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  1. qmof_database/relaxed_structures/qmof-048ee8d.cif +83 -0
  2. qmof_database/relaxed_structures/qmof-06b3283.cif +96 -0
  3. qmof_database/relaxed_structures/qmof-0a1ab08.cif +77 -0
  4. qmof_database/relaxed_structures/qmof-102b244.cif +151 -0
  5. qmof_database/relaxed_structures/qmof-158ec44.cif +111 -0
  6. qmof_database/relaxed_structures/qmof-1693606.cif +199 -0
  7. qmof_database/relaxed_structures/qmof-18ee42c.cif +193 -0
  8. qmof_database/relaxed_structures/qmof-1cfe255.cif +125 -0
  9. qmof_database/relaxed_structures/qmof-21c86a2.cif +123 -0
  10. qmof_database/relaxed_structures/qmof-233496c.cif +55 -0
  11. qmof_database/relaxed_structures/qmof-25451e6.cif +139 -0
  12. qmof_database/relaxed_structures/qmof-2b9c0b8.cif +135 -0
  13. qmof_database/relaxed_structures/qmof-31027ae.cif +141 -0
  14. qmof_database/relaxed_structures/qmof-3253d86.cif +157 -0
  15. qmof_database/relaxed_structures/qmof-3d08513.cif +103 -0
  16. qmof_database/relaxed_structures/qmof-3ea6b66.cif +150 -0
  17. qmof_database/relaxed_structures/qmof-4060ec8.cif +83 -0
  18. qmof_database/relaxed_structures/qmof-40dfb58.cif +175 -0
  19. qmof_database/relaxed_structures/qmof-46ebf41.cif +191 -0
  20. qmof_database/relaxed_structures/qmof-4799208.cif +176 -0
  21. qmof_database/relaxed_structures/qmof-545f7ee.cif +85 -0
  22. qmof_database/relaxed_structures/qmof-5fd3808.cif +196 -0
  23. qmof_database/relaxed_structures/qmof-621f980.cif +118 -0
  24. qmof_database/relaxed_structures/qmof-6460ca3.cif +107 -0
  25. qmof_database/relaxed_structures/qmof-6abc890.cif +184 -0
  26. qmof_database/relaxed_structures/qmof-6b02bb3.cif +115 -0
  27. qmof_database/relaxed_structures/qmof-6e3e4eb.cif +148 -0
  28. qmof_database/relaxed_structures/qmof-70d4834.cif +385 -0
  29. qmof_database/relaxed_structures/qmof-739cca6.cif +73 -0
  30. qmof_database/relaxed_structures/qmof-74eaa3d.cif +234 -0
  31. qmof_database/relaxed_structures/qmof-79f0fab.cif +171 -0
  32. qmof_database/relaxed_structures/qmof-7c271cd.cif +91 -0
  33. qmof_database/relaxed_structures/qmof-8090fd0.cif +88 -0
  34. qmof_database/relaxed_structures/qmof-89d5815.cif +101 -0
  35. qmof_database/relaxed_structures/qmof-8b60a75.cif +107 -0
  36. qmof_database/relaxed_structures/qmof-920a29d.cif +143 -0
  37. qmof_database/relaxed_structures/qmof-961be1d.cif +303 -0
  38. qmof_database/relaxed_structures/qmof-966c83c.cif +195 -0
  39. qmof_database/relaxed_structures/qmof-9ae450b.cif +441 -0
  40. qmof_database/relaxed_structures/qmof-9e7b77a.cif +157 -0
  41. qmof_database/relaxed_structures/qmof-a433d62.cif +245 -0
  42. qmof_database/relaxed_structures/qmof-a44751f.cif +283 -0
  43. qmof_database/relaxed_structures/qmof-a7dad4f.cif +185 -0
  44. qmof_database/relaxed_structures/qmof-ad3efe6.cif +353 -0
  45. qmof_database/relaxed_structures/qmof-af5679f.cif +114 -0
  46. qmof_database/relaxed_structures/qmof-b1b5126.cif +178 -0
  47. qmof_database/relaxed_structures/qmof-b6cbefa.cif +163 -0
  48. qmof_database/relaxed_structures/qmof-ba2dc43.cif +119 -0
  49. qmof_database/relaxed_structures/qmof-bad0c1f.cif +127 -0
  50. qmof_database/relaxed_structures/qmof-bd2004d.cif +157 -0
qmof_database/relaxed_structures/qmof-048ee8d.cif ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdP2H20(C4O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.61462726
5
+ _cell_length_b 5.82083311
6
+ _cell_length_c 18.56670988
7
+ _cell_angle_alpha 83.31742606
8
+ _cell_angle_beta 89.11278591
9
+ _cell_angle_gamma 86.23699546
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdP2H20(C4O3)4
12
+ _chemical_formula_sum 'Cd1 P2 H20 C16 O12'
13
+ _cell_volume 494.24827166
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_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 0.00000663 0.00000841 0.49999866 1 0 0.813609 1.158324 0 2.041451 0
34
+ P P1 1 0.49372991 0.10457566 0.62823244 1 0 0.364197 1.322912 0 5.241796 0
35
+ P P2 1 0.50628591 0.89543688 0.37176604 1 0 0.364234 1.322994 0 5.241721 0
36
+ H H3 1 0.90604054 0.27384701 0.62424241 1 0 0.311328 0.394502 0 0.943966 0
37
+ H H4 1 0.09397062 0.72616894 0.37575705 1 0 0.311363 0.394522 0 0.943945 0
38
+ H H5 1 0.41367827 0.66561095 0.01915201 1 0 0.303527 0.354183 0 0.987592 0
39
+ H H6 1 0.58631590 0.33435794 0.98084763 1 0 0.303546 0.354173 0 0.987607 0
40
+ H H7 1 0.24361688 0.50781793 0.55263963 1 0 0.296391 0.411625 0 0.911911 0
41
+ H H8 1 0.75640742 0.49219645 0.44735875 1 0 0.296393 0.411597 0 0.912003 0
42
+ H H9 1 0.44778349 0.71779627 0.55929439 1 0 0.293616 0.396513 0 0.939291 0
43
+ H H10 1 0.55222728 0.28222315 0.44070279 1 0 0.293597 0.396313 0 0.939518 0
44
+ H H11 1 0.22114623 0.11510383 0.73736555 1 0 0.112214 0.154506 0 0.990907 0
45
+ H H12 1 0.77886522 0.88490866 0.26263080 1 0 0.112226 0.154517 0 0.990926 0
46
+ H H13 1 0.22316360 0.84388829 0.70374559 1 0 0.112769 0.159426 0 0.992643 0
47
+ H H14 1 0.77683870 0.15612929 0.29625278 1 0 0.112717 0.159332 0 0.992742 0
48
+ H H15 1 0.69501085 0.57018908 0.72105459 1 0 0.098652 0.118864 0 1.03273 0
49
+ H H16 1 0.30499991 0.42983034 0.27894152 1 0 0.098643 0.118875 0 1.032715 0
50
+ H H17 1 0.05980827 0.41319620 0.81456883 1 0 0.102464 0.096845 0 1.028877 0
51
+ H H18 1 0.94018741 0.58680048 0.18542710 1 0 0.102446 0.096776 0 1.028895 0
52
+ H H19 1 0.90648363 0.02296740 0.92342740 1 0 0.109903 0.120651 0 1.017075 0
53
+ H H20 1 0.09348649 0.97700464 0.07658032 1 0 0.109884 0.120555 0 1.01712 0
54
+ H H21 1 0.53774335 0.17890653 0.83200010 1 0 0.10073 0.10983 0 1.032951 0
55
+ H H22 1 0.46224021 0.82108303 0.16800746 1 0 0.100729 0.109863 0 1.032976 0
56
+ C C23 1 0.36353080 0.98017784 0.71570255 1 0 -0.16261 -0.512478 0 3.94552 0
57
+ C C24 1 0.63647153 0.01983974 0.28429690 1 0 -0.162523 -0.512358 0 3.945548 0
58
+ C C25 1 0.59264744 0.88634926 0.76977466 1 0 -0.000726 0.176808 0 3.979621 0
59
+ C C26 1 0.40734527 0.11365605 0.23022582 1 0 -0.000723 0.176809 0 3.979874 0
60
+ C C27 1 0.74135925 0.67007962 0.76520737 1 0 -0.096449 -0.155927 0 3.946014 0
61
+ C C28 1 0.25864427 0.32992582 0.23479144 1 0 -0.096446 -0.155937 0 3.946112 0
