32027208 0.49929787 1 0 0.105717 0 0.947927 0 0 0.117975 0 1.006918 0 0 0.120815 0 1.005141 0 0 0.107222 0.115838 0 1.008386 0
72
+ H H24 1 0.93059895 0.88934404 0.45879137 1 0 0.088576 0 0.944778 0 0 0.103331 0 0.998767 0 0 0.106252 0 0.997441 0 0 0.1003 0.101228 0 0.999795 0
73
+ H H25 1 0.06940267 0.11065886 0.54120761 1 0 0.088572 0 0.94478 0 0 0.10331 0 0.998788 0 0 0.106234 0 0.997458 0 0 0.100286 0.101205 0 0.999822 0
74
+ H H26 1 0.03194597 0.04381342 0.28872489 1 0 0.086873 0 0.950812 0 0 0.099216 0 1.007548 0 0 0.101445 0 1.00764 0 0 0.097073 0.097611 0 1.007541 0
75
+ H H27 1 0.96805345 0.95618771 0.71127342 1 0 0.086874 0 0.950849 0 0 0.099214 0 1.007588 0 0 0.101441 0 1.007682 0 0 0.097085 0.097606 0 1.007583 0
76
+ H H28 1 0.21481905 0.98456069 0.16427299 1 0 0.080569 0 0.962975 0 0 0.092963 0 1.024763 0 0 0.096116 0 1.022775 0 0 0.093996 0.090684 0 1.026283 0
77
+ H H29 1 0.78517828 0.01543779 0.83572567 1 0 0.080526 0 0.962993 0 0 0.092985 0 1.024697 0 0 0.096145 0 1.022701 0 0 0.094005 0.090703 0 1.026218 0
78
+ H H30 1 0.68057831 0.11727214 0.49466287 1 0 0.079042 0 0.927964 0 0 0.08869 0 0.98813 0 0 0.090711 0 0.987055 0 0 0.117779 0.087068 0 0.989046 0
79
+ H H31 1 0.31942229 0.88272900 0.50533535 1 0 0.079018 0 0.927937 0 0 0.088697 0 0.98808 0 0 0.090722 0 0.986993 0 0 0.117788 0.087078 0 0.988999 0
80
+ H H32 1 0.68094615 0.89517907 0.58780627 1 0 0.117675 0 0.947834 0 0 0.129348 0 1.003745 0 0 0.13277 0 1.002418 0 0 0.109577 0.126787 0 1.004958 0
81
+ H H33 1 0.31905445 0.10482206 0.41219195 1 0 0.117688 0 0.947852 0 0 0.129363 0 1.003759 0 0 0.132775 0 1.002446 0 0 0.109583 0.126805 0 1.004969 0
82
+ H H34 1 0.49326977 0.81246673 0.74481053 1 0 0.108918 0 0.982447 0 0 0.118244 0 1.043807 0 0 0.121163 0 1.042079 0 0 0.108091 0.116065 0 1.045182 0
83
+ H H35 1 0.50673314 0.18753530 0.25519011 1 0 0.108929 0 0.982452 0 0 0.11828 0 1.043785 0 0 0.121202 0 1.042053 0 0 0.108083 0.116101 0 1.045158 0
84
+ H H36 1 0.28613351 0.84800539 0.87641920 1 0 0.098949 0 0.969346 0 0 0.109938 0 1.030478 0 0 0.111657 0 1.031841 0 0 0.102092 0.108647 0 1.02966 0
85
+ H H37 1 0.71387073 0.15199488 0.12358052 1 0 0.098945 0 0.969395 0 0 0.109942 0 1.03052 0 0 0.111655 0 1.031883 0 0 0.102097 0.108652 0 1.029698 0
86
+ H H38 1 0.11198419 0.98793462 0.93519919 1 0 0.088087 0 0.945819 0 0 0.101038 0 1.005722 0 0 0.103872 0 1.004298 0 0 0.101008 0.098945 0 1.006866 0
87
+ H H39 1 0.88801760 0.01206652 0.06479967 1 0 0.088062 0 0.945833 0 0 0.101022 0 1.005732 0 0 0.103849 0 1.004313 0 0 0.101001 0.098929 0 1.006873 0
88
+ H H40 1 0.01698725 0.19604691 0.90933823 1 0 0.092778 0 0.932924 0 0 0.105932 0 0.992725 0 0 0.108551 0 0.990841 0 0 0.107095 0.104028 0 0.994112 0
89
+ H H41 1 0.98301325 0.80395510 0.09065897 1 0 0.092769 0 0.932939 0 0 0.105908 0 0.99275 0 0 0.108543 0 0.990835 0 0 0.107083 0.104005 0 0.994138 0
90
+ H H42 1 0.03790813 0.41233978 0.80335288 1 0 0.103563 0 0.951284 0 0 0.113389 0 1.014109 0 0 0.115927 0 1.013446 0 0 0.108905 0.111545 0 1.014772 0
91
+ H H43 1 0.96209001 0.58766223 0.19664376 1 0 0.103545 0 0.951261 0 0 0.113364 0 1.014097 0 0 0.115902 0 1.013434 0 0 0.108885 0.11152 0 1.014762 0
92
+ H H44 1 0.22217954 0.47526339 0.64207047 1 0 0.090027 0 0.94967 0 0 0.097465 0 1.013834 0 0 0.099863 0 1.011505 0 0 0.118662 0.095593 0 1.015689 0
93
+ H H45 1 0.77782224 0.52473774 0.35792766 1 0 0.090103 0 0.949615 0 0 0.097501 0 1.01382 0 0 0.099904 0 1.011492 0 0 0.118682 0.095628 0 1.015678 0
94
+ H H46 1 0.36032113 0.33467808 0.33855266 1 0 0.399185 0 0.921667 0 0 0.36768 0 0.98774 0 0 0.379511 0 0.9707 0 0 0.272241 0.359376 0 0.999659 0
95
+ H H47 1 0.63967706 0.66532394 0.66144833 1 0 0.399163 0 0.921696 0 0 0.367667 0 0.987753 0 0 0.379498 0 0.970713 0 0 0.272241 0.359358 0 0.999681 0
96
+ H H48 1 0.21416015 0.38506551 0.39557528 1 0 0.401457 0 0.915916 0 0 0.370554 0 0.981297 0 0 0.381912 0 0.964935 0 0 0.275487 0.362592 0 0.992716 0
97
+ H H49 1 0.78583813 0.61493563 0.60442601 1 0 0.401466 0 0.915915 0 0 0.370575 0 0.98127 0 0 0.381934 0 0.964907 0 0 0.2755 0.362611 0 0.992694 0
98
+ C C50 1 0.35878624 0.64102480 0.71508146 1 0 0.647687 0 3.921346 0 0 0.596845 0 4.215791 0 0 0.632304 0 4.207851 0 0 0.203633 0.572868 0 4.220329 0
99
+ C C51 1 0.64121085 0.35897633 0.28491846 1 0 0.647673 0 3.92123 0 0 0.596835 0 4.215662 0 0 0.632295 0 4.207719 0 0 0.203628 0.572865 0 4.220193 0
100
+ C C52 1 0.21385179 0.64553004 0.78510530 1 0 -0.106045 0 3.789404 0 0 -0.087377 0 4.028363 0 0 -0.098472 0 4.052259 0 0 -0.03745 -0.080266 0 4.012242 0
101
+ C C53 1 0.78614529 0.35447110 0.21489462 1 0 -0.106107 0 3.789341 0 0 -0.087421 0 4.028281 0 0 -0.098516 0 4.052176 0 0 -0.037463 -0.080312 0 4.012168 0
102
+ C C54 1 0.22764911 0.63483328 0.88927216 1 0 -0.048489 0 3.788131 0 0 -0.072501 0 4.040468 0 0 -0.068447 0 4.058738 0 0 -0.089343 -0.074866 0 4.027964 0
103
+ C C55 1 0.77234925 0.36516697 0.11072799 1 0 -0.048426 0 3.788263 0 0 -0.072452 0 4.04059 0 0 -0.068397 0 4.058861 0 0 -0.089306 -0.074829 0 4.0281 0
104
+ C C56 1 0.09534566 0.64299898 0.95437198 1 0 -0.191907 0 3.754477 0 0 -0.21249 0 4.009743 0 0 -0.219403 0 4.02858 0 0 -0.10798 -0.207992 0 3.997062 0
105
+ C C57 1 0.90465153 0.35700127 0.04562897 1 0 -0.191919 0 3.754643 0 0 -0.212525 0 4.009899 0 0 -0.219438 0 4.028735 0 0 -0.108019 -0.208019 0 3.997217 0
106
+ C C58 1 0.94415089 0.66261136 0.91611558 1 0 0.284547 0 3.816931 0 0 0.275264 0 4.072541 0 0 0.28868 0 4.088174 0 0 0.084726 0.266175 0 4.06175 0
107
+ C C59 1 0.05584637 0.33738801 0.08388423 1 0 0.284471 0 3.817044 0 0 0.275239 0 4.072608 0 0 0.288656 0 4.088238 0 0 0.084703 0.266144 0 4.061822 0
108
+ C C60 1 0.92760635 0.67162151 0.81273544 1 0 -0.224785 0 3.762748 0 0 -0.241606 0 4.011192 0 0 -0.249703 0 4.031009 0 0 -0.11517 -0.236228 0 3.997825 0
109
+ C C61 1 0.07239084 0.32837874 0.18726552 1 0 -0.22476 0 3.762808 0 0 -0.241618 0 4.011232 0 0 -0.249708 0 4.031048 0 0 -0.11516 -0.23625 0 3.997868 0
110
+ C C62 1 0.06254541 0.66322600 0.74842730 1 0 -0.03653 0 3.75276 0 0 -0.057204 0 3.99743 0 0 -0.05284 0 4.015162 0 0 -0.083684 -0.059764 0 3.98527 0
111
+ C C63 1 0.93745275 0.33677601 0.25157151 1 0 -0.036544 0 3.752677 0 0 -0.057224 0 3.997346 0 0 -0.052861 0 4.015076 0 0 -0.083723 -0.059781 0 3.985182 0
112
+ C C64 1 0.66427122 0.69247232 0.94901800 1 0 0.05703 0 3.645119 0 0 -0.009133 0 3.910198 0 0 0.000584 0 3.913062 0 0 -0.061749 -0.015784 0 3.908168 0
113
+ C C65 1 0.33572650 0.30752265 0.05098405 1 0 0.057025 0 3.645155 0 0 -0.009172 0 3.910271 0 0 0.000538 0 3.913145 0 0 -0.061743 -0.01583 0 3.908244 0
114
+ C C66 1 0.55155380 0.71776850 0.03012817 1 0 0.05003 0 3.771822 0 0 0.069591 0 4.009714 0 0 0.06823 0 4.033799 0 0 -0.019558 0.070466 0 3.993411 0
115
+ C C67 1 0.44844401 0.28222559 0.96987419 1 0 0.050003 0 3.771502 0 0 0.069536 0 4.009455 0 0 0.068174 0 4.033546 0 0 -0.019628 0.070405 0 3.99316 0
116
+ C C68 1 0.44656863 0.63624033 0.09592419 1 0 -0.097544 0 3.740859 0 0 -0.115812 0 3.984891 0 0 -0.118671 0 4.00739 0 0 -0.088535 -0.113762 0 3.969627 0
117
+ C C69 1 0.55342920 0.36375377 0.90408034 1 0 -0.097442 0 3.740577 0 0 -0.115704 0 3.98459 0 0 -0.118563 0 4.007088 0 0 -0.08848 -0.113651 0 3.969324 0
118
+ C C70 1 0.34153144 0.66190385 0.17025262 1 0 -0.104913 0 3.718267 0 0 -0.123701 0 3.963031 0 0 -0.12636 0 3.98437 0 0 -0.092465 -0.121845 0 3.948571 0
119
+ C C71 1 0.65846864 0.33809113 0.82974999 1 0 -0.104835 0 3.718251 0 0 -0.123601 0 3.963006 0 0 -0.126259 0 3.984343 0 0 -0.0924 -0.121747 0 3.948547 0
120
+ C C72 1 0.34082459 0.76928057 0.18345798 1 0 0.052433 0 3.766448 0 0 0.065795 0 4.001988 0 0 0.065638 0 4.025944 0 0 -0.010179 0.065886 0 3.985712 0
121
+ C C73 1 0.65917403 0.23071705 0.81654307 1 0 0.052323 0 3.766597 0 0 0.065717 0 4.002095 0 0 0.065562 0 4.026043 0 0 -0.010234 0.065805 0 3.985818 0
122
+ C C74 1 0.44810109 0.85033676 0.11725580 1 0 -0.11744 0 3.763553 0 0 -0.136561 0 4.013119 0 0 -0.139358 0 4.035549 0 0 -0.09696 -0.134542 0 3.997804 0
123
+ C C75 1 0.55189760 0.14965996 0.88274339 1 0 -0.117567 0 3.763568 0 0 -0.136704 0 4.013149 0 0 -0.139504 0 4.035579 0 0 -0.097022 -0.13467 0 3.997829 0
124
+ C C76 1 0.55015171 0.82541213 0.04182301 1 0 -0.102389 0 3.767698 0 0 -0.123882 0 4.016437 0 0 -0.125794 0 4.038001 0 0 -0.092912 -0.122448 0 4.001774 0
125
+ C C77 1 0.44984600 0.17458283 0.95817832 1 0 -0.102294 0 3.767442 0 0 -0.123757 0 4.016158 0 0 -0.125682 0 4.037716 0 0 -0.092864 -0.122317 0 4.001512 0
126
+ C C78 1 0.23183161 0.79914664 0.26234136 1 0 0.027515 0 3.754123 0 0 0.033636 0 3.98987 0 0 0.03451 0 4.013901 0 0 -0.009319 0.033142 0 3.973559 0
127
+ C C79 1 0.76816810 0.20085185 0.73765930 1 0 0.027581 0 3.753971 0 0 0.033683 0 3.989747 0 0 0.03456 0 4.013772 0 0 -0.009306 0.033186 0 3.973431 0
128
+ C C80 1 0.17636453 0.71393214 0.35967136 1 0 -0.095406 0 3.698995 0 0 -0.076292 0 3.936621 0 0 -0.082883 0 3.957293 0 0 -0.010888 -0.072097 0 3.922866 0
129
+ C C81 1 0.82363611 0.28606901 0.64032976 1 0 -0.095422 0 3.698875 0 0 -0.076313 0 3.936545 0 0 -0.082906 0 3.95722 0 0 -0.010895 -0.072109 0 3.922776 0
130
+ C C82 1 0.06723234 0.74771325 0.42799514 1 0 -0.06404 0 3.716384 0 0 -0.090005 0 3.970295 0 0 -0.090064 0 3.990381 0 0 -0.084022 -0.08985 0 3.956793 0
131
+ C C83 1 0.93276930 0.25228966 0.57200529 1 0 -0.064003 0 3.716431 0 0 -0.089996 0 3.970331 0 0 -0.090056 0 3.990415 0 0 -0.084001 -0.089843 0 3.956827 0
132
+ C C84 1 0.01562717 0.86560340 0.40403960 1 0 -0.069371 0 3.774408 0 0 -0.085314 0 4.030486 0 0 -0.087724 0 4.051299 0 0 -0.092999 -0.083608 0 4.016225 0
133
+ C C85 1 0.98437572 0.13439863 0.59595960 1 0 -0.069398 0 3.774406 0 0 -0.08533 0 4.030494 0 0 -0.08774 0 4.051302 0 0 -0.093022 -0.083625 0 4.016237 0
134
+ C C86 1 0.07210473 0.95121030 0.30954956 1 0 -0.076922 0 3.815624 0 0 -0.091104 0 4.068528 0 0 -0.092109 0 4.090498 0 0 -0.098336 -0.09027 0 4.053397 0
135
+ C C87 1 0.92789725 0.04878908 0.69045064 1 0 -0.076896 0 3.815601 0 0 -0.091076 0 4.068521 0 0 -0.09208 0 4.090492 0 0 -0.09832 -0.090244 0 4.053389 0
136
+ C C88 1 0.17692354 0.91750936 0.23984685 1 0 -0.118362 0 3.762672 0 0 -0.138583 0 4.016528 0 0 -0.141813 0 4.037706 0 0 -0.097115 -0.136302 0 4.002063 0
137
+ C C89 1 0.82307833 0.08249089 0.76015159 1 0 -0.118359 0 3.762595 0 0 -0.138617 0 4.016435 0 0 -0.141851 0 4.037607 0 0 -0.097126 -0.136335 0 4.001966 0
138
+ C C90 1 0.22753836 0.58432563 0.39633549 1 0 0.68195 0 3.874975 0 0 0.623207 0 4.179883 0 0 0.658845 0 4.170334 0 0 0.220363 0.598941 0 4.185524 0
139
+ C C91 1 0.77246339 0.41567641 0.60366741 1 0 0.682128 0 3.874611 0 0 0.623363 0 4.179547 0 0 0.659001 0 4.17 0 0 0.220499 0.599097 0 4.185192 0
140
+ C C92 1 0.60051249 0.07634819 0.56386759 1 0 0.151516 0 3.720549 0 0 0.117702 0 3.979755 0 0 0.12619 0 3.997849 0 0 0.060105 0.11232 0 3.967314 0
141
+ C C93 1 0.39948929 0.92365294 0.43613054 1 0 0.151613 0 3.720437 0 0 0.117761 0 3.979663 0 0 0.126252 0 3.997756 0 0 0.060126 0.112376 0 3.967227 0
142
+ C C94 1 0.60126592 0.95342978 0.61625693 1 0 -0.118801 0 3.731677 0 0 -0.132668 0 3.987454 0 0 -0.139766 0 4.008423 0 0 -0.08412 -0.128031 0 3.973338 0
143
+ C C95 1 0.39873587 0.04657136 0.38374193 1 0 -0.118869 0 3.731688 0 0 -0.132757 0 3.987525 0 0 -0.139846 0 4.008495 0 0 -0.084155 -0.128118 0 3.973403 0
144
+ C C96 1 0.49742309 0.90762627 0.70388395 1 0 -0.057333 0 3.674253 0 0 -0.08117 0 3.9211 0 0 -0.079136 0 3.939207 0 0 -0.068068 -0.082284 0 3.908832 0
145
+ C C97 1 0.50257997 0.09237399 0.29611513 1 0 -0.057328 0 3.674261 0 0 -0.081218 0 3.921052 0 0 -0.079182 0 3.939155 0 0 -0.068077 -0.082326 0 3.908772 0
146
+ C C98 1 0.39417233 0.98411722 0.73967050 1 0 0.024751 0 3.79056 0 0 0.041409 0 4.021623 0 0 0.038737 0 4.045539 0 0 -0.003466 0.042997 0 4.005571 0
147
+ C C99 1 0.60583053 0.01588480 0.26032725 1 0 0.024616 0 3.790799 0 0 0.04139 0 4.021642 0 0 0.038718 0 4.045562 0 0 -0.003471 0.04298 0 4.005589 0
148
+ C C100 1 0.28811249 0.94262115 0.83213315 1 0 -0.101016 0 3.748144 0 0 -0.121495 0 3.997498 0 0 -0.124645 0 4.021341 0 0 -0.085102 -0.119285 0 3.981384 0
149
+ C C101 1 0.71188788 0.05738264 0.16786705 1 0 -0.100954 0 3.7481 0 0 -0.121486 0 3.99743 0 0 -0.124631 0 4.021276 0 0 -0.085118 -0.119276 0 3.981311 0
150
+ C C102 1 0.19166303 0.02003303 0.86409843 1 0 -0.095263 0 3.761405 0 0 -0.11767 0 4.015892 0 0 -0.12058 0 4.038457 0 0 -0.083441 -0.11561 0 4.000586 0
151
+ C C103 1 0.80834127 0.97996634 0.13589869 1 0 -0.095192 0 3.761278 0 0 -0.117631 0 4.01579 0 0 -0.120533 0 4.038348 0 0 -0.083413 -0.115566 0 4.000477 0
152
+ C C104 1 0.19229194 0.14432098 0.80628317 1 0 0.023652 0 3.80588 0 0 0.040884 0 4.034177 0 0 0.037921 0 4.059712 0 0 0.00022 0.042732 0 4.016977 0
153
+ C C105 1 0.80770977 0.85568104 0.19371611 1 0 0.023677 0 3.8062 0 0 0.040934 0 4.034438 0 0 0.037969 0 4.059978 0 0 0.000291 0.042787 0 4.01723 0
154
+ C C106 1 0.09690955 0.22705027 0.83833956 1 0 -0.042676 0 3.689049 0 0 -0.07273 0 3.949465 0 0 -0.070097 0 3.966525 0 0 -0.061007 -0.074309 0 3.937939 0
155
+ C C107 1 0.90309204 0.77295262 0.16165725 1 0 -0.042655 0 3.688976 0 0 -0.07269 0 3.949348 0 0 -0.070057 0 3.966418 0 0 -0.060995 -0.074269 0 3.937822 0
156
+ C C108 1 0.10746915 0.34572956 0.78062205 1 0 -0.082553 0 3.703521 0 0 -0.105106 0 3.973142 0 0 -0.109981 0 3.991374 0 0 -0.072982 -0.102168 0 3.961159 0
157
+ C C109 1 0.89253028 0.65427157 0.21937698 1 0 -0.082518 0 3.703459 0 0 -0.105071 0 3.973069 0 0 -0.10995 0 3.991305 0 0 -0.072957 -0.102132 0 3.961086 0
158
+ C C110 1 0.21127088 0.38202106 0.68939868 1 0 0.176553 0 3.644977 0 0 0.141262 0 3.903438 0 0 0.151 0 3.91801 0 0 0.067823 0.134851 0 3.893597 0
159
+ C C111 1 0.78873309 0.61798184 0.31059941 1 0 0.176443 0 3.644976 0 0 0.141171 0 3.903452 0 0 0.150904 0 3.918028 0 0 0.067741 0.134761 0 3.893612 0
160
+ C C112 1 0.29542563 0.18875389 0.71386284 1 0 0.132177 0 3.75673 0 0 0.126514 0 3.990376 0 0 0.130483 0 4.013698 0 0 0.118693 0.123826 0 3.974654 0
161
+ C C113 1 0.70457852 0.81124725 0.28613658 1 0 0.132151 0 3.756986 0 0 0.126463 0 3.990606 0 0 0.130431 0 4.013935 0 0 0.118693 0.123772 0 3.974886 0
162
+ C C114 1 0.39959232 0.10708291 0.68062584 1 0 0.132935 0 3.748221 0 0 0.126015 0 3.985008 0 0 0.130818 0 4.006825 0 0 0.11912 0.122794 0 3.970296 0
163
+ C C115 1 0.60040947 0.89291823 0.31937302 1 0 0.132897 0 3.748298 0 0 0.126013 0 3.984955 0 0 0.130815 0 4.006777 0 0 0.119119 0.122782 0 3.97026 0
164
+ N N116 1 0.50243597 0.14985441 0.59480721 1 0 -0.358299 0 3.272009 0 0 -0.289607 0 3.538801 0 0 -0.309446 0 3.558183 0 0 -0.32535 -0.276102 0 3.525391 0
165
+ N N117 1 0.49756583 0.85014674 0.40519238 1 0 -0.358297 0 3.272037 0 0 -0.289631 0 3.538831 0 0 -0.309472 0 3.558214 0 0 -0.325379 -0.27612 0 3.525422 0
166
+ N N118 1 0.30183011 0.30589955 0.65734653 1 0 -0.356599 0 3.243165 0 0 -0.287381 0 3.508943 0 0 -0.307582 0 3.527451 0 0 -0.323279 -0.273636 0 3.496181 0
167
+ N N119 1 0.69817278 0.69410247 0.34265267 1 0 -0.356539 0 3.243128 0 0 -0.287316 0 3.50889 0 0 -0.30752 0 3.527406 0 0 -0.323243 -0.273566 0 3.496126 0
168
+ O O120 1 0.33691781 0.64501874 0.62280081 1 0 -0.659805 0 2.028176 0 0 -0.592128 0 2.288209 0 0 -0.621627 0 2.276353 0 0 -0.336648 -0.571402 0 2.295449 0
169
+ O O121 1 0.66308154 0.35498327 0.37719864 1 0 -0.659797 0 2.028141 0 0 -0.592125 0 2.288167 0 0 -0.621623 0 2.276312 0 0 -0.336637 -0.571393 0 2.295388 0
170
+ O O122 1 0.49259435 0.63606023 0.75025852 1 0 -0.642073 0 1.988926 0 0 -0.582891 0 2.211706 0 0 -0.607984 0 2.20153 0 0 -0.32437 -0.565467 0 2.218184 0
171
+ O O123 1 0.50740291 0.36393915 0.24974201 1 0 -0.642022 0 1.98889 0 0 -0.582841 0 2.211675 0 0 -0.60793 0 2.201498 0 0 -0.324333 -0.565421 0 2.21815 0
172
+ O O124 1 0.82171133 0.67235242 0.98509543 1 0 -0.286984 0 2.322455 0 0 -0.213396 0 2.55358 0 0 -0.232879 0 2.558114 0 0 -0.175906 -0.199481 0 2.549847 0
173
+ O O125 1 0.17828621 0.32764431 0.01490674 1 0 -0.286906 0 2.322468 0 0 -0.21335 0 2.553596 0 0 -0.232832 0 2.558131 0 0 -0.175846 -0.199431 0 2.54986 0
174
+ O O126 1 0.36481918 0.55123595 0.43438238 1 0 -0.681097 0 2.067828 0 0 -0.594647 0 2.340789 0 0 -0.62802 0 2.326276 0 0 -0.330307 -0.57104 0 2.349862 0
175
+ O O127 1 0.63518372 0.44876607 0.56561754 1 0 -0.681197 0 2.067664 0 0 -0.594723 0 2.340628 0 0 -0.628099 0 2.326119 0 0 -0.330388 -0.571119 0 2.349706 0
176
+ O O128 1 0.13342782 0.51636899 0.39009939 1 0 -0.599699 0 1.951886 0 0 -0.545477 0 2.173504 0 0 -0.571457 0 2.165419 0 0 -0.299835 -0.527013 0 2.178309 0
177
+ O O129 1 0.86657060 0.48363129 0.60990655 1 0 -0.599788 0 1.951818 0 0 -0.545562 0 2.173447 0 0 -0.571543 0 2.16536 0 0 -0.299909 -0.5271 0 2.178258 0
178
+ O O130 1 0.28225581 0.31134255 0.40268382 1 0 -0.844911 0 1.832813 0 0 -0.785964 0 2.018591 0 0 -0.809298 0 1.985818 0 0 -0.604258 -0.769253 0 2.040984 0
179
+ O O131 1 0.71774367 0.68865860 0.59731883 1 0 -0.844869 0 1.832815 0 0 -0.785952 0 2.018626 0 0 -0.809264 0 1.985804 0 0 -0.604261 -0.769231 0 2.041026 0
qmof_database/relaxed_structures/qmof-1ac2507.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH7C9(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.16641075
5
+ _cell_length_b 7.85726796
6
+ _cell_length_c 15.09554996
7
+ _cell_angle_alpha 88.17787950
8
+ _cell_angle_beta 84.77057580
9
+ _cell_angle_gamma 87.34125832
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH7C9(N2O)2
12
+ _chemical_formula_sum 'K2 H14 C18 N8 O4'
13
+ _cell_volume 491.40159545
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.91229299 0.97573466 0.63863249 1 0 0.899475 0 0.455482 0 0 0.824401 0 0.653056 0 0 0.840802 0 0.631634 0 0 0.771722 0.812219 0 0.668288 0
49
+ K K1 1 0.08770102 0.02428211 0.36135677 1 0 0.899444 0 0.455524 0 0 0.824396 0 0.653035 0 0 0.840802 0 0.631617 0 0 0.771704 0.812216 0 0.668265 0
50
+ H H2 1 0.94405389 0.56157159 0.71926708 1 0 0.111246 0 0.976231 0 0 0.117509 0 1.046095 0 0 0.120873 0 1.042781 0 0 0.126562 0.115068 0 1.048437 0
51
+ H H3 1 0.05595830 0.43842839 0.28073651 1 0 0.111252 0 0.97632 0 0 0.117496 0 1.04621 0 0 0.12086 0 1.042893 0 0 0.126549 0.115057 0 1.048553 0
52
+ H H4 1 0.89565837 0.35509113 0.87099529 1 0 0.113916 0 0.973994 0 0 0.127101 0 1.030397 0 0 0.129666 0 1.030717 0 0 0.103377 0.12519 0 1.030417 0
53
+ H H5 1 0.10433995 0.64490002 0.12900415 1 0 0.113884 0 0.974011 0 0 0.127108 0 1.030373 0 0 0.129673 0 1.030693 0 0 0.10337 0.125197 0 1.030393 0
54
+ H H6 1 0.31944943 0.08144936 0.82543233 1 0 0.089513 0 0.987506 0 0 0.099248 0 1.051312 0 0 0.101138 0 1.050216 0 0 0.118012 0.097821 0 1.052178 0
55
+ H H7 1 0.68054877 0.91854312 0.17456246 1 0 0.089494 0 0.987508 0 0 0.099231 0 1.051304 0 0 0.101122 0 1.050206 0 0 0.118011 0.097809 0 1.052174 0
56
+ H H8 1 0.92432177 0.98001534 0.92554454 1 0 0.086533 0 0.955632 0 0 0.101621 0 1.011158 0 0 0.102956 0 1.010839 0 0 0.114362 0.100618 0 1.011477 0
57
+ H H9 1 0.07567169 0.01997704 0.07446096 1 0 0.086458 0 0.955699 0 0 0.101578 0 1.011197 0 0 0.102912 0 1.01088 0 0 0.11434 0.100583 0 1.011496 0
58
+ H H10 1 0.59398005 0.75207105 0.03809302 1 0 0.112472 0 0.994106 0 0 0.122388 0 1.056134 0 0 0.125305 0 1.055832 0 0 0.099367 0.120329 0 1.056433 0
59
+ H H11 1 0.40599157 0.24792274 0.96190640 1 0 0.11245 0 0.994124 0 0 0.122388 0 1.056123 0 0 0.125299 0 1.055841 0 0 0.099363 0.120328 0 1.056422 0
60
+ H H12 1 0.29672127 0.55565348 0.92277313 1 0 0.092348 0 0.97764 0 0 0.102577 0 1.043155 0 0 0.10464 0 1.042321 0 0 0.115451 0.101082 0 1.043735 0
61
+ H H13 1 0.70325690 0.44434927 0.07722070 1 0 0.092284 0 0.977737 0 0 0.102547 0 1.04322 0 0 0.104605 0 1.042402 0 0 0.11541 0.101049 0 1.043805 0
62
+ H H14 1 0.46600504 0.68039429 0.76618395 1 0 0.282212 0 0.939869 0 0 0.257047 0 1.013465 0 0 0.265957 0 1.00592 0 0 0.318603 0.250709 0 1.018936 0
63
+ H H15 1 0.53399949 0.31961090 0.23381249 1 0 0.282171 0 0.939919 0 0 0.257071 0 1.013429 0 0 0.265981 0 1.005879 0 0 0.318581 0.250734 0 1.018901 0
64
+ C C16 1 0.36467144 0.33168254 0.51129484 1 0 0.300869 0 3.838512 0 0 0.282555 0 4.117632 0 0 0.303617 0 4.122774 0 0 0.127501 0.268308 0 4.113866 0
65
+ C C17 1 0.63533564 0.66832131 0.48870685 1 0 0.300814 0 3.838538 0 0 0.28252 0 4.117682 0 0 0.303575 0 4.122838 0 0 0.127503 0.268268 0 4.113927 0
66
+ C C18 1 0.38680518 0.43159570 0.58724264 1 0 -0.143696 0 3.769885 0 0 -0.183685 0 4.046974 0 0 -0.20104 0 4.075122 0 0 0.041187 -0.172054 0 4.027933 0
67
+ C C19 1 0.61321173 0.56840555 0.41276016 1 0 -0.1436 0 3.769764 0 0 -0.183646 0 4.046883 0 0 -0.200998 0 4.075032 0 0 0.041269 -0.172013 0 4.027846 0
68
+ C C20 1 0.49686715 0.59885746 0.58032752 1 0 0.274514 0 3.841608 0 0 0.254243 0 4.119671 0 0 0.273843 0 4.128105 0 0 0.115181 0.241151 0 4.113516 0
69
+ C C21 1 0.50314226 0.40114762 0.41967608 1 0 0.274419 0 3.841656 0 0 0.254206 0 4.119655 0 0 0.273802 0 4.128085 0 0 0.115135 0.241113 0 4.113502 0
70
+ C C22 1 0.06501129 0.44092006 0.73438769 1 0 0.009019 0 3.648866 0 0 -0.056285 0 3.912721 0 0 -0.047581 0 3.924211 0 0 0.016804 -0.061688 0 3.904833 0
71
+ C C23 1 0.93500331 0.55907991 0.26561585 1 0 0.009007 0 3.64913 0 0 -0.056284 0 3.91296 0 0 -0.047581 0 3.924458 0 0 0.016792 -0.06168 0 3.905053 0
72
+ C C24 1 0.04639336 0.33480195 0.80956626 1 0 -0.215465 0 3.80461 0 0 -0.22682 0 4.068739 0 0 -0.236457 0 4.090518 0 0 -0.123452 -0.220482 0 4.053983 0
73
+ C C25 1 0.95361435 0.66519298 0.19043420 1 0 -0.215524 0 3.80465 0 0 -0.226923 0 4.0688 0 0 -0.236563 0 4.090579 0 0 -0.123492 -0.220581 0 4.054048 0
74
+ C C26 1 0.25742536 0.19468457 0.78656365 1 0 0.015194 0 3.827549 0 0 -0.019148 0 4.109275 0 0 -0.012869 0 4.125157 0 0 -0.002973 -0.022935 0 4.098141 0
75
+ C C27 1 0.74258243 0.80530911 0.21343550 1 0 0.015188 0 3.827577 0 0 -0.019162 0 4.10934 0 0 -0.012882 0 4.125225 0 0 -0.002995 -0.022961 0 4.09822 0
76
+ C C28 1 0.77438458 0.87867620 0.90878338 1 0 0.033951 0 3.790797 0 0 0.001477 0 4.066561 0 0 0.007295 0 4.082755 0 0 0.005648 -0.00214 0 4.055341 0
77
+ C C29 1 0.22560877 0.12131749 0.09121946 1 0 0.034061 0 3.790705 0 0 0.00157 0 4.066446 0 0 0.007389 0 4.082635 0 0 0.005697 -0.002045 0 4.055227 0
78
+ C C30 1 0.60630787 0.76138955 0.96609579 1 0 -0.242598 0 3.813994 0 0 -0.251769 0 4.068595 0 0 -0.261298 0 4.090131 0 0 -0.130864 -0.245492 0 4.053958 0
79
+ C C31 1 0.39367564 0.23860674 0.03390462 1 0 -0.242593 0 3.814136 0 0 -0.251792 0 4.068733 0 0 -0.261322 0 4.090266 0 0 -0.13085 -0.245513 0 4.054093 0
80
+ C C32 1 0.45561114 0.66052497 0.90974058 1 0 0.034069 0 3.735713 0 0 -0.009142 0 3.992562 0 0 -0.001634 0 4.009435 0 0 0.009181 -0.013757 0 3.980908 0
81
+ C C33 1 0.54438189 0.33947260 0.09025691 1 0 0.034231 0 3.735834 0 0 -0.008995 0 3.992671 0 0 -0.00149 0 4.009542 0 0 0.009285 -0.01361 0 3.981019 0
82
+ N N34 1 0.27567070 0.36395328 0.67232173 1 0 0.082535 0 3.644645 0 0 0.206373 0 3.810204 0 0 0.201635 0 3.832272 0 0 -0.141701 0.209009 0 3.795935 0
83
+ N N35 1 0.72434370 0.63604927 0.32767978 1 0 0.082501 0 3.644652 0 0 0.206352 0 3.81021 0 0 0.201622 0 3.832258 0 0 -0.141708 0.20899 0 3.795944 0
84
+ N N36 1 0.39765398 0.21163212 0.70335453 1 0 -0.349506 0 2.987016 0 0 -0.340369 0 3.256312 0 0 -0.348786 0 3.270415 0 0 -0.344844 -0.334534 0 3.246759 0
85
+ N N37 1 0.60235575 0.78836792 0.29664382 1 0 -0.349398 0 2.987087 0 0 -0.340268 0 3.256389 0 0 -0.348686 0 3.270491 0 0 -0.344765 -0.334435 0 3.24684 0
86
+ N N38 1 0.53628372 0.71934189 0.82590812 1 0 -0.162592 0 3.54041 0 0 -0.093939 0 3.777372 0 0 -0.107379 0 3.795726 0 0 -0.291222 -0.085011 0 3.764995 0
87
+ N N39 1 0.46371156 0.28065819 0.17409127 1 0 -0.162543 0 3.540468 0 0 -0.093966 0 3.777451 0 0 -0.107399 0 3.795792 0 0 -0.291209 -0.085041 0 3.765083 0
88
+ N N40 1 0.73216642 0.85248025 0.82319629 1 0 -0.277612 0 2.966869 0 0 -0.261332 0 3.252169 0 0 -0.267423 0 3.266144 0 0 -0.297994 -0.25705 0 3.242643 0
89
+ N N41 1 0.26783379 0.14751851 0.17680630 1 0 -0.277704 0 2.966844 0 0 -0.261419 0 3.252172 0 0 -0.267508 0 3.266142 0 0 -0.298088 -0.257141 0 3.24265 0
90
+ O O42 1 0.23300042 0.19061855 0.51346560 1 0 -0.563301 0 1.975646 0 0 -0.519708 0 2.199782 0 0 -0.537661 0 2.194115 0 0 -0.389485 -0.507091 0 2.203398 0
91
+ O O43 1 0.76699200 0.80938790 0.48653510 1 0 -0.563328 0 1.975621 0 0 -0.519732 0 2.199752 0 0 -0.537682 0 2.19409 0 0 -0.389542 -0.507113 0 2.203376 0
92
+ O O44 1 0.49175440 0.69980996 0.64465375 1 0 -0.583022 0 2.036956 0 0 -0.534293 0 2.268916 0 0 -0.555536 0 2.264482 0 0 -0.360363 -0.519222 0 2.27131 0
93
+ O O45 1 0.50826445 0.30019767 0.35534758 1 0 -0.583044 0 2.036994 0 0 -0.534328 0 2.268865 0 0 -0.555593 0 2.264484 0 0 -0.360422 -0.519258 0 2.271256 0
qmof_database/relaxed_structures/qmof-2029646.cif ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MgH4(C2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.71219163
5
+ _cell_length_b 5.70405882
6
+ _cell_length_c 10.04484030
7
+ _cell_angle_alpha 90.00014980
8
+ _cell_angle_beta 90.00009632
9
+ _cell_angle_gamma 87.73701578
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MgH4(C2O3)2
12
+ _chemical_formula_sum 'Mg2 H8 C8 O12'
13
+ _cell_volume 327.03253991
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
+ Mg Mg0 1 0.91052347 0.91081904 0.50005186 1 0 1.496382 0 1.086055 0 0 1.387117 0 1.334945 0 0 1.412886 0 1.296632 0 0 0.845796 1.368817 0 1.361801 0
49
+ Mg Mg1 1 0.08945160 0.08916699 0.00005287 1 0 1.496407 0 1.085849 0 0 1.387061 0 1.334846 0 0 1.412829 0 1.296537 0 0 0.845773 1.36876 0 1.361703 0
50
+ H H2 1 0.34477850 0.48045551 0.34359381 1 0 0.091169 0 0.881203 0 0 0.099625 0 0.936366 0 0 0.101965 0 0.934476 0 0 0.128885 0.09787 0 0.937916 0
51
+ H H3 1 0.65521573 0.51954815 0.84359302 1 0 0.09118 0 0.881123 0 0 0.099693 0 0.936242 0 0 0.102037 0 0.934348 0 0 0.128874 0.097936 0 0.937797 0
52
+ H H4 1 0.51857552 0.65273234 0.15666721 1 0 0.091954 0 0.880609 0 0 0.100114 0 0.935461 0 0 0.102487 0 0.933617 0 0 0.129003 0.098332 0 0.937047 0
53
+ H H5 1 0.48142505 0.34726433 0.65666500 1 0 0.091913 0 0.880717 0 0 0.100066 0 0.935558 0 0 0.102446 0 0.933721 0 0 0.12894 0.098295 0 0.937131 0
54
+ H H6 1 0.98053128 0.52211935 0.37301432 1 0 0.397243 0 0.864263 0 0 0.370237 0 0.938246 0 0 0.38137 0 0.925154 0 0 0.314531 0.362303 0 0.947611 0
55
+ H H7 1 0.01945877 0.47787260 0.87301068 1 0 0.3971 0 0.864467 0 0 0.370022 0 0.938535 0 0 0.381169 0 0.925413 0 0 0.31448 0.362102 0 0.94789 0
56
+ H H8 1 0.47922156 0.01763055 0.12608793 1 0 0.396934 0 0.865452 0 0 0.36977 0 0.939702 0 0 0.380948 0 0.926545 0 0 0.313998 0.361818 0 0.949085 0
57
+ H H9 1 0.52077514 0.98236106 0.62608551 1 0 0.396916 0 0.86544 0 0 0.369774 0 0.93965 0 0 0.380955 0 0.926498 0 0 0.313998 0.361823 0 0.949033 0
58
+ C C10 1 0.39974601 0.82481584 0.41882073 1 0 0.68506 0 3.844111 0 0 0.62745 0 4.15825 0 0 0.660697 0 4.148679 0 0 0.22581 0.604873 0 4.164134 0
59
+ C C11 1 0.60026102 0.17519400 0.91881449 1 0 0.684949 0 3.844588 0 0 0.627467 0 4.158529 0 0 0.66071 0 4.148959 0 0 0.22574 0.604891 0 4.164409 0
60
+ C C12 1 0.17432148 0.59982084 0.08139548 1 0 0.687292 0 3.842522 0 0 0.628775 0 4.157557 0 0 0.662009 0 4.148062 0 0 0.226226 0.606213 0 4.16343 0
61
+ C C13 1 0.82568403 0.40020126 0.58139377 1 0 0.687186 0 3.842663 0 0 0.628824 0 4.157435 0 0 0.662073 0 4.147942 0 0 0.226222 0.606254 0 4.163318 0
62
+ C C14 1 0.27844472 0.66073121 0.32231827 1 0 0.074425 0 3.617566 0 0 0.044924 0 3.876134 0 0 0.046852 0 3.881602 0 0 0.002943 0.04351 0 3.872465 0
63
+ C C15 1 0.72155255 0.33926499 0.82232632 1 0 0.074492 0 3.617689 0 0 0.044864 0 3.876285 0 0 0.046803 0 3.881762 0 0 0.002953 0.043453 0 3.872615 0
64
+ C C16 1 0.33895192 0.72055834 0.17780734 1 0 0.071112 0 3.619334 0 0 0.043778 0 3.876274 0 0 0.045452 0 3.882051 0 0 0.002822 0.042395 0 3.87259 0
65
+ C C17 1 0.66104323 0.27943549 0.67781623 1 0 0.071 0 3.619404 0 0 0.043677 0 3.876263 0 0 0.045308 0 3.882111 0 0 0.002852 0.042294 0 3.872572 0
66
+ O O18 1 0.61209065 0.85694087 0.39593848 1 0 -0.694059 0 2.058252 0 0 -0.644996 0 2.305095 0 0 -0.66877 0 2.293 0 0 -0.353361 -0.628555 0 2.31299 0
67
+ O O19 1 0.38794453 0.14306953 0.89593294 1 0 -0.693902 0 2.058439 0 0 -0.64488 0 2.305247 0 0 -0.668647 0 2.293155 0 0 -0.353221 -0.62844 0 2.313141 0
68
+ O O20 1 0.13969057 0.38791216 0.10487605 1 0 -0.694707 0 2.056179 0 0 -0.645571 0 2.303335 0 0 -0.669318 0 2.291265 0 0 -0.35373 -0.629138 0 2.311211 0
69
+ O O21 1 0.86031229 0.61209453 0.60487363 1 0 -0.694642 0 2.056468 0 0 -0.64556 0 2.303545 0 0 -0.669303 0 2.291468 0 0 -0.353735 -0.629127 0 2.311424 0
70
+ O O22 1 0.28034802 0.91161041 0.51652061 1 0 -0.698231 0 1.939357 0 0 -0.639354 0 2.164897 0 0 -0.662888 0 2.150863 0 0 -0.335161 -0.62296 0 2.174126 0
71
+ O O23 1 0.71964880 0.08838583 0.01652242 1 0 -0.698265 0 1.939193 0 0 -0.639412 0 2.164675 0 0 -0.662946 0 2.15064 0 0 -0.335215 -0.623016 0 2.173903 0
72
+ O O24 1 0.08960068 0.71933422 0.98313308 1 0 -0.699544 0 1.937816 0 0 -0.640593 0 2.164106 0 0 -0.66409 0 2.15004 0 0 -0.335875 -0.624219 0 2.173355 0
73
+ O O25 1 0.91039994 0.28065554 0.48313037 1 0 -0.69956 0 1.937851 0 0 -0.64071 0 2.164065 0 0 -0.664208 0 2.149991 0 0 -0.335889 -0.624326 0 2.173315 0
74
+ O O26 1 0.03144331 0.67812769 0.34227962 1 0 -0.602746 0 2.165254 0 0 -0.550643 0 2.390893 0 0 -0.564811 0 2.376217 0 0 -0.406116 -0.540645 0 2.400996 0
75
+ O O27 1 0.96856200 0.32185553 0.84228099 1 0 -0.602637 0 2.165269 0 0 -0.550434 0 2.391033 0 0 -0.564614 0 2.376323 0 0 -0.406044 -0.540452 0 2.401124 0
76
+ O O28 1 0.32331414 0.96789113 0.15750053 1 0 -0.602291 0 2.163578 0 0 -0.550599 0 2.388925 0 0 -0.564759 0 2.374299 0 0 -0.405778 -0.540585 0 2.399014 0
77
+ O O29 1 0.67667657 0.03211708 0.65750020 1 0 -0.602129 0 2.163727 0 0 -0.550484 0 2.389041 0 0 -0.56464 0 2.374433 0 0 -0.40572 -0.540474 0 2.399131 0
qmof_database/relaxed_structures/qmof-231ce7d.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH5(C5O2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.22088123
5
+ _cell_length_b 17.03678637
6
+ _cell_length_c 16.92328385
7
+ _cell_angle_alpha 66.99037393
8
+ _cell_angle_beta 60.55488675
9
+ _cell_angle_gamma 57.71705398
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH5(C5O2)3
12
+ _chemical_formula_sum 'Zn6 H30 C90 O36'
13
+ _cell_volume 3599.42116443
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.97579877 0.57961605 0.01343755 1 1.291935 0 0.729945 0.960941 0 2.093772 0
35
+ Zn Zn1 1 0.02402600 0.42034740 0.98689264 1 1.292846 0 0.730211 0.961573 0 2.093718 0
36
+ Zn Zn2 1 0.58134389 0.98259710 0.00092635 1 1.296337 0 0.732517 0.964116 0 2.108661 0
37
+ Zn Zn3 1 0.41878028 0.01730544 0.99889289 1 1.296343 0 0.732631 0.96413 0 2.108765 0
38
+ Zn Zn4 1 0.98033010 0.01325456 0.57776599 1 1.288124 0 0.725302 0.957044 0 2.085374 0
39
+ Zn Zn5 1 0.01971831 0.98675003 0.42223247 1 1.28733 0 0.725327 0.957264 0 2.084763 0
40
+ H H6 1 0.94024068 0.72851472 0.36984746 1 0.062022 0 0.097929 0.110834 0 1.021418 0
41
+ H H7 1 0.61549831 0.15052451 0.34340733 1 0.035721 0 0.094811 0.1031 0 1.041388 0
42
+ H H8 1 0.70098599 0.28817782 0.93177774 1 0.045799 0 0.095215 0.107427 0 1.029988 0
43
+ H H9 1 0.29900364 0.71175016 0.06796932 1 0.044723 0 0.095225 0.10732 0 1.029964 0
44
+ H H10 1 0.98067632 0.74490006 0.74119911 1 0.101036 0 0.109036 0.124172 0 0.998895 0
45
+ H H11 1 0.01923891 0.25514974 0.25917124 1 0.105664 0 0.109191 0.124074 0 0.998506 0
46
+ H H12 1 0.69524098 0.70514051 0.06564181 1 0.133222 0 0.112354 0.131131 0 1.015583 0
47
+ H H13 1 0.30460372 0.29484962 0.93435531 1 0.158254 0 0.112734 0.131798 0 1.015046 0
48
+ H H14 1 0.72786941 0.01971784 0.71704121 1 0.126144 0 0.113438 0.132751 0 0.998348 0
49
+ H H15 1 0.27251052 0.98004880 0.28265115 1 0.130441 0 0.11313 0.132106 0 0.998707 0
50
+ H H16 1 0.86509797 0.86516915 0.41939707 1 0.611255 0 0.337553 0.361569 0 0.871333 0
51
+ H H17 1 0.05992076 0.27151388 0.63037653 1 0.05769 0 0.098144 0.110773 0 1.021272 0
52
+ H H18 1 0.13511721 0.13486253 0.58076943 1 0.608042 0 0.337386 0.361823 0 0.871846 0
53
+ H H19 1 0.79344415 0.29985637 0.11632159 1 0.575927 0 0.335553 0.356067 0 0.878027 0
54
+ H H20 1 0.20640279 0.70011067 0.88358772 1 0.57577 0 0.335597 0.356166 0 0.877534 0
55
+ H H21 1 0.50790200 0.80699003 0.83045307 1 0.593669 0 0.337141 0.363188 0 0.87293 0
56
+ H H22 1 0.49211101 0.19304343 0.16948309 1 0.593799 0 0.337334 0.363468 0 0.87272 0
57
+ H H23 1 0.12658499 0.57358129 0.14271291 1 0.599655 0 0.331076 0.354487 0 0.885701 0
58
+ H H24 1 0.87327243 0.42653346 0.85745841 1 0.592385 0 0.33091 0.354069 0 0.886436 0
59
+ H H25 1 0.30411979 0.79372202 0.63999211 1 0.598978 0 0.336702 0.359938 0 0.876291 0
60
+ H H26 1 0.69575365 0.20639060 0.35997059 1 0.598977 0 0.336892 0.360338 0 0.875706 0
61
+ H H27 1 0.72071506 0.20216176 0.84629236 1 0.621917 0 0.34008 0.362488 0 0.867466 0
62
+ H H28 1 0.70905655 0.30993907 0.04450090 1 0.044807 0 0.093577 0.103163 0 1.036349 0
63
+ H H29 1 0.27922014 0.79775734 0.15354577 1 0.620097 0 0.340298 0.362732 0 0.868609 0
64
+ H H30 1 0.29094747 0.69004530 0.95524875 1 0.018127 0 0.093677 0.103217 0 1.0357 0
65
+ H H31 1 0.45731335 0.84770548 0.71452414 1 0.023853 0 0.09691 0.107586 0 1.034357 0
66
+ H H32 1 0.54257818 0.15241647 0.28547096 1 0.024852 0 0.097055 0.107682 0 1.034596 0
67
+ H H33 1 0.05063340 0.62795600 0.27510329 1 0.02711 0 0.096439 0.108101 0 1.024184 0
68
+ H H34 1 0.94933098 0.37214611 0.72509437 1 0.028756 0 0.096308 0.108051 0 1.023987 0
69
+ H H35 1 0.38430852 0.84963285 0.65658463 1 0.036099 0 0.094971 0.103304 0 1.041388 0
70
+ C C36 1 0.95442010 0.69482622 0.43407668 1 -0.077843 0 -0.123135 -0.306693 0 4.042223 0
71
+ C C37 1 0.61441553 0.10550640 0.41045718 1 0.001961 0 -0.125293 -0.305562 0 4.054816 0
72
+ C C38 1 0.62291902 0.32219973 0.94159467 1 -0.049247 0 -0.128207 -0.319928 0 4.064583 0
73
+ C C39 1 0.37706875 0.67776266 0.05814204 1 -0.046469 0 -0.12844 -0.320386 0 4.065155 0
74
+ C C40 1 0.18290367 0.46619254 0.94390600 1 1.548144 0 0.223065 0.604863 0 4.132901 0
75
+ C C41 1 0.81694838 0.53374451 0.05621579 1 1.540522 0 0.222921 0.605472 0 4.133644 0
76
+ C C42 1 0.42139737 0.02460398 0.16783367 1 1.559646 0 0.222707 0.612665 0 4.147644 0
77
+ C C43 1 0.57897265 0.97520869 0.83199029 1 1.561673 0 0.222466 0.612158 0 4.148933 0
78
+ C C44 1 0.01521476 0.15963907 0.42543587 1 1.545336 0 0.21783 0.603422 0 4.13741 0
79
+ C C45 1 0.98473521 0.84043904 0.57500798 1 1.538756 0 0.217245 0.601993 0 4.138343 0
80
+ C C46 1 0.81525056 0.05651865 0.54102943 1 1.558566 0 0.217854 0.602588 0 4.140015 0
81
+ C C47 1 0.04573329 0.30520455 0.56614548 1 -0.082764 0 -0.122974 -0.306489 0 4.042196 0
82
+ C C48 1 0.18491358 0.94338199 0.45855176 1 1.560842 0 0.217506 0.601957 0 4.138902 0
83
+ C C49 1 0.52575588 0.82494558 0.05595236 1 1.568507 0 0.220045 0.603224 0 4.146756 0
84
+ C C50 1 0.47408755 0.17503668 0.94388797 1 1.567901 0 0.220601 0.603377 0 4.146543 0
85
+ C C51 1 0.98248016 0.58087650 0.83997532 1 1.55689 0 0.218174 0.605546 0 4.142178 0
86
+ C C52 1 0.01739210 0.41919432 0.16034983 1 1.55319 0 0.217997 0.605497 0 4.140695 0
87
+ C C53 1 0.93289544 0.75082168 0.48918099 1 0.484171 0 0.085264 0.279473 0 4.078779 0
88
+ C C54 1 0.06723722 0.24921744 0.51105087 1 0.491945 0 0.084926 0.279772 0 4.078674 0
89
+ C C55 1 0.70563741 0.42230193 0.07447705 1 0.455238 0 0.082008 0.273933 0 4.089014 0
90
+ C C56 1 0.29431006 0.57767865 0.92533081 1 0.472575 0 0.082402 0.274404 0 4.086089 0
91
+ C C57 1 0.54041553 0.89827757 0.72424286 1 0.485094 0 0.084478 0.277193 0 4.098319 0
92
+ C C58 1 0.67452399 0.38618260 0.04139514 1 -0.044957 0 -0.130523 -0.322048 0 4.070791 0
93
+ C C59 1 0.45961792 0.10172802 0.27566769 1 0.504443 0 0.085023 0.277903 0 4.097861 0
94
+ C C60 1 0.06370216 0.50553361 0.25371229 1 0.452587 0 0.085741 0.280193 0 4.078617 0
95
+ C C61 1 0.93626992 0.49453736 0.74653434 1 0.490953 0 0.085877 0.280361 0 4.076802 0
96
+ C C62 1 0.33454000 0.89385197 0.54777704 1 0.47247 0 0.079937 0.270228 0 4.107986 0
97
+ C C63 1 0.66539895 0.10621067 0.45214105 1 0.470243 0 0.079513 0.269932 0 4.107808 0
98
+ C C64 1 0.59028993 0.28639453 0.90992235 1 0.483831 0 0.086395 0.282057 0 4.093451 0
99
+ C C65 1 0.40966284 0.71356095 0.08985754 1 0.479322 0 0.086629 0.281355 0 4.09174 0
100
+ C C66 1 0.97696616 0.55857335 0.55667535 1 -0.001857 0 -0.013273 -0.037136 0 3.985823 0
101
+ C C67 1 0.02316948 0.44145764 0.44353614 1 -0.000453 0 -0.013359 -0.037176 0 3.985152 0
102
+ C C68 1 0.53311038 0.53706989 0.03322456 1 0.033973 0 -0.015673 -0.03709 0 3.984292 0
103
+ C C69 1 0.32546874 0.61380272 0.95835822 1 -0.0429 0 -0.130374 -0.321608 0 4.069288 0
104
+ C C70 1 0.46690562 0.46290538 0.96648589 1 0.03234 0 -0.015609 -0.0374 0 3.984359 0
105
+ C C71 1 0.55240800 0.00043700 0.54377770 1 0.056884 0 -0.01478 -0.039115 0 3.968486 0
106
+ C C72 1 0.44750196 0.99964084 0.45618154 1 0.062977 0 -0.014437 -0.038207 0 3.968475 0
107
+ C C73 1 0.98752803 0.46422715 0.59498977 1 0.002476 0 -0.009373 0.06076 0 4.034454 0
108
+ C C74 1 0.01256537 0.53582584 0.40523306 1 0.000867 0 -0.009614 0.059745 0 4.034618 0
109
+ C C75 1 0.43977361 0.59209347 0.02288736 1 0.013612 0 -0.014558 0.053178 0 4.045089 0
110
+ C C76 1 0.56024880 0.40788706 0.97680799 1 0.01847 0 -0.015059 0.052607 0 4.044668 0
111
+ C C77 1 0.55840797 0.05218208 0.45291275 1 -0.050234 0 -0.010679 0.05486 0 4.031638 0
112
+ C C78 1 0.44147359 0.94792897 0.54706213 1 -0.051193 0 -0.010864 0.054855 0 4.031206 0
113
+ C C79 1 0.01588055 0.40394427 0.53695631 1 0.027849 0 -0.009767 0.058926 0 4.036765 0
114
+ C C80 1 0.49378067 0.89476462 0.67997720 1 -0.009606 0 -0.121237 -0.298223 0 4.038648 0
115
+ C C81 1 0.98426336 0.59609368 0.46325597 1 0.028508 0 -0.009698 0.059067 0 4.036223 0
116
+ C C82 1 0.50555877 0.05196560 0.40885242 1 0.021215 0 -0.00854 0.059807 0 4.017573 0
117
+ C C83 1 0.49432018 0.94814410 0.59112453 1 0.022037 0 -0.008229 0.060194 0 4.017077 0
118
+ C C84 1 0.40871811 0.55646853 0.98541205 1 0.006223 0 -0.014561 0.055915 0 4.044904 0
119
+ C C85 1 0.59129836 0.44350367 0.01429965 1 0.00023 0 -0.01388 0.056593 0 4.044074 0
120
+ C C86 1 0.95461034 0.70909720 0.57258439 1 0.039922 0 0.007654 -0.007464 0 3.893862 0
121
+ C C87 1 0.04542820 0.29095089 0.42768692 1 0.026548 0 0.007404 -0.008479 0 3.895041 0
122
+ C C88 1 0.66528019 0.52280725 0.06823360 1 0.018795 0 0.006409 -0.009618 0 3.898556 0
123
+ C C89 1 0.33466907 0.47717349 0.93160318 1 0.021259 0 0.006185 -0.010356 0 3.899418 0
124
+ C C90 1 0.58930755 0.95905663 0.68289376 1 0.022914 0 0.002346 -0.015269 0 3.928221 0
125
+ C C91 1 0.50614614 0.10532970 0.31998580 1 -0.029361 0 -0.121505 -0.298614 0 4.039574 0
126
+ C C92 1 0.41079975 0.04088742 0.31699155 1 0.023058 0 0.002066 -0.014646 0 3.929359 0
127
+ C C93 1 0.04473530 0.42262247 0.29466158 1 0.049479 0 0.004507 -0.012145 0 3.900568 0
128
+ C C94 1 0.95524515 0.57743595 0.70560990 1 0.012054 0 0.005154 -0.010916 0 3.899963 0
129
+ C C95 1 0.33289251 0.95003133 0.45915580 1 0.031165 0 -0.001407 -0.025077 0 3.926649 0
130
+ C C96 1 0.66713550 0.04994139 0.54071152 1 0.030342 0 -0.001173 -0.025646 0 3.926741 0
131
+ C C97 1 0.48685270 0.32667880 0.92568916 1 0.074118 0 0.005268 -0.012632 0 3.908775 0
132
+ C C98 1 0.51309618 0.67328197 0.07410894 1 0.080532 0 0.004845 -0.009722 0 3.903798 0
133
+ C C99 1 0.96416450 0.75493319 0.61971379 1 -0.006056 0 -0.013558 -0.063116 0 3.910653 0
134
+ C C100 1 0.03578457 0.24514130 0.38062652 1 0.021927 0 -0.01342 -0.06265 0 3.912731 0
135
+ C C101 1 0.71024668 0.57065992 0.07152592 1 0.009445 0 -0.011746 -0.062399 0 3.895977 0
136
+ C C102 1 0.03996633 0.56327961 0.30817972 1 0.020147 0 -0.122487 -0.302844 0 4.041127 0
137
+ C C103 1 0.28963881 0.42931260 0.92843248 1 0.010672 0 -0.011337 -0.061121 0 3.896568 0
138
+ C C104 1 0.62491571 0.97695192 0.73074644 1 -0.022318 0 -0.009913 -0.04912 0 3.929312 0
139
+ C C105 1 0.37534822 0.02288565 0.26907439 1 -0.030586 0 -0.009516 -0.049758 0 3.930426 0
140
+ C C106 1 0.03661361 0.37477238 0.24844117 1 -0.005696 0 -0.014045 -0.06255 0 3.917572 0
141
+ C C107 1 0.96333289 0.62528471 0.75185508 1 -0.062439 0 -0.01466 -0.063624 0 3.918756 0
142
+ C C108 1 0.27844709 0.95528942 0.41428953 1 -0.020874 0 -0.009161 -0.045327 0 3.892272 0
143
+ C C109 1 0.72172748 0.04458425 0.58546760 1 -0.018527 0 -0.008784 -0.04417 0 3.891751 0
144
+ C C110 1 0.43882498 0.27996974 0.92614399 1 -0.012593 0 -0.010735 -0.058914 0 3.913055 0
145
+ C C111 1 0.56108000 0.72000225 0.07371885 1 -0.011131 0 -0.010814 -0.060449 0 3.913753 0
146
+ C C112 1 0.96907158 0.71145171 0.70731281 1 0.073782 0 -0.071598 -0.093353 0 3.949516 0
147
+ C C113 1 0.96003967 0.43679789 0.69204098 1 0.020164 0 -0.122774 -0.303621 0 4.040343 0
148
+ C C114 1 0.03085948 0.28861050 0.29302944 1 0.000612 0 -0.071817 -0.093356 0 3.948582 0
149
+ C C115 1 0.65755365 0.66754214 0.07129416 1 0.054602 0 -0.06992 -0.0838 0 3.943651 0
150
+ C C116 1 0.34232554 0.33243940 0.92864885 1 0.024373 0 -0.070802 -0.085671 0 3.94338 0
151
+ C C117 1 0.69417936 0.01391366 0.68076223 1 0.034589 0 -0.071529 -0.102726 0 3.944536 0
152
+ C C118 1 0.30609897 0.98591296 0.31899722 1 0.03313 0 -0.070994 -0.100836 0 3.944539 0
153
+ C C119 1 0.96175271 0.61509277 0.61166201 1 0.004143 0 0.007542 0.024641 0 3.92178 0
154
+ C C120 1 0.03831335 0.38494857 0.38858436 1 0.004426 0 0.007553 0.025144 0 3.920742 0
155
+ C C121 1 0.57012872 0.57721708 0.05952486 1 -0.045603 0 0.00733 0.022081 0 3.907352 0
156
+ C C122 1 0.42985182 0.42274919 0.94023766 1 -0.04399 0 0.007933 0.02399 0 3.907552 0
157
+ C C123 1 0.60377270 0.00238132 0.58841655 1 0.006415 0 0.008935 0.029644 0 3.91157 0
158
+ C C124 1 0.38544948 0.89461582 0.58950468 1 0.00174 0 -0.125511 -0.305827 0 4.055063 0
159
+ C C125 1 0.39622817 0.99762803 0.41149065 1 0.000727 0 0.008821 0.027698 0 3.91442 0
160
+ O O126 1 0.11974556 0.54444576 0.97243805 1 -1.145846 0 -0.31304 -0.543364 0 2.360309 0
161
+ O O127 1 0.55125168 0.12088268 0.96413694 1 -1.14904 0 -0.313231 -0.539869 0 2.340287 0
162
+ O O128 1 0.02226556 0.49130697 0.85856110 1 -1.141191 0 -0.313445 -0.542531 0 2.344685 0
163
+ O O129 1 0.97757413 0.50876746 0.14178207 1 -1.140743 0 -0.313393 -0.54253 0 2.343597 0
164
+ O O130 1 0.96161549 0.63621222 0.88892240 1 -1.151192 0 -0.325247 -0.563944 0 2.247393 0
165
+ O O131 1 0.03823305 0.36386545 0.11140486 1 -1.149295 0 -0.325269 -0.564345 0 2.247143 0
166
+ O O132 1 0.58117629 0.85298200 0.05645524 1 -1.158597 0 -0.317192 -0.56067 0 2.32285 0
167
+ O O133 1 0.41859241 0.14707333 0.94341355 1 -1.158989 0 -0.317364 -0.560099 0 2.321153 0
168
+ O O134 1 0.83688948 0.07448495 0.59243509 1 -1.15228 0 -0.323775 -0.555836 0 2.294625 0
169
+ O O135 1 0.16334195 0.92554614 0.40700158 1 -1.152615 0 -0.323544 -0.555109 0 2.293165 0
170
+ O O136 1 0.03203272 0.11099034 0.37204991 1 -1.148523 0 -0.322351 -0.564641 0 2.259657 0
171
+ O O137 1 0.88012549 0.45544833 0.02777615 1 -1.138161 0 -0.313043 -0.543759 0 2.36086 0
172
+ O O138 1 0.96783736 0.88908800 0.62846104 1 -1.150214 0 -0.322045 -0.563446 0 2.257467 0
173
+ O O139 1 0.36768076 0.03964218 0.12658809 1 -1.15034 0 -0.320267 -0.562472 0 2.281153 0
174
+ O O140 1 0.63272680 0.96016998 0.87319650 1 -1.152413 0 -0.319853 -0.561983 0 2.280769 0
175
+ O O141 1 0.16184356 0.41051302 0.93308571 1 -1.149909 0 -0.315571 -0.547404 0 2.331943 0
176
+ O O142 1 0.83798734 0.58938513 0.06712600 1 -1.148694 0 -0.315218 -0.547471 0 2.332687 0
177
+ O O143 1 0.88434695 0.84651939 0.47165262 1 -1.120352 0 -0.336745 -0.420045 0 2.369758 0
178
+ O O144 1 0.11583986 0.15351517 0.52853316 1 -1.116487 0 -0.336446 -0.420484 0 2.370018 0
179
+ O O145 1 0.76995750 0.36505074 0.11980011 1 -1.099769 0 -0.342212 -0.414527 0 2.321283 0
180
+ O O146 1 0.22990430 0.63491354 0.88009984 1 -1.093648 0 -0.342401 -0.414846 0 2.318442 0
181
+ O O147 1 0.54739698 0.84179131 0.80614562 1 -1.102868 0 -0.33854 -0.421485 0 2.317353 0
182
+ O O148 1 0.51361468 0.00204729 0.13213124 1 -1.144772 0 -0.313207 -0.537083 0 2.323293 0
183
+ O O149 1 0.45269673 0.15817020 0.19372961 1 -1.10369 0 -0.338828 -0.421945 0 2.316883 0
184
+ O O150 1 0.11154417 0.52005920 0.16071568 1 -1.110278 0 -0.339896 -0.419803 0 2.3683 0
185
+ O O151 1 0.88838202 0.47999984 0.83951761 1 -1.105625 0 -0.33974 -0.419381 0 2.367688 0
186
+ O O152 1 0.28889633 0.83530843 0.58556497 1 -1.114955 0 -0.343151 -0.420778 0 2.314165 0
187
+ O O153 1 0.71100684 0.16477652 0.41437537 1 -1.114149 0 -0.343213 -0.421107 0 2.313771 0
188
+ O O154 1 0.65337961 0.21760194 0.85735917 1 -1.131334 0 -0.335655 -0.407845 0 2.315306 0
189
+ O O155 1 0.34656057 0.78229240 0.14249100 1 -1.127963 0 -0.335892 -0.408153 0 2.317166 0
190
+ O O156 1 0.48675590 0.99778829 0.86772670 1 -1.145792 0 -0.313073 -0.537248 0 2.326045 0
191
+ O O157 1 0.97885407 0.14266979 0.51308293 1 -1.13763 0 -0.313219 -0.538889 0 2.330864 0
192
+ O O158 1 0.02119968 0.85740283 0.48739243 1 -1.130489 0 -0.312862 -0.538687 0 2.333456 0
193
+ O O159 1 0.87266761 0.03726907 0.45983561 1 -1.138269 0 -0.318089 -0.55174 0 2.31571 0
194
+ O O160 1 0.12743731 0.96257191 0.53976030 1 -1.138581 0 -0.317917 -0.551552 0 2.31563 0
195
+ O O161 1 0.44860772 0.87906268 0.03566717 1 -1.149863 0 -0.312874 -0.539312 0 2.339039 0
qmof_database/relaxed_structures/qmof-26406d0.cif ADDED
@@ -0,0 +1,183 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbAgH8C14(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.37238493
5
+ _cell_length_b 11.97161009
6
+ _cell_length_c 16.46507560
7
+ _cell_angle_alpha 97.06352401
8
+ _cell_angle_beta 89.99679651
9
+ _cell_angle_gamma 113.02452189
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbAgH8C14(NO4)2
12
+ _chemical_formula_sum 'Yb4 Ag4 H32 C56 N8 O32'
13
+ _cell_volume 1685.01309881
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.78181849 0.32455040 0.58396801 1 0 0.528249 0 1.379953 0 0 0.365939 0 1.79993 0 0 0.39907 0 1.755402 0 0 0.48469 0.344199 0 1.830194 0
49
+ Ag Ag1 1 0.45773641 0.67533851 0.91601436 1 0 0.527382 0 1.382135 0 0 0.365816 0 1.802072 0 0 0.398854 0 1.757585 0 0 0.484979 0.344134 0 1.832314 0
50
+ Ag Ag2 1 0.21818112 0.67545149 0.41603400 1 0 0.528313 0 1.380018 0 0 0.365986 0 1.800031 0 0 0.399113 0 1.755501 0 0 0.484741 0.344249 0 1.830287 0
51
+ Ag Ag3 1 0.54225798 0.32465507 0.08398210 1 0 0.527393 0 1.382172 0 0 0.3658 0 1.802142 0 0 0.398838 0 1.757656 0 0 0.484971 0.344112 0 1.832376 0
52
+ C C4 1 0.21031545 0.36702890 0.53787346 1 0 -0.11464 0 3.7461 0 0 -0.087298 0 3.976306 0 0 -0.099516 0 3.99841 0 0 -0.011774 -0.079182 0 3.960111 0
53
+ C C5 1 0.84312826 0.63304028 0.96234841 1 0 -0.114135 0 3.743994 0 0 -0.087961 0 3.976156 0 0 -0.100139 0 3.998194 0 0 -0.012071 -0.07989 0 3.960043 0
54
+ C C6 1 0.78968633 0.63297094 0.46212732 1 0 -0.11455 0 3.746146 0 0 -0.087191 0 3.976298 0 0 -0.099411 0 3.998408 0 0 -0.011757 -0.079074 0 3.9601 0
55
+ C C7 1 0.15687155 0.36695774 0.03765236 1 0 -0.114012 0 3.743814 0 0 -0.08794 0 3.976126 0 0 -0.10012 0 3.998162 0 0 -0.012011 -0.079866 0 3.960009 0
56
+ C C8 1 0.27017245 0.12818776 0.31540732 1 0 -0.010733 0 3.685101 0 0 0.007535 0 3.914765 0 0 0.00606 0 3.931864 0 0 0.006849 0.00882 0 3.901934 0
57
+ C C9 1 0.14254862 0.87234422 0.18472197 1 0 -0.010002 0 3.683064 0 0 0.00816 0 3.912534 0 0 0.00671 0 3.929669 0 0 0.006568 0.009427 0 3.899682 0
58
+ C C10 1 0.72982744 0.87181470 0.68459286 1 0 -0.010661 0 3.684977 0 0 0.007555 0 3.914769 0 0 0.006078 0 3.931868 0 0 0.006871 0.008841 0 3.901937 0
59
+ C C11 1 0.85745042 0.12765653 0.81527881 1 0 -0.010083 0 3.682982 0 0 0.008073 0 3.912455 0 0 0.006615 0 3.929588 0 0 0.006538 0.009346 0 3.899602 0
60
+ C C12 1 0.17343255 0.05213918 0.37786334 1 0 0.711679 0 3.871486 0 0 0.663465 0 4.167641 0 0 0.700018 0 4.160287 0 0 0.226335 0.6393 0 4.175257 0
61
+ C C13 1 0.12154123 0.94819366 0.12220574 1 0 0.710298 0 3.870112 0 0 0.664402 0 4.164046 0 0 0.700846 0 4.156813 0 0 0.227404 0.640295 0 4.171587 0
62
+ C C14 1 0.82657022 0.94786690 0.62213686 1 0 0.711682 0 3.871459 0 0 0.663383 0 4.167798 0 0 0.699941 0 4.160434 0 0 0.226286 0.639218 0 4.175414 0
63
+ C C15 1 0.87845940 0.05181027 0.87779751 1 0 0.710244 0 3.870119 0 0 0.664368 0 4.164023 0 0 0.700835 0 4.156749 0 0 0.227312 0.640242 0 4.171592 0
64
+ C C16 1 0.41959895 0.13458895 0.29938843 1 0 -0.115214 0 3.701674 0 0 -0.136001 0 3.950327 0 0 -0.14086 0 3.970823 0 0 -0.072561 -0.132655 0 3.936079 0
65
+ C C17 1 0.28555297 0.86586927 0.20067832 1 0 -0.115378 0 3.6995 0 0 -0.136444 0 3.948325 0 0 -0.141301 0 3.968799 0 0 -0.073079 -0.133124 0 3.93413 0
66
+ C C18 1 0.58040060 0.86541282 0.70061297 1 0 -0.115258 0 3.701756 0 0 -0.136016 0 3.950425 0 0 -0.140879 0 3.970924 0 0 -0.072572 -0.132668 0 3.93618 0
67
+ C C19 1 0.71444449 0.13413046 0.79932185 1 0 -0.115264 0 3.699588 0 0 -0.136337 0 3.948398 0 0 -0.141194 0 3.968874 0 0 -0.07303 -0.133017 0 3.9342 0
68
+ C C20 1 0.11241592 0.23180727 0.52521806 1 0 0.710493 0 3.900059 0 0 0.660146 0 4.197795 0 0 0.696631 0 4.192669 0 0 0.226643 0.636078 0 4.204119 0
69
+ C C21 1 0.88068924 0.76832894 0.97496059 1 0 0.708693 0 3.900613 0 0 0.659755 0 4.19846 0 0 0.696197 0 4.193401 0 0 0.226846 0.63569 0 4.20477 0
70
+ C C22 1 0.88758882 0.76818996 0.47478331 1 0 0.710339 0 3.900257 0 0 0.660005 0 4.197952 0 0 0.696489 0 4.192829 0 0 0.22661 0.63594 0 4.204276 0
71
+ C C23 1 0.11931125 0.23167045 0.02504264 1 0 0.708792 0 3.900353 0 0 0.659818 0 4.19831 0 0 0.696257 0 4.193253 0 0 0.226844 0.635754 0 4.204617 0
72
+ C C24 1 0.17107736 0.44433503 0.49398107 1 0 0.094514 0 3.704368 0 0 0.054388 0 3.94559 0 0 0.063108 0 3.962867 0 0 0.048236 0.048643 0 3.93389 0
73
+ C C25 1 0.72646955 0.55583497 0.00621945 1 0 0.09321 0 3.70449 0 0 0.053406 0 3.946058 0 0 0.062256 0 3.963092 0 0 0.048262 0.04766 0 3.934456 0
74
+ C C26 1 0.82892324 0.55566458 0.50601848 1 0 0.094438 0 3.704368 0 0 0.054314 0 3.94561 0 0 0.063041 0 3.962875 0 0 0.048203 0.048569 0 3.933915 0
75
+ C C27 1 0.27353273 0.44416373 0.99378010 1 0 0.093162 0 3.704432 0 0 0.053373 0 3.946035 0 0 0.062242 0 3.963064 0 0 0.048219 0.047619 0 3.93444 0
76
+ C C28 1 0.38431680 0.61398477 0.55188952 1 0 0.137941 0 3.656669 0 0 0.104091 0 3.900676 0 0 0.112909 0 3.918664 0 0 0.053354 0.098479 0 3.888248 0
77
+ C C29 1 0.76982975 0.38603012 0.94823310 1 0 0.137307 0 3.656342 0 0 0.104026 0 3.899558 0 0 0.112787 0 3.917608 0 0 0.053111 0.098451 0 3.887087 0
78
+ C C30 1 0.61568106 0.38601575 0.44811004 1 0 0.137928 0 3.656733 0 0 0.104095 0 3.900735 0 0 0.112913 0 3.918725 0 0 0.053316 0.098488 0 3.888291 0
79
+ C C31 1 0.23016810 0.61396823 0.05176461 1 0 0.13721 0 3.656418 0 0 0.103939 0 3.899634 0 0 0.1127 0 3.917687 0 0 0.053081 0.098364 0 3.887166 0
80
+ C C32 1 0.42983001 0.54291527 0.59861769 1 0 -0.120255 0 3.744205 0 0 -0.13038 0 3.994073 0 0 -0.139491 0 4.018434 0 0 -0.081678 -0.124646 0 3.977781 0
81
+ C C33 1 0.88647616 0.45700408 0.90151939 1 0 -0.121047 0 3.744767 0 0 -0.130683 0 3.994564 0 0 -0.139844 0 4.018923 0 0 -0.082281 -0.124918 0 3.978256 0
82
+ C C34 1 0.57017262 0.45708627 0.40138248 1 0 -0.120252 0 3.744225 0 0 -0.130393 0 3.994093 0 0 -0.139504 0 4.018456 0 0 -0.081703 -0.124658 0 3.977792 0
83
+ C C35 1 0.11352545 0.54299541 0.09847954 1 0 -0.120971 0 3.744634 0 0 -0.130617 0 3.994421 0 0 -0.139781 0 4.018788 0 0 -0.082248 -0.124851 0 3.978107 0
84
+ C C36 1 0.34380071 0.41694251 0.59045101 1 0 -0.008183 0 3.66796 0 0 -0.035006 0 3.908446 0 0 -0.029106 0 3.924007 0 0 -0.053078 -0.038355 0 3.897238 0
85
+ C C37 1 0.92649400 0.58299454 0.90969115 1 0 -0.007275 0 3.667209 0 0 -0.034086 0 3.907574 0 0 -0.02823 0 3.923179 0 0 -0.052148 -0.037406 0 3.896367 0
86
+ C C38 1 0.65620242 0.58305790 0.40954793 1 0 -0.008212 0 3.667929 0 0 -0.035033 0 3.908382 0 0 -0.029137 0 3.923949 0 0 -0.053077 -0.038386 0 3.897182 0
87
+ C C39 1 0.07350514 0.41700428 0.09030901 1 0 -0.007346 0 3.667192 0 0 -0.034098 0 3.907568 0 0 -0.028239 0 3.92317 0 0 -0.052149 -0.037414 0 3.896346 0
88
+ C C40 1 0.29704092 0.25833380 0.21134234 1 0 0.117798 0 3.702101 0 0 0.088485 0 3.944969 0 0 0.0952 0 3.963157 0 0 0.044252 0.084086 0 3.932379 0
89
+ C C41 1 0.03942010 0.74217289 0.28879081 1 0 0.118797 0 3.701547 0 0 0.089329 0 3.944448 0 0 0.096072 0 3.962596 0 0 0.045087 0.084898 0 3.931886 0
90
+ C C42 1 0.70296103 0.74166638 0.78865538 1 0 0.117804 0 3.702251 0 0 0.088503 0 3.945108 0 0 0.095215 0 3.963284 0 0 0.044267 0.084106 0 3.932514 0
91
+ C C43 1 0.96058006 0.25782797 0.71121059 1 0 0.11884 0 3.701411 0 0 0.089375 0 3.944332 0 0 0.096121 0 3.96248 0 0 0.045092 0.084914 0 3.931771 0
92
+ C C44 1 0.53465678 0.06989331 0.51127951 1 0 0.55925 0 3.949936 0 0 0.510569 0 4.253693 0 0 0.540961 0 4.252944 0 0 0.198958 0.489211 0 4.26111 0
93
+ C C45 1 0.46483462 0.93007941 0.98869542 1 0 0.559054 0 3.949113 0 0 0.511722 0 4.252263 0 0 0.542122 0 4.251449 0 0 0.199533 0.490381 0 4.259682 0
94
+ C C46 1 0.46534919 0.93011277 0.48872069 1 0 0.559084 0 3.950102 0 0 0.510419 0 4.253837 0 0 0.540816 0 4.253088 0 0 0.198849 0.489063 0 4.261253 0
95
+ C C47 1 0.53516196 0.06991214 0.01130470 1 0 0.558861 0 3.949064 0 0 0.511409 0 4.252394 0 0 0.541777 0 4.251625 0 0 0.199404 0.490066 0 4.259814 0
96
+ C C48 1 0.49892253 0.19929278 0.23745029 1 0 0.114443 0 3.665604 0 0 0.084196 0 3.910038 0 0 0.089999 0 3.928746 0 0 0.04623 0.080388 0 3.897139 0
97
+ C C49 1 0.30022348 0.80109685 0.26257608 1 0 0.11498 0 3.666667 0 0 0.085264 0 3.911246 0 0 0.091167 0 3.929977 0 0 0.046362 0.081396 0 3.898303 0
98
+ C C50 1 0.50107762 0.80070592 0.76254926 1 0 0.114432 0 3.665666 0 0 0.084205 0 3.910072 0 0 0.090006 0 3.928784 0 0 0.046229 0.080395 0 3.89718 0
99
+ C C51 1 0.69977475 0.19890015 0.73742406 1 0 0.114911 0 3.666853 0 0 0.085227 0 3.911411 0 0 0.091126 0 3.930153 0 0 0.046339 0.081358 0 3.898465 0
100
+ C C52 1 0.20978361 0.19384154 0.27117353 1 0 -0.10406 0 3.670744 0 0 -0.124196 0 3.911003 0 0 -0.128341 0 3.928914 0 0 -0.069814 -0.12128 0 3.898196 0
101
+ C C53 1 0.01662924 0.80673266 0.22900106 1 0 -0.106051 0 3.670613 0 0 -0.125166 0 3.910873 0 0 -0.129337 0 3.9288 0 0 -0.070803 -0.122239 0 3.898077 0
102
+ C C54 1 0.79021780 0.80616182 0.72882665 1 0 -0.104042 0 3.670891 0 0 -0.124136 0 3.911159 0 0 -0.128284 0 3.929077 0 0 -0.06981 -0.121219 0 3.898349 0
103
+ C C55 1 0.98336991 0.19326832 0.77100095 1 0 -0.105898 0 3.670562 0 0 -0.125033 0 3.910837 0 0 -0.129206 0 3.928767 0 0 -0.070776 -0.12211 0 3.898052 0
104
+ C C56 1 0.20798309 0.92909589 0.74412544 1 0 0.546538 0 3.964629 0 0 0.502466 0 4.275749 0 0 0.531883 0 4.275754 0 0 0.19932 0.482095 0 4.282317 0
105
+ C C57 1 0.27890755 0.07054557 0.75574337 1 0 0.547623 0 3.963687 0 0 0.503466 0 4.274974 0 0 0.532879 0 4.274987 0 0 0.200435 0.483093 0 4.28154 0
106
+ C C58 1 0.79201551 0.07090610 0.25587229 1 0 0.546736 0 3.964385 0 0 0.502555 0 4.27569 0 0 0.531973 0 4.275693 0 0 0.199389 0.482182 0 4.282261 0
107
+ C C59 1 0.72109073 0.92946006 0.24425438 1 0 0.547445 0 3.9639 0 0 0.503323 0 4.275174 0 0 0.532733 0 4.275191 0 0 0.200245 0.482951 0 4.281739 0
108
+ H H60 1 0.47283803 0.08766268 0.33393208 1 0 0.123039 0 0.939483 0 0 0.131824 0 1.000531 0 0 0.134854 0 0.999792 0 0 0.117243 0.129673 0 1.000998 0
109
+ H H61 1 0.38569367 0.91276230 0.16614056 1 0 0.122321 0 0.940323 0 0 0.131493 0 1.001124 0 0 0.134501 0 1.000407 0 0 0.1175 0.12936 0 1.00159 0
110
+ H H62 1 0.52715893 0.91233819 0.66606932 1 0 0.123063 0 0.939446 0 0 0.131843 0 1.0005 0 0 0.134875 0 0.99976 0 0 0.117262 0.129691 0 1.000965 0
111
+ H H63 1 0.61430642 0.08723628 0.83385837 1 0 0.12229 0 0.940392 0 0 0.131453 0 1.001215 0 0 0.134462 0 1.000497 0 0 0.117482 0.129319 0 1.001682 0
112
+ H H64 1 0.06843810 0.40645646 0.45211102 1 0 0.094999 0 0.929786 0 0 0.103218 0 0.993849 0 0 0.106963 0 0.989222 0 0 0.123204 0.100574 0 0.99698 0
113
+ H H65 1 0.66171524 0.59377824 0.04809520 1 0 0.095254 0 0.930265 0 0 0.1039 0 0.99374 0 0 0.10752 0 0.989311 0 0 0.123191 0.101301 0 0.996768 0
114
+ H H66 1 0.93156137 0.59354088 0.54789097 1 0 0.095004 0 0.92975 0 0 0.103214 0 0.993825 0 0 0.106958 0 0.989198 0 0 0.123183 0.100574 0 0.996946 0
115
+ H H67 1 0.33828361 0.40621785 0.95190495 1 0 0.095241 0 0.930261 0 0 0.103895 0 0.993741 0 0 0.107506 0 0.989317 0 0 0.123186 0.101303 0 0.996766 0
116
+ H H68 1 0.44967284 0.71232259 0.55483696 1 0 0.097692 0 0.938347 0 0 0.105674 0 1.001245 0 0 0.1083 0 0.998745 0 0 0.122637 0.10384 0 1.002785 0
117
+ H H69 1 0.73676606 0.28767872 0.94526752 1 0 0.09819 0 0.937831 0 0 0.106177 0 1.000488 0 0 0.108813 0 0.998015 0 0 0.122717 0.104303 0 1.002086 0
118
+ H H70 1 0.55032591 0.28767759 0.44516076 1 0 0.097681 0 0.93837 0 0 0.105659 0 1.001269 0 0 0.108285 0 0.998769 0 0 0.122629 0.10382 0 1.002806 0
119
+ H H71 1 0.26323380 0.71231941 0.05472896 1 0 0.09823 0 0.937835 0 0 0.106217 0 1.000487 0 0 0.108854 0 0.998016 0 0 0.122717 0.104344 0 1.002088 0
120
+ H H72 1 0.53335666 0.58657839 0.63960584 1 0 0.099818 0 0.962003 0 0 0.110077 0 1.020347 0 0 0.111914 0 1.022611 0 0 0.105763 0.108756 0 1.018975 0
121
+ H H73 1 0.94627525 0.41327087 0.86052747 1 0 0.100099 0 0.961911 0 0 0.109854 0 1.020653 0 0 0.111745 0 1.022862 0 0 0.106005 0.108518 0 1.019291 0
122
+ H H74 1 0.46664734 0.41342588 0.36039435 1 0 0.099828 0 0.962003 0 0 0.110096 0 1.020334 0 0 0.111933 0 1.022598 0 0 0.105788 0.108772 0 1.018962 0
123
+ H H75 1 0.05372514 0.58673045 0.13947148 1 0 0.100088 0 0.961851 0 0 0.109845 0 1.020602 0 0 0.111736 0 1.022809 0 0 0.105992 0.108506 0 1.01924 0
124
+ H H76 1 0.37673974 0.35592003 0.62320960 1 0 0.126851 0 0.911635 0 0 0.13808 0 0.966724 0 0 0.142343 0 0.962009 0 0 0.123824 0.134965 0 0.96999 0
125
+ H H77 1 0.02028431 0.64396177 0.87684428 1 0 0.12631 0 0.91283 0 0 0.138304 0 0.967023 0 0 0.142598 0 0.96226 0 0 0.123619 0.135172 0 0.970311 0
126
+ H H78 1 0.62326155 0.64408095 0.37679240 1 0 0.126856 0 0.911647 0 0 0.138093 0 0.966716 0 0 0.142357 0 0.962002 0 0 0.123835 0.134982 0 0.969985 0
127
+ H H79 1 0.97971484 0.35603921 0.12315772 1 0 0.126305 0 0.912844 0 0 0.138286 0 0.967047 0 0 0.14258 0 0.962283 0 0 0.123603 0.13515 0 0.97033 0
128
+ H H80 1 0.25267126 0.30956957 0.17554046 1 0 0.069596 0 0.960166 0 0 0.082479 0 1.020007 0 0 0.083728 0 1.019377 0 0 0.114656 0.08154 0 1.020438 0
129
+ H H81 1 0.94386252 0.69096333 0.32461261 1 0 0.06935 0 0.959659 0 0 0.082202 0 1.019654 0 0 0.083456 0 1.018996 0 0 0.114424 0.081281 0 1.020084 0
130
+ H H82 1 0.74732866 0.69042867 0.82445664 1 0 0.069576 0 0.960196 0 0 0.082451 0 1.020052 0 0 0.083709 0 1.019404 0 0 0.114634 0.081514 0 1.020479 0
131
+ H H83 1 0.05613709 0.30903856 0.67538940 1 0 0.069281 0 0.959739 0 0 0.082143 0 1.019727 0 0 0.083399 0 1.019065 0 0 0.114426 0.081254 0 1.020127 0
132
+ H H84 1 0.61310262 0.20228408 0.22131858 1 0 0.098055 0 0.936564 0 0 0.1089 0 0.995053 0 0 0.111755 0 0.992385 0 0 0.1225 0.106888 0 0.996799 0
133
+ H H85 1 0.41138045 0.79800430 0.27863965 1 0 0.097533 0 0.937794 0 0 0.107867 0 0.996874 0 0 0.110623 0 0.994297 0 0 0.12225 0.105921 0 0.998562 0
134
+ H H86 1 0.38689713 0.79771383 0.77868158 1 0 0.098084 0 0.936517 0 0 0.108906 0 0.995038 0 0 0.111761 0 0.992369 0 0 0.122509 0.106898 0 0.996788 0
135
+ H H87 1 0.58861934 0.20199157 0.72135927 1 0 0.097534 0 0.937819 0 0 0.107856 0 0.996909 0 0 0.110611 0 0.994331 0 0 0.122244 0.105908 0 0.998596 0
136
+ H H88 1 0.09471306 0.19258196 0.28225886 1 0 0.133141 0 0.943879 0 0 0.143689 0 0.999555 0 0 0.147507 0 0.997179 0 0 0.120777 0.141079 0 1.00092 0
137
+ H H89 1 0.90287682 0.80808573 0.21799240 1 0 0.13412 0 0.943118 0 0 0.143973 0 0.999521 0 0 0.147771 0 0.997186 0 0 0.121199 0.141369 0 1.000883 0
138
+ H H90 1 0.90528610 0.80742117 0.71774010 1 0 0.133107 0 0.943943 0 0 0.14364 0 0.999631 0 0 0.147454 0 0.997263 0 0 0.120761 0.141029 0 1.000992 0
139
+ H H91 1 0.09712121 0.19191513 0.78200899 1 0 0.134022 0 0.943199 0 0 0.143891 0 0.999587 0 0 0.147688 0 0.997255 0 0 0.121186 0.141287 0 1.000949 0
140
+ N N92 1 0.25785587 0.56537870 0.49954247 1 0 -0.29607 0 3.36848 0 0 -0.202512 0 3.647274 0 0 -0.223353 0 3.663918 0 0 -0.347158 -0.188428 0 3.635308 0
141
+ N N93 1 0.69204783 0.43473752 0.00058648 1 0 -0.295604 0 3.368447 0 0 -0.202121 0 3.646932 0 0 -0.222924 0 3.663553 0 0 -0.346833 -0.188076 0 3.634983 0
142
+ N N94 1 0.74214187 0.43462159 0.50045586 1 0 -0.295986 0 3.368379 0 0 -0.20245 0 3.64716 0 0 -0.223295 0 3.663811 0 0 -0.347039 -0.188367 0 3.635192 0
143
+ N N95 1 0.30795108 0.56526084 0.99941123 1 0 -0.295559 0 3.368489 0 0 -0.202085 0 3.646963 0 0 -0.222892 0 3.663584 0 0 -0.346808 -0.188045 0 3.635029 0
144
+ N N96 1 0.43785367 0.25927792 0.19297874 1 0 -0.29748 0 3.374752 0 0 -0.207854 0 3.661078 0 0 -0.225915 0 3.675887 0 0 -0.34967 -0.195501 0 3.650337 0
145
+ N N97 1 0.17924091 0.74110189 0.30706558 1 0 -0.2975 0 3.374039 0 0 -0.207987 0 3.660153 0 0 -0.226067 0 3.674965 0 0 -0.349475 -0.195609 0 3.649403 0
146
+ N N98 1 0.56214744 0.74072055 0.80701958 1 0 -0.297501 0 3.374792 0 0 -0.207871 0 3.661091 0 0 -0.225931 0 3.675901 0 0 -0.349666 -0.195518 0 3.650356 0
147
+ N N99 1 0.82075784 0.25889829 0.69293704 1 0 -0.297468 0 3.374025 0 0 -0.207977 0 3.660137 0 0 -0.226059 0 3.674948 0 0 -0.349468 -0.195601 0 3.649403 0
148
+ O O100 1 0.03191095 0.03674405 0.37693707 1 0 -0.739276 0 2.124629 0 0 -0.699266 0 2.382345 0 0 -0.74088 0 2.371018 0 0 -0.399468 -0.680636 0 2.38763 0
149
+ O O101 1 0.99542978 0.96362185 0.12325291 1 0 -0.737543 0 2.121353 0 0 -0.699216 0 2.381456 0 0 -0.740575 0 2.369949 0 0 -0.398744 -0.680673 0 2.386778 0
150
+ O O102 1 0.96808912 0.96326089 0.62306190 1 0 -0.739259 0 2.124714 0 0 -0.699214 0 2.382491 0 0 -0.74083 0 2.371159 0 0 -0.399409 -0.680578 0 2.387772 0
151
+ O O103 1 0.00456945 0.03638141 0.87675156 1 0 -0.737531 0 2.1213 0 0 -0.69922 0 2.381403 0 0 -0.740586 0 2.36988 0 0 -0.398741 -0.680676 0 2.386737 0
152
+ O O104 1 0.97552991 0.19820390 0.49451801 1 0 -0.710263 0 2.080489 0 0 -0.668822 0 2.342142 0 0 -0.707306 0 2.326135 0 0 -0.385657 -0.651135 0 2.350336 0
153
+ O O105 1 0.77765012 0.80214392 0.00579583 1 0 -0.70952 0 2.079012 0 0 -0.668864 0 2.342427 0 0 -0.707279 0 2.326451 0 0 -0.386791 -0.651221 0 2.350602 0
154
+ O O106 1 0.02447232 0.80179470 0.50548582 1 0 -0.710206 0 2.080611 0 0 -0.668757 0 2.342226 0 0 -0.707243 0 2.326229 0 0 -0.385626 -0.65107 0 2.350429 0
155
+ O O107 1 0.22235239 0.19785524 0.99420616 1 0 -0.709633 0 2.078959 0 0 -0.668923 0 2.342339 0 0 -0.707338 0 2.326361 0 0 -0.386833 -0.651283 0 2.350519 0
156
+ O O108 1 0.17633985 0.16352364 0.54561959 1 0 -0.717572 0 2.135603 0 0 -0.678417 0 2.396699 0 0 -0.718929 0 2.382675 0 0 -0.401726 -0.660796 0 2.404056 0
157
+ O O109 1 0.01279791 0.83635170 0.95434341 1 0 -0.715936 0 2.133337 0 0 -0.677482 0 2.396428 0 0 -0.717927 0 2.382367 0 0 -0.401111 -0.659884 0 2.403799 0
158
+ O O110 1 0.82367432 0.83648177 0.45438183 1 0 -0.717555 0 2.135597 0 0 -0.678397 0 2.396656 0 0 -0.718905 0 2.382634 0 0 -0.401779 -0.660782 0 2.404022 0
159
+ O O111 1 0.98720436 0.16364484 0.04565428 1 0 -0.715932 0 2.133276 0 0 -0.677434 0 2.396335 0 0 -0.717875 0 2.382272 0 0 -0.401081 -0.659838 0 2.403703 0
160
+ O O112 1 0.24064729 0.01104977 0.42594618 1 0 -0.704742 0 2.054287 0 0 -0.663139 0 2.301709 0 0 -0.701535 0 2.291045 0 0 -0.371012 -0.644489 0 2.306245 0
161
+ O O113 1 0.22956586 0.98906972 0.07394535 1 0 -0.70495 0 2.051229 0 0 -0.664305 0 2.299668 0 0 -0.702614 0 2.288969 0 0 -0.372169 -0.645744 0 2.304281 0
162
+ O O114 1 0.75934844 0.98895075 0.57405338 1 0 -0.704762 0 2.054261 0 0 -0.663126 0 2.301738 0 0 -0.701518 0 2.291066 0 0 -0.370995 -0.644478 0 2.306271 0
163
+ O O115 1 0.77043131 0.01092728 0.92605480 1 0 -0.704869 0 2.051299 0 0 -0.664203 0 2.299675 0 0 -0.70252 0 2.28896 0 0 -0.37208 -0.645636 0 2.304295 0
164
+ O O116 1 0.46176824 0.11643675 0.55937770 1 0 -0.654322 0 2.080642 0 0 -0.617917 0 2.336336 0 0 -0.652956 0 2.323144 0 0 -0.375686 -0.601372 0 2.34332 0
165
+ O O117 1 0.34558106 0.88355521 0.94047666 1 0 -0.655712 0 2.078118 0 0 -0.619988 0 2.335323 0 0 -0.654965 0 2.322052 0 0 -0.376937 -0.603494 0 2.342282 0
166
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167
+ O O119 1 0.65440976 0.11644191 0.05952410 1 0 -0.655583 0 2.078069 0 0 -0.619831 0 2.335329 0 0 -0.654798 0 2.322077 0 0 -0.376873 -0.603335 0 2.342281 0
168
+ O O120 1 0.66138283 0.12810919 0.47967744 1 0 -0.650335 0 2.136581 0 0 -0.596627 0 2.395702 0 0 -0.633339 0 2.382692 0 0 -0.376584 -0.578652 0 2.403116 0
169
+ O O121 1 0.53336924 0.87189667 0.02033073 1 0 -0.649471 0 2.136044 0 0 -0.596513 0 2.396804 0 0 -0.633145 0 2.383828 0 0 -0.376046 -0.578576 0 2.40417 0
170
+ O O122 1 0.33862576 0.87189360 0.52031968 1 0 -0.650302 0 2.136895 0 0 -0.596579 0 2.395992 0 0 -0.633295 0 2.38299 0 0 -0.376527 -0.578601 0 2.403403 0
171
+ O O123 1 0.46662540 0.12809954 0.97967003 1 0 -0.649473 0 2.135996 0 0 -0.596429 0 2.396734 0 0 -0.633055 0 2.383771 0 0 -0.376056 -0.578493 0 2.404102 0
172
+ O O124 1 0.19570334 0.87561190 0.67146710 1 0 -0.657054 0 2.033462 0 0 -0.623523 0 2.272787 0 0 -0.657314 0 2.257965 0 0 -0.394365 -0.608262 0 2.280047 0
173
+ O O125 1 0.32026295 0.12401852 0.82838980 1 0 -0.656918 0 2.030669 0 0 -0.624771 0 2.27197 0 0 -0.658475 0 2.257091 0 0 -0.39506 -0.609551 0 2.27923 0
174
+ O O126 1 0.80429501 0.12438748 0.32853122 1 0 -0.65714 0 2.033343 0 0 -0.623582 0 2.272745 0 0 -0.657365 0 2.257905 0 0 -0.394356 -0.608324 0 2.280002 0
175
+ O O127 1 0.67972913 0.87598325 0.17161160 1 0 -0.65683 0 2.030787 0 0 -0.624677 0 2.272064 0 0 -0.658376 0 2.257182 0 0 -0.39498 -0.60946 0 2.279328 0
176
+ O O128 1 0.16827546 0.87868173 0.80822750 1 0 -0.639342 0 2.052907 0 0 -0.605969 0 2.299237 0 0 -0.639288 0 2.286157 0 0 -0.375855 -0.590374 0 2.305868 0
177
+ O O129 1 0.28971777 0.12100722 0.69165892 1 0 -0.64057 0 2.054443 0 0 -0.605736 0 2.298783 0 0 -0.639101 0 2.285728 0 0 -0.375871 -0.590121 0 2.305434 0
178
+ O O130 1 0.83172172 0.12131743 0.19176960 1 0 -0.63936 0 2.052799 0 0 -0.605957 0 2.299196 0 0 -0.639285 0 2.286131 0 0 -0.37587 -0.590362 0 2.305825 0
179
+ O O131 1 0.71028187 0.87899261 0.30833696 1 0 -0.640557 0 2.054406 0 0 -0.605731 0 2.298736 0 0 -0.639096 0 2.285684 0 0 -0.375804 -0.590119 0 2.305388 0
180
+ Yb Yb132 1 0.19936776 0.99009553 0.56745235 1 0 2.174116 0 1.809973 0 0 2.111563 0 2.123853 0 0 2.254814 0 1.904433 0 0 1.580154 2.076948 0 2.151346 0
181
+ Yb Yb133 1 0.20922740 0.00963873 0.93241918 1 0 2.178409 0 1.79461 0 0 2.112322 0 2.122889 0 0 2.255103 0 1.904091 0 0 1.580384 2.078049 0 2.149853 0
182
+ Yb Yb134 1 0.80063831 0.00990862 0.43254722 1 0 2.174171 0 1.809838 0 0 2.111635 0 2.123707 0 0 2.254869 0 1.904312 0 0 1.580183 2.077054 0 2.151161 0
183
+ Yb Yb135 1 0.79077162 0.99035985 0.06757975 1 0 2.178379 0 1.794559 0 0 2.112321 0 2.122788 0 0 2.255099 0 1.903999 0 0 1.580399 2.078045 0 2.149745 0
qmof_database/relaxed_structures/qmof-2b2292f.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH6C9N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.37313625
5
+ _cell_length_b 11.16107100
6
+ _cell_length_c 15.09045644
7
+ _cell_angle_alpha 91.31148699
8
+ _cell_angle_beta 89.97280931
9
+ _cell_angle_gamma 106.60644569
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH6C9N3O4
12
+ _chemical_formula_sum 'Mn4 H24 C36 N12 O16'
13
+ _cell_volume 1028.33853569
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Mn Mn0 1 0.05453681 0.50978303 0.25355325 1 0.661572 1.04937 4.540282 2.508106 4.343
33
+ Mn Mn1 1 0.54492789 0.49058481 0.24649871 1 0.662965 1.051296 4.528943 2.510841 4.339
34
+ Mn Mn2 1 0.94547833 0.49023180 0.74643834 1 0.661657 1.049532 4.539984 2.508047 4.342
35
+ Mn Mn3 1 0.45507976 0.50941506 0.75349260 1 0.663014 1.051328 4.528618 2.510953 4.338
36
+ H H4 1 0.98861475 0.31700274 0.00180684 1 0.124574 0.132228 0.0004 0.977528 0.0