62
+ C C29 1 0.94640674 0.58222548 0.81706849 1 0 -0.078839 -0.073325 0 3.976324 0
63
+ C C30 1 0.05358481 0.41776941 0.18292914 1 0 -0.078775 -0.073161 0 3.976206 0
64
+ C C31 1 0.00710120 0.70903443 0.87418924 1 0 -0.024118 -0.068894 0 4.015365 0
65
+ C C32 1 0.99288226 0.29095515 0.12581186 1 0 -0.024237 -0.069033 0 4.015423 0
66
+ C C33 1 0.86060824 0.92567106 0.87871180 1 0 -0.077748 -0.07031 0 3.93441 0
67
+ C C34 1 0.13937182 0.07430979 0.12129394 1 0 -0.077662 -0.070147 0 3.934102 0
68
+ C C35 1 0.65525211 0.01291062 0.82679455 1 0 -0.092246 -0.148011 0 3.94409 0
69
+ C C36 1 0.34473557 0.98708073 0.17321077 1 0 -0.09226 -0.148115 0 3.944185 0
70
+ C C37 1 0.22449680 0.61276385 0.92908644 1 0 0.237158 0.580255 0 4.118261 0
71
+ C C38 1 0.77549556 0.38720154 0.07091441 1 0 0.237127 0.580228 0 4.118059 0
72
+ O O39 1 0.22119159 0.21799892 0.58734619 1 0 -0.363505 -0.774392 0 2.265129 0
73
+ O O40 1 0.77882655 0.78201191 0.41265181 1 0 -0.363529 -0.774301 0 2.265027 0
74
+ O O41 1 0.70039522 0.30144269 0.64293471 1 0 -0.381211 -0.641481 0 2.234383 0
75
+ O O42 1 0.29961683 0.69856460 0.35706668 1 0 -0.381276 -0.64161 0 2.234298 0
76
+ O O43 1 0.66345081 0.91869776 0.59003334 1 0 -0.375162 -0.774333 0 2.269736 0
77
+ O O44 1 0.33656302 0.08131302 0.40996576 1 0 -0.375161 -0.774327 0 2.269764 0
78
+ O O45 1 0.36664688 0.42447891 0.92405592 1 0 -0.282641 -0.499023 0 2.237019 0
79
+ O O46 1 0.63332280 0.57549661 0.07594521 1 0 -0.282647 -0.499025 0 2.236542 0
80
+ O O47 1 0.25416648 0.73905408 0.98274649 1 0 -0.317807 -0.467049 0 2.342042 0
81
+ O O48 1 0.74583551 0.26092358 0.01725495 1 0 -0.317754 -0.46703 0 2.3423 0
82
+ O O49 1 0.27741245 0.67062026 0.53405811 1 0 -0.596713 -0.790869 0 2.089306 0
83
+ O O50 1 0.72260340 0.32939227 0.46594307 1 0 -0.596694 -0.79066 0 2.089783 0
qmof_database/relaxed_structures/qmof-06b3283.cif ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH22C28(N4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.43535462
5
+ _cell_length_b 10.44875184
6
+ _cell_length_c 10.57147318
7
+ _cell_angle_alpha 78.65469578
8
+ _cell_angle_beta 72.18360089
9
+ _cell_angle_gamma 60.05465102
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH22C28(N4O3)2
12
+ _chemical_formula_sum 'Ni1 H22 C28 N8 O6'
13
+ _cell_volume 676.56392628
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Ni Ni0 1 0.99999990 0.49999850 0.00000026 1 0.603783 0.740053 0.005888 2.381244 0.006
33
+ H H1 1 0.28676151 0.00731828 0.98754927 1 0.103322 0.106049 2.8e-05 1.009333 0.0
34
+ H H2 1 0.71324658 0.99267222 0.01245432 1 0.103308 0.106037 2.8e-05 1.009314 0.0
35
+ H H3 1 0.39800309 0.76535717 0.90701294 1 0.108345 0.114736 -1.6e-05 1.011008 0.0
36
+ H H4 1 0.60200492 0.23463692 0.09298358 1 0.108351 0.114755 -1.6e-05 1.01098 0.0
37
+ H H5 1 0.99952017 0.21689362 0.09607658 1 0.124731 0.103739 -0.000814 1.012065 -0.001
38
+ H H6 1 0.00048293 0.78310376 0.90392420 1 0.124727 0.103728 -0.000814 1.012037 -0.001
39
+ H H7 1 0.89406572 0.56716170 0.28617664 1 0.124943 0.103817 -0.000862 1.002205 -0.001
40
+ H H8 1 0.10592691 0.43284009 0.71381883 1 0.124897 0.103723 -0.000862 1.00217 -0.001
41
+ H H9 1 0.89943396 0.09070600 0.31347356 1 0.113347 0.121167 -0.00037 0.976542 0.0
42
+ H H10 1 0.10055278 0.90929793 0.68652935 1 0.113298 0.121144 -0.00037 0.976499 0.0
43
+ H H11 1 0.71274212 0.88243884 0.52326940 1 0.101285 0.106408 9.2e-05 1.010921 0.0
44
+ H H12 1 0.28726065 0.11756172 0.47673103 1 0.101284 0.106412 9.2e-05 1.010924 0.0
45
+ H H13 1 0.78038713 0.21725606 0.52463701 1 0.109594 0.103819 -2.5e-05 1.020046 0.0
46
+ H H14 1 0.21958897 0.78275730 0.47536377 1 0.109579 0.103803 -2.5e-05 1.020012 0.0
47
+ H H15 1 0.60062133 0.12595890 0.60539736 1 0.09418 0.089976 1.8e-05 1.056283 0.0
48
+ H H16 1 0.39938753 0.87403773 0.39460721 1 0.094214 0.090016 1.8e-05 1.056271 0.0
49
+ H H17 1 0.65760630 0.35626143 0.70680859 1 0.325 0.291171 1.7e-05 0.978835 0.0
50
+ H H18 1 0.34239580 0.64373849 0.29318636 1 0.324986 0.291058 1.8e-05 0.978933 0.0
51
+ H H19 1 0.66468566 0.52049860 0.91062139 1 0.283447 0.344469 -0.000702 1.01449 -0.001
52
+ H H20 1 0.33531534 0.47950532 0.08937799 1 0.283493 0.344497 -0.000702 1.01445 -0.001
53
+ H H21 1 0.60697451 0.57229239 0.05726487 1 0.286812 0.365379 6.8e-05 0.978931 0.0
54
+ H H22 1 0.39302794 0.42771666 0.94273360 1 0.286836 0.365443 6.8e-05 0.978829 0.0
55
+ C C23 1 0.44629219 0.84320348 0.84155724 1 -0.086077 -0.113292 -1.7e-05 3.954501 0.0
56
+ C C24 1 0.55371720 0.15679032 0.15844191 1 -0.086058 -0.113295 -1.7e-05 3.954355 0.0
57
+ C C25 1 0.74391218 0.49087757 0.53679207 1 0.224542 0.27294 -0.000324 4.064333 0.0
58
+ C C26 1 0.25608804 0.50912554 0.46320471 1 0.224527 0.272928 -0.000324 4.064239 0.0
59
+ C C27 1 0.63454132 0.66399269 0.66308781 1 0.213316 0.252109 -1.3e-05 4.094002 0.0
60
+ C C28 1 0.36546633 0.33600451 0.33690932 1 0.213381 0.252221 -1.3e-05 4.094016 0.0
61
+ C C29 1 0.89514697 0.19668943 0.31197829 1 -0.077633 -0.114584 -0.002 3.985794 -0.002
62
+ C C30 1 0.10484630 0.80331293 0.68802363 1 -0.077587 -0.114508 -0.002 3.985726 -0.002
63
+ C C31 1 0.44393092 0.08054478 0.80289776 1 -0.015747 -0.024634 0.005598 3.966488 0.005
64
+ C C32 1 0.55607274 0.91945145 0.19710401 1 -0.015742 -0.02477 0.005598 3.96641 0.005
65
+ C C33 1 0.37495839 0.22773817 0.85194912 1 0.212088 0.576747 0.002118 4.208987 0.0
66
+ C C34 1 0.62504379 0.77225817 0.14805290 1 0.211997 0.576745 0.002117 4.209073 0.0
67
+ C C35 1 0.89128880 0.46254976 0.29567980 1 0.058963 0.068618 -0.000498 3.873343 0.0
68
+ C C36 1 0.10870934 0.53745456 0.70431720 1 0.059012 0.068811 -0.000498 3.873175 0.0
69
+ C C37 1 0.62340455 0.90964017 0.62567691 1 -0.088403 -0.112197 0.000206 3.983009 0.0
70
+ C C38 1 0.37659798 0.09035837 0.37432287 1 -0.088396 -0.112216 0.000206 3.983135 0.0
71
+ C C39 1 0.56892192 0.80652267 0.71063168 1 -0.008687 0.017284 0.001003 4.0222 0.001
72
+ C C40 1 0.43108320 0.19347339 0.28937080 1 -0.00871 0.017227 0.001003 4.022209 0.001
73
+ C C41 1 0.82841490 0.26739268 0.42870228 1 -0.066626 -0.071087 0.000894 3.937037 0.001
74
+ C C42 1 0.17157812 0.73261297 0.57129738 1 -0.066592 -0.071084 0.000894 3.93701 0.001