37
+ H H5 1 0.67124423 0.68297224 0.49838533 1 0.124403 0.13173 0.000422 0.977178 0.0
38
+ H H6 1 0.01139448 0.68298775 0.99819093 1 0.124545 0.132229 0.000402 0.977542 0.0
39
+ H H7 1 0.32872736 0.31700889 0.50161360 1 0.12445 0.13182 0.000424 0.977083 0.0
40
+ H H8 1 0.21197049 0.40879092 0.93945361 1 0.130905 0.149649 -0.0004 1.004012 0.001
41
+ H H9 1 0.80263903 0.59113131 0.56065102 1 0.130924 0.149749 -0.000398 1.004397 0.001
42
+ H H10 1 0.78803073 0.59120238 0.06054288 1 0.130922 0.149779 -0.000404 1.003952 0.001
43
+ H H11 1 0.19734216 0.40884703 0.43934189 1 0.130947 0.149799 -0.000402 1.004398 0.001
44
+ H H12 1 0.64957240 0.15338097 0.89091218 1 0.118598 0.128998 8.5e-05 1.016329 0.0
45
+ H H13 1 0.49617660 0.84647813 0.60892963 1 0.118685 0.130162 8.8e-05 1.015688 0.0
46
+ H H14 1 0.35042995 0.84661143 0.10907370 1 0.118469 0.12894 8.3e-05 1.016567 0.0
47
+ H H15 1 0.50377779 0.15351880 0.39109477 1 0.118659 0.129945 8.8e-05 1.015568 0.0
48
+ H H16 1 0.47888168 0.32531871 0.89462627 1 0.134149 0.111554 -0.000272 1.044751 0.0
49
+ H H17 1 0.15335308 0.67455115 0.60531825 1 0.134217 0.111866 -0.00027 1.043647 0.0
50
+ H H18 1 0.52112896 0.67467459 0.10536890 1 0.13424 0.111647 -0.000275 1.044669 0.0
51
+ H H19 1 0.84660969 0.32543744 0.39468744 1 0.134262 0.111856 -0.000274 1.043702 0.0
52
+ H H20 1 0.21074696 0.98462199 0.10430083 1 0.11792 0.135338 0.00018 1.042986 0.0
53
+ H H21 1 0.22608003 0.01540648 0.39583403 1 0.117873 0.135446 0.000183 1.042261 0.0
54
+ H H22 1 0.78925605 0.01535919 0.89568351 1 0.117889 0.135223 0.00018 1.043042 0.0
55
+ H H23 1 0.77388608 0.98460448 0.60419196 1 0.117819 0.135447 0.000183 1.042337 0.0
56
+ H H24 1 0.05248298 0.16076418 0.09604549 1 0.133385 0.120977 0.000384 1.019536 0.0
57
+ H H25 1 0.89143009 0.83937072 0.40428571 1 0.133144 0.120049 0.000384 1.020666 0.0
58
+ H H26 1 0.94753160 0.83922445 0.90394827 1 0.13338 0.120983 0.000385 1.019592 0.0
59
+ H H27 1 0.10855491 0.16063095 0.59572354 1 0.133082 0.119995 0.000385 1.02072 0.0
60
+ C C28 1 0.24635885 0.43879174 0.08152487 1 0.228513 0.623677 0.022407 4.139228 0.02
61
+ C C29 1 0.80749876 0.56137158 0.41856787 1 0.227895 0.62231 0.022364 4.139868 0.02
62
+ C C30 1 0.75365336 0.56120155 0.91847229 1 0.228443 0.623675 0.022411 4.139434 0.02
63
+ C C31 1 0.19251170 0.43863390 0.58142222 1 0.227816 0.622262 0.022373 4.140142 0.02
64
+ C C32 1 0.16710262 0.35364725 0.99926398 1 -0.052334 -0.250483 0.002415 3.824365 0.0
65
+ C C33 1 0.81308366 0.64635219 0.50088331 1 -0.05217 -0.249826 0.002483 3.822611 0.0
66
+ C C34 1 0.83290207 0.64634044 0.00073174 1 -0.052347 -0.250601 0.00242 3.824442 0.0
67
+ C C35 1 0.18690565 0.35363924 0.49911316 1 -0.052263 -0.249956 0.002488 3.822606 0.0
68
+ C C36 1 0.19804042 0.25559526 0.29006037 1 0.292923 0.579945 0.047052 4.328318 0.042
69
+ C C37 1 0.94297009 0.74480896 0.21024082 1 0.29273 0.578663 0.047064 4.330961 0.042
70
+ C C38 1 0.80196025 0.74440637 0.70996080 1 0.292681 0.579818 0.047078 4.328642 0.042
71
+ C C39 1 0.05705142 0.25522174 0.78975769 1 0.292539 0.578555 0.047089 4.331639 0.042
72
+ C C40 1 0.44977540 0.05143771 0.99861321 1 0.028824 0.117603 0.025225 3.932187 0.018
73
+ C C41 1 0.39830176 0.94853354 0.50139837 1 0.02887 0.117973 0.02528 3.932203 0.018
74
+ C C42 1 0.55023779 0.94854814 0.00137387 1 0.028839 0.117663 0.025215 3.932752 0.018
75
+ C C43 1 0.60166295 0.05147462 0.49862558 1 0.028987 0.118085 0.025269 3.932003 0.018
76
+ C C44 1 0.52061857 0.15013201 0.93895221 1 -0.061985 -0.137517 0.006633 3.881955 0.003
77
+ C C45 1 0.37041620 0.84976849 0.56099211 1 -0.062251 -0.139892 0.00671 3.883354 0.003
78
+ C C46 1 0.47938895 0.84986132 0.06103500 1 -0.06197 -0.137726 0.006638 3.8826 0.003
79
+ C C47 1 0.62953977 0.15022846 0.43902832 1 -0.062106 -0.139212 0.006711 3.882543 0.003
80
+ C C48 1 0.42708399 0.24739081 0.93932379 1 0.069251 0.054141 0.013376 3.817862 0.008
81
+ C C49 1 0.17952286 0.75252612 0.56067984 1 0.069827 0.055758 0.013369 3.816494 0.008
82
+ C C50 1 0.57292305 0.75260157 0.06066805 1 0.069285 0.054338 0.01337 3.817772 0.008
83
+ C C51 1 0.82044067 0.24746712 0.43933190 1 0.069607 0.055503 0.013367 3.816557 0.008
84
+ C C52 1 0.27743554 0.05620088 0.05599658 1 -0.065803 -0.148845 0.006451 3.917652 0.003
85
+ C C53 1 0.22114660 0.94382568 0.44412410 1 -0.065549 -0.1486 0.006417 3.917674 0.003
86
+ C C54 1 0.72257576 0.94379058 0.94399060 1 -0.065604 -0.148379 0.00645 3.917845 0.003
87
+ C C55 1 0.77882142 0.05617968 0.55589847 1 -0.06541 -0.148675 0.006422 3.917675 0.003
88
+ C C56 1 0.46900939 0.73001171 0.30804513 1 0.300602 0.60278 0.048374 4.290274 0.043
89
+ C C57 1 0.73883534 0.27039955 0.19194202 1 0.300901 0.603326 0.048361 4.291047 0.043
90
+ C C58 1 0.53099867 0.26999839 0.69195897 1 0.300611 0.602859 0.048392 4.290143 0.043
91
+ C C59 1 0.26119160 0.72961064 0.80803888 1 0.300902 0.603153 0.048368 4.291049 0.043
92
+ C C60 1 0.18694419 0.15409139 0.05330081 1 0.064749 0.043085 0.013828 3.823597 0.009
93
+ C C61 1 0.03262581 0.84597535 0.44691684 1 0.064271 0.043304 0.01379 3.825498 0.009
94
+ C C62 1 0.81306896 0.84590380 0.94669108 1 0.064608 0.042863 0.013825 3.823635 0.009
95
+ C C63 1 0.96734772 0.15402536 0.55309901 1 0.064232 0.043403 0.013784 3.825355 0.009
96
+ N N64 1 0.22008615 0.36517948 0.27812225 1 -0.462027 -0.751937 0.0671 3.318277 0.018
97
+ N N65 1 0.85534874 0.63514216 0.22190963 1 -0.462324 -0.751202 0.067078 3.318732 0.018
98
+ N N66 1 0.77991036 0.63481381 0.72187755 1 -0.461966 -0.751854 0.067105 3.318313 0.018
99
+ N N67 1 0.14467201 0.36488389 0.77808084 1 -0.462335 -0.751174 0.067086 3.319067 0.018
100
+ N N68 1 0.37480166 0.63951954 0.26306919 1 -0.467221 -0.754492 0.061216 3.300045 0.012
101
+ N N69 1 0.73488868 0.36080982 0.23697068 1 -0.467011 -0.754279 0.061172 3.301011 0.012
102
+ N N70 1 0.62522178 0.36049621 0.73692574 1 -0.467273 -0.754579 0.061249 3.299947 0.012
103
+ N N71 1 0.26513762 0.63920222 0.76301622 1 -0.466989 -0.754157 0.061192 3.301109 0.012
104
+ N N72 1 0.26142655 0.24847741 0.99554924 1 -0.207742 0.12264 0.020814 3.757777 0.022
105
+ N N73 1 0.01266586 0.75154017 0.50461284 1 -0.207845 0.121329 0.020767 3.757344 0.022
106
+ N N74 1 0.73858519 0.75151496 0.00444657 1 -0.207771 0.122427 0.020817 3.757607 0.022
107
+ N N75 1 0.98730913 0.24845402 0.49539560 1 -0.207678 0.121232 0.020768 3.757325 0.022
108
+ O O76 1 0.56870225 0.81980513 0.35155429 1 -0.244151 -0.418888 0.027263 2.222576 0.029
109
+ O O77 1 0.74901214 0.18069840 0.14839440 1 -0.244996 -0.420112 0.02722 2.222886 0.029
110
+ O O78 1 0.43128728 0.18019933 0.64846163 1 -0.2441 -0.418912 0.027273 2.222667 0.029
111
+ O O79 1 0.25101321 0.81932115 0.85158336 1 -0.245014 -0.42006 0.027224 2.222632 0.029
112
+ O O80 1 0.17876562 0.14709450 0.30331586 1 -0.246402 -0.413204 0.028499 2.206234 0.03
113
+ O O81 1 0.03231920 0.85339384 0.19728622 1 -0.24591 -0.412276 0.028531 2.207367 0.031
114
+ O O82 1 0.82123797 0.85290986 0.69672922 1 -0.246165 -0.41307 0.028514 2.20653 0.03
115
+ O O83 1 0.96769962 0.14663777 0.80272026 1 -0.245702 -0.412167 0.028543 2.207766 0.031
116
+ O O84 1 0.43950010 0.45099828 0.10953875 1 -0.302973 -0.560757 0.039963 2.300052 0.025
117
+ O O85 1 0.98850863 0.54911683 0.39064812 1 -0.302498 -0.559925 0.040133 2.29805 0.025
118
+ O O86 1 0.56051167 0.54898473 0.89045888 1 -0.302914 -0.560689 0.039985 2.299943 0.025
119
+ O O87 1 0.01150932 0.45090361 0.60934159 1 -0.302444 -0.5599 0.04016 2.298154 0.025
120
+ O O88 1 0.10760125 0.48899474 0.11339736 1 -0.295881 -0.536909 0.034436 2.285671 0.021
121
+ O O89 1 0.61862543 0.51135770 0.38654023 1 -0.29579 -0.536051 0.034364 2.287878 0.021
122
+ O O90 1 0.89242129 0.51100979 0.88659669 1 -0.295828 -0.536901 0.034465 2.285917 0.021
123
+ O O91 1 0.38139071 0.48864031 0.61344642 1 -0.295814 -0.536098 0.034395 2.287951 0.021
qmof_database/relaxed_structures/qmof-2eac1e9.cif ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3Si2H30(C16O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.24271217
5
+ _cell_length_b 12.22923299
6
+ _cell_length_c 14.28829544
7
+ _cell_angle_alpha 112.80562030
8
+ _cell_angle_beta 97.17571295
9
+ _cell_angle_gamma 103.65673797
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3Si2H30(C16O5)2
12
+ _chemical_formula_sum 'Zn3 Si2 H30 C32 O10'
13
+ _cell_volume 948.16649880
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.50000755 0.50000386 0.00000059 1 0 1.221195 0 1.800294 0 0 1.079086 0 2.258108 0 0 1.123833 0 2.195683 0 0 0.668188 1.047568 0 2.301132 0
49
+ Zn Zn1 1 0.94674016 0.44423296 0.88271717 1 0 1.192153 0 1.703268 0 0 1.023717 0 2.176067 0 0 1.074141 0 2.109397 0 0 0.678357 0.987846 0 2.222531 0
50
+ Zn Zn2 1 0.05327238 0.55577257 0.11727331 1 0 1.192212 0 1.703132 0 0 1.023741 0 2.175994 0 0 1.074165 0 2.109327 0 0 0.678393 0.987873 0 2.222456 0
51
+ Si Si3 1 0.26954026 0.76112548 0.51550695 1 0 0.992276 0 3.420227 0 0 0.872828 0 3.806724 0 0 0.893406 0 3.800847 0 0 0.12673 0.858487 0 3.810619 0
52
+ Si Si4 1 0.73044690 0.23887949 0.48449993 1 0 0.9922 0 3.420156 0 0 0.872744 0 3.806697 0 0 0.893315 0 3.800849 0 0 0.12674 0.858407 0 3.810579 0
53
+ H H5 1 0.72995922 0.34957404 0.99286181 1 0 0.427826 0 0.832534 0 0 0.411772 0 0.881527 0 0 0.420597 0 0.869784 0 0 0.31332 0.405328 0 0.888261 0
54
+ H H6 1 0.27005327 0.65043421 0.00712395 1 0 0.427922 0 0.832564 0 0 0.41187 0 0.881528 0 0 0.420703 0 0.869674 0 0 0.313356 0.405428 0 0.888253 0
55
+ H H7 1 0.15815905 0.73944563 0.70252488 1 0 0.080215 0 0.954884 0 0 0.093201 0 1.012807 0 0 0.095555 0 1.012806 0 0 0.100192 0.091507 0 1.012914 0
56
+ H H8 1 0.84184914 0.26055527 0.29747432 1 0 0.08018 0 0.954785 0 0 0.093135 0 1.012744 0 0 0.095489 0 1.012746 0 0 0.100165 0.091447 0 1.012843 0
57
+ H H9 1 0.29317663 0.64807623 0.81621436 1 0 0.094227 0 0.953756 0 0 0.103423 0 1.015967 0 0 0.107171 0 1.012905 0 0 0.100351 0.100664 0 1.018326 0
58
+ H H10 1 0.70681697 0.35191411 0.18377631 1 0 0.094219 0 0.953664 0 0 0.103468 0 1.015835 0 0 0.107219 0 1.012768 0 0 0.100338 0.10071 0 1.0182 0
59
+ H H11 1 0.80020606 0.56634832 0.64574270 1 0 0.093619 0 0.967522 0 0 0.104491 0 1.031499 0 0 0.107112 0 1.030499 0 0 0.103859 0.102589 0 1.032292 0
60
+ H H12 1 0.19980186 0.43365161 0.35425197 1 0 0.093631 0 0.967711 0 0 0.104546 0 1.03163 0 0 0.107167 0 1.03063 0 0 0.103903 0.102645 0 1.032419 0
61
+ H H13 1 0.65838252 0.65183642 0.52791783 1 0 0.072809 0 0.997591 0 0 0.08602 0 1.06045 0 0 0.087913 0 1.061015 0 0 0.096553 0.084645 0 1.06013 0
62
+ H H14 1 0.34162454 0.34817177 0.47207946 1 0 0.072627 0 0.997696 0 0 0.085946 0 1.060443 0 0 0.08787 0 1.060981 0 0 0.096521 0.084573 0 1.060116 0
63
+ H H15 1 0.89862882 0.88226893 0.52076223 1 0 0.071576 0 1.000042 0 0 0.083636 0 1.064271 0 0 0.085545 0 1.06479 0 0 0.096284 0.082272 0 1.063987 0
64
+ H H16 1 0.10134794 0.11771930 0.47925399 1 0 0.071597 0 0.999948 0 0 0.083604 0 1.064221 0 0 0.085513 0 1.06474 0 0 0.096268 0.08224 0 1.063939 0
65
+ H H17 1 0.85799369 0.08052211 0.64416551 1 0 0.093699 0 0.964137 0 0 0.104325 0 1.028441 0 0 0.107048 0 1.027282 0 0 0.103831 0.102353 0 1.029353 0
66
+ H H18 1 0.14197036 0.91946399 0.35585691 1 0 0.09349 0 0.964424 0 0 0.104235 0 1.028604 0 0 0.106958 0 1.027444 0 0 0.103864 0.102267 0 1.029512 0
67
+ H H19 1 0.51188201 0.16545815 0.83995308 1 0 0.087529 0 0.956498 0 0 0.097635 0 1.018111 0 0 0.101348 0 1.015101 0 0 0.098333 0.09493 0 1.020398 0
68
+ H H20 1 0.48811103 0.83453697 0.16006570 1 0 0.087494 0 0.956538 0 0 0.097684 0 1.01807 0 0 0.101369 0 1.015089 0 0 0.098359 0.094977 0 1.020358 0
69
+ H H21 1 0.55645057 0.96894246 0.71616757 1 0 0.081362 0 0.95223 0 0 0.093706 0 1.01029 0 0 0.096065 0 1.010342 0 0 0.100435 0.092009 0 1.010351 0
70
+ H H22 1 0.44354702 0.03105998 0.28383216 1 0 0.081239 0 0.952262 0 0 0.093618 0 1.010304 0 0 0.095979 0 1.010358 0 0 0.100405 0.091912 0 1.010362 0
71
+ H H23 1 0.54043670 0.72161657 0.40109970 1 0 0.150094 0 0.979639 0 0 0.168038 0 1.039438 0 0 0.169821 0 1.040041 0 0 0.091147 0.166775 0 1.038993 0
72
+ H H24 1 0.45955510 0.27839029 0.59889759 1 0 0.150033 0 0.979628 0 0 0.168001 0 1.039412 0 0 0.169782 0 1.040017 0 0 0.091131 0.166741 0 1.038961 0
73
+ H H25 1 0.58439745 0.88527511 0.46812025 1 0 0.152167 0 0.986318 0 0 0.171762 0 1.042752 0 0 0.173132 0 1.04458 0 0 0.090533 0.170755 0 1.041509 0
74
+ H H26 1 0.41559770 0.11473553 0.53188057 1 0 0.152199 0 0.986393 0 0 0.171808 0 1.042791 0 0 0.173175 0 1.044622 0 0 0.090557 0.1708 0 1.041549 0
75
+ H H27 1 0.34801899 0.78885841 0.36049599 1 0 0.15939 0 0.985245 0 0 0.176904 0 1.045719 0 0 0.179244 0 1.045732 0 0 0.093119 0.175189 0 1.045797 0
76
+ H H28 1 0.65196754 0.21115107 0.63950321 1 0 0.159422 0 0.985256 0 0 0.176911 0 1.045731 0 0 0.179249 0 1.045745 0 0 0.093124 0.175195 0 1.045812 0
77
+ H H29 1 0.02872288 0.57622215 0.35781902 1 0 0.159553 0 0.985031 0 0 0.176771 0 1.045844 0 0 0.179006 0 1.046053 0 0 0.09288 0.175145 0 1.045762 0
78
+ H H30 1 0.97129331 0.42379083 0.64217270 1 0 0.159606 0 0.985011 0 0 0.176811 0 1.045816 0 0 0.179048 0 1.046022 0 0 0.092906 0.175185 0 1.045738 0
79
+ H H31 1 0.88250092 0.68656669 0.39802091 1 0 0.150893 0 0.978237 0 0 0.168486 0 1.038875 0 0 0.170496 0 1.039204 0 0 0.090788 0.167069 0 1.038617 0
80
+ H H32 1 0.11749432 0.31343381 0.60197384 1 0 0.150919 0 0.978163 0 0 0.168489 0 1.038814 0 0 0.170498 0 1.039143 0 0 0.090781 0.167072 0 1.038552 0
81
+ H H33 1 0.90044876 0.58977193 0.46387567 1 0 0.151608 0 0.982594 0 0 0.171402 0 1.038475 0 0 0.172808 0 1.040225 0 0 0.090049 0.170357 0 1.037303 0
82
+ H H34 1 0.09955007 0.41021850 0.53610835 1 0 0.151572 0 0.982635 0 0 0.17133 0 1.038555 0 0 0.172732 0 1.040315 0 0 0.089994 0.170293 0 1.03737 0
83
+ C C35 1 0.39605790 0.70080101 0.60493479 1 0 -0.275462 0 3.73373 0 0 -0.230911 0 3.97916 0 0 -0.236364 0 4.002116 0 0 -0.055292 -0.226959 0 3.963361 0
84
+ C C36 1 0.60392790 0.29920016 0.39506098 1 0 -0.275423 0 3.733495 0 0 -0.23087 0 3.978911 0 0 -0.236321 0 4.001875 0 0 -0.055284 -0.22691 0 3.963102 0
85
+ C C37 1 0.29775245 0.70043195 0.68843339 1 0 -0.052888 0 3.785618 0 0 -0.070333 0 4.031022 0 0 -0.073115 0 4.053665 0 0 -0.081376 -0.068416 0 4.015453 0
86
+ C C38 1 0.70224470 0.29956956 0.31156601 1 0 -0.052873 0 3.78562 0 0 -0.070289 0 4.031036 0 0 -0.073073 0 4.053682 0 0 -0.081353 -0.068372 0 4.01546 0
87
+ C C39 1 0.37434786 0.65065587 0.75360501 1 0 -0.059675 0 3.728832 0 0 -0.082515 0 3.97561 0 0 -0.082436 0 3.99597 0 0 -0.0823 -0.082391 0 3.961738 0
88
+ C C40 1 0.62564103 0.34933160 0.24638653 1 0 -0.059588 0 3.728732 0 0 -0.082477 0 3.975495 0 0 -0.082392 0 3.995857 0 0 -0.082248 -0.082353 0 3.961635 0
89
+ C C41 1 0.55573824 0.60158609 0.73844256 1 0 -0.072676 0 3.761564 0 0 -0.048263 0 3.989399 0 0 -0.057233 0 4.013343 0 0 -0.019821 -0.042362 0 3.973156 0
90
+ C C42 1 0.44426066 0.39841174 0.26154946 1 0 -0.072788 0 3.761677 0 0 -0.048352 0 3.989521 0 0 -0.057338 0 4.013479 0 0 -0.019865 -0.042452 0 3.973291 0
91
+ C C43 1 0.65914012 0.60420333 0.65750065 1 0 -0.072685 0 3.727248 0 0 -0.096375 0 3.97429 0 0 -0.096036 0 3.994745 0 0 -0.085738 -0.096411 0 3.960379 0
92
+ C C44 1 0.34084747 0.39579417 0.34248705 1 0 -0.072632 0 3.727435 0 0 -0.096383 0 3.974487 0 0 -0.096037 0 3.994946 0 0 -0.085716 -0.096419 0 3.960576 0
93
+ C C45 1 0.57859131 0.65267600 0.59157341 1 0 -0.051392 0 3.799046 0 0 -0.069784 0 4.043191 0 0 -0.072718 0 4.066537 0 0 -0.085713 -0.06785 0 4.027375 0
94
+ C C46 1 0.42139897 0.34733079 0.40842096 1 0 -0.051208 0 3.798757 0 0 -0.069674 0 4.042909 0 0 -0.072636 0 4.066237 0 0 -0.085702 -0.067741 0 4.027088 0
95
+ C C47 1 0.63060710 0.54472877 0.80710705 1 0 0.681234 0 3.873238 0 0 0.63459 0 4.15531 0 0 0.670722 0 4.146499 0 0 0.224338 0.609968 0 4.160508 0
96
+ C C48 1 0.36941496 0.45527338 0.19288644 1 0 0.681369 0 3.873374 0 0 0.634721 0 4.155446 0 0 0.670858 0 4.146627 0 0 0.224378 0.610096 0 4.160657 0
97
+ C C49 1 0.23022488 0.91029829 0.60826982 1 0 -0.274758 0 3.727048 0 0 -0.230483 0 3.97228 0 0 -0.235875 0 3.995067 0 0 -0.054295 -0.226571 0 3.956625 0
98
+ C C50 1 0.76977912 0.08969152 0.39173534 1 0 -0.274947 0 3.726827 0 0 -0.230695 0 3.972035 0 0 -0.236079 0 3.994806 0 0 -0.054429 -0.226788 0 3.956387 0
99
+ C C51 1 0.03452674 0.94389202 0.59041098 1 0 -0.051304 0 3.797676 0 0 -0.067905 0 4.040588 0 0 -0.07087 0 4.063813 0 0 -0.083766 -0.066007 0 4.024881 0
100
+ C C52 1 0.96546594 0.05609845 0.40960067 1 0 -0.051273 0 3.797587 0 0 -0.067796 0 4.04051 0 0 -0.070758 0 4.063736 0 0 -0.083795 -0.065903 0 4.024815 0
101
+ C C53 1 0.01000033 0.05503962 0.65961353 1 0 -0.073408 0 3.728112 0 0 -0.097128 0 3.975287 0 0 -0.096741 0 3.995638 0 0 -0.085109 -0.097205 0 3.961493 0
102
+ C C54 1 0.98996324 0.94494185 0.34040456 1 0 -0.072914 0 3.728095 0 0 -0.096749 0 3.975243 0 0 -0.09636 0 3.995594 0 0 -0.084911 -0.096828 0 3.961455 0
103
+ C C55 1 0.18134183 0.13519112 0.75046500 1 0 -0.068979 0 3.758142 0 0 -0.043554 0 3.985634 0 0 -0.052589 0 4.009784 0 0 -0.020322 -0.03764 0 3.969284 0
104
+ C C56 1 0.81863524 0.86480078 0.24954892 1 0 -0.069403 0 3.758471 0 0 -0.043995 0 3.986091 0 0 -0.053033 0 4.010235 0 0 -0.020559 -0.038083 0 3.96975 0
105
+ C C57 1 0.37809425 0.10275624 0.76963121 1 0 -0.062535 0 3.732085 0 0 -0.0856 0 3.978009 0 0 -0.085725 0 3.998724 0 0 -0.083558 -0.085337 0 3.963914 0
106
+ C C58 1 0.62189621 0.89722957 0.23037809 1 0 -0.062249 0 3.732272 0 0 -0.085404 0 3.978226 0 0 -0.085505 0 3.998947 0 0 -0.083523 -0.085152 0 3.964129 0
107
+ C C59 1 0.40218284 0.99243132 0.69940523 1 0 -0.046393 0 3.783189 0 0 -0.063696 0 4.029159 0 0 -0.066381 0 4.051806 0 0 -0.078899 -0.061851 0 4.013598 0
108
+ C C60 1 0.59780825 0.00755810 0.30059478 1 0 -0.046261 0 3.782859 0 0 -0.06357 0 4.028815 0 0 -0.066257 0 4.05146 0 0 -0.078791 -0.061705 0 4.013235 0
109
+ C C61 1 0.15775038 0.25412693 0.82619366 1 0 0.675465 0 3.873326 0 0 0.625937 0 4.159724 0 0 0.662005 0 4.151252 0 0 0.219402 0.601318 0 4.164732 0
110
+ C C62 1 0.84226271 0.74587880 0.17382142 1 0 0.675493 0 3.873867 0 0 0.625947 0 4.160263 0 0 0.662016 0 4.151792 0 0 0.219378 0.601332 0 4.165257 0
111
+ C C63 1 0.45554353 0.79311390 0.42963877 1 0 -0.693018 0 3.601187 0 0 -0.731873 0 3.822104 0 0 -0.741802 0 3.82756 0 0 -0.297439 -0.724731 0 3.818236 0
112
+ C C64 1 0.54444734 0.20689480 0.57036325 1 0 -0.693012 0 3.601328 0 0 -0.731859 0 3.822267 0 0 -0.741778 0 3.827732 0 0 -0.29743 -0.724721 0 3.818406 0
113
+ C C65 1 0.99341935 0.64302527 0.42702174 1 0 -0.692818 0 3.600366 0 0 -0.731999 0 3.823575 0 0 -0.741993 0 3.828946 0 0 -0.2958 -0.724821 0 3.819753 0
114
+ C C66 1 0.00658519 0.35698100 0.57297407 1 0 -0.692832 0 3.600242 0 0 -0.731947 0 3.823485 0 0 -0.74194 0 3.828863 0 0 -0.295747 -0.724778 0 3.819654 0
115
+ O O67 1 0.78664401 0.43228805 0.99557024 1 0 -0.99335 0 1.948403 0 0 -0.897597 0 2.263808 0 0 -0.930033 0 2.220132 0 0 -0.556351 -0.87449 0 2.291899 0
116
+ O O68 1 0.21337167 0.56772030 0.00441785 1 0 -0.993467 0 1.948347 0 0 -0.897737 0 2.263884 0 0 -0.930178 0 2.220057 0 0 -0.556385 -0.874636 0 2.29197 0
117
+ O O69 1 0.49976419 0.51986770 0.86173059 1 0 -0.654334 0 2.100833 0 0 -0.592714 0 2.362212 0 0 -0.620634 0 2.348144 0 0 -0.314116 -0.573296 0 2.371321 0
118
+ O O70 1 0.50028344 0.48013797 0.13827337 1 0 -0.654478 0 2.100867 0 0 -0.592868 0 2.362251 0 0 -0.620789 0 2.348179 0 0 -0.314211 -0.573447 0 2.371369 0
119
+ O O71 1 0.82346717 0.52335549 0.80407096 1 0 -0.664051 0 2.046697 0 0 -0.587657 0 2.31911 0 0 -0.617552 0 2.300573 0 0 -0.322926 -0.566773 0 2.331285 0
120
+ O O72 1 0.17654884 0.47663899 0.19590076 1 0 -0.664104 0 2.046826 0 0 -0.587728 0 2.31926 0 0 -0.617625 0 2.300726 0 0 -0.322946 -0.566839 0 2.331436 0
121
+ O O73 1 0.99143984 0.28804490 0.79562411 1 0 -0.658008 0 2.052505 0 0 -0.580255 0 2.32625 0 0 -0.610454 0 2.30894 0 0 -0.317936 -0.559178 0 2.337627 0
122
+ O O74 1 0.00856789 0.71195606 0.20438559 1 0 -0.657935 0 2.052657 0 0 -0.58014 0 2.326385 0 0 -0.610341 0 2.309076 0 0 -0.317855 -0.559067 0 2.337757 0
123
+ O O75 1 0.29765312 0.31344154 0.91468926 1 0 -0.660536 0 2.065502 0 0 -0.599521 0 2.319691 0 0 -0.626486 0 2.304971 0 0 -0.323845 -0.580679 0 2.329258 0
124
+ O O76 1 0.70240027 0.68656614 0.08531711 1 0 -0.660655 0 2.065871 0 0 -0.599642 0 2.320073 0 0 -0.626601 0 2.305341 0 0 -0.323897 -0.580802 0 2.32963 0
qmof_database/relaxed_structures/qmof-3355877.cif ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH14C18(N2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.12192547
5
+ _cell_length_b 8.13500210
6
+ _cell_length_c 8.94903126
7
+ _cell_angle_alpha 83.14022446
8
+ _cell_angle_beta 69.41008144
9
+ _cell_angle_gamma 64.41908808
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH14C18(N2O)4
12
+ _chemical_formula_sum 'Mn1 H14 C18 N8 O4'
13
+ _cell_volume 498.88439393
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 0.99999785 0.99999936 0.99999914 1 0.943211 -1.130173 3.062988 -1.101 0.913586 -1.040208 3.591843 -1.003 0.950722 -1.040473 3.525801 -1.005 0.825841 0.885723 -1.019799 3.636777 -0.977
45
+ H H1 1 0.94146062 0.01253854 0.30666519 1 0.418438 -0.000335 0.884966 -0.001 0.387014 -4.3e-05 0.950347 -0.001 0.396915 1.8e-05 0.936358 -0.001 0.301154 0.379735 -7e-06 0.960512 -0.001
46
+ H H2 1 0.05854152 0.98745949 0.69333237 1 0.41843 -0.000334 0.884965 -0.001 0.387016 -4.3e-05 0.950331 -0.001 0.396916 1.8e-05 0.936344 -0.001 0.301159 0.37974 -7e-06 0.960494 -0.001
47
+ H H3 1 0.17171571 0.93032648 0.21152153 1 0.412644 0.000741 0.881941 0.0 0.383516 0.000524 0.952489 0.0 0.392352 0.000519 0.940182 0.0 0.301759 0.377317 0.000332 0.961036 0.0
48
+ H H4 1 0.82828719 0.06967289 0.78847230 1 0.412722 0.000743 0.881899 0.0 0.383592 0.000524 0.952399 0.0 0.392426 0.000519 0.940095 0.0 0.301798 0.377393 0.000332 0.960944 0.0
49
+ H H5 1 0.86791970 0.65704676 0.31573561 1 0.061922 1e-06 0.928337 0.0 0.074651 -1.5e-05 0.991087 0.0 0.074342 -3e-06 0.991491 0.0 0.104862 0.074811 -3e-05 0.990829 0.0
50
+ H H6 1 0.13207990 0.34295402 0.68426580 1 0.061909 2e-06 0.92836 0.0 0.074642 -1.6e-05 0.991106 0.0 0.074329 -2e-06 0.991512 0.0 0.104864 0.074802 -3e-05 0.990846 0.0
51
+ H H7 1 0.91171955 0.48757955 0.17820759 1 0.043656 4.1e-05 0.964888 0.0 0.057252 -6.3e-05 1.033242 0.0 0.056268 -4.7e-05 1.034666 0.0 0.099358 0.057667 -9.6e-05 1.032472 0.0
52
+ H H8 1 0.08827995 0.51241850 0.82179080 1 0.043668 4.2e-05 0.964874 0.0 0.057264 -6.4e-05 1.033223 0.0 0.056279 -4.7e-05 1.034645 0.0 0.09938 0.05768 -9.6e-05 1.032455 0.0
53
+ H H9 1 0.59053141 0.57303009 0.39618074 1 0.11398 1.2e-05 0.962318 0.0 0.136412 5e-06 1.022284 0.0 0.136303 1e-06 1.02458 0.0 0.094849 0.136402 1.1e-05 1.020728 0.0
54
+ H H10 1 0.40946867 0.42696660 0.60381985 1 0.114008 1.3e-05 0.962302 0.0 0.136434 5e-06 1.022276 0.0 0.136325 2e-06 1.024573 0.0 0.094858 0.136426 1.1e-05 1.020722 0.0
55
+ H H11 1 0.74597617 0.33795885 0.40091997 1 0.118459 7e-06 0.948091 0.0 0.138885 1.7e-05 1.008137 0.0 0.140932 2.3e-05 1.007502 0.0 0.093302 0.137308 5e-06 1.008737 0.0
56
+ H H12 1 0.25402332 0.66203920 0.59907954 1 0.118457 6e-06 0.948104 0.0 0.138883 1.7e-05 1.008148 0.0 0.14093 2.3e-05 1.007514 0.0 0.093301 0.137311 5e-06 1.00875 0.0
57
+ H H13 1 0.70807777 0.49912975 0.54174560 1 0.108416 2e-06 0.952516 0.0 0.125926 -4e-06 1.018297 0.0 0.127152 -4e-06 1.018421 0.0 0.088585 0.12502 -4e-06 1.018222 0.0
58
+ H H14 1 0.29192364 0.50086693 0.45825345 1 0.108444 -2e-06 0.95255 0.0 0.125955 -4e-06 1.018321 0.0 0.12718 -4e-06 1.018446 0.0 0.088613 0.125049 -4e-06 1.018239 0.0
59
+ C C15 1 0.57138492 0.09449981 0.18963037 1 0.32805 0.02487 3.78446 0.017 0.305414 0.008201 4.05532 0.005 0.325372 0.005559 4.069178 0.003 0.195241 0.289642 0.011344 4.048166 0.007
60
+ C C16 1 0.42861462 0.90550100 0.81037665 1 0.328023 0.024866 3.78455 0.017 0.305385 0.008194 4.055415 0.005 0.325332 0.005551 4.069267 0.003 0.19523 0.289628 0.011343 4.04827 0.007
61
+ C C17 1 0.29925903 0.08119107 0.41067253 1 0.350236 0.003229 3.808284 0.003 0.32052 0.000943 4.093659 0.001 0.335691 0.000987 4.10865 0.001 0.19884 0.310217 0.000933 4.083193 0.001
62
+ C C18 1 0.70074297 0.91880426 0.58932873 1 0.350187 0.003233 3.808118 0.003 0.320467 0.000942 4.093501 0.001 0.335629 0.000983 4.108487 0.001 0.198796 0.310162 0.000932 4.083034 0.001
63
+ C C19 1 0.18036097 0.58865704 0.04990917 1 0.316676 0.01055 3.811269 0.006 0.293982 -0.001261 4.087369 -0.003 0.313229 -0.001693 4.101464 -0.003 0.198756 0.280606 -0.003835 4.076482 -0.004
64
+ C C20 1 0.81964620 0.41133552 0.95008853 1 0.316902 0.010534 3.811324 0.006 0.294221 -0.001259 4.087413 -0.003 0.313465 -0.001692 4.101505 -0.003 0.19887 0.280834 -0.00384 4.076519 -0.004
65
+ C C21 1 0.44722288 0.30844477 0.94225003 1 0.31336 0.002548 3.826888 0.002 0.296386 0.001126 4.097193 0.001 0.308787 0.000957 4.11597 0.001 0.188653 0.288047 0.001075 4.083896 0.001
66
+ C C22 1 0.55278412 0.69156005 0.05775196 1 0.313441 0.002553 3.8269 0.002 0.296484 0.001126 4.097196 0.001 0.308887 0.000951 4.115975 0.001 0.188639 0.288138 0.001075 4.083896 0.001
67
+ C C23 1 0.37206830 0.16420470 0.27111121 1 -0.23901 -0.005776 3.957877 -0.007 -0.225296 -0.003892 4.218854 -0.004 -0.24234 -0.002512 4.232925 -0.003 -0.033881 -0.21275 -0.006786 4.209389 -0.007
68
+ C C24 1 0.62793177 0.83579201 0.72889050 1 -0.238856 -0.005779 3.957807 -0.007 -0.225122 -0.003897 4.218771 -0.004 -0.242135 -0.002514 4.232798 -0.003 -0.033778 -0.21258 -0.006783 4.209311 -0.007
69
+ C C25 1 0.28373673 0.40510195 0.07376525 1 -0.25853 -0.004699 3.97832 -0.006 -0.243952 -0.003796 4.239033 -0.004 -0.261302 -0.002318 4.254014 -0.003 -0.040731 -0.231033 -0.007354 4.227691 -0.007
70
+ C C26 1 0.71626152 0.59489885 0.92623882 1 -0.258635 -0.004714 3.978336 -0.006 -0.244083 -0.00381 4.239111 -0.004 -0.261437 -0.002344 4.2541 -0.003 -0.040742 -0.231156 -0.00735 4.227767 -0.007
71
+ C C27 1 0.23776622 0.32349703 0.22426647 1 0.329531 0.007484 3.792055 0.006 0.285393 0.001249 4.072269 0.002 0.313835 -5.2e-05 4.07716 0.001 0.133461 0.26526 0.004433 4.068625 0.004
72
+ C C28 1 0.76223397 0.67650239 0.77573491 1 0.329579 0.007466 3.792133 0.006 0.285419 0.001254 4.072392 0.002 0.313857 -3.6e-05 4.077279 0.001 0.133462 0.265282 0.004432 4.068757 0.004
73
+ C C29 1 0.88960945 0.51610794 0.30219826 1 0.153322 0.000411 3.577531 0.0 0.094061 0.000131 3.848966 0.0 0.104501 0.000115 3.852821 0.0 -0.06332 0.087078 0.00012 3.846426 0.0
74
+ C C30 1 0.11039591 0.48388872 0.69780068 1 0.153401 0.000416 3.57748 0.0 0.094146 0.000134 3.848907 0.0 0.104599 0.000112 3.852746 0.0 -0.063317 0.087159 0.00012 3.846378 0.0
75
+ C C31 1 0.72456026 0.47807925 0.41755626 1 -0.327843 7e-06 3.698106 0.0 -0.406029 8e-06 3.943782 0.0 -0.408871 2e-05 3.952188 0.0 -0.249486 -0.403772 -2.2e-05 3.938003 0.0
76
+ C C32 1 0.27544117 0.52191743 0.58244167 1 -0.327923 1.1e-05 3.698176 0.0 -0.406117 8e-06 3.943883 0.0 -0.40896 1.9e-05 3.952278 0.0 -0.249541 -0.403865 -2.2e-05 3.938107 0.0
77
+ N N33 1 0.73809996 0.04312841 0.11980438 1 -0.417135 0.007203 3.115607 0.005 -0.392983 0.010105 3.421727 0.008 -0.40767 0.009944 3.423167 0.009 -0.369427 -0.383977 0.008686 3.423466 0.007
78
+ N N34 1 0.26190037 0.95687372 0.88019554 1 -0.417192 0.007205 3.115765 0.005 -0.393046 0.010112 3.421893 0.008 -0.407735 0.009951 3.423337 0.009 -0.369455 -0.384049 0.008686 3.42365 0.007
79
+ N N35 1 0.23230885 0.01737632 0.52714275 1 -0.442777 -0.003589 2.67959 -0.004 -0.408382 -0.002274 2.912565 -0.002 -0.420544 -0.001641 2.920239 -0.002 -0.304491 -0.39992 -0.003768 2.907397 -0.004
80
+ N N36 1 0.76769123 0.98262038 0.47285784 1 -0.442811 -0.003586 2.679375 -0.004 -0.408405 -0.002269 2.91236 -0.002 -0.420572 -0.001636 2.920041 -0.002 -0.304491 -0.399936 -0.003766 2.907189 -0.004
81
+ N N37 1 0.09835308 0.74259689 0.02513474 1 -0.4122 0.012678 3.102039 0.013 -0.387309 0.012811 3.407777 0.014 -0.402634 0.013591 3.411421 0.014 -0.367042 -0.375104 0.010315 3.402122 0.013
82
+ N N38 1 0.90164020 0.25740936 0.97486471 1 -0.412357 0.012692 3.102226 0.013 -0.387479 0.012809 3.407982 0.014 -0.402804 0.013588 3.411624 0.014 -0.36712 -0.375261 0.010312 3.40231 0.013
83
+ N N39 1 0.57996410 0.23261170 0.82916202 1 -0.441332 -0.000745 2.68344 -0.001 -0.412776 -0.000949 2.914409 -0.001 -0.423568 -0.000727 2.925191 -0.001 -0.307526 -0.405074 -0.002494 2.906806 -0.002
84
+ N N40 1 0.42002851 0.76739595 0.17084531 1 -0.441406 -0.000743 2.683363 -0.001 -0.412855 -0.000944 2.914322 -0.001 -0.423655 -0.000715 2.925113 -0.001 -0.307509 -0.405147 -0.002495 2.906719 -0.002
85
+ O O41 1 0.04411847 0.02665980 0.21035077 1 -0.74562 0.010364 1.970167 0.012 -0.705976 -0.002088 2.172612 0.001 -0.740163 -0.001799 2.147752 0.001 -0.530706 -0.680353 -0.00306 2.189245 0.0
86
+ O O42 1 0.95588311 0.97333958 0.78964347 1 -0.745695 0.010358 1.970147 0.012 -0.706064 -0.00209 2.172567 0.001 -0.740249 -0.0018 2.147703 0.001 -0.530744 -0.68044 -0.003063 2.189195 0.0
87
+ O O43 1 0.06491230 0.39485980 0.33788254 1 -0.255846 9.5e-05 2.346881 0.0 -0.173492 -0.000628 2.580078 -0.001 -0.19393 -0.000698 2.581515 -0.001 -0.14517 -0.159986 0.000104 2.579274 0.0
88
+ O O44 1 0.93508467 0.60514100 0.66211858 1 -0.255905 9.4e-05 2.346947 0.0 -0.17354 -0.000629 2.580151 -0.001 -0.193986 -0.000694 2.581588 -0.001 -0.145155 -0.160033 0.000105 2.579352 0.0
qmof_database/relaxed_structures/qmof-351413a.cif ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Co3H34C36(N5O9)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.38382125
5
+ _cell_length_b 12.02185784
6
+ _cell_length_c 12.45452050
7
+ _cell_angle_alpha 67.38054141
8
+ _cell_angle_beta 70.26097369
9
+ _cell_angle_gamma 65.28631679
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Co3H34C36(N5O9)2
12
+ _chemical_formula_sum 'Co3 H34 C36 N10 O18'
13
+ _cell_volume 1274.34160064
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
+ Co Co0 1 0.83603601 0.41223174 0.91063646 1 1.230081 2.575311 0.667482 0.852621 2.747162 2.562969 2.527
35
+ Co Co1 1 0.16224851 0.58760334 0.08972242 1 1.228801 -2.552166 0.667576 0.860897 -2.758925 2.540382 -2.5
36
+ Co Co2 1 0.50345632 0.49975819 0.99810625 1 1.312169 2.596546 0.628732 0.995689 2.805383 2.302785 2.584
37
+ H H3 1 0.49487522 0.20447595 0.01019749 1 0.135917 8e-05 0.113976 0.13012 -5.3e-05 1.028494 0.0
38
+ H H4 1 0.50435781 0.79574856 0.98985647 1 0.137716 6.1e-05 0.113872 0.129656 -7.5e-05 1.029008 0.0
39
+ H H5 1 0.08721661 0.52675048 0.84192473 1 0.12589 0.00084 0.124961 0.125695 0.000185 0.994722 0.001
40
+ H H6 1 0.91175893 0.47341895 0.15825185 1 0.130439 -0.000816 0.125123 0.125505 -0.000182 0.99497 -0.001
41
+ H H7 1 0.90414053 0.07753372 0.25996673 1 0.094875 0.000111 0.115349 0.098276 3.2e-05 1.000148 0.0
42
+ H H8 1 0.09646175 0.92219932 0.74008677 1 0.093543 -0.000102 0.114989 0.098018 -5e-05 1.001245 0.0
43
+ H H9 1 0.89526200 0.22768095 0.26304635 1 0.115525 0.000112 0.115257 0.093397 1.1e-05 0.994385 0.0
44
+ H H10 1 0.10482700 0.77228389 0.73690270 1 0.117322 9.5e-05 0.114966 0.092854 9.8e-05 0.995248 0.0
45
+ H H11 1 0.36485545 0.37072523 0.87706296 1 0.197778 0.000592 0.126044 0.141511 0.000157 1.045938 0.0
46
+ H H12 1 0.63415073 0.62950322 0.12295015 1 0.195168 -0.000589 0.125667 0.141336 -0.000376 1.047545 0.0
47
+ H H13 1 0.60084337 0.35854564 0.66611593 1 0.026134 -0.000468 0.10949 0.133036 -0.000244 0.951251 0.0
48
+ H H14 1 0.39954243 0.64101501 0.33366656 1 0.024675 -1.1e-05 0.109045 0.132615 2e-06 0.952524 0.0
49
+ H H15 1 0.61547651 0.21693585 0.78608640 1 0.087367 0.001053 0.099894 0.116665 0.000425 1.011506 0.001
50
+ H H16 1 0.38495659 0.78267965 0.21382256 1 0.08558 -0.00129 0.099547 0.115894 -0.000544 1.012724 -0.001
51
+ H H17 1 0.29921976 0.99130171 0.94002753 1 0.105715 -2.2e-05 0.115247 0.127258 -5e-06 0.9899 0.0
52
+ H H18 1 0.70006269 0.00892683 0.05992579 1 0.106204 0.000208 0.115019 0.126706 0.000114 0.989814 0.0
53
+ H H19 1 0.08877989 0.14659135 0.00025700 1 0.175022 0.000605 0.146612 0.123871 0.00011 0.989688 0.0
54
+ H H20 1 0.91053079 0.85344451 0.00012593 1 0.177295 -0.000552 0.146533 0.123977 -8.1e-05 0.990765 -0.001
55
+ H H21 1 0.87075151 0.29267543 0.59908012 1 0.098482 0.000152 0.122356 0.110381 3.5e-05 0.968147 0.0
56
+ H H22 1 0.12960813 0.70726139 0.40088560 1 0.098191 -0.000149 0.122059 0.109772 -3.9e-05 0.968916 0.0
57
+ H H23 1 0.89083576 0.15960445 0.72809179 1 0.112178 9.3e-05 0.119945 0.10769 -2.6e-05 0.970033 0.0
58
+ H H24 1 0.10962925 0.84029725 0.27188706 1 0.116296 -7.6e-05 0.119549 0.107057 2.8e-05 0.97085 0.0
59
+ H H25 1 0.64153218 0.15370100 0.27242299 1 0.071007 0.001335 0.106219 0.130046 0.000484 0.979468 0.001
60
+ H H26 1 0.35916159 0.84526880 0.72776937 1 0.061922 0.00036 0.105896 0.129239 0.000151 0.979876 0.0
61
+ H H27 1 0.62117046 0.30375084 0.28636831 1 0.078438 0.000941 0.107301 0.136273 0.000298 0.957814 0.001
62
+ H H28 1 0.37874481 0.69525337 0.71434544 1 0.075401 -0.000962 0.105731 0.134373 -0.000419 0.958976 -0.001
63
+ H H29 1 0.60514675 0.87519130 0.77013509 1 0.06943 -1.1e-05 0.103559 0.123014 -3.3e-05 0.996812 0.0
64
+ H H30 1 0.39524638 0.12541747 0.22951744 1 0.070992 -0.000456 0.10334 0.122705 -0.000189 0.998551 0.0
65
+ H H31 1 0.61988260 0.81493337 0.65583088 1 0.057202 0.000588 0.109079 0.131634 0.000203 0.961208 0.0
66
+ H H32 1 0.38047260 0.18591148 0.34365083 1 0.057236 -0.000994 0.107669 0.130709 -0.000405 0.962385 0.0
67
+ H H33 1 0.88416745 0.78343002 0.73697271 1 0.114254 0.000234 0.114721 0.093536 5.8e-05 1.006018 0.0
68
+ H H34 1 0.11618312 0.21637150 0.26319605 1 0.120426 -0.000239 0.114457 0.093402 -6.4e-05 1.006964 0.0
69
+ H H35 1 0.88647815 0.75697459 0.60532271 1 0.122693 2.8e-05 0.119668 0.10707 -4e-05 0.971138 0.0
70
+ H H36 1 0.11398868 0.24277621 0.39482426 1 0.133912 -6e-06 0.119733 0.106684 4.1e-05 0.971752 0.0
71
+ C C37 1 0.81468180 0.02139091 0.66633145 1 1.812323 0.000236 0.340371 0.543574 0.000148 4.171306 0.0
72
+ C C38 1 0.18592124 0.97842702 0.33367611 1 1.814723 7.9e-05 0.342031 0.545968 3.6e-05 4.169827 0.0
73
+ C C39 1 0.81300554 0.19735832 0.48057431 1 1.796061 0.000186 0.337418 0.542843 0.000113 4.178137 0.0
74
+ C C40 1 0.18757995 0.80245152 0.51938828 1 1.794992 6e-05 0.337693 0.543907 3.4e-05 4.177528 0.0
75
+ C C41 1 0.81715681 0.98991923 0.48121370 1 1.804311 0.000212 0.334853 0.53893 0.000145 4.187573 0.0
76
+ C C42 1 0.18342826 0.00985686 0.51883483 1 1.805355 4.4e-05 0.335401 0.539981 2e-05 4.186174 0.0
77
+ C C43 1 0.49680654 0.11529379 0.00509285 1 -0.056291 0.001871 -0.087714 -0.153896 0.000963 3.969617 0.001
78
+ C C44 1 0.50243176 0.88494103 0.99493404 1 -0.021992 -0.001475 -0.08801 -0.152803 -0.00078 3.969062 -0.001
79
+ C C45 1 0.38307432 0.11093501 0.97237229 1 0.323355 -0.001032 0.097939 0.164191 -0.000453 4.012134 -0.001
80
+ C C46 1 0.61615974 0.88928941 0.02767097 1 0.260836 0.001253 0.098792 0.164895 0.000556 4.01184 0.001
81
+ C C47 1 0.67521086 0.35389469 0.80899374 1 1.559323 -0.003453 0.225192 0.65047 -0.000683 4.094589 -0.003
82
+ C C48 1 0.32498951 0.64585646 0.19070263 1 1.567439 -0.000429 0.224989 0.652129 -0.000855 4.095413 -0.001
83
+ C C49 1 0.12948153 0.42441748 0.88010654 1 0.374797 0.004227 0.008341 -0.013352 0.002417 3.975093 0.004
84
+ C C50 1 0.86947681 0.57577606 0.12009311 1 0.379988 -0.003982 0.005963 -0.014451 -0.002435 3.976696 -0.004
85
+ C C51 1 0.83666313 0.15979048 0.29429599 1 0.288407 0.000938 -0.057494 -0.025308 0.000438 3.900787 0.001
86
+ C C52 1 0.16375372 0.83990215 0.70578354 1 0.293127 -0.000253 -0.058242 -0.026562 -5.2e-05 3.902025 0.0
87
+ C C53 1 0.26706599 0.34831987 0.89542841 1 0.295676 0.001695 0.00385 -0.095108 0.000912 3.866807 0.001
88
+ C C54 1 0.73194870 0.65192696 0.10460185 1 0.289593 -0.001539 0.003327 -0.095921 -0.00087 3.866261 -0.001
89
+ C C55 1 0.66955542 0.28783674 0.72951204 1 -0.019975 0.010057 -0.156575 -0.308823 0.005345 3.89265 0.008
90
+ C C56 1 0.33077519 0.71184147 0.27036129 1 -0.001295 -0.001524 -0.157487 -0.31024 -0.000724 3.894614 -0.001
91
+ C C57 1 0.73863838 0.27203729 0.11572810 1 1.541826 0.009279 0.21566 0.647255 0.006641 4.086414 0.005
92
+ C C58 1 0.26118117 0.72796514 0.88487320 1 1.541984 0.005981 0.215237 0.647182 0.003048 4.087597 0.006
93
+ C C59 1 0.38618545 0.99576011 0.96690259 1 0.000196 0.001555 -0.080601 -0.141152 0.000776 3.961299 0.001
94
+ C C60 1 0.61308039 0.00448018 0.03308392 1 0.049839 -0.001304 -0.08038 -0.139836 -0.000651 3.960153 -0.001
95
+ C C61 1 0.12546399 0.22858737 0.95948636 1 0.979288 0.006624 0.152598 0.111958 0.003789 3.869523 0.005
96
+ C C62 1 0.87365222 0.77156849 0.04086027 1 0.98075 -0.004538 0.151438 0.110971 -0.002686 3.871828 -0.003
97
+ C C63 1 0.82055091 0.22291897 0.66475642 1 0.311412 0.001562 -0.059758 -0.022686 0.000826 3.894409 0.001
98
+ C C64 1 0.17992728 0.77692009 0.33517653 1 0.286975 0.000542 -0.059336 -0.02075 0.000337 3.895093 0.001
99
+ C C65 1 0.69487997 0.22408408 0.24957108 1 -0.035026 0.002893 -0.162785 -0.315345 0.001603 3.891754 0.002
100
+ C C66 1 0.30530561 0.77517995 0.75086838 1 -0.025943 -0.001187 -0.161882 -0.312771 -0.000721 3.891539 -0.001
101
+ C C67 1 0.67452028 0.80169102 0.72389520 1 -0.03517 0.009695 -0.159822 -0.313904 0.005152 3.893211 0.007
102
+ C C68 1 0.32573594 0.19885450 0.27579109 1 -0.038464 -0.000665 -0.159102 -0.314346 -0.000281 3.892662 0.0
103
+ C C69 1 0.68223790 0.67205110 0.81383265 1 1.56972 -0.002273 0.224622 0.651396 -3e-06 4.10472 -0.003
104
+ C C70 1 0.31749227 0.32866686 0.18564757 1 1.578753 -0.001255 0.225034 0.65058 -0.001328 4.103834 0.0
105
+ C C71 1 0.82449280 0.81462897 0.66740157 1 0.251938 0.001721 -0.063481 -0.024473 0.000901 3.907402 0.001
106
+ C C72 1 0.17604322 0.18528557 0.33260291 1 0.235599 0.000336 -0.064048 -0.024251 0.000234 3.905861 0.0
107
+ N N73 1 0.26348692 0.22391005 0.94507840 1 -1.258698 0.008553 -0.217637 0.019308 0.004071 3.77452 0.007
108
+ N N74 1 0.73561543 0.77629767 0.05506306 1 -1.26059 -0.007703 -0.217868 0.0188 -0.003744 3.775301 -0.006
109
+ N N75 1 0.04208108 0.34901525 0.92047601 1 -1.244732 0.065326 -0.366159 -0.318668 0.034065 3.664534 0.039
110
+ N N76 1 0.95688021 0.65114453 0.07992023 1 -1.246189 -0.064918 -0.366872 -0.321534 -0.034081 3.677046 -0.039
111
+ N N77 1 0.81787645 0.94725313 0.60211623 1 -1.198374 0.000635 -0.255356 -0.247029 0.000281 3.629817 0.0
112
+ N N78 1 0.18305135 0.05249048 0.39785796 1 -1.192812 0.000316 -0.257014 -0.249417 0.000168 3.628226 0.0
113
+ N N79 1 0.81627532 0.14428298 0.60100840 1 -1.206421 0.000642 -0.253118 -0.242387 0.000287 3.625028 0.0
114
+ N N80 1 0.18442368 0.85549442 0.39894073 1 -1.205453 0.000301 -0.254 -0.245171 0.000155 3.625937 0.0
115
+ N N81 1 0.81844347 0.11464254 0.42409986 1 -1.20347 0.000248 -0.255764 -0.246391 9.4e-05 3.62151 0.0
116
+ N N82 1 0.18225517 0.88508176 0.57591440 1 -1.213213 -0.00013 -0.256144 -0.246808 -6.7e-05 3.621219 0.0
117
+ O O83 1 0.80861000 0.59298171 0.82636236 1 -1.152557 0.087642 -0.310126 -0.5381 0.044907 2.369516 0.071
118
+ O O84 1 0.19070903 0.40634706 0.17224086 1 -1.156415 -0.077293 -0.313213 -0.540604 -0.040014 2.363225 -0.059
119
+ O O85 1 0.82033413 0.19753818 0.05472425 1 -1.158283 0.05447 -0.299177 -0.522767 0.027071 2.076651 0.045
120
+ O O86 1 0.17797902 0.80317989 0.94479262 1 -1.162548 -0.024649 -0.300018 -0.524809 -0.012509 2.07734 -0.02
121
+ O O87 1 0.70087833 0.39713517 0.06727871 1 -1.146763 0.129287 -0.329941 -0.607183 0.068603 2.472767 0.104
122
+ O O88 1 0.30049964 0.60302353 0.93427720 1 -1.1462 -0.055537 -0.328866 -0.606949 -0.027834 2.45748 -0.043
123
+ O O89 1 0.79780981 0.36282585 0.79717419 1 -1.133968 0.097717 -0.307699 -0.525639 0.049963 2.369554 0.078
124
+ O O90 1 0.20158588 0.63893942 0.20172233 1 -1.138362 -0.08263 -0.31045 -0.53113 -0.042687 2.364381 -0.062
125
+ O O91 1 0.55933128 0.39436529 0.88162387 1 -1.171966 0.059467 -0.30618 -0.578486 0.032447 2.394664 0.052
126
+ O O92 1 0.44133259 0.60419738 0.11914593 1 -1.177067 0.04784 -0.306345 -0.577955 0.026461 2.3762 0.04
127
+ O O93 1 0.56349421 0.65156071 0.87046734 1 -1.170724 0.059943 -0.308174 -0.580604 0.032782 2.387861 0.052
128
+ O O94 1 0.43568465 0.35031799 0.12997572 1 -1.181215 0.043114 -0.307457 -0.57853 0.024117 2.363848 0.037
129
+ O O95 1 0.81745934 0.92208786 0.42836450 1 -1.125045 0.000219 -0.285419 -0.468925 8.6e-05 2.072325 0.0
130
+ O O96 1 0.18270917 0.07778126 0.57179975 1 -1.126175 6.9e-05 -0.28655 -0.470292 3.8e-05 2.071813 0.0
131
+ O O97 1 0.81239387 0.98017192 0.77365864 1 -1.138838 0.000187 -0.276477 -0.480002 7.2e-05 2.158974 0.0
132
+ O O98 1 0.18784052 0.01980195 0.22641284 1 -1.137963 9.9e-05 -0.277186 -0.480746 4.9e-05 2.15999 0.0
133
+ O O99 1 0.80852211 0.30813256 0.42699031 1 -1.130366 0.000189 -0.283297 -0.473243 8.1e-05 2.086179 0.0
134
+ O O100 1 0.19182076 0.69171841 0.57302464 1 -1.131295 2.4e-05 -0.284183 -0.474176 1e-06 2.085465 0.0
qmof_database/relaxed_structures/qmof-3576bff.cif ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH12C20(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.28373684
5
+ _cell_length_b 9.55259057
6
+ _cell_length_c 17.43418641
7
+ _cell_angle_alpha 88.64590583
8
+ _cell_angle_beta 84.44164875
9
+ _cell_angle_gamma 73.85931754
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH12C20(NO)3
12
+ _chemical_formula_sum 'Ag2 H24 C40 N6 O6'
13
+ _cell_volume 841.29645427
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
+ Ag Ag0 1 0.46268135 0.07554829 0.74985312 1 0 0.465743 0.323362 0 1.87131 0
34
+ Ag Ag1 1 0.53732073 0.92445315 0.25014740 1 0 0.46574 0.323378 0 1.871354 0
35
+ H H2 1 0.80898392 0.22067219 0.83376530 1 0 0.120941 0.109919 0 1.037937 0
36
+ H H3 1 0.97304004 0.22109225 0.66571488 1 0 0.120762 0.109881 0 1.03932 0
37
+ H H4 1 0.19102088 0.77932381 0.16623578 1 0 0.120913 0.109915 0 1.037915 0
38
+ H H5 1 0.02696969 0.77890485 0.33429180 1 0 0.120686 0.109786 0 1.039397 0
39
+ H H6 1 0.21760978 0.39116926 0.09133669 1 0 0.106769 0.112367 0 1.008021 0
40
+ H H7 1 0.39498386 0.39205532 0.40915116 1 0 0.106677 0.111849 0 1.010077 0
41
+ H H8 1 0.78237442 0.60883001 0.90866317 1 0 0.10676 0.112336 0 1.008066 0
42
+ H H9 1 0.60500886 0.60794178 0.59085310 1 0 0.106678 0.111892 0 1.010047 0
43
+ H H10 1 0.81902158 0.78730743 0.81486639 1 0 0.118384 0.090756 0 0.99469 0
44
+ H H11 1 0.39215308 0.78696005 0.68516790 1 0 0.118486 0.091122 0 0.994686 0
45
+ H H12 1 0.18098742 0.21269182 0.18513111 1 0 0.118364 0.090759 0 0.994631 0
46
+ H H13 1 0.60785383 0.21303593 0.31482796 1 0 0.118476 0.09105 0 0.99472 0
47
+ H H14 1 0.36732291 0.89470128 0.95568787 1 0 0.10657 0.111024 0 1.008176 0
48
+ H H15 1 0.73588204 0.89527580 0.54468381 1 0 0.106797 0.111764 0 1.007795 0
49
+ H H16 1 0.63267948 0.10529580 0.04431212 1 0 0.106586 0.111084 0 1.008155 0
50
+ H H17 1 0.26411781 0.10473001 0.45531786 1 0 0.106777 0.111714 0 1.007765 0
51
+ H H18 1 0.58562352 0.42712079 0.86148762 1 0 0.108243 0.120914 0 1.041604 0
52
+ H H19 1 0.98428326 0.42689867 0.63818391 1 0 0.108378 0.121594 0 1.040401 0
53
+ H H20 1 0.41436773 0.57287957 0.13851262 1 0 0.108172 0.120754 0 1.041658 0
54
+ H H21 1 0.01571785 0.57310061 0.36182068 1 0 0.108414 0.121595 0 1.040466 0
55
+ H H22 1 0.18659361 0.70677699 0.89934024 1 0 0.107215 0.114415 0 1.029834 0
56
+ H H23 1 0.10291103 0.70680405 0.60108087 1 0 0.106785 0.113848 0 1.030765 0
57
+ H H24 1 0.81340966 0.29322227 0.10065797 1 0 0.107231 0.114377 0 1.029887 0
58
+ H H25 1 0.89708882 0.29319847 0.39891453 1 0 0.106846 0.113926 0 1.030877 0
59
+ C C26 1 0.89245393 0.10894531 0.85165788 1 0 0.050098 0.039367 0 3.863107 0
60
+ C C27 1 0.00003463 0.10919086 0.64806141 1 0 0.050026 0.038479 0 3.861345 0
61
+ C C28 1 0.10754794 0.89105286 0.14834153 1 0 0.050162 0.039408 0 3.862966 0
62
+ C C29 1 0.99996056 0.89081278 0.35194155 1 0 0.050139 0.038656 0 3.861357 0
63
+ C C30 1 0.10097834 0.07388508 0.89969248 1 0 -0.003357 0.082902 0 4.12159 0
64
+ C C31 1 0.82544819 0.07437909 0.60030432 1 0 -0.003752 0.082987 0 4.121206 0
65
+ C C32 1 0.89901811 0.92610874 0.10030712 1 0 -0.003322 0.08296 0 4.121525 0
66
+ C C33 1 0.17455711 0.92562344 0.39969725 1 0 -0.003779 0.082752 0 4.121194 0
67
+ C C34 1 0.20661874 0.92605217 0.91842676 1 0 -0.063161 -0.080184 0 3.902111 0
68
+ C C35 1 0.86604883 0.92644886 0.58177013 1 0 -0.063114 -0.08134 0 3.905035 0
69
+ C C36 1 0.79338187 0.07394491 0.08157041 1 0 -0.063129 -0.080218 0 3.901918 0
70
+ C C37 1 0.13395837 0.07355368 0.41823139 1 0 -0.06315 -0.081214 0 3.904873 0
71
+ C C38 1 0.10538845 0.82218100 0.88771605 1 0 -0.082515 -0.114655 0 3.98381 0
72
+ C C39 1 0.07040786 0.82223899 0.61250204 1 0 -0.081708 -0.112558 0 3.983038 0
73
+ C C40 1 0.89461347 0.17781716 0.11228221 1 0 -0.082588 -0.11467 0 3.983893 0
74
+ C C41 1 0.92960431 0.17776898 0.38749699 1 0 -0.081784 -0.112736 0 3.983033 0
75
+ C C42 1 0.89917600 0.86663540 0.84068498 1 0 0.043595 0.074508 0 3.938665 0
76
+ C C43 1 0.23320052 0.86643337 0.65932666 1 0 0.043201 0.073785 0 3.938399 0
77
+ C C44 1 0.10082156 0.13336386 0.15931338 1 0 0.043638 0.074547 0 3.938648 0
78
+ C C45 1 0.76681222 0.13356589 0.34067246 1 0 0.043347 0.074017 0 3.938509 0
79
+ C C46 1 0.19979329 0.18544906 0.92670290 1 0 -0.041604 -0.097696 0 4.09564 0
80
+ C C47 1 0.61542994 0.18619670 0.57330869 1 0 -0.042339 -0.098168 0 4.092915 0
81
+ C C48 1 0.80020354 0.81454801 0.07329379 1 0 -0.041628 -0.097674 0 4.095589 0
82
+ C C49 1 0.38458480 0.81380584 0.42669435 1 0 -0.042241 -0.097902 0 4.093005 0
83
+ C C50 1 0.28467964 0.28297323 0.94802283 1 0 -0.030411 -0.07645 0 4.065557 0
84
+ C C51 1 0.43273148 0.28368736 0.55208626 1 0 -0.029312 -0.074967 0 4.064576 0
85
+ C C52 1 0.71531281 0.71702494 0.05197453 1 0 -0.030451 -0.076601 0 4.065696 0
86
+ C C53 1 0.56726262 0.71631845 0.44791671 1 0 -0.029344 -0.075065 0 4.064743 0
87
+ C C54 1 0.38971382 0.39340077 0.97340044 1 0 -0.001464 0.122103 0 4.102543 0
88
+ C C55 1 0.21718995 0.39392903 0.52666642 1 0 -0.001582 0.120844 0 4.105293 0
89
+ C C56 1 0.61027835 0.60660176 0.02659688 1 0 -0.001429 0.122208 0 4.102759 0
90
+ C C57 1 0.78280649 0.60606808 0.47334003 1 0 -0.001573 0.12091 0 4.105063 0
91
+ C C58 1 0.54870641 0.45771718 0.92222733 1 0 -0.078629 -0.117492 0 3.92357 0
92
+ C C59 1 0.99180450 0.45760307 0.57756782 1 0 -0.07969 -0.119836 0 3.927076 0
93
+ C C60 1 0.45128279 0.54228752 0.07776946 1 0 -0.078545 -0.117311 0 3.923516 0
94
+ C C61 1 0.00818493 0.54240057 0.42243702 1 0 -0.079726 -0.119942 0 3.927109 0
95
+ C C62 1 0.34208356 0.43839666 0.05123569 1 0 -0.079383 -0.116723 0 3.944185 0
96
+ C C63 1 0.22168099 0.43897523 0.44899150 1 0 -0.078996 -0.114444 0 3.943512 0
97
+ C C64 1 0.65790973 0.56160369 0.94876105 1 0 -0.079346 -0.116649 0 3.944225 0
98
+ C C65 1 0.77831768 0.56102514 0.55101313 1 0 -0.07909 -0.114709 0 3.943813 0
99
+ N N66 1 0.79218156 0.00809404 0.82378110 1 0 -0.341951 -0.195476 0 3.626008 0
100
+ N N67 1 0.20047174 0.00801317 0.67596877 1 0 -0.341834 -0.194654 0 3.623651 0
101
+ N N68 1 0.20781913 0.99190632 0.17622061 1 0 -0.341982 -0.195557 0 3.625924 0
102
+ N N69 1 0.79952581 0.99199372 0.32402950 1 0 -0.341957 -0.194781 0 3.623888 0
103
+ N N70 1 0.29539561 0.41084241 0.74963124 1 0 0.086948 0.700476 0 4.449738 0
104
+ N N71 1 0.70460144 0.58915794 0.25036656 1 0 0.086948 0.70057 0 4.449686 0
105
+ O O72 1 0.12156005 0.34040123 0.75382029 1 0 -0.207416 -0.459553 0 2.038479 0
106
+ O O73 1 0.53966468 0.33969043 0.74594014 1 0 -0.207971 -0.460317 0 2.040625 0
107
+ O O74 1 0.87844638 0.65959150 0.24618079 1 0 -0.207422 -0.459572 0 2.038463 0
108
+ O O75 1 0.46033365 0.66031863 0.25405865 1 0 -0.207926 -0.460306 0 2.040603 0
109
+ O O76 1 0.22720050 0.54803176 0.74915541 1 0 -0.21543 -0.46369 0 1.903205 0
110
+ O O77 1 0.77278969 0.45196749 0.25083741 1 0 -0.215461 -0.46375 0 1.903203 0
qmof_database/relaxed_structures/qmof-369e546.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH8C15O6F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.68032987
5
+ _cell_length_b 15.22230160
6
+ _cell_length_c 17.77005221
7
+ _cell_angle_alpha 88.62923118
8
+ _cell_angle_beta 80.32458523
9
+ _cell_angle_gamma 78.76113835
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH8C15O6F
12
+ _chemical_formula_sum 'Al2 H16 C30 O12 F2'
13
+ _cell_volume 1747.09945611
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 0.50000351 0.50000508 0.49999904 1 2.504211 0 0.405201 1.642274 0 2.5727 0
35
+ Al Al1 1 0.00001177 0.49999514 0.49999186 1 2.505281 0 0.397344 1.647028 0 2.580183 0
36
+ H H2 1 0.24331673 0.43170502 0.58065583 1 0.620887 0 0.354059 0.433193 0 0.851361 0
37
+ H H3 1 0.75671470 0.56830105 0.41933229 1 0.620835 0 0.354334 0.433584 0 0.851456 0
38
+ H H4 1 0.67795095 0.46323758 0.27152143 1 0.130991 0 0.115079 0.122037 0 0.995329 0
39
+ H H5 1 0.75730023 0.45793478 0.12939407 1 0.093364 0 0.107958 0.112673 0 0.993619 0
40
+ H H6 1 0.10426348 0.54720313 0.12259570 1 0.09982 0 0.115601 0.140438 0 0.981101 0
41
+ H H7 1 0.89587668 0.45292001 0.87737345 1 0.099983 0 0.115588 0.140325 0 0.981581 0
42
+ H H8 1 0.32207170 0.53671705 0.72848268 1 0.130694 0 0.115041 0.12205 0 0.995524 0
43
+ H H9 1 0.24276780 0.54201409 0.87061168 1 0.094083 0 0.107997 0.112605 0 0.993546 0
44
+ H H10 1 0.70256663 0.93366907 0.52275219 1 0.086841 0 0.104197 0.119 0 1.024325 0
45
+ H H11 1 0.29737686 0.06629333 0.47709040 1 0.087183 0 0.104354 0.119256 0 1.023935 0
46
+ H H12 1 0.56781680 0.22474884 0.49913193 1 0.168947 0 0.104476 0.114808 0 1.040352 0
47
+ H H13 1 0.64134137 0.06198139 0.50971388 1 0.05708 0 0.097014 0.096729 0 1.039948 0
48
+ H H14 1 0.43210964 0.77527866 0.50101901 1 0.170038 0 0.104435 0.114645 0 1.040417 0
49
+ H H15 1 0.35853393 0.93804558 0.49049232 1 0.057484 0 0.097177 0.096874 0 1.039838 0
50
+ H H16 1 0.80322765 0.70048923 0.53516070 1 0.67207 0 0.314779 0.360656 0 0.958598 0
51
+ H H17 1 0.19678850 0.29947463 0.46473488 1 0.673063 0 0.314533 0.360507 0 0.958269 0
52
+ C C18 1 0.83525357 0.33751215 0.48371896 1 1.473441 0 0.258153 0.645308 0 4.09116 0
53
+ C C19 1 0.68526050 0.49480263 0.63755120 1 1.589039 0 0.271732 0.665167 0 4.090578 0
54
+ C C20 1 0.16473917 0.66248072 0.51629197 1 1.473484 0 0.258154 0.645506 0 4.090838 0
55
+ C C21 1 0.31476559 0.50521143 0.36243530 1 1.588789 0 0.271701 0.665095 0 4.090499 0
56
+ C C22 1 0.35062860 0.50533452 0.27746574 1 0.11458 0 -0.01859 -0.15964 0 3.952226 0
57
+ C C23 1 0.55435292 0.48057332 0.23775900 1 -0.083238 0 -0.071715 -0.054515 0 3.981502 0
58
+ C C24 1 0.59850560 0.47803986 0.15877640 1 -0.028802 0 -0.083978 -0.140866 0 3.946914 0
59
+ C C25 1 0.43720302 0.50170113 0.11547728 1 0.175988 0 0.008926 0.172857 0 4.118986 0
60
+ C C26 1 0.23226841 0.52734688 0.15401056 1 0.114613 0 -0.091782 -0.258718 0 3.928387 0
61
+ C C27 1 0.19277764 0.52840736 0.23314706 1 0.331901 0 0.114691 0.294948 0 4.034246 0
62
+ C C28 1 0.48035847 0.50048855 0.03481349 1 -0.567394 0 -0.036193 -0.096361 0 4.091973 0
63
+ C C29 1 0.51978150 0.49954905 0.96517681 1 0.083037 0 -0.035679 -0.095895 0 4.091926 0
64
+ C C30 1 0.56290232 0.49833559 0.88451203 1 0.176417 0 0.008721 0.172447 0 4.120019 0
65
+ C C31 1 0.76783488 0.47274538 0.84596954 1 0.112433 0 -0.091811 -0.258339 0 3.929455 0
66
+ C C32 1 0.80730016 0.47168409 0.76683311 1 0.331064 0 0.114668 0.294399 0 4.035425 0
67
+ C C33 1 0.64941024 0.49470113 0.72252249 1 0.116306 0 -0.018654 -0.159279 0 3.952073 0
68
+ C C34 1 0.44567931 0.51941546 0.76223758 1 -0.082644 0 -0.07164 -0.054613 0 3.981101 0
69
+ C C35 1 0.40157170 0.52194725 0.84122450 1 -0.028465 0 -0.084058 -0.140726 0 3.946612 0
70
+ C C36 1 0.11385663 0.76077158 0.51617833 1 0.016964 0 -0.03938 -0.207475 0 3.997325 0
71
+ C C37 1 0.88608925 0.23922799 0.48384510 1 0.017153 0 -0.039201 -0.20696 0 3.997145 0
72
+ C C38 1 0.90593014 0.80795959 0.52341393 1 0.532978 0 0.093461 0.323688 0 4.064283 0
73
+ C C39 1 0.86468385 0.90139201 0.51725038 1 -0.056459 0 -0.103055 -0.254746 0 3.921571 0
74
+ C C40 1 0.09402135 0.19201985 0.47654119 1 0.531926 0 0.093606 0.323702 0 4.063837 0
75
+ C C41 1 0.13525915 0.09858851 0.48269346 1 -0.055376 0 -0.103311 -0.255086 0 3.921814 0
76
+ C C42 1 0.72728855 0.18935332 0.49512362 1 -0.109467 0 -0.084389 -0.055004 0 4.00402 0
77
+ C C43 1 0.77026046 0.09710734 0.50079356 1 -0.010411 0 -0.106447 -0.167887 0 3.999643 0
78
+ C C44 1 0.27263805 0.81066381 0.50497814 1 -0.111549 0 -0.084168 -0.054322 0 4.003282 0
79
+ C C45 1 0.22963593 0.90290727 0.49932499 1 -0.009472 0 -0.106813 -0.168541 0 4.000212 0
80
+ C C46 1 0.02353582 0.95059680 0.50422054 1 0.037071 0 0.001468 0.10271 0 3.992529 0
81
+ C C47 1 0.97637373 0.04939677 0.49581514 1 -0.006431 0 0.001349 0.102445 0 3.992626 0
82
+ O O48 1 0.64677164 0.37725012 0.49473322 1 -1.264879 0 -0.234729 -0.582659 0 2.342244 0
83
+ O O49 1 0.87089868 0.48439005 0.60251211 1 -1.256008 0 -0.235159 -0.598953 0 2.367276 0
84
+ O O50 1 0.00994162 0.62090618 0.52564272 1 -1.262385 0 -0.242133 -0.615522 0 2.387112 0
85
+ O O51 1 0.47514316 0.49425366 0.39427228 1 -1.254758 0 -0.231419 -0.587411 0 2.331207 0
86
+ O O52 1 0.35324122 0.62275925 0.50529150 1 -1.265052 0 -0.234552 -0.582553 0 2.341839 0
87
+ O O53 1 0.12911003 0.51560572 0.39747117 1 -1.255568 0 -0.235172 -0.598817 0 2.366984 0
88
+ O O54 1 0.99007206 0.37908223 0.47434049 1 -1.262711 0 -0.242101 -0.615477 0 2.386939 0
89
+ O O55 1 0.52486905 0.50575520 0.60572662 1 -1.255142 0 -0.231416 -0.587359 0 2.331211 0
90
+ O O56 1 0.25554054 0.45677439 0.52973859 1 -1.423201 0 -0.448946 -0.992043 0 2.180847 0
91
+ O O57 1 0.74448273 0.54322282 0.47024534 1 -1.42315 0 -0.449332 -0.992552 0 2.181154 0
92
+ O O58 1 0.74277708 0.76619954 0.53549021 1 -1.180007 0 -0.343827 -0.438661 0 2.300137 0
93
+ O O59 1 0.25721681 0.23376183 0.46438784 1 -1.179873 0 -0.343646 -0.438504 0 2.299054 0
94
+ F F60 1 0.99158067 0.55456159 0.26638582 1 -0.62847 0 -0.091357 -0.138843 0 1.35846 0
95
+ F F61 1 0.00850737 0.44558806 0.73358083 1 -0.629125 0 -0.091143 -0.138629 0 1.359128 0
qmof_database/relaxed_structures/qmof-369fa70.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C14S2N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.60044396
5
+ _cell_length_b 11.19848268
6
+ _cell_length_c 11.96040656
7
+ _cell_angle_alpha 85.33858706
8
+ _cell_angle_beta 73.96063335
9
+ _cell_angle_gamma 72.81772083
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C14S2N2O5
12
+ _chemical_formula_sum 'Cd2 H28 C28 S4 N4 O10'
13
+ _cell_volume 811.71898012
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 0.93432375 0.75000352 0.74999570 1 0 1.128067 0 1.655011 0 0 0.933612 0 2.091571 0 0 0.990386 0 2.041524 0 0 0.772987 0.893445 0 2.125654 0
49
+ Cd Cd1 1 0.06567780 0.24999588 0.25000634 1 0 1.128103 0 1.655004 0 0 0.933686 0 2.09156 0 0 0.990457 0 2.041512 0 0 0.773011 0.893526 0 2.125646 0
50
+ H H2 1 0.50787556 0.77449649 0.68608096 1 0 0.443589 0 0.848796 0 0 0.409867 0 0.916876 0 0 0.421619 0 0.899598 0 0 0.29237 0.401487 0 0.929189 0
51
+ H H3 1 0.46823577 0.72574423 0.81404840 1 0 0.44237 0 0.850332 0 0 0.408269 0 0.919012 0 0 0.420086 0 0.901658 0 0 0.291602 0.399902 0 0.931259 0
52
+ H H4 1 0.49211276 0.22551037 0.31392342 1 0 0.443615 0 0.848758 0 0 0.409889 0 0.916851 0 0 0.421641 0 0.899573 0 0 0.292366 0.401508 0 0.929164 0
53
+ H H5 1 0.53176641 0.27425705 0.18595341 1 0 0.442311 0 0.850394 0 0 0.408236 0 0.919041 0 0 0.420054 0 0.901685 0 0 0.291586 0.399871 0 0.931286 0
54
+ H H6 1 0.01297793 0.69709625 0.41417045 1 0 0.124292 0 0.971239 0 0 0.132201 0 1.033518 0 0 0.13639 0 1.031843 0 0 0.103868 0.129108 0 1.035058 0
55
+ H H7 1 0.62453504 0.80297749 0.08522405 1 0 0.125365 0 0.970387 0 0 0.132718 0 1.033258 0 0 0.136892 0 1.031602 0 0 0.103664 0.129641 0 1.034792 0
56
+ H H8 1 0.98701255 0.30291262 0.58582009 1 0 0.124172 0 0.971423 0 0 0.132141 0 1.033616 0 0 0.13633 0 1.031946 0 0 0.103851 0.12905 0 1.035151 0
57
+ H H9 1 0.37545644 0.19701999 0.91478383 1 0 0.125421 0 0.970531 0 0 0.132828 0 1.03332 0 0 0.137006 0 1.031656 0 0 0.103689 0.129753 0 1.034854 0
58
+ H H10 1 0.18202865 0.47163377 0.35390543 1 0 0.077781 0 0.939832 0 0 0.087342 0 1.003737 0 0 0.089833 0 1.001309 0 0 0.114229 0.085504 0 1.00548 0
59
+ H H11 1 0.50748741 0.02833971 0.14564847 1 0 0.077141 0 0.941268 0 0 0.086852 0 1.004784 0 0 0.089275 0 1.00246 0 0 0.114281 0.085012 0 1.006532 0
60
+ H H12 1 0.81795070 0.52837213 0.64610205 1 0 0.077645 0 0.939802 0 0 0.087235 0 1.003706 0 0 0.089728 0 1.001275 0 0 0.114245 0.085443 0 1.005399 0
61
+ H H13 1 0.49249825 0.97165683 0.85436037 1 0 0.077188 0 0.941099 0 0 0.086883 0 1.004639 0 0 0.089304 0 1.002309 0 0 0.114272 0.085011 0 1.006421 0
62
+ H H14 1 0.61052752 0.45212412 0.28637172 1 0 0.083457 0 0.954289 0 0 0.088406 0 1.025567 0 0 0.091593 0 1.021964 0 0 0.113408 0.086174 0 1.027966 0
63
+ H H15 1 0.84870539 0.04785597 0.21414002 1 0 0.083954 0 0.953299 0 0 0.08915 0 1.024206 0 0 0.092373 0 1.020588 0 0 0.113742 0.086794 0 1.026819 0
64
+ H H16 1 0.38949069 0.54788293 0.71361305 1 0 0.083644 0 0.954219 0 0 0.088512 0 1.02556 0 0 0.091732 0 1.021923 0 0 0.113435 0.086278 0 1.027963 0
65
+ H H17 1 0.15128795 0.95214722 0.78585715 1 0 0.083965 0 0.953403 0 0 0.08915 0 1.024311 0 0 0.092374 0 1.02069 0 0 0.113754 0.086792 0 1.026925 0
66
+ H H18 1 0.41925514 0.67295721 0.34087741 1 0 0.104802 0 0.975906 0 0 0.114322 0 1.040146 0 0 0.117126 0 1.040155 0 0 0.102526 0.112304 0 1.040398 0
67
+ H H19 1 0.93315177 0.82719948 0.15945573 1 0 0.10337 0 0.976797 0 0 0.1128 0 1.041312 0 0 0.115533 0 1.041392 0 0 0.101879 0.1107 0 1.041678 0
68
+ H H20 1 0.58075974 0.32704706 0.65910471 1 0 0.104841 0 0.975905 0 0 0.114365 0 1.040132 0 0 0.117168 0 1.040143 0 0 0.102571 0.112332 0 1.040399 0
69
+ H H21 1 0.06684821 0.17279991 0.84054822 1 0 0.103455 0 0.976766 0 0 0.112877 0 1.041284 0 0 0.115611 0 1.04136 0 0 0.101908 0.110775 0 1.041647 0
70
+ H H22 1 0.26923390 0.86702967 0.35681361 1 0 0.114518 0 0.968494 0 0 0.125171 0 1.034758 0 0 0.126397 0 1.036159 0 0 0.098349 0.124378 0 1.033849 0
71
+ H H23 1 0.99305429 0.63310361 0.14304457 1 0 0.115059 0 0.966671 0 0 0.124956 0 1.033753 0 0 0.126213 0 1.035114 0 0 0.098171 0.12411 0 1.032882 0
72
+ H H24 1 0.73073490 0.13297528 0.64319555 1 0 0.114483 0 0.968377 0 0 0.125062 0 1.034751 0 0 0.126289 0 1.036153 0 0 0.098259 0.124268 0 1.033838 0
73
+ H H25 1 0.00696605 0.36689291 0.85696567 1 0 0.115079 0 0.966667 0 0 0.124989 0 1.033765 0 0 0.126249 0 1.035126 0 0 0.098214 0.124143 0 1.032888 0
74
+ H H26 1 0.23849348 0.99472892 0.44280642 1 0 0.151556 0 0.955381 0 0 0.16145 0 1.019477 0 0 0.165005 0 1.01758 0 0 0.109583 0.158878 0 1.021025 0
75
+ H H27 1 0.17633393 0.50526528 0.05736369 1 0 0.151487 0 0.955722 0 0 0.161228 0 1.020055 0 0 0.164775 0 1.01818 0 0 0.109651 0.158682 0 1.021492 0
76
+ H H28 1 0.76150236 0.00525371 0.55719095 1 0 0.151585 0 0.955353 0 0 0.161458 0 1.019453 0 0 0.165017 0 1.01755 0 0 0.109571 0.158884 0 1.021002 0
77
+ H H29 1 0.82367646 0.49474160 0.94263900 1 0 0.151512 0 0.955608 0 0 0.161318 0 1.019873 0 0 0.16487 0 1.017998 0 0 0.10973 0.158772 0 1.021306 0
78
+ C C30 1 0.92152222 0.64594070 0.38340845 1 0 -0.178972 0 3.710185 0 0 -0.196546 0 3.961864 0 0 -0.205317 0 3.980859 0 0 -0.096016 -0.190598 0 3.949076 0
79
+ C C31 1 0.45105275 0.85410095 0.11614640 1 0 -0.1805 0 3.713297 0 0 -0.197844 0 3.964828 0 0 -0.206587 0 3.983878 0 0 -0.09659 -0.192291 0 3.952325 0
80
+ C C32 1 0.07846576 0.35406999 0.61658569 1 0 -0.178933 0 3.710014 0 0 -0.19657 0 3.961772 0 0 -0.205343 0 3.980764 0 0 -0.096137 -0.190624 0 3.948997 0
81
+ C C33 1 0.54893279 0.14589267 0.88387436 1 0 -0.180499 0 3.712881 0 0 -0.197881 0 3.964313 0 0 -0.206622 0 3.983364 0 0 -0.096622 -0.192332 0 3.951796 0
82
+ C C34 1 0.01340213 0.52099067 0.35223939 1 0 0.127039 0 3.744417 0 0 0.095885 0 3.999702 0 0 0.10437 0 4.017668 0 0 0.039214 0.090458 0 3.987182 0
83
+ C C35 1 0.38663074 0.97899536 0.14747294 1 0 0.128945 0 3.742709 0 0 0.098038 0 3.997939 0 0 0.106553 0 4.015788 0 0 0.039676 0.092532 0 3.985754 0
84
+ C C36 1 0.98659532 0.47901999 0.64775833 1 0 0.127256 0 3.744183 0 0 0.096063 0 3.999542 0 0 0.104552 0 4.017502 0 0 0.039217 0.090596 0 3.987021 0
85
+ C C37 1 0.61337255 0.02099746 0.85253347 1 0 0.128894 0 3.742725 0 0 0.097984 0 3.997923 0 0 0.106502 0 4.015771 0 0 0.039734 0.092505 0 3.985743 0
86
+ C C38 1 0.69387597 0.50938311 0.31572947 1 0 0.137791 0 3.721737 0 0 0.106856 0 3.974087 0 0 0.11617 0 3.990419 0 0 0.042759 0.100752 0 3.963023 0
87
+ C C39 1 0.01885643 0.99071214 0.18450292 1 0 0.135117 0 3.721754 0 0 0.104105 0 3.974482 0 0 0.113338 0 3.990812 0 0 0.040626 0.098096 0 3.963318 0
88
+ C C40 1 0.30613879 0.49061823 0.68426458 1 0 0.137537 0 3.721886 0 0 0.106672 0 3.974188 0 0 0.115957 0 3.990515 0 0 0.042725 0.100568 0 3.963118 0
89
+ C C41 1 0.98114578 0.00928908 0.81550475 1 0 0.134974 0 3.721596 0 0 0.103967 0 3.974317 0 0 0.113201 0 3.990648 0 0 0.040536 0.097958 0 3.963156 0
90
+ C C42 1 0.58789772 0.63369074 0.34627060 1 0 -0.18214 0 3.739129 0 0 -0.19945 0 3.987016 0 0 -0.208459 0 4.008106 0 0 -0.098911 -0.193868 0 3.973175 0
91
+ C C43 1 0.06787746 0.86644993 0.15390341 1 0 -0.179397 0 3.737972 0 0 -0.196836 0 3.985904 0 0 -0.20574 0 4.007033 0 0 -0.097816 -0.191118 0 3.971949 0
92
+ C C44 1 0.41212660 0.36631356 0.65370757 1 0 -0.182044 0 3.738985 0 0 -0.19933 0 3.986808 0 0 -0.208342 0 4.007911 0 0 -0.098959 -0.193741 0 3.972971 0
93
+ C C45 1 0.93211450 0.13355597 0.84610382 1 0 -0.179425 0 3.738099 0 0 -0.196888 0 3.986011 0 0 -0.205791 0 4.007142 0 0 -0.097844 -0.19117 0 3.972048 0
94
+ C C46 1 0.70341085 0.70604788 0.37936691 1 0 0.086877 0 3.782054 0 0 0.102112 0 4.037451 0 0 0.110575 0 4.056524 0 0 0.008574 0.096398 0 4.024453 0
95
+ C C47 1 0.28901542 0.79400160 0.12049290 1 0 0.0856 0 3.782805 0 0 0.101525 0 4.037131 0 0 0.109864 0 4.056396 0 0 0.008983 0.095968 0 4.024095 0
96
+ C C48 1 0.29657584 0.29395914 0.62062182 1 0 0.086842 0 3.781752 0 0 0.102035 0 4.037229 0 0 0.1105 0 4.056302 0 0 0.008681 0.096323 0 4.024224 0
97
+ C C49 1 0.71099123 0.20599392 0.87952451 1 0 0.085486 0 3.782626 0 0 0.10147 0 4.036873 0 0 0.109803 0 4.056148 0 0 0.008991 0.095928 0 4.023815 0
98
+ C C50 1 0.30909084 0.89246871 0.43310705 1 0 -0.332037 0 3.661466 0 0 -0.362216 0 3.912991 0 0 -0.367499 0 3.918684 0 0 -0.161377 -0.35878 0 3.909151 0
99
+ C C51 1 0.13486946 0.60752949 0.06682149 1 0 -0.332158 0 3.660599 0 0 -0.361056 0 3.911731 0 0 -0.366386 0 3.917503 0 0 -0.160823 -0.357596 0 3.907913 0
100
+ C C52 1 0.69091081 0.10752427 0.56688203 1 0 -0.331926 0 3.661202 0 0 -0.36205 0 3.912762 0 0 -0.367332 0 3.918454 0 0 -0.161216 -0.358603 0 3.908902 0
101
+ C C53 1 0.86512421 0.39246992 0.93318092 1 0 -0.33226 0 3.66069 0 0 -0.361191 0 3.911802 0 0 -0.366536 0 3.917595 0 0 -0.160936 -0.357728 0 3.907976 0
102
+ C C54 1 0.19610363 0.83320078 0.54273539 1 0 0.700924 0 3.881603 0 0 0.653496 0 4.178394 0 0 0.686749 0 4.172757 0 0 0.194654 0.630944 0 4.181497 0
103
+ C C55 1 0.07212373 0.66650197 0.95715920 1 0 0.6985 0 3.882393 0 0 0.649924 0 4.180785 0 0 0.68321 0 4.175153 0 0 0.193515 0.62741 0 4.183688 0
104
+ C C56 1 0.80388952 0.16679968 0.45725448 1 0 0.700965 0 3.881832 0 0 0.653505 0 4.178655 0 0 0.686757 0 4.173019 0 0 0.194735 0.630948 0 4.181755 0
105
+ C C57 1 0.92786840 0.33350674 0.04284782 1 0 0.698272 0 3.882482 0 0 0.649692 0 4.180917 0 0 0.682979 0 4.175289 0 0 0.193391 0.627179 0 4.18382 0
106
+ S S58 1 0.59925434 0.86528696 0.41057011 1 0 0.077872 0 2.466068 0 0 0.076579 0 2.806129 0 0 0.071571 0 2.806902 0 0 0.044878 0.080547 0 2.805353 0
107
+ S S59 1 0.37529529 0.63474250 0.08917237 1 0 0.078749 0 2.466628 0 0 0.076967 0 2.806493 0 0 0.072036 0 2.807364 0 0 0.044788 0.080711 0 2.805613 0
108
+ S S60 1 0.40073185 0.13472106 0.58941111 1 0 0.077775 0 2.466053 0 0 0.076497 0 2.806106 0 0 0.071486 0 2.806885 0 0 0.04478 0.080462 0 2.805323 0
109
+ S S61 1 0.62471458 0.36526543 0.91081779 1 0 0.078831 0 2.466731 0 0 0.077021 0 2.8066 0 0 0.072096 0 2.807481 0 0 0.044794 0.080759 0 2.805712 0
110
+ N N62 1 0.90373453 0.45302000 0.31740930 1 0 -0.348934 0 3.262545 0 0 -0.269087 0 3.524566 0 0 -0.289651 0 3.542313 0 0 -0.341747 -0.254989 0 3.512219 0
111
+ N N63 1 0.17403841 0.04700645 0.18262531 1 0 -0.347801 0 3.260276 0 0 -0.268508 0 3.523114 0 0 -0.289059 0 3.540838 0 0 -0.341016 -0.254593 0 3.510826 0
112
+ N N64 1 0.09627191 0.54698222 0.68259180 1 0 -0.348924 0 3.262627 0 0 -0.269053 0 3.524583 0 0 -0.28962 0 3.542341 0 0 -0.341689 -0.25496 0 3.51226 0
113
+ N N65 1 0.82595515 0.95299003 0.81738902 1 0 -0.347637 0 3.260308 0 0 -0.26831 0 3.523088 0 0 -0.28886 0 3.540816 0 0 -0.340955 -0.254395 0 3.510787 0
114
+ O O66 1 0.28811604 0.79726840 0.62440153 1 0 -0.675094 0 2.033159 0 0 -0.611426 0 2.272252 0 0 -0.640234 0 2.263816 0 0 -0.324696 -0.591129 0 2.277095 0
115
+ O O67 1 0.20978822 0.70236125 0.87537087 1 0 -0.674575 0 2.036712 0 0 -0.610096 0 2.275838 0 0 -0.639073 0 2.267722 0 0 -0.324604 -0.589822 0 2.28057 0
116
+ O O68 1 0.71187922 0.20274035 0.37560083 1 0 -0.675079 0 2.033482 0 0 -0.611404 0 2.272611 0 0 -0.640213 0 2.264183 0 0 -0.324692 -0.591111 0 2.277462 0
117
+ O O69 1 0.79020398 0.29763171 0.12462133 1 0 -0.674425 0 2.036759 0 0 -0.61 0 2.275991 0 0 -0.638976 0 2.267871 0 0 -0.32458 -0.589724 0 2.280724 0
118
+ O O70 1 0.00429995 0.82687456 0.54756113 1 0 -0.648527 0 1.96038 0 0 -0.586122 0 2.197663 0 0 -0.614965 0 2.190111 0 0 -0.329624 -0.565978 0 2.202227 0
119
+ O O71 1 0.87881389 0.67273153 0.95235930 1 0 -0.647268 0 1.959353 0 0 -0.584358 0 2.196779 0 0 -0.613128 0 2.189224 0 0 -0.328635 -0.563971 0 2.201072 0
120
+ O O72 1 0.99570492 0.17312765 0.45244105 1 0 -0.648629 0 1.960233 0 0 -0.586192 0 2.197493 0 0 -0.615039 0 2.189947 0 0 -0.329699 -0.566062 0 2.202099 0
121
+ O O73 1 0.12118642 0.32726408 0.04764904 1 0 -0.647188 0 1.959412 0 0 -0.584284 0 2.196833 0 0 -0.613049 0 2.189273 0 0 -0.328565 -0.563912 0 2.201171 0
122
+ O O74 1 0.58075532 0.75034138 0.75013696 1 0 -0.85688 0 1.814963 0 0 -0.790346 0 2.012977 0 0 -0.811904 0 1.974891 0 0 -0.59615 -0.775247 0 2.039444 0
123
+ O O75 1 0.41924354 0.24965710 0.24986471 1 0 -0.856822 0 1.814966 0 0 -0.790328 0 2.012969 0 0 -0.811873 0 1.974858 0 0 -0.596122 -0.775224 0 2.039431 0
qmof_database/relaxed_structures/qmof-398c96b.cif ADDED
@@ -0,0 +1,160 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C27(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.36050792
5
+ _cell_length_b 11.27228585
6
+ _cell_length_c 13.00070000
7
+ _cell_angle_alpha 100.39106809
8
+ _cell_angle_beta 92.61010086
9
+ _cell_angle_gamma 109.17141807
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C27(NO4)2
12
+ _chemical_formula_sum 'Zn2 H36 C54 N4 O16'
13
+ _cell_volume 1131.02177148
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.25670806 0.41020062 0.37788194 1 0 1.044407 0 1.803749 0 0 0.86796 0 2.246775 0 0 0.914992 0 2.194167 0 1.315535 0 0.684255 0.835147 0 2.282847 0
50
+ Zn Zn1 1 0.74329033 0.58979815 0.62211898 1 0 1.044372 0 1.803775 0 0 0.867938 0 2.246793 0 0 0.914967 0 2.194185 0 1.315485 0 0.684261 0.835124 0 2.282865 0
51
+ H H2 1 0.67539958 0.08307291 0.06932114 1 0 0.098789 0 0.952136 0 0 0.108953 0 1.014553 0 0 0.11217 0 1.011703 0 0.10115 0 0.105136 0.106623 0 1.0166 0
52
+ H H3 1 0.32459989 0.91692298 0.93067859 1 0 0.098829 0 0.952115 0 0 0.109008 0 1.014527 0 0 0.112224 0 1.011677 0 0.101057 0 0.105169 0.106677 0 1.016575 0
53
+ H H4 1 0.80663586 0.32091738 0.10412892 1 0 0.104337 0 0.985648 0 0 0.114536 0 1.04832 0 0 0.1171 0 1.048358 0 0.103758 0 0.102023 0.112695 0 1.04848 0
54
+ H H5 1 0.19336526 0.67907947 0.89586870 1 0 0.104407 0 0.985593 0 0 0.114549 0 1.048329 0 0 0.11711 0 1.048367 0 0.103895 0 0.102035 0.112708 0 1.048491 0
55
+ H H6 1 0.57582185 0.52018560 0.14903122 1 0 0.120375 0 0.949869 0 0 0.130607 0 1.011213 0 0 0.134238 0 1.008886 0 0.093221 0 0.110122 0.127911 0 1.013138 0
56
+ H H7 1 0.42418177 0.47981412 0.85096230 1 0 0.120381 0 0.94985 0 0 0.130576 0 1.011248 0 0 0.134218 0 1.008909 0 0.093468 0 0.110106 0.127879 0 1.013171 0
57
+ H H8 1 0.64412194 0.62045716 0.99306958 1 0 0.085774 0 0.959898 0 0 0.098664 0 1.017222 0 0 0.100855 0 1.01619 0 0.060847 0 0.10328 0.097091 0 1.017993 0
58
+ H H9 1 0.35588582 0.37954640 0.00692774 1 0 0.085761 0 0.959898 0 0 0.098639 0 1.017232 0 0 0.100831 0 1.016198 0 0.060873 0 0.103274 0.097067 0 1.018003 0
59
+ H H10 1 0.94513940 0.69847847 0.95172829 1 0 0.090259 0 0.96064 0 0 0.099292 0 1.02538 0 0 0.101908 0 1.025187 0 0.067721 0 0.098269 0.097428 0 1.025659 0
60
+ H H11 1 0.05486934 0.30152989 0.04827135 1 0 0.090211 0 0.960725 0 0 0.099221 0 1.025485 0 0 0.101837 0 1.025293 0 0.067817 0 0.098252 0.097357 0 1.025763 0
61
+ H H12 1 0.17709056 0.68177711 0.07184371 1 0 0.104296 0 0.951017 0 0 0.112445 0 1.015317 0 0 0.115975 0 1.012826 0 0.139245 0 0.105882 0.109885 0 1.01717 0
62
+ H H13 1 0.82291448 0.31822838 0.92815691 1 0 0.104293 0 0.951064 0 0 0.112463 0 1.015319 0 0 0.116016 0 1.012801 0 0.139235 0 0.105885 0.109866 0 1.017212 0
63
+ H H14 1 0.48099993 0.11066851 0.36971818 1 0 0.101251 0 0.946389 0 0 0.10944 0 1.013399 0 0 0.113226 0 1.00977 0 0.089635 0 0.104364 0.106704 0 1.015993 0
64
+ H H15 1 0.51900500 0.88933409 0.63028353 1 0 0.101221 0 0.946376 0 0 0.109389 0 1.013412 0 0 0.113177 0 1.009779 0 0.089617 0 0.104334 0.106652 0 1.016006 0
65
+ H H16 1 0.02720305 0.38887582 0.56498220 1 0 0.106343 0 0.944969 0 0 0.10665 0 1.017327 0 0 0.110496 0 1.013077 0 0.155391 0 0.123339 0.103734 0 1.020573 0
66
+ H H17 1 0.97279252 0.61112198 0.43502079 1 0 0.106316 0 0.944969 0 0 0.106641 0 1.017311 0 0 0.110489 0 1.013058 0 0.155389 0 0.123343 0.103724 0 1.020557 0
67
+ H H18 1 0.79845226 0.20877812 0.61970962 1 0 0.109404 0 0.977977 0 0 0.117519 0 1.040098 0 0 0.120538 0 1.039543 0 0.117781 0 0.106901 0.115312 0 1.040673 0
68
+ H H19 1 0.20154450 0.79121968 0.38029340 1 0 0.109406 0 0.977985 0 0 0.117533 0 1.040083 0 0 0.120549 0 1.039532 0 0.117737 0 0.106919 0.115326 0 1.040658 0
69
+ H H20 1 0.71095849 0.98751858 0.50909427 1 0 0.105462 0 0.92272 0 0 0.119863 0 0.97648 0 0 0.122844 0 0.974055 0 0.09727 0 0.114103 0.117581 0 0.978373 0
70
+ H H21 1 0.28903991 0.01248018 0.49090742 1 0 0.10545 0 0.922722 0 0 0.119846 0 0.976486 0 0 0.122826 0 0.974063 0 0.097291 0 0.114102 0.117561 0 0.978384 0
71
+ H H22 1 0.87962774 0.81603317 0.18110611 1 0 0.092605 0 0.999921 0 0 0.102942 0 1.06283 0 0 0.104041 0 1.065448 0 0.09019 0 0.098392 0.102075 0 1.06114 0
72
+ H H23 1 0.12036630 0.18396656 0.81889328 1 0 0.092605 0 0.99995 0 0 0.102937 0 1.062872 0 0 0.104036 0 1.065491 0 0.090194 0 0.098377 0.102071 0 1.061181 0
73
+ H H24 1 0.74395072 0.84162043 0.34444240 1 0 0.11178 0 0.923805 0 0 0.126686 0 0.974072 0 0 0.129928 0 0.972734 0 0.09288 0 0.1118 0.124249 0 0.975256 0
74
+ H H25 1 0.25604724 0.15837738 0.65555835 1 0 0.111767 0 0.923842 0 0 0.126656 0 0.974132 0 0 0.129895 0 0.972797 0 0.09292 0 0.111788 0.124222 0 0.975311 0
75
+ H H26 1 0.09092558 0.91535143 0.05970841 1 0 0.09479 0 0.954971 0 0 0.107159 0 1.015647 0 0 0.109211 0 1.015203 0 0.078412 0 0.106515 0.105673 0 1.015973 0
76
+ H H27 1 0.90906770 0.08464925 0.94029188 1 0 0.094778 0 0.954971 0 0 0.107188 0 1.015611 0 0 0.10924 0 1.015167 0 0.07875 0 0.106526 0.105701 0 1.01593 0
77
+ H H28 1 0.31435728 0.11266630 0.02426185 1 0 0.122925 0 0.95953 0 0 0.131403 0 1.020378 0 0 0.135116 0 1.018678 0 0.155163 0 0.110334 0.128719 0 1.02175 0
78
+ H H29 1 0.68563556 0.88733342 0.97573828 1 0 0.122927 0 0.959492 0 0 0.131381 0 1.020373 0 0 0.135093 0 1.018676 0 0.155075 0 0.110318 0.128698 0 1.021742 0
79
+ H H30 1 0.38917033 0.31811798 0.15804731 1 0 0.072524 0 0.943065 0 0 0.081516 0 1.008602 0 0 0.083192 0 1.007455 0 0.101132 0 0.116958 0.080219 0 1.009498 0
80
+ H H31 1 0.61082328 0.68188079 0.84195347 1 0 0.072538 0 0.943115 0 0 0.081521 0 1.008661 0 0 0.083191 0 1.007527 0 0.101093 0 0.11695 0.080224 0 1.009558 0
81
+ H H32 1 0.42373553 0.58869797 0.30055315 1 0 0.40423 0 0.911765 0 0 0.373321 0 0.975376 0 0 0.385298 0 0.958088 0 0.641224 0 0.282901 0.364897 0 0.987516 0
82
+ H H33 1 0.57626526 0.41130079 0.69944707 1 0 0.404254 0 0.911727 0 0 0.373354 0 0.975322 0 0 0.385332 0 0.958031 0 0.641266 0 0.282933 0.364931 0 0.987461 0
83
+ H H34 1 0.52641939 0.59151465 0.40856129 1 0 0.409886 0 0.895887 0 0 0.380147 0 0.963157 0 0 0.392013 0 0.946005 0 0.646855 0 0.283759 0.371793 0 0.975201 0
84
+ H H35 1 0.47357977 0.40848315 0.59143719 1 0 0.409876 0 0.895884 0 0 0.380122 0 0.963187 0 0 0.39199 0 0.946033 0 0.646846 0 0.283733 0.371766 0 0.975235 0
85
+ H H36 1 0.36008079 0.79189073 0.24664397 1 0 0.401542 0 0.894982 0 0 0.367708 0 0.979783 0 0 0.380657 0 0.961442 0 0.641093 0 0.297813 0.358591 0 0.990103 0
86
+ H H37 1 0.63991967 0.20810995 0.75335730 1 0 0.401555 0 0.894955 0 0 0.367732 0 0.979737 0 0 0.38068 0 0.961401 0 0.641092 0 0.297819 0.358616 0 0.990056 0
87
+ C C38 1 0.66617801 0.14116816 0.14383286 1 0 -0.024873 0 3.749931 0 0 -0.051454 0 4.001362 0 0 -0.04635 0 4.018423 0 0.054485 0 -0.079463 -0.05445 0 3.98958 0
88
+ C C39 1 0.33382278 0.85883060 0.85616581 1 0 -0.024942 0 3.750072 0 0 -0.051565 0 4.001512 0 0 -0.046461 0 4.018571 0 0.054645 0 -0.079511 -0.05456 0 3.989728 0
89
+ C C40 1 0.73850873 0.27359444 0.16290022 1 0 -0.196603 0 3.75716 0 0 -0.218387 0 4.017862 0 0 -0.225819 0 4.036113 0 -0.13653 0 -0.106514 -0.213608 0 4.005653 0
90
+ C C41 1 0.26149446 0.72640432 0.83709776 1 0 -0.196712 0 3.757185 0 0 -0.218451 0 4.017909 0 0 -0.225875 0 4.036154 0 -0.13672 0 -0.106564 -0.213672 0 4.005699 0
91
+ C C42 1 0.72229576 0.34861283 0.25765740 1 0 0.310767 0 3.715391 0 0 0.284517 0 3.985351 0 0 0.300805 0 3.996092 0 0.463786 0 0.106375 0.273454 0 3.978116 0
92
+ C C43 1 0.27771025 0.65138690 0.74234081 1 0 0.31092 0 3.715189 0 0 0.284669 0 3.985111 0 0 0.300946 0 3.995857 0 0.463807 0 0.10644 0.273607 0 3.977879 0
93
+ C C44 1 0.83416841 0.53663448 0.19079229 1 0 0.266553 0 3.748236 0 0 0.251603 0 4.005975 0 0 0.263133 0 4.021477 0 0.397248 0 0.095845 0.243774 0 3.9954 0
94
+ C C45 1 0.16583194 0.46336332 0.80920161 1 0 0.266502 0 3.748188 0 0 0.251563 0 4.005886 0 0 0.26308 0 4.021402 0 0.397559 0 0.095896 0.243733 0 3.995315 0
95
+ C C46 1 0.70544006 0.55194191 0.12796116 1 0 -0.169206 0 3.721632 0 0 -0.192409 0 3.974297 0 0 -0.197559 0 3.992254 0 0.004316 0 -0.092691 -0.188978 0 3.962277 0
96
+ C C47 1 0.29456595 0.44805782 0.87203398 1 0 -0.16923 0 3.72175 0 0 -0.192416 0 3.974402 0 0 -0.197572 0 3.992351 0 0.004155 0 -0.092741 -0.18899 0 3.962395 0
97
+ C C48 1 0.74562469 0.60940068 0.04176587 1 0 -0.029059 0 3.756989 0 0 -0.042799 0 4.005161 0 0 -0.041203 0 4.024401 0 -0.095542 0 -0.080871 -0.043572 0 3.991876 0
98
+ C C49 1 0.25438383 0.39060193 0.95822979 1 0 -0.028994 0 3.756979 0 0 -0.042709 0 4.005099 0 0 -0.04111 0 4.024341 0 -0.095889 0 -0.080838 -0.043482 0 3.991814 0
99
+ C C50 1 0.91479744 0.65497447 0.02004064 1 0 -0.0969 0 3.779617 0 0 -0.11405 0 4.040339 0 0 -0.118217 0 4.061616 0 0.002696 0 -0.097362 -0.111349 0 4.025892 0
100
+ C C51 1 0.08521076 0.34503005 0.97995762 1 0 -0.096878 0 3.779586 0 0 -0.114021 0 4.040334 0 0 -0.118191 0 4.061625 0 0.002356 0 -0.097342 -0.111317 0 4.025874 0
101
+ C C52 1 0.04370265 0.64495960 0.08608835 1 0 -0.060164 0 3.740674 0 0 -0.083947 0 3.993143 0 0 -0.082945 0 4.013426 0 -0.049135 0 -0.083033 -0.084296 0 3.979323 0
102
+ C C53 1 0.95630109 0.35504300 0.91391101 1 0 -0.060185 0 3.740632 0 0 -0.083971 0 3.993041 0 0 -0.082991 0 4.013321 0 -0.049054 0 -0.083038 -0.084292 0 3.97924 0
103
+ C C54 1 0.00529410 0.58393438 0.17150869 1 0 -0.166811 0 3.739479 0 0 -0.151973 0 3.98196 0 0 -0.161887 0 4.003196 0 -0.023748 0 -0.021908 -0.145578 0 3.967723 0
104
+ C C55 1 0.99470952 0.41606534 0.82848791 1 0 -0.166725 0 3.739538 0 0 -0.151862 0 3.981986 0 0 -0.16177 0 4.003229 0 -0.023567 0 -0.021881 -0.145465 0 3.967739 0
105
+ C C56 1 0.14461173 0.56349568 0.23494510 1 0 0.673856 0 3.875419 0 0 0.617502 0 4.175258 0 0 0.65215 0 4.167027 0 1.592914 0 0.216313 0.59408 0 4.18013 0
106
+ C C57 1 0.85538547 0.43650308 0.76505501 1 0 0.673725 0 3.875542 0 0 0.61735 0 4.175407 0 0 0.651996 0 4.167182 0 1.592921 0 0.216296 0.593931 0 4.180276 0
107
+ C C58 1 0.60526599 0.36600924 0.43596953 1 0 0.695535 0 3.848994 0 0 0.641494 0 4.14456 0 0 0.677241 0 4.135161 0 1.594319 0 0.217766 0.617157 0 4.150399 0
108
+ C C59 1 0.39473850 0.63399240 0.56402970 1 0 0.695298 0 3.849252 0 0 0.64141 0 4.144603 0 0 0.67716 0 4.135196 0 1.594174 0 0.217709 0.617074 0 4.150441 0
109
+ C C60 1 0.63067679 0.28983212 0.33434395 1 0 -0.165358 0 3.696091 0 0 -0.149971 0 3.946311 0 0 -0.161466 0 3.965951 0 0.108069 0 -0.023415 -0.142696 0 3.933388 0
110
+ C C61 1 0.36932847 0.71016856 0.66565516 1 0 -0.165423 0 3.696072 0 0 -0.150066 0 3.946236 0 0 -0.161561 0 3.965873 0 0.108189 0 -0.023454 -0.142792 0 3.933315 0
111
+ C C62 1 0.55675569 0.15602822 0.31245395 1 0 -0.045222 0 3.716359 0 0 -0.085711 0 3.974571 0 0 -0.080459 0 3.99278 0 -0.121812 0 -0.077798 -0.088805 0 3.96212 0
112
+ C C63 1 0.44324804 0.84397438 0.68754695 1 0 -0.04509 0 3.716343 0 0 -0.085567 0 3.974534 0 0 -0.080316 0 3.992743 0 -0.121836 0 -0.077746 -0.088658 0 3.962081 0
113
+ C C64 1 0.57412109 0.08035031 0.21841117 1 0 -0.120481 0 3.824875 0 0 -0.099705 0 4.067005 0 0 -0.111629 0 4.092581 0 0.023466 0 -0.036973 -0.092037 0 4.04979 0
114
+ C C65 1 0.42588014 0.91964942 0.78158997 1 0 -0.120604 0 3.825044 0 0 -0.09979 0 4.067152 0 0 -0.111713 0 4.092728 0 0.023388 0 -0.036999 -0.092123 0 4.049936 0
115
+ C C66 1 0.49133965 0.93880458 0.19161308 1 0 0.641729 0 3.861184 0 0 0.594369 0 4.161693 0 0 0.627265 0 4.154052 0 1.494815 0 0.21679 0.572009 0 4.166445 0
116
+ C C67 1 0.50866125 0.06119706 0.80838989 1 0 0.641784 0 3.861367 0 0 0.594392 0 4.161906 0 0 0.627286 0 4.154266 0 1.494839 0 0.216804 0.572032 0 4.166659 0
117
+ C C68 1 0.98421238 0.29103022 0.51880306 1 0 0.170672 0 3.625415 0 0 0.134177 0 3.886227 0 0 0.143864 0 3.899839 0 0.539463 0 0.066968 0.127826 0 3.877045 0
118
+ C C69 1 0.01578481 0.70896855 0.48119936 1 0 0.170755 0 3.625379 0 0 0.134235 0 3.886196 0 0 0.14392 0 3.899807 0 0.539877 0 0.066989 0.127884 0 3.877014 0
119
+ C C70 1 0.85733493 0.18986392 0.54876754 1 0 -0.112905 0 3.712403 0 0 -0.127803 0 3.970299 0 0 -0.135218 0 3.99186 0 -0.081329 0 -0.081739 -0.123011 0 3.955747 0
120
+ C C71 1 0.14266259 0.81013292 0.45123382 1 0 -0.113087 0 3.71252 0 0 -0.127998 0 3.970427 0 0 -0.135412 0 3.991987 0 -0.081162 0 -0.081857 -0.123203 0 3.955872 0
121
+ C C72 1 0.80862690 0.06759556 0.48732833 1 0 -0.037961 0 3.674025 0 0 -0.064116 0 3.925045 0 0 -0.061664 0 3.942947 0 0.00435 0 -0.057254 -0.06539 0 3.912712 0
122
+ C C73 1 0.19137269 0.93240321 0.51267416 1 0 -0.037914 0 3.673976 0 0 -0.064059 0 3.924961 0 0 -0.061607 0 3.942864 0 0.003899 0 -0.057228 -0.065329 0 3.912629 0
123
+ C C74 1 0.88551476 0.04599236 0.39451573 1 0 0.022615 0 3.806204 0 0 0.037945 0 4.04233 0 0 0.03477 0 4.068356 0 0.003457 0 -0.000425 0.039921 0 4.024696 0
124
+ C C75 1 0.11448081 0.95400544 0.60548572 1 0 0.022613 0 3.806163 0 0 0.037979 0 4.042235 0 0 0.034804 0 4.068259 0 0.00355 0 -0.000462 0.039948 0 4.024614 0
125
+ C C76 1 0.01214984 0.15336706 0.37034250 1 0 0.135153 0 3.74432 0 0 0.128209 0 3.977911 0 0 0.132136 0 4.000582 0 0.494174 0 0.122087 0.125582 0 3.962644 0
126
+ C C77 1 0.98784660 0.84663266 0.62966004 1 0 0.135185 0 3.744267 0 0 0.128226 0 3.9779 0 0 0.132153 0 4.000571 0 0.494133 0 0.122097 0.125601 0 3.962633 0
127
+ C C78 1 0.09370577 0.13789740 0.27604980 1 0 0.137646 0 3.741836 0 0 0.130726 0 3.976875 0 0 0.134798 0 3.998281 0 0.42961 0 0.123155 0.127968 0 3.962496 0
128
+ C C79 1 0.90628947 0.86210233 0.72395117 1 0 0.137681 0 3.74156 0 0 0.130676 0 3.976746 0 0 0.134747 0 3.998153 0 0.429391 0 0.123152 0.127919 0 3.962368 0
129
+ C C80 1 0.04408662 0.01584503 0.20717271 1 0 0.033368 0 3.778008 0 0 0.050735 0 4.005452 0 0 0.048485 0 4.029422 0 0.057482 0 0.001461 0.052074 0 3.989314 0
130
+ C C81 1 0.95590623 0.98415469 0.79282820 1 0 0.033375 0 3.777912 0 0 0.050772 0 4.005383 0 0 0.048523 0 4.029354 0 0.057572 0 0.001533 0.05211 0 3.989244 0
131
+ C C82 1 0.91653606 0.90920446 0.23435570 1 0 -0.096186 0 3.730995 0 0 -0.116951 0 3.980829 0 0 -0.120538 0 4.005389 0 -0.015029 0 -0.083435 -0.114452 0 3.964196 0
132
+ C C83 1 0.08345798 0.09079526 0.76564446 1 0 -0.096254 0 3.730963 0 0 -0.117029 0 3.980809 0 0 -0.120614 0 4.005362 0 -0.015126 0 -0.083461 -0.114529 0 3.964176 0
133
+ C C84 1 0.84103483 0.92351251 0.32463735 1 0 -0.090246 0 3.731276 0 0 -0.116002 0 3.988961 0 0 -0.119082 0 4.011342 0 -0.039137 0 -0.080286 -0.113821 0 3.973767 0
134
+ C C85 1 0.15896041 0.07648721 0.67536285 1 0 -0.090202 0 3.73121 0 0 -0.115956 0 3.988888 0 0 -0.11903 0 4.011263 0 -0.039156 0 -0.08022 -0.113773 0 3.973698 0
135
+ C C86 1 0.12525759 0.00761675 0.11433963 1 0 -0.045887 0 3.683369 0 0 -0.069791 0 3.928787 0 0 -0.067727 0 3.947714 0 -0.031338 0 -0.062818 -0.070916 0 3.915854 0
136
+ C C87 1 0.87473405 0.99238297 0.88566124 1 0 -0.045802 0 3.683366 0 0 -0.069738 0 3.928756 0 0 -0.067674 0 3.947682 0 -0.03208 0 -0.062822 -0.070857 0 3.915818 0
137
+ C C88 1 0.24766966 0.11558763 0.09444034 1 0 -0.125853 0 3.72356 0 0 -0.13861 0 3.978575 0 0 -0.146174 0 4.000696 0 -0.060296 0 -0.081017 -0.133635 0 3.963626 0
138
+ C C89 1 0.75232275 0.88441114 0.90555963 1 0 -0.125925 0 3.723607 0 0 -0.138662 0 3.978657 0 0 -0.146225 0 4.000774 0 -0.059904 0 -0.081057 -0.13369 0 3.963712 0
139
+ C C90 1 0.28978906 0.23161974 0.16878442 1 0 0.153311 0 3.696249 0 0 0.120738 0 3.954843 0 0 0.128224 0 3.972941 0 0.503896 0 0.061683 0.115911 0 3.942519 0
140
+ C C91 1 0.71020530 0.76837806 0.83121700 1 0 0.153222 0 3.69635 0 0 0.120653 0 3.95493 0 0 0.128138 0 3.973024 0 0.503999 0 0.061632 0.115825 0 3.942608 0
141
+ N N92 1 0.21536228 0.24245350 0.25637047 1 0 -0.340965 0 3.283644 0 0 -0.27331 0 3.550862 0 0 -0.290177 0 3.566674 0 -1.232642 0 -0.315482 -0.261939 0 3.54012 0
142
+ N N93 1 0.78463252 0.75754526 0.74363111 1 0 -0.340917 0 3.283467 0 0 -0.273226 0 3.550696 0 0 -0.290092 0 3.56651 0 -1.232549 0 -0.315436 -0.261853 0 3.53995 0
143
+ N N94 1 0.05975170 0.27238962 0.43240088 1 0 -0.329398 0 3.251552 0 0 -0.256443 0 3.517312 0 0 -0.27466 0 3.53201 0 -1.24874 0 -0.311713 -0.244183 0 3.507306 0
144
+ N N95 1 0.94024506 0.72760818 0.56760060 1 0 -0.329322 0 3.251428 0 0 -0.25634 0 3.517183 0 0 -0.274555 0 3.531879 0 -1.248741 0 -0.311672 -0.24408 0 3.507177 0
145
+ O O96 1 0.10443365 0.46578064 0.27615789 1 0 -0.606927 0 2.069698 0 0 -0.546993 0 2.335266 0 0 -0.573354 0 2.324421 0 -1.17302 0 -0.303197 -0.528576 0 2.341918 0
146
+ O O97 1 0.89556769 0.53422197 0.72384294 1 0 -0.606893 0 2.069597 0 0 -0.546957 0 2.33516 0 0 -0.57332 0 2.324322 0 -1.17303 0 -0.303204 -0.528538 0 2.341806 0
147
+ O O98 1 0.45562247 0.33435086 0.46536491 1 0 -0.660861 0 1.98045 0 0 -0.600659 0 2.214605 0 0 -0.626449 0 2.20209 0 -1.188245 0 -0.322281 -0.582557 0 2.222722 0
148
+ O O99 1 0.54438278 0.66564983 0.53463343 1 0 -0.660763 0 1.980562 0 0 -0.600655 0 2.214677 0 0 -0.626446 0 2.202159 0 -1.188178 0 -0.322265 -0.582556 0 2.222796 0
149
+ O O100 1 0.47829177 0.53706553 0.33633010 1 0 -0.821204 0 1.941296 0 0 -0.761331 0 2.148791 0 0 -0.784083 0 2.113899 0 -1.277749 0 -0.583278 -0.74518 0 2.172702 0
150
+ O O101 1 0.52170618 0.46293227 0.66367065 1 0 -0.821218 0 1.941238 0 0 -0.761333 0 2.148725 0 0 -0.784079 0 2.11382 0 -1.27777 0 -0.583283 -0.745181 0 2.172637 0
151
+ O O102 1 0.29626924 0.64381815 0.24110300 1 0 -0.637833 0 2.029729 0 0 -0.570498 0 2.244508 0 0 -0.596289 0 2.231442 0 -1.192104 0 -0.310326 -0.552511 0 2.252521 0
152
+ O O103 1 0.70373481 0.35618254 0.75889607 1 0 -0.637771 0 2.029954 0 0 -0.570446 0 2.244743 0 0 -0.596236 0 2.231683 0 -1.192107 0 -0.310315 -0.552458 0 2.252751 0
153
+ O O104 1 0.78921591 0.47965476 0.27642058 1 0 -0.279494 0 2.409463 0 0 -0.208718 0 2.638746 0 0 -0.228317 0 2.641526 0 -1.08444 0 -0.139036 -0.1947 0 2.636277 0
154
+ O O105 1 0.21078695 0.52034592 0.72357538 1 0 -0.279512 0 2.409291 0 0 -0.208733 0 2.638555 0 0 -0.228321 0 2.641336 0 -1.084557 0 -0.139075 -0.194716 0 2.636088 0
155
+ O O106 1 0.40922964 0.88983810 0.26886068 1 0 -0.57137 0 2.085361 0 0 -0.522258 0 2.309021 0 0 -0.543672 0 2.291381 0 -1.173256 0 -0.346725 -0.507264 0 2.318768 0
156
+ O O107 1 0.59076963 0.11016259 0.73114056 1 0 -0.571441 0 2.085378 0 0 -0.522322 0 2.309038 0 0 -0.543745 0 2.291423 0 -1.173207 0 -0.346758 -0.507327 0 2.318788 0
157
+ O O108 1 0.49568377 0.87201447 0.10594313 1 0 -0.573228 0 1.895082 0 0 -0.533825 0 2.1073 0 0 -0.553319 0 2.099272 0 -1.165791 0 -0.309632 -0.520499 0 2.11257 0
158
+ O O109 1 0.50431625 0.12798525 0.89405721 1 0 -0.573158 0 1.895279 0 0 -0.533753 0 2.107508 0 0 -0.553245 0 2.099486 0 -1.165884 0 -0.309595 -0.520427 0 2.112776 0
159
+ O O110 1 0.73596125 0.45556129 0.48657996 1 0 -0.617167 0 2.043585 0 0 -0.551096 0 2.302356 0 0 -0.578396 0 2.289865 0 -1.167147 0 -0.305909 -0.532067 0 2.31041 0
160
+ O O111 1 0.26404444 0.54444036 0.51342085 1 0 -0.617069 0 2.043691 0 0 -0.551008 0 2.302316 0 0 -0.57831 0 2.289825 0 -1.167063 0 -0.305858 -0.531979 0 2.310369 0
qmof_database/relaxed_structures/qmof-3a00320.cif ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BiH9C14N2O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.71677655
5
+ _cell_length_b 12.69147371
6
+ _cell_length_c 15.35771062
7
+ _cell_angle_alpha 108.71865310
8
+ _cell_angle_beta 90.00001461
9
+ _cell_angle_gamma 89.99991635
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BiH9C14N2O9
12
+ _chemical_formula_sum 'Bi4 H36 C56 N8 O36'
13
+ _cell_volume 1424.53452171
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
+ Bi Bi0 1 0.71326758 0.42016827 0.24555586 1 0 1.660307 0 2.039677 0 0 1.441454 0 2.494387 0 0 1.51932 0 2.443883 0 0 0.906835 1.386237 0 2.529353 0
49
+ Bi Bi1 1 0.21327178 0.07982893 0.75444445 1 0 1.660323 0 2.039647 0 0 1.441476 0 2.494355 0 0 1.51934 0 2.443848 0 0 0.906841 1.386258 0 2.529317 0
50
+ Bi Bi2 1 0.28673709 0.57983243 0.75444460 1 0 1.660295 0 2.039677 0 0 1.441435 0 2.494391 0 0 1.519303 0 2.443887 0 0 0.906846 1.386213 0 2.52937 0
51
+ Bi Bi3 1 0.78673159 0.92017174 0.24555861 1 0 1.660334 0 2.039674 0 0 1.441468 0 2.494391 0 0 1.519333 0 2.443887 0 0 0.906826 1.386246 0 2.529357 0
52
+ H H4 1 0.33621483 0.67764971 0.53473657 1 0 0.131383 0 0.940788 0 0 0.137279 0 1.0041 0 0 0.141399 0 1.002576 0 0 0.113523 0.134307 0 1.0054 0
53
+ H H5 1 0.83621357 0.82235194 0.46526272 1 0 0.131383 0 0.94084 0 0 0.137276 0 1.004157 0 0 0.141396 0 1.002631 0 0 0.113513 0.134301 0 1.005462 0
54
+ H H6 1 0.66378595 0.32234932 0.46526409 1 0 0.131362 0 0.940822 0 0 0.137282 0 1.004115 0 0 0.14137 0 1.002628 0 0 0.113527 0.134311 0 1.005413 0
55
+ H H7 1 0.16378592 0.17764876 0.53473645 1 0 0.131399 0 0.940779 0 0 0.137302 0 1.00409 0 0 0.141415 0 1.002572 0 0 0.11352 0.13433 0 1.005389 0
56
+ H H8 1 0.56947280 0.74316679 0.65572614 1 0 0.121042 0 0.970127 0 0 0.126826 0 1.034388 0 0 0.13077 0 1.030604 0 0 0.115632 0.12396 0 1.037114 0
57
+ H H9 1 0.06947248 0.75683511 0.34427318 1 0 0.120995 0 0.970147 0 0 0.126781 0 1.034413 0 0 0.130724 0 1.03063 0 0 0.115599 0.123907 0 1.037142 0
58
+ H H10 1 0.43052669 0.25683307 0.34427410 1 0 0.121002 0 0.970139 0 0 0.126787 0 1.034409 0 0 0.130731 0 1.030626 0 0 0.115618 0.123919 0 1.037127 0
59
+ H H11 1 0.93052571 0.24316477 0.65572511 1 0 0.121044 0 0.970153 0 0 0.126807 0 1.034423 0 0 0.130751 0 1.03064 0 0 0.115626 0.123936 0 1.037144 0
60
+ H H12 1 0.93994761 0.56099650 0.45321614 1 0 0.103429 0 0.94493 0 0 0.107112 0 1.016207 0 0 0.110705 0 1.012007 0 0 0.124294 0.104446 0 1.019309 0
61
+ H H13 1 0.43994825 0.93900422 0.54678356 1 0 0.103443 0 0.944903 0 0 0.107125 0 1.016174 0 0 0.110718 0 1.011975 0 0 0.124287 0.104458 0 1.019285 0
62
+ H H14 1 0.06005188 0.43900419 0.54678497 1 0 0.103451 0 0.944891 0 0 0.107145 0 1.016159 0 0 0.110736 0 1.011966 0 0 0.12429 0.104481 0 1.019265 0
63
+ H H15 1 0.56005124 0.06099649 0.45321495 1 0 0.103443 0 0.944883 0 0 0.107146 0 1.016132 0 0 0.110734 0 1.011945 0 0 0.124299 0.104478 0 1.019243 0
64
+ H H16 1 0.64702874 0.60508829 0.97177106 1 0 0.131391 0 0.950594 0 0 0.13612 0 1.016151 0 0 0.140727 0 1.013468 0 0 0.11353 0.132742 0 1.018282 0
65
+ H H17 1 0.14702664 0.89491269 0.02822997 1 0 0.131375 0 0.950613 0 0 0.136096 0 1.016178 0 0 0.140719 0 1.013475 0 0 0.113518 0.132705 0 1.018319 0
66
+ H H18 1 0.35297204 0.39491157 0.02822983 1 0 0.131422 0 0.95058 0 0 0.13615 0 1.016123 0 0 0.140759 0 1.013438 0 0 0.113554 0.132759 0 1.018267 0
67
+ H H19 1 0.85297414 0.10508801 0.97176984 1 0 0.131409 0 0.950611 0 0 0.136121 0 1.01618 0 0 0.140768 0 1.013449 0 0 0.113539 0.132727 0 1.018324 0
68
+ H H20 1 0.80070445 0.46174879 0.84501220 1 0 0.121847 0 0.934833 0 0 0.132483 0 0.991961 0 0 0.136537 0 0.988061 0 0 0.118814 0.129449 0 0.994925 0
69
+ H H21 1 0.30070457 0.03825166 0.15498834 1 0 0.12179 0 0.934871 0 0 0.132454 0 0.991987 0 0 0.136508 0 0.988085 0 0 0.118812 0.129419 0 0.99495 0
70
+ H H22 1 0.19929245 0.53825106 0.15498868 1 0 0.121799 0 0.934849 0 0 0.132436 0 0.991986 0 0 0.13649 0 0.988086 0 0 0.118801 0.129401 0 0.994946 0
71
+ H H23 1 0.69930011 0.96174821 0.84501060 1 0 0.12179 0 0.934809 0 0 0.132433 0 0.991959 0 0 0.136486 0 0.988057 0 0 0.118799 0.129392 0 0.994932 0
72
+ H H24 1 0.92813849 0.29176387 0.03974263 1 0 0.100873 0 0.949132 0 0 0.104375 0 1.019948 0 0 0.108612 0 1.015172 0 0 0.121624 0.101229 0 1.023477 0
73
+ H H25 1 0.42813860 0.20823314 0.96025635 1 0 0.100891 0 0.949166 0 0 0.104389 0 1.019974 0 0 0.108611 0 1.015214 0 0 0.121629 0.10124 0 1.023504 0
74
+ H H26 1 0.07186229 0.70823433 0.96025715 1 0 0.100909 0 0.949166 0 0 0.10441 0 1.019978 0 0 0.108638 0 1.015212 0 0 0.121643 0.101263 0 1.023508 0
75
+ H H27 1 0.57186348 0.79176589 0.03974301 1 0 0.10093 0 0.949133 0 0 0.104421 0 1.019946 0 0 0.108648 0 1.01518 0 0 0.121641 0.10127 0 1.023477 0
76
+ H H28 1 0.94435602 0.75751507 0.76724132 1 0 0.392105 0 0.894526 0 0 0.360844 0 0.975132 0 0 0.373958 0 0.960958 0 0 0.302313 0.351651 0 0.984964 0
77
+ H H29 1 0.44435569 0.74248398 0.23275793 1 0 0.392112 0 0.894465 0 0 0.36086 0 0.975058 0 0 0.373976 0 0.960884 0 0 0.302304 0.351667 0 0.984891 0
78
+ H H30 1 0.05564476 0.24248479 0.23275892 1 0 0.392084 0 0.89454 0 0 0.360823 0 0.975146 0 0 0.373939 0 0.960972 0 0 0.302306 0.351629 0 0.984987 0
79
+ H H31 1 0.55564380 0.25751589 0.76724165 1 0 0.392109 0 0.894494 0 0 0.360859 0 0.975085 0 0 0.373973 0 0.960913 0 0 0.302302 0.351664 0 0.984927 0
80
+ H H32 1 0.97674268 0.58790363 0.24059849 1 0 0.426995 0 0.880403 0 0 0.391778 0 0.951703 0 0 0.403735 0 0.934428 0 0 0.289408 0.383335 0 0.963871 0
81
+ H H33 1 0.47674478 0.91209705 0.75940251 1 0 0.427004 0 0.880396 0 0 0.391788 0 0.951692 0 0 0.403746 0 0.934417 0 0 0.289402 0.383349 0 0.963855 0
82
+ H H34 1 0.02325422 0.41209623 0.75940175 1 0 0.426988 0 0.880415 0 0 0.391774 0 0.951709 0 0 0.403731 0 0.934435 0 0 0.289393 0.383333 0 0.963875 0
83
+ H H35 1 0.52325341 0.08790448 0.24059818 1 0 0.42709 0 0.880289 0 0 0.391888 0 0.951559 0 0 0.403845 0 0.934284 0 0 0.289442 0.383448 0 0.963723 0
84
+ H H36 1 0.07996028 0.53165039 0.30738145 1 0 0.432574 0 0.873925 0 0 0.397495 0 0.943239 0 0 0.410553 0 0.924457 0 0 0.287115 0.388283 0 0.956456 0
85
+ H H37 1 0.57996008 0.96834982 0.69261872 1 0 0.432578 0 0.873924 0 0 0.397486 0 0.943257 0 0 0.410545 0 0.924475 0 0 0.287109 0.388275 0 0.956476 0
86
+ H H38 1 0.92003791 0.46834946 0.69262009 1 0 0.432549 0 0.873967 0 0 0.397492 0 0.94323 0 0 0.410546 0 0.924456 0 0 0.287137 0.388283 0 0.956442 0
87
+ H H39 1 0.42003812 0.03165004 0.30738087 1 0 0.432544 0 0.873979 0 0 0.397485 0 0.943244 0 0 0.41054 0 0.92447 0 0 0.287116 0.388274 0 0.956462 0
88
+ C C40 1 0.51761061 0.58493878 0.43317545 1 0 0.105457 0 3.746713 0 0 0.102156 0 3.99452 0 0 0.105653 0 4.014282 0 0 0.115606 0.099829 0 3.98113 0
89
+ C C41 1 0.01761002 0.91506233 0.56682430 1 0 0.105548 0 3.746675 0 0 0.10223 0 3.994488 0 0 0.105727 0 4.014254 0 0 0.115633 0.099908 0 3.981092 0
90
+ C C42 1 0.48239018 0.41506191 0.56682436 1 0 0.105564 0 3.746738 0 0 0.102227 0 3.994556 0 0 0.105728 0 4.014311 0 0 0.11563 0.099899 0 3.981166 0
91
+ C C43 1 0.98238947 0.08493838 0.43317486 1 0 0.105488 0 3.746714 0 0 0.102177 0 3.994522 0 0 0.105675 0 4.01428 0 0 0.115619 0.099855 0 3.981127 0
92
+ C C44 1 0.47213041 0.65637494 0.51974799 1 0 -0.116536 0 3.675098 0 0 -0.138398 0 3.932674 0 0 -0.145768 0 3.952716 0 0 -0.075034 -0.133703 0 3.919329 0
93
+ C C45 1 0.97212910 0.84362658 0.48025193 1 0 -0.11658 0 3.675177 0 0 -0.138435 0 3.932756 0 0 -0.145806 0 3.9528 0 0 -0.075033 -0.133735 0 3.91939 0
94
+ C C46 1 0.52787037 0.34362576 0.48025247 1 0 -0.116588 0 3.67517 0 0 -0.138479 0 3.932763 0 0 -0.145826 0 3.95282 0 0 -0.075061 -0.133787 0 3.919405 0
95
+ C C47 1 0.02786909 0.15637329 0.51974635 1 0 -0.116555 0 3.675213 0 0 -0.138456 0 3.932773 0 0 -0.145822 0 3.952822 0 0 -0.075038 -0.133765 0 3.919417 0
96
+ C C48 1 0.60095231 0.69204348 0.58603062 1 0 0.024198 0 3.636703 0 0 -0.009124 0 3.892705 0 0 -0.001295 0 3.905411 0 0 -0.051984 -0.014008 0 3.884098 0
97
+ C C49 1 0.10095320 0.80795839 0.41396870 1 0 0.024317 0 3.636726 0 0 -0.009011 0 3.892723 0 0 -0.001183 0 3.905429 0 0 -0.051957 -0.013886 0 3.8841 0
98
+ C C50 1 0.39904718 0.30795721 0.41396985 1 0 0.024282 0 3.636763 0 0 -0.009041 0 3.892768 0 0 -0.001211 0 3.905465 0 0 -0.051974 -0.013917 0 3.88414 0
99
+ C C51 1 0.89904759 0.19204232 0.58602981 1 0 0.024186 0 3.636789 0 0 -0.00906 0 3.892706 0 0 -0.001231 0 3.905409 0 0 -0.05197 -0.01394 0 3.884081 0
100
+ C C52 1 0.77140435 0.65586282 0.56376949 1 0 -0.111607 0 3.703478 0 0 -0.087978 0 3.942919 0 0 -0.100752 0 3.9644 0 0 -0.004008 -0.079966 0 3.92876 0
101
+ C C53 1 0.27140257 0.84413888 0.43623045 1 0 -0.111808 0 3.703667 0 0 -0.088154 0 3.9431 0 0 -0.10093 0 3.964579 0 0 -0.004045 -0.080138 0 3.928933 0
102
+ C C54 1 0.22859773 0.34413703 0.43623139 1 0 -0.111678 0 3.703609 0 0 -0.088036 0 3.943027 0 0 -0.100809 0 3.964508 0 0 -0.004004 -0.08002 0 3.928859 0
103
+ C C55 1 0.72859562 0.15586182 0.56376806 1 0 -0.111674 0 3.703578 0 0 -0.088063 0 3.943011 0 0 -0.100836 0 3.964489 0 0 -0.004016 -0.08005 0 3.928843 0
104
+ C C56 1 0.80812181 0.58856570 0.47371476 1 0 0.157602 0 3.624236 0 0 0.113311 0 3.88006 0 0 0.124204 0 3.894543 0 0 0.07018 0.106271 0 3.870207 0
105
+ C C57 1 0.30812121 0.91143515 0.52628431 1 0 0.157602 0 3.624207 0 0 0.113308 0 3.880034 0 0 0.124203 0 3.894514 0 0 0.070168 0.106264 0 3.87019 0
106
+ C C58 1 0.19188027 0.41143416 0.52628613 1 0 0.157586 0 3.624259 0 0 0.113286 0 3.880067 0 0 0.124178 0 3.894552 0 0 0.070197 0.106239 0 3.870219 0
107
+ C C59 1 0.69187828 0.08856556 0.47371486 1 0 0.157621 0 3.62422 0 0 0.113312 0 3.880053 0 0 0.124205 0 3.894533 0 0 0.070163 0.106266 0 3.870209 0
108
+ C C60 1 0.37933789 0.53242683 0.36334916 1 0 0.617998 0 3.90789 0 0 0.559911 0 4.216073 0 0 0.594482 0 4.207836 0 0 0.216875 0.536566 0 4.220732 0
109
+ C C61 1 0.87933377 0.96757227 0.63665140 1 0 0.617916 0 3.908138 0 0 0.559849 0 4.216295 0 0 0.594411 0 4.208075 0 0 0.21681 0.536502 0 4.22096 0
110
+ C C62 1 0.62066678 0.46757137 0.63665063 1 0 0.617886 0 3.908111 0 0 0.559845 0 4.216217 0 0 0.594412 0 4.207988 0 0 0.216821 0.536502 0 4.220873 0
111
+ C C63 1 0.12066442 0.03242759 0.36334884 1 0 0.617985 0 3.907996 0 0 0.559892 0 4.216164 0 0 0.594463 0 4.207924 0 0 0.216845 0.536542 0 4.220827 0
112
+ C C64 1 0.90873111 0.68108141 0.63639948 1 0 0.670998 0 3.803557 0 0 0.616938 0 4.105726 0 0 0.652089 0 4.096501 0 0 0.236039 0.593074 0 4.111512 0
113
+ C C65 1 0.40872676 0.81891769 0.36359783 1 0 0.671082 0 3.80331 0 0 0.617013 0 4.105495 0 0 0.652168 0 4.096269 0 0 0.236097 0.593143 0 4.111287 0
114
+ C C66 1 0.09126838 0.31891928 0.36360098 1 0 0.671045 0 3.803543 0 0 0.616988 0 4.105717 0 0 0.652141 0 4.096491 0 0 0.23605 0.593116 0 4.111506 0
115
+ C C67 1 0.59127014 0.18108136 0.63640024 1 0 0.671051 0 3.803411 0 0 0.616977 0 4.105594 0 0 0.652128 0 4.096368 0 0 0.236068 0.593113 0 4.111377 0
116
+ C C68 1 0.71252877 0.52465921 0.07208621 1 0 0.091407 0 3.762258 0 0 0.089393 0 4.009287 0 0 0.091265 0 4.029322 0 0 0.114881 0.088133 0 3.995751 0
117
+ C C69 1 0.21252821 0.97534005 0.92791372 1 0 0.091379 0 3.762284 0 0 0.089412 0 4.009232 0 0 0.091283 0 4.029271 0 0 0.114895 0.08815 0 3.995693 0
118
+ C C70 1 0.28747072 0.47533814 0.92791465 1 0 0.091328 0 3.76232 0 0 0.089325 0 4.009327 0 0 0.091196 0 4.029363 0 0 0.114893 0.088063 0 3.995796 0
119
+ C C71 1 0.78747128 0.02466232 0.07208589 1 0 0.091285 0 3.762222 0 0 0.089307 0 4.009235 0 0 0.091177 0 4.029279 0 0 0.114881 0.08805 0 3.995687 0
120
+ C C72 1 0.71292163 0.53555599 0.98462564 1 0 -0.105057 0 3.661906 0 0 -0.127234 0 3.920074 0 0 -0.133119 0 3.939291 0 0 -0.070196 -0.12347 0 3.907333 0
121
+ C C73 1 0.21292454 0.96444327 0.01537493 1 0 -0.105049 0 3.661888 0 0 -0.127219 0 3.920037 0 0 -0.133118 0 3.939247 0 0 -0.070186 -0.12344 0 3.907292 0
122
+ C C74 1 0.28707527 0.46444221 0.01537479 1 0 -0.105142 0 3.661925 0 0 -0.127313 0 3.920094 0 0 -0.1332 0 3.939309 0 0 -0.070245 -0.123533 0 3.907351 0
123
+ C C75 1 0.78707754 0.03555660 0.98462400 1 0 -0.10516 0 3.661941 0 0 -0.127325 0 3.920132 0 0 -0.133243 0 3.939328 0 0 -0.070245 -0.123545 0 3.907388 0
124
+ C C76 1 0.79765657 0.45469743 0.91380183 1 0 0.014663 0 3.620537 0 0 -0.017924 0 3.874309 0 0 -0.012375 0 3.888872 0 0 -0.052064 -0.021273 0 3.864462 0
125
+ C C77 1 0.29765664 0.04530219 0.08619849 1 0 0.014816 0 3.620527 0 0 -0.017858 0 3.874295 0 0 -0.012312 0 3.888863 0 0 -0.052032 -0.021209 0 3.864438 0
126
+ C C78 1 0.20233903 0.54530243 0.08619905 1 0 0.01485 0 3.620464 0 0 -0.017793 0 3.874216 0 0 -0.012245 0 3.888781 0 0 -0.052034 -0.021138 0 3.864354 0
127
+ C C79 1 0.70234545 0.95469684 0.91380088 1 0 0.014926 0 3.620498 0 0 -0.017746 0 3.874271 0 0 -0.012198 0 3.888846 0 0 -0.05201 -0.021094 0 3.864417 0
128
+ C C80 1 0.87962614 0.36609942 0.93264204 1 0 -0.09042 0 3.688085 0 0 -0.065903 0 3.927488 0 0 -0.07617 0 3.948086 0 0 -0.002251 -0.059608 0 3.913922 0
129
+ C C81 1 0.37962857 0.13389930 0.06735804 1 0 -0.090494 0 3.688212 0 0 -0.065846 0 3.927441 0 0 -0.076106 0 3.948029 0 0 -0.002221 -0.059547 0 3.913867 0
130
+ C C82 1 0.12037205 0.63389878 0.06735775 1 0 -0.090556 0 3.688196 0 0 -0.065879 0 3.927412 0 0 -0.076144 0 3.94801 0 0 -0.002228 -0.059584 0 3.913838 0
131
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132
+ C C84 1 0.86853710 0.36010972 0.02201291 1 0 0.13741 0 3.650533 0 0 0.09456 0 3.90391 0 0 0.103476 0 3.918994 0 0 0.06566 0.088879 0 3.893661 0
133
+ C C85 1 0.36853996 0.13988901 0.97798653 1 0 0.137334 0 3.650552 0 0 0.09446 0 3.903882 0 0 0.103385 0 3.91897 0 0 0.065615 0.088778 0 3.893633 0
134
+ C C86 1 0.13146110 0.63989014 0.97798733 1 0 0.137337 0 3.650526 0 0 0.094425 0 3.903887 0 0 0.103347 0 3.918974 0 0 0.065595 0.088744 0 3.893641 0
135
+ C C87 1 0.63146212 0.86011168 0.02201393 1 0 0.1373 0 3.650544 0 0 0.094418 0 3.903868 0 0 0.10334 0 3.918953 0 0 0.065601 0.088733 0 3.893622 0
136
+ C C88 1 0.63069011 0.60824243 0.15404782 1 0 0.630051 0 3.88588 0 0 0.571079 0 4.192315 0 0 0.606966 0 4.182892 0 0 0.225303 0.546783 0 4.197908 0
137
+ C C89 1 0.13069101 0.89175690 0.84595277 1 0 0.630045 0 3.885771 0 0 0.571063 0 4.192197 0 0 0.60695 0 4.182773 0 0 0.22528 0.546766 0 4.197794 0
138
+ C C90 1 0.36931068 0.39175409 0.84595347 1 0 0.630119 0 3.885705 0 0 0.571132 0 4.192166 0 0 0.607021 0 4.182739 0 0 0.225294 0.546826 0 4.197772 0
139
+ C C91 1 0.86930978 0.10824631 0.15404577 1 0 0.63024 0 3.885535 0 0 0.571209 0 4.192048 0 0 0.607097 0 4.182623 0 0 0.225323 0.546913 0 4.197645 0
140
+ C C92 1 0.98466102 0.27951890 0.86271902 1 0 0.652636 0 3.904179 0 0 0.596033 0 4.205255 0 0 0.63166 0 4.198353 0 0 0.214083 0.572005 0 4.209024 0
141
+ C C93 1 0.48466069 0.22048138 0.13728150 1 0 0.652634 0 3.904232 0 0 0.596017 0 4.205271 0 0 0.631641 0 4.198369 0 0 0.214105 0.571991 0 4.209038 0
142
+ C C94 1 0.01533718 0.72048013 0.13728164 1 0 0.652658 0 3.904228 0 0 0.596017 0 4.205283 0 0 0.631642 0 4.198382 0 0 0.214108 0.571996 0 4.209042 0
143
+ C C95 1 0.51534010 0.77952015 0.86271919 1 0 0.652782 0 3.904089 0 0 0.596133 0 4.205144 0 0 0.631761 0 4.198238 0 0 0.214133 0.572126 0 4.208891 0
144
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145
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146
+ N N98 1 0.31704131 0.44637971 0.58951108 1 0 -0.349274 0 3.231011 0 0 -0.276799 0 3.475646 0 0 -0.297896 0 3.497712 0 0 -0.291866 -0.262492 0 3.460441 0
147
+ N N99 1 0.81703808 0.05361991 0.41048793 1 0 -0.349254 0 3.230898 0 0 -0.276777 0 3.475533 0 0 -0.297873 0 3.497595 0 0 -0.291836 -0.262474 0 3.460329 0
148
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149
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150
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151
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152
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154
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155
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156
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+ O O119 1 0.65129774 0.24010251 0.71816084 1 0 -0.519713 0 2.121056 0 0 -0.468992 0 2.343339 0 0 -0.491553 0 2.329016 0 0 -0.318396 -0.453347 0 2.352755 0
168
+ O O120 1 0.62467728 0.58424145 0.22900894 1 0 -0.589115 0 2.08554 0 0 -0.517363 0 2.32883 0 0 -0.547793 0 2.322185 0 0 -0.274341 -0.49639 0 2.332755 0
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174
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180
+ O O132 1 0.02098155 0.19133615 0.88182235 1 0 -0.616893 0 1.988459 0 0 -0.558132 0 2.224486 0 0 -0.588244 0 2.218961 0 0 -0.292031 -0.537074 0 2.227471 0
181
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182
+ O O134 1 0.97901794 0.80866372 0.11817724 1 0 -0.616902 0 1.988442 0 0 -0.558156 0 2.224501 0 0 -0.588265 0 2.21897 0 0 -0.292047 -0.537101 0 2.227485 0
183
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184
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185
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+ O O138 1 0.01599333 0.48035573 0.74024287 1 0 -0.875111 0 1.895884 0 0 -0.811683 0 2.098559 0 0 -0.836837 0 2.0648 0 0 -0.571595 -0.793807 0 2.12195 0
187
+ O O139 1 0.51599528 0.01964664 0.25975945 1 0 -0.875189 0 1.895828 0 0 -0.811773 0 2.098523 0 0 -0.836928 0 2.064758 0 0 -0.57161 -0.793899 0 2.121919 0
qmof_database/relaxed_structures/qmof-3cd1264.cif ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TlH8C5NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.35013024
5
+ _cell_length_b 9.56321242
6
+ _cell_length_c 16.02126453
7
+ _cell_angle_alpha 107.22149384
8
+ _cell_angle_beta 89.99946106
9
+ _cell_angle_gamma 89.99995203
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TlH8C5NO4
12
+ _chemical_formula_sum 'Tl4 H32 C20 N4 O16'
13
+ _cell_volume 782.96873887
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
+ Tl Tl0 1 0.96085242 0.68020585 0.08984415 1 0 0.410476 0.693846 0 1.086971 0
34
+ Tl Tl1 1 0.46084847 0.31977353 0.91016304 1 0 0.410452 0.693847 0 1.086916 0
35
+ Tl Tl2 1 0.44735608 0.81792529 0.91432211 1 0 0.398924 0.68987 0 1.133824 0
36
+ Tl Tl3 1 0.94734546 0.18204102 0.08566470 1 0 0.398917 0.689924 0 1.133809 0
37
+ H H4 1 0.52154182 0.40837513 0.52531306 1 0 0.306738 0.307334 0 0.969548 0
38
+ H H5 1 0.02154868 0.59163659 0.47469069 1 0 0.306738 0.307358 0 0.969402 0
39
+ H H6 1 0.45488774 0.55743466 0.61032118 1 0 0.302349 0.296477 0 0.962669 0
40
+ H H7 1 0.95485829 0.44257537 0.38969148 1 0 0.302342 0.296429 0 0.962762 0
41
+ H H8 1 0.36090722 0.38545797 0.61024806 1 0 0.305997 0.30578 0 0.943819 0
42
+ H H9 1 0.86089572 0.61454235 0.38976068 1 0 0.306008 0.305815 0 0.943763 0
43
+ H H10 1 0.41566322 0.14247550 0.48941511 1 0 0.312479 0.303482 0 0.938471 0
44
+ H H11 1 0.91570529 0.85753683 0.51058123 1 0 0.312491 0.303509 0 0.938485 0
45
+ H H12 1 0.31136770 0.98320399 0.42007304 1 0 0.296628 0.302235 0 0.972931 0
46
+ H H13 1 0.81141335 0.01679970 0.57992835 1 0 0.296591 0.302142 0 0.973001 0
47
+ H H14 1 0.25423658 0.14802352 0.40031905 1 0 0.307715 0.309778 0 0.935812 0
48
+ H H15 1 0.75428557 0.85197916 0.59967548 1 0 0.307615 0.30968 0 0.936016 0
49
+ H H16 1 0.88044008 0.50553304 0.61266396 1 0 0.115748 0.095244 0 1.012686 0
50
+ H H17 1 0.38044977 0.49445742 0.38733485 1 0 0.115773 0.095439 0 1.012439 0
51
+ H H18 1 0.65295379 0.59716342 0.75164988 1 0 0.094969 0.082208 0 1.019545 0
52
+ H H19 1 0.15291349 0.40285363 0.24834752 1 0 0.094926 0.082125 0 1.019263 0
53
+ H H20 1 0.58976690 0.41702246 0.75393699 1 0 0.092533 0.076151 0 1.023355 0
54
+ H H21 1 0.08975579 0.58300779 0.24606983 1 0 0.092488 0.076092 0 1.023374 0
55
+ H H22 1 0.04878934 0.37191484 0.76596746 1 0 0.099826 0.106839 0 1.02071 0
56
+ H H23 1 0.54876712 0.62808921 0.23402797 1 0 0.099788 0.106783 0 1.02048 0
57
+ H H24 1 0.11958552 0.54493317 0.75564166 1 0 0.099445 0.111199 0 0.990943 0
58
+ H H25 1 0.61955815 0.45508718 0.24436705 1 0 0.099483 0.111213 0 0.990942 0
59
+ H H26 1 0.75571612 0.01570508 0.40940752 1 0 0.120899 0.093701 0 0.968731 0
60
+ H H27 1 0.25573680 0.98430198 0.59058903 1 0 0.120911 0.093631 0 0.968907 0
61
+ H H28 1 0.80113190 0.97547850 0.25470390 1 0 0.093994 0.078788 0 1.021158 0
62
+ H H29 1 0.30113563 0.02453837 0.74528862 1 0 0.094007 0.078766 0 1.021113 0
63
+ H H30 1 0.54647260 0.87513020 0.27679668 1 0 0.09577 0.097149 0 1.011729 0
64
+ H H31 1 0.04646155 0.12488809 0.72320003 1 0 0.095831 0.097205 0 1.011757 0
65
+ H H32 1 0.24498491 0.05468171 0.24717712 1 0 0.096766 0.108529 0 1.013318 0
66
+ H H33 1 0.74500873 0.94531223 0.75281525 1 0 0.096706 0.108419 0 1.013464 0
67
+ H H34 1 0.49126295 0.16905776 0.23526146 1 0 0.094389 0.106742 0 1.000937 0
68
+ H H35 1 0.99132057 0.83092273 0.76472773 1 0 0.094427 0.106849 0 1.001046 0
69
+ C C36 1 0.85103585 0.27565767 0.60028708 1 0 0.202309 0.565126 0 4.197234 0
70
+ C C37 1 0.35102926 0.72435253 0.39971658 1 0 0.202374 0.565211 0 4.197288 0
71
+ C C38 1 0.75182813 0.43289762 0.63344543 1 0 -0.000293 0.022216 0 3.773745 0
72
+ C C39 1 0.25181378 0.56711163 0.36655464 1 0 -0.000295 0.021924 0 3.774066 0
73
+ C C40 1 0.72821227 0.48494616 0.73300412 1 0 -0.15666 -0.156571 0 3.937268 0
74
+ C C41 1 0.22819714 0.51508172 0.26699995 1 0 -0.156596 -0.156402 0 3.937275 0
75
+ C C42 1 0.97551776 0.48414310 0.77971381 1 0 -0.164133 -0.300773 0 3.947275 0
76
+ C C43 1 0.47549457 0.51585052 0.22028525 1 0 -0.164111 -0.300726 0 3.947085 0
77
+ C C44 1 0.96267545 0.54769082 0.87883311 1 0 0.210728 0.619081 0 4.186206 0
78
+ C C45 1 0.46266647 0.45229077 0.12116573 1 0 0.210714 0.619395 0 4.186286 0
79
+ C C46 1 0.74289758 0.22782179 0.38831685 1 0 0.203675 0.555516 0 4.219622 0
80
+ C C47 1 0.24294289 0.77219841 0.61168706 1 0 0.203638 0.555627 0 4.219815 0
81
+ C C48 1 0.63137180 0.07538102 0.37732905 1 0 0.005874 0.032403 0 3.778109 0
82
+ C C49 1 0.13139746 0.92463605 0.62267217 1 0 0.005824 0.032415 0 3.778204 0
83
+ C C50 1 0.60973805 0.98619417 0.28100740 1 0 -0.159764 -0.168087 0 3.935099 0
84
+ C C51 1 0.10972386 0.01381965 0.71899206 1 0 -0.159786 -0.168073 0 3.935283 0
85
+ C C52 1 0.44176546 0.05393593 0.22624750 1 0 -0.172093 -0.300866 0 3.92908 0
86
+ C C53 1 0.94178869 0.94605227 0.77374821 1 0 -0.172132 -0.300949 0 3.929355 0
87
+ C C54 1 0.44993472 0.97224714 0.12834531 1 0 0.193949 0.596183 0 4.25132 0
88
+ C C55 1 0.94993492 0.02771145 0.87165760 1 0 0.193992 0.596142 0 4.251858 0
89
+ N N56 1 0.50443840 0.44673484 0.59371092 1 0 -0.61259 -0.464685 0 3.426697 0
90
+ N N57 1 0.00443050 0.55327253 0.40629023 1 0 -0.6126 -0.464704 0 3.427039 0
91
+ N N58 1 0.38652849 0.08907366 0.42381872 1 0 -0.608609 -0.461636 0 3.402567 0
92
+ N N59 1 0.88657040 0.91092885 0.57617722 1 0 -0.60843 -0.461353 0 3.402554 0
93
+ O O60 1 0.17020628 0.56911601 0.91988564 1 0 -0.309126 -0.594604 0 2.254119 0
94
+ O O61 1 0.67021156 0.43086047 0.08011636 1 0 -0.309065 -0.59468 0 2.254096 0
95
+ O O62 1 0.75107816 0.57456796 0.91603250 1 0 -0.301168 -0.574071 0 2.239109 0
96
+ O O63 1 0.25107593 0.42539308 0.08396899 1 0 -0.301255 -0.574308 0 2.239387 0
97
+ O O64 1 0.68721227 0.17328251 0.58227478 1 0 -0.334282 -0.569738 0 2.16766 0
98
+ O O65 1 0.18718979 0.82672025 0.41772122 1 0 -0.334329 -0.569834 0 2.167798 0
99
+ O O66 1 0.08495553 0.25782552 0.59611498 1 0 -0.332773 -0.573381 0 2.151129 0
100
+ O O67 1 0.58494870 0.74218720 0.40389497 1 0 -0.332777 -0.57332 0 2.151037 0
101
+ O O68 1 0.46619664 0.83342194 0.10425573 1 0 -0.320841 -0.612748 0 2.197763 0
102
+ O O69 1 0.96619184 0.16654209 0.89575247 1 0 -0.320936 -0.612825 0 2.197805 0
103
+ O O70 1 0.43625178 0.05007414 0.07594234 1 0 -0.323559 -0.630194 0 2.233962 0
104
+ O O71 1 0.93628956 0.94988667 0.92405976 1 0 -0.323456 -0.629968 0 2.234529 0
105
+ O O72 1 0.96625883 0.23443674 0.36306777 1 0 -0.331077 -0.578459 0 2.162962 0
106
+ O O73 1 0.46628852 0.76558536 0.63693202 1 0 -0.331184 -0.578673 0 2.163183 0
107
+ O O74 1 0.60367786 0.33856907 0.42027907 1 0 -0.335173 -0.570117 0 2.207345 0
108
+ O O75 1 0.10373013 0.66144913 0.57972244 1 0 -0.335118 -0.570074 0 2.207315 0
qmof_database/relaxed_structures/qmof-440adea.cif ADDED
@@ -0,0 +1,377 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH13C20N5O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.26002135
5
+ _cell_length_b 16.34961521
6
+ _cell_length_c 24.20797249
7
+ _cell_angle_alpha 90.76867901
8
+ _cell_angle_beta 89.99870639
9
+ _cell_angle_gamma 90.00039822
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH13C20N5O4
12
+ _chemical_formula_sum 'Zn8 H104 C160 N40 O32'
13
+ _cell_volume 4060.45902707
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.27488527 0.37978245 0.26825949 1 1.320742 0 0.68935 0.841311 0 2.326575 0
35
+ Zn Zn1 1 0.77490616 0.12021638 0.23173926 1 1.320624 0 0.689317 0.841211 0 2.326501 0
36
+ Zn Zn2 1 0.72511216 0.62022088 0.73173837 1 1.320577 0 0.689357 0.841369 0 2.326465 0
37
+ Zn Zn3 1 0.22508932 0.87978635 0.76826231 1 1.320583 0 0.689377 0.841287 0 2.326488 0
38
+ Zn Zn4 1 0.25380326 0.02060216 0.64009253 1 1.31989 0 0.694054 0.831086 0 2.331101 0
39
+ Zn Zn5 1 0.75380674 0.47940032 0.85990907 1 1.319712 0 0.694043 0.831089 0 2.331146 0
40
+ Zn Zn6 1 0.74619124 0.97939691 0.35991108 1 1.319763 0 0.693998 0.830991 0 2.331137 0
41
+ Zn Zn7 1 0.24619556 0.52060302 0.14009209 1 1.319639 0 0.694068 0.831095 0 2.331027 0
42
+ H H8 1 0.10653268 0.00741595 0.85517270 1 0.142303 0 0.123542 0.107061 0 0.980232 0
43
+ H H9 1 0.60656235 0.49258594 0.64483898 1 0.142826 0 0.123575 0.107109 0 0.980305 0
44
+ H H10 1 0.89346280 0.99258067 0.14483088 1 0.1425 0 0.123537 0.107047 0 0.980241 0
45
+ H H11 1 0.39342826 0.50740884 0.35516294 1 0.142896 0 0.123565 0.10705 0 0.980204 0
46
+ H H12 1 0.48447357 0.93398295 0.82391764 1 0.130154 0 0.113748 0.082972 0 1.05595 0
47
+ H H13 1 0.98449486 0.56602106 0.67607474 1 0.155221 0 0.11372 0.083002 0 1.055945 0
48
+ H H14 1 0.51552679 0.06601794 0.17608144 1 0.130098 0 0.113749 0.082982 0 1.05596 0
49
+ H H15 1 0.01548892 0.43396822 0.32392796 1 0.154927 0 0.113798 0.083234 0 1.056081 0
50
+ H H16 1 0.55748412 0.36380088 0.00687407 1 0.101078 0 0.107023 0.110338 0 1.045241 0
51
+ H H17 1 0.05747293 0.13620560 0.49311980 1 0.101135 0 0.107025 0.110244 0 1.045302 0
52
+ H H18 1 0.44253475 0.63621712 0.99312059 1 0.100905 0 0.106985 0.110251 0 1.045361 0
53
+ H H19 1 0.94252742 0.86380934 0.50687154 1 0.101254 0 0.107004 0.110267 0 1.045378 0
54
+ H H20 1 0.62114349 0.40373479 0.28529606 1 0.160691 0 0.10456 0.122953 0 1.0333 0
55
+ H H21 1 0.12115346 0.09626525 0.21470541 1 0.160831 0 0.104573 0.122968 0 1.033246 0
56
+ H H22 1 0.37886466 0.59626305 0.71470630 1 0.160899 0 0.104592 0.123016 0 1.033218 0
57
+ H H23 1 0.87884300 0.90373015 0.78529817 1 0.160738 0 0.104582 0.123028 0 1.03328 0
58
+ H H24 1 0.65678269 0.53517807 0.13303261 1 0.062487 0 0.098949 0.10195 0 1.027654 0
59
+ H H25 1 0.15678674 0.96482759 0.36696485 1 0.062625 0 0.098989 0.101995 0 1.027674 0
60
+ H H26 1 0.34320792 0.46482710 0.86696650 1 0.062614 0 0.098981 0.101988 0 1.027616 0
61
+ H H27 1 0.84322238 0.03517575 0.63303424 1 0.062508 0 0.098965 0.101939 0 1.027722 0
62
+ H H28 1 0.89698969 0.50633433 0.13088805 1 0.121906 0 0.107427 0.12244 0 1.022232 0
63
+ H H29 1 0.39698713 0.99367355 0.36911042 1 0.122022 0 0.107382 0.122423 0 1.022247 0
64
+ H H30 1 0.10300774 0.49367083 0.86910651 1 0.122028 0 0.107422 0.122404 0 1.022221 0
65
+ H H31 1 0.60301517 0.00633346 0.63088870 1 0.121945 0 0.107434 0.122443 0 1.022329 0
66
+ H H32 1 0.15294127 0.36102162 0.95466099 1 0.175078 0 0.108817 0.126716 0 1.0463 0
67
+ H H33 1 0.65293816 0.13898106 0.54534365 1 0.17491 0 0.108777 0.126631 0 1.046377 0
68
+ H H34 1 0.84707175 0.63898050 0.04534182 1 0.174831 0 0.108757 0.12658 0 1.04636 0
69
+ H H35 1 0.34706901 0.86101006 0.45466196 1 0.174943 0 0.108783 0.12659 0 1.046381 0
70
+ H H36 1 0.52439734 0.30597641 0.21910511 1 0.075213 0 0.119499 0.093052 0 1.000228 0
71
+ H H37 1 0.02440781 0.19401650 0.28089682 1 0.075265 0 0.119559 0.093127 0 1.000216 0
72
+ H H38 1 0.47560789 0.69402448 0.78089396 1 0.07525 0 0.119493 0.093034 0 1.000243 0
73
+ H H39 1 0.97559254 0.80598746 0.71910600 1 0.075189 0 0.119551 0.093132 0 1.000189 0
74
+ H H40 1 0.56863535 0.17994434 0.76938263 1 0.115506 0 0.110269 0.120453 0 1.005778 0
75
+ H H41 1 0.06864307 0.32005614 0.73061371 1 0.115379 0 0.110241 0.120406 0 1.005738 0
76
+ H H42 1 0.43137085 0.82006145 0.23061772 1 0.115577 0 0.110306 0.120506 0 1.00577 0
77
+ H H43 1 0.93136898 0.67993742 0.26938903 1 0.115343 0 0.110317 0.120499 0 1.005719 0
78
+ H H44 1 0.25145357 0.08865849 0.46297735 1 0.058322 0 0.099844 0.100655 0 1.009094 0
79
+ H H45 1 0.75145686 0.41132740 0.03702152 1 0.05857 0 0.099861 0.100749 0 1.009002 0
80
+ H H46 1 0.74852436 0.91132835 0.53702823 1 0.058564 0 0.099973 0.100786 0 1.009063 0
81
+ H H47 1 0.24853959 0.58866675 0.96297378 1 0.058382 0 0.099886 0.10073 0 1.009029 0
82
+ H H48 1 0.10871411 0.12516939 0.72732429 1 0.126655 0 0.116533 0.088928 0 1.010643 0
83
+ H H49 1 0.60872593 0.37483983 0.77267917 1 0.126717 0 0.116543 0.08898 0 1.01068 0
84
+ H H50 1 0.89128137 0.87483519 0.27268019 1 0.126967 0 0.116542 0.088883 0 1.010685 0
85
+ H H51 1 0.39128806 0.62516043 0.22731618 1 0.126862 0 0.116537 0.088939 0 1.010633 0
86
+ H H52 1 0.49729614 0.09965651 0.68575658 1 0.116468 0 0.116764 0.091368 0 1.037383 0
87
+ H H53 1 0.99730798 0.40033964 0.81424057 1 0.116116 0 0.11674 0.091324 0 1.037319 0
88
+ H H54 1 0.50269837 0.90034011 0.31424701 1 0.116262 0 0.116724 0.091322 0 1.037288 0
89
+ H H55 1 0.00269432 0.59965820 0.18575889 1 0.116415 0 0.116742 0.091349 0 1.037349 0
90
+ H H56 1 0.59921866 0.23030354 0.13554095 1 0.164054 0 0.111027 0.129822 0 1.034195 0
91
+ H H57 1 0.09921872 0.26969212 0.36445987 1 0.16404 0 0.110999 0.129823 0 1.034279 0
92
+ H H58 1 0.40078266 0.76969736 0.86445977 1 0.164051 0 0.110991 0.129811 0 1.034239 0
93
+ H H59 1 0.90077188 0.73031000 0.63554211 1 0.163896 0 0.111039 0.129839 0 1.034263 0
94
+ H H60 1 0.16247732 0.20766462 0.81218902 1 0.127501 0 0.112764 0.125187 0 0.990884 0
95
+ H H61 1 0.66248492 0.29234603 0.68780980 1 0.127683 0 0.112827 0.125259 0 0.990842 0
96
+ H H62 1 0.83753083 0.79234728 0.18781303 1 0.127699 0 0.112836 0.125239 0 0.990798 0
97
+ H H63 1 0.33752907 0.70765301 0.31218595 1 0.127278 0 0.112807 0.125264 0 0.990855 0
98
+ H H64 1 0.48597755 0.43735852 0.09190234 1 0.121543 0 0.114109 0.088052 0 1.03351 0
99
+ H H65 1 0.98596407 0.06265037 0.40809693 1 0.121384 0 0.114121 0.088123 0 1.033584 0
100
+ H H66 1 0.51404814 0.56265583 0.90809849 1 0.121284 0 0.114158 0.088199 0 1.033524 0
101
+ H H67 1 0.01403043 0.93736579 0.59189483 1 0.121172 0 0.114134 0.088143 0 1.033593 0
102
+ H H68 1 0.19328007 0.20530091 0.08865383 1 0.116424 0 0.10942 0.121637 0 1.035685 0
103
+ H H69 1 0.69327778 0.29469881 0.41134736 1 0.116354 0 0.10941 0.121685 0 1.035594 0
104
+ H H70 1 0.80671931 0.79469999 0.91134814 1 0.116298 0 0.109388 0.121618 0 1.035668 0
105
+ H H71 1 0.30671477 0.70530452 0.58865256 1 0.11639 0 0.109429 0.121691 0 1.035657 0
106
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107
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+ C C237 1 0.76996341 0.27222816 0.38411861 1 0.030169 0 -0.075588 -0.145624 0 3.902014 0
272
+ C C238 1 0.73003001 0.77222536 0.88412382 1 0.030341 0 -0.07564 -0.145696 0 3.902128 0
273
+ C C239 1 0.23002915 0.72777701 0.61588008 1 0.030512 0 -0.07576 -0.145879 0 3.90229 0
274
+ C C240 1 0.23781929 0.27153884 0.16349801 1 0.458387 0 0.051508 0.110621 0 3.929662 0
275
+ C C241 1 0.73781732 0.22845983 0.33649903 1 0.458434 0 0.05146 0.110562 0 3.929774 0
276
+ C C242 1 0.76218203 0.72846083 0.83650353 1 0.458447 0 0.051494 0.110648 0 3.929788 0
277
+ C C243 1 0.26217718 0.77154595 0.66349885 1 0.458451 0 0.051439 0.110508 0 3.92977 0
278
+ C C244 1 0.46729602 0.01447871 0.89508492 1 -0.062777 0 -0.088379 -0.175978 0 3.963894 0
279
+ C C245 1 0.96730336 0.48552769 0.60490763 1 -0.063658 0 -0.088231 -0.175714 0 3.964066 0
280
+ C C246 1 0.53270726 0.98552096 0.10491621 1 -0.062902 0 -0.088388 -0.175996 0 3.963824 0
281
+ C C247 1 0.03268238 0.51445547 0.39509667 1 -0.063309 0 -0.088259 -0.175495 0 3.963844 0
282
+ C C248 1 0.44790406 0.24333412 0.50926030 1 -0.082459 0 -0.09355 -0.119903 0 4.013277 0
283
+ C C249 1 0.94789812 0.25665875 0.99073276 1 -0.082667 0 -0.093465 -0.119709 0 4.013409 0
284
+ C C250 1 0.55208947 0.75666003 0.49073542 1 -0.082493 0 -0.093483 -0.119753 0 4.013131 0
285
+ C C251 1 0.05209736 0.74334091 0.00926342 1 -0.083105 0 -0.093565 -0.119914 0 4.013276 0
286
+ C C252 1 0.24753112 0.05759871 0.91344541 1 0.011956 0 -0.073196 -0.14729 0 3.909138 0
287
+ C C253 1 0.74754870 0.44240803 0.58655587 1 0.012452 0 -0.073142 -0.147123 0 3.908829 0
288
+ C C254 1 0.75246436 0.94239669 0.08655817 1 0.011241 0 -0.073286 -0.147338 0 3.909227 0
289
+ C C255 1 0.25244191 0.55758492 0.41344645 1 0.0126 0 -0.073203 -0.147112 0 3.909203 0
290
+ C C256 1 0.19936551 0.41376373 0.03425015 1 0.49438 0 0.051729 0.101941 0 3.910821 0
291
+ C C257 1 0.69936971 0.08623787 0.46575595 1 0.494689 0 0.051908 0.102154 0 3.911408 0
292
+ C C258 1 0.80064556 0.58623779 0.96575636 1 0.494743 0 0.051832 0.10219 0 3.911158 0
293
+ C C259 1 0.30063942 0.91375875 0.53424598 1 0.494821 0 0.05183 0.102077 0 3.911402 0
294
+ C C260 1 0.45670090 0.28819995 0.46095546 1 -0.028303 0 -0.088239 -0.102134 0 3.999162 0
295
+ C C261 1 0.95670771 0.21178983 0.03903404 1 -0.027761 0 -0.088039 -0.1019 0 3.998941 0
296
+ C C262 1 0.54328873 0.71178564 0.53903937 1 -0.027837 0 -0.08819 -0.101996 0 3.999179 0
297
+ C C263 1 0.04329459 0.78820798 0.96095923 1 -0.027943 0 -0.088154 -0.101961 0 3.999159 0
298
+ C C264 1 0.81526004 0.40843583 0.24966553 1 -0.07053 0 -0.082841 -0.083894 0 3.950535 0
299
+ C C265 1 0.31527391 0.09156684 0.25033368 1 -0.070474 0 -0.08274 -0.083689 0 3.95055 0
300
+ C C266 1 0.18473934 0.59156505 0.75033231 1 -0.070546 0 -0.082882 -0.083959 0 3.950825 0
301
+ C C267 1 0.68472546 0.90842977 0.74966536 1 -0.070853 0 -0.082668 -0.083633 0 3.950447 0
302
+ C C268 1 0.31714146 0.19004508 0.41403715 1 -0.017133 0 -0.085624 -0.089049 0 3.985622 0
303
+ C C269 1 0.81715272 0.30994293 0.08596193 1 -0.017274 0 -0.085527 -0.088697 0 3.985441 0
304
+ C C270 1 0.68283063 0.80994053 0.58596594 1 -0.017321 0 -0.085574 -0.088791 0 3.985566 0
305
+ C C271 1 0.18284861 0.69004756 0.91403582 1 -0.017056 0 -0.085605 -0.088921 0 3.985364 0
306
+ N N272 1 0.32775888 0.30121642 0.19893034 1 -1.243307 0 -0.320438 -0.250087 0 3.523829 0
307
+ N N273 1 0.82776820 0.19878081 0.30107161 1 -1.243584 0 -0.320435 -0.250105 0 3.523841 0
308
+ N N274 1 0.67224245 0.69878570 0.80107122 1 -1.243507 0 -0.320464 -0.250232 0 3.523919 0
309
+ N N275 1 0.17222923 0.80122436 0.69892709 1 -1.243623 0 -0.320347 -0.249839 0 3.523542 0
310
+ N N276 1 0.35120910 0.13415584 0.01780365 1 -1.12292 0 -0.325916 -0.408195 0 3.150449 0
311
+ N N277 1 0.85121457 0.36584883 0.48219813 1 -1.123277 0 -0.32588 -0.40813 0 3.150455 0
312
+ N N278 1 0.64879223 0.86584384 0.98219996 1 -1.12304 0 -0.325811 -0.407977 0 3.150339 0
313
+ N N279 1 0.14878091 0.63414229 0.51780624 1 -1.123303 0 -0.325927 -0.408119 0 3.150599 0
314
+ N N280 1 0.56171919 0.17218470 0.03304514 1 -0.627087 0 -0.209209 -0.22069 0 3.090366 0
315
+ N N281 1 0.06171835 0.32781385 0.46695152 1 -0.627198 0 -0.209201 -0.220597 0 3.090341 0
316
+ N N282 1 0.43828604 0.82781986 0.96695438 1 -0.627077 0 -0.209125 -0.220543 0 3.090383 0
317
+ N N283 1 0.93827323 0.67218827 0.53305169 1 -0.627245 0 -0.20923 -0.220679 0 3.090129 0
318
+ N N284 1 0.55049000 0.12959742 0.98535790 1 -0.783549 0 -0.260758 -0.1562 0 3.703489 0
319
+ N N285 1 0.05049610 0.37039931 0.51463982 1 -0.783523 0 -0.260748 -0.156247 0 3.703224 0
320
+ N N286 1 0.44951231 0.87040164 0.01464364 1 -0.783806 0 -0.260818 -0.156267 0 3.703387 0
321
+ N N287 1 0.94949743 0.62959976 0.48536337 1 -0.783586 0 -0.260763 -0.156169 0 3.703102 0
322
+ N N288 1 0.29294070 0.96828785 0.83602869 1 -1.222644 0 -0.305001 -0.222498 0 3.437045 0
323
+ N N289 1 0.79296323 0.53171601 0.66397710 1 -1.222811 0 -0.305017 -0.222311 0 3.436461 0
324
+ N N290 1 0.70706063 0.03171306 0.16397493 1 -1.222673 0 -0.305086 -0.222519 0 3.436834 0
325
+ N N291 1 0.20702055 0.46827633 0.33602728 1 -1.222632 0 -0.304947 -0.222229 0 3.436702 0
326
+ N N292 1 0.30090427 0.10668068 0.70444135 1 -1.244306 0 -0.322767 -0.23959 0 3.525288 0
327
+ N N293 1 0.80091899 0.39332687 0.79555612 1 -1.243944 0 -0.322823 -0.23971 0 3.525586 0
328
+ N N294 1 0.69909315 0.89332633 0.29556025 1 -1.24441 0 -0.322842 -0.239709 0 3.525363 0
329
+ N N295 1 0.19909404 0.60667706 0.20443885 1 -1.244449 0 -0.322843 -0.239771 0 3.525619 0
330
+ N N296 1 0.32223076 0.27506087 0.88603492 1 -1.163001 0 -0.32904 -0.409188 0 3.146994 0
331
+ N N297 1 0.82223374 0.22494006 0.61396725 1 -1.162798 0 -0.329032 -0.409154 0 3.147078 0
332
+ N N298 1 0.67777544 0.72494676 0.11396751 1 -1.163147 0 -0.329088 -0.409296 0 3.146954 0
333
+ N N299 1 0.17777636 0.77505166 0.38603423 1 -1.163206 0 -0.329142 -0.409324 0 3.147101 0
334
+ N N300 1 0.53306142 0.26442477 0.85781159 1 -0.617152 0 -0.223426 -0.250884 0 3.126731 0
335
+ N N301 1 0.03306510 0.23557616 0.64218345 1 -0.61676 0 -0.223437 -0.250925 0 3.126648 0
336
+ N N302 1 0.46694575 0.73558101 0.14218670 1 -0.617028 0 -0.223473 -0.250975 0 3.126879 0
337
+ N N303 1 0.96694402 0.76442167 0.35781561 1 -0.616898 0 -0.223439 -0.250925 0 3.126721 0
338
+ N N304 1 0.52619199 0.30710159 0.90536012 1 -0.810568 0 -0.256135 -0.136774 0 3.660313 0
339
+ N N305 1 0.02619772 0.19289809 0.59463414 1 -0.810556 0 -0.256108 -0.136746 0 3.660148 0
340
+ N N306 1 0.47381324 0.69290663 0.09463571 1 -0.810976 0 -0.256129 -0.136815 0 3.660499 0
341
+ N N307 1 0.97381336 0.80709852 0.40536655 1 -0.811223 0 -0.25618 -0.137086 0 3.66036 0
342
+ N N308 1 0.29006815 0.43571377 0.07192808 1 -1.224007 0 -0.317826 -0.230386 0 3.499339 0
343
+ N N309 1 0.79006240 0.06429981 0.42807270 1 -1.224278 0 -0.317948 -0.230566 0 3.499848 0
344
+ N N310 1 0.70995072 0.56429691 0.92807355 1 -1.2243 0 -0.317983 -0.230668 0 3.499667 0
345
+ N N311 1 0.20993990 0.93571024 0.57192190 1 -1.223997 0 -0.317949 -0.23046 0 3.499651 0
346
+ O O312 1 0.30665514 0.29693518 0.32583174 1 -1.17065 0 -0.338389 -0.56812 0 2.326193 0
347
+ O O313 1 0.80666832 0.20306071 0.17416131 1 -1.170382 0 -0.338306 -0.568014 0 2.325954 0
348
+ O O314 1 0.69332280 0.70305591 0.67416313 1 -1.170224 0 -0.33842 -0.568131 0 2.326064 0
349
+ O O315 1 0.19333398 0.79693588 0.82583319 1 -1.17065 0 -0.338353 -0.568017 0 2.326182 0
350
+ O O316 1 0.48557245 0.36505152 0.35712352 1 -1.174998 0 -0.326464 -0.556938 0 2.136457 0
351
+ O O317 1 0.98560115 0.13494145 0.14286944 1 -1.174618 0 -0.326402 -0.55693 0 2.135785 0
352
+ O O318 1 0.51440159 0.63493225 0.64287749 1 -1.174681 0 -0.326601 -0.556991 0 2.135851 0
353
+ O O319 1 0.01439725 0.86505270 0.85712504 1 -1.174485 0 -0.326452 -0.556936 0 2.13588 0
354
+ O O320 1 0.46212634 0.09993848 0.58618452 1 -1.16765 0 -0.304847 -0.529025 0 2.14535 0
355
+ O O321 1 0.96212315 0.40006731 0.91381634 1 -1.167487 0 -0.304766 -0.529068 0 2.145283 0
356
+ O O322 1 0.53788961 0.90007036 0.41381585 1 -1.167978 0 -0.304844 -0.529045 0 2.145538 0
357
+ O O323 1 0.03786940 0.59993297 0.08618397 1 -1.167844 0 -0.30473 -0.528976 0 2.145466 0
358
+ O O324 1 0.24404908 0.10565969 0.57772646 1 -1.181866 0 -0.324801 -0.572547 0 2.370227 0
359
+ O O325 1 0.74403660 0.39433908 0.92227644 1 -1.181935 0 -0.324737 -0.572412 0 2.369991 0
360
+ O O326 1 0.75596297 0.89433817 0.42228416 1 -1.182016 0 -0.324686 -0.572396 0 2.369975 0
361
+ O O327 1 0.25594913 0.60566608 0.07772101 1 -1.181677 0 -0.324805 -0.572576 0 2.370116 0
362
+ O O328 1 0.08437849 0.38193637 0.24516069 1 -1.179549 0 -0.308055 -0.542186 0 2.3899 0
363
+ O O329 1 0.58439034 0.11806717 0.25483662 1 -1.179881 0 -0.308048 -0.542098 0 2.389774 0
364
+ O O330 1 0.91562673 0.61806940 0.75483430 1 -1.179486 0 -0.308033 -0.542048 0 2.389809 0
365
+ O O331 1 0.41559832 0.88194472 0.74516006 1 -1.179567 0 -0.30811 -0.542105 0 2.389943 0
366
+ O O332 1 0.09955058 0.44557798 0.16308588 1 -1.202194 0 -0.320075 -0.576119 0 2.448771 0
367
+ O O333 1 0.59955444 0.05442073 0.33690876 1 -1.201982 0 -0.320054 -0.576052 0 2.448717 0
368
+ O O334 1 0.90044295 0.55442350 0.83690370 1 -1.201831 0 -0.32004 -0.576006 0 2.448689 0
369
+ O O335 1 0.40045273 0.94558259 0.66308413 1 -1.202375 0 -0.320094 -0.576125 0 2.448757 0
370
+ O O336 1 0.41419784 0.46171503 0.24883336 1 -1.200225 0 -0.319387 -0.573064 0 2.454841 0
371
+ O O337 1 0.91421679 0.03828193 0.25116238 1 -1.200137 0 -0.3193 -0.572928 0 2.454738 0
372
+ O O338 1 0.58580251 0.53828526 0.75116736 1 -1.200323 0 -0.319335 -0.57295 0 2.454847 0
373
+ O O339 1 0.08578259 0.96172142 0.74884332 1 -1.200265 0 -0.319353 -0.573047 0 2.454916 0
374
+ O O340 1 0.43537385 0.51373580 0.16328658 1 -1.182321 0 -0.31244 -0.542724 0 2.395527 0
375
+ O O341 1 0.93536792 0.98626736 0.33671438 1 -1.182289 0 -0.312569 -0.543041 0 2.395445 0
376
+ O O342 1 0.56463918 0.48626816 0.83671665 1 -1.180121 0 -0.312476 -0.542883 0 2.395407 0
377
+ O O343 1 0.06463146 0.01372743 0.66328878 1 -1.182443 0 -0.31255 -0.54298 0 2.395716 0
qmof_database/relaxed_structures/qmof-4514cfa.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H12C18O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.30780110
5
+ _cell_length_b 21.69271075
6
+ _cell_length_c 17.03524900
7
+ _cell_angle_alpha 59.35572886
8
+ _cell_angle_beta 66.86433826
9
+ _cell_angle_gamma 90.34777001
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H12C18O13
12
+ _chemical_formula_sum 'Zn8 H24 C36 O26'
13
+ _cell_volume 4320.57000184
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 0.94002865 0.89194732 0.10480000 1 1.306436 0 0.670978 0.968656 0 2.358379 0
35
+ Zn Zn1 1 0.93980877 0.04333166 0.10063943 1 1.30776 0 0.670495 0.970339 0 2.353404 0
36
+ Zn Zn2 1 0.90835511 0.03298036 0.93256566 1 1.304759 0 0.667437 0.957631 0 2.395863 0
37
+ Zn Zn3 1 0.11741029 0.03862023 0.92375319 1 1.316981 0 0.667506 0.960492 0 2.385764 0
38
+ Zn Zn4 1 0.50915541 0.60953107 0.93750587 1 1.315993 0 0.670592 0.968418 0 2.35767 0
39
+ Zn Zn5 1 0.51283721 0.46051809 0.93520649 1 1.315912 0 0.671102 0.971563 0 2.352023 0
40
+ Zn Zn6 1 0.33472282 0.46063378 0.11624238 1 1.316292 0 0.667065 0.960299 0 2.382083 0
41
+ Zn Zn7 1 0.54471378 0.46796673 0.10504200 1 1.305837 0 0.666593 0.955585 0 2.399563 0
42
+ H H8 1 0.77219369 0.88248908 0.43967059 1 0.070627 0 0.112613 0.13208 0 0.978955 0
43
+ H H9 1 0.77175905 0.74541198 0.42695385 1 0.099805 0 0.113167 0.112565 0 0.973885 0
44
+ H H10 1 0.67672270 0.76176401 0.61338559 1 0.099058 0 0.113157 0.112407 0 0.973161 0
45
+ H H11 1 0.67752446 0.62577866 0.59812658 1 0.086532 0 0.113105 0.132078 0 0.979305 0
46
+ H H12 1 0.69316898 0.86525771 0.98268838 1 0.092698 0 0.113221 0.131921 0 0.978085 0
47
+ H H13 1 0.80317073 0.74656551 0.06024715 1 0.10052 0 0.112655 0.111623 0 0.974324 0
48
+ H H14 1 0.64484266 0.75374349 0.98429666 1 0.090327 0 0.112994 0.111587 0 0.974283 0
49
+ H H15 1 0.75545207 0.63528777 0.06089872 1 0.098903 0 0.113481 0.132387 0 0.979482 0
50
+ H H16 1 0.26990261 0.87291200 0.89418013 1 0.091192 0 0.112986 0.131738 0 0.979102 0
51
+ H H17 1 0.12403651 0.74018935 0.11146601 1 0.085178 0 0.113088 0.112259 0 0.972793 0
52
+ H H18 1 0.32175948 0.75584596 0.93978583 1 0.093458 0 0.112192 0.110804 0 0.974736 0
53
+ H H19 1 0.17745296 0.62184707 0.15657853 1 0.110612 0 0.113354 0.132742 0 0.978988 0
54
+ H H20 1 0.80474367 0.23481274 0.88108398 1 0.084452 0 0.113003 0.131938 0 0.978597 0
55
+ H H21 1 0.74982097 0.19133728 0.10089690 1 0.115032 0 0.113474 0.113058 0 0.972004 0
56
+ H H22 1 0.70912115 0.31576140 0.92574947 1 0.110356 0 0.114106 0.114062 0 0.971698 0
57
+ H H23 1 0.65493659 0.27051534 0.14617485 1 0.079154 0 0.113231 0.132174 0 0.979154 0
58
+ H H24 1 0.29627986 0.19001362 0.93745297 1 0.090205 0 0.112762 0.131357 0 0.980107 0
59
+ H H25 1 0.11441130 0.21274220 0.07472803 1 0.09195 0 0.113296 0.112775 0 0.974143 0
60
+ H H26 1 0.33995220 0.29068777 0.95874090 1 0.108816 0 0.11325 0.112685 0 0.973365 0
61
+ H H27 1 0.15769759 0.31279524 0.09651353 1 0.105366 0 0.112782 0.131804 0 0.979714 0
62
+ H H28 1 0.08017679 0.15952287 0.59581937 1 0.096959 0 0.113176 0.133165 0 0.97727 0
63
+ H H29 1 0.25116757 0.22123426 0.61080868 1 0.094088 0 0.113806 0.114059 0 0.974329 0
64
+ H H30 1 0.20441486 0.27239432 0.42643498 1 0.089243 0 0.114223 0.114399 0 0.974391 0
65
+ H H31 1 0.37446849 0.33420057 0.44250843 1 0.102774 0 0.11303 0.13194 0 0.977439 0
66
+ C C32 1 0.84760221 0.89297108 0.29295918 1 1.534751 0 0.220114 0.644156 0 4.176533 0
67
+ C C33 1 0.78807072 0.84990631 0.40607480 1 -0.032634 0 -0.085919 -0.229172 0 3.872749 0
68
+ C C34 1 0.75383798 0.77512316 0.46495391 1 -0.04782 0 -0.066918 -0.020866 0 3.996283 0
69
+ C C35 1 0.69486552 0.73236294 0.57495249 1 0.013237 0 -0.066574 -0.021748 0 3.995672 0
70
+ C C36 1 0.66111168 0.65756122 0.63292226 1 -0.046398 0 -0.086179 -0.229074 0 3.874054 0
71
+ C C37 1 0.60174136 0.61313976 0.74610718 1 1.49874 0 0.22027 0.645502 0 4.174273 0
72
+ C C38 1 0.80419457 0.88237050 0.02482561 1 1.550193 0 0.218691 0.644506 0 4.17474 0
73
+ C C39 1 0.74266319 0.83818261 0.01305577 1 -0.03365 0 -0.085209 -0.225505 0 3.876842 0
74
+ C C40 1 0.75127226 0.77070652 0.03140076 1 -0.046659 0 -0.067043 -0.022954 0 4.005268 0
75
+ C C41 1 0.69672790 0.72957983 0.01314520 1 -0.024708 0 -0.067397 -0.022182 0 4.004804 0
76
+ C C42 1 0.70577730 0.66232295 0.03080316 1 -0.038624 0 -0.085308 -0.22644 0 3.879333 0
77
+ C C43 1 0.64496566 0.61846401 0.01798872 1 1.538085 0 0.218024 0.642531 0 4.1767 0
78
+ C C44 1 0.13889937 0.88680089 0.99124238 1 1.546034 0 0.21912 0.643573 0 4.176802 0
79
+ C C45 1 0.20501725 0.84219555 0.96924457 1 -0.065792 0 -0.085941 -0.226402 0 3.87888 0
80
+ C C46 1 0.18961840 0.76884476 0.03671854 1 0.005845 0 -0.067035 -0.023536 0 4.003052 0
81
+ C C47 1 0.25634073 0.72687102 0.01468375 1 -0.028868 0 -0.067552 -0.02242 0 4.004024 0
82
+ C C48 1 0.24182805 0.65348454 0.08115280 1 -0.030746 0 -0.086445 -0.228382 0 3.877984 0
83
+ C C49 1 0.30905485 0.61028993 0.05656044 1 1.51597 0 0.218378 0.642836 0 4.174401 0
84
+ C C50 1 0.84402731 0.14102832 0.98336422 1 1.524324 0 0.216499 0.639674 0 4.184396 0
85
+ C C51 1 0.80034599 0.20490735 0.95753505 1 -0.018612 0 -0.085806 -0.225105 0 3.881607 0
86
+ C C52 1 0.75328512 0.22364883 0.02472240 1 -0.042693 0 -0.069133 -0.026489 0 4.007481 0
87
+ C C53 1 0.70594758 0.28326621 0.00178208 1 -0.042793 0 -0.068072 -0.025637 0 4.005867 0
88
+ C C54 1 0.65862563 0.30107517 0.07002135 1 -0.038062 0 -0.086312 -0.226121 0 3.881983 0
89
+ C C55 1 0.61312491 0.36396532 0.04691598 1 1.54924 0 0.215833 0.638678 0 4.183125 0
90
+ C C56 1 0.14777200 0.12446694 0.00404698 1 1.515433 0 0.218647 0.642447 0 4.183867 0
91
+ C C57 1 0.21937621 0.18162922 0.98689756 1 -0.028424 0 -0.086967 -0.227538 0 3.878046 0
92
+ C C58 1 0.19260152 0.22305344 0.02624923 1 -0.028201 0 -0.067235 -0.022883 0 4.001341 0
93
+ C C59 1 0.26174136 0.28030134 0.00722693 1 -0.039363 0 -0.066964 -0.02173 0 3.997659 0
94
+ C C60 1 0.23469426 0.32141853 0.04704200 1 -0.042879 0 -0.086413 -0.228309 0 3.875649 0
95
+ C C61 1 0.30590611 0.37820936 0.03099665 1 1.520292 0 0.218561 0.643292 0 4.179198 0
96
+ C C62 1 0.08678265 0.11111752 0.74111162 1 1.562723 0 0.21672 0.641588 0 4.17876 0
97
+ C C63 1 0.12555729 0.16437098 0.62927673 1 -0.127548 0 -0.085742 -0.227743 0 3.875323 0
98
+ C C64 1 0.20954969 0.21891008 0.57246322 1 0.069871 0 -0.067804 -0.023102 0 4.00604 0
99
+ C C65 1 0.24595542 0.27458381 0.46491311 1 -0.009916 0 -0.068795 -0.024742 0 4.007206 0
100
+ C C66 1 0.32940677 0.32953081 0.40865366 1 -0.110651 0 -0.084757 -0.224254 0 3.875898 0
101
+ C C67 1 0.36741533 0.38428208 0.29729953 1 1.559091 0 0.216098 0.638284 0 4.181225 0
102
+ O O68 1 0.97586992 0.00056823 0.01862079 1 -1.204342 0 -0.574763 -1.033146 0 2.543801 0
103
+ O O69 1 0.87061582 0.96361185 0.24774957 1 -1.144952 0 -0.319817 -0.550385 0 2.282077 0
104
+ O O70 1 0.87060906 0.85697875 0.25043409 1 -1.165432 0 -0.319349 -0.555516 0 2.31126 0
105
+ O O71 1 0.57972666 0.54271037 0.78926937 1 -1.14353 0 -0.320677 -0.552031 0 2.283336 0
106
+ O O72 1 0.57796381 0.64775622 0.79061542 1 -1.162785 0 -0.318869 -0.554718 0 2.305489 0
107
+ O O73 1 0.80262735 0.95073128 0.98416242 1 -1.163973 0 -0.323363 -0.552453 0 2.280973 0
108
+ O O74 1 0.85431403 0.85052636 0.07188194 1 -1.172236 0 -0.318095 -0.556478 0 2.299743 0
109
+ O O75 1 0.64792241 0.55045155 0.05687847 1 -1.157784 0 -0.323744 -0.551478 0 2.283125 0
110
+ O O76 1 0.59417140 0.65021366 0.97177359 1 -1.173908 0 -0.3172 -0.555038 0 2.299793 0
111
+ O O77 1 0.17196743 0.95695507 0.92410461 1 -1.170749 0 -0.321014 -0.551245 0 2.291004 0
112
+ O O78 1 0.05654054 0.85328161 0.07314098 1 -1.171094 0 -0.319626 -0.555384 0 2.294252 0
113
+ O O79 1 0.27781792 0.53987073 0.12226765 1 -1.153311 0 -0.320688 -0.550895 0 2.286814 0
114
+ O O80 1 0.39063041 0.64524207 0.97381180 1 -1.171152 0 -0.319453 -0.555451 0 2.29722 0
115
+ O O81 1 0.86702720 0.12169483 0.91967752 1 -1.151932 0 -0.321509 -0.551107 0 2.292175 0
116
+ O O82 1 0.85446424 0.11012825 0.06500714 1 -1.173123 0 -0.318353 -0.55504 0 2.295793 0
117
+ O O83 1 0.58985998 0.38168886 0.11230167 1 -1.164555 0 -0.320363 -0.549063 0 2.293671 0
118
+ O O84 1 0.60130892 0.39550115 0.96605691 1 -1.175663 0 -0.31866 -0.554628 0 2.290541 0
119
+ O O85 1 0.18447744 0.09480640 0.95404796 1 -1.153114 0 -0.321863 -0.550597 0 2.288133 0
120
+ O O86 1 0.05705487 0.10970110 0.06534699 1 -1.164909 0 -0.318622 -0.556509 0 2.309394 0
121
+ O O87 1 0.26868801 0.40716635 0.08188486 1 -1.156182 0 -0.322382 -0.551347 0 2.286448 0
122
+ O O88 1 0.39680819 0.39333181 0.96983416 1 -1.163978 0 -0.3185 -0.55672 0 2.305419 0
123
+ O O89 1 0.99984291 0.06901888 0.78905905 1 -1.163927 0 -0.326002 -0.556496 0 2.2681 0
124
+ O O90 1 0.14108736 0.11171267 0.78189573 1 -1.170421 0 -0.320459 -0.556212 0 2.305049 0
125
+ O O91 1 0.45333242 0.42755644 0.25019835 1 -1.166427 0 -0.325624 -0.555206 0 2.269586 0
126