75
+ C C43 1 0.95275406 0.26454951 0.19085924 1 0.057477 0.103992 -0.000248 3.882099 0.0
76
+ C C44 1 0.04724752 0.73544793 0.80914276 1 0.057469 0.103951 -0.000247 3.882108 0.0
77
+ C C45 1 0.56280414 0.04459154 0.67216208 1 -0.093471 -0.111541 0.001792 4.009309 0.001
78
+ C C46 1 0.43719147 0.95540632 0.32784188 1 -0.093459 -0.111452 0.001792 4.009112 0.001
79
+ C C47 1 0.82247670 0.40468668 0.42112199 1 -0.001273 -0.021428 -0.002073 4.018332 -0.002
80
+ C C48 1 0.17752405 0.59531521 0.57887674 1 -0.001264 -0.021495 -0.002074 4.018277 -0.002
81
+ C C49 1 0.38308069 0.97925577 0.88643503 1 -0.085309 -0.094271 0.000581 3.972971 0.0
82
+ C C50 1 0.61692297 0.02074046 0.11356674 1 -0.085361 -0.094265 0.000581 3.972947 0.0
83
+ N N51 1 0.71486117 0.62881110 0.53287985 1 -0.333766 -0.432169 7.8e-05 3.1995 0.0
84
+ N N52 1 0.28513669 0.37119114 0.46711746 1 -0.333792 -0.432236 7.8e-05 3.199461 0.0
85
+ N N53 1 0.95312710 0.39483909 0.18324202 1 -0.315569 -0.194819 -0.033913 3.565043 -0.033
86
+ N N54 1 0.04687522 0.60515749 0.81675616 1 -0.315593 -0.194846 -0.033911 3.565019 -0.033
87
+ N N55 1 0.61513029 0.55417291 0.74642094 1 -0.209087 -0.218073 -0.000265 3.189934 0.0
88
+ N N56 1 0.38487672 0.44582534 0.25357713 1 -0.209142 -0.218138 -0.000264 3.189798 0.0
89
+ N N57 1 0.68494160 0.44545775 0.66502448 1 -0.261109 -0.149429 -4.1e-05 3.62299 0.0
90
+ N N58 1 0.31506488 0.55454171 0.33497163 1 -0.26108 -0.149263 -4.1e-05 3.622875 0.0
91
+ O O59 1 0.18104714 0.29091988 0.91973112 1 -0.299805 -0.533214 0.061532 2.350569 0.066
92
+ O O60 1 0.81895777 0.70907584 0.08027713 1 -0.299758 -0.533195 0.061531 2.350493 0.066
93
+ O O61 1 0.71136741 0.49298541 0.99506672 1 -0.574626 -0.740705 -0.035158 2.208732 -0.036
94
+ O O62 1 0.28862759 0.50701886 0.00493559 1 -0.574682 -0.740744 -0.035155 2.208744 -0.036
95
+ O O63 1 0.50659640 0.27900202 0.82407091 1 -0.326102 -0.58105 0.000367 2.188905 0.001
96
+ O O64 1 0.49340835 0.72099553 0.17592481 1 -0.326027 -0.580971 0.000367 2.189049 0.001
qmof_database/relaxed_structures/qmof-0a1ab08.cif ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H10(C9O7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.28885703
5
+ _cell_length_b 9.67157457
6
+ _cell_length_c 9.79346343
7
+ _cell_angle_alpha 63.66382021
8
+ _cell_angle_beta 81.92598974
9
+ _cell_angle_gamma 77.94275115
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H10(C9O7)2
12
+ _chemical_formula_sum 'Cd3 H10 C18 O14'
13
+ _cell_volume 521.28935638
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_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 0.21104797 0.43626853 0.36010531 1 0 0.78133 1.038096 0 2.005782 0
34
+ Cd Cd1 1 0.78895410 0.56373190 0.63989605 1 0 0.781334 1.038099 0 2.005766 0
35
+ Cd Cd2 1 0.50000342 0.49999920 0.00000135 1 0 0.790652 1.101749 0 2.062309 0
36
+ H H3 1 0.14325630 0.39054356 0.90538273 1 0 0.102304 0.094115 0 1.058916 0
37
+ H H4 1 0.85674567 0.60945688 0.09461659 1 0 0.102282 0.094068 0 1.058858 0
38
+ H H5 1 0.29934444 0.97978526 0.82096643 1 0 0.115313 0.128229 0 0.989872 0
39
+ H H6 1 0.70064920 0.02021648 0.17903220 1 0 0.115295 0.128176 0 0.98995 0
40
+ H H7 1 0.19204923 0.93474618 0.28259405 1 0 0.120051 0.13536 0 0.96923 0
41
+ H H8 1 0.80794975 0.06525314 0.71740609 1 0 0.12005 0.135369 0 0.969227 0
42
+ H H9 1 0.31692941 0.53581392 0.69960571 1 0 0.290635 0.391012 0 0.946305 0
43
+ H H10 1 0.68307615 0.46418528 0.30039683 1 0 0.290637 0.391034 0 0.946282 0
44
+ H H11 1 0.27789401 0.69914579 0.70003365 1 0 0.308987 0.418892 0 0.88686 0
45
+ H H12 1 0.72210838 0.30085346 0.29997024 1 0 0.308959 0.418854 0 0.886922 0
46
+ C C13 1 0.12414732 0.25085621 0.20791441 1 0 0.213988 0.594314 0 4.163015 0
47
+ C C14 1 0.87585489 0.74914306 0.79208540 1 0 0.213972 0.594344 0 4.163025 0
48
+ C C15 1 0.22193861 0.29762755 0.67800076 1 0 0.209057 0.58349 0 4.173185 0
49
+ C C16 1 0.77806015 0.70237294 0.32199888 1 0 0.209085 0.583508 0 4.173217 0
50
+ C C17 1 0.29167142 0.76574233 0.11214567 1 0 0.212784 0.588678 0 4.209581 0
51
+ C C18 1 0.70832568 0.23425819 0.88785312 1 0 0.212788 0.588649 0 4.209555 0
52
+ C C19 1 0.17122679 0.17105564 0.10430165 1 0 -0.01242 -0.024362 0 3.955242 0
53
+ C C20 1 0.82877220 0.82894368 0.89569849 1 0 -0.012421 -0.024412 0 3.955322 0
54
+ C C21 1 0.17902136 0.26399153 0.94720904 1 0 -0.076967 -0.098048 0 3.942758 0
55
+ C C22 1 0.82098014 0.73601125 0.05278931 1 0 -0.076959 -0.098007 0 3.942759 0
56
+ C C23 1 0.22325634 0.19644634 0.84453685 1 0 -0.022001 -0.049896 0 3.998524 0
57
+ C C24 1 0.77674241 0.80355415 0.15546279 1 0 -0.021976 -0.049852 0 3.998505 0
58
+ C C25 1 0.26376754 0.03340233 0.90026855 1 0 -0.062312 -0.077147 0 3.900929 0
59
+ C C26 1 0.73622638 0.96659823 0.09973158 1 0 -0.062315 -0.07713 0 3.901002 0
60
+ C C27 1 0.25386213 0.93957133 0.05727393 1 0 -0.017488 -0.050971 0 3.974375 0
61
+ C C28 1 0.74613502 0.06042918 0.94272588 1 0 -0.017531 -0.051004 0 3.974406 0
62
+ C C29 1 0.20412852 0.00810308 0.16018864 1 0 -0.052322 -0.065185 0 3.847735 0
63
+ C C30 1 0.79586858 0.99189743 0.83981015 1 0 -0.052271 -0.065132 0 3.847659 0
64
+ O O31 1 0.26895230 0.23439249 0.58622664 1 0 -0.300843 -0.493367 0 2.197451 0
65
+ O O32 1 0.73104669 0.76560683 0.41377349 1 0 -0.300813 -0.49334 0 2.197446 0
66
+ O O33 1 0.17067552 0.44824411 0.62974550 1 0 -0.332874 -0.617059 0 2.29666 0
67
+ O O34 1 0.82932641 0.55175633 0.37025281 1 0 -0.332904 -0.617074 0 2.29669 0
68
+ O O35 1 0.00985283 0.19996208 0.32898725 1 0 -0.304086 -0.521354 0 2.099898 0
69
+ O O36 1 0.99014796 0.80003605 0.67101219 1 0 -0.304089 -0.521349 0 2.099906 0
70
+ O O37 1 0.20805066 0.37898204 0.16168136 1 0 -0.344454 -0.616835 0 2.374455 0
71
+ O O38 1 0.79195718 0.62101364 0.83832146 1 0 -0.344444 -0.616877 0 2.374431 0
72
+ O O39 1 0.33111918 0.71678108 0.00822131 1 0 -0.330949 -0.576595 0 2.359839 0
73
+ O O40 1 0.66887820 0.28321826 0.99177899 1 0 -0.330972 -0.576599 0 2.359797 0
74
+ O O41 1 0.27902682 0.68136373 0.25556914 1 0 -0.323543 -0.550994 0 2.274681 0
75
+ O O42 1 0.72097193 0.31863676 0.74443051 1 0 -0.323528 -0.550968 0 2.27467 0
76