+ O O92 1 0.31341333 0.38404677 0.25604811 1 -1.173648 0 -0.320181 -0.554617 0 2.301679 0
127
+ O O93 1 0.47597842 0.50092809 0.02017299 1 -1.222935 0 -0.574183 -1.033565 0 2.544737 0
qmof_database/relaxed_structures/qmof-45d40cb.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Na3ErH10C14(NO4)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.74752890
5
+ _cell_length_b 9.03974558
6
+ _cell_length_c 14.92841616
7
+ _cell_angle_alpha 100.11540939
8
+ _cell_angle_beta 105.18494870
9
+ _cell_angle_gamma 94.70601468
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Na3ErH10C14(NO4)4
12
+ _chemical_formula_sum 'Na6 Er2 H20 C28 N8 O32'
13
+ _cell_volume 1111.31396887
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
+ Na Na0 1 0.73806516 0.39362381 0.24468760 1 0 0.911905 0 0.403072 0 0 0.877655 0 0.553957 0 0 0.886771 0 0.532104 0 0 0.717437 0.870787 0 0.569744 0
49
+ Na Na1 1 0.26195432 0.60635275 0.75531567 1 0 0.91192 0 0.402977 0 0 0.877628 0 0.553937 0 0 0.886794 0 0.532001 0 0 0.717381 0.870759 0 0.569723 0
50
+ Na Na2 1 0.61540605 0.03231162 0.16382135 1 0 0.920266 0 0.335536 0 0 0.881401 0 0.473155 0 0 0.891801 0 0.451587 0 0 0.669202 0.873544 0 0.488815 0
51
+ Na Na3 1 0.38458987 0.96769092 0.83617863 1 0 0.92026 0 0.335526 0 0 0.881386 0 0.473153 0 0 0.891788 0 0.45158 0 0 0.669162 0.873529 0 0.488815 0
52
+ Na Na4 1 0.93477895 0.11858289 0.35932763 1 0 0.899336 0 0.395556 0 0 0.857333 0 0.549307 0 0 0.868283 0 0.526253 0 0 0.693168 0.849222 0 0.565894 0
53
+ Na Na5 1 0.06522187 0.88142080 0.64067326 1 0 0.899342 0 0.395645 0 0 0.857375 0 0.549376 0 0 0.868319 0 0.526325 0 0 0.693251 0.849264 0 0.565962 0
54
+ Er Er6 1 0.23177477 0.88326459 0.23455838 1 0 2.195078 0 1.756315 0 0 2.024773 0 2.26709 0 0 2.076723 0 2.224716 0 0 1.55689 1.984842 0 2.301019 0
55
+ Er Er7 1 0.76821197 0.11674024 0.76544168 1 0 2.19513 0 1.756314 0 0 2.024764 0 2.267216 0 0 2.076714 0 2.22484 0 0 1.557015 1.984833 0 2.301155 0
56
+ H H8 1 0.42800500 0.18270410 0.05437971 1 0 0.414114 0 0.885223 0 0 0.385804 0 0.945538 0 0 0.395993 0 0.930401 0 0 0.291151 0.378526 0 0.956348 0
57
+ H H9 1 0.57198710 0.81729744 0.94562493 1 0 0.414243 0 0.885054 0 0 0.385923 0 0.945384 0 0 0.396119 0 0.930236 0 0 0.291174 0.378647 0 0.956189 0
58
+ H H10 1 0.46788046 0.33126610 0.13454839 1 0 0.418096 0 0.879438 0 0 0.390349 0 0.939662 0 0 0.400047 0 0.925001 0 0 0.292166 0.383417 0 0.950144 0
59
+ H H11 1 0.53212416 0.66873863 0.86544919 1 0 0.418073 0 0.879476 0 0 0.390317 0 0.939726 0 0 0.400018 0 0.925061 0 0 0.292133 0.383395 0 0.950203 0
60
+ H H12 1 0.73683017 0.87909865 0.32686408 1 0 0.432408 0 0.857937 0 0 0.407473 0 0.911851 0 0 0.416018 0 0.899188 0 0 0.306259 0.4014 0 0.920879 0
61
+ H H13 1 0.26316860 0.12089947 0.67313995 1 0 0.432495 0 0.857837 0 0 0.407542 0 0.91179 0 0 0.416087 0 0.899126 0 0 0.306254 0.401468 0 0.920819 0
62
+ H H14 1 0.84319395 0.81695547 0.26163235 1 0 0.430616 0 0.861325 0 0 0.404634 0 0.916506 0 0 0.413843 0 0.902883 0 0 0.305772 0.398135 0 0.926128 0
63
+ H H15 1 0.15680563 0.18304829 0.73837169 1 0 0.430746 0 0.861157 0 0 0.404783 0 0.916297 0 0 0.41399 0 0.902677 0 0 0.305864 0.398286 0 0.925916 0
64
+ H H16 1 0.05284772 0.35340839 0.54163414 1 0 0.425213 0 0.876785 0 0 0.399766 0 0.93068 0 0 0.409656 0 0.916239 0 0 0.2852 0.392783 0 0.940868 0
65
+ H H17 1 0.94716724 0.64659542 0.45837305 1 0 0.425194 0 0.876815 0 0 0.399748 0 0.930706 0 0 0.409638 0 0.916264 0 0 0.285164 0.392765 0 0.940893 0
66
+ H H18 1 0.14721880 0.21923480 0.51290273 1 0 0.400539 0 0.9087 0 0 0.37011 0 0.97382 0 0 0.380773 0 0.957965 0 0 0.280526 0.362557 0 0.985039 0
67
+ H H19 1 0.85279380 0.78077550 0.48709265 1 0 0.400599 0 0.90862 0 0 0.370178 0 0.973726 0 0 0.380841 0 0.957872 0 0 0.280562 0.362625 0 0.984946 0
68
+ H H20 1 0.06368627 0.47075421 0.38003350 1 0 0.438785 0 0.813786 0 0 0.417924 0 0.871797 0 0 0.42604 0 0.859956 0 0 0.326146 0.41211 0 0.879825 0
69
+ H H21 1 0.93633203 0.52924721 0.61996864 1 0 0.438795 0 0.813853 0 0 0.417943 0 0.871775 0 0 0.426058 0 0.859936 0 0 0.326145 0.412128 0 0.879855 0
70
+ H H22 1 0.01671598 0.59555200 0.31635928 1 0 0.431718 0 0.862717 0 0 0.396658 0 0.932557 0 0 0.407702 0 0.916292 0 0 0.298397 0.388831 0 0.944069 0
71
+ H H23 1 0.98330993 0.40445281 0.68364374 1 0 0.431815 0 0.862592 0 0 0.396737 0 0.932465 0 0 0.407784 0 0.916197 0 0 0.298455 0.388905 0 0.943989 0
72
+ H H24 1 0.62214502 0.54369479 0.43386168 1 0 0.097319 0 0.934148 0 0 0.100244 0 1.002373 0 0 0.104668 0 0.997791 0 0 0.128268 0.0969 0 1.006004 0
73
+ H H25 1 0.37785548 0.45631315 0.56612818 1 0 0.097369 0 0.934075 0 0 0.100321 0 1.002273 0 0 0.104763 0 0.997696 0 0 0.128269 0.096974 0 1.005902 0
74
+ H H26 1 0.25950023 0.47675640 0.04792332 1 0 0.122301 0 0.908363 0 0 0.127189 0 0.9681 0 0 0.132065 0 0.963552 0 0 0.135568 0.123534 0 0.971633 0
75
+ H H27 1 0.74048070 0.52325881 0.95208419 1 0 0.122388 0 0.908549 0 0 0.127241 0 0.968309 0 0 0.132126 0 0.963768 0 0 0.135614 0.123585 0 0.971842 0
76
+ C C28 1 0.44705856 0.67179404 0.36220649 1 0 0.064428 0 3.715635 0 0 0.069706 0 3.960108 0 0 0.069109 0 3.974581 0 0 0.125892 0.069469 0 3.950697 0
77
+ C C29 1 0.55292112 0.32819502 0.63779561 1 0 0.064294 0 3.715677 0 0 0.069734 0 3.960026 0 0 0.06914 0 3.974497 0 0 0.125938 0.069494 0 3.95062 0
78
+ C C30 1 0.54199179 0.62794081 0.44171543 1 0 0.113538 0 3.649795 0 0 0.075708 0 3.920218 0 0 0.081791 0 3.930938 0 0 0.076342 0.071602 0 3.913407 0
79
+ C C31 1 0.45799762 0.37204928 0.55828365 1 0 0.113464 0 3.6499 0 0 0.075601 0 3.920225 0 0 0.081656 0 3.930969 0 0 0.07634 0.071503 0 3.913408 0
80
+ C C32 1 0.44116122 0.79352546 0.53997578 1 0 0.081987 0 3.642184 0 0 0.081601 0 3.891972 0 0 0.084662 0 3.904477 0 0 0.14425 0.079175 0 3.884139 0
81
+ C C33 1 0.55883947 0.20646921 0.46002622 1 0 0.082415 0 3.642015 0 0 0.081828 0 3.891948 0 0 0.084893 0 3.904454 0 0 0.144444 0.079392 0 3.884115 0
82
+ C C34 1 0.34871297 0.84267225 0.46105108 1 0 0.05219 0 3.697833 0 0 0.048304 0 3.94628 0 0 0.046105 0 3.963262 0 0 0.123754 0.04916 0 3.935411 0
83
+ C C35 1 0.65129820 0.15733838 0.53895683 1 0 0.051914 0 3.698241 0 0 0.048122 0 3.946625 0 0 0.045924 0 3.963604 0 0 0.12371 0.049006 0 3.935716 0
84
+ C C36 1 0.43876201 0.60829942 0.25984548 1 0 0.667675 0 3.929424 0 0 0.616853 0 4.233631 0 0 0.650984 0 4.222572 0 0 0.226166 0.593794 0 4.240371 0
85
+ C C37 1 0.56122913 0.39172020 0.74015873 1 0 0.66823 0 3.929206 0 0 0.617263 0 4.233586 0 0 0.651394 0 4.222516 0 0 0.226354 0.594205 0 4.240331 0
86
+ C C38 1 0.43399738 0.85101193 0.63991331 1 0 0.713576 0 3.908664 0 0 0.663076 0 4.207774 0 0 0.698207 0 4.193979 0 0 0.237 0.638968 0 4.216481 0
87
+ C C39 1 0.56600626 0.14898602 0.36008480 1 0 0.713523 0 3.908533 0 0 0.663177 0 4.20744 0 0 0.698294 0 4.193671 0 0 0.236976 0.639072 0 4.216155 0
88
+ C C40 1 0.24121706 0.96583529 0.46207791 1 0 0.657527 0 3.912955 0 0 0.605733 0 4.218283 0 0 0.639102 0 4.209535 0 0 0.222743 0.583177 0 4.223608 0
89
+ C C41 1 0.75878657 0.03418104 0.53793134 1 0 0.657554 0 3.912887 0 0 0.605818 0 4.21812 0 0 0.639183 0 4.209368 0 0 0.222717 0.583254 0 4.223452 0
90
+ C C42 1 0.01024507 0.22571566 0.09140111 1 0 0.08931 0 3.640448 0 0 0.089032 0 3.889345 0 0 0.091666 0 3.902206 0 0 0.151193 0.086848 0 3.881447 0
91
+ C C43 1 0.98975293 0.77428459 0.90859765 1 0 0.089174 0 3.640566 0 0 0.088938 0 3.889443 0 0 0.091555 0 3.902332 0 0 0.151102 0.086757 0 3.881547 0
92
+ C C44 1 0.90350170 0.17425100 0.00047479 1 0 0.071846 0 3.664756 0 0 0.068234 0 3.90901 0 0 0.066273 0 3.925822 0 0 0.137062 0.069008 0 3.898157 0
93
+ C C45 1 0.09648183 0.82575606 0.99952364 1 0 0.071843 0 3.664797 0 0 0.068194 0 3.909002 0 0 0.066237 0 3.925811 0 0 0.137047 0.068968 0 3.898147 0
94
+ C C46 1 0.06177994 0.32747987 0.94159745 1 0 0.073728 0 3.729612 0 0 0.076775 0 3.978089 0 0 0.075339 0 3.995102 0 0 0.129483 0.077211 0 3.966766 0
95
+ C C47 1 0.93821866 0.67250794 0.05840154 1 0 0.073724 0 3.729561 0 0 0.076842 0 3.977905 0 0 0.075409 0 3.994918 0 0 0.129542 0.077271 0 3.966587 0
96
+ C C48 1 0.16012693 0.38646220 0.03377860 1 0 0.101041 0 3.612726 0 0 0.067486 0 3.87729 0 0 0.07217 0 3.889831 0 0 0.076668 0.064474 0 3.869092 0
97
+ C C49 1 0.83987869 0.61351654 0.96621997 1 0 0.1009 0 3.613046 0 0 0.067321 0 3.877655 0 0 0.071991 0 3.890201 0 0 0.076509 0.064314 0 3.869452 0
98
+ C C50 1 0.99407227 0.16271132 0.17596583 1 0 0.725595 0 3.90153 0 0 0.675988 0 4.19812 0 0 0.711579 0 4.182991 0 0 0.240651 0.651477 0 4.2079 0
99
+ C C51 1 0.00590616 0.83731841 0.82403397 1 0 0.725792 0 3.900767 0 0 0.676076 0 4.197538 0 0 0.711678 0 4.182397 0 0 0.240672 0.651552 0 4.207342 0
100
+ C C52 1 0.75200479 0.06235448 0.97326733 1 0 0.675293 0 3.894346 0 0 0.626048 0 4.193238 0 0 0.659554 0 4.184414 0 0 0.228942 0.603401 0 4.198492 0
101
+ C C53 1 0.24799246 0.93764138 0.02673691 1 0 0.67527 0 3.894076 0 0 0.626195 0 4.192712 0 0 0.659707 0 4.18388 0 0 0.229023 0.603547 0 4.197967 0
102
+ C C54 1 0.08742917 0.37154545 0.85365085 1 0 0.642617 0 3.911946 0 0 0.593346 0 4.209821 0 0 0.625565 0 4.201581 0 0 0.223159 0.5715 0 4.21482 0
103
+ C C55 1 0.91255352 0.62843897 0.14634660 1 0 0.642752 0 3.911725 0 0 0.593576 0 4.209402 0 0 0.6258 0 4.201151 0 0 0.223332 0.571731 0 4.214409 0
104
+ N N56 1 0.35417826 0.77934823 0.37413986 1 0 -0.387043 0 3.367165 0 0 -0.343788 0 3.623199 0 0 -0.351956 0 3.64143 0 0 -0.376188 -0.337598 0 3.610893 0
105
+ N N57 1 0.64580692 0.22064656 0.62586569 1 0 -0.38708 0 3.367551 0 0 -0.343909 0 3.623564 0 0 -0.352074 0 3.641791 0 0 -0.37627 -0.337728 0 3.611258 0
106
+ N N58 1 0.53869804 0.68807333 0.52959972 1 0 -0.24614 0 2.991885 0 0 -0.224001 0 3.261538 0 0 -0.230314 0 3.271546 0 0 -0.282507 -0.219705 0 3.255046 0
107
+ N N59 1 0.46128735 0.31190550 0.47040097 1 0 -0.246297 0 2.992032 0 0 -0.224145 0 3.261783 0 0 -0.230456 0 3.271796 0 0 -0.282675 -0.21985 0 3.255294 0
108
+ N N60 1 0.93435259 0.22540034 0.92744571 1 0 -0.371674 0 3.343112 0 0 -0.330599 0 3.602011 0 0 -0.339096 0 3.620854 0 0 -0.371934 -0.324204 0 3.58921 0
109
+ N N61 1 0.06565792 0.77458741 0.07255184 1 0 -0.371594 0 3.342898 0 0 -0.330556 0 3.601766 0 0 -0.339055 0 3.620606 0 0 -0.371905 -0.324161 0 3.588966 0
110
+ N N62 1 0.13537709 0.33379915 0.10785394 1 0 -0.239267 0 2.974554 0 0 -0.220277 0 3.243967 0 0 -0.225872 0 3.254573 0 0 -0.281736 -0.216654 0 3.237178 0
111
+ N N63 1 0.86464084 0.66616467 0.89213713 1 0 -0.239134 0 2.974563 0 0 -0.220132 0 3.243956 0 0 -0.22572 0 3.25457 0 0 -0.281595 -0.216509 0 3.237159 0
112
+ O O64 1 0.35453900 0.67531280 0.19941752 1 0 -0.718601 0 2.018889 0 0 -0.67594 0 2.277254 0 0 -0.701126 0 2.266269 0 0 -0.397261 -0.657912 0 2.284125 0
113
+ O O65 1 0.64546702 0.32470216 0.80058261 1 0 -0.718898 0 2.018717 0 0 -0.676172 0 2.277122 0 0 -0.70137 0 2.266153 0 0 -0.397351 -0.658137 0 2.283984 0
114
+ O O66 1 0.51176638 0.49819706 0.24287058 1 0 -0.646955 0 1.963728 0 0 -0.604016 0 2.197959 0 0 -0.626167 0 2.184704 0 0 -0.378166 -0.588594 0 2.206736 0
115
+ O O67 1 0.48825806 0.50182245 0.75713229 1 0 -0.647024 0 1.964145 0 0 -0.60405 0 2.198478 0 0 -0.626205 0 2.185216 0 0 -0.378225 -0.588628 0 2.207266 0
116
+ O O68 1 0.54110648 0.95703717 0.69207339 1 0 -0.74635 0 2.07289 0 0 -0.693874 0 2.337796 0 0 -0.721859 0 2.326525 0 0 -0.408597 -0.673269 0 2.344546 0
117
+ O O69 1 0.45891037 0.04294489 0.30792329 1 0 -0.746298 0 2.072676 0 0 -0.693863 0 2.337496 0 0 -0.721845 0 2.326233 0 0 -0.408441 -0.673246 0 2.344217 0
118
+ O O70 1 0.32247278 0.78847549 0.66467637 1 0 -0.715576 0 1.941648 0 0 -0.678905 0 2.186251 0 0 -0.701569 0 2.171743 0 0 -0.413166 -0.662523 0 2.195668 0
119
+ O O71 1 0.67750654 0.21151654 0.33530854 1 0 -0.715665 0 1.94186 0 0 -0.679045 0 2.186406 0 0 -0.701689 0 2.171899 0 0 -0.413308 -0.662667 0 2.195828 0
120
+ O O72 1 0.23461405 0.04184947 0.54028763 1 0 -0.650152 0 1.96796 0 0 -0.595875 0 2.191603 0 0 -0.62036 0 2.182266 0 0 -0.310193 -0.578943 0 2.197747 0
121
+ O O73 1 0.76539395 0.95816331 0.45971596 1 0 -0.650079 0 1.967742 0 0 -0.595831 0 2.191313 0 0 -0.620332 0 2.18202 0 0 -0.310153 -0.578899 0 2.197463 0
122
+ O O74 1 0.16468068 0.98456389 0.38023652 1 0 -0.746501 0 2.034717 0 0 -0.69789 0 2.29144 0 0 -0.720715 0 2.279029 0 0 -0.410404 -0.681763 0 2.299526 0
123
+ O O75 1 0.83531790 0.01545016 0.61977171 1 0 -0.746516 0 2.034628 0 0 -0.697928 0 2.291317 0 0 -0.720753 0 2.27891 0 0 -0.410417 -0.681801 0 2.299411 0
124
+ O O76 1 0.08160570 0.06178732 0.19734169 1 0 -0.751325 0 2.08605 0 0 -0.699464 0 2.352725 0 0 -0.727805 0 2.340935 0 0 -0.416049 -0.678599 0 2.359921 0
125
+ O O77 1 0.91839129 0.93821921 0.80263674 1 0 -0.751335 0 2.086616 0 0 -0.6994 0 2.353301 0 0 -0.727728 0 2.341483 0 0 -0.416003 -0.678541 0 2.360515 0
126
+ O O78 1 0.90111396 0.21497021 0.22091305 1 0 -0.736663 0 1.991345 0 0 -0.700682 0 2.242332 0 0 -0.723517 0 2.227443 0 0 -0.452735 -0.684191 0 2.252086 0
127
+ O O79 1 0.09888010 0.78503436 0.77907745 1 0 -0.736841 0 1.989949 0 0 -0.700853 0 2.241056 0 0 -0.723717 0 2.226167 0 0 -0.452823 -0.684347 0 2.250813 0
128
+ O O80 1 0.72245728 0.98690882 0.03154640 1 0 -0.64465 0 1.896402 0 0 -0.596075 0 2.113545 0 0 -0.619809 0 2.104266 0 0 -0.351497 -0.579556 0 2.119566 0
129
+ O O81 1 0.27755209 0.01307888 0.96844895 1 0 -0.644669 0 1.896122 0 0 -0.596148 0 2.113195 0 0 -0.619873 0 2.103883 0 0 -0.351569 -0.579627 0 2.119217 0
130
+ O O82 1 0.66512070 0.05284954 0.88841113 1 0 -0.764002 0 2.061112 0 0 -0.712136 0 2.313274 0 0 -0.736045 0 2.300323 0 0 -0.426645 -0.695076 0 2.321552 0
131
+ O O83 1 0.33489242 0.94714844 0.11158850 1 0 -0.763967 0 2.061094 0 0 -0.71217 0 2.313174 0 0 -0.736083 0 2.30022 0 0 -0.426632 -0.695113 0 2.321451 0
132
+ O O84 1 0.99233087 0.29051201 0.77358677 1 0 -0.779132 0 2.047422 0 0 -0.712945 0 2.287108 0 0 -0.740313 0 2.276216 0 0 -0.382945 -0.693352 0 2.293959 0
133
+ O O85 1 0.00764283 0.70948497 0.22641446 1 0 -0.779247 0 2.047213 0 0 -0.713111 0 2.286853 0 0 -0.740477 0 2.275955 0 0 -0.382983 -0.69352 0 2.293707 0
134
+ O O86 1 0.19343832 0.47593498 0.86094615 1 0 -0.589079 0 1.928456 0 0 -0.55348 0 2.151516 0 0 -0.573605 0 2.142078 0 0 -0.353773 -0.539651 0 2.157852 0
135
+ O O87 1 0.80653378 0.52405852 0.13905181 1 0 -0.589084 0 1.928498 0 0 -0.553545 0 2.151501 0 0 -0.573657 0 2.142063 0 0 -0.353892 -0.539716 0 2.157843 0
136
+ O O88 1 0.51571610 0.24895415 0.10415575 1 0 -0.897345 0 1.781066 0 0 -0.861176 0 1.937358 0 0 -0.87521 0 1.904704 0 0 -0.671668 -0.851091 0 1.960493 0
137
+ O O89 1 0.48428067 0.75103831 0.89584809 1 0 -0.897461 0 1.780923 0 0 -0.861259 0 1.937178 0 0 -0.875308 0 1.904517 0 0 -0.671639 -0.851195 0 1.960284 0
138
+ O O90 1 0.76599049 0.88817055 0.26883260 1 0 -0.893592 0 1.75726 0 0 -0.853277 0 1.912546 0 0 -0.867869 0 1.882145 0 0 -0.673354 -0.842911 0 1.933853 0
139
+ O O91 1 0.23399549 0.11182071 0.73116737 1 0 -0.893782 0 1.757109 0 0 -0.8535 0 1.912439 0 0 -0.868077 0 1.881999 0 0 -0.673428 -0.843136 0 1.933747 0
140
+ O O92 1 0.08383717 0.29589521 0.48750076 1 0 -0.895399 0 1.752762 0 0 -0.849873 0 1.906728 0 0 -0.866909 0 1.873953 0 0 -0.675172 -0.837624 0 1.929742 0
141
+ O O93 1 0.91619986 0.70413792 0.51250477 1 0 -0.895444 0 1.75278 0 0 -0.849942 0 1.906727 0 0 -0.866972 0 1.873947 0 0 -0.675215 -0.837692 0 1.929745 0
142
+ O O94 1 0.98541108 0.53879686 0.36157052 1 0 -0.848661 0 1.798387 0 0 -0.794938 0 1.959374 0 0 -0.812408 0 1.928515 0 0 -0.595531 -0.782648 0 1.980693 0
143
+ O O95 1 0.01460784 0.46119994 0.63842792 1 0 -0.848741 0 1.798377 0 0 -0.795002 0 1.959342 0 0 -0.812477 0 1.928473 0 0 -0.595557 -0.782703 0 1.980705 0
qmof_database/relaxed_structures/qmof-46137d9.cif ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu2H10C14N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.10436813
5
+ _cell_length_b 15.50877463
6
+ _cell_length_c 17.55109075
7
+ _cell_angle_alpha 110.57249869
8
+ _cell_angle_beta 100.08614769
9
+ _cell_angle_gamma 90.37386174
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu2H10C14N4O7
12
+ _chemical_formula_sum 'Cu8 H40 C56 N16 O28'
13
+ _cell_volume 1777.61371077
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 0.00696553 0.41305752 0.51159843 1 1.135994 -0.047887 0.803628 0.96676 -0.073826 2.423042 -0.048
35
+ Cu Cu1 1 0.82229944 0.40852915 0.32741875 1 1.174809 0.177968 0.800079 0.980382 0.246599 2.364175 0.176
36
+ Cu Cu2 1 0.48734825 0.08609251 0.48899994 1 1.150642 0.144686 0.806309 0.977623 0.200313 2.417735 0.142
37
+ Cu Cu3 1 0.50763983 0.09207774 0.67380098 1 1.159698 0.335609 0.786056 0.957964 0.46381 2.332167 0.333
38
+ Cu Cu4 1 0.99297805 0.58692739 0.48841896 1 1.135551 0.048563 0.803556 0.966823 0.068379 2.42254 0.048
39
+ Cu Cu5 1 0.17764752 0.59143377 0.67257653 1 1.174844 -0.17966 0.79995 0.980093 -0.270951 2.36402 -0.178
40
+ Cu Cu6 1 0.51280613 0.91393115 0.51099761 1 1.150832 0.145045 0.806244 0.977481 0.200798 2.417548 0.143
41
+ Cu Cu7 1 0.49245897 0.90794596 0.32619586 1 1.159842 0.335629 0.786014 0.957702 0.463816 2.331424 0.333
42
+ H H8 1 0.28465095 0.48298183 0.80761746 1 0.208463 -0.0003 0.167388 0.150898 -0.000147 0.940145 0.0
43
+ H H9 1 0.02996851 0.25072749 0.59911238 1 0.321758 -0.000478 0.156183 0.155594 -0.000231 1.007906 0.0
44
+ H H10 1 0.08638317 0.23996467 0.73707397 1 0.479601 -5e-06 0.307757 0.288055 1e-05 0.973375 0.0
45
+ H H11 1 0.31832325 0.26789630 0.76668342 1 0.457122 -6e-05 0.301488 0.282601 -4.3e-05 0.984004 0.0
46
+ H H12 1 0.91847325 0.11310040 0.44534118 1 0.113962 -3.5e-05 0.107522 0.119942 -4.9e-05 1.006813 0.0
47
+ H H13 1 0.96636269 0.15396284 0.21790642 1 0.082999 5.9e-05 0.107732 0.121415 3.9e-05 0.992049 0.0
48
+ H H14 1 0.02137648 0.98611007 0.15345740 1 0.100051 -2e-06 0.105793 0.109993 -1e-06 0.98235 0.0
49
+ H H15 1 0.33158965 0.31808114 0.13658485 1 0.097732 0.000187 0.102843 0.108596 0.000185 1.032877 0.0
50
+ H H16 1 0.03309285 0.88606306 0.23675374 1 0.126341 -2e-05 0.104106 0.107668 -1.3e-05 1.0473 0.0
51
+ H H17 1 0.47888699 0.01867198 0.19210422 1 0.207391 0.000555 0.167125 0.150025 0.000233 0.940162 0.0
52
+ H H18 1 0.41974989 0.24981028 0.40295806 1 0.286321 0.000716 0.155958 0.155094 0.000452 1.004771 0.001
53
+ H H19 1 0.34542796 0.26106820 0.26559828 1 0.476134 5e-06 0.30672 0.28663 2.7e-05 0.976468 0.0
54
+ H H20 1 0.54904784 0.23479514 0.23372110 1 0.463478 4.8e-05 0.300957 0.281843 4.3e-05 0.987006 0.0
55
+ H H21 1 0.48837079 0.38877488 0.55485378 1 0.119169 8.4e-05 0.107175 0.120847 5.5e-05 1.007417 0.0
56
+ H H22 1 0.74316826 0.34407509 0.77929341 1 0.10155 6.4e-05 0.108264 0.122843 4.3e-05 0.990853 0.0
57
+ H H23 1 0.86524561 0.51111795 0.84393414 1 0.094666 7.9e-05 0.106412 0.111752 4.1e-05 0.981578 0.0
58
+ H H24 1 0.19979667 0.18476171 0.87159964 1 0.104967 0.000327 0.103438 0.110295 0.000312 1.02627 0.0
59
+ H H25 1 0.80504985 0.61254098 0.76200823 1 0.092798 2.2e-05 0.104153 0.106189 1.7e-05 1.045175 0.0
60
+ H H26 1 0.71544594 0.51699200 0.19238228 1 0.208773 0.000294 0.167349 0.150981 0.00013 0.940163 0.0
61
+ H H27 1 0.97004765 0.74924280 0.40090586 1 0.321684 0.000332 0.156159 0.155464 0.000269 1.008139 0.0
62
+ H H28 1 0.91361051 0.76006668 0.26302064 1 0.458674 -5.3e-05 0.307772 0.288052 -1.1e-05 0.973072 0.0
63
+ H H29 1 0.68171472 0.73207326 0.23333923 1 0.456669 -1.5e-05 0.301457 0.282473 -6e-06 0.984085 0.0
64
+ H H30 1 0.08159465 0.88688137 0.55470934 1 0.114449 -8.3e-05 0.107633 0.120213 -4.9e-05 1.00653 0.0
65
+ H H31 1 0.03353274 0.84598605 0.78211760 1 0.082956 -5.5e-05 0.107787 0.121477 -4.6e-05 0.992348 0.0
66
+ H H32 1 0.97870506 0.01385989 0.84659763 1 0.101366 -0.0 0.105814 0.110129 -6e-06 0.982085 0.0
67
+ H H33 1 0.66828060 0.68193405 0.86337523 1 0.099911 -0.000195 0.102709 0.108584 -0.000202 1.032678 0.0
68
+ H H34 1 0.96713984 0.11392509 0.76334898 1 0.1256 -1.9e-05 0.104057 0.107654 -1.3e-05 1.047347 0.0
69
+ H H35 1 0.52122487 0.98135316 0.80788564 1 0.207352 0.000555 0.167136 0.14996 0.000233 0.940316 0.0
70
+ H H36 1 0.58021368 0.75017408 0.59703860 1 0.286055 0.000783 0.15591 0.154983 0.000382 1.005139 0.001
71
+ H H37 1 0.65430808 0.73888075 0.73434796 1 0.476121 3.7e-05 0.306681 0.286629 1.7e-05 0.976655 0.0
72
+ H H38 1 0.45082508 0.76529432 0.76630503 1 0.462622 7.3e-05 0.30119 0.282022 4.3e-05 0.986568 0.0
73
+ H H39 1 0.51165886 0.61122373 0.44508369 1 0.118709 8.9e-05 0.107054 0.120583 5e-05 1.007668 0.0
74
+ H H40 1 0.25680707 0.65602277 0.22071066 1 0.10035 6.8e-05 0.108322 0.122861 4.3e-05 0.990901 0.0
75
+ H H41 1 0.13474515 0.48899469 0.15603695 1 0.093373 6.8e-05 0.106459 0.11207 3e-05 0.981574 0.0
76
+ H H42 1 0.80010584 0.81527902 0.12836664 1 0.106392 0.000334 0.103523 0.110358 0.000314 1.026139 0.0
77
+ H H43 1 0.19483046 0.38751195 0.23790560 1 0.092606 -3.1e-05 0.104462 0.106438 -2.4e-05 1.045379 0.0
78
+ H H44 1 0.78762395 0.25134577 0.99807894 1 0.112716 1e-05 0.103682 0.108044 -4e-06 1.036729 0.0
79
+ H H45 1 0.09140247 0.25193645 0.00652996 1 0.091364 2.1e-05 0.102546 0.106655 8e-06 1.019773 0.0
80
+ H H46 1 0.21230025 0.74861909 0.00193597 1 0.112028 -3e-06 0.103597 0.107847 -2e-06 1.036806 0.0
81
+ H H47 1 0.90848400 0.74813210 0.99342329 1 0.092822 -2e-06 0.102617 0.106794 -3e-06 1.019788 0.0
82
+ C C48 1 0.21697437 0.44115480 0.74499421 1 1.030984 0.001519 0.191606 0.091178 0.000959 3.830089 0.001
83
+ C C49 1 0.08616256 0.32185659 0.63604336 1 0.92427 0.001311 0.183675 0.086325 0.000901 3.784805 0.001
84
+ C C50 1 0.94430322 0.92355107 0.38681621 1 1.593706 -0.003181 0.196534 0.584215 -0.002057 4.223807 -0.003
85
+ C C51 1 0.94022284 0.08583175 0.38141023 1 -0.057348 0.000766 -0.081157 -0.113045 0.000568 3.917917 0.001
86
+ C C52 1 0.94345016 0.14379421 0.33561069 1 -0.018004 0.002196 -0.03091 -0.063164 0.001601 3.999688 0.002
87
+ C C53 1 0.96582139 0.99177733 0.34449793 1 -0.017532 0.002311 -0.016231 -0.023631 0.00162 3.946384 0.001
88
+ C C54 1 0.92433183 0.24495234 0.37236414 1 1.529744 0.000468 0.230358 0.610152 0.000641 4.114846 0.0
89
+ C C55 1 0.96702805 0.10768819 0.25248902 1 -0.079149 0.000331 -0.091709 -0.107146 0.000205 3.975043 0.0
90
+ C C56 1 0.99775045 0.01470804 0.21705259 1 -0.074342 -0.000199 -0.09604 -0.089431 -0.000164 4.026898 0.0
91
+ C C57 1 0.72284623 0.32778198 0.15442060 1 1.502101 -0.000251 0.197677 0.54597 0.000105 4.22366 -0.001
92
+ C C58 1 0.57514815 0.28855273 0.07604152 1 -0.031364 0.00403 -0.027589 -0.04981 0.003021 3.990287 0.003
93
+ C C59 1 0.37834644 0.28862044 0.07766257 1 -0.059882 -0.000286 -0.081508 -0.077045 -0.000182 3.950948 0.0
94
+ C C60 1 0.00060253 0.95770094 0.26346889 1 -0.002907 -0.000216 -0.08054 -0.090914 -0.000148 3.968359 0.0
95
+ C C61 1 0.46865915 0.06011403 0.25507685 1 1.00974 -0.002357 0.190294 0.090789 -0.001459 3.833454 -0.002
96
+ C C62 1 0.44015449 0.17881548 0.36529187 1 0.965927 -0.000328 0.185574 0.091025 -0.000182 3.780556 -0.001
97
+ C C63 1 0.57369405 0.57823087 0.61509834 1 1.600703 0.002071 0.19539 0.582402 0.001204 4.22887 0.002
98
+ C C64 1 0.57044949 0.41484079 0.61808176 1 -0.086273 0.000272 -0.082296 -0.116579 0.000165 3.920741 0.0
99
+ C C65 1 0.61365868 0.35601151 0.66288762 1 -0.011618 0.006015 -0.030286 -0.062302 0.004503 3.999875 0.005
100
+ C C66 1 0.63363939 0.50858351 0.65534964 1 0.028524 -0.000654 -0.015532 -0.02378 -0.000538 3.947429 0.0
101
+ C C67 1 0.55554431 0.25520499 0.62660616 1 1.531068 0.000132 0.228368 0.606016 0.000991 4.125068 -0.001
102
+ C C68 1 0.71499897 0.39093564 0.74531603 1 -0.075615 -0.00027 -0.092575 -0.107913 -0.00023 3.968904 0.0
103
+ C C69 1 0.78241956 0.48345456 0.78088589 1 -0.085555 0.000538 -0.09481 -0.087831 0.000369 4.022548 0.0
104
+ C C70 1 0.57014913 0.17482964 0.84578853 1 1.529112 -0.000651 0.195003 0.547009 -5e-06 4.23278 -0.002
105
+ C C71 1 0.50062803 0.21402522 0.92635379 1 -0.003285 0.005758 -0.027406 -0.049227 0.004336 3.990486 0.005
106
+ C C72 1 0.30423070 0.21400636 0.92891505 1 -0.062766 -4.7e-05 -0.080663 -0.077169 2.5e-05 3.948156 0.0
107
+ C C73 1 0.74502491 0.54125019 0.73531093 1 -0.038278 -0.000209 -0.081384 -0.092341 -0.000196 3.968105 0.0
108
+ C C74 1 0.78308887 0.55881903 0.25500947 1 1.030262 -0.001497 0.191762 0.091047 -0.001084 3.830515 -0.001
109
+ C C75 1 0.91384331 0.67811301 0.36397751 1 0.924344 -0.000722 0.183651 0.086302 -0.000635 3.785137 -0.001
110
+ C C76 1 0.05591708 0.07645381 0.61327242 1 1.595131 -0.003281 0.196842 0.584943 -0.002152 4.223479 -0.003
111
+ C C77 1 0.05985464 0.91415001 0.61864119 1 0.001101 0.001107 -0.081201 -0.11325 0.000824 3.918067 0.001
112
+ C C78 1 0.05656196 0.85618489 0.66443264 1 -0.018305 -0.00263 -0.030863 -0.062795 -0.002155 3.999774 -0.002
113
+ C C79 1 0.03435942 0.00821114 0.65556854 1 -0.075864 0.001434 -0.016205 -0.023634 0.000971 3.945642 0.001
114
+ C C80 1 0.07566178 0.75502761 0.62766211 1 1.529112 -0.000529 0.230207 0.609623 -0.000853 4.115319 -0.001
115
+ C C81 1 0.03292804 0.89227163 0.74754702 1 -0.079979 0.00204 -0.091711 -0.107414 0.001422 3.975341 0.001
116
+ C C82 1 0.00230426 0.98526196 0.78300014 1 -0.076811 -0.000296 -0.096214 -0.089312 -0.000238 4.027275 0.0
117
+ C C83 1 0.27703491 0.67218862 0.84557512 1 1.502313 0.000484 0.19803 0.546504 -0.000136 4.222692 0.001
118
+ C C84 1 0.42474603 0.71142966 0.92394892 1 -0.030731 -0.002862 -0.027763 -0.050061 -0.002398 3.990398 -0.002
119
+ C C85 1 0.62154219 0.71138914 0.92230492 1 -0.060887 -0.000424 -0.081341 -0.077095 -0.000386 3.950417 0.0
120
+ C C86 1 0.99958311 0.04228402 0.73660332 1 -0.000133 0.002111 -0.080227 -0.090989 0.00151 3.968596 0.001
121
+ C C87 1 0.53142253 0.93990214 0.74491166 1 1.008964 -0.002362 0.190419 0.090996 -0.001464 3.833665 -0.002
122
+ C C88 1 0.55984903 0.82118416 0.63469372 1 0.967698 -0.000615 0.185441 0.090817 -0.000376 3.780743 -0.001
123
+ C C89 1 0.42606666 0.42171360 0.38479628 1 1.600587 -0.002092 0.195856 0.58309 -0.001401 4.227638 -0.002
124
+ C C90 1 0.42956455 0.58515433 0.38185977 1 -0.076224 0.001922 -0.082042 -0.115875 0.001406 3.920472 0.001
125
+ C C91 1 0.38641233 0.64402142 0.33708417 1 -0.013186 0.005696 -0.030139 -0.062871 0.004258 4.000437 0.004
126
+ C C92 1 0.36628695 0.49141592 0.34458281 1 0.023678 0.001361 -0.015822 -0.024348 0.000938 3.946955 0.001
127
+ C C93 1 0.44461709 0.74482218 0.37338448 1 1.532298 9.1e-05 0.228706 0.606766 0.000955 4.124421 -0.001
128
+ C C94 1 0.28504239 0.60913951 0.25466200 1 -0.077033 0.001577 -0.092508 -0.10739 0.001086 3.969196 0.001
129
+ C C95 1 0.21758246 0.51662764 0.21907985 1 -0.081726 0.000174 -0.095052 -0.088699 0.0001 4.023056 0.0
130
+ C C96 1 0.42981213 0.82516025 0.15420964 1 1.531232 -0.000804 0.19542 0.547342 -0.000122 4.23198 -0.002
131
+ C C97 1 0.49929627 0.78597934 0.07363138 1 -0.004262 0.00504 -0.02738 -0.049153 0.003826 3.990534 0.004
132
+ C C98 1 0.69568079 0.78602259 0.07105249 1 -0.08622 0.000388 -0.080772 -0.077449 0.000359 3.948125 0.0
133
+ C C99 1 0.25491492 0.45879424 0.26462076 1 -0.040537 0.001255 -0.081618 -0.092284 0.000872 3.968078 0.001
134
+ C C100 1 0.63534626 0.25132267 0.00006213 1 -0.041753 0.001018 -0.07794 -0.101678 0.000698 3.935326 0.001
135
+ C C101 1 0.24373015 0.25147180 0.00443756 1 -0.030694 0.000133 -0.090702 -0.084628 1.4e-05 3.998511 0.0
136
+ C C102 1 0.36456339 0.74865690 0.99993325 1 -0.041762 0.000195 -0.077835 -0.101331 0.000103 3.934981 0.0
137
+ C C103 1 0.75616410 0.74856066 0.99552484 1 -0.009781 4e-05 -0.090629 -0.084447 8e-06 3.998204 0.0
138
+ N N104 1 0.08361154 0.39584703 0.61519843 1 -0.723962 -0.001705 -0.267914 -0.183579 -0.001481 3.663878 -0.001
139
+ N N105 1 0.16611161 0.46963966 0.68218777 1 -0.721874 -0.017762 -0.251969 -0.180381 -0.014296 3.644793 -0.016
140
+ N N106 1 0.16896907 0.34890002 0.71773415 1 -0.930249 -0.000793 -0.131623 0.208781 -0.000729 3.778502 -0.001
141
+ N N107 1 0.18679235 0.29525384 0.76771542 1 -0.698892 -0.000263 -0.492268 -0.518089 -0.000199 3.053013 0.0
142
+ N N108 1 0.45497027 0.10430049 0.38533038 1 -0.724394 0.008193 -0.268561 -0.1829 0.005721 3.658937 0.006
143
+ N N109 1 0.47468737 0.03085498 0.31752612 1 -0.721292 0.042624 -0.252657 -0.183618 0.031285 3.639009 0.038
144
+ N N110 1 0.44711912 0.15238895 0.28325072 1 -0.908336 0.002694 -0.131665 0.209022 0.001991 3.782527 0.002
145
+ N N111 1 0.41775642 0.20642284 0.23378242 1 -0.711551 0.000494 -0.493653 -0.519496 0.00031 3.063533 0.001
146
+ N N112 1 0.91639021 0.60411505 0.38480974 1 -0.723477 0.001826 -0.268096 -0.183792 0.00133 3.664691 0.002
147
+ N N113 1 0.83393349 0.53032521 0.31781215 1 -0.722475 0.017777 -0.251961 -0.180268 0.013086 3.645558 0.016
148
+ N N114 1 0.83107517 0.65107786 0.28228455 1 -0.930872 0.000779 -0.13184 0.208792 0.000626 3.778448 0.001
149
+ N N115 1 0.81327893 0.70474946 0.23232605 1 -0.676688 0.000601 -0.492219 -0.51798 0.000423 3.05207 0.001
150
+ N N116 1 0.54512520 0.89570459 0.61465855 1 -0.725379 0.008205 -0.268535 -0.182684 0.005734 3.658808 0.006
151
+ N N117 1 0.52545477 0.96915766 0.68246453 1 -0.720314 0.042525 -0.252853 -0.18414 0.031219 3.639035 0.038
152
+ N N118 1 0.55287612 0.84762108 0.71673553 1 -0.909672 0.002703 -0.1318 0.209149 0.002009 3.782783 0.002
153
+ N N119 1 0.58216190 0.79358176 0.76619964 1 -0.710176 0.00031 -0.493624 -0.519573 0.00015 3.063606 0.0
154
+ O O120 1 0.84909157 0.28261545 0.32144275 1 -1.098712 0.021063 -0.302893 -0.524338 0.014645 2.424436 0.019
155
+ O O121 1 0.98402701 0.28424063 0.45042825 1 -1.11184 -0.012276 -0.311853 -0.520686 -0.00936 2.380315 -0.011
156
+ O O122 1 0.05000522 0.85592086 0.37298432 1 -1.165623 0.051904 -0.322225 -0.550169 0.034726 2.133062 0.044
157
+ O O123 1 0.81164101 0.93458848 0.42881005 1 -1.15138 0.053365 -0.333652 -0.619343 0.035406 2.208264 0.046
158
+ O O124 1 0.98260706 0.46108897 0.42844349 1 -0.772584 0.067761 -0.508183 -0.71975 0.04698 2.298681 0.058
159
+ O O125 1 0.64869978 0.35927000 0.22210584 1 -1.082248 0.054037 -0.329464 -0.56012 0.036574 2.36149 0.048
160
+ O O126 1 0.89721585 0.33028205 0.15361597 1 -1.158395 0.001398 -0.31364 -0.529939 0.000745 2.134014 0.001
161
+ O O127 1 0.52963636 0.21783132 0.67846167 1 -1.101827 0.036593 -0.305457 -0.529402 0.025426 2.449147 0.033
162
+ O O128 1 0.53641978 0.21555253 0.54804333 1 -1.083471 0.028147 -0.307633 -0.516593 0.019169 2.370748 0.025
163
+ O O129 1 0.69450982 0.64430644 0.62609904 1 -1.171813 -0.031223 -0.327571 -0.566292 -0.022668 2.158118 -0.027
164
+ O O130 1 0.40033394 0.56966157 0.57777169 1 -1.161111 -0.033934 -0.336964 -0.612066 -0.024549 2.214333 -0.029
165
+ O O131 1 0.57531126 0.03910969 0.57099385 1 -0.771999 0.188242 -0.500815 -0.71117 0.129675 2.242798 0.163
166
+ O O132 1 0.43157701 0.14061213 0.78043070 1 -1.096082 0.088055 -0.332242 -0.561756 0.059897 2.35786 0.078
167
+ O O133 1 0.74378870 0.17494277 0.84311592 1 -1.162208 0.002014 -0.316166 -0.533668 0.001033 2.13557 0.002
168
+ O O134 1 0.15093522 0.71735554 0.67857469 1 -1.099124 -0.021377 -0.30291 -0.52429 -0.016206 2.424364 -0.02
169
+ O O135 1 0.01593981 0.71575385 0.54960252 1 -1.111542 0.012256 -0.311743 -0.520475 0.008557 2.38049 0.011
170
+ O O136 1 0.95007326 0.14402842 0.62705834 1 -1.164528 0.051817 -0.321978 -0.549903 0.034663 2.132958 0.044
171
+ O O137 1 0.18873584 0.06554436 0.57136894 1 -1.152618 0.053624 -0.333616 -0.619551 0.035589 2.208866 0.046
172
+ O O138 1 0.01717785 0.53888224 0.57157181 1 -0.772333 -0.067772 -0.50785 -0.719397 -0.051713 2.2977 -0.058
173
+ O O139 1 0.35122683 0.64071984 0.77790253 1 -1.08191 -0.053948 -0.329579 -0.560153 -0.039747 2.361188 -0.048
174
+ O O140 1 0.10266247 0.66967062 0.84636955 1 -1.159419 -0.001073 -0.313782 -0.530219 -0.000643 2.133783 -0.001
175
+ O O141 1 0.47066148 0.78219837 0.32154612 1 -1.102621 0.036558 -0.305864 -0.530027 0.0254 2.449721 0.033
176
+ O O142 1 0.46368851 0.78447126 0.45194270 1 -1.083147 0.028176 -0.307525 -0.516471 0.01919 2.370231 0.025
177
+ O O143 1 0.30517351 0.35565965 0.37378522 1 -1.171179 0.034911 -0.327303 -0.566112 0.023308 2.157427 0.03
178
+ O O144 1 0.59942018 0.43019720 0.42210349 1 -1.161829 0.0353 -0.337058 -0.612147 0.023419 2.214098 0.03
179
+ O O145 1 0.42480051 0.96092501 0.42901354 1 -0.772983 0.187788 -0.501021 -0.711412 0.129371 2.242911 0.163
180
+ O O146 1 0.56842444 0.85940425 0.21954101 1 -1.096816 0.087991 -0.332319 -0.561682 0.059859 2.357142 0.078
181
+ O O147 1 0.25618358 0.82500744 0.15690718 1 -1.163154 0.001968 -0.316442 -0.533972 0.001008 2.135326 0.002
qmof_database/relaxed_structures/qmof-497c336.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH13C9SIN
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.67176755
5
+ _cell_length_b 9.90367081
6
+ _cell_length_c 17.06449543
7
+ _cell_angle_alpha 89.99943757
8
+ _cell_angle_beta 90.00011151
9
+ _cell_angle_gamma 116.12078352
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH13C9SIN
12
+ _chemical_formula_sum 'Cu4 H52 C36 S4 I4 N4'
13
+ _cell_volume 1467.60086555
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.40959593 0.52600098 0.89607912 1 0 0.212398 0 2.300158 0 0 0.141606 0 2.771941 0 0 0.144674 0 2.726408 0 0 0.294441 0.142858 0 2.799835 0
49
+ Cu Cu1 1 0.59040402 0.47399897 0.39607748 1 0 0.212414 0 2.300141 0 0 0.141607 0 2.771924 0 0 0.144672 0 2.7264 0 0 0.294446 0.142856 0 2.799826 0
50
+ Cu Cu2 1 0.54585806 0.42717133 0.79797637 1 0 0.212457 0 2.306536 0 0 0.143995 0 2.773742 0 0 0.146345 0 2.729182 0 0 0.297112 0.145821 0 2.800772 0
51
+ Cu Cu3 1 0.45413678 0.57283175 0.29797753 1 0 0.212455 0 2.306472 0 0 0.144006 0 2.773683 0 0 0.146333 0 2.729178 0 0 0.297089 0.145835 0 2.800706 0
52
+ H H4 1 0.37764918 0.97393788 0.91266078 1 0 0.113605 0 0.975348 0 0 0.13522 0 1.036084 0 0 0.136757 0 1.036976 0 0 0.079991 0.134031 0 1.035545 0
53
+ H H5 1 0.62235583 0.02606390 0.41266468 1 0 0.113581 0 0.975335 0 0 0.135214 0 1.036041 0 0 0.136747 0 1.036937 0 0 0.079964 0.134022 0 1.035499 0
54
+ H H6 1 0.45980006 0.84349272 0.91224338 1 0 0.102499 0 0.99387 0 0 0.117596 0 1.066271 0 0 0.120053 0 1.065271 0 0 0.073056 0.115722 0 1.067061 0
55
+ H H7 1 0.54020284 0.15650458 0.41224644 1 0 0.102538 0 0.993904 0 0 0.1176 0 1.06633 0 0 0.120059 0 1.06533 0 0 0.07306 0.115727 0 1.067119 0
56
+ H H8 1 0.34827546 0.85299465 0.99363392 1 0 0.09793 0 0.944591 0 0 0.119802 0 1.002532 0 0 0.120668 0 1.00304 0 0 0.081174 0.11924 0 1.002129 0
57
+ H H9 1 0.65172289 0.14699893 0.49363774 1 0 0.097902 0 0.944596 0 0 0.119777 0 1.002535 0 0 0.120646 0 1.003042 0 0 0.081151 0.119211 0 1.002136 0
58
+ H H10 1 0.08766048 0.87836126 0.89726753 1 0 0.118128 0 0.947614 0 0 0.140872 0 1.004116 0 0 0.142928 0 1.003808 0 0 0.083919 0.139312 0 1.004406 0
59
+ H H11 1 0.91234464 0.12164308 0.39727531 1 0 0.118138 0 0.947608 0 0 0.140884 0 1.004102 0 0 0.142938 0 1.003798 0 0 0.083938 0.139322 0 1.004393 0
60
+ H H12 1 0.05667149 0.75908573 0.97891399 1 0 0.093287 0 0.963994 0 0 0.114595 0 1.024915 0 0 0.11556 0 1.025251 0 0 0.07934 0.113944 0 1.024658 0
61
+ H H13 1 0.94332803 0.24091264 0.47892345 1 0 0.093172 0 0.964059 0 0 0.11454 0 1.024924 0 0 0.115506 0 1.025263 0 0 0.079325 0.113887 0 1.02467 0
62
+ H H14 1 0.96618912 0.68246694 0.88760056 1 0 0.100807 0 0.989255 0 0 0.114365 0 1.064932 0 0 0.115195 0 1.066755 0 0 0.075169 0.11369 0 1.063731 0
63
+ H H15 1 0.03381503 0.31753762 0.38760975 1 0 0.10083 0 0.989319 0 0 0.114376 0 1.065005 0 0 0.115204 0 1.06683 0 0 0.075173 0.113702 0 1.063805 0
64
+ H H16 1 0.24310545 0.86599866 0.78053464 1 0 0.11839 0 0.933342 0 0 0.142488 0 0.984886 0 0 0.144201 0 0.98483 0 0 0.092786 0.141203 0 0.985006 0
65
+ H H17 1 0.75690634 0.13400321 0.28054393 1 0 0.118453 0 0.933419 0 0 0.1425 0 0.985012 0 0 0.144213 0 0.984958 0 0 0.092746 0.141209 0 0.985136 0
66
+ H H18 1 0.12355296 0.66909107 0.77251205 1 0 0.094775 0 0.966047 0 0 0.111657 0 1.034083 0 0 0.112749 0 1.034396 0 0 0.078577 0.110907 0 1.033831 0
67
+ H H19 1 0.87645837 0.33091210 0.27251741 1 0 0.094811 0 0.96612 0 0 0.111694 0 1.034129 0 0 0.112786 0 1.034445 0 0 0.078584 0.110947 0 1.033876 0
68
+ H H20 1 0.32808177 0.73825801 0.78012309 1 0 0.104318 0 0.976349 0 0 0.120698 0 1.044084 0 0 0.1226 0 1.043874 0 0 0.078167 0.119224 0 1.044342 0
69
+ H H21 1 0.67192688 0.26173939 0.28012627 1 0 0.104265 0 0.976387 0 0 0.120704 0 1.044047 0 0 0.122595 0 1.043849 0 0 0.078159 0.11923 0 1.044303 0
70
+ H H22 1 0.14996138 0.63012477 0.03821974 1 0 0.101257 0 0.959665 0 0 0.118482 0 1.021351 0 0 0.119878 0 1.021307 0 0 0.106389 0.117391 0 1.021502 0
71
+ H H23 1 0.85003143 0.36986511 0.53822101 1 0 0.101188 0 0.959683 0 0 0.118389 0 1.021392 0 0 0.119782 0 1.021354 0 0 0.106364 0.1173 0 1.021543 0
72
+ H H24 1 0.09046859 0.43487517 0.03346771 1 0 0.111301 0 0.911577 0 0 0.133382 0 0.960405 0 0 0.134944 0 0.959903 0 0 0.110914 0.132066 0 0.961015 0
73
+ H H25 1 0.90953352 0.56511913 0.53347026 1 0 0.111273 0 0.911471 0 0 0.133318 0 0.960353 0 0 0.134884 0 0.959844 0 0 0.110882 0.132005 0 0.960965 0
74
+ H H26 1 0.66134562 0.50558132 0.94784352 1 0 0.09282 0 1.003914 0 0 0.091525 0 1.089808 0 0 0.098394 0 1.082089 0 0 0.085751 0.086215 0 1.095735 0
75
+ H H27 1 0.33865807 0.49441299 0.44783972 1 0 0.09283 0 1.00392 0 0 0.09156 0 1.08981 0 0 0.098432 0 1.082089 0 0 0.085771 0.086249 0 1.095738 0
76
+ H H28 1 0.87841476 0.48931037 0.01786834 1 0 0.085733 0 0.97131 0 0 0.095064 0 1.036413 0 0 0.097683 0 1.035357 0 0 0.098572 0.093071 0 1.037402 0
77
+ H H29 1 0.12158293 0.51069002 0.51785921 1 0 0.085829 0 0.971136 0 0 0.095007 0 1.036406 0 0 0.097625 0 1.035352 0 0 0.098571 0.093017 0 1.037389 0
78
+ H H30 1 0.90530101 0.52748655 0.16352858 1 0 0.082825 0 0.973297 0 0 0.092991 0 1.037335 0 0 0.095417 0 1.036538 0 0 0.097532 0.091125 0 1.03819 0
79
+ H H31 1 0.09469138 0.47251460 0.66352256 1 0 0.082826 0 0.973069 0 0 0.093025 0 1.037115 0 0 0.095453 0 1.036315 0 0 0.097537 0.091152 0 1.037977 0
80
+ H H32 1 0.71243112 0.57763575 0.23838082 1 0 0.097599 0 0.996053 0 0 0.098459 0 1.077963 0 0 0.104902 0 1.070763 0 0 0.088143 0.09342 0 1.083495 0
81
+ H H33 1 0.28756290 0.42236165 0.73837530 1 0 0.097605 0 0.996073 0 0 0.098458 0 1.078009 0 0 0.104871 0 1.070848 0 0 0.088143 0.093432 0 1.083517 0
82
+ H H34 1 0.10646790 0.45983022 0.17542027 1 0 0.108212 0 0.919325 0 0 0.129224 0 0.971419 0 0 0.130823 0 0.970676 0 0 0.108782 0.127942 0 0.972087 0
83
+ H H35 1 0.89352912 0.54017628 0.67542413 1 0 0.108213 0 0.919393 0 0 0.129189 0 0.971516 0 0 0.13075 0 0.97082 0 0 0.1088 0.127908 0 0.972184 0
84
+ H H36 1 0.17123167 0.65494756 0.16384367 1 0 0.100256 0 0.960811 0 0 0.118529 0 1.021808 0 0 0.120035 0 1.021295 0 0 0.10662 0.117371 0 1.022239 0
85
+ H H37 1 0.82877514 0.34506006 0.66384623 1 0 0.100179 0 0.960817 0 0 0.118398 0 1.021886 0 0 0.119908 0 1.02136 0 0 0.10657 0.117242 0 1.022317 0
86
+ H H38 1 0.29493732 0.92201158 0.41171083 1 0 0.118807 0 0.937063 0 0 0.142892 0 0.98904 0 0 0.144585 0 0.989017 0 0 0.092537 0.141637 0 0.989113 0
87
+ H H39 1 0.70505786 0.07798249 0.91171303 1 0 0.118798 0 0.937128 0 0 0.142915 0 0.989073 0 0 0.144608 0 0.989047 0 0 0.09255 0.14164 0 0.989168 0
88
+ H H40 1 0.37901318 0.79371139 0.41433775 1 0 0.104385 0 0.975293 0 0 0.121875 0 1.041146 0 0 0.123637 0 1.041065 0 0 0.07917 0.120526 0 1.041274 0
89
+ H H41 1 0.62098402 0.20628258 0.91434146 1 0 0.104408 0 0.975293 0 0 0.121897 0 1.041162 0 0 0.123662 0 1.041083 0 0 0.079178 0.120548 0 1.041288 0
90
+ H H42 1 0.17563714 0.72683499 0.42664467 1 0 0.097234 0 0.960058 0 0 0.114514 0 1.026601 0 0 0.115729 0 1.026742 0 0 0.080217 0.113691 0 1.026469 0
91
+ H H43 1 0.82436049 0.27315760 0.92664822 1 0 0.097294 0 0.960034 0 0 0.114601 0 1.026561 0 0 0.115818 0 1.026701 0 0 0.080267 0.113776 0 1.026427 0
92
+ H H44 1 0.12520783 0.91807551 0.29763764 1 0 0.117908 0 0.94655 0 0 0.140715 0 1.002967 0 0 0.142818 0 1.002685 0 0 0.084943 0.139109 0 1.003247 0
93
+ H H45 1 0.87479106 0.08192520 0.79763942 1 0 0.117927 0 0.946475 0 0 0.14073 0 1.002902 0 0 0.142835 0 1.002616 0 0 0.084945 0.139124 0 1.003182 0
94
+ H H46 1 0.00697385 0.72329644 0.31388356 1 0 0.100313 0 0.991086 0 0 0.114539 0 1.065078 0 0 0.115489 0 1.066708 0 0 0.074612 0.113781 0 1.064005 0
95
+ H H47 1 0.99302553 0.27670736 0.81388318 1 0 0.100319 0 0.991079 0 0 0.114559 0 1.065053 0 0 0.11551 0 1.066681 0 0 0.074618 0.113798 0 1.063983 0
96
+ H H48 1 0.08756095 0.79013643 0.21943175 1 0 0.093683 0 0.960676 0 0 0.114578 0 1.021966 0 0 0.11555 0 1.022258 0 0 0.079704 0.113924 0 1.021732 0
97
+ H H49 1 0.91243119 0.20986593 0.71943166 1 0 0.093608 0 0.960731 0 0 0.114509 0 1.022008 0 0 0.115481 0 1.022299 0 0 0.079691 0.113854 0 1.021775 0
98
+ H H50 1 0.41488692 0.01420128 0.27460895 1 0 0.114198 0 0.972281 0 0 0.135792 0 1.032593 0 0 0.137479 0 1.033253 0 0 0.079904 0.134495 0 1.032208 0
99
+ H H51 1 0.58511156 0.98579874 0.77461283 1 0 0.114168 0 0.972272 0 0 0.135744 0 1.032616 0 0 0.137431 0 1.033274 0 0 0.079888 0.134461 0 1.032216 0
100
+ H H52 1 0.37834250 0.88265436 0.19783007 1 0 0.098402 0 0.944874 0 0 0.120302 0 1.002453 0 0 0.121167 0 1.003025 0 0 0.08147 0.119745 0 1.002006 0
101
+ H H53 1 0.62165486 0.11734829 0.69783488 1 0 0.098376 0 0.944811 0 0 0.120269 0 1.002397 0 0 0.121134 0 1.002967 0 0 0.08145 0.119711 0 1.001953 0
102
+ H H54 1 0.49822107 0.88478841 0.27777741 1 0 0.102115 0 0.990073 0 0 0.117101 0 1.062936 0 0 0.119757 0 1.061516 0 0 0.073366 0.115103 0 1.063983 0
103
+ H H55 1 0.50177584 0.11521045 0.77778269 1 0 0.102118 0 0.990187 0 0 0.117089 0 1.063066 0 0 0.119745 0 1.061645 0 0 0.07334 0.11509 0 1.064118 0
104
+ C C56 1 0.35891446 0.85992034 0.92941812 1 0 -0.354495 0 3.669844 0 0 -0.429415 0 3.897788 0 0 -0.433987 0 3.909188 0 0 -0.254141 -0.425961 0 3.889936 0
105
+ C C57 1 0.64108683 0.14007780 0.42942197 1 0 -0.354556 0 3.669889 0 0 -0.429414 0 3.897836 0 0 -0.433994 0 3.909241 0 0 -0.254094 -0.425958 0 3.88999 0
106
+ C C58 1 0.07210391 0.76566869 0.91499530 1 0 -0.358947 0 3.686102 0 0 -0.43622 0 3.916753 0 0 -0.44074 0 3.928665 0 0 -0.251779 -0.432764 0 3.908389 0
107
+ C C59 1 0.92789957 0.23433422 0.41500420 1 0 -0.358885 0 3.685963 0 0 -0.436173 0 3.916662 0 0 -0.440679 0 3.928543 0 0 -0.251766 -0.432717 0 3.9083 0
108
+ C C60 1 0.22845915 0.75465097 0.79999114 1 0 -0.345932 0 3.653111 0 0 -0.416424 0 3.877784 0 0 -0.420436 0 3.888087 0 0 -0.246329 -0.413386 0 3.87071 0
109
+ C C61 1 0.77155152 0.24535056 0.29999394 1 0 -0.346016 0 3.6532 0 0 -0.416506 0 3.877902 0 0 -0.420495 0 3.888186 0 0 -0.246278 -0.41346 0 3.870821 0
110
+ C C62 1 0.21345554 0.74597128 0.88948457 1 0 0.240215 0 3.54316 0 0 0.278494 0 3.780144 0 0 0.281036 0 3.800236 0 0 0.00021 0.276649 0 3.766452 0
111
+ C C63 1 0.78654437 0.25402424 0.38948676 1 0 0.240431 0 3.542602 0 0 0.278568 0 3.779814 0 0 0.281113 0 3.799905 0 0 0.000214 0.276723 0 3.766119 0
112
+ C C64 1 0.18427344 0.54461985 0.01690791 1 0 -0.216884 0 3.672772 0 0 -0.260916 0 3.933626 0 0 -0.26307 0 3.943993 0 0 -0.144876 -0.259207 0 3.926658 0
113
+ C C65 1 0.81572569 0.45537484 0.51690748 1 0 -0.216771 0 3.672657 0 0 -0.260698 0 3.933432 0 0 -0.262854 0 3.943805 0 0 -0.144782 -0.258994 0 3.926472 0
114
+ C C66 1 0.32945072 0.55931714 0.05701579 1 0 0.19171 0 3.650976 0 0 0.187261 0 3.903738 0 0 0.195033 0 3.916702 0 0 0.123838 0.181407 0 3.896108 0
115
+ C C67 1 0.67054620 0.44067911 0.55701294 1 0 0.191862 0 3.650988 0 0 0.187347 0 3.903845 0 0 0.195118 0 3.916809 0 0 0.12388 0.181494 0 3.896219 0
116
+ C C68 1 0.56310174 0.54705583 0.05313714 1 0 0.167934 0 3.746467 0 0 0.166945 0 3.980362 0 0 0.169502 0 4.001662 0 0 0.110635 0.164958 0 3.966885 0
117
+ C C69 1 0.43689989 0.45294607 0.55313689 1 0 0.167854 0 3.746536 0 0 0.166974 0 3.980295 0 0 0.169527 0 4.001591 0 0 0.110583 0.164988 0 3.96682 0
118
+ C C70 1 0.67477456 0.52109976 0.01113662 1 0 -0.113659 0 3.707513 0 0 -0.131788 0 3.951682 0 0 -0.135221 0 3.970246 0 0 -0.085454 -0.129796 0 3.940242 0
119
+ C C71 1 0.32524100 0.47889692 0.51113727 1 0 -0.113702 0 3.707645 0 0 -0.13192 0 3.951801 0 0 -0.135358 0 3.970374 0 0 -0.085456 -0.129927 0 3.940364 0
120
+ C C72 1 0.79505506 0.51289903 0.05074702 1 0 -0.052463 0 3.757262 0 0 -0.066189 0 4.002669 0 0 -0.067559 0 4.024104 0 0 -0.084943 -0.065576 0 3.988926 0
121
+ C C73 1 0.20494507 0.48710409 0.55073987 1 0 -0.052541 0 3.756911 0 0 -0.066132 0 4.00239 0 0 -0.067501 0 4.023827 0 0 -0.084942 -0.065517 0 3.988639 0
122
+ C C74 1 0.81012216 0.53445925 0.13271599 1 0 -0.055619 0 3.760303 0 0 -0.069779 0 4.007145 0 0 -0.07125 0 4.028562 0 0 -0.087866 -0.069129 0 3.993421 0
123
+ C C75 1 0.18988682 0.46554664 0.63271305 1 0 -0.055439 0 3.760269 0 0 -0.069604 0 4.007042 0 0 -0.071073 0 4.028455 0 0 -0.087756 -0.068946 0 3.993314 0
124
+ C C76 1 0.70368170 0.56202218 0.17500131 1 0 -0.116865 0 3.711668 0 0 -0.136361 0 3.957662 0 0 -0.139317 0 3.975882 0 0 -0.085946 -0.134607 0 3.946565 0
125
+ C C77 1 0.29631120 0.43798215 0.67499513 1 0 -0.11699 0 3.711894 0 0 -0.136517 0 3.957962 0 0 -0.139459 0 3.976188 0 0 -0.086016 -0.134764 0 3.946863 0
126
+ C C78 1 0.57667859 0.56588312 0.13610351 1 0 0.16708 0 3.747453 0 0 0.166051 0 3.982511 0 0 0.16839 0 4.003799 0 0 0.10964 0.164162 0 3.969077 0
127
+ C C79 1 0.42332110 0.43411838 0.63610218 1 0 0.167096 0 3.747488 0 0 0.166031 0 3.982532 0 0 0.16839 0 4.003806 0 0 0.109637 0.164139 0 3.969103 0
128
+ C C80 1 0.34076620 0.57354714 0.14027693 1 0 0.190367 0 3.652386 0 0 0.185546 0 3.906798 0 0 0.193038 0 3.919722 0 0 0.123795 0.179886 0 3.899206 0
129
+ C C81 1 0.65922885 0.42645326 0.64027708 1 0 0.190176 0 3.652189 0 0 0.185294 0 3.906678 0 0 0.192796 0 3.919596 0 0 0.123766 0.179639 0 3.899087 0
130
+ C C82 1 0.20534056 0.56973584 0.18593834 1 0 -0.215466 0 3.673826 0 0 -0.261431 0 3.936759 0 0 -0.263216 0 3.946588 0 0 -0.145363 -0.259949 0 3.930102 0
131
+ C C83 1 0.79466050 0.43027036 0.68594272 1 0 -0.215259 0 3.673866 0 0 -0.261133 0 3.936816 0 0 -0.262885 0 3.946639 0 0 -0.145289 -0.259662 0 3.93017 0
132
+ C C84 1 0.25428374 0.78892021 0.30661989 1 0 0.240233 0 3.542348 0 0 0.277107 0 3.782255 0 0 0.279585 0 3.802375 0 0 0.000683 0.275291 0 3.768553 0
133
+ C C85 1 0.74571310 0.21108265 0.80662078 1 0 0.240095 0 3.542487 0 0 0.277042 0 3.782281 0 0 0.279502 0 3.802461 0 0 0.000656 0.275231 0 3.768544 0
134
+ C C86 1 0.27784200 0.80833958 0.39545224 1 0 -0.346197 0 3.652215 0 0 -0.416758 0 3.875928 0 0 -0.420788 0 3.886447 0 0 -0.245635 -0.413752 0 3.868688 0
135
+ C C87 1 0.72215583 0.19165588 0.89545557 1 0 -0.346259 0 3.65227 0 0 -0.416883 0 3.875909 0 0 -0.420917 0 3.886429 0 0 -0.245721 -0.413851 0 3.868663 0
136
+ C C88 1 0.10942565 0.80398110 0.28284526 1 0 -0.357558 0 3.683744 0 0 -0.433796 0 3.914196 0 0 -0.438289 0 3.926003 0 0 -0.251328 -0.430386 0 3.905978 0
137
+ C C89 1 0.89057078 0.19602109 0.78284757 1 0 -0.357481 0 3.683715 0 0 -0.433738 0 3.914132 0 0 -0.438229 0 3.925936 0 0 -0.251294 -0.430328 0 3.905918 0
138
+ C C90 1 0.39521120 0.89833369 0.26153540 1 0 -0.353293 0 3.669732 0 0 -0.428198 0 3.898163 0 0 -0.432659 0 3.909092 0 0 -0.253105 -0.424811 0 3.890626 0
139
+ C C91 1 0.60478323 0.10166440 0.76153911 1 0 -0.353162 0 3.669794 0 0 -0.428055 0 3.898161 0 0 -0.432515 0 3.909097 0 0 -0.253035 -0.424678 0 3.890611 0
140
+ S S92 1 0.18486211 0.55000567 0.91058390 1 0 0.000639 0 2.599647 0 0 0.013627 0 3.005057 0 0 0.014664 0 2.992692 0 0 -0.026254 0.012327 0 3.013327 0
141
+ S S93 1 0.81513674 0.44999402 0.41058674 1 0 0.000516 0 2.599553 0 0 0.013556 0 3.004939 0 0 0.014586 0 2.992577 0 0 -0.026304 0.01226 0 3.01322 0
142
+ S S94 1 0.22544491 0.59136796 0.29143980 1 0 0.003344 0 2.605566 0 0 0.017737 0 3.010828 0 0 0.01842 0 2.999273 0 0 -0.02512 0.016692 0 3.018494 0
143
+ S S95 1 0.77455144 0.40863180 0.79144076 1 0 0.003306 0 2.60584 0 0 0.017674 0 3.011044 0 0 0.018368 0 2.999469 0 0 -0.025152 0.016633 0 3.018701 0
144
+ I I96 1 0.30942418 0.23328319 0.87258903 1 0 -0.430527 0 1.388364 0 0 -0.385573 0 1.735413 0 0 -0.403418 0 1.706263 0 0 -0.227256 -0.372378 0 1.753512 0
145
+ I I97 1 0.69057631 0.76671151 0.37258230 1 0 -0.430522 0 1.388426 0 0 -0.385579 0 1.735492 0 0 -0.403427 0 1.706354 0 0 -0.227259 -0.372379 0 1.753582 0
146
+ I I98 1 0.64391354 0.72118677 0.81929236 1 0 -0.432855 0 1.368914 0 0 -0.387784 0 1.712475 0 0 -0.406332 0 1.684632 0 0 -0.230221 -0.374211 0 1.729795 0
147
+ I I99 1 0.35608578 0.27881465 0.31929216 1 0 -0.432867 0 1.368899 0 0 -0.387793 0 1.712449 0 0 -0.406336 0 1.684607 0 0 -0.230224 -0.374217 0 1.729765 0
148
+ N N100 1 0.43919564 0.54829511 0.01458861 1 0 -0.272764 0 3.287015 0 0 -0.216715 0 3.561954 0 0 -0.221062 0 3.566711 0 0 -0.332493 -0.215135 0 3.559527 0
149
+ N N101 1 0.56081028 0.45170743 0.51458967 1 0 -0.272804 0 3.287122 0 0 -0.216718 0 3.561998 0 0 -0.221062 0 3.566754 0 0 -0.332556 -0.215137 0 3.559575 0
150
+ N N102 1 0.46326631 0.58011227 0.17851837 1 0 -0.273625 0 3.287488 0 0 -0.21827 0 3.563318 0 0 -0.222318 0 3.568031 0 0 -0.333027 -0.216892 0 3.560943 0
151
+ N N103 1 0.53672342 0.41988752 0.67851725 1 0 -0.273612 0 3.287542 0 0 -0.218193 0 3.563359 0 0 -0.222272 0 3.568095 0 0 -0.333034 -0.216818 0 3.560987 0
qmof_database/relaxed_structures/qmof-4cdc080.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH8(C5N7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.17395777
5
+ _cell_length_b 8.26673326
6
+ _cell_length_c 11.88501571
7
+ _cell_angle_alpha 82.97136117
8
+ _cell_angle_beta 69.90350786
9
+ _cell_angle_gamma 81.47828659
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH8(C5N7)2
12
+ _chemical_formula_sum 'Mn2 H16 C20 N28'
13
+ _cell_volume 743.66039338
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_bader_charge
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_ddec_charge
38
+ _atom_site_hse06_ddec_spin_density
39
+ _atom_site_hse06_ddec_sum_bond_order
40
+ _atom_site_hse06_magmom
41
+ _atom_site_pbe_cm5_charge
42
+ _atom_site_pbe_ddec_charge
43
+ _atom_site_pbe_ddec_spin_density
44
+ _atom_site_pbe_ddec_sum_bond_order
45
+ _atom_site_pbe_magmom
46
+ Mn Mn0 1 0.02960375 0.28896524 0.47953330 1 0.651951 1.369268 2.886558 1.259 1.368838 1.108013 0.577 1.18649 3.433824 1.099 0.619253 1.139415 3.37659 1.039 0.686838 0.539783 1.147103 3.474671 1.072
47
+ Mn Mn1 1 0.97164875 0.68994766 0.51787215 1 0.943755 -4.84604 2.163382 -4.567 1.487031 -4.447901 0.798205 -4.67309 2.690224 -4.388 0.847543 -4.758062 2.633365 -4.496 0.66844 0.759545 -4.54976 2.735233 -4.254
48
+ H H2 1 0.40612910 0.28598491 0.45418134 1 0.076696 0.000432 0.959493 0.001 0.070171 -0.000502 0.084164 -0.000266 1.027404 0.0 0.08727 -6.6e-05 1.022653 0.0 0.11576 0.081898 -0.000432 1.030872 0.0
49
+ H H3 1 0.57382634 0.72058374 0.55426217 1 0.074961 -0.00012 0.952226 0.0 0.095275 -0.001231 0.08385 -0.000616 1.017957 0.0 0.086387 -0.000437 1.015198 0.0 0.116977 0.082102 -0.000758 1.019999 0.0
50
+ H H4 1 0.69316737 0.30176254 0.29079451 1 0.116432 -0.00047 0.969672 -0.001 0.109899 -0.000288 0.120608 -0.00027 1.040267 0.0 0.124271 -0.00028 1.039409 0.0 0.104225 0.117913 -0.000288 1.041214 0.0
51
+ H H5 1 0.28529388 0.70554725 0.71809976 1 0.119449 -0.000146 0.975894 0.0 0.128555 -0.000732 0.122646 -0.000128 1.048279 0.0 0.125915 -1.7e-05 1.048462 0.0 0.106172 0.120257 -0.000263 1.048459 0.0
52
+ H H6 1 0.41087897 0.35191917 0.03733479 1 0.125901 -0.000275 0.942427 -0.001 0.101385 -3.9e-05 0.134144 7.4e-05 1.003428 0.0 0.137783 4.6e-05 1.001971 0.0 0.111165 0.131586 6e-05 1.004689 0.0
53
+ H H7 1 0.56972560 0.64186605 0.97111488 1 0.124576 -0.000162 0.94753 0.0 0.130082 -0.000387 0.133504 -0.000178 1.008125 0.0 0.136284 -0.000147 1.008046 0.0 0.112731 0.131713 -0.00021 1.008108 0.0
54
+ H H8 1 0.13879744 0.32976078 0.21012626 1 0.07783 0.000378 0.981885 0.001 0.153985 -0.000314 0.079731 -0.000441 1.058033 0.0 0.082677 -0.000163 1.052923 0.0 0.114135 0.077503 -0.000625 1.061751 0.0
55
+ H H9 1 0.84340516 0.66334175 0.79680972 1 0.076672 -1.4e-05 0.976937 0.0 0.129435 -0.000865 0.079717 -0.000481 1.052064 0.0 0.08193 -0.000333 1.049232 0.0 0.115155 0.078048 -0.000607 1.054349 0.0
56
+ H H10 1 0.65706762 0.29214308 0.50256259 1 0.073637 0.000523 0.957779 0.001 0.08213 -0.000678 0.082699 -0.000347 1.022684 0.0 0.086029 -0.000172 1.017902 0.0 0.116753 0.080362 -0.000444 1.026128 0.0
57
+ H H11 1 0.35525810 0.71353952 0.48846204 1 0.06969 -0.000314 0.956835 0.0 0.070261 -0.001358 0.078049 -0.00076 1.022858 0.0 0.080109 -0.000525 1.020986 0.0 0.116369 0.076647 -0.000896 1.02428 0.0
58
+ H H12 1 0.39159372 0.18433337 0.65054561 1 0.117378 -0.000686 0.971738 -0.001 0.132721 -0.000448 0.122121 -0.000419 1.041612 0.0 0.126439 -0.000359 1.039482 0.0 0.106786 0.118887 -0.000504 1.043485 0.0
59
+ H H13 1 0.62053858 0.83119571 0.34422586 1 0.117208 0.000242 0.979015 0.0 0.124068 -0.000561 0.120818 0.000121 1.051499 0.0 0.124354 0.000249 1.050715 0.0 0.106252 0.118349 1.8e-05 1.052276 0.0
60
+ H H14 1 0.66532333 0.11219382 0.90976493 1 0.118665 -0.000322 0.96948 -0.001 0.136298 -8.4e-05 0.11899 6.5e-05 1.045772 0.0 0.123556 2e-05 1.043523 0.0 0.10557 0.115784 4.6e-05 1.047531 0.0
61
+ H H15 1 0.35496939 0.90023634 0.08019418 1 0.120248 -0.000182 0.966843 0.0 0.13556 -0.000408 0.120334 -0.0002 1.042713 0.0 0.123671 -0.000159 1.041945 0.0 0.107989 0.118276 -0.000229 1.043046 0.0
62
+ H H16 1 0.92148225 0.21576653 0.75003716 1 0.076318 0.000569 0.98044 0.001 0.112735 -0.00046 0.077639 -0.000381 1.056367 0.0 0.08057 -0.000189 1.05192 0.0 0.114548 0.075405 -0.00049 1.059667 0.0
63
+ H H17 1 0.10078805 0.78281155 0.23687195 1 0.070558 -0.000215 0.978319 0.0 0.138725 -0.000851 0.073047 -0.000578 1.054901 0.0 0.074972 -0.000445 1.052555 0.0 0.113629 0.071747 -0.000691 1.056658 0.0
64
+ C C18 1 0.41344669 0.30091440 0.36048736 1 0.137042 -0.021073 3.687541 -0.017 0.50611 -0.012612 0.106662 -0.009967 3.94431 -0.008 0.121047 -0.005115 3.952512 -0.004 0.039669 0.097335 -0.009768 3.938938 -0.007
65
+ C C19 1 0.56647488 0.70190589 0.64810684 1 0.146419 -0.003579 3.715442 -0.003 0.533149 -0.006935 0.117882 -0.005488 3.966904 -0.005 0.126532 -0.004905 3.984148 -0.004 0.048907 0.112133 -0.006197 3.954708 -0.005
66
+ C C20 1 0.57283139 0.31005773 0.26912658 1 -0.222051 0.013916 3.731692 0.012 0.004911 0.003969 -0.242872 0.003014 3.988265 0.003 -0.252129 0.002181 4.002003 0.002 -0.10426 -0.23788 0.00128 3.980071 0.002
67
+ C C21 1 0.40643868 0.69354908 0.73925939 1 -0.220253 0.001246 3.713582 0.001 -0.008172 0.000549 -0.24044 0.000588 3.967002 0.001 -0.251911 0.001351 3.989441 0.001 -0.099246 -0.23302 -0.000152 3.952077 0.0
68
+ C C22 1 0.57569031 0.33081597 0.14926479 1 0.231616 -0.028062 3.851813 -0.025 0.296523 -0.017556 0.225382 -0.014735 4.118281 -0.012 0.243653 -0.006552 4.13034 -0.006 0.099712 0.21376 -0.016564 4.109914 -0.014
69
+ C C23 1 0.40526756 0.66965038 0.85870144 1 0.245417 -0.003152 3.838024 -0.003 0.332803 -0.00542 0.241161 -0.004316 4.099678 -0.004 0.252499 -0.003788 4.120169 -0.003 0.114837 0.2337 -0.005242 4.085434 -0.004
70
+ C C24 1 0.41585572 0.33869538 0.12834967 1 -0.194299 0.014238 3.708749 0.013 0.040369 0.0039 -0.217065 0.002982 3.968241 0.003 -0.224822 0.002323 3.979961 0.002 -0.091311 -0.21285 0.001288 3.961127 0.002
71
+ C C25 1 0.56507397 0.65836247 0.88005194 1 -0.192884 0.00158 3.691791 0.001 0.02755 0.000982 -0.214816 0.001041 3.947316 0.001 -0.224699 0.001725 3.968489 0.001 -0.084998 -0.208163 0.000493 3.932731 0.0
72
+ C C26 1 0.26296647 0.32719753 0.22518967 1 0.133924 -0.023545 3.672906 -0.019 0.453085 -0.014266 0.10315 -0.011446 3.929537 -0.009 0.117523 -0.005335 3.938519 -0.004 0.04037 0.093604 -0.012091 3.92366 -0.009
73
+ C C27 1 0.71796836 0.66910224 0.78268162 1 0.149084 -0.003672 3.696292 -0.003 0.462564 -0.006977 0.11748 -0.005648 3.950061 -0.005 0.125276 -0.005033 3.96878 -0.004 0.05172 0.112205 -0.006447 3.937004 -0.005
74
+ C C28 1 0.65377844 0.24949868 0.59347879 1 0.12865 -0.026979 3.699137 -0.022 0.466888 -0.012616 0.100098 -0.009748 3.95142 -0.007 0.114593 -0.002837 3.958717 -0.002 0.033596 0.089582 -0.010425 3.949078 -0.008
75
+ C C29 1 0.36142584 0.75673276 0.39689886 1 0.145438 -0.003478 3.725094 -0.003 0.573708 -0.00618 0.116351 -0.004997 3.97662 -0.004 0.124628 -0.004488 3.994351 -0.004 0.046666 0.110612 -0.005404 3.964398 -0.004
76
+ C C30 1 0.50586361 0.19076240 0.67652011 1 -0.211441 0.01783 3.736917 0.016 -0.009164 0.004118 -0.232253 0.003041 3.990763 0.004 -0.240618 0.001038 4.00297 0.001 -0.099441 -0.227837 0.001534 3.983696 0.003
77
+ C C31 1 0.50875893 0.82057988 0.31644898 1 -0.21158 0.001592 3.71743 0.001 -0.082325 0.000837 -0.231132 0.00079 3.968089 0.001 -0.241172 0.00149 3.988758 0.001 -0.09429 -0.224651 0.000205 3.95436 0.001
78
+ C C32 1 0.50767002 0.13854499 0.79314860 1 0.239268 -0.035185 3.830958 -0.031 0.32905 -0.017462 0.23722 -0.014732 4.088253 -0.012 0.256001 -0.004257 4.099171 -0.004 0.106407 0.225234 -0.017846 4.080656 -0.015
79
+ C C33 1 0.50837120 0.87177979 0.19946969 1 0.251592 -0.002844 3.821125 -0.002 0.348446 -0.004647 0.251475 -0.003743 4.072629 -0.003 0.262282 -0.003369 4.093033 -0.003 0.119678 0.244411 -0.004283 4.058499 -0.003
80
+ C C34 1 0.65875789 0.15084465 0.82038209 1 -0.188789 0.01796 3.702247 0.016 -0.00728 0.003943 -0.207968 0.002998 3.954723 0.003 -0.216094 0.001176 3.965834 0.001 -0.089991 -0.203394 0.001501 3.947971 0.003
81
+ C C35 1 0.35976971 0.85867094 0.16961915 1 -0.189625 0.001554 3.682851 0.001 0.021563 0.000792 -0.207282 0.00082 3.933299 0.001 -0.217382 0.001453 3.954234 0.001 -0.083946 -0.200571 0.000377 3.918868 0.0
82
+ C C36 1 0.80178957 0.20912734 0.73107413 1 0.130096 -0.029686 3.678478 -0.024 0.485775 -0.013767 0.10061 -0.010888 3.932798 -0.008 0.115154 -0.002488 3.941262 -0.002 0.035787 0.090099 -0.012644 3.929024 -0.009
83
+ C C37 1 0.21853965 0.79390272 0.25709203 1 0.150188 -0.003638 3.702264 -0.003 0.493533 -0.006407 0.11785 -0.005183 3.95619 -0.004 0.126216 -0.004656 3.974857 -0.004 0.048566 0.112108 -0.005781 3.943251 -0.005
84
+ N N38 1 0.10461958 0.47274410 0.58161572 1 -0.539396 -0.013491 2.777067 -0.003 -0.411174 -0.020985 -0.513122 -0.018803 3.09833 -0.003 -0.5436 -0.008744 3.106101 0.007 -0.284901 -0.487669 -0.026791 3.090766 -0.011
85
+ N N39 1 0.91040799 0.51258246 0.41970816 1 -0.528895 -0.009382 2.854557 -0.002 -0.408267 -0.015143 -0.509767 -0.014398 3.192733 -0.002 -0.54296 -0.007768 3.201536 0.004 -0.303291 -0.483898 -0.019996 3.185849 -0.007
86
+ N N40 1 0.12170471 0.44166118 0.67918164 1 0.385844 0.002569 4.193135 0.004 -0.354884 -0.015655 0.428721 -0.009612 4.472463 -0.008 0.44577 -0.005805 4.509025 -0.005 0.095071 0.416492 -0.012331 4.445266 -0.01
87
+ N N41 1 0.88504705 0.54616642 0.32456434 1 0.38551 0.003054 4.160763 0.006 -0.303451 -0.014062 0.431623 -0.009109 4.43915 -0.007 0.449285 -0.00498 4.474457 -0.003 0.097967 0.419121 -0.01218 4.414128 -0.009
88
+ N N42 1 0.14170416 0.41322386 0.77255551 1 -0.389073 -0.063712 2.41831 -0.061 0.010157 -0.074026 -0.401174 -0.059013 2.661537 -0.053 -0.422645 -0.057361 2.681164 -0.052 -0.1921 -0.383503 -0.062423 2.646484 -0.055
89
+ N N43 1 0.85615347 0.58178059 0.23466018 1 -0.372351 -0.068949 2.413402 -0.066 -0.030176 -0.067457 -0.384563 -0.053475 2.653962 -0.048 -0.401699 -0.049859 2.670917 -0.046 -0.182616 -0.371768 -0.056932 2.641988 -0.05
90
+ N N44 1 0.95803256 0.15098942 0.38242357 1 -0.420698 -0.03571 2.787363 -0.045 -0.225585 -0.041025 -0.428803 -0.03293 3.113488 -0.038 -0.456281 -0.026148 3.128565 -0.032 -0.263122 -0.406196 -0.035697 3.10136 -0.039
91
+ N N45 1 0.05488665 0.83779416 0.62777013 1 -0.458801 -0.02593 2.616002 -0.01 -0.190953 -0.027039 -0.459117 -0.022143 2.914854 -0.001 -0.484277 -0.019272 2.927507 0.001 -0.232101 -0.44095 -0.023405 2.90649 -0.001
92
+ N N46 1 0.89725132 0.02386552 0.40894765 1 0.383903 -0.006976 4.163831 -0.005 -0.320835 -0.030558 0.425308 -0.02267 4.451588 -0.022 0.44225 -0.01716 4.491541 -0.017 0.09454 0.412774 -0.027456 4.422539 -0.028
93
+ N N47 1 0.10123257 0.96934518 0.59244091 1 0.387035 -0.004845 4.169858 -0.003 -0.370505 -0.026189 0.428161 -0.019081 4.457481 -0.019 0.444898 -0.01479 4.49611 -0.015 0.09599 0.416381 -0.022731 4.429578 -0.022
94
+ N N48 1 0.84105048 0.89502575 0.43091393 1 -0.465834 -0.026615 2.611612 -0.01 -0.208772 -0.027767 -0.466077 -0.022476 2.911016 0.001 -0.492555 -0.023638 2.924373 -0.002 -0.235853 -0.447157 -0.02075 2.902473 0.003
95
+ N N49 1 0.15268108 0.09937246 0.55525121 1 -0.432398 -0.039584 2.746889 -0.048 -0.195838 -0.040976 -0.441728 -0.033308 3.067571 -0.039 -0.467746 -0.028097 3.081348 -0.035 -0.264606 -0.421018 -0.036497 3.057199 -0.041
96
+ N N50 1 0.25766269 0.30928872 0.34149256 1 -0.268095 -0.014637 3.323119 -0.011 -1.243592 -0.014907 -0.21033 -0.012595 3.605176 -0.01 -0.227851 -0.007235 3.613511 -0.006 -0.342547 -0.19825 -0.016446 3.597608 -0.014
97
+ N N51 1 0.72084644 0.68925441 0.66778501 1 -0.327357 -0.026586 3.260844 -0.012 -1.295329 -0.04068 -0.256793 -0.027389 3.53036 -0.009 -0.277041 -0.025242 3.547095 -0.007 -0.324432 -0.240929 -0.02831 3.517845 -0.01
98
+ N N52 1 0.72707916 0.34268133 0.04830445 1 -0.25551 0.007452 3.01635 0.009 -0.401391 0.001727 -0.241702 0.001844 3.29777 0.003 -0.260699 0.001149 3.310089 0.001 -0.152978 -0.229245 0.001425 3.289459 0.003
99
+ N N53 1 0.25406611 0.65802288 0.95962110 1 -0.255602 0.000241 2.99991 0.0 -0.438474 -0.000594 -0.241867 -0.000408 3.281239 0.0 -0.263327 -0.000107 3.299416 0.0 -0.149458 -0.226993 -0.000722 3.268482 0.0
100
+ N N54 1 0.87344893 0.32737160 0.05957323 1 0.334965 -0.00538 4.000005 -0.005 -0.287068 -0.004588 0.361908 -0.003709 4.309365 -0.003 0.375723 -0.001369 4.32747 -0.001 0.139569 0.352272 -0.005316 4.297725 -0.005
101
+ N N55 1 0.10828409 0.67094144 0.94722646 1 0.340622 -0.000419 3.997345 0.0 -0.315821 -0.00105 0.365181 -0.000866 4.308581 0.0 0.377571 -0.000546 4.330777 0.0 0.147344 0.356546 -0.001294 4.293649 -0.001
102
+ N N56 1 0.01772696 0.31290234 0.05377647 1 -0.167462 -0.016348 2.415643 -0.015 0.220648 -0.009944 -0.179605 -0.007999 2.659225 -0.007 -0.170804 -0.003458 2.662044 -0.003 -0.061654 -0.186251 -0.009613 2.658267 -0.008
103
+ N N57 1 0.96487495 0.68160047 0.95228618 1 -0.154785 -0.001984 2.418064 -0.002 0.288126 -0.003061 -0.165428 -0.002387 2.661328 -0.002 -0.162364 -0.001905 2.667882 -0.002 -0.047521 -0.167427 -0.003224 2.65724 -0.003
104
+ N N58 1 0.80494700 0.25480560 0.61646774 1 -0.285769 -0.013199 3.335301 -0.012 -1.236951 -0.012955 -0.226723 -0.010796 3.612262 -0.013 -0.243171 -0.005191 3.618421 -0.01 -0.349197 -0.215409 -0.015381 3.606857 -0.017
105
+ N N59 1 0.21687274 0.74433384 0.36976077 1 -0.333086 -0.025673 3.251555 -0.013 -1.295741 -0.039552 -0.264301 -0.027481 3.519987 -0.012 -0.284432 -0.025637 3.537017 -0.011 -0.324868 -0.248575 -0.027572 3.507921 -0.013
106
+ N N60 1 0.36702168 0.07528577 0.88523943 1 -0.247706 0.009867 3.022631 0.012 -0.412029 0.002221 -0.23053 0.002295 3.296655 0.003 -0.248326 0.001126 3.306782 0.001 -0.146241 -0.219308 0.001958 3.290313 0.003
107
+ N N61 1 0.64958419 0.93621755 0.10862017 1 -0.247874 0.000379 3.00511 0.001 -0.409092 -0.000273 -0.232701 -0.000183 3.279851 0.0 -0.25326 8.7e-05 3.296776 0.0 -0.143659 -0.218624 -0.000522 3.267986 0.0
108
+ N N62 1 0.23109217 0.06056761 0.86631135 1 0.340764 -0.007654 3.997377 -0.007 -0.267493 -0.00519 0.369733 -0.004179 4.304025 -0.004 0.384353 -0.001301 4.320861 -0.001 0.140534 0.359472 -0.006204 4.293695 -0.006
109
+ N N63 1 0.78668308 0.94308311 0.12884922 1 0.343593 -0.000768 3.985706 -0.001 -0.27176 -0.001335 0.371402 -0.001076 4.292593 -0.001 0.384476 -0.000545 4.31469 0.0 0.146888 0.362331 -0.001875 4.277749 -0.001
110
+ N N64 1 0.09721717 0.03794646 0.86361040 1 -0.188169 -0.020984 2.396828 -0.02 0.193492 -0.010726 -0.194925 -0.00849 2.630604 -0.007 -0.186509 -0.002581 2.634844 -0.002 -0.074075 -0.201755 -0.01102 2.628925 -0.009
111
+ N N65 1 0.92159142 0.95854480 0.13289729 1 -0.173114 -0.002221 2.404963 -0.002 0.206523 -0.00336 -0.181541 -0.002538 2.64057 -0.002 -0.180367 -0.001905 2.649077 -0.002 -0.060608 -0.182685 -0.003552 2.635466 -0.003
qmof_database/relaxed_structures/qmof-50cbb92.cif ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH32C44S2(NO)8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.42000559
5
+ _cell_length_b 8.41991118
6
+ _cell_length_c 15.32024771
7
+ _cell_angle_alpha 106.29247056
8
+ _cell_angle_beta 106.29213568
9
+ _cell_angle_gamma 88.79016858
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH32C44S2(NO)8
12
+ _chemical_formula_sum 'Cd1 H32 C44 S2 N8 O8'
13
+ _cell_volume 998.70216309
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.00012991 0.99987159 0.00000042 1 0 1.044748 0 1.752076 0 0 0.831707 0 2.189457 0 0 0.888325 0 2.146158 0 0 0.778055 0.791665 0 2.218715 0
49
+ H H1 1 0.15379248 0.40908194 0.14301394 1 0 0.105495 0 0.96875 0 0 0.113742 0 1.030692 0 0 0.115353 0 1.031202 0 0 0.117771 0.112506 0 1.030531 0
50
+ H H2 1 0.98948697 0.73404842 0.14305017 1 0 0.104906 0 0.967482 0 0 0.112629 0 1.030255 0 0 0.114201 0 1.030843 0 0 0.117497 0.111443 0 1.029987 0
51
+ H H3 1 0.26594714 0.01051919 0.85695377 1 0 0.104976 0 0.967272 0 0 0.112685 0 1.030083 0 0 0.114258 0 1.030671 0 0 0.117511 0.111495 0 1.029818 0
52
+ H H4 1 0.59091583 0.84620762 0.85698651 1 0 0.105573 0 0.968863 0 0 0.113831 0 1.030776 0 0 0.115452 0 1.031266 0 0 0.117826 0.112593 0 1.030618 0
53
+ H H5 1 0.74785100 0.12446517 0.14142077 1 0 0.115285 0 0.969697 0 0 0.121368 0 1.037779 0 0 0.124887 0 1.032863 0 0 0.137764 0.118731 0 1.041362 0
54
+ H H6 1 0.39382397 0.01739227 0.14176063 1 0 0.114865 0 0.969809 0 0 0.120911 0 1.038023 0 0 0.124458 0 1.033043 0 0 0.137285 0.118259 0 1.041623 0
55
+ H H7 1 0.98260428 0.60617617 0.85824115 1 0 0.114828 0 0.969842 0 0 0.120864 0 1.038077 0 0 0.124406 0 1.033099 0 0 0.137256 0.11822 0 1.041659 0
56
+ H H8 1 0.87553549 0.25214969 0.85857633 1 0 0.115269 0 0.969701 0 0 0.121376 0 1.037768 0 0 0.124899 0 1.032846 0 0 0.137757 0.118737 0 1.041354 0
57
+ H H9 1 0.02352665 0.58496149 0.28828669 1 0 0.116573 0 0.960955 0 0 0.126251 0 1.023027 0 0 0.12904 0 1.021492 0 0 0.122203 0.124257 0 1.024225 0
58
+ H H10 1 0.26465194 0.70406232 0.28872654 1 0 0.116993 0 0.96178 0 0 0.126654 0 1.02377 0 0 0.129467 0 1.02221 0 0 0.122179 0.124645 0 1.024971 0
59
+ H H11 1 0.29593467 0.73534886 0.71127468 1 0 0.11692 0 0.961861 0 0 0.126576 0 1.023848 0 0 0.129388 0 1.022292 0 0 0.122135 0.124567 0 1.025047 0
60
+ H H12 1 0.41504074 0.97647568 0.71171696 1 0 0.116604 0 0.960944 0 0 0.126255 0 1.023052 0 0 0.129045 0 1.021516 0 0 0.122185 0.124261 0 1.024255 0
61
+ H H13 1 0.96169874 0.52760560 0.41506842 1 0 0.124952 0 0.951351 0 0 0.132442 0 1.01623 0 0 0.136176 0 1.013895 0 0 0.111214 0.129734 0 1.018048 0
62
+ H H14 1 0.45362511 0.88781427 0.41557690 1 0 0.126277 0 0.950267 0 0 0.133655 0 1.015205 0 0 0.137352 0 1.012934 0 0 0.111826 0.130952 0 1.017011 0
63
+ H H15 1 0.11217724 0.54637641 0.58442359 1 0 0.126276 0 0.950311 0 0 0.133657 0 1.015257 0 0 0.137358 0 1.012981 0 0 0.111817 0.130952 0 1.017059 0
64
+ H H16 1 0.47238861 0.03829891 0.58492737 1 0 0.125121 0 0.951312 0 0 0.132533 0 1.016278 0 0 0.136252 0 1.013959 0 0 0.111251 0.129825 0 1.018102 0
65
+ H H17 1 0.79067491 0.60755289 0.52671742 1 0 0.108192 0 0.934421 0 0 0.119406 0 0.992181 0 0 0.122455 0 0.990318 0 0 0.111382 0.117176 0 0.993587 0
66
+ H H18 1 0.73647294 0.91879534 0.52699501 1 0 0.108702 0 0.933132 0 0 0.119984 0 0.990814 0 0 0.123062 0 0.9889 0 0 0.111435 0.117739 0 0.992251 0
67
+ H H19 1 0.08119381 0.26352810 0.47300292 1 0 0.108696 0 0.933075 0 0 0.120002 0 0.990737 0 0 0.123083 0 0.988824 0 0 0.111441 0.117759 0 0.992169 0
68
+ H H20 1 0.39244443 0.20932971 0.47328269 1 0 0.10815 0 0.934351 0 0 0.119388 0 0.992103 0 0 0.122438 0 0.990238 0 0 0.111346 0.117159 0 0.993505 0
69
+ H H21 1 0.35586757 0.36838038 0.30175243 1 0 0.107427 0 0.956576 0 0 0.114683 0 1.020711 0 0 0.117703 0 1.019276 0 0 0.107711 0.112479 0 1.02177 0
70
+ H H22 1 0.94578414 0.93323365 0.30182488 1 0 0.107021 0 0.956986 0 0 0.114118 0 1.021282 0 0 0.117132 0 1.01985 0 0 0.107729 0.111874 0 1.022387 0
71
+ H H23 1 0.06676406 0.05420526 0.69816852 1 0 0.107006 0 0.956959 0 0 0.114112 0 1.021251 0 0 0.117126 0 1.01982 0 0 0.107697 0.111888 0 1.022339 0
72
+ H H24 1 0.63161978 0.64413561 0.69825260 1 0 0.107441 0 0.956534 0 0 0.114717 0 1.020654 0 0 0.117737 0 1.019218 0 0 0.107709 0.112495 0 1.021732 0
73
+ H H25 1 0.52446726 0.29638843 0.18751526 1 0 0.124705 0 0.966441 0 0 0.128359 0 1.036974 0 0 0.132317 0 1.034794 0 0 0.110173 0.12544 0 1.038689 0
74
+ H H26 1 0.66285068 0.89159300 0.18784670 1 0 0.124918 0 0.965618 0 0 0.128903 0 1.035904 0 0 0.132828 0 1.033747 0 0 0.110255 0.125979 0 1.037642 0
75
+ H H27 1 0.10841241 0.33714178 0.81215439 1 0 0.124936 0 0.96557 0 0 0.128913 0 1.035866 0 0 0.132855 0 1.033691 0 0 0.110257 0.12599 0 1.037606 0
76
+ H H28 1 0.70360535 0.47552798 0.81248416 1 0 0.124679 0 0.96643 0 0 0.128353 0 1.03695 0 0 0.132312 0 1.034768 0 0 0.110156 0.125434 0 1.038667 0
77
+ H H29 1 0.21286741 0.57739766 0.99823396 1 0 0.0959 0 0.963791 0 0 0.103574 0 1.032007 0 0 0.10678 0 1.030391 0 0 0.097955 0.101262 0 1.033217 0
78
+ H H30 1 0.78574925 0.42075103 0.99845542 1 0 0.097529 0 0.96239 0 0 0.104922 0 1.030843 0 0 0.108083 0 1.029308 0 0 0.098638 0.102647 0 1.031997 0
79
+ H H31 1 0.57925466 0.21425143 0.00154784 1 0 0.097558 0 0.962304 0 0 0.104968 0 1.030741 0 0 0.108128 0 1.029208 0 0 0.09866 0.102693 0 1.031895 0
80
+ H H32 1 0.42260449 0.78713757 0.00176537 1 0 0.095886 0 0.963866 0 0 0.103545 0 1.032094 0 0 0.106753 0 1.030478 0 0 0.097956 0.101234 0 1.033299 0
81
+ C C33 1 0.05084316 0.37603414 0.16513279 1 0 0.007158 0 3.752599 0 0 -0.026563 0 4.01943 0 0 -0.024497 0 4.039847 0 0 0.000432 -0.027955 0 4.00566 0
82
+ C C34 1 0.11450555 0.78933684 0.16530242 1 0 0.008459 0 3.745635 0 0 -0.024615 0 4.012189 0 0 -0.022554 0 4.032617 0 0 0.000702 -0.026004 0 3.998404 0
83
+ C C35 1 0.21066092 0.88548984 0.83469957 1 0 0.008338 0 3.745638 0 0 -0.02476 0 4.012219 0 0 -0.022701 0 4.032648 0 0 0.000625 -0.026135 0 3.998421 0
84
+ C C36 1 0.62396809 0.94915488 0.83487003 1 0 0.007035 0 3.752766 0 0 -0.026682 0 4.0196 0 0 -0.024618 0 4.040024 0 0 0.000358 -0.028064 0 4.005826 0
85
+ C C37 1 0.83977783 0.22583791 0.16047626 1 0 0.173484 0 3.628421 0 0 0.113256 0 3.89163 0 0 0.127443 0 3.903163 0 0 0.146979 0.104142 0 3.883455 0
86
+ C C38 1 0.32093062 0.93507055 0.16080659 1 0 0.172595 0 3.626788 0 0 0.112871 0 3.889993 0 0 0.127022 0 3.901562 0 0 0.14776 0.103799 0 3.881785 0
87
+ C C39 1 0.06492622 0.67907052 0.83919608 1 0 0.17263 0 3.626932 0 0 0.112869 0 3.890149 0 0 0.127029 0 3.901713 0 0 0.147728 0.103794 0 3.881955 0
88
+ C C40 1 0.77416103 0.16022006 0.83952080 1 0 0.173516 0 3.6284 0 0 0.113249 0 3.891595 0 0 0.127441 0 3.903132 0 0 0.146976 0.104133 0 3.883414 0
89
+ C C41 1 0.98828311 0.46488545 0.23650255 1 0 -0.067595 0 3.671582 0 0 -0.107887 0 3.931821 0 0 -0.105997 0 3.949496 0 0 -0.002827 -0.109083 0 3.919879 0
90
+ C C42 1 0.24825788 0.77215580 0.23685652 1 0 -0.069427 0 3.669565 0 0 -0.109543 0 3.930034 0 0 -0.107691 0 3.947701 0 0 -0.002917 -0.110692 0 3.918091 0
91
+ C C43 1 0.22783720 0.75174339 0.76314880 1 0 -0.069209 0 3.66987 0 0 -0.109313 0 3.930287 0 0 -0.107459 0 3.947957 0 0 -0.002793 -0.110467 0 3.918343 0
92
+ C C44 1 0.53511626 0.01171622 0.76349653 1 0 -0.067632 0 3.671677 0 0 -0.107933 0 3.931902 0 0 -0.106036 0 3.949581 0 0 -0.002814 -0.109139 0 3.919963 0
93
+ C C45 1 0.75353997 0.40785639 0.29536347 1 0 0.204632 0 3.760483 0 0 0.198008 0 4.000674 0 0 0.205734 0 4.022267 0 0 0.108495 0.192865 0 3.986051 0
94
+ C C46 1 0.54183572 0.88806454 0.29579278 1 0 0.202097 0 3.760926 0 0 0.196156 0 4.000941 0 0 0.203801 0 4.022617 0 0 0.107729 0.191087 0 3.986241 0
95
+ C C47 1 0.11193193 0.45816198 0.70420717 1 0 0.201987 0 3.760632 0 0 0.196007 0 4.000693 0 0 0.203654 0 4.022371 0 0 0.107642 0.190943 0 3.985988 0
96
+ C C48 1 0.59214368 0.24645551 0.70463229 1 0 0.204731 0 3.760665 0 0 0.19807 0 4.000845 0 0 0.205814 0 4.022419 0 0 0.108548 0.192924 0 3.986224 0
97
+ C C49 1 0.82893015 0.49437738 0.39050542 1 0 -0.144434 0 3.700966 0 0 -0.16502 0 3.953761 0 0 -0.170251 0 3.973324 0 0 -0.085609 -0.161602 0 3.940599 0
98
+ C C50 1 0.56176510 0.89644281 0.39092775 1 0 -0.144824 0 3.700031 0 0 -0.165766 0 3.953358 0 0 -0.170951 0 3.972947 0 0 -0.086331 -0.162379 0 3.940219 0
99
+ C C51 1 0.10354732 0.43823444 0.60907151 1 0 -0.144802 0 3.700084 0 0 -0.165742 0 3.95342 0 0 -0.170932 0 3.97301 0 0 -0.086272 -0.162349 0 3.940271 0
100
+ C C52 1 0.50562163 0.17106437 0.60949135 1 0 -0.144622 0 3.701074 0 0 -0.165163 0 3.953915 0 0 -0.170384 0 3.973477 0 0 -0.085663 -0.161755 0 3.940767 0
101
+ C C53 1 0.73329461 0.53771611 0.45304650 1 0 -0.041611 0 3.765646 0 0 -0.066067 0 4.014344 0 0 -0.064437 0 4.034983 0 0 -0.077961 -0.066824 0 4.000145 0
102
+ C C54 1 0.72001608 0.91524288 0.45334786 1 0 -0.043606 0 3.762135 0 0 -0.06737 0 4.011388 0 0 -0.065741 0 4.032006 0 0 -0.078429 -0.068131 0 3.997211 0
103
+ C C55 1 0.08474900 0.27998105 0.54665055 1 0 -0.043572 0 3.762123 0 0 -0.067374 0 4.01135 0 0 -0.065752 0 4.031975 0 0 -0.07847 -0.06814 0 3.997169 0
104
+ C C56 1 0.46228668 0.26670801 0.54695282 1 0 -0.041546 0 3.76546 0 0 -0.066031 0 4.014125 0 0 -0.064403 0 4.034763 0 0 -0.077952 -0.066779 0 3.999918 0
105
+ C C57 1 0.56353857 0.49254261 0.41995672 1 0 -0.13479 0 3.777884 0 0 -0.10935 0 4.023611 0 0 -0.117817 0 4.048183 0 0 -0.028305 -0.103757 0 4.007009 0
106
+ C C58 1 0.85658867 0.92720663 0.42013417 1 0 -0.134603 0 3.777086 0 0 -0.110978 0 4.025261 0 0 -0.119456 0 4.049869 0 0 -0.02909 -0.105369 0 4.008634 0
107
+ C C59 1 0.07278663 0.14340419 0.57986502 1 0 -0.13467 0 3.777219 0 0 -0.110986 0 4.025318 0 0 -0.119461 0 4.049925 0 0 -0.029101 -0.105384 0 4.008704 0
108
+ C C60 1 0.50746342 0.43645961 0.58004251 1 0 -0.13484 0 3.777871 0 0 -0.109337 0 4.023535 0 0 -0.117802 0 4.048101 0 0 -0.028229 -0.103746 0 4.006926 0
109
+ C C61 1 0.48852046 0.40229485 0.32571611 1 0 -0.049016 0 3.742987 0 0 -0.071197 0 3.987047 0 0 -0.069366 0 4.007162 0 0 -0.080158 -0.072155 0 3.973357 0
110
+ C C62 1 0.83718264 0.92348525 0.32591318 1 0 -0.046849 0 3.744445 0 0 -0.068244 0 3.988957 0 0 -0.066395 0 4.009066 0 0 -0.079653 -0.069182 0 3.975278 0
111
+ C C63 1 0.07651267 0.16281341 0.67408525 1 0 -0.046879 0 3.744759 0 0 -0.068301 0 3.989264 0 0 -0.066455 0 4.009379 0 0 -0.079676 -0.069254 0 3.97558 0
112
+ C C64 1 0.59770599 0.51148277 0.67428439 1 0 -0.048971 0 3.742863 0 0 -0.07119 0 3.986901 0 0 -0.06936 0 4.007017 0 0 -0.080168 -0.072133 0 3.97322 0
113
+ C C65 1 0.58372496 0.36074326 0.26226626 1 0 -0.142616 0 3.683638 0 0 -0.161409 0 3.9337 0 0 -0.167647 0 3.954469 0 0 -0.084033 -0.157384 0 3.919894 0
114
+ C C66 1 0.67847294 0.90197663 0.26259979 1 0 -0.142762 0 3.68293 0 0 -0.161901 0 3.932415 0 0 -0.16809 0 3.953241 0 0 -0.083548 -0.15788 0 3.918561 0
115
+ C C67 1 0.09802299 0.32151761 0.73739751 1 0 -0.142679 0 3.682823 0 0 -0.16182 0 3.932347 0 0 -0.168024 0 3.953161 0 0 -0.083489 -0.157807 0 3.918508 0
116
+ C C68 1 0.63925408 0.41626844 0.73773147 1 0 -0.142682 0 3.683675 0 0 -0.161491 0 3.933774 0 0 -0.167732 0 3.95454 0 0 -0.084066 -0.157465 0 3.919966 0
117
+ C C69 1 0.25815405 0.25801790 0.99981491 1 0 0.618355 0 3.981236 0 0 0.57276 0 4.274231 0 0 0.606661 0 4.265118 0 0 0.183707 0.549795 0 4.279511 0
118
+ C C70 1 0.74198317 0.74184802 0.00018486 1 0 0.618283 0 3.981456 0 0 0.57268 0 4.274439 0 0 0.606596 0 4.265332 0 0 0.183699 0.549725 0 4.27971 0
119
+ C C71 1 0.38325075 0.38301974 0.99985318 1 0 -0.064694 0 3.772895 0 0 -0.040174 0 4.002331 0 0 -0.045536 0 4.022615 0 0 -0.025925 -0.036775 0 3.988722 0
120
+ C C72 1 0.61698252 0.61675349 0.00014775 1 0 -0.064792 0 3.77302 0 0 -0.040219 0 4.002387 0 0 -0.045637 0 4.022744 0 0 -0.025972 -0.036824 0 3.988779 0
121
+ C C73 1 0.33897805 0.54417800 0.99898308 1 0 -0.089637 0 3.755036 0 0 -0.112447 0 4.006432 0 0 -0.113347 0 4.026475 0 0 -0.097389 -0.11174 0 3.992899 0
122
+ C C74 1 0.66033678 0.45465189 0.99914050 1 0 -0.092101 0 3.756489 0 0 -0.114803 0 4.008078 0 0 -0.115667 0 4.028091 0 0 -0.0983 -0.114108 0 3.994581 0
123
+ C C75 1 0.54535353 0.33966549 0.00086177 1 0 -0.092182 0 3.756425 0 0 -0.114882 0 4.008029 0 0 -0.115763 0 4.028023 0 0 -0.098336 -0.114191 0 3.994533 0
124
+ C C76 1 0.45582617 0.66102725 0.00101780 1 0 -0.089568 0 3.755093 0 0 -0.112382 0 4.006469 0 0 -0.113267 0 4.026531 0 0 -0.097338 -0.111678 0 3.992935 0
125
+ S S77 1 0.44238267 0.55762873 0.50000142 1 0 1.068468 0 5.253636 0 0 0.99685 0 5.743104 0 0 1.037074 0 5.729948 0 0 0.471238 0.968468 0 5.752766 0
126
+ S S78 1 0.05791282 0.94208343 0.49999547 1 0 1.066263 0 5.254874 0 0 0.994943 0 5.74538 0 0 1.035205 0 5.732159 0 0 0.470701 0.966561 0 5.755026 0
127
+ N N79 1 0.95804883 0.22740842 0.11913617 1 0 -0.352693 0 3.232612 0 0 -0.278105 0 3.508709 0 0 -0.298854 0 3.526968 0 0 -0.344194 -0.263932 0 3.495841 0
128
+ N N80 1 0.16143218 0.89188881 0.11929921 1 0 -0.351818 0 3.228522 0 0 -0.277745 0 3.504843 0 0 -0.298495 0 3.523103 0 0 -0.344241 -0.263565 0 3.491961 0
129
+ N N81 1 0.10810467 0.83857066 0.88070461 1 0 -0.351854 0 3.228546 0 0 -0.277706 0 3.504834 0 0 -0.298458 0 3.523091 0 0 -0.344202 -0.26353 0 3.491963 0
130
+ N N82 1 0.77258975 0.04194927 0.88086334 1 0 -0.352618 0 3.2326 0 0 -0.278071 0 3.508749 0 0 -0.298821 0 3.527012 0 0 -0.344165 -0.263901 0 3.495883 0
131
+ N N83 1 0.85340518 0.36847054 0.23278734 1 0 -0.097318 0 3.61053 0 0 -0.007436 0 3.820622 0 0 -0.023132 0 3.845645 0 0 -0.228316 0.003046 0 3.803382 0
132
+ N N84 1 0.37942155 0.86499352 0.23323958 1 0 -0.093306 0 3.607256 0 0 -0.004206 0 3.817744 0 0 -0.019829 0 3.842743 0 0 -0.227167 0.006193 0 3.800578 0
133
+ N N85 1 0.13500079 0.62057864 0.76676183 1 0 -0.093292 0 3.607226 0 0 -0.004139 0 3.817656 0 0 -0.01977 0 3.842666 0 0 -0.227082 0.006258 0 3.80049 0
134
+ N N86 1 0.63152909 0.14658966 0.76720946 1 0 -0.097443 0 3.610727 0 0 -0.007456 0 3.820728 0 0 -0.023177 0 3.845776 0 0 -0.228342 0.003046 0 3.803463 0
135
+ O O87 1 0.49103563 0.72995134 0.55356968 1 0 -0.584506 0 1.942924 0 0 -0.542608 0 2.192344 0 0 -0.562276 0 2.181648 0 0 -0.314514 -0.528603 0 2.199229 0
136
+ O O88 1 0.06304904 0.82353303 0.55374060 1 0 -0.584802 0 1.942158 0 0 -0.542349 0 2.191275 0 0 -0.562014 0 2.180574 0 0 -0.314637 -0.528388 0 2.198229 0
137
+ O O89 1 0.17645332 0.93692526 0.44626434 1 0 -0.584686 0 1.942832 0 0 -0.54226 0 2.191964 0 0 -0.561922 0 2.181263 0 0 -0.314522 -0.5283 0 2.198912 0
138
+ O O90 1 0.27005368 0.50897020 0.44643339 1 0 -0.584549 0 1.942513 0 0 -0.54265 0 2.191931 0 0 -0.562311 0 2.181225 0 0 -0.314579 -0.52865 0 2.198829 0
139
+ O O91 1 0.30754141 0.16005172 0.05046834 1 0 -0.651512 0 1.934864 0 0 -0.594937 0 2.168745 0 0 -0.62074 0 2.158923 0 0 -0.33733 -0.57656 0 2.174678 0
140
+ O O92 1 0.74312334 0.89042115 0.05081939 1 0 -0.651655 0 1.935084 0 0 -0.595632 0 2.169526 0 0 -0.621411 0 2.159725 0 0 -0.337977 -0.577273 0 2.175445 0
141
+ O O93 1 0.10958499 0.25687848 0.94917860 1 0 -0.651718 0 1.935014 0 0 -0.59568 0 2.16944 0 0 -0.621461 0 2.159644 0 0 -0.337969 -0.577321 0 2.175364 0
142
+ O O94 1 0.83994877 0.69246058 0.94953252 1 0 -0.651462 0 1.934943 0 0 -0.594885 0 2.16883 0 0 -0.620687 0 2.159001 0 0 -0.3373 -0.576517 0 2.174765 0
qmof_database/relaxed_structures/qmof-510e27f.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH18C23(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.98788317
5
+ _cell_length_b 10.04191436
6
+ _cell_length_c 12.80316712
7
+ _cell_angle_alpha 96.38803911
8
+ _cell_angle_beta 99.55661673
9
+ _cell_angle_gamma 92.75099772
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH18C23(N2O3)2
12
+ _chemical_formula_sum 'Ni2 H36 C46 N8 O12'
13
+ _cell_volume 1004.13065295
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Ni Ni0 1 0.99440368 0.30350260 0.89718211 1 1.191775 -1.582617 0.657004 0.811084 -1.778109 2.449776 -1.567
35
+ Ni Ni1 1 0.00559877 0.69649669 0.10281939 1 1.191757 -1.582618 0.656973 0.810998 -1.778113 2.44989 -1.567
36
+ H H2 1 0.00136443 0.80550675 0.36459747 1 0.637124 -0.000181 0.313144 0.376304 -0.000198 0.940747 0.0
37
+ H H3 1 0.99863194 0.19449553 0.63540129 1 0.637138 -0.000181 0.313162 0.376317 -0.000198 0.940702 0.0
38
+ H H4 1 0.57920160 0.40430087 0.15704902 1 0.105043 -0.000707 0.123138 0.128004 -0.000303 1.009447 0.0
39
+ H H5 1 0.42080747 0.59570146 0.84295112 1 0.105144 -0.000708 0.123159 0.127949 -0.000303 1.009448 0.0
40
+ H H6 1 0.33432424 0.49339443 0.00435133 1 0.145376 -0.000811 0.117085 0.115942 -0.000216 1.047253 -0.001
41
+ H H7 1 0.66568100 0.50660788 0.99564996 1 0.145419 -0.000811 0.117076 0.115902 -0.000216 1.047237 -0.001
42
+ H H8 1 0.19983283 0.09034523 0.03722855 1 0.192394 -0.000637 0.132562 0.110639 -0.000215 1.040729 0.0
43
+ H H9 1 0.80016868 0.90965807 0.96277320 1 0.192344 -0.000637 0.132597 0.110703 -0.000215 1.040853 0.0
44
+ H H10 1 0.62511980 0.13726664 0.19875631 1 0.095825 -7.6e-05 0.107394 0.092887 0.0 1.016182 0.0
45
+ H H11 1 0.37488432 0.86273767 0.80124659 1 0.095851 -7.6e-05 0.107409 0.092935 0.0 1.016142 0.0
46
+ H H12 1 0.43053794 0.03783858 0.17571070 1 0.065752 -3.5e-05 0.114725 0.100544 1.2e-05 0.995752 0.0
47
+ H H13 1 0.56946470 0.96216272 0.82428943 1 0.065688 -3.5e-05 0.114708 0.100521 1.2e-05 0.995784 0.0
48
+ H H14 1 0.29710013 0.35151624 0.25756683 1 0.063144 4.8e-05 0.098087 0.093 8.1e-05 1.054403 0.0
49
+ H H15 1 0.70290027 0.64848906 0.74243420 1 0.063181 4.8e-05 0.098106 0.093002 8.1e-05 1.054387 0.0
50
+ H H16 1 0.26554019 0.44269145 0.43975963 1 0.088023 -8e-06 0.102817 0.117479 -7e-06 1.034278 0.0
51
+ H H17 1 0.73445505 0.55731283 0.56024075 1 0.088192 -8e-06 0.102818 0.117491 -7e-06 1.034231 0.0
52
+ H H18 1 0.57403362 0.13947246 0.56780303 1 0.082265 3.5e-05 0.099475 0.098176 5.2e-05 1.026233 0.0
53
+ H H19 1 0.42596156 0.86053082 0.43219648 1 0.082238 3.5e-05 0.099483 0.098139 5.2e-05 1.026224 0.0
54
+ H H20 1 0.60867933 0.04987416 0.38623924 1 0.038303 0.0 0.09973 0.102518 1e-06 1.010311 0.0
55
+ H H21 1 0.39131709 0.95012911 0.61376274 1 0.038225 0.0 0.09971 0.102441 1e-06 1.010359 0.0
56
+ H H22 1 0.40435396 0.47100205 0.62858298 1 0.091401 7.7e-05 0.111979 0.098365 6.9e-05 0.995232 0.0
57
+ H H23 1 0.59564843 0.52899722 0.37142476 1 0.091423 7.7e-05 0.111935 0.098351 6.9e-05 0.995251 0.0
58
+ H H24 1 0.26537991 0.33296293 0.63942982 1 0.080244 -0.000244 0.121278 0.115196 -0.000101 0.976 0.0
59
+ H H25 1 0.73461740 0.66703632 0.36057659 1 0.080322 -0.000243 0.121274 0.115153 -0.000101 0.97595 0.0
60
+ H H26 1 0.75638319 0.39382688 0.68195651 1 0.180029 -0.000574 0.134586 0.112475 -0.0001 1.032472 0.0
61
+ H H27 1 0.24361672 0.60617239 0.31804550 1 0.179987 -0.000574 0.134607 0.112453 -0.000101 1.032468 0.0
62
+ H H28 1 0.63643495 0.19467099 0.93557326 1 0.10119 -0.000933 0.116552 0.112884 -0.000285 1.007823 -0.001
63
+ H H29 1 0.36357062 0.80531927 0.06442544 1 0.101272 -0.000933 0.116555 0.112845 -0.000285 1.007829 -0.001
64
+ H H30 1 0.33447727 0.22460453 0.79583907 1 0.161192 -0.000763 0.118804 0.130152 -0.000211 1.052277 -0.001
65
+ H H31 1 0.66552556 0.77538371 0.20416228 1 0.160987 -0.000763 0.118829 0.130183 -0.000211 1.052166 -0.001
66
+ H H32 1 0.05350272 0.84973399 0.91849077 1 0.117192 -9.4e-05 0.110786 0.116818 0.000103 1.051941 0.0
67
+ H H33 1 0.94649741 0.15026730 0.08150519 1 0.11721 -9.4e-05 0.110795 0.11683 0.000103 1.051953 0.0
68
+ H H34 1 0.08544507 0.55658712 0.65149598 1 0.116881 -0.000378 0.109091 0.116842 -0.00027 1.033224 0.0
69
+ H H35 1 0.91455075 0.44340812 0.34850211 1 0.116922 -0.000378 0.109119 0.116845 -0.00027 1.033254 0.0
70
+ H H36 1 0.02654356 0.97045799 0.60391314 1 0.126643 -0.000251 0.110219 0.120174 -0.00017 1.046203 0.0
71
+ H H37 1 0.97345261 0.02954128 0.39608221 1 0.126715 -0.000252 0.110204 0.120126 -0.00017 1.046201 0.0
72
+ C C38 1 0.46580042 0.35333455 0.10793158 1 0.291773 -0.002389 -0.001782 -0.113443 -0.001306 3.921106 -0.002
73
+ C C39 1 0.53420482 0.64666776 0.89206971 1 0.291777 -0.002389 -0.00183 -0.113433 -0.001306 3.921099 -0.002
74
+ C C40 1 0.34514194 0.39545764 0.03144158 1 0.413108 0.001142 0.00095 -0.019818 0.001772 3.981329 0.001
75
+ C C41 1 0.65486221 0.60454667 0.96855821 1 0.413157 0.001142 0.000862 -0.019867 0.001772 3.981427 0.001
76
+ C C42 1 0.26967155 0.18744162 0.04490114 1 0.939405 0.002447 0.136163 0.085261 0.003014 3.889303 0.001
77
+ C C43 1 0.73033131 0.81256269 0.95510084 1 0.939328 0.002447 0.136086 0.085091 0.003014 3.889436 0.001
78
+ C C44 1 0.48770134 0.14104893 0.19829340 1 0.304876 -0.001004 -0.044357 -0.103158 -0.000616 3.889797 -0.001
79
+ C C45 1 0.51230273 0.85895438 0.80170706 1 0.304761 -0.001005 -0.044335 -0.103249 -0.000616 3.88978 -0.001
80
+ C C46 1 0.45713329 0.19505496 0.30845439 1 -0.055079 -0.000103 -0.016398 0.082856 -4.7e-05 3.970515 0.0
81
+ C C47 1 0.54287468 0.80494937 0.69154502 1 -0.055566 -0.000103 -0.016457 0.082856 -4.7e-05 3.970528 0.0
82
+ C C48 1 0.35907368 0.30451714 0.32503950 1 0.037509 4.7e-05 -0.098038 -0.138657 7.7e-05 4.015928 0.0
83
+ C C49 1 0.64092640 0.69548415 0.67496114 1 0.037808 4.7e-05 -0.098034 -0.13862 7.7e-05 4.015991 0.0
84
+ C C50 1 0.34097346 0.35625961 0.42784294 1 -0.090043 -0.000121 -0.096007 -0.140046 -6.6e-05 3.983077 0.0
85
+ C C51 1 0.65902163 0.64374266 0.57215725 1 -0.090376 -0.000121 -0.09604 -0.140148 -6.6e-05 3.983014 0.0
86
+ C C52 1 0.41829288 0.29864722 0.51648732 1 -0.045933 0.000163 -0.015252 0.088395 0.000195 3.975232 0.0
87
+ C C53 1 0.58170221 0.70135504 0.48351287 1 -0.045764 0.000163 -0.015239 0.088382 0.000195 3.975279 0.0
88
+ C C54 1 0.51219304 0.18645043 0.50010225 1 -0.096298 -0.000126 -0.095572 -0.132745 -5e-05 3.995182 0.0
89
+ C C55 1 0.48780570 0.81354984 0.49989815 1 -0.096317 -0.000126 -0.095561 -0.132674 -5e-05 3.995152 0.0
90
+ C C56 1 0.53153482 0.13549048 0.39717340 1 0.009768 1.8e-05 -0.096724 -0.135401 2.9e-05 3.996069 0.0
91
+ C C57 1 0.46846168 0.86451380 0.60282868 1 0.010041 1.8e-05 -0.096684 -0.1353 2.9e-05 3.995976 0.0
92
+ C C58 1 0.39365444 0.36093814 0.62541867 1 0.303655 -0.001105 -0.042376 -0.107763 -0.000664 3.890109 -0.001
93
+ C C59 1 0.60634291 0.63906112 0.37458462 1 0.303628 -0.001105 -0.04225 -0.107612 -0.000664 3.889948 -0.001
94
+ C C60 1 0.68413660 0.34575760 0.73377204 1 0.944055 0.003848 0.138367 0.083846 0.004738 3.891169 0.002
95
+ C C61 1 0.31586316 0.65423967 0.26622899 1 0.94403 0.003848 0.13835 0.083795 0.004738 3.891199 0.002
96
+ C C62 1 0.61578395 0.23875610 0.86146551 1 0.42666 0.000221 -0.008237 -0.037457 0.000608 4.019815 0.0
97
+ C C63 1 0.38422169 0.76123516 0.13853407 1 0.426787 0.000221 -0.008244 -0.037432 0.000608 4.019877 0.0
98
+ C C64 1 0.46664142 0.25294759 0.79402900 1 0.269587 -0.003216 -0.004024 -0.113603 -0.001723 3.909479 -0.002
99
+ C C65 1 0.53336145 0.74704066 0.20597001 1 0.269644 -0.003216 -0.00401 -0.113644 -0.001723 3.909521 -0.002
100
+ C C66 1 0.03567666 0.92548108 0.76594580 1 -0.042836 -0.004953 -0.019934 -0.038154 -0.003083 3.997921 -0.004
101
+ C C67 1 0.96432084 0.07451920 0.23405135 1 -0.042266 -0.004952 -0.01993 -0.038127 -0.003083 3.998076 -0.004
102
+ C C68 1 0.05407284 0.82487717 0.83364529 1 -0.033338 -0.000871 -0.073003 -0.108267 -0.000125 3.92538 -0.001
103
+ C C69 1 0.94592839 0.17512212 0.16635218 1 -0.033495 -0.00087 -0.072986 -0.108192 -0.000125 3.925372 -0.001
104
+ C C70 1 0.07217967 0.69201769 0.79326105 1 -0.003125 -0.008935 -0.019263 -0.04564 -0.005183 3.971021 -0.007
105
+ C C71 1 0.92781518 0.30798157 0.20673807 1 -0.003106 -0.008933 -0.019296 -0.045767 -0.005182 3.971073 -0.007
106
+ C C72 1 0.07683324 0.66027044 0.68451729 1 -0.056769 -0.000176 -0.065753 -0.090772 0.00014 3.89396 0.0
107
+ C C73 1 0.92315893 0.33972680 0.31547979 1 -0.056209 -0.000175 -0.065801 -0.090762 0.000141 3.893921 0.0
108
+ C C74 1 0.06198321 0.76125305 0.61693710 1 -0.021547 -0.000502 -0.015486 -0.046348 -0.000165 3.992496 0.0
109
+ C C75 1 0.93801037 0.23874620 0.38306188 1 -0.022138 -0.000502 -0.015521 -0.046361 -0.000165 3.992632 0.0
110
+ C C76 1 0.04088087 0.89354567 0.65752753 1 -0.018132 -0.000489 -0.07272 -0.100168 -7.6e-05 3.90478 0.0
111
+ C C77 1 0.95911026 0.10645458 0.34247049 1 -0.018642 -0.000489 -0.072663 -0.100131 -7.5e-05 3.904802 0.0
112
+ C C78 1 0.00937467 0.06450541 0.81183446 1 1.547411 0.003506 0.205473 0.555476 0.005262 4.170848 0.005
113
+ C C79 1 0.99062919 0.93549490 0.18816259 1 1.547547 0.003506 0.205356 0.555319 0.005261 4.17112 0.005
114
+ C C80 1 0.07693209 0.58607162 0.86839575 1 1.575511 -0.00543 0.212862 0.578191 -0.00408 4.193023 -0.006
115
+ C C81 1 0.92306665 0.41392865 0.13160466 1 1.575354 -0.005429 0.212978 0.578456 -0.004079 4.19263 -0.006
116
+ C C82 1 0.06192455 0.72596592 0.50058418 1 1.53092 -0.000245 0.234285 0.577719 -0.000121 4.124788 0.0
117
+ C C83 1 0.93807612 0.27402633 0.49941260 1 1.530644 -0.000245 0.23427 0.57756 -0.000121 4.124663 0.0
118
+ N N84 1 0.22376268 0.29125690 0.99236732 1 -1.212243 -0.054065 -0.356026 -0.299232 -0.031105 3.60848 -0.048
119
+ N N85 1 0.77624128 0.70874541 0.00763461 1 -1.212357 -0.054064 -0.355939 -0.29912 -0.031106 3.608464 -0.048
120
+ N N86 1 0.41637079 0.22116364 0.11564739 1 -1.236077 -0.001356 -0.249542 0.035521 -0.000296 3.783597 -0.001
121
+ N N87 1 0.58363328 0.77883967 0.88435229 1 -1.236057 -0.001355 -0.24949 0.035683 -0.000296 3.783413 -0.001
122
+ N N88 1 0.51197242 0.32105304 0.71383688 1 -1.238311 -0.00152 -0.246104 0.042549 -0.000465 3.790302 -0.001
123
+ N N89 1 0.48802835 0.67894121 0.28616556 1 -1.238314 -0.00152 -0.246134 0.042592 -0.000465 3.79027 -0.001
124
+ N N90 1 0.74959260 0.29671630 0.82286490 1 -1.195618 -0.064294 -0.357239 -0.277991 -0.03708 3.632883 -0.056
125
+ N N91 1 0.25041202 0.70327797 0.17713483 1 -1.195482 -0.064295 -0.357285 -0.277972 -0.037079 3.632982 -0.056
126
+ O O92 1 0.00654593 0.82502862 0.44393464 1 -1.15639 -0.000786 -0.332388 -0.493042 -0.000384 2.348492 0.0
127
+ O O93 1 0.99344748 0.17496862 0.55606571 1 -1.156414 -0.000786 -0.332388 -0.492971 -0.000383 2.348498 0.0
128
+ O O94 1 0.10485163 0.61854665 0.46103946 1 -1.161079 -0.000153 -0.27853 -0.488892 -4.8e-05 2.194801 0.0
129
+ O O95 1 0.89514090 0.38145561 0.53896124 1 -1.160761 -0.000153 -0.278543 -0.488852 -4.8e-05 2.194407 0.0
130
+ O O96 1 0.05730499 0.46394032 0.82539773 1 -1.135871 -0.09301 -0.309301 -0.531095 -0.050828 2.340821 -0.085
131
+ O O97 1 0.94269263 0.53606195 0.17460351 1 -1.135738 -0.093014 -0.309286 -0.531125 -0.05083 2.340587 -0.085
132
+ O O98 1 0.10227800 0.62440248 0.96744272 1 -1.169889 -0.03539 -0.31413 -0.569416 -0.019454 2.451099 -0.03
133
+ O O99 1 0.89772234 0.37560182 0.03255744 1 -1.169881 -0.035387 -0.314249 -0.569636 -0.019453 2.451109 -0.03
134
+ O O100 1 0.04914907 0.16656112 0.76557144 1 -1.161539 -0.077477 -0.304973 -0.553185 -0.042571 2.297322 -0.07
135
+ O O101 1 0.95085851 0.83343820 0.23442592 1 -1.16157 -0.077478 -0.304966 -0.553138 -0.042571 2.297493 -0.07
136
+ O O102 1 0.95260739 0.08177483 0.89892177 1 -1.143927 -0.06553 -0.293393 -0.514958 -0.036431 2.246229 -0.059
137
+ O O103 1 0.04739781 0.91822648 0.10107630 1 -1.144057 -0.065524 -0.293266 -0.514827 -0.036428 2.246313 -0.059
qmof_database/relaxed_structures/qmof-534ec49.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH8C12S2N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.57151711
5
+ _cell_length_b 13.89839300
6
+ _cell_length_c 13.89841711
7
+ _cell_angle_alpha 70.88506042
8
+ _cell_angle_beta 86.09770072
9
+ _cell_angle_gamma 86.09871604
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH8C12S2N2O5
12
+ _chemical_formula_sum 'Mn4 H32 C48 S8 N8 O20'
13
+ _cell_volume 1740.84313385
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.99999005 0.00000573 0.99999855 1 1.555327 4.537585 0.614993 1.078832 4.658679 2.276601 4.474
35
+ Mn Mn1 1 0.50000458 0.00000042 0.99999936 1 1.555328 4.537601 0.615054 1.078994 4.658669 2.276474 4.474
36
+ Mn Mn2 1 0.24999131 0.16725842 0.83275061 1 1.547349 4.535506 0.605027 1.106518 4.650983 2.245785 4.472
37
+ Mn Mn3 1 0.74999935 0.83275074 0.16724717 1 1.547446 4.535495 0.605037 1.106373 4.650997 2.245908 4.472
38
+ H H4 1 0.66973076 0.22005661 0.89028767 1 0.14776 0.000278 0.124384 0.103588 -0.000713 1.032253 0.0
39
+ H H5 1 0.80796193 0.57470562 0.73287730 1 0.120826 0.00015 0.087988 0.090733 8.7e-05 1.096873 0.0
40
+ H H6 1 0.99332420 0.43695633 0.79878108 1 0.09982 0.000263 0.103723 0.10183 -0.000126 1.017466 0.0
41
+ H H7 1 0.58834371 0.72875803 0.97198098 1 0.117293 7.4e-05 0.115364 0.084648 -0.000578 0.99649 0.0
42
+ H H8 1 0.82770365 0.94023256 0.73152741 1 0.116528 0.000229 0.111279 0.109726 -3e-05 1.010598 0.0
43
+ H H9 1 0.75109040 0.85563294 0.61135008 1 0.107242 0.000178 0.100822 0.115478 7.3e-05 1.00744 0.0
44
+ H H10 1 0.06215544 0.19154232 0.66387295 1 0.637841 0.001804 0.276532 0.336278 0.001047 1.02772 0.002
45
+ H H11 1 0.22849639 0.17796826 0.64338268 1 0.603516 0.001608 0.314419 0.390134 0.00066 0.903934 0.001
46
+ H H12 1 0.83023479 0.10971442 0.77994053 1 0.148034 0.000278 0.124333 0.103626 -0.000713 1.032267 0.0
47
+ H H13 1 0.69203795 0.26713526 0.42528260 1 0.120925 0.00015 0.087907 0.090623 8.7e-05 1.096764 0.0
48
+ H H14 1 0.50665852 0.20123169 0.56302597 1 0.099773 0.000263 0.103749 0.101779 -0.000125 1.017548 0.0
49
+ H H15 1 0.91166474 0.02802073 0.27124348 1 0.117455 7.4e-05 0.115368 0.084685 -0.000578 0.996578 0.0
50
+ H H16 1 0.67230537 0.26847129 0.05976809 1 0.116591 0.000229 0.111283 0.109688 -3e-05 1.01063 0.0
51
+ H H17 1 0.74890613 0.38864958 0.14437334 1 0.107239 0.000178 0.100813 0.115457 7.3e-05 1.007436 0.0
52
+ H H18 1 0.43784577 0.33613771 0.80846323 1 0.638116 0.001802 0.276496 0.336236 0.001046 1.027783 0.002
53
+ H H19 1 0.27149381 0.35664037 0.82203547 1 0.603342 0.001607 0.314601 0.390572 0.000659 0.903618 0.001
54
+ H H20 1 0.33025921 0.77994499 0.10972489 1 0.148147 0.000278 0.124377 0.103576 -0.000713 1.032319 0.0
55
+ H H21 1 0.19202942 0.42529138 0.26713097 1 0.120793 0.00015 0.08799 0.090757 8.7e-05 1.096723 0.0
56
+ H H22 1 0.00666602 0.56304219 0.20122530 1 0.09996 0.000263 0.103727 0.101846 -0.000126 1.017422 0.0
57
+ H H23 1 0.41167017 0.27123050 0.02802624 1 0.11742 7.4e-05 0.115395 0.084683 -0.000578 0.996562 0.0
58
+ H H24 1 0.17230181 0.05975749 0.26847248 1 0.116484 0.000229 0.11131 0.109843 -3e-05 1.010446 0.0
59
+ H H25 1 0.24890849 0.14436170 0.38865001 1 0.107203 0.000178 0.100829 0.115478 7.3e-05 1.007448 0.0
60
+ H H26 1 0.93784007 0.80845688 0.33612002 1 0.637778 0.001808 0.276478 0.336253 0.001049 1.02776 0.002
61
+ H H27 1 0.77149899 0.82201718 0.35660406 1 0.603744 0.001608 0.314399 0.390144 0.00066 0.903927 0.001
62
+ H H28 1 0.16976925 0.89028173 0.22005739 1 0.147814 0.000278 0.1243 0.103518 -0.000713 1.032295 0.0
63
+ H H29 1 0.30797023 0.73286164 0.57471490 1 0.120994 0.00015 0.087928 0.090663 8.7e-05 1.096802 0.0
64
+ H H30 1 0.49334750 0.79876673 0.43696824 1 0.099957 0.000264 0.103775 0.101868 -0.000125 1.017407 0.0
65
+ H H31 1 0.08833082 0.97197624 0.72876245 1 0.117342 7.4e-05 0.115353 0.08467 -0.000578 0.996566 0.0
66
+ H H32 1 0.32768987 0.73153028 0.94024065 1 0.116508 0.000229 0.111316 0.109808 -3e-05 1.010437 0.0
67
+ H H33 1 0.25108808 0.61135125 0.85563857 1 0.107274 0.000178 0.100855 0.115495 7.3e-05 1.007401 0.0
68
+ H H34 1 0.56215684 0.66386381 0.19154017 1 0.638324 0.001802 0.276519 0.336218 0.001047 1.027797 0.002
69
+ H H35 1 0.72850877 0.64336117 0.17797224 1 0.603436 0.001607 0.314594 0.390484 0.000659 0.90361 0.001
70
+ C C36 1 0.95375998 0.23330264 0.88489182 1 1.588132 0.02276 0.226687 0.601654 0.022343 4.18719 0.019
71
+ C C37 1 0.84552841 0.31818320 0.84945044 1 -0.025523 0.002125 -0.019317 -0.098232 0.000955 3.974467 0.001
72
+ C C38 1 0.70337047 0.29792280 0.85586050 1 0.510134 0.005036 0.05835 0.090085 0.00377 3.906225 0.003
73
+ C C39 1 0.64198566 0.46758809 0.77505011 1 0.381865 0.004409 0.120623 0.206202 0.003618 4.01649 0.003
74
+ C C40 1 0.78080758 0.49567935 0.76768579 1 0.047381 -0.000872 -0.096804 -0.177332 -0.000877 3.993433 -0.001
75
+ C C41 1 0.88326976 0.41930910 0.80475346 1 -0.057936 0.005004 -0.060806 -0.01981 0.003648 3.936408 0.003
76
+ C C42 1 0.63256737 0.74565827 0.73248329 1 0.454013 0.007665 0.112978 0.19346 0.006229 4.059775 0.005
77
+ C C43 1 0.62675330 0.75776694 0.89244842 1 0.505681 0.00636 0.058262 0.105984 0.004691 3.933276 0.004
78
+ C C44 1 0.71268425 0.84116661 0.86090185 1 0.045889 0.001523 -0.012656 -0.086041 -0.000168 3.949528 0.0
79
+ C C45 1 0.75871722 0.87679701 0.75813805 1 -0.059198 0.008681 -0.060338 -0.019862 0.006377 3.933467 0.005
80
+ C C46 1 0.71625343 0.82996057 0.69162413 1 -0.056291 -0.001994 -0.095593 -0.17897 -0.002053 3.976717 -0.002
81
+ C C47 1 0.75691732 0.88812031 0.93546322 1 1.574033 0.037203 0.234279 0.609275 0.035311 4.158202 0.031
82
+ C C48 1 0.54620144 0.11513268 0.76668744 1 1.587455 0.022773 0.226569 0.601351 0.022348 4.187495 0.019
83
+ C C49 1 0.65443581 0.15055995 0.68180587 1 -0.026039 0.002124 -0.019324 -0.098236 0.000955 3.974285 0.001
84
+ C C50 1 0.79660209 0.14414035 0.70207395 1 0.510033 0.005037 0.058351 0.089877 0.003771 3.906181 0.003
85
+ C C51 1 0.85799830 0.22495599 0.53241131 1 0.382283 0.004409 0.120494 0.206076 0.003618 4.01661 0.003
86
+ C C52 1 0.71918408 0.23232628 0.50431058 1 0.04747 -0.000873 -0.096793 -0.177267 -0.000878 3.993309 -0.001
87
+ C C53 1 0.61670947 0.19525864 0.58067585 1 -0.058276 0.005007 -0.060738 -0.019614 0.00365 3.936288 0.003
88
+ C C54 1 0.86743478 0.26752097 0.25434402 1 0.45389 0.007664 0.112973 0.193437 0.006228 4.059993 0.005
89
+ C C55 1 0.87325158 0.10755292 0.24223745 1 0.505568 0.006361 0.058217 0.105846 0.004692 3.933446 0.004
90
+ C C56 1 0.78732190 0.13909475 0.15883568 1 0.046191 0.001526 -0.012554 -0.085829 -0.000167 3.949301 0.0
91
+ C C57 1 0.74128618 0.24185829 0.12320860 1 -0.059429 0.008681 -0.060465 -0.020048 0.006376 3.933635 0.005
92
+ C C58 1 0.78374296 0.30837403 0.17004573 1 -0.056379 -0.001993 -0.095519 -0.178822 -0.002052 3.976582 -0.002
93
+ C C59 1 0.74308642 0.06452423 0.11188300 1 1.574021 0.037223 0.234377 0.609407 0.035331 4.157735 0.031
94
+ C C60 1 0.04622131 0.76670579 0.11510518 1 1.586763 0.022774 0.226418 0.601253 0.022346 4.187652 0.019
95
+ C C61 1 0.15446135 0.68182220 0.15055870 1 -0.026108 0.002127 -0.01933 -0.098141 0.000957 3.974242 0.001
96
+ C C62 1 0.29662598 0.70207646 0.14414607 1 0.509813 0.005035 0.058239 0.089839 0.003769 3.906345 0.003
97
+ C C63 1 0.35800039 0.53240970 0.22495957 1 0.382356 0.004406 0.120488 0.206011 0.003616 4.01663 0.003
98
+ C C64 1 0.21918038 0.50432148 0.23232351 1 0.047604 -0.000871 -0.09676 -0.177175 -0.000876 3.99319 -0.001
99
+ C C65 1 0.11671803 0.58069477 0.19525340 1 -0.058114 0.005002 -0.06077 -0.019898 0.003647 3.936498 0.003
100
+ C C66 1 0.36743071 0.25433183 0.26752266 1 0.454492 0.007665 0.11306 0.19348 0.006229 4.060006 0.005
101
+ C C67 1 0.37325198 0.24222542 0.10755647 1 0.505852 0.006359 0.058209 0.105999 0.00469 3.933338 0.004
102
+ C C68 1 0.28732662 0.15882038 0.13910026 1 0.04581 0.001526 -0.012575 -0.086013 -0.000167 3.949537 0.0
103
+ C C69 1 0.24129027 0.12319380 0.24186294 1 -0.06006 0.008683 -0.060448 -0.020062 0.006377 3.933628 0.005
104
+ C C70 1 0.28374877 0.17003102 0.30837826 1 -0.055806 -0.001993 -0.095648 -0.178979 -0.002052 3.976899 -0.002
105
+ C C71 1 0.24308560 0.11187808 0.06452466 1 1.574259 0.03721 0.234365 0.609391 0.035319 4.158032 0.031
106
+ C C72 1 0.45382581 0.88488008 0.23328743 1 1.586833 0.022815 0.226562 0.601278 0.022386 4.187151 0.019
107
+ C C73 1 0.34557632 0.84944222 0.31817964 1 -0.025438 0.002128 -0.019242 -0.09776 0.000958 3.973718 0.001
108
+ C C74 1 0.20340608 0.85585656 0.29792499 1 0.51007 0.005039 0.058381 0.08984 0.003773 3.906129 0.003
109
+ C C75 1 0.14201201 0.77504015 0.46758779 1 0.382526 0.00441 0.120471 0.205932 0.00362 4.0166 0.003
110
+ C C76 1 0.28082921 0.76767289 0.49568523 1 0.04778 -0.000873 -0.096672 -0.176982 -0.000877 3.993168 -0.001
111
+ C C77 1 0.38329755 0.80474128 0.41931279 1 -0.059111 0.005009 -0.060884 -0.020134 0.003651 3.936534 0.003
112
+ C C78 1 0.13256694 0.73247753 0.74566474 1 0.454392 0.007662 0.113028 0.193396 0.006227 4.060032 0.005
113
+ C C79 1 0.12674386 0.89244559 0.75777014 1 0.505996 0.006358 0.058277 0.10603 0.00469 3.93332 0.004
114
+ C C80 1 0.21266713 0.86090533 0.84117527 1 0.046241 0.001528 -0.0125 -0.086015 -0.000164 3.949411 0.0
115
+ C C81 1 0.25870380 0.75814332 0.87680324 1 -0.059869 0.008681 -0.060497 -0.019992 0.006376 3.933451 0.005
116
+ C C82 1 0.21624923 0.69162603 0.82996364 1 -0.056195 -0.001991 -0.095584 -0.178877 -0.002051 3.976728 -0.002
117
+ C C83 1 0.25691145 0.93548646 0.88811757 1 1.57352 0.037223 0.234331 0.609343 0.035326 4.157811 0.031
118
+ S S84 1 0.49806221 0.55446673 0.72920708 1 0.100535 0.003394 0.05014 -0.006623 0.002595 2.824344 0.001
119
+ S S85 1 0.58760640 0.68483789 0.64406174 1 0.036254 0.003354 0.046271 -0.008144 0.002519 2.796789 0.001
120
+ S S86 1 0.00193253 0.27079882 0.44554044 1 0.100235 0.003394 0.05017 -0.006567 0.002596 2.824211 0.001
121
+ S S87 1 0.91239602 0.35594141 0.31516468 1 0.036431 0.003354 0.046299 -0.008146 0.00252 2.796783 0.001
122
+ S S88 1 0.50192910 0.44553103 0.27080022 1 0.100273 0.003392 0.050151 -0.006611 0.002595 2.824307 0.001
123
+ S S89 1 0.41238611 0.31515757 0.35594339 1 0.036019 0.003354 0.046269 -0.00812 0.002519 2.796792 0.001
124
+ S S90 1 0.99807136 0.72919889 0.55446417 1 0.100022 0.003395 0.050166 -0.006545 0.002597 2.824032 0.001
125
+ S S91 1 0.08760787 0.64405631 0.68484065 1 0.036199 0.003353 0.046291 -0.008131 0.002519 2.796704 0.001
126
+ N N92 1 0.60332781 0.37100189 0.81906533 1 -1.253834 0.001688 -0.306348 -0.272497 0.000603 3.371941 0.001
127
+ N N93 1 0.58942826 0.70900943 0.83009672 1 -1.223619 -0.000288 -0.325391 -0.307855 -0.001053 3.375467 -0.001
128
+ N N94 1 0.89664667 0.18093653 0.62899720 1 -1.253856 0.001689 -0.306231 -0.272403 0.000603 3.372039 0.001
129
+ N N95 1 0.91057632 0.16991065 0.29099059 1 -1.223761 -0.000287 -0.325403 -0.307823 -0.001052 3.375596 -0.001
130
+ N N96 1 0.39666041 0.62899437 0.18094691 1 -1.253905 0.001689 -0.306182 -0.272262 0.000603 3.371935 0.001
131
+ N N97 1 0.41057319 0.29097685 0.16991178 1 -1.224036 -0.000286 -0.325459 -0.307939 -0.001052 3.375589 -0.001
132
+ N N98 1 0.10336472 0.81905885 0.37100426 1 -1.253498 0.00169 -0.306254 -0.272343 0.000604 3.372043 0.001
133
+ N N99 1 0.08942331 0.83008785 0.70901754 1 -1.223931 -0.000286 -0.325479 -0.307927 -0.001051 3.375568 -0.001
134
+ O O100 1 0.91020515 0.14336799 0.91906407 1 -1.200928 0.066683 -0.296603 -0.55471 0.047054 2.355385 0.029
135
+ O O101 1 0.08178772 0.25631347 0.87546461 1 -1.200759 0.061308 -0.314603 -0.577796 0.042334 2.288257 0.026
136
+ O O102 1 0.67230995 0.87953409 0.01464317 1 -1.232402 0.097089 -0.310967 -0.63084 0.073042 2.444803 0.035
137
+ O O103 1 0.87187648 0.93132342 0.91777165 1 -1.181422 0.075743 -0.284012 -0.540781 0.055476 2.30749 0.042
138
+ O O104 1 0.15769486 0.20502375 0.68256979 1 -1.254234 0.05196 -0.568705 -0.752216 0.038279 2.135409 0.023
139
+ O O105 1 0.58977033 0.08095202 0.85661946 1 -1.200036 0.066658 -0.296642 -0.554686 0.047047 2.355165 0.029
140
+ O O106 1 0.41816653 0.12456888 0.74369028 1 -1.200648 0.061314 -0.314469 -0.577516 0.042345 2.288705 0.026
141
+ O O107 1 0.82768929 0.98534107 0.12045977 1 -1.232429 0.097091 -0.310981 -0.630901 0.073049 2.445036 0.035
142
+ O O108 1 0.62813215 0.08223033 0.06867362 1 -1.181328 0.075749 -0.284096 -0.540931 0.055489 2.307231 0.042
143
+ O O109 1 0.34229589 0.31745031 0.79498461 1 -1.25428 0.051946 -0.568876 -0.752693 0.038278 2.135178 0.023
144
+ O O110 1 0.08974546 0.85664659 0.08092430 1 -1.199934 0.066672 -0.296521 -0.554524 0.047058 2.355647 0.029
145
+ O O111 1 0.91820108 0.74367583 0.12452905 1 -1.200163 0.06128 -0.31439 -0.577503 0.04232 2.288324 0.026
146
+ O O112 1 0.32769016 0.12047650 0.98533934 1 -1.232254 0.09708 -0.31092 -0.630853 0.073039 2.444937 0.035
147
+ O O113 1 0.12812417 0.06867803 0.08221459 1 -1.18137 0.075732 -0.284081 -0.540867 0.055476 2.307478 0.042
148
+ O O114 1 0.84231099 0.79497917 0.31740927 1 -1.254401 0.051976 -0.568619 -0.752161 0.038292 2.135504 0.023
149
+ O O115 1 0.41028504 0.91908047 0.14334765 1 -1.199259 0.066697 -0.296579 -0.554617 0.047087 2.355622 0.029
150
+ O O116 1 0.58185137 0.87542341 0.25630617 1 -1.201028 0.061357 -0.314492 -0.577532 0.042358 2.288867 0.026
151
+ O O117 1 0.17231263 0.01467336 0.87952787 1 -1.23217 0.097086 -0.310943 -0.6309 0.073047 2.445221 0.035
152
+ O O118 1 0.37187359 0.91778945 0.93131784 1 -1.181264 0.075739 -0.284116 -0.540933 0.055483 2.307251 0.042
153
+ O O119 1 0.65770408 0.68256110 0.20500915 1 -1.254715 0.051963 -0.568886 -0.752562 0.038278 2.135201 0.023
qmof_database/relaxed_structures/qmof-5564e79.cif ADDED
@@ -0,0 +1,257 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12(C3N2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.93056385
5
+ _cell_length_b 12.40094105
6
+ _cell_length_c 16.64446484
7
+ _cell_angle_alpha 90.00014005
8
+ _cell_angle_beta 95.04853325
9
+ _cell_angle_gamma 89.99985145
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12(C3N2)3
12
+ _chemical_formula_sum 'Zn8 H96 C72 N48'
13
+ _cell_volume 2247.39250683
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.72703442 0.73642249 0.59558638 1 1.193885 0 0.737046 0.665248 0 2.506044 0
35
+ Zn Zn1 1 0.77296328 0.23642057 0.90441350 1 1.193914 0 0.737058 0.665268 0 2.505931 0
36
+ Zn Zn2 1 0.27296296 0.26357793 0.40441260 1 1.193917 0 0.737088 0.665308 0 2.506007 0
37
+ Zn Zn3 1 0.22703593 0.76357743 0.09558798 1 1.194003 0 0.737069 0.66531 0 2.505987 0
38
+ Zn Zn4 1 0.21059804 0.74344329 0.46257916 1 1.190228 0 0.743861 0.666639 0 2.518106 0
39
+ Zn Zn5 1 0.28939999 0.24344013 0.03742013 1 1.190225 0 0.74383 0.666631 0 2.518071 0
40
+ Zn Zn6 1 0.78940118 0.25656116 0.53741992 1 1.190184 0 0.743865 0.666722 0 2.51819 0
41
+ Zn Zn7 1 0.71059830 0.75655707 0.96258130 1 1.190225 0 0.743848 0.666673 0 2.518011 0
42
+ H H8 1 0.07292499 0.63139024 0.20320285 1 0.090993 0 0.099833 0.141273 0 1.03946 0
43
+ H H9 1 0.42707426 0.13138922 0.29679631 1 0.091018 0 0.099833 0.141287 0 1.039457 0
44
+ H H10 1 0.92707607 0.36861099 0.79679574 1 0.091035 0 0.09983 0.141313 0 1.039426 0
45
+ H H11 1 0.57292127 0.86861120 0.70320616 1 0.091025 0 0.099836 0.141331 0 1.039458 0
46
+ H H12 1 0.01076399 0.67242847 0.29316935 1 0.047748 0 0.10047 0.145988 0 1.001142 0
47
+ H H13 1 0.48923607 0.17242541 0.20682993 1 0.047775 0 0.100487 0.146016 0 1.001107 0
48
+ H H14 1 0.98923614 0.32757275 0.70682918 1 0.047743 0 0.100464 0.145993 0 1.001126 0
49
+ H H15 1 0.51076038 0.82757501 0.79317320 1 0.047759 0 0.100463 0.145984 0 1.001107 0
50
+ H H16 1 0.13085425 0.57576955 0.29703677 1 0.094474 0 0.100817 0.15264 0 1.010587 0
51
+ H H17 1 0.36914515 0.07576836 0.20296289 1 0.094432 0 0.100848 0.152705 0 1.010567 0
52
+ H H18 1 0.86914956 0.42423329 0.70296198 1 0.09441 0 0.100834 0.152683 0 1.01062 0
53
+ H H19 1 0.63085130 0.92423206 0.79703963 1 0.094407 0 0.100858 0.1527 0 1.010606 0
54
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55
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220
+ N N186 1 0.94021132 0.20651390 0.49275359 1 -0.842478 0 -0.27299 -0.257341 0 3.590398 0
221
+ N N187 1 0.55978891 0.70650866 0.00724816 1 -0.842432 0 -0.27287 -0.257244 0 3.590568 0
222
+ N N188 1 0.74662384 0.59065280 0.54342840 1 -1.26908 0 -0.369079 -0.431246 0 3.442027 0
223
+ N N189 1 0.75337425 0.09065109 0.95657123 1 -1.269083 0 -0.369036 -0.431183 0 3.442055 0
224
+ N N190 1 0.25337262 0.40934843 0.45656811 1 -1.26908 0 -0.369042 -0.431196 0 3.44202 0
225
+ N N191 1 0.24662496 0.90934771 0.04343085 1 -1.269115 0 -0.369099 -0.431285 0 3.442086 0
226
+ N N192 1 0.85377237 0.46963756 0.47826804 1 -0.691681 0 -0.242686 -0.275624 0 3.188999 0
227
+ N N193 1 0.64622806 0.96963861 0.02173360 1 -0.691742 0 -0.242665 -0.275571 0 3.188974 0
228
+ N N194 1 0.14622776 0.53036286 0.52173230 1 -0.691698 0 -0.242682 -0.275631 0 3.188907 0
229
+ N N195 1 0.35377115 0.03036019 0.97826848 1 -0.692153 0 -0.242633 -0.275626 0 3.188996 0
230
+ N N196 1 0.77467447 0.41664900 0.52477246 1 -0.832609 0 -0.274594 -0.279774 0 3.567631 0
231
+ N N197 1 0.72532366 0.91664895 0.97522717 1 -0.832282 0 -0.27468 -0.279889 0 3.567537 0
232
+ N N198 1 0.22532199 0.58335222 0.47522585 1 -0.832376 0 -0.27468 -0.279804 0 3.567528 0
233
+ N N199 1 0.27467371 0.08335066 0.02477301 1 -0.832594 0 -0.27462 -0.2798 0 3.567589 0
234
+ N N200 1 0.56683775 0.79872674 0.55322149 1 -0.814519 0 -0.277772 -0.281168 0 3.577339 0
235
+ N N201 1 0.93316161 0.29872701 0.94677860 1 -0.814591 0 -0.277804 -0.281223 0 3.577342 0
236
+ N N202 1 0.43316054 0.20127367 0.44677694 1 -0.814629 0 -0.277813 -0.281273 0 3.577282 0
237
+ N N203 1 0.06683944 0.70127098 0.05322119 1 -0.814623 0 -0.277814 -0.281275 0 3.577301 0
238
+ N N204 1 0.56197243 0.86189926 0.48472654 1 -0.71846 0 -0.244655 -0.282365 0 3.166959 0
239
+ N N205 1 0.93802645 0.36189810 0.01527421 1 -0.718468 0 -0.244607 -0.282294 0 3.167018 0
240
+ N N206 1 0.43803137 0.13810196 0.51527341 1 -0.718391 0 -0.244674 -0.282361 0 3.167062 0
241
+ N N207 1 0.06197092 0.63810070 0.98472416 1 -0.71858 0 -0.244688 -0.282347 0 3.167149 0
242
+ N N208 1 0.37233540 0.80602956 0.50560112 1 -1.276716 0 -0.370305 -0.422433 0 3.441738 0
243
+ N N209 1 0.12766276 0.30602665 0.99439831 1 -1.276683 0 -0.370325 -0.422537 0 3.441755 0
244
+ N N210 1 0.62766382 0.19397409 0.49439616 1 -1.276757 0 -0.370366 -0.422606 0 3.441784 0
245
+ N N211 1 0.87233829 0.69397215 0.00560148 1 -1.27672 0 -0.370305 -0.422483 0 3.4418 0
246
+ N N212 1 0.23318167 0.78233609 0.34693137 1 -1.248548 0 -0.370911 -0.445771 0 3.483357 0
247
+ N N213 1 0.26681717 0.28233497 0.15306804 1 -1.248538 0 -0.37096 -0.445847 0 3.483251 0
248
+ N N214 1 0.76681662 0.21766836 0.65306706 1 -1.248589 0 -0.370965 -0.44586 0 3.483535 0
249
+ N N215 1 0.73318021 0.71766545 0.84693094 1 -1.248612 0 -0.370891 -0.445785 0 3.483599 0
250
+ N N216 1 0.32100908 0.86326114 0.24639547 1 -0.69099 0 -0.240387 -0.271126 0 3.175412 0
251
+ N N217 1 0.17899046 0.36326135 0.25360413 1 -0.691008 0 -0.240395 -0.271199 0 3.175405 0
252
+ N N218 1 0.67899198 0.13674009 0.75360192 1 -0.690958 0 -0.24044 -0.27121 0 3.175522 0
253
+ N N219 1 0.82100600 0.63673987 0.74639359 1 -0.690821 0 -0.240407 -0.271256 0 3.175331 0
254
+ N N220 1 0.23867668 0.78664361 0.21493581 1 -0.83495 0 -0.273086 -0.275889 0 3.558864 0
255
+ N N221 1 0.26132398 0.28664293 0.28506371 1 -0.834922 0 -0.273081 -0.275802 0 3.558746 0
256
+ N N222 1 0.76132437 0.21335762 0.78506398 1 -0.834899 0 -0.273057 -0.27583 0 3.558762 0
257
+ N N223 1 0.73867156 0.71335829 0.71493636 1 -0.834908 0 -0.273077 -0.275857 0 3.558939 0
qmof_database/relaxed_structures/qmof-55931fb.cif ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C26S2(N7O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.46075906
5
+ _cell_length_b 8.67500437
6
+ _cell_length_c 13.05738362
7
+ _cell_angle_alpha 104.22026031
8
+ _cell_angle_beta 101.64756782
9
+ _cell_angle_gamma 102.43354359
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C26S2(N7O3)2
12
+ _chemical_formula_sum 'Cd1 H16 C26 S2 N14 O6'
13
+ _cell_volume 770.47247620
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.99999981 0.00000119 0.49999978 1 0 1.050261 0 1.73234 0 0 0.832949 0 2.188457 0 0 0.889796 0 2.140264 0 0 0.790487 0.792645 0 2.22133 0
49
+ H H1 1 0.50186599 0.46787038 0.30364213 1 0 0.112072 0 0.946652 0 0 0.118396 0 1.014911 0 0 0.121934 0 1.011171 0 0 0.111434 0.115841 0 1.017498 0
50
+ H H2 1 0.49813363 0.53212894 0.69635922 1 0 0.112007 0 0.946696 0 0 0.11838 0 1.014896 0 0 0.121917 0 1.011158 0 0 0.111423 0.115824 0 1.017484 0
51
+ H H3 1 0.60678052 0.23452919 0.34984501 1 0 0.118423 0 0.95018 0 0 0.12223 0 1.017714 0 0 0.125783 0 1.016086 0 0 0.109149 0.11965 0 1.019057 0
52
+ H H4 1 0.39321553 0.76546762 0.65015170 1 0 0.118432 0 0.950182 0 0 0.122232 0 1.017732 0 0 0.125783 0 1.016115 0 0 0.109128 0.119653 0 1.019074 0
53
+ H H5 1 0.42187848 0.06896672 0.44621830 1 0 0.082597 0 0.949254 0 0 0.088446 0 1.020399 0 0 0.09109 0 1.017427 0 0 0.111413 0.086437 0 1.022631 0
54
+ H H6 1 0.57811623 0.93103010 0.55378057 1 0 0.082616 0 0.949222 0 0 0.088483 0 1.020338 0 0 0.091126 0 1.017366 0 0 0.111421 0.086441 0 1.022607 0
55
+ H H7 1 0.03786817 0.35102494 0.44973456 1 0 0.089005 0 0.976948 0 0 0.088388 0 1.056057 0 0 0.092287 0 1.051875 0 0 0.117386 0.085541 0 1.05896 0
56
+ H H8 1 0.96213400 0.64897809 0.55026691 1 0 0.089074 0 0.976953 0 0 0.088414 0 1.056116 0 0 0.092329 0 1.051919 0 0 0.117401 0.085566 0 1.059021 0
57
+ H H9 1 0.13556276 0.88792542 0.98911362 1 0 0.100439 0 0.944062 0 0 0.114924 0 0.997713 0 0 0.118097 0 0.99629 0 0 0.10414 0.112591 0 0.998953 0
58
+ H H10 1 0.86443997 0.11207512 0.01088598 1 0 0.100436 0 0.944075 0 0 0.114894 0 0.997754 0 0 0.118097 0 0.996295 0 0 0.104136 0.11256 0 0.998993 0
59
+ H H11 1 0.16884980 0.83697549 0.79929520 1 0 0.080789 0 0.972788 0 0 0.081877 0 1.046668 0 0 0.085643 0 1.042935 0 0 0.105198 0.079078 0 1.049392 0
60
+ H H12 1 0.83115292 0.16302505 0.20070363 1 0 0.080848 0 0.972839 0 0 0.08194 0 1.046708 0 0 0.085703 0 1.042973 0 0 0.10524 0.079142 0 1.04943 0
61
+ H H13 1 0.33861278 0.41410339 0.80877783 1 0 0.076951 0 0.94142 0 0 0.082598 0 1.009355 0 0 0.085028 0 1.007643 0 0 0.108241 0.080779 0 1.010657 0
62
+ H H14 1 0.66138644 0.58589468 0.19122327 1 0 0.076943 0 0.941467 0 0 0.08261 0 1.009381 0 0 0.08504 0 1.007667 0 0 0.108242 0.080792 0 1.010683 0
63
+ H H15 1 0.30613489 0.44388681 0.99772639 1 0 0.115275 0 0.945078 0 0 0.123873 0 1.006495 0 0 0.127435 0 1.005177 0 0 0.110143 0.121354 0 1.007432 0
64
+ H H16 1 0.69385766 0.55610753 0.00227260 1 0 0.115341 0 0.944988 0 0 0.123876 0 1.006487 0 0 0.127438 0 1.00517 0 0 0.110164 0.121357 0 1.007424 0
65
+ C C17 1 0.19842793 0.57097232 0.36020053 1 0 0.256578 0 3.725559 0 0 0.217752 0 4.001653 0 0 0.231292 0 4.015898 0 0 0.233925 0.201674 0 3.990915 0
66
+ C C18 1 0.80157777 0.42903318 0.63980174 1 0 0.256688 0 3.725669 0 0 0.217845 0 4.001762 0 0 0.231394 0 4.015999 0 0 0.233913 0.201703 0 3.991014 0
67
+ C C19 1 0.19381207 0.68633498 0.11954013 1 0 0.134458 0 3.719761 0 0 0.119385 0 4.017464 0 0 0.131168 0 4.028089 0 0 0.148079 0.110823 0 4.01322 0
68
+ C C20 1 0.80618872 0.31366804 0.88045965 1 0 0.134546 0 3.719613 0 0 0.119417 0 4.017369 0 0 0.131198 0 4.027994 0 0 0.148048 0.110846 0 4.013146 0
69
+ C C21 1 0.12463633 0.76706384 0.29448963 1 0 0.211856 0 3.777452 0 0 0.176007 0 4.075039 0 0 0.190641 0 4.090082 0 0 0.227022 0.159604 0 4.063811 0
70
+ C C22 1 0.87536446 0.23293918 0.70551092 1 0 0.21205 0 3.777517 0 0 0.176179 0 4.07509 0 0 0.190824 0 4.090121 0 0 0.227073 0.159725 0 4.063839 0
71
+ C C23 1 0.26241011 0.42895886 0.37497618 1 0 -0.044047 0 3.799285 0 0 -0.021315 0 4.035682 0 0 -0.029642 0 4.060795 0 0 -0.002156 -0.016385 0 4.020467 0
72
+ C C24 1 0.73759343 0.57104417 0.62502622 1 0 -0.044194 0 3.799467 0 0 -0.021439 0 4.035862 0 0 -0.029766 0 4.06098 0 0 -0.002188 -0.016501 0 4.020638 0
73
+ C C25 1 0.42184385 0.39329010 0.34419847 1 0 -0.028824 0 3.670804 0 0 -0.061358 0 3.923447 0 0 -0.056683 0 3.939957 0 0 -0.062726 -0.063907 0 3.911793 0
74
+ C C26 1 0.57815754 0.60671045 0.65580328 1 0 -0.028717 0 3.6708 0 0 -0.061287 0 3.923444 0 0 -0.05661 0 3.939951 0 0 -0.062735 -0.063836 0 3.91179 0
75
+ C C27 1 0.48028081 0.26224300 0.36970836 1 0 -0.112232 0 3.735603 0 0 -0.125844 0 3.998699 0 0 -0.133644 0 4.020468 0 0 -0.082031 -0.120878 0 3.983921 0
76
+ C C28 1 0.51971977 0.73775507 0.63029213 1 0 -0.112289 0 3.735599 0 0 -0.125905 0 3.998712 0 0 -0.13371 0 4.020481 0 0 -0.081995 -0.120936 0 3.983923 0
77
+ C C29 1 0.37815591 0.17093178 0.42393794 1 0 0.12543 0 3.704418 0 0 0.087546 0 3.966741 0 0 0.095408 0 3.984985 0 0 0.039663 0.082571 0 3.954119 0
78
+ C C30 1 0.62184155 0.82906505 0.57606200 1 0 0.125474 0 3.70445 0 0 0.087593 0 3.966731 0 0 0.095457 0 3.984971 0 0 0.039682 0.08264 0 3.954119 0
79
+ C C31 1 0.16499975 0.32864596 0.42700644 1 0 0.116961 0 3.645607 0 0 0.079876 0 3.890766 0 0 0.087356 0 3.907669 0 0 0.053347 0.075331 0 3.878828 0
80
+ C C32 1 0.83500202 0.67135582 0.57299402 1 0 0.11699 0 3.64562 0 0 0.07988 0 3.890865 0 0 0.087357 0 3.907737 0 0 0.053362 0.075332 0 3.878929 0
81
+ C C33 1 0.21663988 0.66817298 0.00915629 1 0 0.069904 0 3.811943 0 0 0.08624 0 4.044194 0 0 0.086226 0 4.067194 0 0 0.004347 0.086509 0 4.028327 0
82
+ C C34 1 0.78336246 0.33182632 0.99084383 1 0 0.069929 0 3.811915 0 0 0.08628 0 4.044179 0 0 0.086262 0 4.067191 0 0 0.004388 0.086549 0 4.028312 0
83
+ C C35 1 0.17910422 0.77977833 0.95206684 1 0 -0.135646 0 3.687737 0 0 -0.156299 0 3.925903 0 0 -0.161484 0 3.945976 0 0 -0.080552 -0.152881 0 3.91232 0
84
+ C C36 1 0.82089439 0.22022220 0.04793153 1 0 -0.135713 0 3.687868 0 0 -0.156335 0 3.926042 0 0 -0.161546 0 3.946107 0 0 -0.080567 -0.152915 0 3.912458 0
85
+ C C37 1 0.19845353 0.75183076 0.84550275 1 0 0.122411 0 3.715672 0 0 0.100918 0 3.974637 0 0 0.106037 0 3.990791 0 0 0.042505 0.097611 0 3.963696 0
86
+ C C38 1 0.80154899 0.24816483 0.15449679 1 0 0.122373 0 3.715664 0 0 0.100875 0 3.974622 0 0 0.105997 0 3.990781 0 0 0.042459 0.097568 0 3.963682 0
87
+ C C39 1 0.29193408 0.51760992 0.85053705 1 0 0.104519 0 3.745822 0 0 0.08052 0 4.013315 0 0 0.085205 0 4.030626 0 0 0.034556 0.07745 0 4.001639 0
88
+ C C40 1 0.70806434 0.48238567 0.14946279 1 0 0.104451 0 3.745985 0 0 0.080444 0 4.013462 0 0 0.085127 0 4.030777 0 0 0.034538 0.077374 0 4.001786 0
89
+ C C41 1 0.27505293 0.53373435 0.95652738 1 0 -0.136878 0 3.694481 0 0 -0.160445 0 3.943044 0 0 -0.166196 0 3.964669 0 0 -0.079988 -0.156639 0 3.928241 0
90
+ C C42 1 0.72494079 0.46626371 0.04347081 1 0 -0.13689 0 3.694407 0 0 -0.160412 0 3.943008 0 0 -0.166163 0 3.964631 0 0 -0.080029 -0.156603 0 3.928198 0
91
+ S S43 1 0.10997014 0.84866894 0.18704143 1 0 0.128625 0 2.395042 0 0 0.12017 0 2.70971 0 0 0.119014 0 2.707175 0 0 0.152512 0.120131 0 2.713992 0
92
+ S S44 1 0.89003298 0.15133283 0.81295765 1 0 0.128565 0 2.394991 0 0 0.120133 0 2.709682 0 0 0.118973 0 2.707153 0 0 0.152513 0.120087 0 2.713975 0
93
+ N N45 1 0.09425339 0.79263994 0.39317999 1 0 -0.291364 0 3.139378 0 0 -0.233093 0 3.435134 0 0 -0.251438 0 3.451315 0 0 -0.241587 -0.220862 0 3.426368 0
94
+ N N46 1 0.90574780 0.20736432 0.60682081 1 0 -0.291484 0 3.139439 0 0 -0.233191 0 3.435182 0 0 -0.25154 0 3.451367 0 0 -0.241616 -0.220965 0 3.426432 0
95
+ N N47 1 0.14100113 0.66980590 0.43383863 1 0 -0.227472 0 2.907376 0 0 -0.209108 0 3.188058 0 0 -0.217887 0 3.203709 0 0 -0.19812 -0.203472 0 3.180038 0
96
+ N N48 1 0.85900319 0.33019960 0.56616272 1 0 -0.227408 0 2.907277 0 0 -0.209056 0 3.187957 0 0 -0.217837 0 3.203603 0 0 -0.198102 -0.203425 0 3.179961 0
97
+ N N49 1 0.19009880 0.62951586 0.27099301 1 0 -0.020892 0 3.633374 0 0 0.06101 0 3.856664 0 0 0.047755 0 3.880415 0 0 -0.107341 0.091762 0 3.812662 0
98
+ N N50 1 0.80990336 0.37048716 0.72900770 1 0 -0.021163 0 3.633612 0 0 0.060786 0 3.856872 0 0 0.047513 0 3.880622 0 0 -0.107341 0.091734 0 3.812623 0
99
+ N N51 1 0.22711246 0.58109601 0.17266438 1 0 -0.194344 0 2.920197 0 0 -0.19581 0 3.199429 0 0 -0.202126 0 3.212664 0 0 -0.185839 -0.198959 0 3.186736 0
100
+ N N52 1 0.77289284 0.41890825 0.82733765 1 0 -0.194297 0 2.920273 0 0 -0.195766 0 3.19954 0 0 -0.202072 0 3.212771 0 0 -0.185843 -0.198972 0 3.1868 0
101
+ N N53 1 0.22176926 0.20201699 0.45090705 1 0 -0.321803 0 3.226234 0 0 -0.24349 0 3.488197 0 0 -0.263319 0 3.506573 0 0 -0.323666 -0.229909 0 3.475157 0
102
+ N N54 1 0.77822938 0.79798356 0.54909363 1 0 -0.321854 0 3.226338 0 0 -0.243522 0 3.488291 0 0 -0.263348 0 3.506673 0 0 -0.323679 -0.229939 0 3.475241 0
103
+ N N55 1 0.25350232 0.62289640 0.79444117 1 0 -0.299828 0 3.042289 0 0 -0.267028 0 3.313004 0 0 -0.276867 0 3.328035 0 0 -0.320267 -0.260305 0 3.302771 0
104
+ N N56 1 0.74650003 0.37710290 0.20555896 1 0 -0.299778 0 3.042266 0 0 -0.266975 0 3.31298 0 0 -0.276815 0 3.32801 0 0 -0.320228 -0.260253 0 3.302749 0
105
+ N N57 1 0.32908284 0.08594236 0.72284692 1 0 0.686913 0 4.152452 0 0 0.736291 0 4.426131 0 0 0.765335 0 4.430666 0 0 0.092425 0.716617 0 4.42241 0
106
+ N N58 1 0.67091636 0.91405570 0.27715188 1 0 0.687031 0 4.152324 0 0 0.736334 0 4.426099 0 0 0.76538 0 4.430634 0 0 0.092399 0.71666 0 4.422384 0
107
+ O O59 1 0.15352362 0.99573392 0.67952575 1 0 -0.530089 0 1.829356 0 0 -0.504653 0 2.069107 0 0 -0.526081 0 2.06059 0 0 -0.22385 -0.489136 0 2.074236 0
108
+ O O60 1 0.84647461 0.00426538 0.32047314 1 0 -0.530187 0 1.829291 0 0 -0.504735 0 2.069092 0 0 -0.52615 0 2.060544 0 0 -0.223868 -0.489218 0 2.074223 0
109
+ O O61 1 0.39491231 0.12640372 0.82484465 1 0 -0.445927 0 1.727153 0 0 -0.452775 0 1.927982 0 0 -0.466053 0 1.923807 0 0 -0.193696 -0.442917 0 1.93036 0
110
+ O O62 1 0.60508826 0.87359434 0.17515431 1 0 -0.445957 0 1.727174 0 0 -0.452779 0 1.928028 0 0 -0.466059 0 1.923851 0 0 -0.193686 -0.442923 0 1.930414 0
111
+ O O63 1 0.42636295 0.12906008 0.66100224 1 0 -0.468989 0 1.754732 0 0 -0.471695 0 1.970007 0 0 -0.486209 0 1.965538 0 0 -0.19892 -0.461416 0 1.973251 0
112
+ O O64 1 0.57363625 0.87093798 0.33899656 1 0 -0.469 0 1.754664 0 0 -0.471679 0 1.969973 0 0 -0.4862 0 1.965509 0 0 -0.198886 -0.461398 0 1.973216 0
qmof_database/relaxed_structures/qmof-55cc832.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH12C11O5F3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.10123127
5
+ _cell_length_b 8.89050112
6
+ _cell_length_c 11.47165084
7
+ _cell_angle_alpha 91.95853466
8
+ _cell_angle_beta 103.95062723
9
+ _cell_angle_gamma 110.01221986
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH12C11O5F3
12
+ _chemical_formula_sum 'Na2 H24 C22 O10 F6'
13
+ _cell_volume 655.01406736
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
+ Na Na0 1 0.22819945 0.48710835 0.96521345 1 0 0.92097 0 0.350977 0 0 0.885852 0 0.488274 0 0 0.895753 0 0.466874 0 0 0.684866 0.878421 0 0.503792 0
49
+ Na Na1 1 0.77179854 0.51289148 0.03478982 1 0 0.92099 0 0.350954 0 0 0.885872 0 0.488255 0 0 0.895772 0 0.466853 0 0 0.684886 0.878437 0 0.503777 0
50
+ H H2 1 0.32927466 0.06428539 0.69509615 1 0 0.115639 0 0.996796 0 0 0.116297 0 1.070856 0 0 0.121603 0 1.069256 0 0 0.09519 0.112742 0 1.071799 0
51
+ H H3 1 0.67073786 0.93571415 0.30491254 1 0 0.115656 0 0.996486 0 0 0.116335 0 1.070542 0 0 0.121636 0 1.068952 0 0 0.095233 0.112784 0 1.071477 0
52
+ H H4 1 0.32703133 0.13508254 0.95993960 1 0 0.093188 0 0.944749 0 0 0.100804 0 1.010994 0 0 0.104915 0 1.004709 0 0 0.116626 0.097712 0 1.01556 0
53
+ H H5 1 0.67297393 0.86491466 0.04006195 1 0 0.09319 0 0.94471 0 0 0.100806 0 1.010964 0 0 0.104911 0 1.004696 0 0 0.116613 0.097713 0 1.015534 0
54
+ H H6 1 0.91552052 0.59920435 0.56679876 1 0 0.057232 0 0.929618 0 0 0.068252 0 0.998052 0 0 0.068697 0 0.996657 0 0 0.097846 0.067644 0 0.999414 0
55
+ H H7 1 0.08447867 0.40080396 0.43320230 1 0 0.057266 0 0.929569 0 0 0.068256 0 0.998044 0 0 0.068699 0 0.996654 0 0 0.09784 0.067652 0 0.999402 0
56
+ H H8 1 0.05027646 0.68896127 0.38786649 1 0 0.115973 0 0.944901 0 0 0.135613 0 1.009627 0 0 0.136751 0 1.009875 0 0 0.09563 0.13469 0 1.009606 0
57
+ H H9 1 0.94973394 0.31104315 0.61213770 1 0 0.11594 0 0.944872 0 0 0.135588 0 1.009593 0 0 0.136725 0 1.009842 0 0 0.095611 0.134667 0 1.009572 0
58
+ H H10 1 0.26155445 0.84823931 0.24087945 1 0 0.04442 0 0.953549 0 0 0.054204 0 1.027978 0 0 0.05405 0 1.027852 0 0 0.097085 0.054316 0 1.028049 0
59
+ H H11 1 0.73844970 0.15177013 0.75912317 1 0 0.04447 0 0.953528 0 0 0.054226 0 1.027948 0 0 0.054076 0 1.027816 0 0 0.097093 0.054337 0 1.028019 0
60
+ H H12 1 0.47045797 0.14025704 0.30648740 1 0 0.106565 0 0.957308 0 0 0.127517 0 1.018003 0 0 0.128556 0 1.018566 0 0 0.087887 0.126722 0 1.017687 0
61
+ H H13 1 0.52953069 0.85975390 0.69350711 1 0 0.106548 0 0.957372 0 0 0.127504 0 1.018062 0 0 0.128538 0 1.018641 0 0 0.087893 0.126706 0 1.017751 0
62
+ H H14 1 0.18303430 0.62394781 0.59839745 1 0 0.060565 0 0.95248 0 0 0.071646 0 1.021115 0 0 0.072066 0 1.020377 0 0 0.10014 0.07089 0 1.022055 0
63
+ H H15 1 0.81696652 0.37605195 0.40160533 1 0 0.060591 0 0.952455 0 0 0.071694 0 1.021059 0 0 0.072113 0 1.020322 0 0 0.100172 0.070944 0 1.021986 0
64
+ H H16 1 0.25033285 0.86036478 0.48098028 1 0 0.101924 0 0.954638 0 0 0.124724 0 1.013762 0 0 0.126226 0 1.013375 0 0 0.087358 0.123731 0 1.0138 0
65
+ H H17 1 0.74967196 0.13963731 0.51902135 1 0 0.101971 0 0.954566 0 0 0.124771 0 1.013703 0 0 0.126278 0 1.013308 0 0 0.087386 0.123785 0 1.013733 0
66
+ H H18 1 0.02786508 0.88993742 0.19785090 1 0 0.043685 0 0.961505 0 0 0.061252 0 1.024169 0 0 0.05993 0 1.025958 0 0 0.099473 0.062117 0 1.022986 0
67
+ H H19 1 0.97212972 0.11005883 0.80215272 1 0 0.043792 0 0.961449 0 0 0.061341 0 1.024121 0 0 0.060022 0 1.025905 0 0 0.099495 0.062208 0 1.022928 0
68
+ H H20 1 0.24703545 0.19124640 0.24814943 1 0 0.111666 0 0.950738 0 0 0.1271 0 1.019011 0 0 0.129103 0 1.017726 0 0 0.090128 0.125552 0 1.020155 0
69
+ H H21 1 0.75294461 0.80875011 0.75184439 1 0 0.111586 0 0.950698 0 0 0.12702 0 1.018983 0 0 0.129025 0 1.017695 0 0 0.090084 0.12547 0 1.02013 0
70
+ H H22 1 0.98478497 0.84301730 0.45177345 1 0 0.104247 0 0.948491 0 0 0.1249 0 1.011385 0 0 0.12614 0 1.011726 0 0 0.087704 0.123976 0 1.011214 0
71
+ H H23 1 0.01521521 0.15698732 0.54822589 1 0 0.1042 0 0.948568 0 0 0.124876 0 1.011435 0 0 0.126118 0 1.011774 0 0 0.087702 0.123952 0 1.011266 0
72
+ H H24 1 0.26193060 0.08603200 0.37619224 1 0 0.110082 0 0.956615 0 0 0.130275 0 1.019515 0 0 0.131596 0 1.019162 0 0 0.089894 0.129457 0 1.019495 0
73
+ H H25 1 0.73806699 0.91397632 0.62380513 1 0 0.11011 0 0.9565 0 0 0.130264 0 1.019448 0 0 0.13158 0 1.019104 0 0 0.089902 0.129452 0 1.019415 0
74
+ C C26 1 0.50721861 0.38068636 0.68697769 1 0 0.706011 0 3.626018 0 0 0.630289 0 3.971077 0 0 0.660253 0 3.941583 0 0 0.298734 0.608468 0 3.992711 0
75
+ C C27 1 0.49277223 0.61931115 0.31302021 1 0 0.705872 0 3.626043 0 0 0.630127 0 3.971121 0 0 0.660076 0 3.941648 0 0 0.298728 0.608364 0 3.992705 0
76
+ C C28 1 0.43222117 0.30065173 0.79315466 1 0 0.234309 0 3.930491 0 0 0.222084 0 4.202135 0 0 0.241431 0 4.211462 0 0 0.09937 0.209248 0 4.195807 0
77
+ C C29 1 0.56778447 0.69936127 0.20684217 1 0 0.234408 0 3.930218 0 0 0.222234 0 4.201764 0 0 0.241575 0 4.211103 0 0 0.099314 0.209379 0 4.195453 0
78
+ C C30 1 0.34860519 0.13149998 0.78047067 1 0 -0.269809 0 3.79444 0 0 -0.304906 0 4.079523 0 0 -0.325804 0 4.101925 0 0 -0.142119 -0.291104 0 4.063813 0
79
+ C C31 1 0.65139632 0.86848745 0.21952225 1 0 -0.269755 0 3.794638 0 0 -0.304858 0 4.079694 0 0 -0.325757 0 4.102107 0 0 -0.142075 -0.291058 0 4.06399 0
80
+ C C32 1 0.29445140 0.05363828 0.87807381 1 0 0.086253 0 3.721813 0 0 0.04664 0 3.999273 0 0 0.068654 0 4.006471 0 0 -0.058575 0.032589 0 3.993827 0
81
+ C C33 1 0.70555539 0.94635890 0.12192969 1 0 0.086353 0 3.721801 0 0 0.046693 0 3.999305 0 0 0.068713 0 4.006492 0 0 -0.058523 0.032638 0 3.993863 0
82
+ C C34 1 0.21234524 0.89014702 0.88965160 1 0 -0.313165 0 3.717661 0 0 -0.304694 0 3.988928 0 0 -0.331299 0 4.010354 0 0 -0.050219 -0.287317 0 3.974297 0
83
+ C C35 1 0.78766618 0.10985978 0.11034931 1 0 -0.313374 0 3.717817 0 0 -0.304852 0 3.989003 0 0 -0.331471 0 4.010446 0 0 -0.050263 -0.287469 0 3.974355 0
84
+ C C36 1 0.16400066 0.75989998 0.79210002 1 0 0.633103 0 3.812253 0 0 0.581396 0 4.107834 0 0 0.617373 0 4.099774 0 0 0.231653 0.556985 0 4.112876 0
85
+ C C37 1 0.83601736 0.24011402 0.20790459 1 0 0.632897 0 3.813016 0 0 0.581267 0 4.108488 0 0 0.617244 0 4.100431 0 0 0.231566 0.556865 0 4.113516 0
86
+ C C38 1 0.07306812 0.68708560 0.57765938 1 0 0.142898 0 3.601939 0 0 0.080333 0 3.884239 0 0 0.089922 0 3.889575 0 0 -0.071749 0.073767 0 3.880882 0
87
+ C C39 1 0.92693525 0.31291652 0.42234206 1 0 0.142807 0 3.601787 0 0 0.080245 0 3.884154 0 0 0.08983 0 3.889496 0 0 -0.071771 0.07368 0 3.880803 0
88
+ C C40 1 0.09058907 0.77576171 0.46850457 1 0 -0.326468 0 3.7199 0 0 -0.410112 0 3.977375 0 0 -0.412685 0 3.986187 0 0 -0.251393 -0.408108 0 3.971169 0
89
+ C C41 1 0.90941550 0.22424282 0.53149710 1 0 -0.326443 0 3.71982 0 0 -0.410099 0 3.977309 0 0 -0.412664 0 3.986098 0 0 -0.251391 -0.408109 0 3.971108 0
90
+ C C42 1 0.17275373 0.84279105 0.00507359 1 0 0.624515 0 3.838732 0 0 0.57342 0 4.135851 0 0 0.608425 0 4.130888 0 0 0.226393 0.549792 0 4.138627 0
91
+ C C43 1 0.82724719 0.15720623 0.99492651 1 0 0.624434 0 3.838936 0 0 0.573334 0 4.136068 0 0 0.608342 0 4.131113 0 0 0.226401 0.549722 0 4.138837 0
92
+ C C44 1 0.19628787 0.93917568 0.20811398 1 0 0.15836 0 3.607932 0 0 0.098247 0 3.880628 0 0 0.107991 0 3.887312 0 0 -0.069561 0.091739 0 3.875897 0
93
+ C C45 1 0.80370851 0.06082416 0.79188559 1 0 0.158044 0 3.608197 0 0 0.097989 0 3.880882 0 0 0.10773 0 3.887573 0 0 -0.069614 0.091493 0 3.876146 0
94
+ C C46 1 0.30073790 0.09852906 0.28926536 1 0 -0.319479 0 3.692358 0 0 -0.398708 0 3.944702 0 0 -0.400836 0 3.952247 0 0 -0.250093 -0.396995 0 3.939392 0
95
+ C C47 1 0.69925150 0.90147456 0.71072990 1 0 -0.319304 0 3.692346 0 0 -0.398509 0 3.94467 0 0 -0.400638 0 3.952215 0 0 -0.250019 -0.396789 0 3.939354 0
96
+ O O48 1 0.45777323 0.39964108 0.88308799 1 0 -0.63076 0 2.008365 0 0 -0.600655 0 2.244744 0 0 -0.619429 0 2.235571 0 0 -0.431251 -0.587804 0 2.25114 0
97
+ O O49 1 0.54223387 0.60035476 0.11690505 1 0 -0.630997 0 2.007824 0 0 -0.600922 0 2.244199 0 0 -0.619703 0 2.235027 0 0 -0.431388 -0.588061 0 2.250607 0
98
+ O O50 1 0.16397953 0.62278690 0.80540525 1 0 -0.60355 0 1.976507 0 0 -0.572009 0 2.212469 0 0 -0.591107 0 2.2002 0 0 -0.362939 -0.558995 0 2.220854 0
99
+ O O51 1 0.83603315 0.37720769 0.19459721 1 0 -0.603285 0 1.977228 0 0 -0.571765 0 2.213141 0 0 -0.590856 0 2.200864 0 0 -0.362778 -0.558757 0 2.221521 0
100
+ O O52 1 0.11928879 0.80647629 0.68060550 1 0 -0.332983 0 2.277428 0 0 -0.24614 0 2.506503 0 0 -0.269673 0 2.506936 0 0 -0.166407 -0.229884 0 2.5057 0
101
+ O O53 1 0.88071412 0.19352216 0.31939403 1 0 -0.332864 0 2.277325 0 0 -0.246114 0 2.506454 0 0 -0.269648 0 2.506886 0 0 -0.166425 -0.229863 0 2.505649 0
102
+ O O54 1 0.09037576 0.70186100 0.02610992 1 0 -0.674415 0 1.965105 0 0 -0.637334 0 2.204448 0 0 -0.656028 0 2.190975 0 0 -0.390787 -0.624417 0 2.213354 0
103
+ O O55 1 0.90962876 0.29813745 0.97389331 1 0 -0.674322 0 1.965144 0 0 -0.637249 0 2.204515 0 0 -0.655924 0 2.191004 0 0 -0.390784 -0.624335 0 2.213418 0
104
+ O O56 1 0.23074733 0.97056811 0.09011464 1 0 -0.334448 0 2.298191 0 0 -0.253133 0 2.53226 0 0 -0.277361 0 2.534092 0 0 -0.166462 -0.236524 0 2.530568 0
105
+ O O57 1 0.76923429 0.02942838 0.90988200 1 0 -0.334297 0 2.298215 0 0 -0.253033 0 2.532293 0 0 -0.27726 0 2.534127 0 0 -0.166502 -0.236465 0 2.530627 0
106
+ F F58 1 0.71083174 0.48138673 0.72654216 1 0 -0.252404 0 1.175914 0 0 -0.209632 0 1.340585 0 0 -0.218205 0 1.323414 0 0 -0.085969 -0.203484 0 1.352649 0
107
+ F F59 1 0.28918535 0.51857711 0.27344691 1 0 -0.252295 0 1.176161 0 0 -0.209503 0 1.340831 0 0 -0.218086 0 1.323666 0 0 -0.085888 -0.203367 0 1.35288 0
108
+ F F60 1 0.39636415 0.47283045 0.63781894 1 0 -0.252097 0 1.17507 0 0 -0.209867 0 1.341918 0 0 -0.220019 0 1.32611 0 0 -0.090547 -0.198664 0 1.348887 0
109
+ F F61 1 0.60366031 0.52718464 0.36218830 1 0 -0.252057 0 1.174897 0 0 -0.209843 0 1.341758 0 0 -0.220003 0 1.325952 0 0 -0.090592 -0.198696 0 1.348752 0
110
+ F F62 1 0.49419561 0.27390456 0.59373842 1 0 -0.26206 0 1.162443 0 0 -0.213665 0 1.321614 0 0 -0.227019 0 1.310512 0 0 -0.097902 -0.207255 0 1.332961 0
111
+ F F63 1 0.50575525 0.72608285 0.40625125 1 0 -0.262097 0 1.162535 0 0 -0.213686 0 1.321709 0 0 -0.226963 0 1.310527 0 0 -0.09791 -0.207287 0 1.333046 0
qmof_database/relaxed_structures/qmof-615a56b.cif ADDED
@@ -0,0 +1,229 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH20C19N4O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.35172721
5
+ _cell_length_b 16.50776467
6
+ _cell_length_c 17.34959902
7
+ _cell_angle_alpha 89.99966028
8
+ _cell_angle_beta 97.84282400
9
+ _cell_angle_gamma 89.99997576
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH20C19N4O5
12
+ _chemical_formula_sum 'Zn4 H80 C76 N16 O20'
13
+ _cell_volume 2369.58645013
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 0.88848258 0.18135399 0.77636571 1 1.253968 0 0.686992 0.771618 0 2.442791 0
35
+ Zn Zn1 1 0.61152017 0.68136010 0.72363474 1 1.253901 0 0.686985 0.771555 0 2.442813 0
36
+ Zn Zn2 1 0.11151912 0.81864194 0.22363279 1 1.253876 0 0.687006 0.771594 0 2.442744 0
37
+ Zn Zn3 1 0.38848635 0.31864249 0.27636526 1 1.254146 0 0.686994 0.771591 0 2.442891 0
38
+ H H4 1 0.12867468 0.33331092 0.61915538 1 0.08858 0 0.108141 0.128604 0 1.003251 0
39
+ H H5 1 0.37132223 0.83332025 0.88084562 1 0.088334 0 0.108113 0.128605 0 1.003231 0
40
+ H H6 1 0.87132335 0.66668682 0.38084576 1 0.088463 0 0.108129 0.128576 0 1.003252 0
41
+ H H7 1 0.62866849 0.16668779 0.11915847 1 0.0885 0 0.10814 0.12858 0 1.00326 0
42
+ H H8 1 0.25070930 0.42232971 0.39407057 1 0.0528 0 0.091091 0.086884 0 1.048867 0
43
+ H H9 1 0.24929948 0.92232925 0.10593058 1 0.052781 0 0.0911 0.086834 0 1.048991 0
44
+ H H10 1 0.74929355 0.57766803 0.60593148 1 0.052781 0 0.091096 0.08684 0 1.048939 0
45
+ H H11 1 0.75070817 0.07767213 0.89407411 1 0.052892 0 0.091133 0.086908 0 1.048931 0
46
+ H H12 1 0.39275265 0.47722487 0.46076326 1 0.058184 0 0.1042 0.113243 0 0.992247 0
47
+ H H13 1 0.10724867 0.97722545 0.03924167 1 0.058216 0 0.104168 0.113163 0 0.99241 0
48
+ H H14 1 0.60724899 0.52277408 0.53923928 1 0.05823 0 0.10417 0.113195 0 0.992365 0
49
+ H H15 1 0.89275168 0.02277653 0.96076539 1 0.058189 0 0.104171 0.11325 0 0.992279 0
50
+ H H16 1 0.19189175 0.51618300 0.43497561 1 0.071154 0 0.091582 0.09095 0 1.040653 0
51
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+ O O182 1 0.29584260 0.76954581 0.36180218 1 -1.188138 0 -0.339029 -0.575845 0 2.122439 0
217
+ O O183 1 0.20414975 0.26955392 0.13819236 1 -1.188293 0 -0.339094 -0.576015 0 2.122303 0
218
+ O O184 1 0.54769457 0.32345083 0.37051185 1 -1.181498 0 -0.346437 -0.571972 0 2.346734 0
219
+ O O185 1 0.95231030 0.82345018 0.12948373 1 -1.181548 0 -0.346384 -0.571875 0 2.346994 0
220
+ O O186 1 0.45230590 0.67654752 0.62948772 1 -1.181465 0 -0.346402 -0.57185 0 2.346881 0
221
+ O O187 1 0.04768657 0.17653242 0.87051386 1 -1.181161 0 -0.346328 -0.571856 0 2.34689 0
222
+ O O188 1 0.70986239 0.40372838 0.30921718 1 -1.181363 0 -0.334318 -0.560173 0 2.104209 0
223
+ O O189 1 0.79012757 0.90370376 0.19079017 1 -1.181165 0 -0.334249 -0.560138 0 2.104059 0
224
+ O O190 1 0.29013078 0.59627966 0.69078477 1 -1.181252 0 -0.334265 -0.5601 0 2.104193 0
225
+ O O191 1 0.20987401 0.09626733 0.80921639 1 -1.181256 0 -0.334324 -0.560153 0 2.104257 0
226
+ O O192 1 0.22337100 0.41766306 0.51191436 1 -1.07974 0 -0.19667 -0.169546 0 2.546695 0
227
+ O O193 1 0.27662813 0.91767114 0.98808574 1 -1.079803 0 -0.196615 -0.169447 0 2.546595 0
228
+ O O194 1 0.77662340 0.58233650 0.48808711 1 -1.079747 0 -0.196654 -0.169558 0 2.546598 0
229
+ O O195 1 0.72336865 0.08233932 0.01191819 1 -1.079989 0 -0.19663 -0.169502 0 2.546648 0
qmof_database/relaxed_structures/qmof-64004a0.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH19C22S2N7O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.64699549
5
+ _cell_length_b 11.30987172
6
+ _cell_length_c 13.22056316
7
+ _cell_angle_alpha 90.20337621
8
+ _cell_angle_beta 98.61471614
9
+ _cell_angle_gamma 109.56273380
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH19C22S2N7O4