+ O O43 1 0.38518308 0.60093556 0.73130799 1 0 -0.569521 -0.781243 0 2.09442 0
77
+ O O44 1 0.61482064 0.39906484 0.26869423 1 0 -0.569497 -0.781237 0 2.094444 0
qmof_database/relaxed_structures/qmof-102b244.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnPH12C7NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.02421594
5
+ _cell_length_b 10.23940223
6
+ _cell_length_c 11.10671598
7
+ _cell_angle_alpha 107.44107939
8
+ _cell_angle_beta 89.99997754
9
+ _cell_angle_gamma 90.00015160
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnPH12C7NO5
12
+ _chemical_formula_sum 'Mn4 P4 H48 C28 N4 O20'
13
+ _cell_volume 979.10622924
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Mn Mn0 1 0.89932449 0.64204822 0.15579729 1 1.270645 4.783418 1.737721 4.648 1.107986 4.719816 2.262319 4.507 1.17454 4.760914 2.179309 4.571 0.615993 1.053119 4.680606 2.325652 4.447
45
+ Mn Mn1 1 0.60067508 0.14204742 0.15579756 1 1.270681 4.783411 1.737727 4.648 1.107968 4.719815 2.262375 4.507 1.174533 4.760915 2.179348 4.571 0.615997 1.053102 4.680608 2.325707 4.447
46
+ Mn Mn2 1 0.10067501 0.35795201 0.84420122 1 1.270696 4.78341 1.73769 4.648 1.108031 4.719811 2.262284 4.507 1.174573 4.760917 2.179291 4.571 0.615995 1.053161 4.680605 2.325615 4.447
47
+ Mn Mn3 1 0.39932331 0.85795281 0.84420185 1 1.270648 4.783406 1.73769 4.648 1.107993 4.719807 2.262303 4.507 1.174527 4.760906 2.179328 4.571 0.615989 1.053123 4.680596 2.325636 4.447
48
+ P P4 1 0.68885331 0.81598974 0.00418958 1 1.49856 0.018929 4.910866 0.014 1.345274 0.029541 5.406326 0.019 1.398079 0.023168 5.369151 0.016 0.354554 1.306617 0.035677 5.431928 0.022
49
+ P P5 1 0.81114574 0.31598946 0.00418904 1 1.498647 0.018928 4.91084 0.014 1.345345 0.029538 5.406301 0.019 1.398147 0.02316 5.369128 0.016 0.354582 1.306692 0.035675 5.431905 0.022
50
+ P P6 1 0.31114618 0.18401048 0.99581073 1 1.498706 0.018936 4.910742 0.014 1.345398 0.029539 5.406199 0.019 1.398199 0.023157 5.369025 0.016 0.354605 1.306741 0.035674 5.431805 0.022
51
+ P P7 1 0.18885265 0.68401076 0.99581127 1 1.498651 0.018931 4.910901 0.014 1.345341 0.029543 5.406378 0.019 1.398143 0.023168 5.3692 0.016 0.354598 1.306683 0.035677 5.431983 0.022
52
+ H H8 1 0.74303740 0.85651060 0.75955285 1 0.281261 -0.000436 0.881955 0.0 0.268127 -0.000418 0.937178 0.0 0.274935 -0.000459 0.932807 0.0 0.320896 0.263074 -0.000387 0.940542 0.0
53
+ H H9 1 0.75696141 0.35651121 0.75955256 1 0.281235 -0.000437 0.882009 0.0 0.268099 -0.000418 0.937235 0.0 0.274907 -0.000458 0.932865 0.0 0.320889 0.263046 -0.000387 0.940599 0.0
54
+ H H10 1 0.25696209 0.14348962 0.24044746 1 0.281224 -0.000438 0.882017 0.0 0.26809 -0.000418 0.93724 0.0 0.274897 -0.000458 0.932871 0.0 0.320885 0.263037 -0.000387 0.940605 0.0
55
+ H H11 1 0.24303698 0.64348901 0.24044775 1 0.281239 -0.000438 0.881975 0.0 0.268111 -0.000418 0.937197 0.0 0.274918 -0.000458 0.932828 0.0 0.320885 0.263057 -0.000387 0.940561 0.0
56
+ H H12 1 0.95199178 0.84855690 0.96491275 1 0.138608 -0.000711 0.962146 0.0 0.148248 -0.000596 1.026235 0.0 0.150991 -0.000698 1.025496 0.0 0.122595 0.145395 -0.000534 1.028223 0.0
57
+ H H13 1 0.54800801 0.34855700 0.96491329 1 0.138607 -0.000728 0.962152 0.0 0.148243 -0.000596 1.02625 0.0 0.150985 -0.0007 1.025512 0.0 0.122594 0.14539 -0.000534 1.028239 0.0
58
+ H H14 1 0.04800771 0.15144434 0.03508694 1 0.138597 -0.000703 0.962166 0.0 0.14821 -0.000596 1.026286 0.0 0.150951 -0.000698 1.025546 0.0 0.122586 0.145358 -0.000534 1.028273 0.0
59
+ H H15 1 0.45199148 0.65144322 0.03508702 1 0.138604 -0.000712 0.962164 0.0 0.148222 -0.000596 1.026279 0.0 0.150963 -0.000699 1.025536 0.0 0.122596 0.145369 -0.000534 1.028264 0.0
60
+ H H16 1 0.83985705 0.99290662 0.96548440 1 0.140407 -0.000556 0.977377 0.0 0.149913 -0.000346 1.039864 0.0 0.152682 -0.000473 1.039343 0.0 0.122234 0.147822 -0.000167 1.040329 0.0
61
+ H H17 1 0.66014318 0.49290596 0.96548470 1 0.140417 -0.000576 0.977375 0.0 0.149919 -0.000345 1.039875 0.0 0.152688 -0.000473 1.039353 0.0 0.12224 0.147827 -0.000166 1.040338 0.0
62
+ H H18 1 0.16014245 0.00709463 0.03451619 1 0.140404 -0.000551 0.977357 0.0 0.149902 -0.000345 1.039857 0.0 0.152671 -0.000472 1.039335 0.0 0.122234 0.14781 -0.000166 1.04032 0.0
63
+ H H19 1 0.33985632 0.50709323 0.03451442 1 0.140387 -0.000561 0.977385 0.0 0.149926 -0.000345 1.039837 0.0 0.152696 -0.000473 1.039315 0.0 0.122229 0.147833 -0.000167 1.040304 0.0
64
+ H H20 1 0.98559115 0.66573892 0.76872956 1 0.100594 -0.000661 0.929671 0.0 0.11476 -0.000723 0.988807 0.0 0.116203 -0.00076 0.988639 0.0 0.118589 0.113659 -0.000688 0.988973 0.0
65
+ H H21 1 0.51440708 0.16573893 0.76873009 1 0.100556 -0.000646 0.929691 0.0 0.114726 -0.000724 0.98883 0.0 0.116168 -0.00076 0.988662 0.0 0.118573 0.113625 -0.000688 0.988995 0.0
66
+ H H22 1 0.01440835 0.33426130 0.23126985 1 0.100563 -0.000651 0.929678 0.0 0.114742 -0.000724 0.988813 0.0 0.116183 -0.00076 0.988646 0.0 0.118585 0.113642 -0.000688 0.988979 0.0
67
+ H H23 1 0.48559574 0.83425720 0.23126909 1 0.100545 -0.000654 0.929649 0.0 0.11473 -0.000724 0.988788 0.0 0.116174 -0.00076 0.988619 0.0 0.118563 0.113621 -0.000688 0.988964 0.0
68
+ H H24 1 0.79225907 0.63337945 0.76955679 1 0.089039 -0.000353 0.925983 0.0 0.10452 -0.000318 0.984555 0.0 0.105775 -0.000384 0.984166 0.0 0.117154 0.103413 -0.000237 0.985157 0.0
69
+ H H25 1 0.70773906 0.13337994 0.76955739 1 0.08904 -0.000341 0.926003 0.0 0.104517 -0.000318 0.984581 0.0 0.105772 -0.000384 0.984192 0.0 0.117163 0.103411 -0.000237 0.985183 0.0
70
+ H H26 1 0.20774043 0.36662077 0.23044262 1 0.089012 -0.000338 0.925999 0.0 0.1045 -0.000318 0.984579 0.0 0.105755 -0.000383 0.984191 0.0 0.117149 0.103393 -0.000237 0.985182 0.0
71
+ H H27 1 0.29226597 0.86661926 0.23044083 1 0.089066 -0.000341 0.925987 0.0 0.104553 -0.000318 0.984575 0.0 0.105808 -0.000383 0.984185 0.0 0.117186 0.103448 -0.000237 0.985169 0.0
72
+ H H28 1 0.89233970 0.54125078 0.55280936 1 0.092886 -0.00017 0.952309 0.0 0.108909 -0.000155 1.013687 0.0 0.109971 -0.000167 1.013962 0.0 0.100496 0.108109 -0.000134 1.01337 0.0
73
+ H H29 1 0.60765937 0.04125102 0.55280992 1 0.092903 -0.000179 0.952297 0.0 0.108915 -0.000155 1.01367 0.0 0.109977 -0.000167 1.013948 0.0 0.100504 0.108128 -0.000134 1.013337 0.0
74
+ H H30 1 0.10766090 0.45874944 0.44719005 1 0.09288 -0.000162 0.952317 0.0 0.108909 -0.000155 1.013681 0.0 0.10997 -0.000167 1.013958 0.0 0.100492 0.108109 -0.000134 1.013364 0.0
75
+ H H31 1 0.39234123 0.95874818 0.44718830 1 0.092901 -0.000164 0.952301 0.0 0.10892 -0.000155 1.013681 0.0 0.109982 -0.000167 1.013955 0.0 0.100498 0.108119 -0.000134 1.013366 0.0
76
+ H H32 1 0.76189643 0.67243643 0.55983293 1 0.082481 -0.000194 0.947392 0.0 0.097835 -0.000179 1.0119 0.0 0.098677 -0.000203 1.012642 0.0 0.09742 0.097025 -0.00015 1.011609 0.0
77
+ H H33 1 0.73810192 0.17243699 0.55983355 1 0.082498 -0.000199 0.947402 0.0 0.097848 -0.000179 1.011902 0.0 0.09869 -0.000203 1.012643 0.0 0.097429 0.097037 -0.00015 1.011612 0.0
78
+ H H34 1 0.23810196 0.32756379 0.44016647 1 0.082495 -0.000183 0.947393 0.0 0.097849 -0.00018 1.011894 0.0 0.098691 -0.000203 1.012636 0.0 0.097428 0.097039 -0.00015 1.011601 0.0
79
+ H H35 1 0.26189868 0.82756221 0.44016468 1 0.082521 -0.000185 0.947385 0.0 0.097881 -0.000179 1.011879 0.0 0.098722 -0.000202 1.01262 0.0 0.09744 0.09707 -0.00015 1.011587 0.0
80
+ H H36 1 0.09972593 0.70827431 0.56562297 1 0.084684 -7.2e-05 0.930516 0.0 0.09398 -2.2e-05 0.993274 0.0 0.09656 -0.000127 0.991674 0.0 0.102076 0.092643 8.8e-05 0.993629 0.001
81
+ H H37 1 0.40027207 0.20827425 0.56562336 1 0.084683 -7e-05 0.930504 0.0 0.093997 -2.2e-05 0.993259 0.0 0.096577 -0.000128 0.99166 0.0 0.102077 0.09266 8.8e-05 0.993617 0.001
82
+ H H38 1 0.90027245 0.29172693 0.43437582 1 0.084687 -7.3e-05 0.930487 0.0 0.093999 -2.2e-05 0.99325 0.0 0.096581 -0.000128 0.99165 0.0 0.102091 0.092663 8.8e-05 0.993609 0.001
83
+ H H39 1 0.59972742 0.79172495 0.43437667 1 0.084663 -6.5e-05 0.930534 0.0 0.093988 -2.2e-05 0.993282 0.0 0.096569 -0.000127 0.991683 0.0 0.102065 0.09265 8.8e-05 0.993639 0.001
84
+ H H40 1 0.85273571 0.91549849 0.57158042 1 0.086838 -0.000131 0.939786 0.0 0.098911 -6.2e-05 1.010622 0.0 0.100831 -0.000112 1.009535 0.0 0.097851 0.097744 1e-06 1.010765 0.0
85
+ H H41 1 0.64726337 0.41549985 0.57158128 1 0.086781 -0.000137 0.939841 0.0 0.098871 -6.2e-05 1.010657 0.0 0.100788 -0.000113 1.009574 0.0 0.097837 0.097704 1e-06 1.010799 0.0
86
+ H H42 1 0.14726268 0.08450173 0.42841899 1 0.086807 -0.000116 0.939812 0.0 0.098903 -6.2e-05 1.010621 0.0 0.100822 -0.000112 1.009535 0.0 0.097845 0.097736 1e-06 1.010762 0.0
87
+ H H43 1 0.35273613 0.58450140 0.42842021 1 0.086767 -0.00013 0.939829 0.0 0.098875 -6.2e-05 1.010626 0.0 0.100794 -0.000112 1.009539 0.0 0.097828 0.097708 1e-06 1.010767 0.0
88
+ H H44 1 0.04586898 0.94979696 0.57802686 1 0.087916 -0.000156 0.928529 0.0 0.107151 -0.000168 0.986042 0.0 0.107606 -0.000174 0.987081 0.0 0.10283 0.106636 -0.000125 0.985714 0.0
89
+ H H45 1 0.45412974 0.44979702 0.57802727 1 0.087887 -0.000156 0.928557 0.0 0.107145 -0.000168 0.986044 0.0 0.107609 -0.000174 0.987071 0.0 0.102824 0.10663 -0.000125 0.985716 0.0
90
+ H H46 1 0.95412940 0.05020429 0.42197283 1 0.0879 -0.000126 0.928591 0.0 0.107169 -0.000168 0.986063 0.0 0.107623 -0.000173 0.987105 0.0 0.102835 0.106654 -0.000125 0.985736 0.0
91
+ H H47 1 0.54586865 0.55020320 0.42197394 1 0.08791 -0.000143 0.928525 0.0 0.107147 -0.000169 0.98604 0.0 0.107602 -0.000173 0.987079 0.0 0.102824 0.106632 -0.000125 0.985714 0.0
92
+ H H48 1 0.93518470 0.03055955 0.79320862 1 0.097584 -0.000559 0.937744 0.0 0.112088 -0.000421 0.995802 0.0 0.113808 -0.000496 0.995207 0.0 0.116325 0.110769 -0.000278 0.996338 0.0
93
+ H H49 1 0.56481533 0.53055954 0.79320912 1 0.097574 -0.000557 0.937741 0.0 0.11208 -0.000421 0.995795 0.0 0.1138 -0.000495 0.995198 0.0 0.116321 0.110761 -0.000278 0.996329 0.0
94
+ H H50 1 0.06481590 0.96944067 0.20679169 1 0.097589 -0.00054 0.937687 0.0 0.112102 -0.000421 0.995743 0.0 0.113822 -0.000495 0.995148 0.0 0.116329 0.110783 -0.000278 0.996277 0.0
95
+ H H51 1 0.43518417 0.46943864 0.20679242 1 0.097577 -0.000537 0.937739 0.0 0.112091 -0.000421 0.99581 0.0 0.113811 -0.000495 0.995215 0.0 0.116317 0.110773 -0.000278 0.996346 0.0
96
+ H H52 1 0.06838383 0.89887666 0.78202154 1 0.089252 0.000492 0.913698 0.0 0.104984 0.001349 0.974723 0.0 0.106037 0.000988 0.974198 0.0 0.120118 0.103754 0.001587 0.976124 0.0
97
+ H H53 1 0.43161575 0.39887770 0.78202222 1 0.08925 0.000515 0.913689 0.0 0.104963 0.001349 0.974739 0.0 0.106016 0.000989 0.974213 0.0 0.120125 0.103732 0.001587 0.976138 0.0
98
+ H H54 1 0.93161677 0.10112254 0.21797758 1 0.089241 0.000518 0.91371 0.0 0.104988 0.001348 0.974729 0.0 0.10604 0.000989 0.974204 0.0 0.12012 0.103756 0.001586 0.976134 0.0
99
+ H H55 1 0.56838486 0.60112253 0.21797899 1 0.089262 0.000537 0.913686 0.0 0.104965 0.001348 0.974775 0.0 0.106016 0.00099 0.974251 0.0 0.120117 0.103736 0.001587 0.976175 0.0
100
+ C C56 1 0.84687689 0.88062762 0.93314795 1 -0.360196 0.000951 3.506298 0.002 -0.398227 0.001661 3.747621 0.002 -0.404489 0.000924 3.754302 0.002 -0.076431 -0.392896 0.00226 3.743316 0.003
101
+ C C57 1 0.65312302 0.38062695 0.93314735 1 -0.360233 0.001016 3.506299 0.002 -0.398271 0.001657 3.747638 0.002 -0.404533 0.000929 3.754319 0.002 -0.07645 -0.392939 0.00226 3.743333 0.003
102
+ C C58 1 0.15312261 0.11937260 0.06685326 1 -0.360223 0.000931 3.506293 0.002 -0.39824 0.001659 3.747647 0.002 -0.404497 0.000928 3.754322 0.002 -0.076428 -0.392906 0.00226 3.743342 0.003
103
+ C C59 1 0.34687648 0.61937122 0.06685240 1 -0.360182 0.000961 3.506358 0.002 -0.398205 0.001658 3.747634 0.002 -0.404462 0.000928 3.754309 0.002 -0.076431 -0.392874 0.00226 3.743331 0.003
104
+ C C60 1 0.87758956 0.68799231 0.73366771 1 0.000581 -5.8e-05 3.509887 0.0 -0.05653 5e-05 3.763731 0.0 -0.053266 -0.000114 3.773916 0.0 -0.059062 -0.058562 0.000244 3.756919 0.001
105
+ C C61 1 0.62240875 0.18799156 0.73366709 1 0.000643 -0.000101 3.509888 0.0 -0.056475 4.8e-05 3.763723 0.0 -0.053211 -0.000111 3.773907 0.0 -0.059038 -0.058508 0.000244 3.756918 0.001
106
+ C C62 1 0.12240993 0.31200894 0.26633289 1 0.000704 -9.7e-05 3.509832 0.0 -0.056449 5.3e-05 3.763723 0.0 -0.053185 -0.000117 3.773907 0.0 -0.05902 -0.058481 0.000244 3.756916 0.001
107