12
+ _chemical_formula_sum 'Cu2 H38 C44 S4 N14 O8'
13
+ _cell_volume 1480.68342401
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.99998827 0.49999121 0.99999653 1 1.037718 -0.540882 0.771766 0.728208 -0.732049 2.450598 -0.54
35
+ Cu Cu1 1 0.49999062 0.50002090 0.99999654 1 1.032748 0.55944 0.770474 0.729224 0.747122 2.472245 0.559
36
+ H H2 1 0.88858874 0.17556632 0.69685968 1 0.437992 -0.000139 0.331551 0.289523 -7.4e-05 0.902913 0.0
37
+ H H3 1 0.11141330 0.82443108 0.30314694 1 0.437823 -0.000139 0.331585 0.289568 -7.4e-05 0.902927 0.0
38
+ H H4 1 0.94048471 0.30146599 0.84370160 1 0.146617 -0.002751 0.114003 0.098689 -0.001357 1.021604 -0.002
39
+ H H5 1 0.05952676 0.69853363 0.15629642 1 0.145965 -0.002753 0.113946 0.098681 -0.001358 1.021542 -0.002
40
+ H H6 1 0.01718262 0.68380231 0.83450636 1 0.119558 -0.002209 0.113442 0.093102 -0.000967 1.014271 -0.001
41
+ H H7 1 0.98283262 0.31619724 0.16549136 1 0.11954 -0.002207 0.11342 0.093104 -0.000966 1.014326 -0.001
42
+ H H8 1 0.98552036 0.67191703 0.64144041 1 0.124749 -0.00152 0.112779 0.125325 -0.000798 1.000001 -0.001
43
+ H H9 1 0.01449419 0.32808078 0.35855488 1 0.124723 -0.00152 0.112708 0.125368 -0.000798 0.999929 -0.001
44
+ H H10 1 0.92074357 0.46170694 0.54803521 1 0.08888 -4.3e-05 0.11141 0.122145 -1.2e-05 1.033467 0.0
45
+ H H11 1 0.07924666 0.53828468 0.45196215 1 0.088826 -4.3e-05 0.111474 0.122215 -1.2e-05 1.033457 0.0
46
+ H H12 1 0.73492639 0.88439356 0.25858759 1 0.458619 0.000109 0.331768 0.289165 5.6e-05 0.909139 0.0
47
+ H H13 1 0.26508819 0.11561863 0.74142120 1 0.458591 0.000109 0.331776 0.289233 5.6e-05 0.909171 0.0
48
+ H H14 1 0.63862650 0.73327613 0.12729432 1 0.122897 0.002644 0.119128 0.10143 0.001194 1.012323 0.002
49
+ H H15 1 0.36136947 0.26673468 0.87271367 1 0.123318 0.002642 0.119197 0.101586 0.001193 1.012216 0.002
50
+ H H16 1 0.61117906 0.36358044 0.16751659 1 0.132163 0.002504 0.120958 0.103912 0.001203 0.992705 0.002
51
+ H H17 1 0.38878654 0.63642574 0.83247159 1 0.132439 0.002504 0.120944 0.103851 0.001203 0.992941 0.002
52
+ H H18 1 0.74128740 0.41673335 0.34529717 1 0.107265 0.001625 0.112359 0.122864 0.000842 0.998723 0.001
53
+ H H19 1 0.25870124 0.58326385 0.65468812 1 0.107371 0.001625 0.112349 0.122804 0.000842 0.99874 0.001
54
+ H H20 1 0.81547349 0.63959754 0.41873092 1 0.133336 6.7e-05 0.112831 0.131303 3.1e-05 1.013305 0.0
55
+ H H21 1 0.18454662 0.36040233 0.58125983 1 0.133053 6.7e-05 0.11283 0.131346 3.1e-05 1.013373 0.0
56
+ H H22 1 0.70830555 0.01879651 0.53896698 1 0.092304 -1.4e-05 0.104724 0.126101 -7e-06 0.998928 0.0
57
+ H H23 1 0.29169325 0.98119754 0.46103380 1 0.092317 -1.4e-05 0.104689 0.126049 -7e-06 0.99899 0.0
58
+ H H24 1 0.87427843 0.02171578 0.58331741 1 0.057517 2e-06 0.102038 0.111978 4e-06 0.99427 0.0
59
+ H H25 1 0.12571999 0.97827489 0.41669151 1 0.05754 2e-06 0.102018 0.111998 4e-06 0.994262 0.0
60
+ H H26 1 0.75448917 0.04571968 0.36137623 1 0.066393 -1e-06 0.105438 0.119498 -3e-06 0.978147 0.0
61
+ H H27 1 0.24552818 0.95428516 0.63862728 1 0.066132 -1e-06 0.105458 0.119461 -3e-06 0.978239 0.0
62
+ H H28 1 0.92925500 0.07797325 0.40341373 1 0.083009 -8e-06 0.108708 0.130024 -7e-06 0.985604 0.0
63
+ H H29 1 0.07075746 0.92201929 0.59660531 1 0.082652 -7e-06 0.108679 0.129939 -7e-06 0.985561 0.0
64
+ H H30 1 0.46265298 0.89143916 0.38467360 1 0.092217 3e-06 0.109144 0.124012 1e-06 1.03549 0.0
65
+ H H31 1 0.53735682 0.10856103 0.61533106 1 0.092119 3e-06 0.109151 0.124003 1e-06 1.035484 0.0
66
+ H H32 1 0.39830747 0.77613320 0.21178362 1 0.097107 7.8e-05 0.097279 0.101423 9.1e-05 1.024689 0.0
67
+ H H33 1 0.60169203 0.22386738 0.78821904 1 0.097041 7.8e-05 0.097276 0.101411 9.1e-05 1.024708 0.0
68
+ H H34 1 0.34768637 0.54513856 0.19883658 1 0.109918 -0.000123 0.100706 0.106998 -0.000107 1.031798 0.0
69
+ H H35 1 0.65230796 0.45485858 0.80116227 1 0.109921 -0.000122 0.100718 0.107005 -0.000107 1.031833 0.0
70
+ H H36 1 0.35571184 0.42679101 0.35566568 1 0.104894 -0.000128 0.105248 0.110436 -0.000124 1.008067 0.0
71
+ H H37 1 0.64428169 0.57320412 0.64433526 1 0.104953 -0.000128 0.105259 0.110501 -0.000124 1.008072 0.0
72
+ H H38 1 0.41836457 0.54251008 0.52860786 1 0.099494 -3e-06 0.107775 0.108487 3e-06 1.051353 0.0
73
+ H H39 1 0.58163157 0.45748686 0.47139348 1 0.09961 -3e-06 0.107757 0.108462 3e-06 1.051362 0.0
74
+ C C40 1 0.34379849 0.68021652 0.01552036 1 0.475671 0.003446 0.146553 0.284087 0.004306 4.340262 0.008
75
+ C C41 1 0.65619644 0.31981558 0.98448312 1 0.476369 0.003446 0.14678 0.284186 0.004311 4.339995 0.008
76
+ C C42 1 0.81492966 0.65245778 0.95479191 1 0.506018 -0.005846 0.136727 0.273332 -0.0069 4.358078 -0.01
77
+ C C43 1 0.18504757 0.34752505 0.04519894 1 0.504984 -0.005864 0.136666 0.273152 -0.006903 4.357991 -0.01
78
+ C C44 1 0.92508183 0.36482074 0.68793579 1 0.3163 -0.005463 0.103142 0.204317 -0.003893 4.044266 -0.005
79
+ C C45 1 0.07492844 0.63517108 0.31206553 1 0.316107 -0.005463 0.103193 0.204488 -0.003893 4.044581 -0.005
80
+ C C46 1 0.94756335 0.38050565 0.79508458 1 0.491308 0.001768 0.042747 -0.017014 0.000252 3.922073 0.001
81
+ C C47 1 0.05243995 0.61949015 0.20491683 1 0.49215 0.001768 0.042741 -0.017105 0.000251 3.922213 0.001
82
+ C C48 1 0.99080730 0.59539969 0.79009104 1 0.503271 0.00121 0.041815 0.071944 -7.5e-05 3.941623 0.001
83
+ C C49 1 0.00921466 0.40459763 0.20990891 1 0.503354 0.001212 0.041886 0.071842 -7.4e-05 3.941864 0.001
84
+ C C50 1 0.97192949 0.58739146 0.68370702 1 -0.098259 -0.006319 -0.077301 -0.095804 -0.004398 3.977063 -0.005
85
+ C C51 1 0.02807274 0.41260642 0.31629207 1 -0.098264 -0.006316 -0.077305 -0.095828 -0.004396 3.977363 -0.005
86
+ C C52 1 0.93792761 0.47140837 0.63108785 1 0.112435 0.003786 -0.073814 -0.130564 0.002595 3.919115 0.002
87
+ C C53 1 0.06207121 0.52858572 0.36891218 1 0.11244 0.003786 -0.073851 -0.130671 0.002595 3.919627 0.002
88
+ C C54 1 0.73295607 0.70405513 0.27913102 1 0.329598 0.00582 0.100378 0.206404 0.004016 4.032107 0.005
89
+ C C55 1 0.26703528 0.29594886 0.72086625 1 0.329585 0.005821 0.100367 0.206544 0.004016 4.032002 0.005
90
+ C C56 1 0.66413316 0.66671099 0.17898671 1 0.526631 -0.001317 0.045801 -0.01161 0.000153 3.910544 -0.001
91
+ C C57 1 0.33586115 0.33330046 0.82101201 1 0.526327 -0.001316 0.045719 -0.011993 0.000154 3.910263 -0.001
92
+ C C58 1 0.64873279 0.45929517 0.20095331 1 0.515214 -0.001279 0.048233 0.09005 -7.6e-05 3.900592 -0.001
93
+ C C59 1 0.35124442 0.54071152 0.79903706 1 0.515339 -0.001283 0.048263 0.090053 -7.7e-05 3.900846 -0.001
94
+ C C60 1 0.71983881 0.48992847 0.30004207 1 -0.042107 0.006335 -0.080238 -0.101693 0.00438 3.987183 0.005
95
+ C C61 1 0.28016062 0.51006957 0.69994078 1 -0.043825 0.006334 -0.080291 -0.101659 0.00438 3.987455 0.005
96
+ C C62 1 0.76219826 0.61306425 0.34091668 1 -0.002683 -0.003914 -0.076746 -0.139193 -0.002695 3.927437 -0.002
97
+ C C63 1 0.23781047 0.38693804 0.65907052 1 -0.000859 -0.003914 -0.076673 -0.139285 -0.002696 3.927825 -0.002
98
+ C C64 1 0.85418988 0.20105365 0.54391732 1 1.417434 -0.000253 0.24593 0.537 -0.000249 4.064163 0.0
99
+ C C65 1 0.14580856 0.79893232 0.45609064 1 1.417304 -0.000253 0.246038 0.537253 -0.000249 4.06398 0.0
100
+ C C66 1 0.81403888 0.06004715 0.52650756 1 -0.04176 -0.000193 -0.160555 -0.280329 -0.000135 3.950976 0.0
101
+ C C67 1 0.18596345 0.93994620 0.47350270 1 -0.041589 -0.000193 -0.160489 -0.280401 -0.000135 3.950892 0.0
102
+ C C68 1 0.82753866 0.02286922 0.41881519 1 -0.043836 0.000208 -0.159095 -0.28374 0.000142 3.953345 0.0
103
+ C C69 1 0.17247324 0.97712666 0.58119635 1 -0.043511 0.000208 -0.159094 -0.283496 0.000142 3.953288 0.0
104
+ C C70 1 0.81374860 0.88509732 0.40912948 1 1.391321 0.000307 0.243527 0.532175 0.000277 4.060181 0.0
105
+ C C71 1 0.18626170 0.11489934 0.59087054 1 1.391433 0.000307 0.243577 0.532168 0.000278 4.060378 0.0
106
+ C C72 1 0.44462860 0.72158493 0.46419866 1 0.151957 -1.1e-05 0.071229 0.06299 2e-06 3.951044 0.0
107
+ C C73 1 0.55537114 0.27841388 0.53580168 1 0.151949 -1.1e-05 0.071176 0.062967 2e-06 3.951176 0.0
108
+ C C74 1 0.43936326 0.79018112 0.37691624 1 0.053845 -1.3e-05 -0.087844 -0.137266 -5e-06 3.966454 0.0
109
+ C C75 1 0.56064193 0.20981942 0.62308484 1 0.053932 -1.3e-05 -0.087868 -0.137342 -5e-06 3.966573 0.0
110
+ C C76 1 0.40427128 0.72538739 0.28131990 1 -0.03944 -1.5e-05 -0.090851 -0.076943 7e-06 3.981968 0.0
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+ C C77 1 0.59573312 0.27461598 0.71868197 1 -0.039465 -1.5e-05 -0.090796 -0.076841 7e-06 3.981857 0.0
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+ C C78 1 0.37470471 0.59509739 0.27382186 1 -0.093815 -7.9e-05 -0.075237 -0.046488 -0.000115 3.923729 0.0
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+ C C79 1 0.62529975 0.40490612 0.72617775 1 -0.093734 -7.8e-05 -0.075293 -0.046559 -0.000115 3.923847 0.0
114
+ C C80 1 0.37941891 0.52831623 0.36216686 1 -0.046078 -8.9e-05 -0.082456 -0.069157 -0.000101 3.965759 0.0
115
+ C C81 1 0.62058725 0.47168437 0.63783282 1 -0.046474 -8.9e-05 -0.082489 -0.069211 -0.000101 3.965894 0.0
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+ C C82 1 0.41456781 0.59162021 0.45832092 1 0.039188 1.6e-05 -0.080966 -0.12441 3.6e-05 3.961152 0.0
117
+ C C83 1 0.58543381 0.40837855 0.54167965 1 0.039514 1.6e-05 -0.080899 -0.124382 3.6e-05 3.96119 0.0
118
+ S S84 1 0.24171099 0.75888280 0.00476757 1 0.118597 0.027632 -0.174156 -0.343151 0.017517 2.250703 0.017
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+ S S85 1 0.75829236 0.24116571 0.99522932 1 0.118866 0.027655 -0.174263 -0.343225 0.01753 2.25105 0.017
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+ S S87 1 0.29653330 0.29130004 0.10011998 1 0.143337 -0.040806 -0.166731 -0.318636 -0.026146 2.263866 -0.023
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+ N N88 1 0.42192582 0.62504717 0.02657212 1 -1.272637 0.068618 -0.441874 -0.522587 0.04677 3.433396 0.055
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+ N N89 1 0.57804926 0.37496372 0.97342803 1 -1.273574 0.068627 -0.441938 -0.522546 0.046772 3.432581 0.055
124
+ N N90 1 0.89787171 0.61284710 0.99781407 1 -1.315275 -0.067486 -0.4468 -0.520909 -0.045522 3.376127 -0.053
125
+ N N91 1 0.10210593 0.38713677 0.00217536 1 -1.314457 -0.067472 -0.446657 -0.520716 -0.045521 3.375883 -0.053
126
+ N N92 1 0.97830143 0.49252645 0.84390300 1 -1.217372 -0.097515 -0.334905 -0.189413 -0.067707 3.650878 -0.085
127
+ N N93 1 0.02170686 0.50747713 0.15609404 1 -1.217491 -0.097508 -0.334841 -0.189269 -0.067701 3.650816 -0.085
128
+ N N94 1 0.89216328 0.24274938 0.64546428 1 -1.229708 -0.001227 -0.396613 -0.384386 -0.000701 3.586152 -0.001
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+ N N95 1 0.10783790 0.75724349 0.35453901 1 -1.229402 -0.001227 -0.396769 -0.384728 -0.000701 3.586085 -0.001
130
+ N N96 1 0.62221401 0.54736560 0.14208071 1 -1.194493 0.102307 -0.327198 -0.188086 0.070255 3.622466 0.089
131
+ N N97 1 0.37777598 0.45265169 0.85791773 1 -1.195051 0.102307 -0.327304 -0.187992 0.070251 3.622308 0.089
132
+ N N98 1 0.76500699 0.83031710 0.31151726 1 -1.259529 0.001246 -0.398488 -0.389161 0.000692 3.580494 0.001
133
+ N N99 1 0.23500916 0.16968712 0.68848153 1 -1.259375 0.001246 -0.398468 -0.389239 0.000692 3.580595 0.001
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+ N N100 1 0.48312356 0.78768438 0.56564173 1 0.376056 -3.9e-05 0.053576 0.511775 -1.2e-05 4.206539 0.0
135
+ N N101 1 0.51687484 0.21231343 0.43435992 1 0.375855 -3.9e-05 0.053655 0.511976 -1.2e-05 4.206509 0.0
136
+ O O102 1 0.85023122 0.27189792 0.47348068 1 -1.159921 -0.000397 -0.285521 -0.480605 -0.000257 2.135411 0.0
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+ O O103 1 0.14977685 0.72809316 0.52651807 1 -1.160058 -0.000397 -0.28558 -0.480628 -0.000257 2.135698 0.0
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+ O O104 1 0.84753674 0.82830625 0.48220774 1 -1.150158 0.000357 -0.28879 -0.472725 0.000226 2.095372 0.0
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+ O O105 1 0.15247463 0.17168833 0.51779459 1 -1.150078 0.000357 -0.288816 -0.472724 0.000226 2.095477 0.0
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+ O O106 1 0.51600618 0.73201983 0.64024037 1 -0.466379 -0.000155 -0.125849 -0.33609 -0.000142 1.973153 0.0
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142
+ O O108 1 0.48157546 0.89714656 0.57162478 1 -0.504626 -3.7e-05 -0.140093 -0.359205 -1.8e-05 2.004725 0.0
143
+ O O109 1 0.51842887 0.10285182 0.42838065 1 -0.504756 -3.7e-05 -0.140141 -0.359325 -1.8e-05 2.004698 0.0
qmof_database/relaxed_structures/qmof-6d42025.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BiH9C5SNClO2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.57147611
5
+ _cell_length_b 7.23758139
6
+ _cell_length_c 10.12511757
7
+ _cell_angle_alpha 89.99954043
8
+ _cell_angle_beta 105.42037218
9
+ _cell_angle_gamma 90.00017138
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BiH9C5SNClO2
12
+ _chemical_formula_sum 'Bi2 H18 C10 S2 N2 Cl2 O4'
13
+ _cell_volume 464.23076430
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
+ Bi Bi0 1 0.40332929 0.50134588 0.05742624 1 0 1.319204 0 2.35075 0 0 1.143885 0 2.829057 0 0 1.200916 0 2.795287 0 0 0.673013 1.102477 0 2.854918 0
49
+ Bi Bi1 1 0.59667671 0.00134267 0.94258089 1 0 1.319226 0 2.35079 0 0 1.143898 0 2.829094 0 0 1.200907 0 2.79532 0 0 0.673032 1.10249 0 2.854957 0
50
+ H H2 1 0.29089891 0.67577427 0.28578415 1 0 0.30356 0 0.886323 0 0 0.296631 0 0.93423 0 0 0.302777 0 0.93055 0 0 0.302828 0.292179 0 0.937086 0
51
+ H H3 1 0.70909311 0.17576701 0.71422262 1 0 0.303564 0 0.886324 0 0 0.296624 0 0.934257 0 0 0.30277 0 0.930571 0 0 0.302827 0.292172 0 0.937111 0
52
+ H H4 1 0.09821541 0.72871651 0.14585200 1 0 0.319946 0 0.913685 0 0 0.301639 0 0.978031 0 0 0.310383 0 0.971052 0 0 0.291853 0.295315 0 0.983297 0
53
+ H H5 1 0.90179219 0.22872064 0.85414124 1 0 0.319963 0 0.913668 0 0 0.3017 0 0.977976 0 0 0.310454 0 0.970988 0 0 0.291865 0.295372 0 0.983256 0
54
+ H H6 1 0.95219472 0.51004580 0.27973021 1 0 0.084513 0 0.938312 0 0 0.09445 0 1.000796 0 0 0.096529 0 0.999724 0 0 0.105928 0.093119 0 1.001463 0
55
+ H H7 1 0.04780324 0.01004636 0.72026664 1 0 0.08452 0 0.938357 0 0 0.094447 0 1.000842 0 0 0.096525 0 0.999771 0 0 0.105922 0.093116 0 1.00151 0
56
+ H H8 1 0.03100292 0.07345836 0.23330214 1 0 0.115412 0 0.971354 0 0 0.131242 0 1.040525 0 0 0.133379 0 1.039903 0 0 0.081143 0.12974 0 1.040961 0
57
+ H H9 1 0.96899821 0.57346069 0.76669191 1 0 0.115455 0 0.971365 0 0 0.131258 0 1.040559 0 0 0.1334 0 1.039924 0 0 0.081142 0.129757 0 1.040994 0
58
+ H H10 1 0.19294196 0.05020953 0.40354709 1 0 0.109371 0 0.937071 0 0 0.133689 0 0.992125 0 0 0.135192 0 0.991885 0 0 0.085836 0.132738 0 0.992087 0
59
+ H H11 1 0.80704978 0.55021885 0.59645147 1 0 0.109358 0 0.93713 0 0 0.133715 0 0.992136 0 0 0.135214 0 0.991899 0 0 0.085851 0.132766 0 0.992095 0
60
+ H H12 1 0.95514387 0.18189976 0.37066800 1 0 0.110705 0 0.946251 0 0 0.131606 0 1.008834 0 0 0.133091 0 1.008751 0 0 0.086368 0.130347 0 1.009155 0
61
+ H H13 1 0.04484794 0.68190666 0.62932586 1 0 0.110701 0 0.946291 0 0 0.131605 0 1.008872 0 0 0.133085 0 1.008794 0 0 0.086368 0.130348 0 1.009191 0
62
+ H H14 1 0.40726129 0.30291648 0.52597779 1 0 0.105329 0 0.964398 0 0 0.125914 0 1.029352 0 0 0.127584 0 1.028637 0 0 0.080582 0.124273 0 1.030592 0
63
+ H H15 1 0.59273242 0.80291969 0.47402754 1 0 0.105295 0 0.964378 0 0 0.125871 0 1.029349 0 0 0.127534 0 1.028641 0 0 0.080551 0.124231 0 1.030587 0
64
+ H H16 1 0.41292784 0.52392857 0.45422665 1 0 0.093807 0 0.976256 0 0 0.112107 0 1.045355 0 0 0.113636 0 1.044782 0 0 0.080633 0.111246 0 1.045369 0
65
+ H H17 1 0.58706070 0.02393391 0.54577053 1 0 0.093761 0 0.976304 0 0 0.112049 0 1.045423 0 0 0.113578 0 1.04485 0 0 0.080614 0.111189 0 1.045437 0
66
+ H H18 1 0.18574132 0.44909635 0.50492078 1 0 0.110203 0 0.947305 0 0 0.134829 0 1.00326 0 0 0.135837 0 1.004094 0 0 0.087426 0.134052 0 1.003268 0
67
+ H H19 1 0.81424604 0.94910268 0.49507179 1 0 0.110297 0 0.947159 0 0 0.134915 0 1.003123 0 0 0.135923 0 1.003956 0 0 0.087432 0.134143 0 1.003125 0
68
+ C C20 1 0.94500998 0.38919434 0.08625131 1 0 0.679126 0 3.782704 0 0 0.620882 0 4.087903 0 0 0.656613 0 4.079137 0 0 0.226276 0.596326 0 4.093359 0
69
+ C C21 1 0.05500108 0.88919118 0.91375048 1 0 0.679219 0 3.782877 0 0 0.620938 0 4.088095 0 0 0.656643 0 4.079336 0 0 0.226246 0.596378 0 4.09356 0
70
+ C C22 1 0.06814873 0.46575111 0.22533118 1 0 -0.018921 0 3.606063 0 0 -0.043645 0 3.844247 0 0 -0.04569 0 3.857757 0 0 -0.002673 -0.041985 0 3.834812 0
71
+ C C23 1 0.93185295 0.96575601 0.77466861 1 0 -0.01893 0 3.606024 0 0 -0.043628 0 3.844216 0 0 -0.045676 0 3.85774 0 0 -0.002595 -0.041966 0 3.834772 0
72
+ C C24 1 0.21509936 0.31989130 0.31600369 1 0 0.21438 0 3.513503 0 0 0.24235 0 3.758877 0 0 0.245631 0 3.778099 0 0 -0.000976 0.24019 0 3.745695 0
73
+ C C25 1 0.78489901 0.81989820 0.68399638 1 0 0.214547 0 3.513392 0 0 0.242466 0 3.758808 0 0 0.245746 0 3.778028 0 0 -0.00093 0.240305 0 3.745629 0
74
+ C C26 1 0.09055531 0.14572513 0.33098816 1 0 -0.342036 0 3.650651 0 0 -0.421868 0 3.887445 0 0 -0.424835 0 3.896493 0 0 -0.252278 -0.419495 0 3.881167 0
75
+ C C27 1 0.90943806 0.64573254 0.66900715 1 0 -0.342153 0 3.650819 0 0 -0.421971 0 3.8876 0 0 -0.424926 0 3.896645 0 0 -0.252344 -0.4196 0 3.88132 0
76
+ C C28 1 0.31032051 0.40533216 0.45748798 1 0 -0.340477 0 3.676251 0 0 -0.42325 0 3.917355 0 0 -0.426181 0 3.927486 0 0 -0.251456 -0.4208 0 3.910635 0
77
+ C C29 1 0.68967797 0.90533901 0.54251360 1 0 -0.340541 0 3.676208 0 0 -0.423284 0 3.917327 0 0 -0.42621 0 3.927461 0 0 -0.251425 -0.420836 0 3.910602 0
78
+ S S30 1 0.43681707 0.25283231 0.24337153 1 0 -0.454427 0 1.897948 0 0 -0.423936 0 2.229783 0 0 -0.440307 0 2.227105 0 0 -0.182164 -0.412168 0 2.232631 0
79
+ S S31 1 0.56318452 0.75283919 0.75663737 1 0 -0.454501 0 1.898003 0 0 -0.424013 0 2.229851 0 0 -0.440382 0 2.227177 0 0 -0.182173 -0.412244 0 2.232702 0
80
+ N N32 1 0.19236269 0.62300423 0.19840109 1 0 -0.611541 0 3.143136 0 0 -0.551931 0 3.361534 0 0 -0.571748 0 3.364021 0 0 -0.590329 -0.538555 0 3.359916 0
81
+ N N33 1 0.80764026 0.12300455 0.80160384 1 0 -0.611566 0 3.143291 0 0 -0.551936 0 3.361473 0 0 -0.571752 0 3.363955 0 0 -0.590345 -0.538561 0 3.359853 0
82
+ Cl Cl34 1 0.66573884 0.76274629 0.20179903 1 0 -0.538719 0 0.924918 0 0 -0.489458 0 1.177078 0 0 -0.507795 0 1.162163 0 0 -0.242352 -0.476278 0 1.189211 0
83
+ Cl Cl35 1 0.33427079 0.26275227 0.79821905 1 0 -0.538701 0 0.924941 0 0 -0.489431 0 1.177081 0 0 -0.507788 0 1.162204 0 0 -0.242339 -0.476251 0 1.189213 0
84
+ O O36 1 0.03544849 0.39592789 0.98894488 1 0 -0.599098 0 2.047843 0 0 -0.527684 0 2.281198 0 0 -0.557265 0 2.274962 0 0 -0.281464 -0.507052 0 2.285907 0
85
+ O O37 1 0.96456572 0.89592484 0.01105640 1 0 -0.599159 0 2.047944 0 0 -0.527715 0 2.281291 0 0 -0.557217 0 2.275001 0 0 -0.281478 -0.507083 0 2.285997 0
86
+ O O38 1 0.76344357 0.32047370 0.07309707 1 0 -0.660326 0 2.096044 0 0 -0.587477 0 2.347067 0 0 -0.617776 0 2.340844 0 0 -0.298211 -0.565695 0 2.350731 0
87
+ O O39 1 0.23655627 0.82047779 0.92689732 1 0 -0.660368 0 2.096298 0 0 -0.587485 0 2.347303 0 0 -0.617798 0 2.341118 0 0 -0.298201 -0.565702 0 2.35097 0
qmof_database/relaxed_structures/qmof-6dd6876.cif ADDED
@@ -0,0 +1,325 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH27C34N3O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.13462369
5
+ _cell_length_b 16.79723167
6
+ _cell_length_c 19.70724770
7
+ _cell_angle_alpha 89.99949666
8
+ _cell_angle_beta 100.42395261
9
+ _cell_angle_gamma 90.00019174
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH27C34N3O8
12
+ _chemical_formula_sum 'Ni4 H108 C136 N12 O32'
13
+ _cell_volume 3625.03157294
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Ni Ni0 1 0.71713553 0.26894251 0.27248379 1 1.170187 1.550125 0.66878 0.724368 1.780599 2.63339 1.535
35
+ Ni Ni1 1 0.28285687 0.76894430 0.22751424 1 1.170049 1.550125 0.668778 0.724335 1.780607 2.633575 1.535
36
+ Ni Ni2 1 0.28285736 0.73105868 0.72750643 1 1.170108 1.550121 0.668785 0.72437 1.780599 2.633259 1.535
37
+ Ni Ni3 1 0.71714765 0.23105987 0.77248892 1 1.170061 1.550126 0.668868 0.724501 1.780605 2.633412 1.535
38
+ H H4 1 0.28749641 0.17218893 0.55303557 1 0.629776 1.2e-05 0.340974 0.380493 1.6e-05 0.859873 0.0
39
+ H H5 1 0.71247618 0.67220309 0.94697142 1 0.629359 1.2e-05 0.340926 0.380465 1.6e-05 0.859809 0.0
40
+ H H6 1 0.71249545 0.82780988 0.44696012 1 0.62955 1.2e-05 0.340976 0.380525 1.6e-05 0.85993 0.0
41
+ H H7 1 0.28754739 0.32778560 0.05304040 1 0.628887 1.2e-05 0.340954 0.38055 1.6e-05 0.859762 0.0
42
+ H H8 1 0.69033941 0.18436126 0.16216797 1 0.620563 0.000485 0.318308 0.397319 0.000387 0.883901 0.0
43
+ H H9 1 0.30967934 0.68436434 0.33782898 1 0.620478 0.000486 0.318366 0.397372 0.000387 0.883994 0.0
44
+ H H10 1 0.30967819 0.81564053 0.83782240 1 0.62033 0.000486 0.318286 0.397269 0.000387 0.884074 0.0
45
+ H H11 1 0.69033801 0.31564161 0.66217353 1 0.620369 0.000486 0.318291 0.397274 0.000387 0.884026 0.0
46
+ H H12 1 0.83438280 0.21176163 0.18841979 1 0.642354 -1e-05 0.282201 0.368819 0.000111 0.982988 0.0
47
+ H H13 1 0.16562754 0.71176229 0.31158923 1 0.642452 -1e-05 0.282188 0.368766 0.000112 0.983075 0.0
48
+ H H14 1 0.16562915 0.78824195 0.81157808 1 0.642561 -1e-05 0.282219 0.36885 0.000111 0.983013 0.0
49
+ H H15 1 0.83438966 0.28823950 0.68842088 1 0.642334 -1e-05 0.282222 0.368786 0.000111 0.983003 0.0
50
+ H H16 1 0.81067489 0.76327849 0.22430818 1 0.035421 0.000119 0.092088 0.091754 2.1e-05 1.058083 0.0
51
+ H H17 1 0.18932581 0.26328443 0.27568622 1 0.035446 0.000119 0.092117 0.091827 2.1e-05 1.05789 0.0
52
+ H H18 1 0.18932433 0.23672152 0.77568577 1 0.035484 0.000119 0.092098 0.091841 2.1e-05 1.057832 0.0
53
+ H H19 1 0.81067150 0.73671141 0.72431158 1 0.035638 0.000119 0.092093 0.09191 2.1e-05 1.057689 0.0
54
+ H H20 1 0.62093058 0.83995126 0.18020052 1 0.059861 0.000145 0.092888 0.096839 3.3e-05 1.034871 0.0
55
+ H H21 1 0.37906298 0.33995717 0.31979507 1 0.060014 0.000145 0.092917 0.096968 3.3e-05 1.034885 0.0
56
+ H H22 1 0.37906879 0.16004458 0.81978584 1 0.059835 0.000145 0.092964 0.097013 3.3e-05 1.034715 0.0
57
+ H H23 1 0.62093503 0.66002617 0.68021347 1 0.060176 0.000145 0.092952 0.096959 3.3e-05 1.034589 0.0
58
+ H H24 1 0.63161272 0.98925208 0.17594223 1 0.084596 9.5e-05 0.094873 0.096451 2.5e-05 1.017356 0.0
59
+ H H25 1 0.36838293 0.48925852 0.32405958 1 0.084554 9.5e-05 0.094943 0.096466 2.5e-05 1.017297 0.0
60
+ H H26 1 0.36838101 0.01074554 0.82405164 1 0.084537 9.5e-05 0.094914 0.096445 2.5e-05 1.017409 0.0
61
+ H H27 1 0.63163512 0.51072481 0.67595367 1 0.084434 9.5e-05 0.09492 0.096418 2.5e-05 1.017332 0.0
62
+ H H28 1 0.82553040 0.05814630 0.21221224 1 0.068126 0.000618 0.095361 0.112829 0.00047 1.085845 0.0
63
+ H H29 1 0.17446410 0.55815020 0.28779064 1 0.067888 0.000618 0.095497 0.113049 0.00047 1.085633 0.0
64
+ H H30 1 0.17446412 0.94185013 0.78778780 1 0.067919 0.000618 0.095458 0.113012 0.00047 1.085638 0.0
65
+ H H31 1 0.82555851 0.44184385 0.71222311 1 0.068308 0.000618 0.095433 0.113015 0.00047 1.085679 0.0
66
+ H H32 1 0.97785646 0.09654408 0.28547198 1 0.06086 3.7e-05 0.100662 0.075004 -5.9e-05 1.007106 0.0
67
+ H H33 1 0.02213547 0.59654781 0.21452729 1 0.060808 3.7e-05 0.100644 0.074972 -5.9e-05 1.007131 0.0
68
+ H H34 1 0.02213992 0.90345651 0.71452674 1 0.060685 3.7e-05 0.100659 0.075011 -5.9e-05 1.007082 0.0
69
+ H H35 1 0.97787776 0.40345993 0.78549812 1 0.059741 3.7e-05 0.100643 0.074963 -5.9e-05 1.006972 0.0
70
+ H H36 1 0.02644450 0.09024480 0.20443268 1 0.094316 0.000119 0.107531 0.08555 6.5e-05 0.963801 0.0
71
+ H H37 1 0.97355647 0.59024979 0.29557117 1 0.094184 0.000119 0.107546 0.085571 6.5e-05 0.963722 0.0
72
+ H H38 1 0.97354912 0.90975223 0.79556676 1 0.094371 0.000119 0.107555 0.085638 6.5e-05 0.963637 0.0
73
+ H H39 1 0.02644125 0.40974307 0.70445155 1 0.0947 0.000119 0.107538 0.085374 6.5e-05 0.963867 0.0
74
+ H H40 1 0.12605193 0.10268169 0.39421195 1 0.095947 -6e-05 0.098899 0.100585 -0.000104 1.049173 0.0
75
+ H H41 1 0.87393711 0.60270092 0.10579558 1 0.095745 -6e-05 0.098893 0.10062 -0.000104 1.049396 0.0
76
+ H H42 1 0.87394266 0.89732070 0.60578505 1 0.095928 -6e-05 0.098947 0.10067 -0.000104 1.049134 0.0
77
+ H H43 1 0.12608445 0.39730384 0.89422515 1 0.096266 -6e-05 0.098916 0.100574 -0.000104 1.049337 0.0
78
+ H H44 1 0.48352506 0.18805457 0.37802549 1 0.140255 0.000117 0.104557 0.104263 6.9e-05 1.056542 0.0
79
+ H H45 1 0.51646127 0.68805975 0.12199075 1 0.140161 0.000117 0.104576 0.104232 6.9e-05 1.05653 0.0
80
+ H H46 1 0.51647486 0.81192996 0.62197920 1 0.140485 0.000117 0.104561 0.104231 6.9e-05 1.056575 0.0
81
+ H H47 1 0.48355880 0.31193430 0.87801307 1 0.139807 0.000117 0.10461 0.104302 6.9e-05 1.056528 0.0
82
+ H H48 1 0.24175981 0.10705558 0.19699803 1 0.111819 3.5e-05 0.109376 0.112039 -9e-06 1.001104 0.0
83
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84
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223
+ C C189 1 0.05125647 0.67432879 0.04654121 1 0.012373 0.004236 -0.079553 -0.174476 0.002303 3.930487 0.003
224
+ C C190 1 0.05126633 0.82567615 0.54653473 1 0.011805 0.004234 -0.079539 -0.174313 0.002303 3.930483 0.003
225
+ C C191 1 0.94872865 0.32567121 0.95347151 1 0.012107 0.004234 -0.079508 -0.174178 0.002302 3.930388 0.003
226
+ C C192 1 0.88794503 0.22310769 0.40150082 1 0.463979 -0.005688 0.052511 0.093228 -0.006417 3.94034 -0.004
227
+ C C193 1 0.11205264 0.72310448 0.09850269 1 0.464292 -0.005689 0.052588 0.093221 -0.006418 3.940421 -0.004
228
+ C C194 1 0.11205969 0.77689826 0.59849272 1 0.46504 -0.005687 0.052375 0.092838 -0.006417 3.94043 -0.004
229
+ C C195 1 0.88794165 0.27689552 0.90150900 1 0.464046 -0.005689 0.052402 0.092903 -0.006417 3.940392 -0.004
230
+ C C196 1 0.68220342 0.42743374 0.33527176 1 0.426714 -0.003815 0.045635 0.091924 -0.004562 3.941864 -0.002
231
+ C C197 1 0.31779418 0.92743209 0.16471651 1 0.427305 -0.003812 0.045657 0.092168 -0.004559 3.941669 -0.002
232
+ C C198 1 0.31779592 0.57256865 0.66471662 1 0.427279 -0.003814 0.045674 0.09211 -0.004561 3.941635 -0.002
233
+ C C199 1 0.68220699 0.07256435 0.83527157 1 0.42726 -0.003812 0.045534 0.091831 -0.00456 3.941856 -0.002
234
+ C C200 1 0.63388801 0.48126199 0.37658145 1 -0.09841 0.005294 -0.084489 -0.183432 0.002943 3.910291 0.004
235
+ C C201 1 0.36610334 0.98126444 0.12340625 1 -0.098244 0.005295 -0.084547 -0.183636 0.002943 3.90988 0.004
236
+ C C202 1 0.36611495 0.51873861 0.62340885 1 -0.098697 0.005294 -0.084499 -0.183531 0.002943 3.910062 0.004
237
+ C C203 1 0.63388787 0.01873140 0.87657669 1 -0.098752 0.005294 -0.084412 -0.183192 0.002944 3.910178 0.004
238
+ C C204 1 0.58093485 0.45312724 0.43167756 1 -0.000634 -0.005998 0.00804 0.150595 -0.006511 4.026495 -0.004
239
+ C C205 1 0.41906464 0.95312622 0.06831072 1 -0.000531 -0.005996 0.008249 0.151006 -0.006509 4.02632 -0.004
240
+ C C206 1 0.41906721 0.54686919 0.56831163 1 -0.000348 -0.005996 0.00826 0.151106 -0.006509 4.02624 -0.004
241
+ C C207 1 0.58092838 0.04686545 0.93167291 1 -0.000563 -0.005997 0.008071 0.150602 -0.00651 4.026425 -0.004
242
+ C C208 1 0.52669797 0.50968629 0.47293173 1 0.031031 -0.002645 -0.075592 -0.114921 -0.00299 3.948159 -0.001
243
+ C C209 1 0.47329032 0.00968353 0.02705510 1 -0.071589 -0.00266 -0.075726 -0.11557 -0.002988 3.948149 -0.001
244
+ C C210 1 0.47330128 0.49031371 0.52706070 1 -0.072123 -0.002661 -0.075802 -0.115542 -0.002989 3.948481 -0.001
245
+ C C211 1 0.52669266 0.99030517 0.97292694 1 0.030741 -0.002645 -0.075576 -0.114944 -0.00299 3.947818 -0.001
246
+ C C212 1 0.58205068 0.37032009 0.44295486 1 0.011735 0.005296 -0.080188 -0.172507 0.003071 3.918871 0.004
247
+ C C213 1 0.41793400 0.87032513 0.05703092 1 0.011626 0.005295 -0.080301 -0.172769 0.003069 3.91917 0.004
248
+ C C214 1 0.41793779 0.62967575 0.55702778 1 0.011651 0.005297 -0.080414 -0.172992 0.00307 3.918901 0.004
249
+ C C215 1 0.58205257 0.12966892 0.94295506 1 0.012895 0.005294 -0.080223 -0.172553 0.00307 3.919104 0.004
250
+ C C216 1 0.63065752 0.32097772 0.39872080 1 0.451908 -0.003257 0.042036 0.081318 -0.003915 3.978136 -0.002
251
+ C C217 1 0.36933067 0.82097921 0.10126623 1 0.451628 -0.003257 0.042127 0.081582 -0.003914 3.977807 -0.002
252
+ C C218 1 0.36932913 0.67901990 0.60126164 1 0.452058 -0.003258 0.042169 0.08159 -0.003912 3.978034 -0.002
253
+ C C219 1 0.63066586 0.17901722 0.89872490 1 0.450698 -0.003255 0.042019 0.081342 -0.003915 3.978101 -0.002
254
+ C C220 1 0.69999276 0.36194301 0.14308423 1 0.456726 -0.004159 0.046132 0.094378 -0.00478 3.938891 -0.003
255
+ C C221 1 0.29999710 0.86194588 0.35691588 1 0.456331 -0.004159 0.046087 0.094129 -0.004779 3.938943 -0.003
256
+ C C222 1 0.29999557 0.63806235 0.85690500 1 0.454403 -0.004158 0.046129 0.09424 -0.00478 3.939148 -0.003
257
+ C C223 1 0.70000650 0.13806187 0.64308769 1 0.456381 -0.004158 0.046115 0.094075 -0.00478 3.93887 -0.003
258
+ C C224 1 0.65421023 0.41386905 0.09034155 1 -0.044082 0.004897 -0.078424 -0.155246 0.002798 3.918089 0.004
259
+ C C225 1 0.34577985 0.91386254 0.40965463 1 -0.044027 0.004894 -0.078308 -0.155104 0.002797 3.918467 0.004
260
+ C C226 1 0.34577448 0.58614703 0.90964626 1 -0.043782 0.004894 -0.078306 -0.15521 0.002797 3.918138 0.004
261
+ C C227 1 0.65422561 0.08614163 0.59034761 1 -0.044649 0.004895 -0.078354 -0.155173 0.002797 3.918132 0.004
262
+ C C228 1 0.53690136 0.44612544 0.08675618 1 0.023134 -0.006868 0.007415 0.148528 -0.007438 4.041603 -0.004
263
+ C C229 1 0.46308688 0.94612035 0.41324464 1 0.023431 -0.006871 0.007256 0.14844 -0.007441 4.041636 -0.004
264
+ C C230 1 0.46308235 0.55388706 0.91323559 1 0.023501 -0.006869 0.007048 0.148338 -0.00744 4.040886 -0.004
265
+ C C231 1 0.53691847 0.05387906 0.58676317 1 0.023189 -0.00687 0.007266 0.148505 -0.00744 4.041392 -0.004
266
+ C C232 1 0.48097819 0.49729184 0.03057954 1 0.026462 -0.003242 -0.07936 -0.117201 -0.003609 3.968202 -0.002
267
+ C C233 1 0.51901564 0.99728391 0.46942303 1 0.02634 -0.003242 -0.079245 -0.117031 -0.003609 3.967859 -0.002
268
+ C C234 1 0.51900265 0.50271828 0.96941851 1 -0.080947 -0.003261 -0.079179 -0.116732 -0.00361 3.967211 -0.002
269
+ C C235 1 0.48099616 0.00271371 0.53058244 1 -0.08029 -0.003261 -0.07925 -0.116867 -0.003611 3.967613 -0.002
270
+ C C236 1 0.47311936 0.42488112 0.13946464 1 -0.022904 0.00458 -0.086477 -0.186499 0.002534 3.941416 0.004
271
+ C C237 1 0.52686708 0.92488207 0.36053157 1 -0.022699 0.004581 -0.086481 -0.186381 0.002534 3.941723 0.004
272
+ C C238 1 0.52686806 0.57512662 0.86052448 1 -0.023007 0.00458 -0.086405 -0.186367 0.002533 3.941512 0.004
273
+ C C239 1 0.47313832 0.07512031 0.63947371 1 -0.023034 0.00458 -0.086526 -0.186528 0.002533 3.941857 0.004
274
+ C C240 1 0.52464435 0.37125244 0.19002277 1 0.460208 -0.004952 0.048687 0.098029 -0.005692 3.953703 -0.003
275
+ C C241 1 0.47534197 0.87126094 0.30997281 1 0.45997 -0.004952 0.048798 0.098145 -0.005692 3.953712 -0.003
276
+ C C242 1 0.47534844 0.62874816 0.80997251 1 0.45933 -0.004947 0.048822 0.098242 -0.005688 3.954032 -0.003
277
+ C C243 1 0.52465712 0.12874323 0.69002772 1 0.459743 -0.00495 0.048868 0.098323 -0.00569 3.953724 -0.003
278
+ C C244 1 0.99693520 0.04006403 0.50246532 1 -0.007397 -0.00397 -0.078296 -0.11547 -0.004418 3.95429 -0.002
279
+ C C245 1 0.00305159 0.54005705 0.99754673 1 -0.101145 -0.003984 -0.078274 -0.115568 -0.004419 3.954162 -0.002
280
+ C C246 1 0.00305368 0.95994549 0.49754223 1 -0.112997 -0.003987 -0.078261 -0.115458 -0.00442 3.954105 -0.002
281
+ C C247 1 0.99693712 0.45994057 0.00246942 1 -0.007178 -0.003972 -0.07809 -0.115111 -0.00442 3.954122 -0.002
282
+ N N248 1 0.67846372 0.34818789 0.34495887 1 -1.199744 0.083578 -0.331336 -0.226236 0.048631 3.594761 0.074
283
+ N N249 1 0.32151987 0.84818813 0.15503304 1 -1.200003 0.083568 -0.331445 -0.226647 0.048626 3.594777 0.074
284
+ N N250 1 0.32152102 0.65181569 0.65502742 1 -1.200371 0.083573 -0.331461 -0.226568 0.048626 3.594715 0.074
285
+ N N251 1 0.67847477 0.15180771 0.84496143 1 -1.200158 0.083572 -0.331287 -0.226243 0.048628 3.594618 0.074
286
+ N N252 1 0.63654286 0.33997835 0.19221306 1 -1.213867 0.071115 -0.32929 -0.230693 0.041707 3.592873 0.064
287
+ N N253 1 0.36344337 0.83998782 0.30778326 1 -1.213698 0.071121 -0.329348 -0.230789 0.041709 3.592687 0.064
288
+ N N254 1 0.36345369 0.66002046 0.80777756 1 -1.212811 0.071121 -0.329348 -0.230729 0.041708 3.592913 0.064
289
+ N N255 1 0.63655389 0.16002052 0.69221758 1 -1.213299 0.071124 -0.329385 -0.230868 0.041711 3.59275 0.064
290
+ N N256 1 0.80345365 0.19500800 0.34941671 1 -1.203877 0.069261 -0.326828 -0.209736 0.040937 3.571665 0.062
291
+ N N257 1 0.19654489 0.69500801 0.15058507 1 -1.203869 0.069261 -0.326803 -0.209686 0.040936 3.571698 0.062
292
+ N N258 1 0.19654651 0.80499677 0.65057582 1 -1.203562 0.069267 -0.326838 -0.209632 0.040939 3.571564 0.062
293
+ N N259 1 0.80345678 0.30499735 0.84942386 1 -1.203666 0.069259 -0.326862 -0.209847 0.040935 3.571704 0.062
294
+ O O260 1 0.55836057 0.21310393 0.27976750 1 -1.171175 0.069387 -0.33008 -0.585936 0.03915 2.460324 0.064
295
+ O O261 1 0.44164145 0.71311329 0.22024569 1 -1.171182 0.069378 -0.33005 -0.585875 0.039147 2.460319 0.064
296
+ O O262 1 0.44164042 0.78689369 0.72022969 1 -1.171235 0.069365 -0.330077 -0.585872 0.039136 2.460407 0.064
297
+ O O263 1 0.55836944 0.28689565 0.77975917 1 -1.171221 0.069378 -0.33008 -0.585986 0.039146 2.460326 0.064
298
+ O O264 1 0.46436089 0.15408033 0.18005396 1 -1.186841 -0.000934 -0.345831 -0.569321 -0.001966 2.082871 -0.001
299
+ O O265 1 0.53561457 0.65406862 0.31995223 1 -1.187139 -0.000935 -0.345824 -0.569378 -0.001966 2.083001 -0.001
300
+ O O266 1 0.53562815 0.84592087 0.81994549 1 -1.18683 -0.000934 -0.346045 -0.569606 -0.001965 2.082251 -0.001
301
+ O O267 1 0.46437257 0.34592721 0.68005057 1 -1.187256 -0.000935 -0.345848 -0.569384 -0.001966 2.082787 -0.001
302
+ O O268 1 0.25504901 0.15088741 0.50695085 1 -1.138308 7.1e-05 -0.338812 -0.498467 3.7e-05 2.253559 0.0
303
+ O O269 1 0.74494276 0.65089938 0.99305534 1 -1.137426 7.1e-05 -0.338705 -0.498393 3.8e-05 2.252936 0.0
304
+ O O270 1 0.74495937 0.84911498 0.49304258 1 -1.138093 7.1e-05 -0.339006 -0.49877 3.7e-05 2.253072 0.0
305
+ O O271 1 0.25509270 0.34908694 0.00695675 1 -1.137034 7.1e-05 -0.338651 -0.49838 3.7e-05 2.253465 0.0
306
+ O O272 1 0.43373690 0.20680820 0.49326364 1 -1.143056 6.5e-05 -0.285584 -0.484761 2e-05 2.119873 0.0
307
+ O O273 1 0.56623308 0.70682004 0.00674968 1 -1.142765 6.5e-05 -0.285604 -0.484595 2e-05 2.120122 0.0
308
+ O O274 1 0.56625308 0.79318109 0.50673489 1 -1.14305 6.5e-05 -0.285395 -0.484468 2e-05 2.120186 0.0
309
+ O O275 1 0.43378693 0.29316627 0.99325719 1 -1.142265 6.5e-05 -0.285494 -0.484431 2e-05 2.119673 0.0
310
+ O O276 1 0.04266402 0.98493301 0.26220103 1 -1.079559 0.000332 -0.184774 -0.206189 0.000129 2.523808 0.0
311
+ O O277 1 0.95732884 0.48493688 0.23780254 1 -1.078691 0.000331 -0.184745 -0.206222 0.000129 2.523671 0.0
312
+ O O278 1 0.95732408 0.01506401 0.73779984 1 -1.079029 0.000332 -0.184711 -0.206091 0.000129 2.523742 0.0
313
+ O O279 1 0.04268657 0.51506253 0.76220535 1 -1.078821 0.000332 -0.184677 -0.205976 0.000129 2.523559 0.0
314
+ O O280 1 0.12114885 0.82920943 0.22374060 1 -1.141645 0.076597 -0.313234 -0.55794 0.043147 2.391542 0.071
315
+ O O281 1 0.87883829 0.32921748 0.27625438 1 -1.141208 0.07658 -0.313168 -0.557894 0.043142 2.391734 0.071
316
+ O O282 1 0.87885021 0.17078522 0.77626146 1 -1.141639 0.076583 -0.313211 -0.55803 0.043141 2.391581 0.071
317
+ O O283 1 0.12115913 0.67078490 0.72373837 1 -1.141013 0.076585 -0.313133 -0.557913 0.043147 2.391474 0.071
318
+ O O284 1 0.04329400 0.76231992 0.30604412 1 -1.180727 -0.000257 -0.338543 -0.569758 -0.001241 2.117989 0.0
319
+ O O285 1 0.95670197 0.26232423 0.19395790 1 -1.180517 -0.000256 -0.338599 -0.569948 -0.001241 2.118045 0.0
320
+ O O286 1 0.95670309 0.23768009 0.69396483 1 -1.18042 -0.000256 -0.338709 -0.570079 -0.001241 2.118009 0.0
321
+ O O287 1 0.04330186 0.73768411 0.80603453 1 -1.180443 -0.000256 -0.338692 -0.569991 -0.001241 2.117789 0.0
322
+ O O288 1 0.75932522 0.18353481 0.20049830 1 -1.226493 0.066125 -0.557016 -0.728141 0.037471 2.189102 0.057
323
+ O O289 1 0.24068056 0.68353933 0.29950639 1 -1.226564 0.066126 -0.557052 -0.728136 0.037474 2.18939 0.057
324
+ O O290 1 0.24068403 0.81646817 0.79949776 1 -1.226449 0.066126 -0.557 -0.728109 0.037472 2.189238 0.057
325
+ O O291 1 0.75933118 0.31646901 0.70050212 1 -1.226351 0.06613 -0.557047 -0.728078 0.037473 2.189244 0.057
qmof_database/relaxed_structures/qmof-6f05745.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CsH11C12N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.94334892
5
+ _cell_length_b 11.42732276
6
+ _cell_length_c 13.91209568
7
+ _cell_angle_alpha 91.05831337
8
+ _cell_angle_beta 103.07024001
9
+ _cell_angle_gamma 85.48820583
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CsH11C12N2O7
12
+ _chemical_formula_sum 'Cs2 H22 C24 N4 O14'
13
+ _cell_volume 763.15188959
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
+ Cs Cs0 1 0.78336338 0.95590695 0.86328083 1 0 0.927946 0 0.567285 0 0 0.868771 0 0.805114 0 0 0.887033 0 0.776068 0 0 0.849795 0.854982 0 0.826123 0
49
+ Cs Cs1 1 0.21663571 0.04409137 0.13672146 1 0 0.927925 0 0.567273 0 0 0.868735 0 0.805128 0 0 0.887 0 0.776087 0 0 0.849782 0.854946 0 0.826139 0
50
+ H H2 1 0.32209667 0.59024046 0.28217735 1 0 0.114944 0 0.963583 0 0 0.125231 0 1.024268 0 0 0.129029 0 1.023263 0 0 0.105348 0.122483 0 1.02526 0
51
+ H H3 1 0.67791884 0.40976292 0.71782566 1 0 0.114932 0 0.963613 0 0 0.125228 0 1.024293 0 0 0.129024 0 1.023286 0 0 0.105351 0.122479 0 1.025287 0
52
+ H H4 1 0.44946122 0.76594940 0.20661394 1 0 0.102229 0 0.958157 0 0 0.108013 0 1.026518 0 0 0.111072 0 1.023342 0 0 0.107891 0.105849 0 1.028692 0
53
+ H H5 1 0.55056464 0.23405416 0.79339218 1 0 0.102219 0 0.958151 0 0 0.107988 0 1.026517 0 0 0.111056 0 1.023332 0 0 0.107875 0.105825 0 1.02869 0
54
+ H H6 1 0.96920213 0.54654861 0.05491407 1 0 0.104316 0 0.970908 0 0 0.113164 0 1.032253 0 0 0.115888 0 1.029639 0 0 0.108913 0.111119 0 1.034189 0
55
+ H H7 1 0.03080115 0.45345032 0.94508503 1 0 0.104232 0 0.970934 0 0 0.113093 0 1.032263 0 0 0.115816 0 1.029652 0 0 0.108918 0.111048 0 1.034198 0
56
+ H H8 1 0.84120509 0.36845427 0.12925612 1 0 0.126238 0 0.936038 0 0 0.136881 0 0.992305 0 0 0.140877 0 0.990726 0 0 0.113542 0.134117 0 0.993518 0
57
+ H H9 1 0.15879190 0.63154553 0.87074330 1 0 0.126269 0 0.935989 0 0 0.136959 0 0.992194 0 0 0.140961 0 0.990605 0 0 0.113565 0.134171 0 0.993436 0
58
+ H H10 1 0.68397804 0.60451348 0.68565529 1 0 0.376523 0 0.930133 0 0 0.342728 0 1.01372 0 0 0.35619 0 1.000703 0 0 0.291081 0.333335 0 1.02258 0
59
+ H H11 1 0.31601887 0.39548805 0.31434439 1 0 0.376526 0 0.930077 0 0 0.342725 0 1.013678 0 0 0.356187 0 1.000663 0 0 0.291083 0.333332 0 1.022537 0
60
+ H H12 1 0.19455150 0.55377085 0.53549937 1 0 0.122685 0 0.940731 0 0 0.133265 0 0.997427 0 0 0.13731 0 0.996072 0 0 0.110422 0.130488 0 0.998363 0
61
+ H H13 1 0.80543326 0.44622450 0.46449615 1 0 0.12269 0 0.940709 0 0 0.133267 0 0.997404 0 0 0.137313 0 0.996048 0 0 0.110405 0.130491 0 0.998337 0
62
+ H H14 1 0.24668603 0.69456049 0.40718279 1 0 0.110312 0 0.955813 0 0 0.118157 0 1.017438 0 0 0.121327 0 1.014563 0 0 0.11144 0.11577 0 1.019657 0
63
+ H H15 1 0.75330281 0.30543649 0.59281332 1 0 0.110346 0 0.955799 0 0 0.118218 0 1.017393 0 0 0.121388 0 1.014519 0 0 0.111454 0.115854 0 1.019585 0
64
+ H H16 1 0.60847188 0.93092354 0.48461920 1 0 0.104334 0 0.969557 0 0 0.110348 0 1.037103 0 0 0.113225 0 1.034042 0 0 0.108838 0.10822 0 1.039382 0
65
+ H H17 1 0.39152510 0.06907626 0.51538023 1 0 0.104329 0 0.969561 0 0 0.110342 0 1.037107 0 0 0.113219 0 1.034045 0 0 0.108848 0.108217 0 1.039381 0
66
+ H H18 1 0.54774590 0.79000186 0.61097318 1 0 0.122996 0 0.946926 0 0 0.132834 0 1.003984 0 0 0.13656 0 1.003274 0 0 0.113492 0.130167 0 1.004711 0
67
+ H H19 1 0.45225108 0.20999794 0.38902624 1 0 0.122982 0 0.946912 0 0 0.132812 0 1.003993 0 0 0.136535 0 1.003281 0 0 0.113495 0.130145 0 1.004718 0
68
+ H H20 1 0.67092717 0.24481209 0.23132205 1 0 0.416852 0 0.894262 0 0 0.384708 0 0.960545 0 0 0.396631 0 0.943296 0 0 0.278291 0.376203 0 0.972827 0
69
+ H H21 1 0.32906766 0.75518949 0.76867746 1 0 0.416866 0 0.894237 0 0 0.384722 0 0.960521 0 0 0.396643 0 0.943277 0 0 0.278321 0.376219 0 0.972801 0
70
+ H H22 1 0.79929182 0.11857729 0.27420163 1 0 0.392368 0 0.923049 0 0 0.362761 0 0.987589 0 0 0.372715 0 0.972763 0 0 0.276709 0.355648 0 0.998192 0
71
+ H H23 1 0.20070290 0.88142560 0.72580025 1 0 0.392355 0 0.923071 0 0 0.36275 0 0.987608 0 0 0.372705 0 0.972782 0 0 0.276717 0.355639 0 0.998208 0
72
+ C C24 1 0.57185008 0.46584740 0.21177916 1 0 0.414937 0 3.813482 0 0 0.399705 0 4.074201 0 0 0.422944 0 4.082835 0 0 0.110324 0.384095 0 4.067831 0
73
+ C C25 1 0.42815099 0.53415417 0.78822015 1 0 0.415046 0 3.813416 0 0 0.399823 0 4.074138 0 0 0.423062 0 4.082773 0 0 0.110364 0.384215 0 4.067764 0
74
+ C C26 1 0.46425204 0.58123524 0.23259251 1 0 -0.206706 0 3.701395 0 0 -0.225226 0 3.956452 0 0 -0.23832 0 3.977517 0 0 -0.105928 -0.216698 0 3.942245 0
75
+ C C27 1 0.53575944 0.41876579 0.76740907 1 0 -0.206722 0 3.701491 0 0 -0.225267 0 3.956554 0 0 -0.238356 0 3.977612 0 0 -0.105911 -0.21674 0 3.942351 0
76
+ C C28 1 0.53358583 0.67903595 0.19007800 1 0 -0.058164 0 3.756115 0 0 -0.0863 0 4.018969 0 0 -0.079797 0 4.038075 0 0 -0.079855 -0.09007 0 4.00568 0
77
+ C C29 1 0.46643188 0.32096479 0.80992480 1 0 -0.058116 0 3.756141 0 0 -0.086217 0 4.01898 0 0 -0.079723 0 4.038082 0 0 -0.079811 -0.089989 0 4.00569 0
78
+ C C30 1 0.71438624 0.66611291 0.12469794 1 0 0.038225 0 3.727914 0 0 0.028168 0 3.982541 0 0 0.01744 0 4.008001 0 0 0.068675 0.034784 0 3.96549 0
79
+ C C31 1 0.28562523 0.33388798 0.87530434 1 0 0.038222 0 3.727944 0 0 0.028146 0 3.98258 0 0 0.017417 0 4.00804 0 0 0.068687 0.034764 0 3.965528 0
80
+ C C32 1 0.82519681 0.55338363 0.10359826 1 0 -0.064424 0 3.761401 0 0 -0.089215 0 4.020513 0 0 -0.082773 0 4.03962 0 0 -0.077646 -0.092813 0 4.007214 0
81
+ C C33 1 0.17480643 0.44661617 0.89640097 1 0 -0.064254 0 3.761378 0 0 -0.08904 0 4.020509 0 0 -0.082596 0 4.039614 0 0 -0.077623 -0.092636 0 4.007199 0
82
+ C C34 1 0.75478423 0.45541671 0.14535608 1 0 -0.18609 0 3.681986 0 0 -0.208728 0 3.939689 0 0 -0.220404 0 3.958486 0 0 -0.097691 -0.201211 0 3.926882 0
83
+ C C35 1 0.24521479 0.54458391 0.85464365 1 0 -0.186227 0 3.681925 0 0 -0.208914 0 3.939629 0 0 -0.220596 0 3.958426 0 0 -0.097753 -0.201378 0 3.92683 0
84
+ C C36 1 0.86406456 0.66058045 0.57997563 1 0 0.393 0 3.788301 0 0 0.380107 0 4.049618 0 0 0.400544 0 4.059668 0 0 0.111012 0.366201 0 4.042629 0
85
+ C C37 1 0.13592418 0.33941797 0.42002214 1 0 0.393032 0 3.788479 0 0 0.380178 0 4.049723 0 0 0.400609 0 4.059782 0 0 0.111059 0.366271 0 4.042734 0
86
+ C C38 1 0.06524231 0.63591376 0.52257301 1 0 -0.183326 0 3.699005 0 0 -0.206342 0 3.958202 0 0 -0.216302 0 3.975868 0 0 -0.097507 -0.199986 0 3.946202 0
87
+ C C39 1 0.93474653 0.36408308 0.47742381 1 0 -0.18329 0 3.699042 0 0 -0.206315 0 3.958239 0 0 -0.216273 0 3.975908 0 0 -0.097487 -0.19996 0 3.946246 0
88
+ C C40 1 0.09487495 0.71383484 0.45194765 1 0 -0.059906 0 3.753991 0 0 -0.084198 0 4.013264 0 0 -0.077927 0 4.031058 0 0 -0.073956 -0.087727 0 4.00095 0
89
+ C C41 1 0.90510976 0.28616123 0.54804869 1 0 -0.059991 0 3.753975 0 0 -0.084339 0 4.013243 0 0 -0.078068 0 4.031034 0 0 -0.073976 -0.087885 0 4.000921 0
90
+ C C42 1 0.92867371 0.82050528 0.43897305 1 0 0.038628 0 3.747719 0 0 0.018754 0 4.005856 0 0 0.008253 0 4.031928 0 0 0.064734 0.025188 0 3.988419 0
91
+ C C43 1 0.07131504 0.17949314 0.56102472 1 0 0.038617 0 3.747771 0 0 0.018786 0 4.005828 0 0 0.008286 0 4.0319 0 0 0.064686 0.025217 0 3.988397 0
92
+ C C44 1 0.73409188 0.84804149 0.49715211 1 0 -0.053219 0 3.762354 0 0 -0.08764 0 4.035719 0 0 -0.081536 0 4.054425 0 0 -0.078793 -0.091437 0 4.02298 0
93
+ C C45 1 0.26590099 0.15195770 0.50284614 1 0 -0.05322 0 3.762393 0 0 -0.08765 0 4.035739 0 0 -0.081547 0 4.054444 0 0 -0.078782 -0.091447 0 4.022999 0
94
+ C C46 1 0.70192993 0.76974919 0.56709111 1 0 -0.210352 0 3.723876 0 0 -0.226686 0 3.977956 0 0 -0.23855 0 3.998333 0 0 -0.100276 -0.218812 0 3.964234 0
95
+ C C47 1 0.29806086 0.23025004 0.43290696 1 0 -0.210321 0 3.723964 0 0 -0.226671 0 3.978036 0 0 -0.238526 0 3.99841 0 0 -0.100299 -0.218797 0 3.964315 0
96
+ N N48 1 0.78517963 0.76515464 0.07933860 1 0 0.496242 0 3.920327 0 0 0.534954 0 4.202624 0 0 0.556835 0 4.214233 0 0 0.00553 0.520423 0 4.19459 0
97
+ N N49 1 0.21483600 0.23484600 0.92066474 1 0 0.49612 0 3.920328 0 0 0.534843 0 4.202629 0 0 0.556725 0 4.214236 0 0 0.005455 0.520312 0 4.194595 0
98
+ N N50 1 0.96017147 0.90353232 0.36826386 1 0 0.477564 0 3.944779 0 0 0.534667 0 4.199601 0 0 0.557185 0 4.209366 0 0 0.036622 0.519772 0 4.192897 0
99
+ N N51 1 0.03982135 0.09646759 0.63173522 1 0 0.477495 0 3.944639 0 0 0.534635 0 4.19937 0 0 0.557151 0 4.209136 0 0 0.036639 0.519741 0 4.192664 0
100
+ O O52 1 0.50629616 0.37303396 0.25209474 1 0 -0.583875 0 2.041502 0 0 -0.520193 0 2.25333 0 0 -0.54831 0 2.247925 0 0 -0.306031 -0.500297 0 2.256389 0
101
+ O O53 1 0.49370071 0.62696844 0.74790506 1 0 -0.583926 0 2.041485 0 0 -0.520249 0 2.25332 0 0 -0.548363 0 2.247915 0 0 -0.306071 -0.500357 0 2.256384 0
102
+ O O54 1 0.68263286 0.86686074 0.09650616 1 0 -0.542258 0 1.796016 0 0 -0.523533 0 2.026646 0 0 -0.539114 0 2.022563 0 0 -0.29001 -0.51259 0 2.029357 0
103
+ O O55 1 0.31738277 0.13313977 0.90349789 1 0 -0.542296 0 1.796019 0 0 -0.52357 0 2.026635 0 0 -0.539134 0 2.02251 0 0 -0.29002 -0.512629 0 2.029348 0
104
+ O O56 1 0.95060491 0.75221288 0.02222400 1 0 -0.456568 0 1.737177 0 0 -0.431624 0 1.945196 0 0 -0.444199 0 1.94153 0 0 -0.217863 -0.423049 0 1.947603 0
105
+ O O57 1 0.04940860 0.24778883 0.97777859 1 0 -0.456492 0 1.737163 0 0 -0.431562 0 1.945177 0 0 -0.444147 0 1.941525 0 0 -0.217825 -0.422987 0 1.947586 0
106
+ O O58 1 0.83296366 0.57956011 0.64224343 1 0 -0.50594 0 2.141566 0 0 -0.45689 0 2.365595 0 0 -0.481595 0 2.359106 0 0 -0.323211 -0.439426 0 2.369394 0
107
+ O O59 1 0.16703124 0.42043974 0.35775582 1 0 -0.505984 0 2.141514 0 0 -0.456941 0 2.365525 0 0 -0.481644 0 2.359041 0 0 -0.323227 -0.439477 0 2.369323 0
108
+ O O60 1 0.13415256 0.88076621 0.31612654 1 0 -0.416067 0 1.754603 0 0 -0.405483 0 1.95887 0 0 -0.41737 0 1.955046 0 0 -0.190542 -0.397323 0 1.961478 0
109
+ O O61 1 0.86584430 0.11923604 0.68387397 1 0 -0.415994 0 1.754629 0 0 -0.405424 0 1.958863 0 0 -0.417314 0 1.955042 0 0 -0.190504 -0.397265 0 1.96147 0
110
+ O O62 1 0.81131903 0.99947829 0.36122488 1 0 -0.43174 0 1.806486 0 0 -0.408224 0 2.008534 0 0 -0.422176 0 2.003834 0 0 -0.15862 -0.398685 0 2.011761 0
111
+ O O63 1 0.18867378 0.00052147 0.63877491 1 0 -0.431729 0 1.806346 0 0 -0.408248 0 2.008392 0 0 -0.4222 0 2.003694 0 0 -0.158647 -0.39871 0 2.01162 0
112
+ O O64 1 0.75179723 0.16628691 0.21376359 1 0 -0.92167 0 1.811732 0 0 -0.872882 0 1.978279 0 0 -0.892644 0 1.947059 0 0 -0.774728 -0.858673 0 2.00041 0
113
+ O O65 1 0.24820175 0.83371429 0.78623768 1 0 -0.921675 0 1.81173 0 0 -0.87289 0 1.978276 0 0 -0.892652 0 1.947059 0 0 -0.774771 -0.858679 0 2.000407 0
qmof_database/relaxed_structures/qmof-7885ed1.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H13C14SI3N5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.23815696
5
+ _cell_length_b 10.62641162
6
+ _cell_length_c 11.08504527
7
+ _cell_angle_alpha 76.95559221
8
+ _cell_angle_beta 86.15258180
9
+ _cell_angle_gamma 69.69844808
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H13C14SI3N5
12
+ _chemical_formula_sum 'Cu6 H26 C28 S2 I6 N10'
13
+ _cell_volume 994.19113839
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.41250187 0.27807878 0.76119851 1 0 0.270576 0 2.217498 0 0 0.173687 0 2.718176 0 0 0.17837 0 2.669293 0 0 0.344579 0.173167 0 2.748796 0
49
+ Cu Cu1 1 0.58749763 0.72192066 0.23880006 1 0 0.270568 0 2.217574 0 0 0.17368 0 2.718271 0 0 0.178368 0 2.669385 0 0 0.344574 0.173164 0 2.748892 0
50
+ Cu Cu2 1 0.10173066 0.49492141 0.58110020 1 0 0.232338 0 2.181738 0 0 0.150516 0 2.668683 0 0 0.163825 0 2.61053 0 0 0.242086 0.142886 0 2.708045 0
51
+ Cu Cu3 1 0.89826834 0.50508214 0.41889659 1 0 0.232343 0 2.181714 0 0 0.150521 0 2.668663 0 0 0.163833 0 2.610516 0 0 0.242071 0.14289 0 2.708031 0
52
+ Cu Cu4 1 0.21015889 0.18576482 0.68948654 1 0 0.252791 0 2.133427 0 0 0.179173 0 2.597215 0 0 0.193628 0 2.540988 0 0 0.238844 0.170624 0 2.634598 0
53
+ Cu Cu5 1 0.78984209 0.81423360 0.31051307 1 0 0.252735 0 2.133466 0 0 0.179109 0 2.597274 0 0 0.193577 0 2.541025 0 0 0.238819 0.170561 0 2.634655 0
54
+ H H6 1 0.46817047 0.17079121 0.03291715 1 0 0.075105 0 0.951701 0 0 0.079732 0 1.022616 0 0 0.083528 0 1.018391 0 0 0.10329 0.076467 0 1.026514 0
55
+ H H7 1 0.53183169 0.82920411 0.96708217 1 0 0.075063 0 0.951849 0 0 0.079742 0 1.02269 0 0 0.083537 0 1.018465 0 0 0.103289 0.076475 0 1.026587 0
56
+ H H8 1 0.60257416 0.20627026 0.20148256 1 0 0.094853 0 0.996428 0 0 0.099853 0 1.068792 0 0 0.102679 0 1.068539 0 0 0.09117 0.097896 0 1.068884 0
57
+ H H9 1 0.39742682 0.79372815 0.79851705 1 0 0.094829 0 0.996498 0 0 0.099835 0 1.068855 0 0 0.102659 0 1.068604 0 0 0.091165 0.097874 0 1.068944 0
58
+ H H10 1 0.74974337 0.37420971 0.14818899 1 0 0.095431 0 0.949183 0 0 0.104271 0 1.013816 0 0 0.106251 0 1.013213 0 0 0.099141 0.102439 0 1.014983 0
59
+ H H11 1 0.25025238 0.62579384 0.85180980 1 0 0.095465 0 0.949179 0 0 0.104286 0 1.013832 0 0 0.106266 0 1.013229 0 0 0.099152 0.102454 0 1.014993 0
60
+ H H12 1 0.77134620 0.47928619 0.92550939 1 0 0.110763 0 0.956852 0 0 0.120118 0 1.017377 0 0 0.123558 0 1.016315 0 0 0.0972 0.11677 0 1.019893 0
61
+ H H13 1 0.22864699 0.52071838 0.07448933 1 0 0.110692 0 0.957005 0 0 0.120079 0 1.017478 0 0 0.123526 0 1.01641 0 0 0.097183 0.116729 0 1.019994 0
62
+ H H14 1 0.73203713 0.49141049 0.71296217 1 0 0.103547 0 0.963576 0 0 0.115395 0 1.031734 0 0 0.117332 0 1.030419 0 0 0.105731 0.11383 0 1.032821 0
63
+ H H15 1 0.26796198 0.50858998 0.28703710 1 0 0.103518 0 0.963555 0 0 0.115355 0 1.031731 0 0 0.117291 0 1.030417 0 0 0.105705 0.113787 0 1.032821 0
64
+ H H16 1 0.70977695 0.34115157 0.68460653 1 0 0.105914 0 0.919513 0 0 0.119294 0 0.986638 0 0 0.121103 0 0.984577 0 0 0.120226 0.117772 0 0.988502 0
65
+ H H17 1 0.29022068 0.65884992 0.31539440 1 0 0.105897 0 0.919488 0 0 0.119275 0 0.986616 0 0 0.121081 0 0.984559 0 0 0.120227 0.117757 0 0.988476 0
66
+ H H18 1 0.52232861 0.71782127 0.61323917 1 0 0.138798 0 0.967246 0 0 0.145544 0 1.034916 0 0 0.150001 0 1.030956 0 0 0.11711 0.142122 0 1.037926 0
67
+ H H19 1 0.47767011 0.28218022 0.38676080 1 0 0.138826 0 0.967228 0 0 0.145573 0 1.034901 0 0 0.150031 0 1.030939 0 0 0.117117 0.142151 0 1.037911 0
68
+ H H20 1 0.08356946 0.80819281 0.49888842 1 0 0.110627 0 0.987513 0 0 0.117817 0 1.062093 0 0 0.119843 0 1.061585 0 0 0.091541 0.116186 0 1.062572 0
69
+ H H21 1 0.91642807 0.19181177 0.50111095 1 0 0.110673 0 0.987427 0 0 0.117841 0 1.061997 0 0 0.119867 0 1.061487 0 0 0.091572 0.116203 0 1.062495 0
70
+ H H22 1 0.23703716 0.83230706 0.40157937 1 0 0.116739 0 0.942176 0 0 0.129473 0 1.007239 0 0 0.131504 0 1.006462 0 0 0.097545 0.1278 0 1.007916 0
71
+ H H23 1 0.76296452 0.16769239 0.59842268 1 0 0.116712 0 0.942176 0 0 0.129415 0 1.007252 0 0 0.131439 0 1.006481 0 0 0.097529 0.127744 0 1.007924 0
72
+ H H24 1 0.02675381 0.78098534 0.68307381 1 0 0.102509 0 1.001824 0 0 0.11215 0 1.067526 0 0 0.11507 0 1.066686 0 0 0.088348 0.109013 0 1.070264 0
73
+ H H25 1 0.97325329 0.21901411 0.31692611 1 0 0.102532 0 1.001724 0 0 0.112164 0 1.067454 0 0 0.115086 0 1.066612 0 0 0.088295 0.109026 0 1.070198 0
74
+ H H26 1 0.84853847 0.81673120 0.85850172 1 0 0.094683 0 0.937577 0 0 0.105532 0 0.996511 0 0 0.109046 0 0.992992 0 0 0.097262 0.101859 0 1.001044 0
75
+ H H27 1 0.15146724 0.18326618 0.14149693 1 0 0.094769 0 0.937544 0 0 0.105594 0 0.996494 0 0 0.109108 0 0.992974 0 0 0.097272 0.101919 0 1.001029 0
76
+ H H28 1 0.81286893 0.01978957 0.95380605 1 0 0.106507 0 0.949378 0 0 0.118837 0 1.00552 0 0 0.121672 0 1.005535 0 0 0.103636 0.116844 0 1.005252 0
77
+ H H29 1 0.18713501 0.98020679 0.04619473 1 0 0.106502 0 0.949338 0 0 0.118832 0 1.005494 0 0 0.121667 0 1.005508 0 0 0.103615 0.116835 0 1.005224 0
78
+ H H30 1 0.97082897 0.16994163 0.87333064 1 0 0.066084 0 0.989156 0 0 0.073448 0 1.059125 0 0 0.075631 0 1.058041 0 0 0.09339 0.072005 0 1.059393 0
79
+ H H31 1 0.02917311 0.83005679 0.12667161 1 0 0.066094 0 0.989189 0 0 0.073457 0 1.059154 0 0 0.075639 0 1.05807 0 0 0.093378 0.072013 0 1.059417 0
80
+ C C32 1 0.53621912 0.23881875 0.01248542 1 0 0.127646 0 3.693505 0 0 0.100875 0 3.939788 0 0 0.107853 0 3.954712 0 0 0.039575 0.095985 0 3.930777 0
81
+ C C33 1 0.46377999 0.76118171 0.98751385 1 0 0.127681 0 3.693512 0 0 0.100897 0 3.939792 0 0 0.107875 0 3.954718 0 0 0.039577 0.096007 0 3.930776 0
82
+ C C34 1 0.61031802 0.26085895 0.10684848 1 0 -0.121625 0 3.735017 0 0 -0.133333 0 3.981233 0 0 -0.141081 0 4.004383 0 0 -0.090671 -0.128456 0 3.966077 0
83
+ C C35 1 0.38967783 0.73914151 0.89315008 1 0 -0.121558 0 3.735087 0 0 -0.133256 0 3.981289 0 0 -0.141005 0 4.004442 0 0 -0.090636 -0.128377 0 3.966123 0
84
+ C C36 1 0.69314375 0.35103236 0.07706240 1 0 0.00636 0 3.709665 0 0 -0.013067 0 3.960168 0 0 -0.009016 0 3.979674 0 0 -0.071806 -0.015678 0 3.947031 0
85
+ C C37 1 0.30685349 0.64897016 0.92293653 1 0 0.006321 0 3.709898 0 0 -0.013111 0 3.960424 0 0 -0.00906 0 3.979933 0 0 -0.071824 -0.015716 0 3.947277 0
86
+ C C38 1 0.70459841 0.41086295 0.95287231 1 0 -0.152933 0 3.71495 0 0 -0.168368 0 3.956185 0 0 -0.175777 0 3.977966 0 0 -0.085703 -0.163618 0 3.941888 0
87
+ C C39 1 0.29539418 0.58913750 0.04712465 1 0 -0.152878 0 3.715073 0 0 -0.168306 0 3.956309 0 0 -0.175719 0 3.978086 0 0 -0.085687 -0.163555 0 3.942014 0
88
+ C C40 1 0.63222036 0.37944202 0.86309109 1 0 0.21942 0 3.710121 0 0 0.22275 0 3.9539 0 0 0.228237 0 3.975439 0 0 0.11068 0.219061 0 3.939472 0
89
+ C C41 1 0.36777864 0.62056153 0.13690751 1 0 0.219318 0 3.710167 0 0 0.222584 0 3.954049 0 0 0.228068 0 3.975594 0 0 0.110618 0.218896 0 3.939632 0
90
+ C C42 1 0.65583884 0.43012480 0.72712109 1 0 -0.090342 0 3.628713 0 0 -0.169059 0 3.87271 0 0 -0.165924 0 3.879342 0 0 -0.042478 -0.171039 0 3.868396 0
91
+ C C43 1 0.34416255 0.56987259 0.27288052 1 0 -0.090264 0 3.628637 0 0 -0.168911 0 3.872532 0 0 -0.165771 0 3.879166 0 0 -0.042429 -0.170887 0 3.868233 0
92
+ C C44 1 0.45644931 0.65105822 0.61328594 1 0 -0.082101 0 3.609205 0 0 -0.152278 0 3.874586 0 0 -0.147831 0 3.886872 0 0 0.026426 -0.154951 0 3.866402 0
93
+ C C45 1 0.54354873 0.34894225 0.38671700 1 0 -0.082053 0 3.609208 0 0 -0.152255 0 3.874602 0 0 -0.147807 0 3.886886 0 0 0.026464 -0.154931 0 3.866419 0
94
+ C C46 1 0.31146621 0.67657624 0.56636798 1 0 0.164114 0 3.745285 0 0 0.163227 0 4.016168 0 0 0.164824 0 4.036028 0 0 0.087674 0.162021 0 4.003211 0
95
+ C C47 1 0.68852927 0.32342526 0.43363488 1 0 0.164033 0 3.745221 0 0 0.163143 0 4.016083 0 0 0.164739 0 4.035939 0 0 0.087634 0.161939 0 4.003123 0
96
+ C C48 1 0.20198588 0.80942059 0.49882543 1 0 -0.215884 0 3.679448 0 0 -0.24813 0 3.917548 0 0 -0.249368 0 3.927448 0 0 -0.149573 -0.246878 0 3.910595 0
97
+ C C49 1 0.79801363 0.19057886 0.50117585 1 0 -0.215817 0 3.679303 0 0 -0.247957 0 3.917289 0 0 -0.249186 0 3.927185 0 0 -0.149525 -0.246707 0 3.910329 0
98
+ C C50 1 0.09132658 0.95915838 0.68286651 1 0 0.175322 0 3.762726 0 0 0.178227 0 4.021701 0 0 0.18795 0 4.040659 0 0 0.106486 0.172304 0 4.00752 0
99
+ C C51 1 0.90867578 0.04084209 0.31713347 1 0 0.1752 0 3.76277 0 0 0.178146 0 4.021702 0 0 0.18787 0 4.040661 0 0 0.106485 0.172229 0 4.007525 0
100
+ C C52 1 0.01257168 0.86656865 0.72643360 1 0 -0.16894 0 3.750643 0 0 -0.186236 0 3.998266 0 0 -0.194774 0 4.019659 0 0 -0.102558 -0.181002 0 3.98403 0
101
+ C C53 1 0.98743070 0.13343183 0.27356908 1 0 -0.168763 0 3.750238 0 0 -0.186072 0 3.99785 0 0 -0.194609 0 4.019241 0 0 -0.102459 -0.180832 0 3.983611 0
102
+ C C54 1 0.91156237 0.88715170 0.82443517 1 0 0.011318 0 3.73866 0 0 -0.008089 0 3.990408 0 0 -0.000504 0 4.003773 0 0 -0.077383 -0.012141 0 3.981103 0
103
+ C C55 1 0.08844441 0.11284569 0.17556071 1 0 0.011109 0 3.738584 0 0 -0.008255 0 3.990322 0 0 -0.00067 0 4.003688 0 0 -0.077413 -0.012304 0 3.981021 0
104
+ C C56 1 0.89217450 0.99901582 0.87786103 1 0 -0.135593 0 3.764645 0 0 -0.151024 0 4.018786 0 0 -0.15792 0 4.038729 0 0 -0.099287 -0.146634 0 4.003692 0
105
+ C C57 1 0.10782650 0.00098260 0.12214218 1 0 -0.135517 0 3.764705 0 0 -0.150966 0 4.018847 0 0 -0.157863 0 4.03879 0 0 -0.09927 -0.146567 0 4.003753 0
106
+ C C58 1 0.97818294 0.08337561 0.83282530 1 0 0.119112 0 3.708264 0 0 0.092786 0 3.95602 0 0 0.100094 0 3.972993 0 0 0.027445 0.087857 0 3.943873 0
107
+ C C59 1 0.02182021 0.91662280 0.16717418 1 0 0.118999 0 3.708247 0 0 0.092685 0 3.955997 0 0 0.099997 0 3.972968 0 0 0.027409 0.087744 0 3.943881 0
108
+ S S60 1 0.21055057 0.95571082 0.55304286 1 0 0.039216 0 2.548091 0 0 0.044062 0 2.903237 0 0 0.040902 0 2.903353 0 0 0.023466 0.0447 0 2.902977 0
109
+ S S61 1 0.78945061 0.04429274 0.44695651 1 0 0.039151 0 2.548229 0 0 0.043978 0 2.903301 0 0 0.040796 0 2.903447 0 0 0.023396 0.044619 0 2.903038 0
110
+ I I62 1 0.50889750 0.04336135 0.70643153 1 0 -0.426351 0 1.531226 0 0 -0.3779 0 1.952185 0 0 -0.399006 0 1.920122 0 0 -0.22171 -0.362818 0 1.974319 0
111
+ I I63 1 0.49110456 0.95663705 0.29356621 1 0 -0.426328 0 1.531271 0 0 -0.377861 0 1.952224 0 0 -0.398971 0 1.920159 0 0 -0.221695 -0.362776 0 1.974362 0
112
+ I I64 1 0.11703463 0.37237517 0.83394079 1 0 -0.399655 0 1.517444 0 0 -0.345228 0 1.925592 0 0 -0.361014 0 1.887135 0 0 -0.200275 -0.333182 0 1.954465 0
113
+ I I65 1 0.88296418 0.62762324 0.16605625 1 0 -0.39963 0 1.517452 0 0 -0.345206 0 1.925609 0 0 -0.360995 0 1.887156 0 0 -0.200253 -0.333156 0 1.95448 0
114
+ I I66 1 0.16313943 0.30985910 0.44764871 1 0 -0.338962 0 1.956471 0 0 -0.292092 0 2.445816 0 0 -0.305026 0 2.396331 0 0 -0.151818 -0.281253 0 2.480816 0
115
+ I I67 1 0.83685889 0.69014343 0.55235105 1 0 -0.338927 0 1.956438 0 0 -0.29208 0 2.445813 0 0 -0.305011 0 2.396322 0 0 -0.151825 -0.281246 0 2.480806 0
116
+ N N68 1 0.54555769 0.29743593 0.89233461 1 0 -0.309432 0 3.323211 0 0 -0.243979 0 3.606441 0 0 -0.256421 0 3.6167 0 0 -0.351689 -0.236335 0 3.599392 0
117
+ N N69 1 0.45444032 0.70256454 0.10766382 1 0 -0.309392 0 3.323269 0 0 -0.24397 0 3.606579 0 0 -0.256412 0 3.61684 0 0 -0.351684 -0.236327 0 3.599533 0
118
+ N N70 1 0.51240490 0.51392615 0.65977022 1 0 0.09128 0 3.544202 0 0 0.204353 0 3.728129 0 0 0.19855 0 3.749557 0 0 -0.130187 0.207973 0 3.714148 0
119
+ N N71 1 0.48759638 0.48607433 0.34023072 1 0 0.091298 0 3.544246 0 0 0.204376 0 3.728169 0 0 0.19857 0 3.749601 0 0 -0.130177 0.207996 0 3.714193 0
120
+ N N72 1 0.40961230 0.45473343 0.64397614 1 0 -0.075886 0 3.137444 0 0 -0.061635 0 3.449759 0 0 -0.057669 0 3.450258 0 0 -0.156088 -0.064958 0 3.450162 0
121
+ N N73 1 0.59038711 0.54526910 0.35602356 1 0 -0.075929 0 3.137504 0 0 -0.061684 0 3.449823 0 0 -0.057721 0 3.450325 0 0 -0.156114 -0.065009 0 3.450228 0
122
+ N N74 1 0.28616114 0.55395460 0.58745694 1 0 -0.198124 0 3.230738 0 0 -0.15562 0 3.546153 0 0 -0.160373 0 3.550241 0 0 -0.256557 -0.153297 0 3.544912 0
123
+ N N75 1 0.71383433 0.44604690 0.41254412 1 0 -0.198126 0 3.230657 0 0 -0.155629 0 3.546073 0 0 -0.16038 0 3.550164 0 0 -0.25655 -0.153304 0 3.544831 0
124
+ N N76 1 0.07729737 0.06524852 0.73759305 1 0 -0.315238 0 3.327263 0 0 -0.245105 0 3.608852 0 0 -0.259767 0 3.617066 0 0 -0.365071 -0.235371 0 3.602957 0
125
+ N N77 1 0.92270392 0.93475196 0.26240969 1 0 -0.315126 0 3.327149 0 0 -0.245022 0 3.608739 0 0 -0.25969 0 3.616957 0 0 -0.364999 -0.235289 0 3.602849 0
qmof_database/relaxed_structures/qmof-7bff871.cif ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH14(CO)11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.73441940
5
+ _cell_length_b 13.68407160
6
+ _cell_length_c 15.81440000
7
+ _cell_angle_alpha 104.74322717
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH14(CO)11
12
+ _chemical_formula_sum 'Sr4 H56 C44 O44'
13
+ _cell_volume 1409.38237108
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Sr Sr0 1 0.25868897 0.26175389 0.39836977 1 0 1.609382 0 1.103221 0 0 1.453649 0 1.479803 0 0 1.490662 0 1.436494 0 1.68934 0 0.939184 1.426601 0 1.510333 0
50
+ Sr Sr1 1 0.75868307 0.23824771 0.60162954 1 0 1.60937 0 1.103285 0 0 1.453719 0 1.479708 0 0 1.49073 0 1.436395 0 1.68932 0 0.939179 1.426612 0 1.510336 0
51
+ Sr Sr2 1 0.74131112 0.73824478 0.60163102 1 0 1.609323 0 1.103346 0 0 1.453657 0 1.479825 0 0 1.49066 0 1.436518 0 1.689315 0 0.939178 1.42659 0 1.510383 0
52
+ Sr Sr3 1 0.24131256 0.76175323 0.39837111 1 0 1.609351 0 1.103251 0 0 1.453644 0 1.479791 0 0 1.490657 0 1.436476 0 1.689339 0 0.939184 1.426582 0 1.510348 0
53
+ H H4 1 0.45625760 0.08968426 0.43924075 1 0 0.411698 0 0.898057 0 0 0.378987 0 0.966651 0 0 0.39044 0 0.949694 0 0.636158 0 0.301168 0.370869 0 0.978671 0
54
+ H H5 1 0.95625022 0.41031961 0.56075843 1 0 0.411743 0 0.897966 0 0 0.379075 0 0.966498 0 0 0.390526 0 0.949545 0 0.636163 0 0.301214 0.370959 0 0.978516 0
55
+ H H6 1 0.54375289 0.91031592 0.56075973 1 0 0.41173 0 0.897999 0 0 0.379043 0 0.966575 0 0 0.390497 0 0.949615 0 0.6362 0 0.301205 0.370926 0 0.978595 0
56
+ H H7 1 0.04374839 0.58968208 0.43924239 1 0 0.411711 0 0.898021 0 0 0.37904 0 0.966561 0 0 0.390492 0 0.949605 0 0.636153 0 0.301206 0.370923 0 0.97858 0
57
+ H H8 1 0.56606068 0.06636018 0.34673238 1 0 0.421341 0 0.864962 0 0 0.386736 0 0.943465 0 0 0.397556 0 0.927344 0 0.64137 0 0.302012 0.378998 0 0.955005 0
58
+ H H9 1 0.06604875 0.43364066 0.65326677 1 0 0.421456 0 0.864896 0 0 0.38686 0 0.943313 0 0 0.39768 0 0.927191 0 0.641495 0 0.302068 0.379119 0 0.954858 0
59
+ H H10 1 0.43394684 0.93364000 0.65326811 1 0 0.421382 0 0.864962 0 0 0.386775 0 0.943423 0 0 0.397595 0 0.927301 0 0.641447 0 0.302025 0.379035 0 0.954965 0
60
+ H H11 1 0.93394985 0.56635876 0.34673165 1 0 0.421427 0 0.864923 0 0 0.386824 0 0.943362 0 0 0.397644 0 0.92724 0 0.641458 0 0.302044 0.379084 0 0.954905 0
61
+ H H12 1 0.16571436 0.45489499 0.33335875 1 0 0.428875 0 0.870976 0 0 0.403049 0 0.925966 0 0 0.413736 0 0.910445 0 0.647266 0 0.291116 0.395488 0 0.936952 0
62
+ H H13 1 0.66570995 0.04510434 0.66664069 1 0 0.428949 0 0.870863 0 0 0.403074 0 0.925926 0 0 0.413761 0 0.910404 0 0.647235 0 0.291115 0.395515 0 0.936907 0
63
+ H H14 1 0.83428573 0.54510443 0.66664473 1 0 0.428915 0 0.870913 0 0 0.403034 0 0.925983 0 0 0.413721 0 0.910461 0 0.647229 0 0.29112 0.395475 0 0.936963 0
64
+ H H15 1 0.33429905 0.95489357 0.33335676 1 0 0.42907 0 0.870688 0 0 0.403107 0 0.925883 0 0 0.413794 0 0.910362 0 0.647206 0 0.291133 0.39555 0 0.936861 0
65
+ H H16 1 0.16758535 0.37988784 0.24103359 1 0 0.428903 0 0.866426 0 0 0.401416 0 0.925308 0 0 0.410745 0 0.911347 0 0.646741 0 0.293811 0.394807 0 0.935209 0
66
+ H H17 1 0.66758539 0.12011225 0.75896538 1 0 0.428976 0 0.866352 0 0 0.401484 0 0.925243 0 0 0.410814 0 0.91128 0 0.646826 0 0.29382 0.394876 0 0.935144 0
67
+ H H18 1 0.83241623 0.62011007 0.75896702 1 0 0.428978 0 0.866345 0 0 0.401506 0 0.925195 0 0 0.410835 0 0.911234 0 0.646725 0 0.293852 0.394898 0 0.935095 0
68
+ H H19 1 0.33242509 0.87988793 0.24103447 1 0 0.429032 0 0.866274 0 0 0.401558 0 0.925129 0 0 0.410888 0 0.911166 0 0.646732 0 0.293867 0.394951 0 0.935027 0
69
+ H H20 1 0.24336025 0.49439237 0.52364967 1 0 0.425054 0 0.855372 0 0 0.401499 0 0.913449 0 0 0.409755 0 0.901353 0 0.62905 0 0.310903 0.39563 0 0.922066 0
70
+ H H21 1 0.74336624 0.00560772 0.47634994 1 0 0.425065 0 0.855348 0 0 0.40151 0 0.913435 0 0 0.409765 0 0.901339 0 0.629106 0 0.310901 0.39564 0 0.922052 0
71
+ H H22 1 0.75663538 0.50560857 0.47635161 1 0 0.425029 0 0.855367 0 0 0.401465 0 0.913485 0 0 0.409719 0 0.901392 0 0.629124 0 0.310881 0.395596 0 0.922102 0
72
+ H H23 1 0.25663237 0.99439019 0.52364751 1 0 0.425016 0 0.855294 0 0 0.401453 0 0.913479 0 0 0.409708 0 0.901384 0 0.629154 0 0.310887 0.395583 0 0.922096 0
73
+ H H24 1 0.38427069 0.42159248 0.56102318 1 0 0.425688 0 0.87507 0 0 0.392944 0 0.94191 0 0 0.404163 0 0.92538 0 0.648657 0 0.301502 0.384973 0 0.953657 0
74
+ H H25 1 0.88427222 0.07840987 0.43897756 1 0 0.425642 0 0.875129 0 0 0.392906 0 0.941961 0 0 0.404129 0 0.925425 0 0.648659 0 0.301493 0.384935 0 0.953706 0
75
+ H H26 1 0.61572643 0.57840921 0.43897890 1 0 0.425658 0 0.875113 0 0 0.392923 0 0.941942 0 0 0.404144 0 0.92541 0 0.648669 0 0.301505 0.384952 0 0.953689 0
76
+ H H27 1 0.11572193 0.92159031 0.56102166 1 0 0.425662 0 0.875099 0 0 0.392947 0 0.941895 0 0 0.404165 0 0.925366 0 0.648651 0 0.301504 0.384975 0 0.953644 0
77
+ H H28 1 0.27028165 0.01911356 0.82959275 1 0 0.393847 0 0.906691 0 0 0.359641 0 0.989811 0 0 0.372769 0 0.975612 0 0.64174 0 0.296711 0.350493 0 0.998934 0
78
+ H H29 1 0.77028170 0.48088502 0.17040273 1 0 0.393956 0 0.906584 0 0 0.359706 0 0.989766 0 0 0.37284 0 0.975528 0 0.641748 0 0.296695 0.350559 0 0.998889 0
79
+ H H30 1 0.72972586 0.98088662 0.17040204 1 0 0.393891 0 0.90668 0 0 0.359682 0 0.989806 0 0 0.372811 0 0.975567 0 0.641771 0 0.296708 0.350536 0 0.998929 0
80
+ H H31 1 0.22971988 0.51911743 0.82960078 1 0 0.394013 0 0.906527 0 0 0.359764 0 0.98971 0 0 0.372897 0 0.975454 0 0.641771 0 0.296709 0.350617 0 0.998834 0
81
+ H H32 1 0.76227210 0.20093796 0.99875251 1 0 0.10245 0 0.95841 0 0 0.110556 0 1.022131 0 0 0.113529 0 1.020572 0 0.099446 0 0.102788 0.108395 0 1.023337 0
82
+ H H33 1 0.26227205 0.29906289 0.00124031 1 0 0.102382 0 0.958527 0 0 0.110501 0 1.022229 0 0 0.113474 0 1.02067 0 0.099555 0 0.102785 0.108339 0 1.023436 0
83
+ H H34 1 0.23772502 0.79906751 0.00124407 1 0 0.102365 0 0.958496 0 0 0.110476 0 1.022217 0 0 0.113448 0 1.020659 0 0.099304 0 0.102784 0.108315 0 1.02342 0
84
+ H H35 1 0.73772210 0.70093654 0.99876001 1 0 0.102387 0 0.958492 0 0 0.11051 0 1.022188 0 0 0.113482 0 1.020631 0 0.099456 0 0.102791 0.108349 0 1.023393 0
85
+ H H36 1 0.81467305 0.27174593 0.15791591 1 0 0.110646 0 0.983315 0 0 0.119251 0 1.046316 0 0 0.12243 0 1.044945 0 0.089273 0 0.105651 0.116961 0 1.047462 0
86
+ H H37 1 0.31467598 0.22826247 0.84207794 1 0 0.110644 0 0.983315 0 0 0.119267 0 1.046286 0 0 0.122446 0 1.044917 0 0.089399 0 0.105687 0.116983 0 1.047426 0
87
+ H H38 1 0.18532555 0.72825727 0.84208144 1 0 0.11063 0 0.983367 0 0 0.119265 0 1.046322 0 0 0.122444 0 1.044953 0 0.089383 0 0.105668 0.116986 0 1.047456 0
88
+ H H39 1 0.68532411 0.77174300 0.15792307 1 0 0.110593 0 0.983387 0 0 0.119226 0 1.046355 0 0 0.122404 0 1.044988 0 0.089494 0 0.10566 0.116957 0 1.047475 0
89
+ H H40 1 0.20456403 0.07526408 0.04937473 1 0 0.122008 0 0.949338 0 0 0.134307 0 1.007278 0 0 0.137775 0 1.004736 0 0.10093 0 0.112503 0.131767 0 1.009293 0
90
+ H H41 1 0.70455962 0.42472694 0.95062289 1 0 0.122007 0 0.949429 0 0 0.134382 0 1.007284 0 0 0.137853 0 1.004739 0 0.100864 0 0.112532 0.131842 0 1.0093 0
91
+ H H42 1 0.79543309 0.92473384 0.95062273 1 0 0.121989 0 0.949412 0 0 0.134329 0 1.007303 0 0 0.137796 0 1.004766 0 0.100942 0 0.112516 0.131789 0 1.009317 0
92
+ H H43 1 0.29542562 0.57526492 0.04937893 1 0 0.121957 0 0.949475 0 0 0.134312 0 1.007341 0 0 0.137779 0 1.004806 0 0.100981 0 0.112496 0.131772 0 1.009355 0
93
+ H H44 1 0.13286372 0.99974326 0.17442349 1 0 0.114028 0 0.916873 0 0 0.125023 0 0.976106 0 0 0.126974 0 0.97439 0 0.136232 0 0.120708 0.123678 0 0.977431 0