+ C C63 1 0.37759407 0.81200661 0.26633265 1 0.000604 -8.4e-05 3.509905 0.0 -0.05657 5e-05 3.76385 0.0 -0.053309 -0.000115 3.774033 0.0 -0.059102 -0.058598 0.000244 3.757043 0.001
108
+ C C64 1 0.87279245 0.65167699 0.59066495 1 -0.144386 0.000105 3.651653 0.0 -0.190941 0.000395 3.907146 0.001 -0.191501 0.000231 3.919583 0.0 -0.160933 -0.190349 0.000597 3.898789 0.001
109
+ C C65 1 0.62720693 0.15167728 0.59066462 1 -0.144474 0.000127 3.651674 0.0 -0.190977 0.000396 3.907159 0.001 -0.191538 0.000227 3.919596 0.0 -0.16096 -0.190393 0.000596 3.898801 0.001
110
+ C C66 1 0.12720704 0.34832323 0.40933536 1 -0.144455 7.9e-05 3.651672 0.0 -0.190974 0.000395 3.907179 0.001 -0.191535 0.000232 3.919617 0.0 -0.160953 -0.190381 0.000596 3.898822 0.001
111
+ C C67 1 0.37279478 0.84832192 0.40933451 1 -0.144491 8.7e-05 3.651678 0.0 -0.191012 0.000396 3.907184 0.001 -0.191569 0.000228 3.919617 0.0 -0.160951 -0.190417 0.000596 3.898822 0.001
112
+ C C68 1 0.98756045 0.73416944 0.54107041 1 -0.126569 -0.001212 3.650941 -0.001 -0.13035 -0.000477 3.896482 0.0 -0.13604 -0.000781 3.909259 -0.001 -0.093701 -0.126715 -0.000136 3.88792 0.0
113
+ C C69 1 0.51243809 0.23416945 0.54107094 1 -0.126517 -0.00123 3.650844 -0.001 -0.130389 -0.000478 3.896528 0.0 -0.136078 -0.000776 3.9093 -0.001 -0.093711 -0.126755 -0.000136 3.887973 0.0
114
+ C C70 1 0.01243904 0.26583180 0.45892929 1 -0.126498 -0.001191 3.650812 -0.001 -0.130364 -0.00048 3.896508 0.0 -0.136054 -0.000787 3.90928 -0.001 -0.093712 -0.12673 -0.000136 3.887952 0.0
115
+ C C71 1 0.48756140 0.76583179 0.45892876 1 -0.126529 -0.001217 3.650888 -0.001 -0.130383 -0.000481 3.896547 0.0 -0.136072 -0.000781 3.909319 -0.001 -0.093704 -0.126744 -0.000136 3.887985 0.0
116
+ C C72 1 0.95979537 0.88734941 0.60417747 1 -0.138673 0.000129 3.658712 0.0 -0.188031 0.000409 3.921142 0.001 -0.188326 0.000226 3.933214 0.0 -0.159704 -0.187973 0.000624 3.913317 0.001
117
+ C C73 1 0.54020360 0.38734846 0.60417682 1 -0.138613 0.000157 3.658701 0.0 -0.187981 0.000408 3.921157 0.001 -0.188283 0.000227 3.933231 0.0 -0.159681 -0.187924 0.000624 3.913333 0.001
118
+ C C74 1 0.04020301 0.11265286 0.39582341 1 -0.138664 8e-05 3.658682 0.0 -0.188047 0.000409 3.921175 0.001 -0.188343 0.000221 3.933248 0.0 -0.159696 -0.18799 0.000624 3.913351 0.001
119
+ C C75 1 0.45979589 0.61265074 0.39582320 1 -0.138586 0.000125 3.658647 0.0 -0.187942 0.000411 3.921127 0.001 -0.188241 0.000224 3.933201 0.0 -0.159667 -0.187885 0.000624 3.913303 0.001
120
+ C C76 1 0.96062427 0.92212930 0.74704089 1 0.002864 0.000436 3.493483 0.0 -0.052097 0.000959 3.745584 0.001 -0.048895 0.000697 3.75578 0.001 -0.056039 -0.054157 0.001239 3.739128 0.001
121
+ C C77 1 0.53937585 0.42212937 0.74704053 1 0.002889 0.000387 3.493464 0.0 -0.052056 0.000959 3.745561 0.001 -0.048853 0.000694 3.755758 0.001 -0.056028 -0.054115 0.001239 3.739103 0.001
122
+ C C78 1 0.03937522 0.07787195 0.25295970 1 0.002874 0.00037 3.493429 0.0 -0.052107 0.000961 3.74555 0.001 -0.048905 0.000696 3.755746 0.001 -0.056047 -0.054166 0.001239 3.739097 0.001
123
+ C C79 1 0.46062476 0.57786880 0.25295831 1 0.002851 0.00033 3.493466 0.0 -0.05214 0.000962 3.745662 0.001 -0.048937 0.000694 3.755858 0.001 -0.056019 -0.054201 0.001239 3.739209 0.001
124
+ C C80 1 0.97742326 0.69634944 0.39801243 1 0.668092 0.006624 3.830138 0.005 0.624008 0.011741 4.121004 0.009 0.65737 0.009347 4.116308 0.007 0.215605 0.600719 0.014152 4.12303 0.01
125
+ C C81 1 0.52257635 0.19634947 0.39801206 1 0.668001 0.006601 3.830106 0.005 0.623899 0.011743 4.121026 0.009 0.657264 0.009346 4.116328 0.007 0.215535 0.600611 0.014152 4.123052 0.01
126
+ C C82 1 0.02257623 0.30365078 0.60198698 1 0.668047 0.006626 3.830058 0.005 0.623949 0.011743 4.120981 0.009 0.657311 0.00935 4.116284 0.007 0.215559 0.60066 0.014153 4.123007 0.01
127
+ C C83 1 0.47742426 0.80365075 0.60198735 1 0.668142 0.006643 3.830065 0.005 0.624047 0.01174 4.120978 0.009 0.657408 0.009351 4.116281 0.007 0.215601 0.600756 0.014152 4.123006 0.01
128
+ N N84 1 0.84793291 0.83835369 0.79204505 1 -0.053324 -0.000152 3.36733 0.0 0.029351 9.2e-05 3.573205 0.0 0.017826 -4.9e-05 3.592563 0.0 -0.343579 0.037112 0.000278 3.560102 0.0
129
+ N N85 1 0.65206583 0.33835404 0.79204473 1 -0.053286 -0.000131 3.367358 0.0 0.029396 9.3e-05 3.573228 0.0 0.01787 -4.8e-05 3.592588 0.0 -0.343572 0.037157 0.000278 3.560124 0.0
130
+ N N86 1 0.15206659 0.16164653 0.20795526 1 -0.053294 -0.000114 3.367381 0.0 0.029396 9e-05 3.573259 0.0 0.017872 -4.9e-05 3.592618 0.0 -0.343573 0.037158 0.000278 3.560157 0.0
131
+ N N87 1 0.34793366 0.66164516 0.20795440 1 -0.053287 -0.000123 3.36739 0.0 0.029414 9.2e-05 3.573288 0.0 0.01789 -5e-05 3.592647 0.0 -0.343556 0.037177 0.000278 3.560178 0.0
132
+ O O88 1 0.73848292 0.69688108 0.05143025 1 -0.88724 0.049598 2.021222 0.033 -0.797346 0.059918 2.326922 0.037 -0.831086 0.052699 2.299328 0.031 -0.380076 -0.771252 0.066522 2.347391 0.043
133
+ O O89 1 0.76151464 0.19688067 0.05142879 1 -0.887299 0.049597 2.021239 0.033 -0.79738 0.059921 2.32694 0.037 -0.831124 0.052703 2.299351 0.031 -0.380085 -0.771285 0.066524 2.34741 0.043
134
+ O O90 1 0.26151547 0.30311915 0.94857096 1 -0.887324 0.049601 2.021202 0.033 -0.797426 0.05992 2.326925 0.037 -0.831166 0.052702 2.299333 0.031 -0.380092 -0.771331 0.066523 2.347394 0.043
135
+ O O91 1 0.23848596 0.80311955 0.94857152 1 -0.887285 0.049604 2.021195 0.033 -0.797387 0.059919 2.326909 0.037 -0.831125 0.052699 2.299317 0.031 -0.380094 -0.771292 0.066524 2.347378 0.043
136
+ O O92 1 0.63595248 0.93865227 0.11245357 1 -0.88756 0.048155 2.005955 0.029 -0.799825 0.059875 2.312231 0.034 -0.833405 0.052422 2.282888 0.028 -0.377538 -0.773454 0.066249 2.332155 0.039
137
+ O O93 1 0.86404800 0.43865109 0.11245186 1 -0.887574 0.048147 2.005994 0.029 -0.799837 0.059875 2.312254 0.034 -0.833413 0.052425 2.28291 0.028 -0.377557 -0.773467 0.066247 2.33218 0.039
138
+ O O94 1 0.36404813 0.06134898 0.88754793 1 -0.887583 0.04815 2.005971 0.029 -0.799857 0.059878 2.312247 0.034 -0.833427 0.05243 2.282896 0.028 -0.377572 -0.773486 0.066249 2.332173 0.039
139
+ O O95 1 0.13595150 0.56134811 0.88754817 1 -0.887616 0.048151 2.006028 0.029 -0.79986 0.059879 2.312289 0.034 -0.833439 0.052429 2.282953 0.028 -0.377556 -0.773491 0.066251 2.332216 0.039
140
+ O O96 1 0.57530521 0.76494972 0.89716772 1 -0.900496 0.048937 2.040074 0.03 -0.812557 0.057979 2.342623 0.033 -0.846219 0.050986 2.316167 0.027 -0.382466 -0.786276 0.065135 2.361426 0.04
141
+ O O97 1 0.92469437 0.26494869 0.89716783 1 -0.900529 0.048931 2.040046 0.03 -0.812586 0.05798 2.342604 0.033 -0.846239 0.050985 2.316135 0.027 -0.38247 -0.786305 0.065135 2.361407 0.04
142
+ O O98 1 0.42469429 0.23505153 0.10283287 1 -0.900567 0.048935 2.040081 0.03 -0.81259 0.057981 2.342626 0.033 -0.846242 0.050983 2.316151 0.027 -0.382484 -0.786308 0.065136 2.36143 0.04
143
+ O O99 1 0.07530513 0.73505051 0.10283220 1 -0.900515 0.048939 2.040113 0.03 -0.812569 0.057979 2.342668 0.033 -0.846225 0.050985 2.3162 0.027 -0.382466 -0.786289 0.065136 2.361471 0.04
144
+ O O100 1 0.08051312 0.62721501 0.33008856 1 -0.655451 0.012585 1.964643 0.008 -0.599676 0.020191 2.200089 0.015 -0.626357 0.017548 2.191195 0.013 -0.31264 -0.579387 0.02273 2.204592 0.017
145
+ O O101 1 0.41948586 0.12721499 0.33008895 1 -0.655398 0.012597 1.964633 0.008 -0.599568 0.020191 2.200034 0.015 -0.626253 0.017544 2.191141 0.013 -0.3126 -0.579279 0.022729 2.204535 0.017
146
+ O O102 1 0.91948527 0.37278522 0.66991085 1 -0.655451 0.012589 1.964606 0.008 -0.599628 0.020193 2.200023 0.015 -0.626308 0.017547 2.191129 0.013 -0.312623 -0.579339 0.02273 2.204524 0.017
147
+ O O103 1 0.58051363 0.87278626 0.66991164 1 -0.655493 0.012577 1.964631 0.008 -0.599667 0.020193 2.200038 0.015 -0.626344 0.017548 2.191141 0.013 -0.312626 -0.579377 0.022729 2.204542 0.017
148
+ O O104 1 0.86087137 0.73314126 0.34997231 1 -0.658378 0.035063 1.941304 0.022 -0.590457 0.039909 2.193423 0.022 -0.622298 0.034843 2.178664 0.018 -0.322568 -0.566582 0.044848 2.202667 0.026
149
+ O O105 1 0.63912837 0.23314260 0.34997227 1 -0.658362 0.035067 1.941325 0.022 -0.590418 0.039908 2.193443 0.022 -0.622263 0.034845 2.178682 0.018 -0.322529 -0.566539 0.044847 2.202679 0.026
150
+ O O106 1 0.13912812 0.26685794 0.65002771 1 -0.658356 0.03506 1.941235 0.022 -0.590442 0.039908 2.193375 0.022 -0.622281 0.034848 2.178615 0.018 -0.322537 -0.566562 0.044847 2.202609 0.026
151
+ O O107 1 0.36087224 0.76685864 0.65002742 1 -0.658392 0.035057 1.941276 0.022 -0.590488 0.039908 2.19343 0.022 -0.622327 0.034842 2.17867 0.018 -0.322578 -0.566615 0.044848 2.202682 0.026
qmof_database/relaxed_structures/qmof-158ec44.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH7C3N(ClO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.95227425
5
+ _cell_length_b 7.58549936
6
+ _cell_length_c 12.76916059
7
+ _cell_angle_alpha 90.00009810
8
+ _cell_angle_beta 90.00047365
9
+ _cell_angle_gamma 90.00030434
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH7C3N(ClO)2
12
+ _chemical_formula_sum 'Zn4 H28 C12 N4 Cl8 O8'
13
+ _cell_volume 673.40047832
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.60406472 0.45732972 0.27195602 1 0 0.99273 0 1.943645 0 0 0.841476 0 2.398624 0 0 0.88835 0 2.343782 0 0 0.529701 0.80836 0 2.436418 0
49
+ Zn Zn1 1 0.39593056 0.95732333 0.72804373 1 0 0.992717 0 1.943707 0 0 0.841441 0 2.398695 0 0 0.888315 0 2.343857 0 0 0.529676 0.808326 0 2.436479 0
50
+ Zn Zn2 1 0.10406253 0.45732843 0.22804677 1 0 0.992716 0 1.943672 0 0 0.841442 0 2.398666 0 0 0.888316 0 2.343822 0 0 0.529676 0.808326 0 2.436454 0
51
+ Zn Zn3 1 0.89593419 0.95732199 0.77195298 1 0 0.99263 0 1.943709 0 0 0.841363 0 2.398686 0 0 0.888235 0 2.343849 0 0 0.529629 0.808247 0 2.436474 0
52
+ H H4 1 0.44235886 0.48898621 0.57014286 1 0 0.336925 0 0.833808 0 0 0.31678 0 0.89742 0 0 0.32383 0 0.891659 0 0 0.308816 0.311711 0 0.901664 0
53
+ H H5 1 0.55764380 0.98898370 0.42985615 1 0 0.336917 0 0.833824 0 0 0.316779 0 0.897438 0 0 0.323828 0 0.891676 0 0 0.308814 0.311707 0 0.901684 0
54
+ H H6 1 0.94235195 0.48898006 0.92985673 1 0 0.336922 0 0.8338 0 0 0.316794 0 0.897406 0 0 0.323844 0 0.891642 0 0 0.308823 0.31172 0 0.901655 0
55
+ H H7 1 0.05764782 0.98897930 0.07014305 1 0 0.336939 0 0.833828 0 0 0.316823 0 0.897403 0 0 0.323874 0 0.89164 0 0 0.308814 0.311747 0 0.901653 0
56
+ H H8 1 0.29774774 0.66566112 0.57651736 1 0 0.330624 0 0.870149 0 0 0.311629 0 0.931633 0 0 0.318344 0 0.927157 0 0 0.305946 0.306827 0 0.934955 0
57
+ H H9 1 0.70225449 0.16566053 0.42348054 1 0 0.330634 0 0.870131 0 0 0.311653 0 0.931602 0 0 0.318368 0 0.927124 0 0 0.305959 0.306847 0 0.934926 0
58
+ H H10 1 0.79774937 0.66565890 0.92348411 1 0 0.33061 0 0.870153 0 0 0.311641 0 0.9316 0 0 0.318357 0 0.927122 0 0 0.305955 0.306834 0 0.934927 0
59
+ H H11 1 0.20225143 0.16565879 0.07651770 1 0 0.330636 0 0.870145 0 0 0.311655 0 0.931605 0 0 0.31837 0 0.927126 0 0 0.305953 0.306845 0 0.934933 0
60
+ H H12 1 0.30183012 0.54561086 0.46766990 1 0 0.333593 0 0.875227 0 0 0.310047 0 0.944884 0 0 0.318075 0 0.938121 0 0 0.296954 0.304295 0 0.949773 0
61
+ H H13 1 0.69817286 0.04561057 0.53232866 1 0 0.33361 0 0.875216 0 0 0.310073 0 0.944864 0 0 0.318101 0 0.938102 0 0 0.29695 0.304317 0 0.949755 0
62
+ H H14 1 0.80182720 0.54561013 0.03232917 1 0 0.33359 0 0.875196 0 0 0.310058 0 0.94485 0 0 0.318086 0 0.938085 0 0 0.296972 0.304302 0 0.949744 0
63
+ H H15 1 0.19817578 0.04560867 0.96767175 1 0 0.3336 0 0.875232 0 0 0.310058 0 0.944889 0 0 0.318088 0 0.938123 0 0 0.296945 0.304298 0 0.949785 0
64
+ H H16 1 0.85385003 0.38130682 0.60148643 1 0 0.134317 0 0.941054 0 0 0.144064 0 1.005357 0 0 0.14671 0 1.004513 0 0 0.096163 0.142151 0 1.006049 0
65
+ H H17 1 0.14614769 0.88130878 0.39851404 1 0 0.134346 0 0.941056 0 0 0.14409 0 1.00535 0 0 0.146739 0 1.004505 0 0 0.096174 0.142178 0 1.006041 0
66
+ H H18 1 0.35384326 0.38131526 0.89851580 1 0 0.134301 0 0.941203 0 0 0.144059 0 1.005475 0 0 0.146714 0 1.004629 0 0 0.096176 0.142147 0 1.006165 0
67
+ H H19 1 0.64615446 0.88131616 0.10148623 1 0 0.134346 0 0.941268 0 0 0.144104 0 1.005519 0 0 0.14676 0 1.004673 0 0 0.096186 0.142191 0 1.00621 0
68
+ H H20 1 0.91831581 0.60270965 0.58874034 1 0 0.122236 0 0.944454 0 0 0.135023 0 1.005739 0 0 0.137227 0 1.005405 0 0 0.094784 0.133392 0 1.006136 0