94
+ H H45 1 0.63286673 0.50025550 0.82557437 1 0 0.114035 0 0.916869 0 0 0.125023 0 0.976131 0 0 0.126966 0 0.974412 0 0.136243 0 0.120716 0.123676 0 0.977458 0
95
+ H H46 1 0.86713637 0.00025466 0.82557396 1 0 0.114044 0 0.91689 0 0 0.125032 0 0.976144 0 0 0.126977 0 0.974432 0 0.136263 0 0.120731 0.123686 0 0.977468 0
96
+ H H47 1 0.36713930 0.49974468 0.17442738 1 0 0.114014 0 0.916936 0 0 0.125002 0 0.976181 0 0 0.126945 0 0.974467 0 0.136286 0 0.120717 0.123656 0 0.977504 0
97
+ H H48 1 0.97995382 0.09640128 0.15065829 1 0 0.090522 0 0.943371 0 0 0.10089 0 1.008601 0 0 0.102068 0 1.007794 0 0.091434 0 0.111359 0.10004 0 1.009357 0
98
+ H H49 1 0.47994486 0.40359881 0.84934575 1 0 0.090447 0 0.94333 0 0 0.100842 0 1.008558 0 0 0.102037 0 1.007721 0 0.091624 0 0.111309 0.099992 0 1.009313 0
99
+ H H50 1 0.02005667 0.90359814 0.84934329 1 0 0.090502 0 0.94332 0 0 0.100867 0 1.008564 0 0 0.102072 0 1.007721 0 0.091633 0 0.111346 0.100018 0 1.009318 0
100
+ H H51 1 0.52005374 0.59640440 0.15065856 1 0 0.090526 0 0.943279 0 0 0.100899 0 1.008501 0 0 0.102097 0 1.007664 0 0.091503 0 0.111354 0.100049 0 1.009254 0
101
+ H H52 1 0.71193220 0.38227722 0.30420392 1 0 0.11356 0 0.942316 0 0 0.121518 0 1.005756 0 0 0.124164 0 1.003428 0 0.159338 0 0.118954 0.11963 0 1.007541 0
102
+ H H53 1 0.21192918 0.11773118 0.69579309 1 0 0.113653 0 0.942328 0 0 0.121544 0 1.005792 0 0 0.124208 0 1.003464 0 0.159462 0 0.118932 0.119651 0 1.007578 0
103
+ H H54 1 0.28807383 0.61772447 0.69579183 1 0 0.113515 0 0.942419 0 0 0.121482 0 1.005833 0 0 0.12413 0 1.003513 0 0.159373 0 0.118934 0.119595 0 1.00762 0
104
+ H H55 1 0.78806645 0.88227127 0.30421042 1 0 0.113633 0 0.942356 0 0 0.121527 0 1.005827 0 0 0.12419 0 1.003504 0 0.159432 0 0.118932 0.119634 0 1.007609 0
105
+ H H56 1 0.86584599 0.27347789 0.28392458 1 0 0.083633 0 0.958059 0 0 0.092272 0 1.028651 0 0 0.093746 0 1.026906 0 0.071184 0 0.120033 0.091202 0 1.030031 0
106
+ H H57 1 0.36585040 0.22652824 0.71607194 1 0 0.083677 0 0.958055 0 0 0.092291 0 1.028638 0 0 0.093771 0 1.026899 0 0.071404 0 0.120051 0.091216 0 1.030016 0
107
+ H H58 1 0.13415707 0.72652002 0.71607351 1 0 0.083641 0 0.958114 0 0 0.092289 0 1.028679 0 0 0.093763 0 1.026939 0 0.071209 0 0.120042 0.091221 0 1.03006 0
108
+ H H59 1 0.63415415 0.77347345 0.28392951 1 0 0.083693 0 0.958022 0 0 0.092286 0 1.028649 0 0 0.093766 0 1.026914 0 0.071337 0 0.120074 0.091211 0 1.030027 0
109
+ C C60 1 0.45347785 0.09556326 0.91956015 1 0 0.652756 0 3.849086 0 0 0.603337 0 4.148977 0 0 0.636205 0 4.14125 0 1.523403 0 0.225489 0.581029 0 4.153734 0
110
+ C C61 1 0.95349125 0.40443305 0.08043609 1 0 0.652938 0 3.848873 0 0 0.603422 0 4.148893 0 0 0.636302 0 4.141151 0 1.522532 0 0.225533 0.581102 0 4.153671 0
111
+ C C62 1 0.54651333 0.90443768 0.08043923 1 0 0.652911 0 3.848919 0 0 0.603396 0 4.148958 0 0 0.636274 0 4.141215 0 1.523305 0 0.225543 0.581096 0 4.153706 0
112
+ C C63 1 0.04651180 0.59556864 0.91956662 1 0 0.653054 0 3.848846 0 0 0.603529 0 4.148872 0 0 0.636394 0 4.141151 0 1.522603 0 0.225495 0.581209 0 4.153652 0
113
+ C C64 1 0.48148471 0.13389541 0.01506798 1 0 -0.088211 0 3.827514 0 0 -0.067035 0 4.068347 0 0 -0.076817 0 4.093403 0 0.027337 0 -0.031362 -0.060642 0 4.05139 0
114
+ C C65 1 0.98148624 0.36610543 0.98492674 1 0 -0.08812 0 3.827342 0 0 -0.066951 0 4.068285 0 0 -0.076732 0 4.093332 0 0.026997 0 -0.031376 -0.060555 0 4.05133 0
115
+ C C66 1 0.51851389 0.86610779 0.98493001 1 0 -0.088193 0 3.827231 0 0 -0.067013 0 4.068168 0 0 -0.076799 0 4.09322 0 0.027438 0 -0.031427 -0.060625 0 4.051208 0
116
+ C C67 1 0.01850791 0.63389475 0.01507248 1 0 -0.088245 0 3.827497 0 0 -0.067034 0 4.068381 0 0 -0.076813 0 4.093427 0 0.027403 0 -0.031356 -0.060639 0 4.051426 0
117
+ C C68 1 0.65257593 0.18885880 0.04561773 1 0 -0.047297 0 3.750264 0 0 -0.077146 0 4.00508 0 0 -0.074112 0 4.023023 0 0.033695 0 -0.089706 -0.07893 0 3.992901 0
118
+ C C69 1 0.15257589 0.31113751 0.95437599 1 0 -0.047347 0 3.750472 0 0 -0.077207 0 4.005291 0 0 -0.074176 0 4.023234 0 0.033971 0 -0.08977 -0.07899 0 3.993114 0
119
+ C C70 1 0.34742564 0.81114365 0.95437946 1 0 -0.047202 0 3.750326 0 0 -0.077062 0 4.005169 0 0 -0.074026 0 4.02311 0 0.03376 0 -0.089692 -0.078844 0 3.992992 0
120
+ C C71 1 0.84742420 0.68886115 0.04562163 1 0 -0.047269 0 3.750419 0 0 -0.077147 0 4.005243 0 0 -0.074112 0 4.023185 0 0.033608 0 -0.089755 -0.07893 0 3.993067 0
121
+ C C72 1 0.68154650 0.22813854 0.13502541 1 0 -0.189336 0 3.77035 0 0 -0.211376 0 4.031861 0 0 -0.216799 0 4.050462 0 -0.093791 0 -0.11053 -0.207842 0 4.019516 0
122
+ C C73 1 0.18154200 0.27186759 0.86496984 1 0 -0.189485 0 3.770625 0 0 -0.211549 0 4.032113 0 0 -0.216969 0 4.050718 0 -0.094064 0 -0.110686 -0.208017 0 4.019762 0
123
+ C C74 1 0.31844913 0.77186844 0.86497278 1 0 -0.18937 0 3.770477 0 0 -0.21141 0 4.032005 0 0 -0.216823 0 4.050617 0 -0.094064 0 -0.110534 -0.207891 0 4.01964 0
124
+ C C75 1 0.81844769 0.72812881 0.13503107 1 0 -0.18942 0 3.770506 0 0 -0.211471 0 4.032 0 0 -0.216899 0 4.050597 0 -0.094187 0 -0.110606 -0.207948 0 4.019635 0
125
+ C C76 1 0.54005250 0.21205063 0.19453162 1 0 0.211111 0 3.742972 0 0 0.193293 0 4.00594 0 0 0.204413 0 4.020002 0 0.52045 0 0.093665 0.185656 0 3.9966 0
126
+ C C77 1 0.04005691 0.28795173 0.80546406 1 0 0.211199 0 3.742992 0 0 0.193443 0 4.005841 0 0 0.204559 0 4.019919 0 0.520521 0 0.093762 0.185806 0 3.9965 0
127
+ C C78 1 0.45994611 0.78794728 0.80546583 1 0 0.211123 0 3.742843 0 0 0.193208 0 4.005847 0 0 0.204287 0 4.019962 0 0.520597 0 0.093642 0.185601 0 3.996459 0
128
+ C C79 1 0.95994170 0.71205072 0.19453945 1 0 0.211257 0 3.742866 0 0 0.193417 0 4.00578 0 0 0.20456 0 4.01983 0 0.520649 0 0.09372 0.185779 0 3.996436 0
129
+ C C80 1 0.36462089 0.15698750 0.16380435 1 0 0.180197 0 3.75435 0 0 0.167927 0 4.018776 0 0 0.174449 0 4.033826 0 0.48661 0 0.084344 0.163127 0 4.008795 0
130
+ C C81 1 0.86462094 0.34301259 0.83619336 1 0 0.180228 0 3.754385 0 0 0.16806 0 4.018595 0 0 0.174569 0 4.03367 0 0.486793 0 0.084422 0.16326 0 4.008609 0
131
+ C C82 1 0.63538217 0.84301344 0.83619187 1 0 0.180261 0 3.75449 0 0 0.168171 0 4.018682 0 0 0.174686 0 4.033764 0 0.487155 0 0.084416 0.163369 0 4.008674 0
132
+ C C83 1 0.13538212 0.65698457 0.16380835 1 0 0.180187 0 3.75446 0 0 0.167964 0 4.018784 0 0 0.174463 0 4.033858 0 0.487062 0 0.084373 0.163176 0 4.00878 0
133
+ C C84 1 0.33708177 0.11810296 0.07462597 1 0 -0.169442 0 3.734305 0 0 -0.207099 0 3.992989 0 0 -0.207609 0 4.011504 0 -0.05378 0 -0.097367 -0.20651 0 3.980543 0
134
+ C C85 1 0.83707439 0.38189108 0.92537231 1 0 -0.169545 0 3.734336 0 0 -0.207319 0 3.992999 0 0 -0.207825 0 4.011513 0 -0.053949 0 -0.097463 -0.206735 0 3.980569 0
135
+ C C86 1 0.66292278 0.88189646 0.92536739 1 0 -0.169496 0 3.734268 0 0 -0.20724 0 3.992927 0 0 -0.207748 0 4.011447 0 -0.054305 0 -0.097398 -0.206672 0 3.980521 0
136
+ C C87 1 0.16290937 0.61809852 0.07463217 1 0 -0.169425 0 3.734398 0 0 -0.207167 0 3.993078 0 0 -0.207678 0 4.011609 0 -0.054244 0 -0.097376 -0.206596 0 3.980666 0
137
+ C C88 1 0.07218885 0.07625474 0.20118004 1 0 -0.083357 0 3.600311 0 0 -0.138546 0 3.857441 0 0 -0.13566 0 3.858708 0 0.345439 0 -0.060597 -0.140762 0 3.856808 0
138
+ C C89 1 0.57218890 0.42374459 0.79882257 1 0 -0.083123 0 3.600204 0 0 -0.138415 0 3.857384 0 0 -0.135512 0 3.858606 0 0.345235 0 -0.060518 -0.14063 0 3.856742 0
139
+ C C90 1 0.92781272 0.92374619 0.79882061 1 0 -0.08328 0 3.600176 0 0 -0.138507 0 3.857363 0 0 -0.135625 0 3.858597 0 0.34522 0 -0.060589 -0.140722 0 3.856721 0
140
+ C C91 1 0.42780674 0.57625181 0.20118151 1 0 -0.083362 0 3.600222 0 0 -0.138603 0 3.857372 0 0 -0.135709 0 3.858599 0 0.34539 0 -0.060606 -0.140809 0 3.856727 0
141
+ C C92 1 0.94187184 0.07584140 0.28015746 1 0 0.691403 0 3.839029 0 0 0.633821 0 4.151817 0 0 0.666869 0 4.14352 0 1.617438 0 0.228187 0.611428 0 4.156847 0
142
+ C C93 1 0.44186734 0.42415869 0.71984468 1 0 0.69129 0 3.839193 0 0 0.63379 0 4.15187 0 0 0.666819 0 4.143584 0 1.617516 0 0.228225 0.611397 0 4.156897 0
143
+ C C94 1 0.05813122 0.92415727 0.71984206 1 0 0.691416 0 3.838842 0 0 0.633849 0 4.151649 0 0 0.666878 0 4.143364 0 1.617464 0 0.228179 0.611453 0 4.156679 0
144
+ C C95 1 0.55813275 0.57584451 0.28015837 1 0 0.691389 0 3.838969 0 0 0.633886 0 4.151657 0 0 0.666921 0 4.143366 0 1.617442 0 0.228227 0.61149 0 4.156685 0
145
+ C C96 1 0.72882452 0.30692095 0.31642679 1 0 -0.081039 0 3.604073 0 0 -0.138603 0 3.865411 0 0 -0.135038 0 3.864852 0 0.340394 0 -0.058595 -0.141166 0 3.865963 0
146
+ C C97 1 0.22882151 0.19308291 0.68356922 1 0 -0.081192 0 3.604287 0 0 -0.138598 0 3.865441 0 0 -0.135077 0 3.864936 0 0.339825 0 -0.058515 -0.141142 0 3.865972 0
147
+ C C98 1 0.27117705 0.69308074 0.68356960 1 0 -0.081023 0 3.604214 0 0 -0.138596 0 3.865542 0 0 -0.135054 0 3.865002 0 0.340067 0 -0.05853 -0.141172 0 3.866108 0
148
+ C C99 1 0.77117561 0.80691953 0.31643302 1 0 -0.081164 0 3.604315 0 0 -0.138614 0 3.865457 0 0 -0.135106 0 3.864983 0 0.339953 0 -0.058573 -0.141159 0 3.866001 0
149
+ C C100 1 0.75362250 0.31667118 0.41378265 1 0 0.688276 0 3.900076 0 0 0.634748 0 4.207176 0 0 0.668134 0 4.197969 0 1.617982 0 0.227562 0.612057 0 4.212809 0
150
+ C C101 1 0.25361949 0.18333420 0.58621370 1 0 0.688395 0 3.900361 0 0 0.634919 0 4.207299 0 0 0.668318 0 4.198092 0 1.618122 0 0.227646 0.612221 0 4.212935 0
151
+ C C102 1 0.24637610 0.68333202 0.58621471 1 0 0.68833 0 3.900198 0 0 0.634827 0 4.207251 0 0 0.668217 0 4.198045 0 1.618359 0 0.227599 0.612137 0 4.21289 0
152
+ C C103 1 0.74638060 0.81666674 0.41379011 1 0 0.688394 0 3.900448 0 0 0.634895 0 4.207427 0 0 0.668296 0 4.198221 0 1.6182 0 0.227651 0.612193 0 4.213059 0
153
+ O O104 1 0.23131318 0.14742014 0.22725869 1 0 -0.29003 0 2.412745 0 0 -0.213764 0 2.646179 0 0 -0.230765 0 2.649832 0 -1.087813 0 -0.192856 -0.201577 0 2.643411 0
154
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155
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156
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157
+ O O108 1 0.43443240 0.07401951 0.37508521 1 0 -0.850675 0 1.893648 0 0 -0.798363 0 2.080723 0 0 -0.817608 0 2.047539 0 -1.279795 0 -0.586733 -0.784687 0 2.103999 0
158
+ O O109 1 0.93442354 0.42598058 0.62491377 1 0 -0.850803 0 1.893603 0 0 -0.798573 0 2.080541 0 0 -0.817821 0 2.047357 0 -1.279897 0 -0.586836 -0.784888 0 2.103826 0
159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
+ O O123 1 0.71782877 0.52410098 0.26472287 1 0 -0.621342 0 2.009835 0 0 -0.557077 0 2.230673 0 0 -0.583375 0 2.220183 0 -1.195499 0 -0.302147 -0.538741 0 2.237257 0
173
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174
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175
+ O O126 1 0.68466036 0.56951816 0.49199625 1 0 -0.871552 0 1.825407 0 0 -0.814319 0 2.0058 0 0 -0.833098 0 1.976003 0 -1.291461 0 -0.635399 -0.80099 0 2.026741 0
176
+ O O127 1 0.18465289 0.93048060 0.50800288 1 0 -0.871516 0 1.825312 0 0 -0.814287 0 2.005742 0 0 -0.833066 0 1.975945 0 -1.29146 0 -0.635396 -0.80096 0 2.026685 0
177
+ O O128 1 0.28717992 0.04372074 0.89719333 1 0 -0.566969 0 2.133432 0 0 -0.515351 0 2.362388 0 0 -0.539305 0 2.350691 0 -1.176981 0 -0.335715 -0.498703 0 2.369475 0
178
+ O O129 1 0.78717996 0.45627558 0.10280291 1 0 -0.567208 0 2.133138 0 0 -0.515503 0 2.362103 0 0 -0.539472 0 2.350378 0 -1.176777 0 -0.335776 -0.498851 0 2.369194 0
179
+ O O130 1 0.71281572 0.95627869 0.10280319 1 0 -0.567132 0 2.133296 0 0 -0.51548 0 2.362297 0 0 -0.539436 0 2.350562 0 -1.176871 0 -0.335768 -0.498837 0 2.369381 0
180
+ O O131 1 0.21282013 0.54372158 0.89719880 1 0 -0.567364 0 2.13311 0 0 -0.515645 0 2.36205 0 0 -0.539601 0 2.350307 0 -1.176932 0 -0.335806 -0.498993 0 2.369147 0
181
+ O O132 1 0.57488252 0.11315342 0.86591452 1 0 -0.59525 0 1.945571 0 0 -0.548436 0 2.164251 0 0 -0.568197 0 2.153926 0 -1.191023 0 -0.303334 -0.534968 0 2.171268 0
182
+ O O133 1 0.07487357 0.38684365 0.13408063 1 0 -0.595238 0 1.945801 0 0 -0.548384 0 2.164519 0 0 -0.568147 0 2.154188 0 -1.190194 0 -0.303249 -0.534913 0 2.171542 0
183
+ O O134 1 0.42512796 0.88684676 0.13408470 1 0 -0.595296 0 1.945733 0 0 -0.548442 0 2.164457 0 0 -0.568208 0 2.154129 0 -1.190953 0 -0.303331 -0.534979 0 2.171471 0
184
+ O O135 1 0.92512652 0.61315577 0.86591968 1 0 -0.595259 0 1.945673 0 0 -0.548428 0 2.164404 0 0 -0.568191 0 2.154082 0 -1.190135 0 -0.303253 -0.534957 0 2.171428 0
185
+ O O136 1 0.56001116 0.24485214 0.28318746 1 0 -0.29027 0 2.45115 0 0 -0.211158 0 2.684761 0 0 -0.229839 0 2.688932 0 -1.109151 0 -0.194497 -0.19797 0 2.681588 0
186
+ O O137 1 0.06000963 0.25515248 0.71681125 1 0 -0.290178 0 2.451217 0 0 -0.211219 0 2.684864 0 0 -0.229894 0 2.689058 0 -1.109237 0 -0.194544 -0.198033 0 2.681686 0
187
+ O O138 1 0.43999190 0.75514804 0.71681050 1 0 -0.290245 0 2.451093 0 0 -0.211134 0 2.684752 0 0 -0.229783 0 2.688933 0 -1.10924 0 -0.194555 -0.197952 0 2.681573 0
188
+ O O139 1 0.93999195 0.74484921 0.28319083 1 0 -0.290254 0 2.451167 0 0 -0.211142 0 2.684734 0 0 -0.229835 0 2.688942 0 -1.109299 0 -0.194499 -0.197961 0 2.681555 0
189
+ O O140 1 0.62618019 0.27930702 0.45510081 1 0 -0.698676 0 2.008896 0 0 -0.633238 0 2.255273 0 0 -0.659233 0 2.245756 0 -1.221897 0 -0.371024 -0.615074 0 2.261402 0
190
+ O O141 1 0.12617569 0.22069307 0.54489374 1 0 -0.69865 0 2.008943 0 0 -0.633297 0 2.255392 0 0 -0.659288 0 2.245866 0 -1.221881 0 -0.371035 -0.615133 0 2.261522 0
191
+ O O142 1 0.37381545 0.72069694 0.54489544 1 0 -0.698672 0 2.009034 0 0 -0.633228 0 2.255389 0 0 -0.659223 0 2.245872 0 -1.22199 0 -0.370995 -0.615063 0 2.261518 0
192
+ O O143 1 0.87381846 0.77930258 0.45510765 1 0 -0.6987 0 2.008995 0 0 -0.633316 0 2.255415 0 0 -0.65931 0 2.245894 0 -1.221991 0 -0.371043 -0.615143 0 2.261536 0
193
+ O O144 1 0.90959289 0.36446339 0.44657952 1 0 -0.70021 0 1.993473 0 0 -0.634517 0 2.225278 0 0 -0.660434 0 2.213902 0 -1.221043 0 -0.33137 -0.616286 0 2.232639 0
194
+ O O145 1 0.40959730 0.13554577 0.55341956 1 0 -0.700353 0 1.993682 0 0 -0.634665 0 2.225438 0 0 -0.660597 0 2.214064 0 -1.220905 0 -0.331464 -0.616402 0 2.232744 0
195
+ O O146 1 0.09040275 0.63553754 0.55342176 1 0 -0.700264 0 1.993501 0 0 -0.634598 0 2.225301 0 0 -0.660522 0 2.213926 0 -1.22103 0 -0.331451 -0.616363 0 2.232659 0
196
+ O O147 1 0.59040130 0.86445819 0.44658239 1 0 -0.700257 0 1.993588 0 0 -0.634567 0 2.22536 0 0 -0.660488 0 2.213979 0 -1.220974 0 -0.331436 -0.616349 0 2.23276 0
qmof_database/relaxed_structures/qmof-7efb78c.cif ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH11C11(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.66641515
5
+ _cell_length_b 8.29415462
6
+ _cell_length_c 18.02790000
7
+ _cell_angle_alpha 97.67134294
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH11C11(NO2)2
12
+ _chemical_formula_sum 'Cd4 H44 C44 N8 O16'
13
+ _cell_volume 1136.07030012
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
+ Cd Cd0 1 0.29545100 0.20476227 0.22189611 1 0 1.188855 0 1.66048 0 0 1.007457 0 2.113307 0 0 1.065007 0 2.056773 0 1.304758 0 0.775463 0.966329 0 2.152082 0
50
+ Cd Cd1 1 0.79545131 0.29524244 0.27810559 1 0 1.188794 0 1.66061 0 0 1.007403 0 2.11342 0 0 1.064954 0 2.056881 0 1.304732 0 0.775457 0.966273 0 2.152195 0
51
+ Cd Cd2 1 0.70454964 0.79523862 0.77810400 1 0 1.188797 0 1.660538 0 0 1.007391 0 2.113367 0 0 1.064943 0 2.056829 0 1.304793 0 0.775439 0.966262 0 2.152142 0
52
+ Cd Cd3 1 0.20454801 0.70475845 0.72189452 1 0 1.188908 0 1.660504 0 0 1.007526 0 2.113327 0 0 1.065073 0 2.05679 0 1.304731 0 0.775494 0.966394 0 2.152106 0
53
+ H H4 1 0.37183481 0.13930666 0.03296663 1 0 0.110548 0 0.970816 0 0 0.118869 0 1.03313 0 0 0.121751 0 1.031627 0 0.140197 0 0.117182 0.116729 0 1.034339 0
54
+ H H5 1 0.87183382 0.36069926 0.46703404 1 0 0.110564 0 0.970886 0 0 0.118887 0 1.0332 0 0 0.121745 0 1.031724 0 0.140247 0 0.117184 0.116766 0 1.034387 0
55
+ H H6 1 0.62816583 0.86069666 0.96703308 1 0 0.1106 0 0.970835 0 0 0.118909 0 1.033162 0 0 0.121787 0 1.031663 0 0.140251 0 0.117186 0.116769 0 1.034372 0
56
+ H H7 1 0.12816551 0.63930163 0.53296607 1 0 0.110597 0 0.970812 0 0 0.118916 0 1.033124 0 0 0.121796 0 1.031621 0 0.14024 0 0.1172 0.116777 0 1.034332 0
57
+ H H8 1 0.26985755 0.85602873 0.94079329 1 0 0.12982 0 0.950697 0 0 0.138708 0 1.012361 0 0 0.141605 0 1.010885 0 0.167219 0 0.127424 0.136617 0 1.013454 0
58
+ H H9 1 0.76985526 0.64397321 0.55920886 1 0 0.129806 0 0.950692 0 0 0.138728 0 1.012316 0 0 0.141625 0 1.010838 0 0.167195 0 0.127426 0.136627 0 1.013435 0
59
+ H H10 1 0.73014048 0.14396972 0.05920889 1 0 0.129834 0 0.95068 0 0 0.138743 0 1.01233 0 0 0.14164 0 1.010852 0 0.167175 0 0.127448 0.136649 0 1.013428 0
60
+ H H11 1 0.23014407 0.35602890 0.44079188 1 0 0.129781 0 0.950753 0 0 0.138713 0 1.012373 0 0 0.141608 0 1.010897 0 0.167198 0 0.127424 0.136619 0 1.013472 0
61
+ H H12 1 0.04743938 0.86734271 0.15747170 1 0 0.105134 0 0.96061 0 0 0.109011 0 1.034821 0 0 0.112346 0 1.030023 0 0.161666 0 0.136103 0.106491 0 1.03837 0
62
+ H H13 1 0.54743448 0.63266410 0.34253185 1 0 0.105181 0 0.960497 0 0 0.109003 0 1.034792 0 0 0.112335 0 1.029992 0 0.162165 0 0.136117 0.106486 0 1.038334 0
63
+ H H14 1 0.95256255 0.13266670 0.84253226 1 0 0.105165 0 0.960632 0 0 0.109026 0 1.034873 0 0 0.112353 0 1.030072 0 0.162178 0 0.136127 0.106511 0 1.038408 0
64
+ H H15 1 0.45256485 0.36733922 0.65746896 1 0 0.105136 0 0.960599 0 0 0.108988 0 1.034846 0 0 0.112321 0 1.030051 0 0.162187 0 0.136124 0.106474 0 1.038381 0
65
+ H H16 1 0.11270065 0.57444214 0.12910861 1 0 0.109726 0 0.95325 0 0 0.119318 0 1.016094 0 0 0.121821 0 1.015119 0 0.100959 0 0.110884 0.117482 0 1.016892 0
66
+ H H17 1 0.61270097 0.92555737 0.37089505 1 0 0.109819 0 0.953231 0 0 0.119441 0 1.01602 0 0 0.121941 0 1.015054 0 0.100584 0 0.110919 0.117606 0 1.016814 0
67
+ H H18 1 0.88729867 0.42555996 0.87089268 1 0 0.109794 0 0.953198 0 0 0.119393 0 1.01604 0 0 0.121894 0 1.015071 0 0.101005 0 0.110919 0.117558 0 1.016835 0
68
+ H H19 1 0.38729575 0.07444352 0.62910506 1 0 0.109787 0 0.953243 0 0 0.119401 0 1.01604 0 0 0.121902 0 1.015074 0 0.101042 0 0.110912 0.117566 0 1.016835 0
69
+ H H20 1 0.00707893 0.69853090 0.90782993 1 0 0.122771 0 0.941727 0 0 0.132278 0 1.002858 0 0 0.135314 0 1.001412 0 0.107398 0 0.115011 0.130082 0 1.004009 0
70
+ H H21 1 0.50707794 0.80146861 0.59217373 1 0 0.122766 0 0.941631 0 0 0.132289 0 1.002741 0 0 0.135328 0 1.001293 0 0.107379 0 0.11498 0.130088 0 1.003902 0
71
+ H H22 1 0.99291910 0.30146512 0.09217432 1 0 0.122797 0 0.941593 0 0 0.132299 0 1.002727 0 0 0.135338 0 1.00128 0 0.10739 0 0.114991 0.130098 0 1.003889 0
72
+ H H23 1 0.49292139 0.19853106 0.40782741 1 0 0.122753 0 0.941677 0 0 0.132282 0 1.002772 0 0 0.135321 0 1.001324 0 0.107329 0 0.114986 0.13008 0 1.003935 0
73
+ H H24 1 0.93091489 0.89915201 0.41601202 1 0 0.08935 0 0.950636 0 0 0.103235 0 1.014825 0 0 0.105156 0 1.014453 0 0.040798 0 0.090132 0.101824 0 1.015198 0
74
+ H H25 1 0.43091196 0.60084507 0.08398650 1 0 0.089372 0 0.950593 0 0 0.103228 0 1.014806 0 0 0.105164 0 1.01442 0 0.041121 0 0.090135 0.101817 0 1.015176 0
75
+ H H26 1 0.06908966 0.10084766 0.58398636 1 0 0.08935 0 0.950602 0 0 0.1032 0 1.014814 0 0 0.105124 0 1.01444 0 0.041116 0 0.090131 0.101788 0 1.015186 0
76
+ H H27 1 0.56908606 0.39915096 0.91601165 1 0 0.089365 0 0.950611 0 0 0.103269 0 1.014789 0 0 0.105209 0 1.0144 0 0.040786 0 0.090133 0.101857 0 1.015158 0
77
+ H H28 1 0.12926120 0.97976712 0.45220127 1 0 0.09829 0 0.942648 0 0 0.112757 0 1.005061 0 0 0.114354 0 1.005744 0 0.034964 0 0.097021 0.111626 0 1.004648 0
78
+ H H29 1 0.62926151 0.52023604 0.04779817 1 0 0.09828 0 0.942662 0 0 0.112736 0 1.005068 0 0 0.114333 0 1.005754 0 0.034961 0 0.09702 0.111596 0 1.004663 0
79
+ H H30 1 0.87074074 0.02023620 0.54779788 1 0 0.098258 0 0.942691 0 0 0.112728 0 1.00507 0 0 0.114324 0 1.005756 0 0.034955 0 0.097003 0.111595 0 1.004657 0
80
+ H H31 1 0.37073912 0.47976485 0.95220027 1 0 0.098255 0 0.942742 0 0 0.112731 0 1.005136 0 0 0.114328 0 1.005823 0 0.035002 0 0.097006 0.11158 0 1.004742 0
81
+ H H32 1 0.29228655 0.79189066 0.35366206 1 0 0.063305 0 0.957005 0 0 0.079017 0 1.025292 0 0 0.07976 0 1.025421 0 0.040291 0 0.08654 0.078392 0 1.025365 0
82
+ H H33 1 0.79228425 0.70810763 0.14633764 1 0 0.063251 0 0.957052 0 0 0.078998 0 1.025337 0 0 0.079742 0 1.025475 0 0.040305 0 0.086528 0.078371 0 1.025415 0
83
+ H H34 1 0.70771278 0.20810658 0.64633672 1 0 0.063258 0 0.956993 0 0 0.078999 0 1.025299 0 0 0.079746 0 1.025429 0 0.040286 0 0.086525 0.078373 0 1.025375 0
84
+ H H35 1 0.20771247 0.29188961 0.85366224 1 0 0.063299 0 0.957025 0 0 0.079021 0 1.025302 0 0 0.079761 0 1.025423 0 0.040292 0 0.086535 0.078395 0 1.025377 0
85
+ H H36 1 0.17777931 0.69015126 0.41829882 1 0 0.056622 0 0.9532 0 0 0.075855 0 1.015808 0 0 0.076123 0 1.017069 0 0.018173 0 0.08499 0.075613 0 1.015011 0
86
+ H H37 1 0.67777441 0.80984825 0.08170151 1 0 0.056627 0 0.953176 0 0 0.075886 0 1.01579 0 0 0.076158 0 1.017055 0 0.018193 0 0.085004 0.075645 0 1.014994 0
87
+ H H38 1 0.82222263 0.30984841 0.58170177 1 0 0.05664 0 0.953176 0 0 0.075902 0 1.015793 0 0 0.076171 0 1.017054 0 0.018185 0 0.085019 0.075659 0 1.014998 0
88
+ H H39 1 0.32222101 0.19015021 0.91829845 1 0 0.056614 0 0.953221 0 0 0.075845 0 1.015833 0 0 0.076106 0 1.017092 0 0.018165 0 0.084979 0.075602 0 1.015038 0
89
+ H H40 1 0.06089287 0.72894725 0.25913577 1 0 0.105748 0 0.928875 0 0 0.122776 0 0.98707 0 0 0.124783 0 0.986199 0 0.060819 0 0.101215 0.121291 0 0.987831 0
90
+ H H41 1 0.56088927 0.77105591 0.24086700 1 0 0.105741 0 0.928876 0 0 0.122799 0 0.987049 0 0 0.124805 0 0.986182 0 0.06083 0 0.101238 0.121314 0 0.987809 0
91
+ H H42 1 0.93910516 0.27105121 0.74086585 1 0 0.10577 0 0.92883 0 0 0.122812 0 0.987018 0 0 0.124819 0 0.986143 0 0.060817 0 0.101251 0.121326 0 0.98778 0
92
+ H H43 1 0.43910484 0.22894498 0.75913478 1 0 0.105735 0 0.92887 0 0 0.122778 0 0.987056 0 0 0.124787 0 0.986187 0 0.060811 0 0.101215 0.121291 0 0.987821 0
93
+ H H44 1 0.92839089 0.64208025 0.32198179 1 0 0.093907 0 0.961187 0 0 0.107391 0 1.025402 0 0 0.108825 0 1.025997 0 0.047937 0 0.095043 0.106345 0 1.025085 0
94
+ H H45 1 0.42839449 0.85792778 0.17802018 1 0 0.093846 0 0.961295 0 0 0.107367 0 1.025483 0 0 0.108806 0 1.026078 0 0.047937 0 0.095034 0.106322 0 1.025165 0
95
+ H H46 1 0.07160713 0.35792064 0.67801943 1 0 0.093845 0 0.961265 0 0 0.107374 0 1.025439 0 0 0.108809 0 1.026033 0 0.047971 0 0.095041 0.106329 0 1.025121 0
96
+ H H47 1 0.57161006 0.14207920 0.82198031 1 0 0.093883 0 0.9612 0 0 0.107375 0 1.02542 0 0 0.108808 0 1.026016 0 0.047935 0 0.095037 0.106329 0 1.025102 0
97
+ C C48 1 0.28938558 0.03934709 0.04423115 1 0 0.004006 0 3.745205 0 0 -0.02981 0 4.011715 0 0 -0.028057 0 4.032045 0 0.425434 0 -0.002226 -0.030966 0 3.998073 0
98
+ C C49 1 0.78938459 0.46065153 0.45576963 1 0 0.003967 0 3.745242 0 0 -0.029866 0 4.011788 0 0 -0.028094 0 4.032133 0 0.425336 0 -0.002225 -0.031036 0 3.998133 0
99
+ C C50 1 0.71061505 0.96065380 0.95577118 1 0 0.003846 0 3.745337 0 0 -0.029965 0 4.011869 0 0 -0.028212 0 4.032203 0 0.425468 0 -0.00228 -0.031121 0 3.998228 0
100
+ C C51 1 0.21061474 0.53934571 0.54423137 1 0 0.003904 0 3.745274 0 0 -0.029913 0 4.0118 0 0 -0.028159 0 4.032131 0 0.42534 0 -0.002245 -0.03107 0 3.998157 0
101
+ C C52 1 0.24062224 0.90074935 0.99871763 1 0 -0.055212 0 3.631223 0 0 -0.095284 0 3.889178 0 0 -0.09367 0 3.907138 0 0.240085 0 0.003742 -0.096385 0 3.877245 0
102
+ C C53 1 0.74061734 0.59925138 0.50128499 1 0 -0.055169 0 3.631194 0 0 -0.095255 0 3.889154 0 0 -0.093641 0 3.907109 0 0.240094 0 0.003775 -0.096358 0 3.877216 0
103
+ C C54 1 0.75938100 0.09924911 0.00128399 1 0 -0.055208 0 3.631332 0 0 -0.095297 0 3.889297 0 0 -0.093682 0 3.907257 0 0.240121 0 0.003738 -0.096397 0 3.87736 0
104
+ C C55 1 0.25937938 0.40074951 0.49871456 1 0 -0.055104 0 3.631077 0 0 -0.095191 0 3.888996 0 0 -0.093577 0 3.906956 0 0.239767 0 0.003788 -0.096292 0 3.877061 0
105
+ C C56 1 0.12729678 0.90064716 0.11235243 1 0 0.176737 0 3.639887 0 0 0.113819 0 3.912089 0 0 0.128913 0 3.922659 0 0.986175 0 0.147107 0.104035 0 3.904654 0
106
+ C C57 1 0.62729188 0.59936087 0.38764953 1 0 0.176794 0 3.639762 0 0 0.113906 0 3.912003 0 0 0.129003 0 3.922569 0 0.985576 0 0.147117 0.104123 0 3.904568 0
107
+ C C58 1 0.87270385 0.09935982 0.88764916 1 0 0.176757 0 3.639937 0 0 0.113832 0 3.912177 0 0 0.128938 0 3.922736 0 0.985478 0 0.14709 0.104049 0 3.904742 0
108
+ C C59 1 0.37270744 0.40064610 0.61235095 1 0 0.176828 0 3.639896 0 0 0.113939 0 3.912102 0 0 0.129035 0 3.92267 0 0.985652 0 0.147148 0.104155 0 3.904666 0
109
+ C C60 1 0.06171855 0.54317786 0.07270795 1 0 -0.119332 0 3.730523 0 0 -0.139699 0 3.98437 0 0 -0.142263 0 4.00415 0 0.041944 0 -0.078539 -0.137993 0 3.971183 0
110
+ C C61 1 0.56172408 0.95682773 0.42729608 1 0 -0.119481 0 3.730703 0 0 -0.139852 0 3.98452 0 0 -0.142418 0 4.004303 0 0.042416 0 -0.078569 -0.138146 0 3.971336 0
111
+ C C62 1 0.93827296 0.45682790 0.92729523 1 0 -0.119447 0 3.730665 0 0 -0.139829 0 3.984523 0 0 -0.142394 0 4.004306 0 0.041783 0 -0.078576 -0.138124 0 3.97134 0
112
+ C C63 1 0.43828047 0.04317681 0.57270425 1 0 -0.119431 0 3.730534 0 0 -0.139787 0 3.984354 0 0 -0.142353 0 4.004132 0 0.04186 0 -0.078587 -0.138081 0 3.971169 0
113
+ C C64 1 0.06733786 0.65493438 0.02104613 1 0 0.16132 0 3.788022 0 0 0.152981 0 4.035912 0 0 0.157293 0 4.059211 0 0.270687 0 0.095478 0.15002 0 4.0202 0
114
+ C C65 1 0.56734600 0.84507486 0.47895869 1 0 0.161429 0 3.788256 0 0 0.153071 0 4.036161 0 0 0.157381 0 4.059462 0 0.27014 0 0.095529 0.150111 0 4.020446 0
115
+ C C66 1 0.93265625 0.34507989 0.97895758 1 0 0.161403 0 3.788152 0 0 0.153044 0 4.036065 0 0 0.157354 0 4.059366 0 0.270374 0 0.095491 0.150084 0 4.020353 0
116
+ C C67 1 0.43265854 0.15493211 0.52104235 1 0 0.161354 0 3.788082 0 0 0.152997 0 4.035993 0 0 0.157308 0 4.059294 0 0.270721 0 0.095508 0.150035 0 4.020281 0
117
+ C C68 1 0.00601585 0.61176853 0.94810514 1 0 -0.109273 0 3.697182 0 0 -0.130117 0 3.947795 0 0 -0.132568 0 3.967503 0 -0.022522 0 -0.076961 -0.128457 0 3.934601 0
118
+ C C69 1 0.50602530 0.88822855 0.55189338 1 0 -0.10939 0 3.697267 0 0 -0.130266 0 3.947925 0 0 -0.132718 0 3.967631 0 -0.022319 0 -0.077007 -0.128604 0 3.934726 0
119
+ C C70 1 0.99397435 0.38823236 0.05189497 1 0 -0.109414 0 3.697254 0 0 -0.13026 0 3.947912 0 0 -0.132712 0 3.967618 0 -0.02257 0 -0.076979 -0.128598 0 3.934715 0
120
+ C C71 1 0.49398186 0.11176869 0.44810373 1 0 -0.109325 0 3.697195 0 0 -0.130189 0 3.947839 0 0 -0.132642 0 3.967548 0 -0.022705 0 -0.076991 -0.128527 0 3.934643 0
121
+ C C72 1 0.06564737 0.04727903 0.34613332 1 0 0.71239 0 3.856117 0 0 0.665088 0 4.154173 0 0 0.700006 0 4.146679 0 1.552934 0 0.204223 0.641278 0 4.158453 0
122
+ C C73 1 0.56564769 0.45271107 0.15386360 1 0 0.712371 0 3.856078 0 0 0.665053 0 4.154151 0 0 0.699969 0 4.146654 0 1.552932 0 0.204226 0.641243 0 4.15843 0
123
+ C C74 1 0.93435326 0.95271212 0.65386397 1 0 0.712368 0 3.85611 0 0 0.66502 0 4.154219 0 0 0.699937 0 4.146721 0 1.552934 0 0.204192 0.64121 0 4.158497 0
124
+ C C75 1 0.43435295 0.54727887 0.84613306 1 0 0.712388 0 3.856157 0 0 0.665102 0 4.154196 0 0 0.700019 0 4.146705 0 1.552938 0 0.204213 0.641292 0 4.158472 0
125
+ C C76 1 0.06688785 0.92085051 0.40050130 1 0 -0.264786 0 3.67024 0 0 -0.297187 0 3.916332 0 0 -0.303415 0 3.924429 0 -0.011075 0 -0.169523 -0.292811 0 3.910602 0
126
+ C C77 1 0.56688425 0.57914778 0.09949840 1 0 -0.264728 0 3.670147 0 0 -0.297047 0 3.916227 0 0 -0.30328 0 3.924326 0 -0.011426 0 -0.169471 -0.29266 0 3.910492 0
127
+ C C78 1 0.93311409 0.07914795 0.59949811 1 0 -0.264665 0 3.670249 0 0 -0.296958 0 3.916309 0 0 -0.303189 0 3.924409 0 -0.011425 0 -0.169417 -0.292577 0 3.910569 0
128
+ C C79 1 0.43311377 0.42084946 0.90050038 1 0 -0.264759 0 3.670293 0 0 -0.297181 0 3.916375 0 0 -0.30343 0 3.924456 0 -0.011065 0 -0.169488 -0.292787 0 3.910643 0
129
+ C C80 1 0.16107268 0.76285754 0.37219249 1 0 -0.054845 0 3.718306 0 0 -0.100562 0 3.976624 0 0 -0.0994 0 3.989941 0 0.003558 0 -0.1733 -0.101186 0 3.967339 0
130
+ C C81 1 0.66106908 0.73714075 0.12780832 1 0 -0.05481 0 3.718296 0 0 -0.100639 0 3.976781 0 0 -0.099499 0 3.99014 0 0.003586 0 -0.173326 -0.101264 0 3.967493 0
131
+ C C82 1 0.83892926 0.23713970 0.62780740 1 0 -0.054823 0 3.718254 0 0 -0.100679 0 3.976751 0 0 -0.099524 0 3.990076 0 0.003591 0 -0.173358 -0.101306 0 3.967469 0
132
+ C C83 1 0.33892764 0.26285527 0.87219149 1 0 -0.05485 0 3.71835 0 0 -0.100578 0 3.976713 0 0 -0.099396 0 3.990011 0 0.003579 0 -0.173286 -0.101197 0 3.967413 0
133
+ C C84 1 0.06557693 0.66197946 0.30793036 1 0 -0.259728 0 3.675388 0 0 -0.291971 0 3.91927 0 0 -0.298475 0 3.928557 0 -0.037988 0 -0.166956 -0.287447 0 3.912802 0
134
+ C C85 1 0.56557986 0.83802005 0.19207108 1 0 -0.259624 0 3.675351 0 0 -0.291949 0 3.919331 0 0 -0.298443 0 3.928613 0 -0.038008 0 -0.166999 -0.287426 0 3.912862 0
135
+ C C86 1 0.93442109 0.33801778 0.69207119 1 0 -0.259687 0 3.675315 0 0 -0.291996 0 3.919285 0 0 -0.29849 0 3.928557 0 -0.038052 0 -0.167009 -0.287473 0 3.912816 0
136
+ C C87 1 0.43442338 0.16197719 0.80792991 1 0 -0.259642 0 3.675315 0 0 -0.291921 0 3.919211 0 0 -0.298437 0 3.928502 0 -0.03798 0 -0.166979 -0.287399 0 3.912741 0
137
+ C C88 1 0.14706482 0.49828814 0.28187588 1 0 0.691077 0 3.835608 0 0 0.643808 0 4.128031 0 0 0.677872 0 4.122564 0 1.525349 0 0.200326 0.620591 0 4.130896 0
138
+ C C89 1 0.64706775 0.00171656 0.21812472 1 0 0.690805 0 3.835866 0 0 0.643581 0 4.128276 0 0 0.677648 0 4.122818 0 1.525224 0 0.200291 0.620365 0 4.131135 0
139
+ C C90 1 0.85293450 0.50171153 0.71812471 1 0 0.690971 0 3.835749 0 0 0.643785 0 4.128082 0 0 0.677849 0 4.122619 0 1.525291 0 0.200375 0.620568 0 4.130945 0
140
+ C C91 1 0.35293549 0.99828555 0.78187547 1 0 0.690992 0 3.835727 0 0 0.643762 0 4.12812 0 0 0.677828 0 4.122656 0 1.525307 0 0.200361 0.620544 0 4.130986 0
141
+ N N92 1 0.21738844 0.03793345 0.11449418 1 0 -0.391974 0 3.245755 0 0 -0.315 0 3.526604 0 0 -0.336635 0 3.543126 0 -1.227785 0 -0.356265 -0.300148 0 3.514895 0
142
+ N N93 1 0.71738353 0.46207369 0.38550657 1 0 -0.392099 0 3.245623 0 0 -0.315133 0 3.526509 0 0 -0.336767 0 3.543022 0 -1.227527 0 -0.356367 -0.300281 0 3.514805 0
143
+ N N94 1 0.78261481 0.96206988 0.88550719 1 0 -0.392004 0 3.245645 0 0 -0.315036 0 3.526529 0 0 -0.336669 0 3.543045 0 -1.227807 0 -0.3563 -0.300185 0 3.514821 0
144
+ N N95 1 0.28261318 0.53793085 0.61449266 1 0 -0.392047 0 3.245803 0 0 -0.315108 0 3.526703 0 0 -0.33674 0 3.543218 0 -1.227644 0 -0.356354 -0.300256 0 3.514995 0
145
+ N N96 1 0.13855889 0.81255630 0.04286384 1 0 -0.096376 0 3.600598 0 0 -0.006828 0 3.813929 0 0 -0.022061 0 3.840118 0 -1.259693 0 -0.225259 0.003283 0 3.796085 0
146
+ N N97 1 0.63856051 0.68744199 0.45713752 1 0 -0.096401 0 3.600688 0 0 -0.006844 0 3.814018 0 0 -0.022077 0 3.840206 0 -1.259467 0 -0.22523 0.003265 0 3.796172 0
147
+ N N98 1 0.86143652 0.18743850 0.95713756 1 0 -0.096353 0 3.600553 0 0 -0.006785 0 3.813876 0 0 -0.022019 0 3.840065 0 -1.259262 0 -0.225206 0.003325 0 3.796031 0
148
+ N N99 1 0.36144534 0.31255768 0.54286251 1 0 -0.096404 0 3.600611 0 0 -0.006873 0 3.81396 0 0 -0.022108 0 3.84015 0 -1.259335 0 -0.225276 0.003239 0 3.796114 0
149
+ O O100 1 0.29862849 0.46418563 0.30241526 1 0 -0.617805 0 1.935933 0 0 -0.555759 0 2.171849 0 0 -0.583792 0 2.163182 0 -1.163869 0 -0.313811 -0.536193 0 2.177174 0
150
+ O O101 1 0.79863142 0.03581786 0.19758248 1 0 -0.617688 0 1.936064 0 0 -0.555639 0 2.171938 0 0 -0.583675 0 2.163278 0 -1.163834 0 -0.313812 -0.53607 0 2.17725 0
151
+ O O102 1 0.70137344 0.53581648 0.69758270 1 0 -0.617775 0 1.936042 0 0 -0.555751 0 2.171917 0 0 -0.583786 0 2.163252 0 -1.163881 0 -0.31385 -0.536186 0 2.177244 0
152
+ O O103 1 0.20137313 0.96417939 0.80241519 1 0 -0.617801 0 1.936129 0 0 -0.555748 0 2.172003 0 0 -0.58378 0 2.163335 0 -1.163847 0 -0.313846 -0.53618 0 2.177321 0
153
+ O O104 1 0.05842626 0.39510834 0.23616397 1 0 -0.702297 0 2.051032 0 0 -0.623479 0 2.322675 0 0 -0.65529 0 2.307826 0 -1.175736 0 -0.343713 -0.60104 0 2.332072 0
154
+ O O105 1 0.55843310 0.10489515 0.26383711 1 0 -0.702194 0 2.051159 0 0 -0.623397 0 2.322798 0 0 -0.655205 0 2.307948 0 -1.175742 0 -0.343683 -0.600957 0 2.332193 0
155
+ O O106 1 0.94157176 0.60489255 0.76383725 1 0 -0.702269 0 2.051067 0 0 -0.623476 0 2.322688 0 0 -0.655284 0 2.307838 0 -1.175746 0 -0.343733 -0.601034 0 2.332085 0
156
+ O O107 1 0.44157405 0.89510574 0.73616189 1 0 -0.702265 0 2.051051 0 0 -0.623487 0 2.322718 0 0 -0.655295 0 2.307867 0 -1.175784 0 -0.343695 -0.601045 0 2.332116 0
157
+ O O108 1 0.96050238 0.16609037 0.36107499 1 0 -0.686899 0 1.997345 0 0 -0.625943 0 2.257993 0 0 -0.65472 0 2.245916 0 -1.201376 0 -0.348847 -0.605562 0 2.265358 0
158
+ O O109 1 0.46050467 0.33389852 0.13892242 1 0 -0.687012 0 1.997403 0 0 -0.626035 0 2.258018 0 0 -0.654834 0 2.245992 0 -1.20151 0 -0.34894 -0.605656 0 2.265386 0
159
+ O O110 1 0.03949564 0.83389957 0.63892279 1 0 -0.687001 0 1.997386 0 0 -0.626027 0 2.258019 0 0 -0.654819 0 2.24598 0 -1.201513 0 -0.34892 -0.605645 0 2.265381 0
160
+ O O111 1 0.53949726 0.66609021 0.86107473 1 0 -0.686904 0 1.997358 0 0 -0.625945 0 2.257986 0 0 -0.654728 0 2.245923 0 -1.201376 0 -0.348841 -0.605564 0 2.265349 0
161
+ O O112 1 0.17224478 0.02594915 0.29166130 1 0 -0.660974 0 2.025042 0 0 -0.590639 0 2.284184 0 0 -0.620484 0 2.272587 0 -1.171191 0 -0.332449 -0.569747 0 2.291477 0
162
+ O O113 1 0.67224901 0.47404096 0.20833286 1 0 -0.660887 0 2.025104 0 0 -0.590517 0 2.284184 0 0 -0.620358 0 2.272583 0 -1.171039 0 -0.332379 -0.569625 0 2.291477 0
163
+ O O114 1 0.82775194 0.97404566 0.70833345 1 0 -0.660902 0 2.025127 0 0 -0.590497 0 2.284184 0 0 -0.62034 0 2.272584 0 -1.171036 0 -0.33236 -0.569605 0 2.291476 0
164
+ O O115 1 0.32775423 0.52594777 0.79166096 1 0 -0.660989 0 2.025034 0 0 -0.590654 0 2.284154 0 0 -0.620499 0 2.272556 0 -1.17121 0 -0.332461 -0.569762 0 2.291448 0
qmof_database/relaxed_structures/qmof-8266b5a.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH16C13S(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.21454814
5
+ _cell_length_b 8.59174495
6
+ _cell_length_c 16.64341475
7
+ _cell_angle_alpha 80.35049654
8
+ _cell_angle_beta 87.54303442
9
+ _cell_angle_gamma 78.72488147
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH16C13S(NO)4
12
+ _chemical_formula_sum 'Cu2 H32 C26 S2 N8 O8'
13
+ _cell_volume 720.88232160
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.48877331 0.34375382 0.65568253 1 0.755346 0.662561 1.904052 0.453 0.716683 0.751985 2.310796 0.559 0.797876 0.838681 2.247672 0.648 0.755645 0.670955 0.688526 2.353354 0.5
45
+ Cu Cu1 1 0.51122535 0.65625046 0.34431586 1 0.755329 -0.66257 1.904145 -0.453 0.716772 -0.752002 2.31082 -0.559 0.797833 -0.838683 2.24776 -0.648 0.755614 0.670998 -0.688533 2.353352 -0.5
46
+ H H2 1 0.60489702 0.74608248 0.69810219 1 0.104677 -4.4e-05 0.940407 0.0 0.114916 -2e-05 1.00022 0.0 0.117852 -2.3e-05 0.998482 0.0 0.106429 0.112834 6e-06 1.001418 0.0
47
+ H H3 1 0.39508610 0.25389903 0.30189098 1 0.104692 4.5e-05 0.940606 0.0 0.114931 2e-05 1.0004 0.0 0.117889 2.3e-05 0.998633 0.0 0.106454 0.112852 -6e-06 1.001599 0.0
48
+ H H4 1 0.52073356 0.78817281 0.84257811 1 0.092151 6.5e-05 0.970791 0.0 0.106533 9.6e-05 1.028204 0.0 0.10851 6.3e-05 1.029044 0.0 0.102043 0.105415 0.00012 1.027071 0.0
49
+ H H5 1 0.47925018 0.21183025 0.15741933 1 0.092086 -6.6e-05 0.970994 0.0 0.106465 -9.5e-05 1.028397 0.0 0.108425 -6.4e-05 1.029267 0.0 0.102031 0.105349 -0.00012 1.027262 0.0
50
+ H H6 1 0.85839284 0.65668756 0.94731544 1 0.093194 0.000541 0.953881 0.001 0.105994 0.000389 1.011125 0.0 0.108607 0.00025 1.009535 0.0 0.105096 0.103939 0.000502 1.012638 0.001
51
+ H H7 1 0.14162154 0.34333365 0.05268083 1 0.093113 -0.000539 0.954225 -0.001 0.105958 -0.000389 1.011383 0.0 0.108568 -0.00025 1.009807 0.0 0.105073 0.103903 -0.000502 1.012896 -0.001
52
+ H H8 1 0.25681162 0.47336416 0.90874074 1 0.097886 0.000262 0.993577 0.0 0.104194 0.000336 1.065074 0.0 0.107587 0.000144 1.063824 0.0 0.106259 0.10166 0.000566 1.066208 0.0
53
+ H H9 1 0.74320042 0.52665218 0.09125775 1 0.097906 -0.000263 0.993455 0.0 0.104244 -0.000336 1.06495 0.0 0.107638 -0.000144 1.063697 0.0 0.106284 0.101708 -0.000565 1.066087 0.0
54
+ H H10 1 0.78663860 0.19114987 0.04017431 1 0.124511 -4.5e-05 0.968766 0.0 0.141902 1.2e-05 1.033789 0.0 0.143657 -0.0 1.033528 0.0 0.091657 0.140693 3.6e-05 1.033965 0.0
55
+ H H11 1 0.21332354 0.80884214 0.95983026 1 0.124543 4.5e-05 0.968812 0.0 0.141947 -1.2e-05 1.033799 0.0 0.143699 -0.0 1.033536 0.0 0.09171 0.140736 -3.6e-05 1.033981 0.0
56
+ H H12 1 0.49955041 0.19937161 0.98143576 1 0.144621 -2e-06 0.951466 0.0 0.161232 3e-05 1.014843 0.0 0.16433 3e-06 1.012397 0.0 0.099519 0.158881 7.4e-05 1.016853 0.0
57
+ H H13 1 0.50041979 0.80062525 0.01856774 1 0.144651 3e-06 0.951408 0.0 0.161208 -3e-05 1.014836 0.0 0.164295 -2e-06 1.012397 0.0 0.099528 0.158858 -7.4e-05 1.016845 0.0
58
+ H H14 1 0.63943003 0.37321345 0.97731627 1 0.119475 0.000364 0.959403 0.0 0.138495 0.000284 1.027892 0.0 0.139805 0.000146 1.02785 0.0 0.094365 0.137497 0.000432 1.028105 0.0
59
+ H H15 1 0.36053704 0.62678092 0.02269046 1 0.119494 -0.000364 0.959391 0.0 0.138521 -0.000284 1.027889 0.0 0.139824 -0.000146 1.027853 0.0 0.094412 0.137526 -0.000432 1.028099 0.0
60
+ H H16 1 0.10305030 0.89875416 0.75910784 1 0.117751 -0.001014 0.971643 -0.001 0.137058 -0.000445 1.033091 -0.001 0.138735 -0.000389 1.034325 0.0 0.093086 0.136265 -0.000431 1.031269 0.0
61
+ H H17 1 0.89695796 0.10124414 0.24089033 1 0.117792 0.001014 0.971695 0.001 0.137072 0.000446 1.033154 0.001 0.138747 0.000389 1.034392 0.0 0.093082 0.13628 0.000431 1.031335 0.0
62
+ H H18 1 0.17282482 0.98646487 0.84462099 1 0.135228 0.000158 0.997658 0.0 0.153611 0.000403 1.054794 0.0 0.156982 0.000326 1.052628 0.0 0.099434 0.150845 0.000425 1.056757 0.0
63
+ H H19 1 0.82717039 0.01352614 0.15537910 1 0.135335 -0.000158 0.997555 0.0 0.153703 -0.000403 1.054711 0.0 0.157077 -0.000326 1.052544 0.0 0.099482 0.150932 -0.000425 1.056669 0.0
64
+ H H20 1 0.27529453 0.06079637 0.74567319 1 0.126294 -0.000704 0.944724 -0.001 0.138288 -0.00011 1.022406 0.0 0.140535 -0.000288 1.020803 0.0 0.096437 0.135915 9.4e-05 1.024632 0.0
65
+ H H21 1 0.72468833 0.93920898 0.25432889 1 0.1263 0.000704 0.944734 0.001 0.138297 0.00011 1.022415 0.0 0.140544 0.000288 1.020809 0.0 0.096419 0.135925 -9.3e-05 1.024637 0.0
66
+ H H22 1 0.93209526 0.94028302 0.65208688 1 0.069654 0.001838 0.967753 0.002 0.083946 0.00114 1.03328 0.001 0.083811 0.000878 1.033867 0.001 0.103451 0.083935 0.001273 1.032633 0.001
67
+ H H23 1 0.06790609 0.05971282 0.34791276 1 0.069645 -0.001838 0.967805 -0.002 0.083935 -0.001139 1.033357 -0.001 0.083799 -0.000878 1.03395 -0.001 0.103438 0.08393 -0.001272 1.032711 -0.001
68
+ H H24 1 0.02685327 0.12274096 0.60463658 1 0.078278 0.000362 0.916756 0.001 0.096781 0.000488 0.976328 0.001 0.095694 0.000402 0.977586 0.001 0.109528 0.096479 0.000578 0.976963 0.001
69
+ H H25 1 0.97317602 0.87725132 0.39536546 1 0.078237 -0.000363 0.916861 -0.001 0.096713 -0.000488 0.976473 -0.001 0.095628 -0.000402 0.977725 -0.001 0.109513 0.09641 -0.000578 0.977107 -0.001
70
+ H H26 1 0.74130664 0.04382962 0.51215278 1 0.067495 0.003096 0.924078 0.004 0.086143 0.001884 0.983444 0.003 0.086196 0.001416 0.983607 0.002 0.105891 0.086001 0.00208 0.983272 0.003
71
+ H H27 1 0.25870854 0.95617715 0.48784403 1 0.067388 -0.003096 0.924367 -0.004 0.086069 -0.001883 0.983653 -0.003 0.08612 -0.001416 0.98382 -0.002 0.105876 0.085959 -0.002079 0.983443 -0.003
72
+ H H28 1 0.50443951 0.01792811 0.59055862 1 0.055361 6.7e-05 0.923228 0.0 0.074708 6e-06 0.985554 0.0 0.074678 -1.6e-05 0.985531 0.0 0.104172 0.074641 6.9e-05 0.985572 0.0
73
+ H H29 1 0.49558601 0.98207025 0.40943937 1 0.055347 -6.7e-05 0.923226 0.0 0.074695 -5e-06 0.98556 0.0 0.074664 1.6e-05 0.985539 0.0 0.104141 0.074624 -6.9e-05 0.98559 0.0
74
+ H H30 1 0.35380745 0.27382168 0.51820639 1 0.307411 0.000318 0.915268 0.0 0.296667 0.000996 0.974065 0.001 0.303981 0.000804 0.96963 0.0 0.290998 0.291425 0.001092 0.977675 0.001
75
+ H H31 1 0.64619735 0.72617538 0.48179311 1 0.307442 -0.000318 0.915209 0.0 0.296642 -0.000996 0.974074 -0.001 0.303958 -0.000804 0.969633 0.0 0.291018 0.291398 -0.001092 0.977682 -0.001
76
+ H H32 1 0.63982721 0.32500211 0.51142810 1 0.312546 -0.001221 0.899665 -0.002 0.304158 -0.000479 0.95124 -0.001 0.311352 -0.00053 0.947102 -0.001 0.293962 0.299035 -0.000452 0.954604 0.0
77
+ H H33 1 0.36017821 0.67500445 0.48857665 1 0.312588 0.001221 0.899611 0.002 0.304196 0.000479 0.951203 0.001 0.31139 0.00053 0.947061 0.001 0.293988 0.29907 0.000452 0.954568 0.0
78
+ C C34 1 0.97456502 0.58772742 0.72317567 1 -0.221539 -0.00155 3.71478 -0.002 -0.205588 -0.000519 3.976802 0.0 -0.218319 -0.000414 4.000133 0.0 -0.029228 -0.196989 -0.000525 3.959257 0.0
79
+ C C35 1 0.02541901 0.41227434 0.27682609 1 -0.221487 0.001576 3.714664 0.002 -0.205533 0.000519 3.976669 0.0 -0.218267 0.000414 4.000024 0.0 -0.029184 -0.196956 0.000525 3.959136 0.0
80
+ C C36 1 0.74545193 0.68707243 0.74555815 1 -0.055401 -0.000209 3.769531 0.0 -0.085534 -0.000134 4.033387 0.0 -0.083345 -0.000229 4.054557 0.0 -0.090373 -0.086481 -1.3e-05 4.018356 0.0
81
+ C C37 1 0.25458038 0.31291018 0.25444703 1 -0.055567 0.000181 3.768831 0.0 -0.0857 0.000133 4.032682 0.0 -0.08351 0.000228 4.053807 0.0 -0.090467 -0.086657 1.3e-05 4.017679 0.0
82
+ C C38 1 0.69900231 0.71065595 0.82591063 1 -0.068384 0.000629 3.741604 0.001 -0.084552 0.000421 3.993017 0.0 -0.089555 0.000337 4.015632 0.0 -0.09326 -0.081107 0.000455 3.977244 0.0
83
+ C C39 1 0.30099305 0.28933521 0.17408284 1 -0.068147 -0.000599 3.741213 -0.001 -0.084303 -0.000422 3.992614 0.0 -0.089301 -0.000334 4.01524 0.0 -0.093197 -0.08086 -0.000455 3.976845 0.0
84
+ C C40 1 0.88690613 0.63513660 0.88450145 1 -0.044666 -0.000369 3.759429 -0.001 -0.054307 0.000168 4.002045 0.0 -0.052417 5.9e-05 4.021599 0.0 -0.08456 -0.055499 0.000271 3.989164 0.0
85
+ C C41 1 0.11309379 0.36487623 0.11549083 1 -0.044661 0.000337 3.759583 0.0 -0.054293 -0.000167 4.002166 0.0 -0.052398 -6.1e-05 4.021694 0.0 -0.084512 -0.055486 -0.000271 3.989289 0.0
86
+ C C42 1 0.11206396 0.53421411 0.86322624 1 -0.139796 0.005111 3.724552 0.005 -0.160692 0.003123 3.974953 0.003 -0.166917 0.002347 3.995653 0.003 -0.088286 -0.156725 0.003731 3.960365 0.004
87
+ C C43 1 0.88795869 0.46579852 0.13677844 1 -0.139748 -0.005075 3.724895 -0.005 -0.160741 -0.003124 3.975379 -0.003 -0.166966 -0.002345 3.996088 -0.003 -0.088273 -0.156782 -0.00373 3.960774 -0.004
88
+ C C44 1 0.16068262 0.50409485 0.78263973 1 0.196648 0.013418 3.756421 0.014 0.19049 0.009068 4.01333 0.01 0.201199 0.006302 4.037177 0.007 0.092017 0.184256 0.011067 3.996336 0.012
89
+ C C45 1 0.83933677 0.49590469 0.21735822 1 0.196459 -0.013443 3.757171 -0.015 0.190343 -0.009069 4.01409 -0.01 0.20104 -0.006303 4.037951 -0.007 0.091848 0.184151 -0.011068 3.997033 -0.012
90
+ C C46 1 0.74738544 0.21764422 0.83167709 1 -0.094413 -0.00131 3.683602 0.0 -0.095909 0.001598 3.945359 0.003 -0.110139 0.000121 3.967006 0.001 0.082994 -0.086771 0.002883 3.929302 0.004
91
+ C C47 1 0.25260785 0.78234678 0.16832302 1 -0.094437 0.00131 3.683438 0.0 -0.095874 -0.0016 3.945125 -0.003 -0.110097 -0.000118 3.96677 -0.001 0.083011 -0.086739 -0.002882 3.929071 -0.004
92
+ C C48 1 0.86577992 0.19394506 0.91401560 1 0.477018 0.001019 3.687092 0.002 0.466435 0.000764 3.951608 0.001 0.488913 0.000422 3.956852 0.001 0.161364 0.450681 0.001185 3.948305 0.002
93
+ C C49 1 0.13419222 0.80605786 0.08598619 1 0.476998 -0.001017 3.687042 -0.002 0.466471 -0.000765 3.951436 -0.001 0.488944 -0.000421 3.956687 -0.001 0.161364 0.450714 -0.001186 3.948135 -0.002
94
+ C C50 1 0.68467072 0.24135904 0.98284555 1 -0.428329 0.00173 3.690566 0.001 -0.516102 0.001019 3.935064 0.001 -0.520754 0.000509 3.93913 0.0 -0.251618 -0.512565 0.001651 3.932281 0.001
95
+ C C51 1 0.31530338 0.75863188 0.01715537 1 -0.4284 -0.001733 3.690455 -0.001 -0.516179 -0.001019 3.934918 -0.001 -0.520807 -0.00051 3.938991 0.0 -0.251745 -0.512645 -0.001651 3.932133 -0.001
96
+ C C52 1 0.86533522 0.13039619 0.76713240 1 0.327472 -0.006808 3.672233 -0.007 0.321152 0.000211 3.931871 -0.001 0.343643 -0.002537 3.943205 -0.004 0.151482 0.306592 0.003293 3.922977 0.002
97
+ C C53 1 0.13466498 0.86960328 0.23286636 1 0.327729 0.006812 3.672088 0.007 0.3213 -0.000207 3.931795 0.001 0.343793 0.002537 3.943117 0.004 0.151568 0.306737 -0.003291 3.922901 -0.002
98
+ C C54 1 0.11763401 0.01058518 0.78071741 1 -0.3871 0.015147 3.680837 0.017 -0.466879 0.009189 3.916634 0.011 -0.473009 0.00663 3.920376 0.008 -0.243933 -0.46264 0.010888 3.914435 0.012
99
+ C C55 1 0.88235809 0.98941543 0.21928315 1 -0.387303 -0.015147 3.680832 -0.017 -0.467052 -0.009191 3.916676 -0.011 -0.47318 -0.00663 3.92042 -0.008 -0.243975 -0.4628 -0.010889 3.914472 -0.012
100
+ C C56 1 0.86031749 0.06887567 0.63105070 1 -0.002625 0.005401 3.677982 0.005 -0.055887 0.004355 3.941822 0.003 -0.051523 0.002739 3.956961 0.002 -0.071728 -0.057999 0.00554 3.932551 0.005
101
+ C C57 1 0.13969804 0.93112384 0.36894850 1 -0.002521 -0.005398 3.677927 -0.005 -0.055831 -0.004356 3.941789 -0.003 -0.051474 -0.00274 3.956936 -0.002 -0.071743 -0.057952 -0.00554 3.93252 -0.005
102
+ C C58 1 0.65300251 0.08915459 0.56687594 1 0.066102 -0.001837 3.6477 -0.004 0.003372 0.000912 3.924937 -0.001 0.009541 0.000322 3.934895 -0.001 -0.07377 -0.000531 0.001325 3.918382 0.0
103
+ C C59 1 0.34701112 0.91085096 0.43312159 1 0.066168 0.001838 3.647882 0.004 0.003467 -0.000913 3.925055 0.001 0.009639 -0.000319 3.93501 0.001 -0.07372 -0.000456 -0.001325 3.918505 0.0
104
+ S S60 1 0.00991902 0.57608124 0.61739973 1 1.290508 1.1e-05 5.625933 -0.002 1.193803 0.001892 6.149324 -0.001 1.244819 0.001097 6.123858 -0.001 0.505374 1.158714 0.002616 6.165547 0.0
105
+ S S61 1 0.99008002 0.42391581 0.38259984 1 1.290712 -1.2e-05 5.625716 0.002 1.194023 -0.001893 6.149094 0.001 1.245026 -0.001099 6.123621 0.001 0.505464 1.158931 -0.002617 6.165314 0.0
106
+ N N62 1 0.38709245 0.39211286 0.76414482 1 -0.268379 0.091008 3.265328 0.108 -0.246409 0.062217 3.609815 0.078 -0.281727 0.051417 3.633004 0.068 -0.250014 -0.227697 0.067829 3.596975 0.081
107
+ N N63 1 0.61291730 0.60788660 0.23585565 1 -0.268518 -0.091007 3.264924 -0.108 -0.246617 -0.062216 3.609477 -0.078 -0.281903 -0.051422 3.632631 -0.068 -0.250072 -0.227897 -0.067832 3.596594 -0.081
108
+ N N64 1 0.52620303 0.32596575 0.82775326 1 -0.057898 0.048901 3.259702 0.053 -0.042322 0.023915 3.551761 0.026 -0.039532 0.01033 3.577296 0.011 -0.156153 -0.041053 0.037481 3.533039 0.04
109
+ N N65 1 0.47377652 0.67402648 0.17224390 1 -0.05777 -0.04889 3.259294 -0.053 -0.042183 -0.023903 3.55133 -0.026 -0.03939 -0.010327 3.576845 -0.011 -0.156113 -0.040913 -0.037472 3.532607 -0.04
110
+ N N66 1 0.74655960 0.15318428 0.69736721 1 -0.377387 0.103663 3.225262 0.124 -0.33169 0.077245 3.528018 0.098 -0.367753 0.066981 3.547104 0.089 -0.38558 -0.31164 0.080685 3.51734 0.098
111
+ N N67 1 0.25343949 0.84681281 0.30262995 1 -0.377532 -0.10367 3.225184 -0.124 -0.331778 -0.077243 3.527993 -0.098 -0.367804 -0.066979 3.547041 -0.089 -0.385601 -0.311718 -0.080686 3.517301 -0.098
112
+ N N68 1 0.52500341 0.25950631 0.54951339 1 -0.594272 0.074871 3.126022 0.087 -0.563387 0.052067 3.397613 0.063 -0.591204 0.046582 3.395545 0.06 -0.654212 -0.54755 0.052259 3.401376 0.06
113
+ N N69 1 0.47500361 0.74049551 0.45048872 1 -0.594305 -0.074872 3.125883 -0.087 -0.563395 -0.052065 3.397501 -0.063 -0.591183 -0.046581 3.395404 -0.06 -0.654238 -0.547547 -0.052259 3.401252 -0.06
114
+ O O70 1 0.10210422 0.14345214 0.92685545 1 -0.481895 -0.001342 1.935993 -0.002 -0.435178 -0.000676 2.137372 -0.001 -0.455738 -0.001106 2.135765 -0.001 -0.269196 -0.420596 0.000245 2.13828 0.0
115
+ O O71 1 0.89789044 0.85657606 0.07314768 1 -0.481877 0.001336 1.936318 0.002 -0.435161 0.000676 2.137616 0.001 -0.455731 0.001103 2.136025 0.001 -0.269154 -0.420588 -0.000246 2.138539 0.0
116
+ O O72 1 0.29891930 0.56020641 0.60141751 1 -0.648285 0.049456 2.079265 0.062 -0.596221 0.042188 2.360165 0.056 -0.625181 0.036091 2.342063 0.051 -0.350533 -0.577178 0.045059 2.372482 0.058
117
+ O O73 1 0.70108356 0.43979665 0.39858214 1 -0.648331 -0.049456 2.079273 -0.062 -0.596272 -0.042185 2.360151 -0.056 -0.625216 -0.036091 2.342048 -0.051 -0.35052 -0.577215 -0.045058 2.37245 -0.058
118
+ O O74 1 0.91549584 0.43352724 0.60346724 1 -0.655948 -0.002561 2.004378 -0.002 -0.621762 -0.002019 2.289626 -0.002 -0.64536 -0.002172 2.272998 -0.002 -0.3354 -0.605382 -0.001754 2.300814 -0.001
119
+ O O75 1 0.08451739 0.56646745 0.39653237 1 -0.656059 0.002562 2.004249 0.002 -0.621885 0.002019 2.289522 0.002 -0.645465 0.002172 2.272876 0.002 -0.335481 -0.605506 0.001753 2.30072 0.001
120
+ O O76 1 0.87140501 0.72844773 0.57313882 1 -0.633309 0.007493 1.96419 0.009 -0.574145 0.005817 2.201442 0.008 -0.595839 0.004086 2.188701 0.006 -0.323343 -0.558254 0.007314 2.209618 0.009
121
+ O O77 1 0.12858936 0.27155163 0.42686361 1 -0.633292 -0.007494 1.964135 -0.009 -0.574171 -0.005817 2.201412 -0.008 -0.595838 -0.004086 2.188658 -0.006 -0.323336 -0.558276 -0.007314 2.209592 -0.009
qmof_database/relaxed_structures/qmof-82f9a80.cif ADDED
@@ -0,0 +1,228 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH24C30(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.90199212
5
+ _cell_length_b 12.90201643
6
+ _cell_length_c 15.31371925
7
+ _cell_angle_alpha 89.99976977
8
+ _cell_angle_beta 90.00001184
9
+ _cell_angle_gamma 119.99995098
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH24C30(N2O3)2
12
+ _chemical_formula_sum 'Co3 H72 C90 N12 O18'
13
+ _cell_volume 2207.62798101
14
+ _cell_formula_units_Z 3
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_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 0.38576068 0.00000012 0.00000030 1 1.264383 2.601038 0.661051 0.858184 2.807129 2.452771 2.582
35
+ Co Co1 1 0.61423509 0.61423678 0.66666593 1 1.26343 2.601081 0.661042 0.858194 2.807096 2.452735 2.582
36
+ Co Co2 1 0.99999810 0.38576352 0.33333387 1 1.264474 2.600991 0.661041 0.8582 2.807096 2.452702 2.582
37
+ H H3 1 0.48513578 0.11936374 0.81760658 1 0.182789 0.000542 0.137124 0.102851 1e-05 1.032334 0.0
38
+ H H4 1 0.63422768 0.51486384 0.48427801 1 0.193835 0.000549 0.137118 0.102847 1e-05 1.032363 0.0
39
+ H H5 1 0.88062244 0.36575227 0.15094711 1 0.190985 0.000543 0.137134 0.102847 1e-05 1.03225 0.0
40
+ H H6 1 0.36577390 0.88063747 0.18239381 1 0.183359 0.000543 0.137145 0.102875 1e-05 1.032288 0.0
41
+ H H7 1 0.11936421 0.48513684 0.51572237 1 0.182753 0.000542 0.137124 0.102843 1e-05 1.032379 0.0
42
+ H H8 1 0.51487028 0.63425014 0.84905267 1 0.200829 0.000546 0.137127 0.102822 1e-05 1.032316 0.0
43
+ H H9 1 0.87911834 0.42281922 0.59405557 1 0.058868 0.000283 0.10229 0.098745 9.9e-05 1.028311 0.0
44
+ H H10 1 0.54370121 0.12088148 0.26072684 1 0.074552 0.000278 0.102287 0.098763 9.9e-05 1.028224 0.0
45
+ H H11 1 0.57718388 0.45630508 0.92738992 1 0.09046 0.000278 0.10229 0.09882 9.9e-05 1.028306 0.0
46
+ H H12 1 0.45629601 0.57717935 0.40594356 1 0.090375 0.000278 0.102289 0.098742 9.9e-05 1.028287 0.0
47
+ H H13 1 0.42281895 0.87911778 0.73927421 1 0.059179 0.000283 0.102289 0.098782 9.9e-05 1.02822 0.0
48
+ H H14 1 0.12087960 0.54369614 0.07260980 1 0.074574 0.000278 0.102296 0.098808 9.9e-05 1.028311 0.0
49
+ H H15 1 0.64753086 0.11048619 0.11304817 1 0.079627 0.000115 0.105656 0.119025 -0.000117 1.009004 0.0
50
+ H H16 1 0.46295122 0.35246080 0.77971793 1 0.100816 0.000119 0.10564 0.119055 -0.000117 1.008988 0.0
51
+ H H17 1 0.88951003 0.53704731 0.44638191 1 0.084223 0.00012 0.105656 0.119047 -0.000117 1.008998 0.0
52
+ H H18 1 0.53704673 0.88951349 0.88695094 1 0.083458 0.00012 0.105638 0.118992 -0.000117 1.009006 0.0
53
+ H H19 1 0.11049198 0.64753961 0.22028178 1 0.077146 0.000116 0.105634 0.119046 -0.000117 1.008958 0.0
54
+ H H20 1 0.35246372 0.46295356 0.55361851 1 0.102206 0.000119 0.105644 0.119012 -0.000117 1.009024 0.0
55
+ H H21 1 0.81633959 0.40183662 0.75020578 1 0.109038 1.8e-05 0.108027 0.125142 -2.4e-05 1.015896 0.0
56
+ H H22 1 0.58548527 0.18365245 0.41687561 1 0.106476 1.8e-05 0.108061 0.125221 -2.4e-05 1.015774 0.0
57
+ H H23 1 0.59816735 0.41451174 0.08353164 1 0.107188 1.8e-05 0.108048 0.125228 -2.4e-05 1.015806 0.0
58
+ H H24 1 0.41450260 0.59816264 0.24979334 1 0.106866 1.8e-05 0.108074 0.125223 -2.4e-05 1.015954 0.0
59
+ H H25 1 0.40183171 0.81634524 0.58312610 1 0.109187 1.8e-05 0.108053 0.125211 -2.4e-05 1.015869 0.0
60
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199
+ N N165 1 0.54997720 0.11619286 0.94597188 1 -1.19988 0.055305 -0.350944 -0.3557 0.028806 3.534803 0.044
200
+ N N166 1 0.56621927 0.45002263 0.61264275 1 -1.210495 0.055262 -0.350893 -0.355597 0.028807 3.534852 0.044
201
+ N N167 1 0.88379462 0.43376982 0.27930837 1 -1.200356 0.055179 -0.350958 -0.355749 0.028807 3.534856 0.044
202
+ N N168 1 0.43378498 0.88380668 0.05402787 1 -1.199768 0.055177 -0.35093 -0.355614 0.028805 3.534791 0.044
203
+ N N169 1 0.11619761 0.54997799 0.38735697 1 -1.205911 0.055313 -0.350908 -0.355575 0.028806 3.534753 0.044
204
+ N N170 1 0.45002496 0.56623152 0.72069141 1 -1.208227 0.055261 -0.35095 -0.355747 0.028807 3.53477 0.044
205
+ N N171 1 0.67453562 0.19132171 0.83199749 1 -1.256373 0.007028 -0.224941 -0.065451 0.003365 3.743494 0.005
206
+ N N172 1 0.51678619 0.32546183 0.49866803 1 -1.281371 0.00702 -0.224855 -0.065397 0.003366 3.74357 0.005
207
+ N N173 1 0.80867321 0.48320715 0.16533009 1 -1.268773 0.007033 -0.224925 -0.065337 0.003369 3.743135 0.005
208
+ N N174 1 0.48321537 0.80867925 0.16800162 1 -1.269312 0.007027 -0.224944 -0.065577 0.003365 3.743646 0.005
209
+ N N175 1 0.19132407 0.67453913 0.50133234 1 -1.257244 0.00703 -0.224864 -0.065366 0.003366 3.743481 0.005
210
+ N N176 1 0.32546619 0.51679353 0.83466967 1 -1.28192 0.007027 -0.224954 -0.065381 0.003369 3.743093 0.005
211
+ O O177 1 0.91273799 0.34317969 0.45340013 1 -1.170217 0.062477 -0.31455 -0.565848 0.032327 2.384954 0.053
212
+ O O178 1 0.43044238 0.08727691 0.12006413 1 -1.161647 0.062468 -0.314511 -0.565766 0.032328 2.384989 0.053
213
+ O O179 1 0.65682664 0.56955526 0.78672502 1 -1.163562 0.062504 -0.314588 -0.565892 0.032331 2.384952 0.053
214
+ O O180 1 0.56955988 0.65682122 0.54659966 1 -1.163556 0.062499 -0.314525 -0.565812 0.032328 2.384959 0.053
215
+ O O181 1 0.34316313 0.91272568 0.87993560 1 -1.169818 0.062474 -0.314504 -0.565734 0.032328 2.384965 0.053
216
+ O O182 1 0.08726953 0.43044184 0.21327405 1 -1.161946 0.062484 -0.314554 -0.56586 0.032331 2.385015 0.053
217
+ O O183 1 0.76140336 0.15611154 0.42366827 1 -1.192932 -0.001031 -0.313427 -0.542283 -0.001867 2.208634 -0.001
218
+ O O184 1 0.39474491 0.23863516 0.09033105 1 -1.187638 -0.001032 -0.313361 -0.542273 -0.001866 2.208835 -0.001
219
+ O O185 1 0.84387995 0.60525519 0.75698694 1 -1.17713 -0.001033 -0.313366 -0.542353 -0.001869 2.208933 -0.001
220
+ O O186 1 0.60528530 0.84388542 0.57633282 1 -1.17757 -0.001033 -0.313435 -0.542276 -0.001867 2.208679 -0.001
221
+ O O187 1 0.15611131 0.76136037 0.90967192 1 -1.192102 -0.001031 -0.313312 -0.542258 -0.001867 2.208946 -0.001
222
+ O O188 1 0.23862959 0.39475231 0.24301478 1 -1.187963 -0.001035 -0.313374 -0.542356 -0.001869 2.208994 -0.001
223
+ O O189 1 0.30959443 0.10865572 0.95395686 1 -1.154922 0.051653 -0.398738 -0.490839 0.026678 2.411886 0.043
224
+ O O190 1 0.79905494 0.69041071 0.62060908 1 -1.154489 0.051554 -0.398798 -0.490854 0.026676 2.411813 0.043
225
+ O O191 1 0.89134437 0.20093938 0.28726503 1 -1.172734 0.05161 -0.398903 -0.490985 0.026675 2.411719 0.043
226
+ O O192 1 0.20093837 0.89134232 0.04604611 1 -1.171984 0.05161 -0.398789 -0.490919 0.026677 2.411874 0.043
227
+ O O193 1 0.10864535 0.30959114 0.37939066 1 -1.154286 0.051653 -0.398804 -0.490833 0.026677 2.411804 0.043
228
+ O O194 1 0.69040429 0.79906053 0.71273281 1 -1.154635 0.051556 -0.398887 -0.490924 0.026674 2.411686 0.043
qmof_database/relaxed_structures/qmof-8539847.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH8C10(SN3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.43413292
5
+ _cell_length_b 9.04225979
6
+ _cell_length_c 9.04342369
7
+ _cell_angle_alpha 116.56050230
8
+ _cell_angle_beta 91.79623826
9
+ _cell_angle_gamma 88.16106317
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH8C10(SN3)2
12
+ _chemical_formula_sum 'Mn2 H16 C20 S4 N12'
13
+ _cell_volume 616.46766985
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_bader_charge
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_ddec_charge
38
+ _atom_site_hse06_ddec_spin_density
39
+ _atom_site_hse06_ddec_sum_bond_order
40
+ _atom_site_hse06_magmom
41
+ _atom_site_pbe_cm5_charge
42
+ _atom_site_pbe_ddec_charge
43
+ _atom_site_pbe_ddec_spin_density
44
+ _atom_site_pbe_ddec_sum_bond_order
45
+ _atom_site_pbe_magmom
46
+ Mn Mn0 1 0.00000220 0.50000191 0.50000136 1 0.988895 4.845417 2.045961 4.623 1.481363 4.539832 0.805873 4.724843 2.567242 4.459 0.861503 4.775863 2.509247 4.541 0.637468 0.763635 4.660474 2.609741 4.371
47
+ Mn Mn1 1 0.49999138 0.99998417 0.99997551 1 0.661994 -1.240148 2.972574 -1.184 1.397258 -1.084009 0.553299 -1.135866 3.529554 -1.081 0.584821 -1.07887 3.480622 -1.022 0.70567 0.5304 -1.137169 3.557958 -1.079
48
+ H H2 1 0.73288891 0.28724451 0.20294779 1 0.07501 -0.000286 0.940947 0.0 0.145424 0.00068 0.08248 0.000379 1.005543 0.0 0.0839 0.000213 1.002772 0.0 0.134733 0.081157 0.000529 1.008053 0.0
49
+ H H3 1 0.26713904 0.20289539 0.28729033 1 0.07495 -0.000287 0.940846 0.0 0.144631 0.000683 0.082303 0.000382 1.005682 0.0 0.083723 0.000214 1.002892 0.0 0.134816 0.080977 0.000531 1.008211 0.0
50
+ H H4 1 0.26711358 0.71274713 0.79705271 1 0.074883 -0.000287 0.94106 0.0 0.145308 0.00068 0.082352 0.000379 1.005677 0.0 0.083778 0.000213 1.002898 0.0 0.134691 0.081027 0.000529 1.008189 0.0
51
+ H H5 1 0.73285845 0.79709995 0.71269846 1 0.074911 -0.000287 0.940731 0.0 0.144602 0.000683 0.082282 0.000382 1.005545 0.0 0.08366 0.000214 1.002821 0.0 0.134817 0.080954 0.000531 1.008075 0.0
52
+ H H6 1 0.74801859 0.97406895 0.52228189 1 0.12165 0.000531 0.945383 0.001 0.091549 0.000683 0.130798 0.000257 1.003609 0.0 0.133159 0.000154 1.004551 0.0 0.111402 0.128913 0.000372 1.003526 0.0
53
+ H H7 1 0.25190714 0.52215452 0.97403878 1 0.121648 0.000538 0.945491 0.001 0.089466 0.000684 0.130536 0.000257 1.004056 0.0 0.132912 0.000154 1.004984 0.0 0.11113 0.128646 0.000372 1.003973 0.0
54
+ H H8 1 0.25199217 0.02593127 0.47772585 1 0.121645 0.000532 0.945388 0.001 0.091177 0.000683 0.130763 0.000257 1.003667 0.0 0.133125 0.000153 1.004609 0.0 0.111383 0.128875 0.000372 1.003591 0.0
55
+ H H9 1 0.74808913 0.47785943 0.02596709 1 0.121683 0.000539 0.945529 0.001 0.089568 0.000684 0.130544 0.000257 1.00413 0.0 0.132922 0.000154 1.005055 0.0 0.111109 0.128652 0.000372 1.004049 0.0
56
+ H H10 1 0.94903006 0.19515527 0.57277063 1 0.072043 -0.000573 0.989078 -0.001 0.142868 0.000979 0.076649 0.000331 1.063381 0.0 0.079401 3.9e-05 1.059298 0.0 0.108652 0.074457 0.000544 1.066586 0.0
57
+ H H11 1 0.45446192 0.29466663 0.91700605 1 0.072699 -0.00031 0.988194 -0.001 0.120577 0.000561 0.078548 0.000488 1.060265 0.0 0.080777 0.000316 1.05655 0.0 0.112123 0.076866 0.000597 1.06298 0.0
58
+ H H12 1 0.54560668 0.91712573 0.29496277 1 0.072813 -0.000308 0.987921 -0.001 0.126048 0.000525 0.078763 0.000487 1.059887 0.0 0.080951 0.000317 1.056247 0.0 0.112261 0.077085 0.000597 1.062594 0.0
59
+ H H13 1 0.05079811 0.57279756 0.19526956 1 0.072012 -0.000576 0.989347 -0.001 0.139287 0.000997 0.076612 0.00033 1.063651 0.0 0.079353 3.8e-05 1.059612 0.0 0.108684 0.074442 0.000541 1.066796 0.0
60
+ H H14 1 0.05097473 0.80484748 0.42723704 1 0.071992 -0.000574 0.989142 -0.001 0.143106 0.000977 0.076657 0.000331 1.063408 0.0 0.079418 4e-05 1.059326 0.0 0.108668 0.074462 0.000545 1.066617 0.0
61
+ H H15 1 0.54552838 0.70533745 0.08298761 1 0.072659 -0.000311 0.988205 -0.001 0.120415 0.000561 0.078487 0.000488 1.0603 0.0 0.080724 0.000316 1.056565 0.0 0.112072 0.076809 0.000597 1.063018 0.0
62
+ H H16 1 0.45440054 0.08286958 0.70504164 1 0.07289 -0.00031 0.987888 -0.001 0.126115 0.000525 0.078816 0.000487 1.059873 0.0 0.081004 0.000317 1.056225 0.0 0.112238 0.077149 0.000597 1.062555 0.0
63
+ H H17 1 0.94920187 0.42721142 0.80474080 1 0.072 -0.000577 0.989313 -0.001 0.140912 0.000992 0.076618 0.000329 1.063576 0.0 0.079339 3.8e-05 1.059592 0.0 0.108665 0.07445 0.00054 1.066724 0.0
64
+ C C18 1 0.73845086 0.21539975 0.27245764 1 0.307565 0.011653 3.632321 0.01 1.082497 0.010792 0.2517 0.009667 3.904107 0.007 0.270033 0.007791 3.913913 0.006 0.192756 0.238721 0.010062 3.89829 0.007
65
+ C C19 1 0.26153415 0.27234044 0.21538388 1 0.307837 0.011824 3.631873 0.01 1.080668 0.010927 0.251884 0.009776 3.904085 0.007 0.270286 0.007874 3.913828 0.006 0.192472 0.238862 0.010151 3.898296 0.007
66
+ C C20 1 0.26155398 0.78459682 0.72754730 1 0.30777 0.01169 3.631996 0.01 1.082495 0.010815 0.251921 0.009687 3.903812 0.007 0.270264 0.007807 3.913593 0.006 0.192878 0.238934 0.010079 3.898001 0.007
67
+ C C21 1 0.73846214 0.72765739 0.78460710 1 0.30792 0.01183 3.63158 0.01 1.080818 0.010934 0.252001 0.009782 3.903823 0.007 0.270422 0.00788 3.913562 0.006 0.192511 0.238984 0.010157 3.898036 0.007
68
+ C C22 1 0.74645591 0.04271375 0.44944769 1 -0.159429 -0.01011 3.720626 -0.009 0.047713 -0.003394 -0.165418 -0.00262 3.967321 -0.003 -0.177071 -0.003284 3.984241 -0.003 -0.081071 -0.158804 -0.001152 3.957961 -0.002
69
+ C C23 1 0.25349199 0.44928918 0.04265986 1 -0.159237 -0.01024 3.720947 -0.009 0.049935 -0.003449 -0.165052 -0.00266 3.96756 -0.003 -0.176711 -0.003326 3.984444 -0.003 -0.0809 -0.158444 -0.001174 3.958212 -0.002
70
+ C C24 1 0.25355013 0.95728529 0.55056057 1 -0.159271 -0.010144 3.720412 -0.009 0.048371 -0.003405 -0.165288 -0.002628 3.967152 -0.003 -0.176939 -0.003293 3.984061 -0.003 -0.081033 -0.158673 -0.001158 3.957784 -0.002
71
+ C C25 1 0.74650312 0.55071734 0.95734049 1 -0.159322 -0.010244 3.721077 -0.009 0.049854 -0.003451 -0.165114 -0.002661 3.967657 -0.003 -0.17677 -0.003329 3.984536 -0.003 -0.080884 -0.158507 -0.001174 3.958313 -0.002
72
+ C C26 1 0.85487106 0.16574026 0.47928630 1 0.166863 0.022145 3.683552 0.018 0.493306 0.019148 0.130501 0.015938 3.936182 0.012 0.146732 0.01005 3.946316 0.008 0.058378 0.118875 0.018742 3.930453 0.014
73
+ C C27 1 0.36389004 0.32207428 0.00928632 1 0.163088 0.019603 3.652581 0.016 0.453333 0.015279 0.125201 0.012099 3.905542 0.009 0.140886 0.007874 3.915435 0.006 0.060266 0.114274 0.013858 3.899803 0.01
74
+ C C28 1 0.63612493 0.00939419 0.32229434 1 0.163048 0.019408 3.652308 0.016 0.454743 0.015145 0.124926 0.011996 3.905276 0.009 0.140564 0.0078 3.915254 0.006 0.060248 0.114034 0.013784 3.899523 0.01
75
+ C C29 1 0.14501829 0.47923192 0.16576922 1 0.166699 0.022418 3.682997 0.019 0.494374 0.019343 0.130389 0.016107 3.935631 0.012 0.146669 0.010162 3.945685 0.008 0.058298 0.118745 0.018885 3.929935 0.014
76
+ C C30 1 0.14513136 0.83426128 0.52072080 1 0.166843 0.02221 3.683463 0.018 0.493236 0.019188 0.130418 0.015972 3.93618 0.012 0.146648 0.010072 3.946315 0.008 0.05834 0.118785 0.018778 3.930459 0.014
77
+ C C31 1 0.63610386 0.67792729 0.99070739 1 0.163164 0.01961 3.652419 0.016 0.453648 0.015284 0.125319 0.012104 3.905376 0.009 0.141012 0.007879 3.915267 0.006 0.06031 0.114382 0.013864 3.899639 0.01
78
+ C C32 1 0.36388228 0.99060360 0.67771116 1 0.162756 0.019464 3.652095 0.016 0.454227 0.015175 0.124735 0.01202 3.904987 0.009 0.14039 0.007815 3.91497 0.006 0.060235 0.113843 0.013807 3.89925 0.01
79
+ C C33 1 0.85498161 0.52077581 0.83423505 1 0.166785 0.022428 3.682909 0.019 0.492547 0.019358 0.130475 0.016115 3.935578 0.012 0.146752 0.010168 3.945624 0.008 0.058356 0.118825 0.018894 3.929895 0.014
80
+ C C34 1 0.70561146 0.62171576 0.37814676 1 0.287591 0.031733 4.066364 0.031 0.493224 0.040707 0.27081 0.037696 4.369858 0.036 0.295967 0.034242 4.383938 0.033 0.143979 0.25336 0.041135 4.358927 0.039
81
+ C C35 1 0.20966564 0.88712880 0.11275678 1 0.26598 0.00027 4.029126 0.0 0.486162 -0.00894 0.252836 -0.010369 4.341061 -0.01 0.277208 -0.012605 4.356331 -0.012 0.14374 0.234989 -0.009915 4.328664 -0.009
82
+ C C36 1 0.79033066 0.11286780 0.88723366 1 0.265943 0.000276 4.028979 0.0 0.485819 -0.008946 0.252796 -0.010372 4.340956 -0.01 0.277175 -0.01261 4.356213 -0.012 0.143737 0.234946 -0.009918 4.328564 -0.009
83
+ C C37 1 0.29438733 0.37828580 0.62185587 1 0.287619 0.031735 4.06635 0.031 0.493271 0.040711 0.270841 0.0377 4.369827 0.036 0.295995 0.034247 4.383913 0.033 0.143995 0.253399 0.041141 4.358889 0.039
84
+ S S38 1 0.51758534 0.64064936 0.35883572 1 -0.313199 0.023136 2.107858 0.017 0.125243 0.039509 -0.299649 0.029746 2.411986 0.02 -0.318159 0.023829 2.414274 0.017 -0.142984 -0.284957 0.036266 2.409782 0.025
85
+ S S39 1 0.03123772 0.85450382 0.14520622 1 -0.297301 -0.006357 2.090519 -0.005 0.138061 -0.025245 -0.291184 -0.019589 2.395408 -0.015 -0.316655 -0.015434 2.399171 -0.011 -0.137296 -0.269146 -0.027121 2.391043 -0.021
86
+ S S40 1 0.96875983 0.14550765 0.85480299 1 -0.297197 -0.006359 2.09042 -0.005 0.138331 -0.025255 -0.291096 -0.019597 2.395326 -0.015 -0.316553 -0.015441 2.399068 -0.011 -0.137226 -0.269055 -0.027131 2.390961 -0.021
87
+ S S41 1 0.48241463 0.35935094 0.64116527 1 -0.313252 0.02314 2.10787 0.017 0.125376 0.039512 -0.299697 0.029749 2.412 0.02 -0.318209 0.02383 2.414293 0.017 -0.143009 -0.285012 0.036268 2.409789 0.025
88
+ N N42 1 0.84541754 0.25751110 0.39575717 1 -0.352377 0.017975 3.179804 0.007 -1.30529 0.042268 -0.281834 0.030025 3.455559 0.016 -0.305488 0.026359 3.468133 0.014 -0.300206 -0.265191 0.03392 3.447379 0.019
89
+ N N43 1 0.36366009 0.22606792 0.08922830 1 -0.294928 0.007632 3.222608 0.01 -1.2224 0.010891 -0.225421 0.008835 3.496693 0.011 -0.248719 0.003586 3.511397 0.006 -0.30427 -0.209614 0.012589 3.485751 0.015
90
+ N N44 1 0.63636226 0.08932818 0.22629263 1 -0.294682 0.007576 3.220753 0.01 -1.22355 0.010914 -0.224815 0.008851 3.494248 0.011 -0.248133 0.003628 3.50898 0.006 -0.303427 -0.209008 0.012605 3.483357 0.015
91
+ N N45 1 0.15451869 0.39574598 0.25759290 1 -0.352229 0.01791 3.179915 0.007 -1.302819 0.042336 -0.281569 0.03 3.455754 0.016 -0.305209 0.026338 3.468248 0.014 -0.300119 -0.264943 0.033905 3.447616 0.019
92
+ N N46 1 0.15458486 0.74249044 0.60424882 1 -0.352394 0.017948 3.179617 0.007 -1.305385 0.042266 -0.28186 0.030016 3.455424 0.016 -0.305509 0.02635 3.467992 0.014 -0.300293 -0.265219 0.033915 3.447247 0.019
93
+ N N47 1 0.63632782 0.77392998 0.91075816 1 -0.294949 0.007632 3.22249 0.01 -1.222835 0.010891 -0.225542 0.008836 3.4967 0.011 -0.248843 0.003585 3.511395 0.006 -0.304337 -0.209724 0.012592 3.485739 0.015
94
+ N N48 1 0.36364742 0.91066960 0.77371955 1 -0.294619 0.007572 3.220812 0.01 -1.223302 0.010925 -0.224814 0.008858 3.494337 0.011 -0.248128 0.003626 3.509058 0.006 -0.303553 -0.209016 0.012617 3.483462 0.015
95
+ N N49 1 0.84548242 0.60425678 0.74240808 1 -0.352289 0.017904 3.17981 0.007 -1.302462 0.042331 -0.281677 0.029998 3.455716 0.016 -0.305307 0.026336 3.468193 0.014 -0.300171 -0.26505 0.033904 3.447593 0.019
96
+ N N50 1 0.84598365 0.60703871 0.39310388 1 -0.593803 0.009892 2.963296 -0.012 -1.405072 0.032006 -0.535566 0.015426 3.268216 -0.014 -0.561288 0.008816 3.268991 -0.019 -0.425905 -0.516291 0.021692 3.266973 -0.008
97
+ N N51 1 0.34186781 0.91288338 0.08711541 1 -0.519723 0.002113 3.173845 0.009 -1.379554 -0.001996 -0.483931 0.001635 3.499744 0.012 -0.508199 0.006337 3.504717 0.017 -0.439204 -0.464928 -0.004014 3.493241 0.006
98
+ N N52 1 0.65812497 0.08709962 0.91286342 1 -0.51985 0.002112 3.173924 0.009 -1.379151 -0.001976 -0.484024 0.001636 3.499764 0.012 -0.508287 0.00634 3.50472 0.017 -0.439286 -0.465021 -0.004015 3.493268 0.006
99
+ N N53 1 0.15401396 0.39296410 0.60690039 1 -0.593798 0.00989 2.963293 -0.012 -1.405107 0.032007 -0.535582 0.015427 3.268252 -0.014 -0.561299 0.008816 3.269026 -0.019 -0.425907 -0.516313 0.021693 3.267013 -0.008
qmof_database/relaxed_structures/qmof-856a76d.cif ADDED
@@ -0,0 +1,201 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH30C34I4NO14
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.13936775
5
+ _cell_length_b 18.47134566
6
+ _cell_length_c 19.43824670
7
+ _cell_angle_alpha 90.26344443
8
+ _cell_angle_beta 88.45398619
9
+ _cell_angle_gamma 89.80542806
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH30C34I4NO14
12
+ _chemical_formula_sum 'Zn2 H60 C68 I8 N2 O28'
13
+ _cell_volume 5792.64266354
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 0.50505091 0.57764049 0.50624536 1 1.323215 0 0.687737 0.874871 0 2.313387 0
35
+ Zn Zn1 1 0.50289413 0.41735845 0.50025405 1 1.301338 0 0.68408 0.873363 0 2.312612 0
36
+ H H2 1 0.62717836 0.34300125 0.73181731 1 0.027348 0 0.092359 0.088152 0 0.989834 0
37
+ H H3 1 0.60285733 0.37807050 0.64810029 1 0.076617 0 0.095096 0.105495 0 1.019213 0
38
+ H H4 1 0.57569510 0.28732106 0.67041374 1 0.020958 0 0.094193 0.094961 0 1.003798 0
39
+ H H5 1 0.28964981 0.51152374 0.33999600 1 0.063496 0 0.091431 0.094541 0 0.992503 0
40
+ H H6 1 0.25083864 0.42129638 0.34900396 1 0.063618 0 0.088382 0.093918 0 1.028334 0
41
+ H H7 1 0.25594137 0.46273079 0.26516310 1 0.071713 0 0.091784 0.09114 0 1.008113 0
42
+ H H8 1 0.70317456 0.51658038 0.23501196 1 0.030986 0 0.094021 0.092772 0 0.998765 0
43
+ H H9 1 0.66815102 0.48090227 0.31706832 1 0.062456 0 0.095113 0.101061 0 0.997758 0
44
+ H H10 1 0.72972698 0.56132213 0.31384521 1 0.061668 0 0.099872 0.102125 0 0.99767 0
45
+ H H11 1 0.63327107 0.61547570 0.67977944 1 0.069475 0 0.092678 0.098485 0 1.011823 0
46
+ H H12 1 0.62489609 0.65541563 0.76499536 1 0.028965 0 0.088375 0.080041 0 1.007525 0
47
+ H H13 1 0.59526311 0.70618234 0.69086044 1 0.053578 0 0.09675 0.102043 0 0.987613 0
48
+ H H14 1 0.38608939 0.31598913 0.78667902 1 0.068582 0 0.09223 0.089814 0 1.026212 0
49
+ H H15 1 0.33881461 0.36491807 0.85788779 1 0.021992 0 0.087363 0.078903 0 1.019143 0
50
+ H H16 1 0.39192325 0.28111379 0.87271377 1 0.052919 0 0.101449 0.105384 0 0.978149 0
51
+ H H17 1 0.32300456 0.32261208 0.13652908 1 0.040082 0 0.102243 0.105545 0 0.978596 0
52
+ H H18 1 0.38567123 0.32733767 0.21154830 1 0.079231 0 0.09318 0.091015 0 1.011062 0
53
+ H H19 1 0.43183325 0.34109694 0.12713232 1 0.032828 0 0.089281 0.084067 0 1.009605 0
54
+ H H20 1 0.60468200 0.67458258 0.20639928 1 0.068538 0 0.091831 0.088347 0 1.035654 0
55
+ H H21 1 0.52810823 0.68143485 0.14098719 1 0.039602 0 0.087734 0.079615 0 1.011592 0
56
+ H H22 1 0.63629772 0.68142614 0.11717334 1 0.047706 0 0.103003 0.107825 0 0.976521 0
57
+ H H23 1 0.35975250 0.64969218 0.86040996 1 0.054331 0 0.089944 0.088832 0 1.032151 0
58
+ H H24 1 0.42030745 0.69199828 0.79203357 1 0.057797 0 0.092511 0.092012 0 1.032984 0
59
+ H H25 1 0.43053790 0.72136891 0.87964012 1 0.042335 0 0.099189 0.103319 0 0.980364 0
60
+ H H26 1 0.23474253 0.50640196 0.00107551 1 0.071014 0 0.097739 0.100402 0 1.015568 0
61
+ H H27 1 0.26251897 0.44830382 0.92955316 1 0.060282 0 0.089819 0.083153 0 1.016123 0
62
+ H H28 1 0.20685422 0.53083638 0.91515419 1 0.064144 0 0.102682 0.106097 0 0.979333 0
63
+ H H29 1 0.66779168 0.37360758 0.01059656 1 0.074201 0 0.095313 0.095157 0 1.020655 0
64
+ H H30 1 0.58088343 0.33859366 0.05881827 1 0.037508 0 0.092781 0.087322 0 1.00194 0
65
+ H H31 1 0.67353544 0.36270594 0.10242388 1 0.057336 0 0.100976 0.102994 0 0.981194 0
66
+ H H32 1 0.31850629 0.64893895 0.01932469 1 0.055989 0 0.093763 0.090426 0 1.016017 0
67
+ H H33 1 0.38065231 0.65887849 0.09427128 1 0.019503 0 0.089871 0.083591 0 1.009972 0
68
+ H H34 1 0.27050545 0.64778395 0.10393974 1 0.019805 0 0.103609 0.107541 0 0.976441 0
69
+ H H35 1 0.69099776 0.51888387 0.97576669 1 0.021163 0 0.095544 0.095631 0 0.999723 0
70
+ H H36 1 0.64384625 0.55355378 0.89978476 1 0.063433 0 0.095142 0.09765 0 1.002474 0
71
+ H H37 1 0.71913897 0.48181922 0.89244205 1 0.028056 0 0.10291 0.10607 0 0.979575 0
72
+ H H38 1 0.32876514 0.63943369 0.65573095 1 0.066666 0 0.114843 0.129506 0 0.96089 0
73
+ H H39 1 0.29851438 0.69747835 0.58759715 1 0.03516 0 0.088715 0.087898 0 1.024167 0
74
+ H H40 1 0.33760589 0.73602647 0.66603687 1 0.054134 0 0.096917 0.095384 0 1.014652 0
75
+ H H41 1 0.70138420 0.24194201 0.40526886 1 0.053115 0 0.092276 0.093713 0 1.018821 0
76
+ H H42 1 0.70161804 0.32287339 0.45862192 1 0.086802 0 0.08993 0.102916 0 1.036304 0
77
+ H H43 1 0.70809958 0.33037806 0.36691700 1 0.062684 0 0.106328 0.117646 0 0.978516 0
78
+ H H44 1 0.69739156 0.67385060 0.35988377 1 0.09491 0 0.107177 0.116992 0 0.997391 0
79
+ H H45 1 0.69742133 0.66856125 0.45178170 1 0.10605 0 0.08859 0.099993 0 1.039809 0
80
+ H H46 1 0.68781983 0.75576205 0.41003773 1 0.0369 0 0.091117 0.089394 0 1.019547 0
81
+ H H47 1 0.29514227 0.24938027 0.58861630 1 0.089856 0 0.092435 0.09137 0 1.024893 0
82
+ H H48 1 0.29634613 0.33053785 0.53643480 1 0.102462 0 0.087951 0.098208 0 1.050587 0
83
+ H H49 1 0.29397699 0.33773177 0.62826927 1 0.069912 0 0.112216 0.126192 0 0.961264 0
84
+ H H50 1 0.35880234 0.93287147 0.58097342 1 0.072621 0 0.091157 0.098391 0 1.015807 0
85
+ H H51 1 0.29557656 0.85371648 0.57167374 1 0.066128 0 0.089423 0.086136 0 1.01771 0
86
+ H H52 1 0.31729131 0.88828592 0.65580013 1 0.045808 0 0.110012 0.118451 0 0.965511 0
87
+ H H53 1 0.57791707 0.22368336 0.31312499 1 0.060169 0 0.103208 0.108937 0 1.007637 0
88
+ H H54 1 0.50633930 0.14921230 0.31484875 1 0.066431 0 0.085729 0.085055 0 1.031013 0
89
+ H H55 1 0.61429169 0.13309203 0.29520274 1 0.061613 0 0.109662 0.119004 0 0.965985 0
90
+ H H56 1 0.48204211 0.81245807 0.31580748 1 0.040555 0 0.088651 0.089316 0 1.019998 0
91
+ H H57 1 0.57477403 0.85972262 0.29004015 1 0.052 0 0.107381 0.116883 0 0.968562 0
92
+ H H58 1 0.57921375 0.76497309 0.31139520 1 0.08062 0 0.101391 0.106678 0 1.023031 0
93
+ H H59 1 0.37684495 0.13728531 0.69418294 1 0.062571 0 0.108443 0.118164 0 0.966503 0
94
+ H H60 1 0.41695635 0.22641528 0.67676924 1 0.082152 0 0.103814 0.110106 0 1.026252 0
95
+ H H61 1 0.48516641 0.14918786 0.67411512 1 0.069203 0 0.086462 0.086289 0 1.029357 0
96
+ C C62 1 0.49251869 0.50395008 0.37408936 1 1.619746 0 0.22026 0.636892 0 4.162157 0
97
+ C C63 1 0.51247227 0.49786816 0.63326975 1 1.586333 0 0.213264 0.612314 0 4.161196 0
98
+ C C64 1 0.50613021 0.49634376 0.71070343 1 -0.001679 0 -0.033366 -0.221983 0 3.933486 0
99
+ C C65 1 0.48530237 0.50504071 0.29709504 1 0.013898 0 -0.024835 -0.190317 0 3.989645 0
100
+ C C66 1 0.39691821 0.52080129 0.96946055 1 0.578862 0 0.066481 0.094692 0 4.049423 0
101
+ C C67 1 0.53694075 0.47257053 0.03900950 1 0.444535 0 0.071192 0.100824 0 4.062255 0
102
+ C C68 1 0.39943012 0.52616735 0.04161592 1 0.440583 0 0.06873 0.103372 0 4.046578 0
103
+ C C69 1 0.53639704 0.47207839 0.96692605 1 0.563645 0 0.067533 0.101566 0 4.044028 0
104
+ C C70 1 0.46883922 0.50159006 0.07686795 1 0.11853 0 -0.020699 -0.079411 0 4.04456 0
105
+ C C71 1 0.46623890 0.49507368 0.93178895 1 0.029862 0 -0.018756 -0.073635 0 4.049328 0
106
+ C C72 1 0.45460543 0.72546730 0.55227988 1 1.084461 0 0.21204 0.30809 0 4.07483 0
107
+ C C73 1 0.54657533 0.26656089 0.44963671 1 1.0763 0 0.207997 0.305639 0 4.058578 0
108
+ C C74 1 0.53849526 0.72670062 0.45205312 1 1.153878 0 0.20624 0.307362 0 4.075029 0
109
+ C C75 1 0.45008824 0.26809005 0.54154088 1 1.154855 0 0.20812 0.301446 0 4.067357 0
110
+ C C76 1 0.44738038 0.80163330 0.55224624 1 0.650014 0 0.063718 0.043879 0 4.082433 0
111
+ C C77 1 0.54269172 0.19060068 0.44478017 1 0.583695 0 0.067034 0.049454 0 4.085717 0
112
+ C C78 1 0.52810580 0.80173929 0.44487631 1 0.521125 0 0.064105 0.046059 0 4.089858 0
113
+ C C79 1 0.44972034 0.19198948 0.54475244 1 0.531247 0 0.066841 0.048773 0 4.089052 0
114
+ C C80 1 0.48452248 0.83969717 0.49734494 1 -0.065628 0 -0.029454 -0.089153 0 4.102177 0
115
+ C C81 1 0.49514084 0.15310753 0.49433771 1 0.000194 0 -0.025615 -0.081307 0 4.098206 0
116
+ C C82 1 0.54803863 0.95697913 0.53206660 1 -0.137111 0 -0.047399 -0.005192 0 3.839447 0
117
+ C C83 1 0.43158620 0.03585398 0.45757230 1 -0.186412 0 -0.050374 -0.012122 0 3.857668 0
118
+ C C84 1 0.42894747 0.95991653 0.45794897 1 -0.226075 0 -0.050656 -0.018103 0 3.874268 0
119
+ C C85 1 0.55148912 0.03291938 0.53064523 1 -0.176923 0 -0.04777 -0.006146 0 3.84523 0
120
+ C C86 1 0.49291053 0.07273495 0.49395141 1 0.114768 0 -0.009307 0.06154 0 3.977869 0
121
+ C C87 1 0.48629811 0.92010260 0.49599679 1 0.100365 0 -0.01007 0.057258 0 3.977489 0
122
+ C C88 1 0.66447814 0.49223353 0.49449514 1 1.719031 0 0.219421 0.651724 0 4.255016 0
123
+ C C89 1 0.34400138 0.49804046 0.50851433 1 1.709289 0 0.218708 0.650759 0 4.2548 0
124
+ C C90 1 0.04561008 0.56981760 0.50073200 1 -0.178001 0 -0.049801 -0.011491 0 3.858409 0
125
+ C C91 1 0.96437135 0.43658726 0.48084635 1 -0.131875 0 -0.049929 -0.015233 0 3.861739 0
126
+ C C92 1 0.95913844 0.56808747 0.49872936 1 -0.117517 0 -0.05002 -0.01448 0 3.85877 0
127
+ C C93 1 0.05084050 0.43846185 0.48192274 1 -0.236287 0 -0.049562 -0.01546 0 3.85853 0
128
+ C C94 1 0.09281369 0.50490187 0.49356077 1 0.141142 0 -0.008563 0.092045 0 4.079142 0
129
+ C C95 1 0.91701289 0.50124988 0.48982460 1 0.150756 0 -0.008932 0.091583 0 4.076211 0
130
+ C C96 1 0.17960553 0.50552855 0.49888694 1 -0.243058 0 -0.062986 -0.081916 0 4.181505 0
131
+ C C97 1 0.82977439 0.49869946 0.49030719 1 -0.594356 0 -0.062577 -0.078692 0 4.179415 0
132
+ C C98 1 0.75438210 0.49463337 0.49186963 1 0.254479 0 -0.027835 -0.137171 0 3.910363 0
133
+ C C99 1 0.25453816 0.50255680 0.50453139 1 -0.006523 0 -0.024487 -0.131893 0 3.911118 0
134
+ C C100 1 0.49571264 0.43031173 0.74709085 1 0.5052 0 0.077356 0.143185 0 4.022127 0
135
+ C C101 1 0.42134831 0.46676820 0.26616825 1 0.581077 0 0.069162 0.122986 0 4.069934 0
136
+ C C102 1 0.54322465 0.54261833 0.25617712 1 0.463944 0 0.066811 0.120367 0 4.055497 0
137
+ C C103 1 0.50222874 0.56167076 0.74935629 1 0.510138 0 0.076507 0.139907 0 4.033465 0
138
+ C C104 1 0.47739856 0.43072553 0.81821244 1 0.519878 0 0.067929 0.096719 0 4.054439 0
139
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140
+ C C106 1 0.53519018 0.54503669 0.18447877 1 0.548523 0 0.069317 0.099923 0 4.054436 0
141
+ C C107 1 0.48423809 0.56117207 0.82054218 1 0.503309 0 0.067171 0.091433 0 4.060684 0
142
+ C C108 1 0.47202668 0.49573919 0.85553600 1 0.036877 0 -0.01399 -0.064294 0 4.042615 0
143
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144
+ C C110 1 0.58193450 0.34266266 0.69032812 1 0.423539 0 -0.141524 -0.160816 0 3.905957 0
145
+ C C111 1 0.28600503 0.45796217 0.31511981 1 0.335151 0 -0.145176 -0.165496 0 3.907254 0
146
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147
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148
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149
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150
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151
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152
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153
+ C C119 1 0.63317223 0.37668947 0.05994867 1 0.370725 0 -0.141292 -0.170591 0 3.933806 0
154
+ C C120 1 0.32574120 0.63229059 0.07315567 1 0.453597 0 -0.139389 -0.167528 0 3.929771 0
155
+ C C121 1 0.66846356 0.50468980 0.92444416 1 0.439619 0 -0.139408 -0.173118 0 3.912012 0
156
+ C C122 1 0.34207805 0.69061040 0.62961712 1 0.422756 0 -0.132667 -0.160464 0 3.879713 0
157
+ C C123 1 0.68207969 0.29895241 0.40989382 1 0.380252 0 -0.144443 -0.181765 0 3.877812 0
158
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159
+ C C125 1 0.31677427 0.30556174 0.58423516 1 0.319136 0 -0.140376 -0.176879 0 3.867998 0
160
+ C C126 1 0.34227025 0.88017095 0.60333828 1 0.357252 0 -0.139962 -0.168941 0 3.898395 0
161
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162
+ C C128 1 0.54912993 0.81710042 0.32320855 1 0.373064 0 -0.140655 -0.174289 0 3.883189 0
163
+ C C129 1 0.42217928 0.16857958 0.66389829 1 0.335388 0 -0.140152 -0.175681 0 3.870613 0
164
+ I I130 1 0.88669107 0.66208101 0.51006006 1 0.156471 0 0.091205 0.003366 0 1.518919 0
165
+ I I131 1 0.12307866 0.34481057 0.46680318 1 0.155676 0 0.10865 0.011278 0 1.578864 0
166
+ I I132 1 0.11112742 0.66669486 0.51334781 1 0.149262 0 0.079708 -0.012245 0 1.505451 0
167
+ I I133 1 0.90013515 0.33930928 0.46717385 1 0.159468 0 0.092628 -0.003044 0 1.552347 0
168
+ I I134 1 0.63484302 0.89565013 0.58604575 1 0.157566 0 0.09297 0.007946 0 1.507731 0
169
+ I I135 1 0.34454090 0.09767177 0.40426031 1 0.151898 0 0.095846 0.007251 0 1.516201 0
170
+ I I136 1 0.33877213 0.90246894 0.40395098 1 0.142518 0 0.101514 -0.000984 0 1.548226 0
171
+ I I137 1 0.64355528 0.09039677 0.58250543 1 0.150552 0 0.09857 0.005607 0 1.522213 0
172
+ N N138 1 0.50054981 0.69049469 0.50366984 1 -1.233076 0 -0.322979 -0.360212 0 3.497507 0
173
+ N N139 1 0.49966199 0.30349447 0.49620613 1 -1.206753 0 -0.315603 -0.352107 0 3.473216 0
174
+ O O140 1 0.47096992 0.56104315 0.40639838 1 -1.147828 0 -0.311726 -0.540515 0 2.315565 0
175
+ O O141 1 0.48678149 0.44203918 0.60185090 1 -1.155107 0 -0.312974 -0.550972 0 2.425303 0
176
+ O O142 1 0.53994650 0.55472171 0.60388785 1 -1.141305 0 -0.309287 -0.538265 0 2.37871 0
177
+ O O143 1 0.51955589 0.44562738 0.39962927 1 -1.156549 0 -0.311728 -0.548798 0 2.360806 0
178
+ O O144 1 0.62858446 0.55087349 0.47892553 1 -1.141944 0 -0.295376 -0.521812 0 2.295695 0
179
+ O O145 1 0.37595182 0.43807736 0.48927151 1 -1.129592 0 -0.297283 -0.517333 0 2.267062 0
180
+ O O146 1 0.37997750 0.55431170 0.53026371 1 -1.144048 0 -0.302995 -0.533702 0 2.287993 0
181
+ O O147 1 0.63191857 0.43220301 0.51190556 1 -1.144118 0 -0.304968 -0.537257 0 2.260875 0
182
+ O O148 1 0.50142246 0.36280651 0.71724772 1 -1.074385 0 -0.203438 -0.174358 0 2.606491 0
183
+ O O149 1 0.36746375 0.42659566 0.30675166 1 -1.067427 0 -0.210553 -0.177775 0 2.535904 0
184
+ O O150 1 0.60957333 0.57653718 0.28648505 1 -1.070304 0 -0.206486 -0.178573 0 2.54475 0
185
+ O O151 1 0.51258935 0.62876434 0.72016484 1 -1.071325 0 -0.202891 -0.170536 0 2.612519 0
186
+ O O152 1 0.46864413 0.36628549 0.85342251 1 -1.060044 0 -0.209923 -0.178237 0 2.553945 0
187
+ O O153 1 0.35504449 0.42519648 0.16376815 1 -1.069095 0 -0.207938 -0.179489 0 2.559225 0
188
+ O O154 1 0.59165954 0.58250221 0.14378680 1 -1.088919 0 -0.203896 -0.1739 0 2.578858 0
189
+ O O155 1 0.48618447 0.62459856 0.85832217 1 -1.066868 0 -0.212588 -0.187043 0 2.55097 0
190
+ O O156 1 0.32901901 0.54529916 0.93416543 1 -1.072351 0 -0.204957 -0.18004 0 2.581275 0
191
+ O O157 1 0.60420738 0.44886624 0.07468694 1 -1.068769 0 -0.199031 -0.167457 0 2.600229 0
192
+ O O158 1 0.33281858 0.55504702 0.07879360 1 -1.082331 0 -0.205827 -0.177773 0 2.570028 0
193
+ O O159 1 0.60578591 0.44954601 0.92919381 1 -1.082536 0 -0.207739 -0.180688 0 2.5521 0
194
+ O O160 1 0.42515627 0.68229523 0.60222586 1 -1.068812 0 -0.162993 -0.139916 0 2.648542 0
195
+ O O161 1 0.59310851 0.30637471 0.40515706 1 -1.092348 0 -0.182787 -0.167472 0 2.57173 0
196
+ O O162 1 0.58395613 0.68695034 0.40630649 1 -1.064837 0 -0.181681 -0.170813 0 2.590088 0
197
+ O O163 1 0.40611129 0.30960500 0.58658381 1 -1.091871 0 -0.176915 -0.159491 0 2.6069 0
198
+ O O164 1 0.41386286 0.83429973 0.61016114 1 -1.0666 0 -0.202151 -0.164455 0 2.587778 0
199
+ O O165 1 0.58811501 0.15173114 0.39668717 1 -1.061322 0 -0.205126 -0.171294 0 2.567176 0
200
+ O O166 1 0.56469189 0.84087838 0.39269007 1 -1.070139 0 -0.203576 -0.166774 0 2.574391 0
201
+ O O167 1 0.40307746 0.15467662 0.59263521 1 -1.069237 0 -0.206713 -0.173858 0 2.56991 0
qmof_database/relaxed_structures/qmof-863f3a9.cif ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C12Br2(NO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.06914195
5
+ _cell_length_b 8.12132640
6
+ _cell_length_c 9.96910115
7
+ _cell_angle_alpha 84.46688181
8
+ _cell_angle_beta 82.78712400
9
+ _cell_angle_gamma 84.89483942
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C12Br2(NO)2
12
+ _chemical_formula_sum 'Cd1 H12 C12 Br2 N2 O2'
13
+ _cell_volume 324.32983937
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.50000054 0.00000058 0.99999992 1 0 0.898692 0 1.913114 0 0 0.736841 0 2.362999 0 0 0.789732 0 2.322081 0 0 0.543165 0.699412 0 2.391327 0
49
+ H H1 1 0.87558147 0.61731715 0.13832573 1 0 0.07748 0 0.945189 0 0 0.093345 0 1.006702 0 0 0.093573 0 1.007343 0 0 0.094484 0.093111 0 1.00641 0
50
+ H H2 1 0.12441772 0.38268612 0.86167184 1 0 0.077481 0 0.945204 0 0 0.093306 0 1.006746 0 0 0.093534 0 1.007387 0 0 0.094474 0.093075 0 1.006451 0
51
+ H H3 1 0.51550004 0.60415990 0.05985641 1 0 0.065492 0 0.962574 0 0 0.079203 0 1.032242 0 0 0.080019 0 1.031323 0 0 0.089269 0.078768 0 1.032686 0
52
+ H H4 1 0.48449709 0.39584088 0.94014347 1 0 0.065512 0 0.962556 0 0 0.079212 0 1.03222 0 0 0.080026 0 1.031304 0 0 0.089282 0.078777 0 1.032664 0
53
+ H H5 1 0.30456096 0.41376669 0.24376560 1 0 0.064418 0 0.943748 0 0 0.07517 0 1.014157 0 0 0.075746 0 1.013547 0 0 0.09436 0.074658 0 1.014735 0
54
+ H H6 1 0.69544381 0.58623284 0.75623497 1 0 0.064434 0 0.943717 0 0 0.075183 0 1.014129 0 0 0.075766 0 1.013516 0 0 0.094351 0.074673 0 1.01471 0
55
+ H H7 1 0.66982817 0.42550507 0.32424167 1 0 0.073876 0 0.93123 0 0 0.083125 0 1.000208 0 0 0.084051 0 0.999148 0 0 0.100156 0.082685 0 1.000499 0
56
+ H H8 1 0.33017869 0.57449695 0.67575859 1 0 0.073877 0 0.931321 0 0 0.083129 0 1.000295 0 0 0.084054 0 0.999237 0 0 0.100156 0.082693 0 1.000581 0
57
+ H H9 1 0.43117577 0.08861468 0.31303150 1 0 0.093841 0 0.982132 0 0 0.100551 0 1.052061 0 0 0.103491 0 1.050779 0 0 0.089668 0.098362 0 1.053164 0
58
+ H H10 1 0.56882197 0.91138237 0.68697065 1 0 0.093851 0 0.9821 0 0 0.100571 0 1.052031 0 0 0.103523 0 1.050721 0 0 0.089674 0.098383 0 1.053139 0
59
+ H H11 1 0.83946907 0.71022183 0.52635651 1 0 0.103163 0 0.962253 0 0 0.109014 0 1.030846 0 0 0.112812 0 1.028016 0 0 0.10532 0.106395 0 1.032935 0
60
+ H H12 1 0.16053341 0.28977646 0.47364428 1 0 0.103121 0 0.962295 0 0 0.108971 0 1.030893 0 0 0.11277 0 1.028061 0 0 0.105315 0.10635 0 1.032979 0
61
+ C C13 1 0.60370667 0.62195786 0.15677393 1 0 -0.013949 0 3.66888 0 0 -0.068071 0 3.928741 0 0 -0.063833 0 3.939283 0 0 -0.086042 -0.070912 0 3.921511 0
62
+ C C14 1 0.39629292 0.37804292 0.84322482 1 0 -0.01401 0 3.66904 0 0 -0.068069 0 3.928858 0 0 -0.063831 0 3.939402 0 0 -0.086068 -0.070911 0 3.921631 0
63
+ C C15 1 0.47395572 0.49808081 0.27336422 1 0 0.069764 0 3.521385 0 0 0.011275 0 3.788264 0 0 0.0196 0 3.790846 0 0 -0.070089 0.005712 0 3.786472 0
64
+ C C16 1 0.52604907 0.50191873 0.72663735 1 0 0.069776 0 3.521536 0 0 0.011275 0 3.788397 0 0 0.019591 0 3.790991 0 0 -0.070083 0.005712 0 3.786615 0
65
+ C C17 1 0.30848153 0.76379183 0.31835081 1 0 0.438045 0 3.745867 0 0 0.397845 0 4.021531 0 0 0.422358 0 4.026562 0 0 0.234365 0.380907 0 4.017961 0
66
+ C C18 1 0.69151826 0.23620771 0.68164902 1 0 0.438068 0 3.745697 0 0 0.397911 0 4.021378 0 0 0.422426 0 4.026409 0 0 0.23436 0.380973 0 4.017812 0
67
+ C C19 1 0.14722182 0.88720936 0.40835572 1 0 -0.021365 0 3.775546 0 0 -0.001917 0 4.008917 0 0 -0.006492 0 4.030684 0 0 -0.006474 0.001949 0 3.994029 0
68
+ C C20 1 0.85277568 0.11278894 0.59164333 1 0 -0.021258 0 3.775545 0 0 -0.001944 0 4.009107 0 0 -0.00653 0 4.030889 0 0 -0.006453 0.001922 0 3.99422 0
69
+ C C21 1 0.23764807 0.05107489 0.39302938 1 0 -0.062904 0 3.736066 0 0 -0.08292 0 3.979941 0 0 -0.084001 0 4.000984 0 0 -0.082843 -0.081065 0 3.964853 0
70
+ C C22 1 0.76235381 0.94892713 0.60696914 1 0 -0.063029 0 3.736198 0 0 -0.083035 0 3.980147 0 0 -0.084111 0 4.001199 0 0 -0.082888 -0.081183 0 3.96507 0
71
+ C C23 1 0.90990609 0.83737296 0.51606415 1 0 -0.082166 0 3.709156 0 0 -0.109109 0 3.966415 0 0 -0.110083 0 3.985484 0 0 -0.084426 -0.109841 0 3.953591 0
72
+ C C24 1 0.09008666 0.16262410 0.48393625 1 0 -0.082179 0 3.709176 0 0 -0.109098 0 3.966485 0 0 -0.110067 0 3.985555 0 0 -0.084457 -0.109822 0 3.953643 0
73
+ Br Br25 1 0.92232770 0.18374471 0.10673594 1 0 -0.4976 0 1.118327 0 0 -0.432457 0 1.442018 0 0 -0.455867 0 1.422022 0 0 -0.219208 -0.416477 0 1.455629 0
74
+ Br Br26 1 0.07767190 0.81625607 0.89326381 1 0 -0.497599 0 1.118324 0 0 -0.432462 0 1.442025 0 0 -0.455877 0 1.422031 0 0 -0.219209 -0.416478 0 1.455639 0
75
+ N N27 1 0.47302181 0.78678763 0.19926843 1 0 -0.456136 0 3.022183 0 0 -0.392188 0 3.298021 0 0 -0.416161 0 3.31268 0 0 -0.358411 -0.375756 0 3.287871 0
76
+ N N28 1 0.52697532 0.21321315 0.80073145 1 0 -0.456145 0 3.022177 0 0 -0.39218 0 3.297928 0 0 -0.416153 0 3.312586 0 0 -0.35841 -0.37575 0 3.287785 0
77
+ O O29 1 0.28604100 0.60359179 0.37197844 1 0 -0.301267 0 2.19385 0 0 -0.231234 0 2.429617 0 0 -0.250029 0 2.427884 0 0 -0.171687 -0.218156 0 2.430589 0
78
+ O O30 1 0.71396377 0.39640775 0.62802213 1 0 -0.301281 0 2.19381 0 0 -0.231243 0 2.42956 0 0 -0.250038 0 2.427829 0 0 -0.171651 -0.218166 0 2.430531 0
qmof_database/relaxed_structures/qmof-8d35173.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH12C14(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.48094215
5
+ _cell_length_b 8.63723633
6
+ _cell_length_c 15.16167070
7
+ _cell_angle_alpha 105.23285997
8
+ _cell_angle_beta 89.99989799
9
+ _cell_angle_gamma 89.99996998
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH12C14(NO2)2
12
+ _chemical_formula_sum 'Ni2 H24 C28 N4 O8'
13
+ _cell_volume 566.18477571
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Ni Ni0 1 0.00000073 0.00000115 0.49999908 1 0.904049 1.751371 1.836766 1.473 0.931548 1.814483 2.212379 1.619 1.026425 1.877793 2.1376 1.716 0.622728 0.856352 1.752763 2.274454 1.528
45
+ Ni Ni1 1 0.49999951 0.50000056 0.00000073 1 0.90406 1.751367 1.836729 1.473 0.931583 1.814495 2.212333 1.619 1.02639 1.877785 2.13757 1.716 0.622739 0.856374 1.752761 2.274412 1.528
46
+ H H2 1 0.38667365 0.77399340 0.44587332 1 0.315871 -0.001805 0.895675 -0.002 0.301129 -0.000745 0.962125 -0.001 0.307176 -0.000867 0.958999 -0.001 0.301087 0.296684 -0.000567 0.964503 -0.001
47
+ H H3 1 0.88667684 0.72600590 0.05412550 1 0.315844 -0.001804 0.895691 -0.002 0.301129 -0.000745 0.962113 -0.001 0.307175 -0.000868 0.958985 -0.001 0.301089 0.296683 -0.000567 0.964492 -0.001
48
+ H H4 1 0.61332460 0.22600761 0.55412594 1 0.315818 -0.001804 0.895703 -0.002 0.301143 -0.000746 0.962098 -0.001 0.30719 -0.000868 0.95897 -0.001 0.301088 0.296696 -0.000567 0.964476 -0.001
49
+ H H5 1 0.11332364 0.27399390 0.94587423 1 0.315842 -0.001804 0.895703 -0.002 0.301095 -0.000745 0.962161 -0.001 0.307141 -0.000868 0.959035 -0.001 0.30108 0.29665 -0.000567 0.964537 -0.001
50
+ H H6 1 0.15391436 0.73608222 0.52211532 1 0.304756 -0.002514 0.886171 -0.002 0.29787 -0.001142 0.941074 -0.001 0.303284 -0.001145 0.938501 -0.001 0.304808 0.29416 -0.000727 0.942476 -0.001
51
+ H H7 1 0.65391720 0.76391827 0.97788425 1 0.304762 -0.002514 0.886147 -0.002 0.297872 -0.001142 0.94106 -0.001 0.303284 -0.001146 0.93849 -0.001 0.304807 0.29417 -0.000727 0.942441 -0.001
52
+ H H8 1 0.84608390 0.26391998 0.47788478 1 0.30481 -0.002514 0.88612 -0.002 0.297922 -0.001142 0.941019 -0.001 0.303336 -0.001145 0.938445 -0.001 0.304839 0.294212 -0.000727 0.942424 -0.001
53
+ H H9 1 0.34608328 0.23608033 0.02211464 1 0.304813 -0.002513 0.886127 -0.002 0.297924 -0.001142 0.941026 -0.001 0.303337 -0.001146 0.938452 -0.001 0.30484 0.294213 -0.000727 0.942433 -0.001
54
+ H H10 1 0.25275370 0.69272048 0.27826848 1 0.116017 -0.000805 0.958305 -0.001 0.125172 2e-06 1.020446 0.0 0.128098 -2.8e-05 1.019469 0.0 0.107364 0.122849 4.1e-05 1.021593 0.0
55
+ H H11 1 0.75275357 0.80727889 0.22173107 1 0.116038 -0.000805 0.958351 -0.001 0.125192 2e-06 1.020484 0.0 0.128118 -2.9e-05 1.019509 0.0 0.107384 0.122869 4.1e-05 1.021631 0.0
56
+ H H12 1 0.74724232 0.30727931 0.72173191 1 0.116049 -0.000805 0.958341 -0.001 0.125206 3e-06 1.020468 0.0 0.128132 -2.8e-05 1.019493 0.0 0.107366 0.122879 4.1e-05 1.021615 0.0
57
+ H H13 1 0.24724468 0.19272093 0.77826734 1 0.11601 -0.000804 0.958312 -0.001 0.125166 3e-06 1.020449 0.0 0.128093 -2.9e-05 1.019472 0.0 0.107369 0.122839 4.1e-05 1.021593 0.0
58
+ H H14 1 0.58658791 0.32354532 0.20604427 1 0.094185 -0.001061 0.96795 -0.001 0.101707 -8.4e-05 1.036227 0.0 0.104471 -0.000109 1.035623 0.0 0.098448 0.099551 -7.1e-05 1.037048 0.0
59
+ H H15 1 0.08659020 0.17645513 0.29395662 1 0.094174 -0.001061 0.967947 -0.001 0.1017 -8.4e-05 1.036229 0.0 0.104467 -0.000108 1.035618 0.0 0.098446 0.099544 -7.1e-05 1.037049 0.0
60
+ H H16 1 0.41341480 0.67645206 0.79395707 1 0.094198 -0.001061 0.967914 -0.001 0.101695 -8.4e-05 1.036219 0.0 0.104459 -0.000108 1.035618 0.0 0.098426 0.099536 -7.2e-05 1.03704 0.0
61
+ H H17 1 0.91341252 0.82354468 0.70604245 1 0.094151 -0.00106 0.967958 -0.001 0.101676 -8.3e-05 1.036235 0.0 0.104441 -0.000108 1.035631 0.0 0.09842 0.099516 -7.2e-05 1.037054 0.0
62
+ H H18 1 0.47453507 0.35647348 0.37072279 1 0.088191 0.000363 0.976407 0.001 0.097128 0.00013 1.042352 0.0 0.099654 6.8e-05 1.041588 0.0 0.096556 0.095291 0.000203 1.042842 0.0
63
+ H H19 1 0.97454236 0.14352793 0.12927937 1 0.088232 0.000363 0.976396 0.001 0.097172 0.00013 1.042325 0.0 0.099698 6.8e-05 1.041561 0.0 0.09657 0.095334 0.000203 1.042814 0.0
64
+ H H20 1 0.52546764 0.64352750 0.62927910 1 0.088198 0.000363 0.976385 0.001 0.09713 0.00013 1.04234 0.0 0.099657 6.8e-05 1.041576 0.0 0.096552 0.095291 0.000203 1.042827 0.0
65
+ H H21 1 0.02546035 0.85647067 0.87072018 1 0.088207 0.000362 0.976397 0.001 0.097142 0.00013 1.042339 0.0 0.099669 6.8e-05 1.041574 0.0 0.096565 0.095304 0.000203 1.042828 0.0
66
+ H H22 1 0.74416987 0.56501671 0.48967446 1 0.099528 -0.000884 0.968061 -0.001 0.111155 -1.1e-05 1.030966 0.0 0.114035 -2.6e-05 1.029474 0.0 0.100842 0.109021 7.6e-05 1.032129 0.0
67
+ H H23 1 0.24417582 0.93498627 0.01032499 1 0.099529 -0.000883 0.968014 -0.001 0.111165 -1.1e-05 1.030919 0.0 0.114044 -2.6e-05 1.029429 0.0 0.100838 0.10903 7.6e-05 1.032083 0.0
68
+ H H24 1 0.25582615 0.43498670 0.51032516 1 0.099502 -0.000884 0.968048 -0.001 0.111132 -1.1e-05 1.030964 0.0 0.114012 -2.5e-05 1.029473 0.0 0.100829 0.109 7.6e-05 1.032127 0.0
69
+ H H25 1 0.75582466 0.06501354 0.98967408 1 0.09952 -0.000883 0.968087 -0.001 0.111148 -1.1e-05 1.030996 0.0 0.114028 -2.6e-05 1.029506 0.0 0.100836 0.109016 7.6e-05 1.032162 0.0
70
+ C C26 1 0.01447314 0.64280943 0.39187931 1 0.284277 -0.020706 3.778619 -0.016 0.285496 -0.00785 4.028271 -0.006 0.292766 -0.008863 4.049902 -0.007 0.086308 0.280168 -0.006136 4.013663 -0.005
71
+ C C27 1 0.51447587 0.85719365 0.10812226 1 0.284321 -0.020701 3.778528 -0.016 0.285547 -0.00785 4.028172 -0.006 0.292816 -0.008864 4.049799 -0.007 0.086321 0.28022 -0.006136 4.013569 -0.005
72
+ C C28 1 0.98552512 0.35719275 0.60812211 1 0.28441 -0.020702 3.778381 -0.016 0.285618 -0.007849 4.028044 -0.006 0.292889 -0.008862 4.049673 -0.007 0.086332 0.280285 -0.006138 4.013435 -0.005
73
+ C C29 1 0.48552461 0.14280854 0.89187849 1 0.284394 -0.020689 3.778494 -0.016 0.285604 -0.00785 4.028146 -0.006 0.292872 -0.008865 4.049775 -0.007 0.086349 0.280272 -0.006138 4.013539 -0.005
74
+ C C30 1 0.08088803 0.62102424 0.29944158 1 -0.143948 0.01758 3.662013 0.02 -0.170561 0.006792 3.903126 0.008 -0.172021 0.005552 3.921093 0.007 -0.082137 -0.169792 0.008765 3.891525 0.01
75
+ C C31 1 0.58089018 0.87897642 0.20055892 1 -0.144038 0.017578 3.662044 0.02 -0.17065 0.006792 3.903143 0.008 -0.172112 0.005552 3.921111 0.007 -0.082193 -0.169881 0.008765 3.891543 0.01
76
+ C C32 1 0.91910799 0.37897676 0.70055899 1 -0.144123 0.017579 3.661978 0.02 -0.170732 0.006792 3.903091 0.008 -0.172192 0.005552 3.921056 0.007 -0.082186 -0.169961 0.008765 3.891481 0.01
77
+ C C33 1 0.41911253 0.12102338 0.79944081 1 -0.144041 0.017571 3.662035 0.02 -0.17064 0.006792 3.903132 0.008 -0.172099 0.005553 3.921098 0.007 -0.082192 -0.169867 0.008765 3.891523 0.01
78
+ C C34 1 0.92640244 0.50633181 0.23272617 1 -0.055652 -0.008738 3.756924 -0.005 -0.03283 1.3e-05 3.986392 0.001 -0.040059 -0.001884 4.007877 -0.001 -0.01803 -0.027713 0.001882 3.971943 0.002
79
+ C C35 1 0.42640233 0.99366743 0.26727591 1 -0.055536 -0.008735 3.756864 -0.005 -0.032707 1.2e-05 3.986336 0.001 -0.039935 -0.001885 4.007812 -0.001 -0.017977 -0.027589 0.001882 3.971885 0.002
80
+ C C36 1 0.07359805 0.49366796 0.76727553 1 -0.055517 -0.008735 3.756773 -0.005 -0.032702 1.3e-05 3.986228 0.001 -0.039927 -0.001884 4.00771 -0.001 -0.017987 -0.027589 0.001882 3.971769 0.002
81
+ C C37 1 0.57359816 0.00633238 0.73272382 1 -0.055489 -0.008723 3.756843 -0.005 -0.032679 1.3e-05 3.98632 0.001 -0.039908 -0.001884 4.0078 -0.001 -0.017985 -0.027565 0.001882 3.971861 0.002
82
+ C C38 1 0.70639287 0.41174946 0.25841746 1 -0.070471 0.020462 3.73883 0.023 -0.099306 0.008363 3.991784 0.009 -0.100542 0.006514 4.013626 0.007 -0.089574 -0.098526 0.011252 3.977255 0.012
83
+ C C39 1 0.20639779 0.08825212 0.24158354 1 -0.070467 0.020459 3.738899 0.023 -0.099318 0.008363 3.991877 0.009 -0.100552 0.006514 4.013714 0.007 -0.089581 -0.098537 0.011252 3.977347 0.012
84
+ C C40 1 0.29360984 0.58824792 0.74158388 1 -0.070517 0.02046 3.738825 0.023 -0.099325 0.008362 3.99178 0.009 -0.10056 0.006514 4.013617 0.007 -0.089556 -0.098545 0.011252 3.977243 0.012
85
+ C C41 1 0.79360269 0.91174770 0.75841487 1 -0.070478 0.020452 3.738929 0.023 -0.099309 0.008363 3.99189 0.009 -0.100545 0.006514 4.013728 0.007 -0.089539 -0.098528 0.011252 3.977355 0.012
86
+ C C42 1 0.64354197 0.43154119 0.35068273 1 -0.074479 -0.019596 3.79728 -0.013 -0.08556 -0.004888 4.052464 -0.003 -0.08739 -0.005575 4.073998 -0.004 -0.098924 -0.08416 -0.00422 4.037622 -0.003
87
+ C C43 1 0.14354746 0.06846043 0.14931765 1 -0.074589 -0.019592 3.79735 -0.013 -0.085664 -0.004887 4.05255 -0.003 -0.087494 -0.005577 4.074084 -0.004 -0.098947 -0.084261 -0.00422 4.037708 -0.003
88
+ C C44 1 0.35645629 0.56845980 0.64931784 1 -0.074504 -0.019592 3.797344 -0.013 -0.085583 -0.004887 4.052518 -0.003 -0.087412 -0.005575 4.074052 -0.004 -0.098944 -0.084182 -0.00422 4.03767 -0.003
89
+ C C45 1 0.85645303 0.93153818 0.85068123 1 -0.074501 -0.019577 3.797367 -0.013 -0.085578 -0.004887 4.052554 -0.003 -0.087408 -0.005575 4.074088 -0.004 -0.098944 -0.084179 -0.00422 4.03771 -0.003
90
+ C C46 1 0.79447202 0.54740367 0.41734447 1 -0.176715 0.018785 3.722856 0.021 -0.198371 0.007963 3.974833 0.009 -0.201357 0.006325 3.993323 0.008 -0.101437 -0.196221 0.009144 3.962405 0.01
91
+ C C47 1 0.29447752 0.95259807 0.08265543 1 -0.176637 0.018782 3.722735 0.021 -0.198311 0.007962 3.974731 0.009 -0.201299 0.006325 3.993227 0.008 -0.101376 -0.196161 0.009144 3.962304 0.01
92
+ C C48 1 0.20552623 0.45259973 0.58265581 1 -0.176662 0.018782 3.722739 0.021 -0.198325 0.007962 3.974724 0.009 -0.201312 0.006324 3.993217 0.008 -0.101368 -0.196181 0.009144 3.962302 0.01
93
+ C C49 1 0.70552520 0.04739934 0.91734327 1 -0.176726 0.018773 3.7229 0.021 -0.198388 0.007962 3.974885 0.009 -0.201374 0.006324 3.993377 0.008 -0.101397 -0.196245 0.009144 3.962467 0.01
94
+ C C50 1 0.00210382 0.48170452 0.13350846 1 0.639728 -0.001279 3.872119 -0.001 0.602825 0.00585 4.165208 0.007 0.64156 0.004261 4.156022 0.005 0.213338 0.575121 0.007158 4.169528 0.007
95
+ C C51 1 0.50210535 0.01829596 0.36649315 1 0.639759 -0.001279 3.872084 -0.001 0.602847 0.005851 4.165165 0.007 0.641596 0.004262 4.155964 0.005 0.213377 0.575144 0.007159 4.169484 0.007
96
+ C C52 1 0.99789220 0.51829646 0.86649343 1 0.639734 -0.001279 3.872131 -0.001 0.602851 0.00585 4.165186 0.007 0.641582 0.00426 4.156002 0.005 0.213396 0.575149 0.007157 4.169499 0.007
97
+ C C53 1 0.49789736 0.98170506 0.63350545 1 0.639733 -0.001279 3.871998 -0.001 0.602833 0.005851 4.165078 0.007 0.641577 0.004262 4.155884 0.005 0.213413 0.575133 0.007158 4.169389 0.007
98
+ N N54 1 0.16574463 0.76104324 0.45996725 1 -0.62679 0.050066 3.192898 0.078 -0.611816 0.030285 3.448343 0.048 -0.640802 0.022847 3.44884 0.039 -0.599461 -0.591113 0.03457 3.448332 0.051
99
+ N N55 1 0.66574566 0.73895738 0.04003255 1 -0.626825 0.050069 3.19284 0.078 -0.611887 0.030285 3.448279 0.048 -0.640857 0.022849 3.448761 0.039 -0.599494 -0.591179 0.034571 3.448271 0.051
100
+ N N56 1 0.83425585 0.23895896 0.54003285 1 -0.626871 0.050067 3.192807 0.078 -0.611957 0.030286 3.44818 0.048 -0.640947 0.022848 3.448676 0.039 -0.599544 -0.591253 0.034574 3.448172 0.051
101
+ N N57 1 0.33425259 0.26104243 0.95996718 1 -0.62689 0.050066 3.192838 0.078 -0.611899 0.030284 3.448278 0.048 -0.640869 0.022848 3.448762 0.039 -0.599523 -0.591195 0.034572 3.448268 0.051
102
+ O O58 1 0.24173871 0.54824428 0.11642611 1 -0.599075 0.051296 2.100695 0.084 -0.570968 0.033812 2.376728 0.057 -0.610666 0.024556 2.370441 0.044 -0.302979 -0.539863 0.043152 2.379091 0.07
103
+ O O59 1 0.74173970 0.95175508 0.38357543 1 -0.599123 0.051297 2.100696 0.084 -0.571006 0.033813 2.376738 0.057 -0.610728 0.024557 2.370467 0.044 -0.303004 -0.5399 0.043153 2.3791 0.07
104
+ O O60 1 0.75825284 0.45175912 0.88357483 1 -0.59907 0.051299 2.100692 0.084 -0.57098 0.033814 2.376747 0.057 -0.61069 0.024558 2.37049 0.044 -0.303019 -0.539871 0.043157 2.379097 0.07
105
+ O O61 1 0.25826524 0.04824595 0.61642251 1 -0.59911 0.051296 2.100628 0.084 -0.57101 0.033812 2.376694 0.057 -0.610723 0.024556 2.370411 0.044 -0.30303 -0.539899 0.043155 2.379035 0.07
106
+ O O62 1 0.82888330 0.39469111 0.07345220 1 -0.647444 0.023141 2.047493 0.038 -0.618847 0.014264 2.324299 0.024 -0.651398 0.009481 2.312875 0.018 -0.327577 -0.593626 0.019094 2.330912 0.03
107
+ O O63 1 0.32888486 0.10531040 0.42654872 1 -0.647477 0.023141 2.047495 0.038 -0.618879 0.014265 2.32433 0.024 -0.651445 0.00948 2.312907 0.018 -0.327617 -0.593667 0.019093 2.330958 0.03
108
+ O O64 1 0.17111495 0.60530747 0.92654932 1 -0.647482 0.02314 2.047573 0.038 -0.618876 0.014264 2.324333 0.024 -0.651424 0.00948 2.31291 0.018 -0.327613 -0.593666 0.019096 2.330956 0.03
109
+ O O65 1 0.67111785 0.89469302 0.57345024 1 -0.647466 0.02314 2.04752 0.038 -0.618858 0.014265 2.324321 0.024 -0.651424 0.009479 2.312904 0.018 -0.327615 -0.593642 0.019095 2.33093 0.03
qmof_database/relaxed_structures/qmof-9022510.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH23C24N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.48547676
5
+ _cell_length_b 14.07672807
6
+ _cell_length_c 19.29815242
7
+ _cell_angle_alpha 89.79777845
8
+ _cell_angle_beta 100.76702926
9
+ _cell_angle_gamma 98.98555488
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH23C24N4O7
12
+ _chemical_formula_sum 'Zn2 H46 C48 N8 O14'
13
+ _cell_volume 3289.98695277
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 0.61168907 0.51069107 0.51215324 1 1.319033 0 0.687524 0.892487 0 2.422234 0
35
+ Zn Zn1 1 0.38071803 0.49359121 0.48247828 1 1.314765 0 0.686914 0.886457 0 2.436018 0
36
+ H H2 1 0.67518054 0.49451200 0.29551413 1 0.117772 0 0.112763 0.12888 0 0.990993 0
37
+ H H3 1 0.98996442 0.54614396 0.20437391 1 0.070671 0 0.087475 0.127287 0 1.018343 0
38
+ H H4 1 0.02423639 0.64009665 0.14804959 1 0.024079 0 0.088877 0.116668 0 0.996272 0
39
+ H H5 1 0.81433992 0.56846319 0.82132928 1 0.044774 0 0.102653 0.065481 0 0.960674 0
40
+ H H6 1 0.76763556 0.44327861 0.83146879 1 0.044325 0 0.102015 0.063021 0 0.968765 0
41
+ H H7 1 0.89178482 0.58830186 0.94878514 1 0.008455 0 0.094649 0.088793 0 0.965824 0
42
+ H H8 1 0.83549333 0.46854445 0.96357812 1 0.065103 0 0.098566 0.098275 0 0.965012 0
43
+ H H9 1 0.95720618 0.40676346 0.88868733 1 -0.012005 0 0.08279 0.104915 0 1.008872 0
44
+ H H10 1 0.03952750 0.48352620 0.95751255 1 0.02268 0 0.089483 0.121513 0 0.997322 0
45
+ H H11 1 0.01262915 0.52632962 0.87112309 1 0.068826 0 0.082148 0.113524 0 1.031941 0
46
+ H H12 1 0.75984726 0.04197955 0.43331863 1 0.029176 0 0.106608 0.075254 0 0.955244 0
47
+ H H13 1 0.31550578 0.51477400 0.69534654 1 0.120131 0 0.109998 0.121675 0 1.010182 0
48
+ H H14 1 0.67615671 0.92620576 0.42746722 1 0.059872 0 0.101439 0.066401 0 0.986924 0
49
+ H H15 1 0.83324148 0.01776702 0.56030391 1 0.011391 0 0.089517 0.080866 0 0.977464 0
50
+ H H16 1 0.74844475 0.90383890 0.55622088 1 0.025629 0 0.094541 0.094422 0 0.979472 0
51
+ H H17 1 0.84696314 0.84258140 0.46776841 1 0.013994 0 0.088327 0.118275 0 0.998389 0
52
+ H H18 1 0.94339321 0.88713990 0.54464607 1 0.009776 0 0.087432 0.114138 0 1.003976 0
53
+ H H19 1 0.93044199 0.95720899 0.46763300 1 -0.010496 0 0.081697 0.099212 0 1.021437 0
54
+ H H20 1 0.18281639 0.96368008 0.48660037 1 0.033037 0 0.104524 0.070055 0 0.978802 0
55
+ H H21 1 0.25484774 0.07828071 0.46872002 1 0.057934 0 0.102207 0.068728 0 0.988101 0
56
+ H H22 1 0.25387214 0.99181674 0.61517767 1 0.02938 0 0.093418 0.088033 0 0.968003 0
57
+ H H23 1 0.33223859 0.10300990 0.59919850 1 0.039084 0 0.094312 0.091759 0 0.980052 0
58
+ H H24 1 0.34398810 0.55398768 0.26548589 1 0.120508 0 0.110427 0.126292 0 1.028625 0
59
+ H H25 1 0.15847310 0.16829810 0.54839828 1 0.029541 0 0.087846 0.116173 0 1.000663 0
60
+ H H26 1 0.15555870 0.12889784 0.63572288 1 0.029467 0 0.088205 0.115 0 1.002262 0
61
+ H H27 1 0.07740246 0.05689881 0.56276867 1 0.006758 0 0.082642 0.104825 0 1.034198 0
62
+ H H28 1 0.99174525 0.69451703 0.35654432 1 0.082399 0 0.120944 0.09782 0 0.941181 0
63
+ H H29 1 0.08573535 0.61064866 0.36134780 1 0.067042 0 0.10721 0.072256 0 0.991596 0
64
+ H H30 1 0.10624335 0.78416432 0.46211966 1 0.028797 0 0.094286 0.088577 0 0.980293 0
65
+ H H31 1 0.19842470 0.69883467 0.47352696 1 0.068313 0 0.096441 0.09957 0 0.986805 0
66
+ H H32 1 0.25270327 0.73849664 0.35761580 1 0.021431 0 0.086786 0.115458 0 1.00048 0
67
+ H H33 1 0.27593092 0.84263234 0.41295975 1 0.077374 0 0.092451 0.130439 0 1.034376 0
68
+ H H34 1 0.15988511 0.82382034 0.34228427 1 0.003223 0 0.084831 0.106682 0 1.003535 0
69
+ H H35 1 0.66525309 0.51663845 0.73533165 1 0.144327 0 0.112916 0.128916 0 1.021099 0
70
+ H H36 1 0.98578069 0.27003522 0.59509322 1 0.079818 0 0.119147 0.09575 0 0.952526 0
71
+ H H37 1 0.88622316 0.34678881 0.60019419 1 0.083639 0 0.109341 0.077537 0 0.971207 0
72
+ H H38 1 0.13764708 0.40060146 0.64991103 1 0.041174 0 0.097887 0.097622 0 0.973072 0
73
+ H H39 1 0.03991208 0.47761089 0.65582613 1 0.035186 0 0.091215 0.081685 0 0.980803 0
74
+ H H40 1 0.94976401 0.35924597 0.73554420 1 0.016109 0 0.087193 0.11225 0 1.001898 0
75
+ H H41 1 0.09022666 0.40155930 0.77190289 1 0.078963 0 0.091403 0.133166 0 1.03002 0
76
+ H H42 1 0.05121739 0.28474357 0.73165253 1 0.023252 0 0.088205 0.112804 0 1.000394 0
77
+ H H43 1 0.20627049 0.65650134 0.10426558 1 0.06749 0 0.113562 0.085107 0 0.946531 0
78
+ H H44 1 0.27987683 0.66284317 0.19294081 1 0.049857 0 0.10172 0.06179 0 0.98417 0
79
+ H H45 1 0.10713759 0.49375715 0.12292302 1 0.036607 0 0.099278 0.098615 0 0.963876 0
80
+ H H46 1 0.17751802 0.49637195 0.21134201 1 0.0235 0 0.091745 0.086543 0 0.983875 0
81
+ H H47 1 0.09654722 0.64435639 0.23669334 1 0.007193 0 0.076396 0.09076 0 1.041164 0
82
+ C C48 1 0.50905979 0.68803647 0.49880416 1 1.637219 0 0.21398 0.6509 0 4.268781 0
83
+ C C49 1 0.02168603 0.52593941 0.46817998 1 0.778939 0 0.112709 0.100578 0 4.136931 0
84
+ C C50 1 0.12587898 0.50296306 0.46142103 1 0.902797 0 0.23817 0.265059 0 3.960096 0
85
+ C C51 1 0.86014889 0.48963761 0.52087379 1 0.866563 0 0.238411 0.27487 0 3.942783 0
86
+ C C52 1 0.50783372 0.51350276 0.36437914 1 1.571601 0 0.217669 0.596499 0 4.161412 0
87
+ C C53 1 0.48928374 0.50373782 0.63111968 1 1.560753 0 0.219284 0.598916 0 4.161148 0
88
+ C C54 1 0.60154352 0.50952453 0.26004066 1 0.06044 0 -0.078451 -0.145989 0 3.926657 0
89
+ C C55 1 0.39291722 0.51880889 0.73281995 1 -0.051405 0 -0.080742 -0.149249 0 3.93327 0
90
+ C C56 1 0.59819926 0.51477428 0.18717305 1 0.021828 0 0.013781 0.051477 0 4.081307 0
91
+ C C57 1 0.39615307 0.52927747 0.80549284 1 0.074537 0 0.01217 0.047527 0 4.095284 0
92
+ C C58 1 0.50314033 0.53532562 0.14083977 1 0.043433 0 0.001368 -0.113059 0 3.92078 0
93
+ C C59 1 0.47718705 0.31625045 0.49289453 1 1.643799 0 0.215307 0.65521 0 4.258893 0
94
+ C C60 1 0.49574768 0.53221063 0.85429135 1 0.10285 0 0.00457 -0.105298 0 3.93033 0
95
+ C C61 1 0.41084687 0.55132779 0.16932195 1 0.56152 0 0.1027 0.246158 0 4.048766 0
96
+ C C62 1 0.59383784 0.52822397 0.82886110 1 0.520116 0 0.099374 0.240166 0 4.060594 0
97
+ C C63 1 0.41468407 0.54496837 0.24214876 1 -0.033034 0 -0.090823 -0.217981 0 3.946466 0
98
+ C C64 1 0.59068437 0.51884032 0.75634167 1 -0.050371 0 -0.091318 -0.218734 0 3.941983 0
99
+ C C65 1 0.50872756 0.52346803 0.28692858 1 -0.021255 0 -0.007099 0.014616 0 3.980857 0
100
+ C C66 1 0.49044911 0.51338610 0.70880676 1 0.050731 0 -0.007506 0.014328 0 3.980434 0
101
+ C C67 1 0.49882061 0.53568022 0.93113340 1 0.985154 0 0.249374 0.270586 0 3.992996 0
102
+ C C68 1 0.50028252 0.53712814 0.06418895 1 1.025824 0 0.248134 0.27298 0 3.978491 0
103
+ C C69 1 0.69614019 0.50420505 0.16152038 1 0.840166 0 0.176894 0.235494 0 4.048819 0
104
+ C C70 1 0.46637552 0.21307795 0.49223470 1 -0.325713 0 -0.02765 -0.134526 0 3.917978 0
105
+ C C71 1 0.29561586 0.53304712 0.82963048 1 0.840964 0 0.18423 0.241943 0 4.031365 0
106
+ C C72 1 0.23867491 0.61316829 0.14848593 1 0.394938 0 -0.058336 0.036967 0 3.878349 0
107
+ C C73 1 0.14516415 0.54207841 0.16855101 1 0.00703 0 -0.168537 -0.142841 0 3.98201 0
108
+ C C74 1 0.05935217 0.59593195 0.19092672 1 -0.09475 0 -0.244755 -0.351895 0 3.973907 0
109
+ C C75 1 0.78623617 0.51460306 0.85850179 1 0.387014 0 -0.058608 0.042869 0 3.887021 0
110
+ C C76 1 0.87209011 0.51502602 0.92534029 1 0.008081 0 -0.166691 -0.134023 0 3.991256 0
111
+ C C77 1 0.97566716 0.48128518 0.90974490 1 -0.047741 0 -0.245158 -0.354354 0 3.98545 0
112
+ C C78 1 0.71601911 0.98744513 0.46340352 1 0.418379 0 -0.063173 0.033808 0 3.888609 0
113
+ C C79 1 0.79533568 0.95496802 0.52542245 1 0.019154 0 -0.170044 -0.137712 0 3.979357 0
114
+ C C80 1 0.88400305 0.90793008 0.49994643 1 -0.008084 0 -0.243335 -0.354723 0 3.98941 0
115
+ C C81 1 0.51729730 0.79078694 0.49570284 1 0.272037 0 -0.030516 -0.142956 0 3.926518 0
116
+ C C82 1 0.25551297 0.01833700 0.50556071 1 0.414961 0 -0.06505 0.028132 0 3.883829 0
117
+ C C83 1 0.25503337 0.05355756 0.58000955 1 -0.009129 0 -0.16689 -0.135337 0 3.975763 0
118
+ C C84 1 0.15599410 0.10469390 0.58172702 1 -0.060448 0 -0.243151 -0.352714 0 3.974998 0
119
+ C C85 1 0.05226234 0.66021099 0.39260033 1 0.339236 0 -0.054561 0.022697 0 3.849891 0
120
+ C C86 1 0.14333292 0.73394855 0.43379537 1 -0.027862 0 -0.168634 -0.144235 0 3.979602 0
121
+ C C87 1 0.21150216 0.78794382 0.38353292 1 -0.048319 0 -0.242445 -0.350701 0 3.948571 0
122
+ C C88 1 0.97314133 0.34533301 0.59678331 1 0.341871 0 -0.055714 0.023013 0 3.852835 0
123
+ C C89 1 0.05246097 0.40176647 0.65722296 1 -0.031174 0 -0.167609 -0.141355 0 3.998297 0
124
+ C C90 1 0.03497777 0.35934411 0.72806919 1 -0.069927 0 -0.241888 -0.354708 0 3.950987 0
125
+ C C91 1 0.44612274 0.02522512 0.49542242 1 0.676623 0 0.082031 0.146355 0 4.133196 0
126
+ C C92 1 0.53453955 0.97849440 0.49094453 1 0.663259 0 0.080855 0.146951 0 4.143505 0
127
+ C C93 1 0.52458876 0.87830098 0.49291926 1 -0.546803 0 -0.035793 -0.088838 0 4.173842 0
128
+ C C94 1 0.45649225 0.12541165 0.49313187 1 0.079268 0 -0.036579 -0.088327 0 4.176092 0
129
+ C C95 1 0.96017240 0.46511128 0.50738104 1 0.736175 0 0.103895 0.082937 0 4.144046 0
130
+ N N96 1 0.46843148 0.61331298 0.02781329 1 -0.520208 0 -0.150174 -0.133607 0 3.168273 0
131
+ N N97 1 0.53323269 0.46046225 0.96781232 1 -0.525079 0 -0.149408 -0.135086 0 3.177416 0
132
+ N N98 1 0.46682492 0.61197941 0.95897203 1 -0.563067 0 -0.154995 -0.149232 0 3.174774 0
133
+ N N99 1 0.53269804 0.46080432 0.03605015 1 -0.553129 0 -0.148763 -0.140383 0 3.191575 0
134
+ N N100 1 0.77873409 0.51102310 0.53248706 1 -1.142679 0 -0.266693 -0.265716 0 3.060259 0
135
+ N N101 1 0.21323815 0.48679468 0.45784942 1 -1.141066 0 -0.265011 -0.258178 0 3.073821 0
136
+ N N102 1 0.77973798 0.49846283 0.14416628 1 -1.1293 0 -0.311602 -0.369185 0 2.732656 0
137
+ N N103 1 0.21127775 0.53443860 0.84720146 1 -1.140863 0 -0.298807 -0.361041 0 2.765885 0
138
+ O O104 1 0.59860220 0.65392267 0.50128504 1 -1.138758 0 -0.316355 -0.54651 0 2.25374 0
139
+ O O105 1 0.68701292 0.53662409 0.87849168 1 -1.067462 0 -0.17308 -0.196654 0 2.57381 0
140
+ O O106 1 0.63265782 0.03468343 0.48541295 1 -1.037789 0 -0.182823 -0.198421 0 2.515617 0
141
+ O O107 1 0.34807320 0.96954864 0.50201413 1 -1.043122 0 -0.174769 -0.190618 0 2.533146 0
142
+ O O108 1 0.98444510 0.60315165 0.43705581 1 -1.023494 0 -0.156638 -0.157567 0 2.515692 0
143
+ O O109 1 0.99203002 0.38015637 0.52783810 1 -1.018496 0 -0.166382 -0.174754 0 2.522333 0
144
+ O O110 1 0.38791572 0.35101699 0.47409274 1 -1.12994 0 -0.31827 -0.546995 0 2.257742 0
145
+ O O111 1 0.41288305 0.64083604 0.49855399 1 -1.139976 0 -0.314676 -0.5469 0 2.261226 0
146
+ O O112 1 0.57425446 0.36271529 0.51250019 1 -1.144987 0 -0.315403 -0.546866 0 2.258141 0
147
+ O O113 1 0.59792370 0.50189082 0.40422525 1 -1.15397 0 -0.314313 -0.543933 0 2.299291 0
148
+ O O114 1 0.39552840 0.48354779 0.59057845 1 -1.157117 0 -0.317459 -0.55027 0 2.298309 0
149
+ O O115 1 0.41627403 0.51726240 0.38347004 1 -1.161867 0 -0.316985 -0.55277 0 2.323421 0
150
+ O O116 1 0.58304786 0.51731642 0.61261040 1 -1.152209 0 -0.316158 -0.546884 0 2.322481 0
151
+ O O117 1 0.32085290 0.56837628 0.12275659 1 -1.066017 0 -0.177034 -0.201666 0 2.555654 0
qmof_database/relaxed_structures/qmof-913d114.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C20N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.97525732
5
+ _cell_length_b 15.31282319
6
+ _cell_length_c 17.16623779
7
+ _cell_angle_alpha 88.66054054
8
+ _cell_angle_beta 94.72521220
9
+ _cell_angle_gamma 89.99321563
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C20N3O4
12
+ _chemical_formula_sum 'Zn2 H22 C40 N6 O8'
13
+ _cell_volume 3660.09218291
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 0.60035128 0.49945818 0.50372449 1 1.28494 0 0.666667 0.817279 0 2.417715 0
35
+ Zn Zn1 1 0.39963900 0.49801707 0.49862668 1 1.287475 0 0.667731 0.818384 0 2.428677 0
36
+ H H2 1 0.63278705 0.54856905 0.25911677 1 0.093792 0 0.102114 0.102928 0 1.008477 0
37
+ H H3 1 0.36794107 0.50352210 0.74226694 1 0.087199 0 0.103513 0.108165 0 0.999256 0
38
+ H H4 1 0.25277192 0.37645990 0.55391155 1 0.139041 0 0.130515 0.106427 0 0.977146 0
39
+ H H5 1 0.74038838 0.56383756 0.39540062 1 0.139793 0 0.13137 0.108908 0 0.980614 0
40
+ H H6 1 0.24218632 0.62028022 0.44512905 1 0.15274 0 0.13109 0.108532 0 0.977633 0
41
+ H H7 1 0.76472019 0.43599494 0.61092597 1 0.146905 0 0.132061 0.109968 0 0.973307 0
42
+ H H8 1 0.06284073 0.62693367 0.44342828 1 0.097269 0 0.119002 0.125802 0 0.983485 0
43
+ H H9 1 0.94449514 0.43291704 0.61451110 1 0.077273 0 0.116892 0.122362 0 0.987544 0
44
+ H H10 1 0.62456453 0.56047199 0.11224443 1 0.100314 0 0.104769 0.10453 0 1.017724 0
45
+ H H11 1 0.37267193 0.51890202 0.88839244 1 0.095216 0 0.105224 0.10582 0 1.01886 0
46
+ H H12 1 0.68015827 0.53464232 0.90002310 1 0.113134 0 0.106643 0.109039 0 0.99585 0
47
+ H H13 1 0.32026066 0.51719072 0.10203939 1 0.082195 0 0.107114 0.10887 0 0.994956 0
48
+ H H14 1 0.67532391 0.51685948 0.75373552 1 0.100861 0 0.103266 0.106385 0 1.001719 0
49
+ H H15 1 0.32942017 0.50294796 0.24952537 1 0.113662 0 0.105615 0.111444 0 0.995468 0
50
+ H H16 1 0.62688031 0.22945805 0.42946548 1 0.094256 0 0.117094 0.128907 0 0.981401 0
51
+ H H17 1 0.35651463 0.77354633 0.42759431 1 0.109105 0 0.113181 0.121117 0 0.99259 0
52
+ H H18 1 0.36319468 0.21398679 0.54014670 1 0.097124 0 0.10935 0.110998 0 0.992647 0
53
+ H H19 1 0.64068123 0.77954515 0.54191619 1 0.135473 0 0.112624 0.118599 0 0.983389 0
54
+ H H20 1 0.36434495 0.05166788 0.53052335 1 0.097797 0 0.110498 0.114861 0 0.984153 0
55
+ H H21 1 0.64049154 0.94266809 0.53129951 1 0.090069 0 0.110655 0.114746 0 0.984498 0
56
+ H H22 1 0.07387195 0.37149237 0.55746407 1 0.075841 0 0.117529 0.123577 0 0.9853 0
57
+ H H23 1 0.91903131 0.56670775 0.38879371 1 0.082681 0 0.118272 0.124374 0 0.983882 0
58
+ C C24 1 0.49628545 0.32864409 0.49527984 1 1.566828 0 0.216307 0.59464 0 4.173434 0
59
+ C C25 1 0.49678276 0.66946640 0.49623450 1 1.588026 0 0.214485 0.58969 0 4.181201 0
60
+ C C26 1 0.56972061 0.19012938 0.45167167 1 -0.002559 0 -0.062599 -0.109065 0 3.902489 0
61
+ C C27 1 0.41835965 0.81099026 0.45050982 1 -0.070672 0 -0.064467 -0.110279 0 3.91512 0
62
+ C C28 1 0.49567343 0.23124374 0.48663953 1 0.006257 0 -0.009324 -0.020626 0 3.961204 0
63
+ C C29 1 0.49803330 0.76714177 0.48685449 1 -0.020281 0 -0.010276 -0.020306 0 3.965746 0
64
+ C C30 1 0.42089450 0.18095518 0.51353177 1 -0.035464 0 -0.068992 -0.065222 0 3.954317 0
65
+ C C31 1 0.57875498 0.81497402 0.51436328 1 0.002163 0 -0.068412 -0.066043 0 3.944718 0
66
+ C C32 1 0.42148898 0.09057615 0.50758748 1 -0.039782 0 -0.08044 -0.121431 0 3.978922 0
67
+ C C33 1 0.57840186 0.90570088 0.50789501 1 -0.022505 0 -0.078344 -0.118613 0 3.975921 0
68
+ C C34 1 0.49598583 0.04770519 0.47395882 1 -0.027579 0 0.010827 0.044515 0 3.968579 0
69
+ C C35 1 0.49805293 0.95129113 0.47359506 1 0.039419 0 0.010292 0.043892 0 3.968979 0
70
+ C C36 1 0.10791899 0.42856503 0.53266964 1 0.021764 0 -0.073878 -0.1724 0 3.937553 0
71
+ C C37 1 0.88835291 0.53778300 0.43972547 1 -0.007163 0 -0.072856 -0.170214 0 3.935344 0
72
+ C C38 1 0.20708449 0.43036016 0.53073268 1 0.449177 0 0.065343 0.110357 0 3.911868 0
73
+ C C39 1 0.78926663 0.53632327 0.44248956 1 0.483651 0 0.065494 0.109584 0 3.907283 0
74
+ C C40 1 0.20100390 0.56674431 0.46869363 1 0.485847 0 0.065216 0.109168 0 3.909128 0
75
+ C C41 1 0.80279701 0.46355874 0.56309865 1 0.465474 0 0.063976 0.106162 0 3.914501 0
76
+ C C42 1 0.10156505 0.56950514 0.46790598 1 -0.022546 0 -0.073395 -0.171973 0 3.936293 0
77
+ C C43 1 0.90231935 0.46196462 0.56426033 1 -0.0011 0 -0.074716 -0.172628 0 3.942753 0
78
+ C C44 1 0.05283485 0.49932211 0.50065730 1 -0.049302 0 0.017686 0.10652 0 3.984933 0
79
+ C C45 1 0.94725851 0.49975344 0.50153525 1 0.018412 0 0.017514 0.106798 0 3.986608 0
80
+ C C46 1 0.51686584 0.49972802 0.65301398 1 1.564227 0 0.214819 0.593029 0 4.170023 0
81
+ C C47 1 0.48884903 0.51146215 0.34940635 1 1.522987 0 0.213172 0.588872 0 4.17419 0
82
+ C C48 1 0.52132027 0.50885064 0.73988547 1 -0.071999 0 -0.01277 -0.021625 0 3.945039 0
83
+ C C49 1 0.48189339 0.52347187 0.26236899 1 0.034185 0 -0.012867 -0.024648 0 3.947145 0
84
+ C C50 1 0.43577531 0.51012062 0.77772677 1 -0.004168 0 -0.082381 -0.081245 0 3.980762 0
85
+ C C51 1 0.56495110 0.54137405 0.22383306 1 -0.126564 0 -0.082548 -0.079994 0 3.983859 0
86
+ C C52 1 0.43805274 0.51905562 0.85797079 1 0.013355 0 -0.084797 -0.141654 0 3.956746 0
87
+ C C53 1 0.56068638 0.54817241 0.14303685 1 0.058584 0 -0.083323 -0.138938 0 3.954847 0
88
+ C C54 1 0.52698645 0.52804518 0.90190965 1 0.271745 0 0.08708 0.172301 0 4.046909 0
89
+ C C55 1 0.47194636 0.53746688 0.09922196 1 0.339884 0 0.088482 0.173263 0 4.044551 0
90
+ C C56 1 0.61251592 0.52757973 0.86431631 1 -0.002002 0 -0.08129 -0.14309 0 3.965314 0
91
+ C C57 1 0.38807218 0.52373244 0.13757252 1 -0.022363 0 -0.079774 -0.13963 0 3.957339 0
92
+ C C58 1 0.60969099 0.51762679 0.78381692 1 -0.07515 0 -0.084701 -0.088176 0 3.987151 0
93
+ C C59 1 0.39317357 0.51595499 0.21870476 1 -0.053107 0 -0.08215 -0.084069 0 3.975237 0
94
+ C C60 1 0.57001900 0.09900339 0.44457485 1 0.107286 0 0.008518 0.017695 0 4.053361 0
95
+ C C61 1 0.41788646 0.90240252 0.44321705 1 0.077975 0 0.007121 0.015901 0 4.056609 0
96
+ C C62 1 0.64486200 0.05919597 0.40579911 1 0.811977 0 0.17084 0.229585 0 4.04841 0
97
+ C C63 1 0.33597783 0.94448833 0.40340048 1 0.854084 0 0.169349 0.226987 0 4.055693 0
98
+ N N64 1 0.53820946 0.53471849 0.98404380 1 -0.477302 0 -0.149954 -0.138253 0 3.285396 0
99
+ N N65 1 0.46013699 0.53633545 0.01677814 1 -0.504917 0 -0.15115 -0.14109 0 3.283831 0
100
+ N N66 1 0.25272567 0.49831999 0.49940541 1 -1.236092 0 -0.314088 -0.19171 0 3.508351 0
101
+ N N67 1 0.74737482 0.49991064 0.50314913 1 -1.243162 0 -0.313544 -0.191352 0 3.508753 0
102
+ N N68 1 0.70649315 0.02799680 0.37359142 1 -1.115387 0 -0.326611 -0.372088 0 2.672379 0
103
+ N N69 1 0.26800485 0.97663893 0.37025181 1 -1.126969 0 -0.326779 -0.371041 0 2.677572 0
104
+ O O70 1 0.57465399 0.36796062 0.48518894 1 -1.163253 0 -0.316983 -0.546983 0 2.306022 0
105
+ O O71 1 0.41608193 0.63197219 0.48164010 1 -1.166901 0 -0.316237 -0.55228 0 2.324751 0
106
+ O O72 1 0.41824103 0.36392866 0.51199581 1 -1.16933 0 -0.317111 -0.553126 0 2.31717 0
107
+ O O73 1 0.57614828 0.63225903 0.51795367 1 -1.164147 0 -0.317018 -0.545492 0 2.304707 0
108
+ O O74 1 0.59474069 0.48248593 0.62243448 1 -1.166819 0 -0.321492 -0.555575 0 2.316884 0
109
+ O O75 1 0.41294568 0.48877002 0.38088860 1 -1.153389 0 -0.318314 -0.544651 0 2.31812 0
110
+ O O76 1 0.43486060 0.51083944 0.61586645 1 -1.166289 0 -0.318109 -0.550182 0 2.337194 0
111
+ O O77 1 0.57079443 0.52446616 0.38586515 1 -1.169199 0 -0.317626 -0.555291 0 2.342668 0
qmof_database/relaxed_structures/qmof-94a3110.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Co2H12C16O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.86324490
5
+ _cell_length_b 10.37516362
6
+ _cell_length_c 14.11905303
7
+ _cell_angle_alpha 96.77509685
8
+ _cell_angle_beta 97.87009873
9
+ _cell_angle_gamma 99.93146685
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Co2H12C16O9
12
+ _chemical_formula_sum 'Co4 H24 C32 O18'
13
+ _cell_volume 829.18243667
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 0.62579627 0.30035066 0.44044984 1 1.260294 2.558324 0.644831 0.986168 2.742868 2.473175 2.528
35
+ Co Co1 1 0.38182293 0.48420297 0.38780176 1 1.281502 2.619917 0.621339 1.00451 2.835793 2.449512 2.606
36
+ Co Co2 1 0.61804618 0.51587834 0.61218215 1 1.281679 2.619697 0.621064 1.003652 2.835619 2.449248 2.605
37
+ Co Co3 1 0.37414142 0.69970900 0.55951713 1 1.260577 2.558184 0.644849 0.986221 2.74288 2.473794 2.527
38
+ H H4 1 0.27756665 0.09053714 0.28027591 1 0.085635 0.000419 0.105859 0.118061 0.00021 1.048733 0.0
39
+ H H5 1 0.15704943 0.44836980 0.53190774 1 0.637274 0.003608 0.30634 0.417715 0.003043 0.892505 0.005
40
+ H H6 1 0.92574387 0.42681328 0.31151904 1 0.643144 0.000416 0.300369 0.386994 5.4e-05 0.951983 0.001
41
+ H H7 1 0.27792866 0.33014191 0.05837740 1 0.095142 0.000252 0.105736 0.111417 9.4e-05 0.999281 0.0
42
+ H H8 1 0.07417330 0.57328516 0.68846568 1 0.643164 0.000413 0.30031 0.386757 4.9e-05 0.952364 0.001
43
+ H H9 1 0.72213014 0.66988850 0.94159664 1 0.09499 0.000252 0.105731 0.111378 9.4e-05 0.999163 0.0
44
+ H H10 1 0.88229141 0.19122245 0.18599476 1 0.100143 0.000172 0.101139 0.108006 -4.2e-05 1.026855 0.0
45
+ H H11 1 0.93139226 0.08890949 0.02346558 1 0.05739 0.000117 0.097831 0.093898 4.6e-05 1.031411 0.0
46
+ H H12 1 0.82904846 0.70704149 0.25640356 1 0.129759 0.000621 0.113466 0.132729 0.000345 1.00241 0.0
47
+ H H13 1 0.08150624 0.51416262 0.25174515 1 0.612368 -0.00032 0.33161 0.415277 -0.000477 0.851646 0.0
48
+ H H14 1 0.50675483 0.94149805 0.19906790 1 0.083337 3.5e-05 0.101451 0.076148 -3.1e-05 1.005897 0.0
49
+ H H15 1 0.72250124 0.90943031 0.71976300 1 0.085722 0.000418 0.105826 0.11787 0.000209 1.048735 0.0
50
+ H H16 1 0.67906189 0.77733854 0.10435027 1 0.118628 0.000129 0.101294 0.105504 5.6e-05 1.036213 0.0
51
+ H H17 1 0.11777315 0.80882068 0.81401915 1 0.100448 0.000172 0.101081 0.107905 -4.2e-05 1.026823 0.0
52
+ H H18 1 0.71583139 0.98660579 0.86265032 1 0.044312 -2.9e-05 0.099531 0.064765 -6.9e-05 1.016531 0.0
53
+ H H19 1 0.72732010 0.03402185 0.45321935 1 0.139839 0.001132 0.108786 0.122525 0.000672 1.030699 0.0
54
+ H H20 1 0.32098363 0.22261367 0.89564265 1 0.118406 0.000129 0.101292 0.10543 5.6e-05 1.036251 0.0
55
+ H H21 1 0.06861980 0.91107796 0.97657095 1 0.058144 0.000116 0.097822 0.093893 4.6e-05 1.0315 0.0
56
+ H H22 1 0.84286477 0.55176794 0.46810069 1 0.637135 0.003607 0.306339 0.417783 0.003041 0.892103 0.005
57
+ H H23 1 0.49329166 0.05845538 0.80095070 1 0.083493 3.5e-05 0.101505 0.076337 -3e-05 1.005779 0.0
58
+ H H24 1 0.17100050 0.29289178 0.74362019 1 0.129652 0.000619 0.113538 0.132819 0.000345 1.002388 0.0
59
+ H H25 1 0.27277840 0.96595509 0.54678463 1 0.139153 0.00114 0.10876 0.122541 0.000674 1.030959 0.0
60
+ H H26 1 0.91844127 0.48589607 0.74821516 1 0.612893 -0.000322 0.3313 0.414513 -0.000478 0.852226 0.0
61
+ H H27 1 0.28418544 0.01330702 0.13737455 1 0.044227 -2.9e-05 0.099689 0.064926 -6.9e-05 1.016494 0.0
62
+ C C28 1 0.13011332 0.02516403 0.29898789 1 -0.06187 0.000219 -0.097978 -0.219983 -0.000354 3.931966 0.0
63
+ C C29 1 0.76218599 0.19935488 0.12189356 1 -0.062924 -8.4e-05 -0.08694 -0.088836 -0.000501 3.974549 0.0
64
+ C C30 1 0.81951089 0.99579136 0.39744738 1 -0.056657 0.005839 -0.083355 -0.136875 0.003382 3.932003 0.004
65
+ C C31 1 0.08094814 0.21786971 0.41141956 1 1.549936 0.015901 0.229576 0.618447 0.011504 4.078489 0.015
66
+ C C32 1 0.45037045 0.67410602 0.76938361 1 1.537791 -0.002237 0.215198 0.577409 -0.003855 4.168242 -0.004
67
+ C C33 1 0.12255653 0.18844422 0.71395037 1 0.002301 0.00376 -0.08201 -0.182596 0.002011 3.906839 0.002
68
+ C C34 1 0.18058446 0.00416833 0.60256741 1 -0.057785 0.00587 -0.083338 -0.137201 0.003399 3.932664 0.004
69
+ C C35 1 0.21223050 0.85828608 0.96899201 1 -0.067396 0.000626 -0.088608 -0.129891 0.000266 3.982177 0.0
70
+ C C36 1 0.54964839 0.32597034 0.23061354 1 1.537567 -0.00224 0.215105 0.577389 -0.003847 4.168483 -0.004
71
+ C C37 1 0.42040719 0.27687012 0.04998176 1 -0.052901 -0.000439 -0.081831 -0.085086 -0.000847 3.968138 0.0
72
+ C C38 1 0.78775396 0.14168407 0.03103771 1 -0.067498 0.000625 -0.088854 -0.130105 0.000266 3.982374 0.0
73
+ C C39 1 0.00674298 0.07637554 0.36871395 1 -0.011331 0.005443 -0.017379 -0.021499 0.002681 4.00194 0.004
74
+ C C40 1 0.65804877 0.08038813 0.85278185 1 0.393808 -2.9e-05 -0.062988 -0.018928 -0.000103 3.895346 0.0
75
+ C C41 1 0.23783030 0.80066596 0.87812537 1 -0.064446 -8.4e-05 -0.087001 -0.088931 -0.000502 3.974752 0.0
76
+ C C42 1 0.42771657 0.23112378 0.61015992 1 1.546754 -0.004612 0.220612 0.595405 -0.007354 4.147443 -0.003
77
+ C C43 1 0.62904879 0.14871051 0.94892203 1 -0.002901 -0.001172 -0.007671 0.096523 -0.001363 3.965149 -0.001
78
+ C C44 1 0.57961699 0.72312847 0.95000840 1 -0.053302 -0.000439 -0.081557 -0.084606 -0.000848 3.967565 0.0
79
+ C C45 1 0.91902733 0.78211516 0.58855593 1 1.55083 0.015934 0.22962 0.618658 0.01153 4.078559 0.015
80
+ C C46 1 0.86998288 0.97476238 0.70103770 1 -0.061072 0.000235 -0.098103 -0.219935 -0.000341 3.932231 0.0
81
+ C C47 1 0.37093960 0.85120887 0.05109985 1 -0.003356 -0.001173 -0.007724 0.096597 -0.001364 3.965305 -0.001
82
+ C C48 1 0.44557900 0.21703676 0.95915195 1 -0.045628 0.000778 -0.085971 -0.126837 0.000329 3.948131 0.001
83
+ C C49 1 0.99338046 0.92357643 0.63130936 1 -0.012185 0.005428 -0.017335 -0.02133 0.002674 4.002039 0.004
84
+ C C50 1 0.42277341 0.73284422 0.86794529 1 -0.045264 0.008883 -0.023587 -0.053131 0.004759 3.993137 0.007
85
+ C C51 1 0.24303578 0.13741735 0.64401080 1 0.006274 0.009704 -0.015275 -0.010717 0.004969 3.97799 0.008
86
+ C C52 1 0.57224471 0.76888985 0.38983051 1 1.546145 -0.004625 0.2207 0.595658 -0.00737 4.147478 -0.003
87
+ C C53 1 0.57723823 0.26719614 0.13205768 1 -0.046921 0.00889 -0.023333 -0.05293 0.004761 3.992883 0.007
88
+ C C54 1 0.93740361 0.10690474 0.74362362 1 0.469851 0.000662 0.083435 0.255262 0.000108 4.074388 0.0
89
+ C C55 1 0.06263913 0.89302188 0.25639203 1 0.46951 0.000665 0.083255 0.255067 0.00011 4.073948 0.0
90
+ C C56 1 0.87742688 0.81150282 0.28605070 1 0.001052 0.003732 -0.08203 -0.182629 0.001997 3.906774 0.002
91
+ C C57 1 0.34197737 0.91952657 0.14724159 1 0.393656 -2.9e-05 -0.062972 -0.018883 -0.000103 3.895473 0.0
92
+ C C58 1 0.55442376 0.78290689 0.04085124 1 -0.045396 0.000778 -0.086247 -0.127416 0.000329 3.948489 0.001
93
+ C C59 1 0.75697053 0.86255730 0.35598869 1 0.005767 0.009713 -0.015231 -0.010939 0.004974 3.978405 0.008
94
+ O O60 1 0.48514641 0.34744186 0.65660878 1 -1.149231 0.074899 -0.309737 -0.545402 0.03927 2.397594 0.065
95
+ O O61 1 0.68655727 0.29554216 0.30172311 1 -1.178951 0.064986 -0.324046 -0.607709 0.03351 2.434918 0.056
96
+ O O62 1 0.59478845 0.59889291 0.75869697 1 -1.126671 0.062173 -0.291987 -0.522199 0.031961 2.299043 0.055
97
+ O O63 1 0.69997342 0.49173547 0.47631565 1 -1.178284 0.252507 -0.562357 -0.907363 0.132859 2.486826 0.228
98
+ O O64 1 0.50972688 0.19032893 0.53499776 1 -1.150084 0.07743 -0.312376 -0.557286 0.040049 2.391856 0.064
99
+ O O65 1 0.49018415 0.80967975 0.46498662 1 -1.149654 0.077512 -0.312495 -0.557433 0.040087 2.392021 0.064
100
+ O O66 1 0.16384266 0.83487319 0.18506202 1 -1.05469 0.000393 -0.182995 -0.204701 0.000129 2.499468 0.0
101
+ O O67 1 0.29987227 0.50837155 0.52362217 1 -1.178619 0.252503 -0.562388 -0.907365 0.132858 2.487899 0.228
102
+ O O68 1 0.03519006 0.72653395 0.53192160 1 -1.172314 0.072843 -0.296074 -0.532152 0.036375 2.362071 0.059
103
+ O O69 1 0.96459465 0.27340201 0.46799465 1 -1.171322 0.072862 -0.296048 -0.532153 0.036401 2.362225 0.059
104
+ O O70 1 0.51480306 0.65259014 0.34337511 1 -1.148919 0.075004 -0.309644 -0.545313 0.039319 2.398028 0.065
105
+ O O71 1 0.31351772 0.70456331 0.69827014 1 -1.178941 0.064942 -0.323991 -0.607682 0.033483 2.434613 0.056
106
+ O O72 1 0.73166710 0.71814507 0.61325014 1 -1.173408 0.112823 -0.321529 -0.615052 0.059696 2.599564 0.097
107
+ O O73 1 0.95215453 0.49226838 0.68301170 1 -1.202844 0.053976 -0.5532 -0.71896 0.02798 2.111137 0.045
108
+ O O74 1 0.04787963 0.50775675 0.31695267 1 -1.202464 0.054016 -0.55361 -0.720108 0.027997 2.111303 0.045
109
+ O O75 1 0.26828049 0.28190727 0.38675628 1 -1.173253 0.112826 -0.321582 -0.614981 0.059692 2.599154 0.097
110
+ O O76 1 0.83623817 0.16504401 0.81498021 1 -1.055221 0.000393 -0.182892 -0.204764 0.000129 2.498754 0.0
111
+ O O77 1 0.40520136 0.40116163 0.24131196 1 -1.125988 0.062166 -0.291922 -0.522247 0.03196 2.299167 0.055
qmof_database/relaxed_structures/qmof-98d2d65.cif ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C12(IN)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.46018373
5
+ _cell_length_b 8.84124499
6
+ _cell_length_c 19.24667380
7
+ _cell_angle_alpha 98.68478480
8
+ _cell_angle_beta 89.85689198
9
+ _cell_angle_gamma 104.75835335
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C12(IN)2
12
+ _chemical_formula_sum 'Cd2 H24 C24 I4 N4'
13
+ _cell_volume 724.99709163
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Cd Cd0 1 0.79266502 0.99960598 0.75014100 1 0 0.500356 0.600032 0 2.466755 0
34
+ Cd Cd1 1 0.20733957 0.00039273 0.24985941 1 0 0.500349 0.599995 0 2.466782 0
35
+ H H2 1 0.17784460 0.10985564 0.86883495 1 0 0.279314 0.276734 0 0.98479 0
36
+ H H3 1 0.06853294 0.89083131 0.63108158 1 0 0.279376 0.276751 0 0.984201 0
37
+ H H4 1 0.82215326 0.89014307 0.13116598 1 0 0.279301 0.276763 0 0.984732 0
38
+ H H5 1 0.93146269 0.10916741 0.36891831 1 0 0.279382 0.27669 0 0.984202 0
39
+ H H6 1 0.25175285 0.24867892 0.81766742 1 0 0.281497 0.281124 0 0.977678 0
40
+ H H7 1 0.00374672 0.75117107 0.68176411 1 0 0.282195 0.281046 0 0.976411 0
41
+ H H8 1 0.74824830 0.75131741 0.18233385 1 0 0.281471 0.281086 0 0.977703 0
42
+ H H9 1 0.99624997 0.24882529 0.31823509 1 0 0.282212 0.28104 0 0.976397 0
43
+ H H10 1 0.79894379 0.10269398 0.96115510 1 0 0.097627 0.111493 0 0.999999 0
44
+ H H11 1 0.69986720 0.89718290 0.53875824 1 0 0.097808 0.111918 0 0.999472 0
45
+ H H12 1 0.20105303 0.89730710 0.03884548 1 0 0.097622 0.111497 0 0.999996 0
46
+ H H13 1 0.30013021 0.10281937 0.46124242 1 0 0.097797 0.111908 0 0.999506 0
47
+ H H14 1 0.51677396 0.25954239 0.03794814 1 0 0.085655 0.089982 0 1.06036 0
48
+ H H15 1 0.26093579 0.74043900 0.46204233 1 0 0.085555 0.089937 0 1.060331 0
49
+ H H16 1 0.48322794 0.74045988 0.96205200 1 0 0.085631 0.089962 0 1.060365 0
50
+ H H17 1 0.73906116 0.25956681 0.53795859 1 0 0.085556 0.089902 0 1.060283 0
51
+ H H18 1 0.69611710 0.61239010 0.89938649 1 0 0.08569 0.091768 0 1.052711 0
52
+ H H19 1 0.08052559 0.38760906 0.60063311 1 0 0.08599 0.092014 0 1.052249 0
53
+ H H20 1 0.30390168 0.38761454 0.10061433 1 0 0.085687 0.091779 0 1.052725 0
54
+ H H21 1 0.91947006 0.61238968 0.39936470 1 0 0.08597 0.09201 0 1.052245 0
55
+ H H22 1 0.97882669 0.45536840 0.82356497 1 0 0.088494 0.108563 0 1.026393 0
56
+ H H23 1 0.51989710 0.54473332 0.67646475 1 0 0.08879 0.108938 0 1.025671 0
57
+ H H24 1 0.02117790 0.54463032 0.17643544 1 0 0.088486 0.108523 0 1.026417 0
58
+ H H25 1 0.48009676 0.45526186 0.32353385 1 0 0.088789 0.108935 0 1.025723 0
59
+ C C26 1 0.91057270 0.26880839 0.88733969 1 0 0.071187 0.261814 0 4.04444 0
60
+ C C27 1 0.64210616 0.73109127 0.61260797 1 0 0.070735 0.260164 0 4.045312 0
61
+ C C28 1 0.08942966 0.73119033 0.11266020 1 0 0.071169 0.261738 0 4.044581 0
62
+ C C29 1 0.35788723 0.26890745 0.38739141 1 0 0.070693 0.260207 0 4.045216 0
63
+ C C30 1 0.77352052 0.21415791 0.94734010 1 0 -0.108771 -0.196557 0 4.00543 0
64
+ C C31 1 0.56155480 0.78570124 0.55258676 1 0 -0.108862 -0.196509 0 4.004297 0
65
+ C C32 1 0.22647736 0.78584082 0.05265927 1 0 -0.108801 -0.196622 0 4.005489 0
66
+ C C33 1 0.43843588 0.21430102 0.44741338 1 0 -0.108882 -0.196576 0 4.004397 0
67
+ C C34 1 0.61243733 0.30434108 0.99071485 1 0 -0.093328 -0.106517 0 3.978914 0
68
+ C C35 1 0.31022135 0.69554010 0.50923904 1 0 -0.093252 -0.10696 0 3.979031 0
69
+ C C36 1 0.38756457 0.69566119 0.00928529 1 0 -0.093302 -0.106469 0 3.978879 0
70
+ C C37 1 0.68976874 0.30446099 0.49076103 1 0 -0.09318 -0.106861 0 3.979049 0
71
+ C C38 1 0.58099956 0.45108559 0.97611358 1 0 -0.01278 0.058358 0 3.970396 0
72
+ C C39 1 0.13005267 0.54888854 0.52386155 1 0 -0.013264 0.057619 0 3.970024 0
73
+ C C40 1 0.41900683 0.54891670 0.02388604 1 0 -0.012739 0.058453 0 3.970304 0
74
+ C C41 1 0.86993909 0.45111138 0.47613635 1 0 -0.013328 0.057663 0 3.96995 0
75
+ C C42 1 0.71327283 0.50072922 0.91420358 1 0 -0.092619 -0.102123 0 3.965572 0
76
+ C C43 1 0.21092962 0.49919907 0.58575321 1 0 -0.091335 -0.100264 0 3.963595 0
77
+ C C44 1 0.28673744 0.49927187 0.08579700 1 0 -0.09261 -0.102193 0 3.965629 0
78
+ C C45 1 0.78906722 0.50080204 0.41424477 1 0 -0.091285 -0.100262 0 3.963608 0
79
+ C C46 1 0.87382222 0.41138821 0.87031248 1 0 -0.109366 -0.190445 0 3.990707 0
80
+ C C47 1 0.46073585 0.58857544 0.62966670 1 0 -0.110006 -0.191918 0 3.990938 0
81
+ C C48 1 0.12618521 0.58861169 0.12968801 1 0 -0.109363 -0.190323 0 3.990839 0
82
+ C C49 1 0.53926487 0.41142448 0.37033224 1 0 -0.110043 -0.192032 0 3.991041 0
83
+ I I50 1 0.50443622 0.18812065 0.68110749 1 0 -0.214548 -0.421707 0 1.398645 0
84
+ I I51 1 0.31491288 0.81206499 0.81975800 1 0 -0.214344 -0.421063 0 1.400913 0
85
+ I I52 1 0.49556448 0.81187925 0.31889300 1 0 -0.214551 -0.421719 0 1.398673 0
86
+ I I53 1 0.68508559 0.18793491 0.18024198 1 0 -0.214336 -0.421053 0 1.400907 0
87
+ N N54 1 0.07911250 0.17909979 0.84279227 1 0 -0.609417 -0.562767 0 3.447049 0
88
+ N N55 1 0.90042746 0.82085688 0.65710112 1 0 -0.608362 -0.561447 0 3.443836 0
89
+ N N56 1 0.92088985 0.82089892 0.15720866 1 0 -0.609365 -0.562731 0 3.446935 0
90
+ N N57 1 0.09956534 0.17914065 0.34289868 1 0 -0.608345 -0.561284 0 3.443858 0