69
+ H H21 1 0.08169182 0.10271389 0.41125671 1 0 0.1222 0 0.944528 0 0 0.134992 0 1.005782 0 0 0.1372 0 1.005447 0 0 0.094783 0.133361 0 1.00618 0
70
+ H H22 1 0.41830636 0.60271417 0.91126317 1 0 0.1222 0 0.944592 0 0 0.134977 0 1.005858 0 0 0.137188 0 1.005523 0 0 0.094785 0.133345 0 1.006257 0
71
+ H H23 1 0.58169552 0.10271200 0.08873858 1 0 0.122222 0 0.944592 0 0 0.135011 0 1.005832 0 0 0.137226 0 1.005496 0 0 0.0948 0.133381 0 1.006231 0
72
+ H H24 1 0.17091448 0.41687311 0.67647184 1 0 0.080053 0 0.953607 0 0 0.090824 0 1.021993 0 0 0.091882 0 1.022013 0 0 0.095232 0.089967 0 1.022106 0
73
+ H H25 1 0.82908920 0.91687821 0.32352788 1 0 0.079983 0 0.953634 0 0 0.090838 0 1.021969 0 0 0.0919 0 1.021991 0 0 0.095247 0.089983 0 1.022081 0
74
+ H H26 1 0.67089875 0.41688511 0.82352882 1 0 0.07996 0 0.953695 0 0 0.090888 0 1.022 0 0 0.091952 0 1.022022 0 0 0.095241 0.090028 0 1.02212 0
75
+ H H27 1 0.32909773 0.91688336 0.17647324 1 0 0.079958 0 0.953605 0 0 0.090929 0 1.02192 0 0 0.091994 0 1.021941 0 0 0.095248 0.090067 0 1.022042 0
76
+ H H28 1 0.19395174 0.28634106 0.56300939 1 0 0.065416 0 0.943225 0 0 0.080001 0 1.00819 0 0 0.080053 0 1.008991 0 0 0.101519 0.079808 0 1.007813 0
77
+ H H29 1 0.80604831 0.78633978 0.43698628 1 0 0.065427 0 0.943199 0 0 0.080011 0 1.008203 0 0 0.080067 0 1.009007 0 0 0.101533 0.07982 0 1.007824 0
78
+ H H30 1 0.69394350 0.28634020 0.93698419 1 0 0.065439 0 0.943169 0 0 0.080034 0 1.008187 0 0 0.080094 0 1.008989 0 0 0.101536 0.079845 0 1.007805 0
79
+ H H31 1 0.30605511 0.78634064 0.06301696 1 0 0.065406 0 0.943144 0 0 0.080019 0 1.008173 0 0 0.080079 0 1.008974 0 0 0.10154 0.079829 0 1.00779 0
80
+ C C32 1 0.91390855 0.46372451 0.44382471 1 0 0.727568 0 3.794282 0 0 0.675316 0 4.092175 0 0 0.710581 0 4.084182 0 0 0.216906 0.651254 0 4.096833 0
81
+ C C33 1 0.08609396 0.96371741 0.55617349 1 0 0.727693 0 3.79426 0 0 0.675373 0 4.092236 0 0 0.710636 0 4.084263 0 0 0.216929 0.651315 0 4.096886 0
82
+ C C34 1 0.41391092 0.46372667 0.05617948 1 0 0.727821 0 3.794055 0 0 0.675491 0 4.092042 0 0 0.71076 0 4.084044 0 0 0.217009 0.651434 0 4.096704 0
83
+ C C35 1 0.58608727 0.96371921 0.94382342 1 0 0.727795 0 3.794038 0 0 0.675433 0 4.092049 0 0 0.710696 0 4.084077 0 0 0.216944 0.651379 0 4.096702 0
84
+ C C36 1 0.95404452 0.46939218 0.56035008 1 0 -0.31289 0 3.642302 0 0 -0.344837 0 3.885449 0 0 -0.35243 0 3.892959 0 0 -0.172996 -0.339549 0 3.880216 0
85
+ C C37 1 0.04595370 0.96939244 0.43964890 1 0 -0.312958 0 3.642369 0 0 -0.344835 0 3.885574 0 0 -0.352436 0 3.893103 0 0 -0.173015 -0.339548 0 3.880343 0
86
+ C C38 1 0.45403982 0.46939546 0.93965189 1 0 -0.312956 0 3.642347 0 0 -0.344765 0 3.885514 0 0 -0.352376 0 3.893059 0 0 -0.17304 -0.339478 0 3.880283 0
87
+ C C39 1 0.54595984 0.96939311 0.06035023 1 0 -0.313125 0 3.642472 0 0 -0.344914 0 3.885668 0 0 -0.352534 0 3.893223 0 0 -0.173085 -0.339628 0 3.88044 0
88
+ C C40 1 0.15736574 0.41831518 0.59114357 1 0 0.102399 0 3.567219 0 0 0.038538 0 3.829262 0 0 0.043647 0 3.839666 0 0 -0.071801 0.035202 0 3.822172 0
89
+ C C41 1 0.84263363 0.91831796 0.40885458 1 0 0.102484 0 3.567044 0 0 0.03848 0 3.829272 0 0 0.043576 0 3.839706 0 0 -0.07183 0.035139 0 3.822187 0
90
+ C C42 1 0.65736571 0.41832215 0.90885625 1 0 0.102499 0 3.567142 0 0 0.038345 0 3.829505 0 0 0.043436 0 3.839956 0 0 -0.071791 0.035007 0 3.822419 0
91
+ C C43 1 0.34263510 0.91832022 0.09114660 1 0 0.102691 0 3.566809 0 0 0.038429 0 3.829264 0 0 0.043527 0 3.839702 0 0 -0.071776 0.035087 0 3.82218 0
92
+ N N44 1 0.30943111 0.53755748 0.54879036 1 0 -0.487333 0 3.208987 0 0 -0.436887 0 3.413263 0 0 -0.450948 0 3.410197 0 0 -0.612067 -0.427288 0 3.415742 0
93
+ N N45 1 0.69056895 0.03755691 0.45120741 1 0 -0.487358 0 3.208929 0 0 -0.436915 0 3.413269 0 0 -0.450973 0 3.410205 0 0 -0.612059 -0.427309 0 3.415751 0
94
+ N N46 1 0.80942885 0.53755666 0.95120869 1 0 -0.4873 0 3.209035 0 0 -0.436856 0 3.413443 0 0 -0.450905 0 3.410381 0 0 -0.612091 -0.427249 0 3.415927 0
95
+ N N47 1 0.19057265 0.03755509 0.04879300 1 0 -0.487475 0 3.209054 0 0 -0.436997 0 3.413472 0 0 -0.451052 0 3.410406 0 0 -0.612104 -0.427384 0 3.415958 0
96
+ Cl Cl48 1 0.45285638 0.71382936 0.32950227 1 0 -0.575217 0 0.966812 0 0 -0.520185 0 1.247528 0 0 -0.536214 0 1.223381 0 0 -0.28405 -0.508619 0 1.264289 0
97
+ Cl Cl49 1 0.54713462 0.21382609 0.67049724 1 0 -0.575203 0 0.966779 0 0 -0.520164 0 1.247488 0 0 -0.5362 0 1.223343 0 0 -0.284041 -0.508598 0 1.264245 0
98
+ Cl Cl50 1 0.95286277 0.71382903 0.17049607 1 0 -0.575232 0 0.966814 0 0 -0.520179 0 1.247502 0 0 -0.536209 0 1.223354 0 0 -0.284059 -0.508616 0 1.264259 0
99
+ Cl Cl51 1 0.04713686 0.21382378 0.82950423 1 0 -0.575193 0 0.966776 0 0 -0.520128 0 1.247457 0 0 -0.536163 0 1.22331 0 0 -0.284042 -0.508563 0 1.264215 0
100
+ Cl Cl52 1 0.36095252 0.24732717 0.30020547 1 0 -0.541469 0 1.051336 0 0 -0.479076 0 1.345268 0 0 -0.496642 0 1.320299 0 0 -0.266309 -0.466529 0 1.362538 0
101
+ Cl Cl53 1 0.63904587 0.74732453 0.69979251 1 0 -0.541474 0 1.051353 0 0 -0.479082 0 1.34531 0 0 -0.496653 0 1.320338 0 0 -0.266316 -0.466537 0 1.362581 0
102
+ Cl Cl54 1 0.86095073 0.24732693 0.19979356 1 0 -0.541468 0 1.051327 0 0 -0.479094 0 1.345279 0 0 -0.496658 0 1.32031 0 0 -0.266312 -0.466547 0 1.362551 0
103
+ Cl Cl55 1 0.13904622 0.74732081 0.80020207 1 0 -0.541463 0 1.051378 0 0 -0.479073 0 1.345329 0 0 -0.496643 0 1.320359 0 0 -0.266305 -0.466529 0 1.362601 0
104
+ O O56 1 0.74412059 0.42047311 0.41458511 1 0 -0.663402 0 2.103389 0 0 -0.594471 0 2.370557 0 0 -0.623431 0 2.357711 0 0 -0.324784 -0.574197 0 2.378611 0
105
+ O O57 1 0.25588310 0.92047089 0.58541148 1 0 -0.663482 0 2.10347 0 0 -0.594501 0 2.370627 0 0 -0.623459 0 2.357782 0 0 -0.324808 -0.574225 0 2.378665 0
106
+ O O58 1 0.24411910 0.42046744 0.08541827 1 0 -0.663549 0 2.103132 0 0 -0.594623 0 2.370411 0 0 -0.62358 0 2.357556 0 0 -0.324878 -0.574325 0 2.378411 0
107
+ O O59 1 0.75588172 0.92046733 0.91458458 1 0 -0.663513 0 2.103168 0 0 -0.594568 0 2.370403 0 0 -0.623524 0 2.357556 0 0 -0.32482 -0.574274 0 2.378409 0
108
+ O O60 1 0.05242033 0.50567736 0.38387212 1 0 -0.645503 0 2.157321 0 0 -0.568193 0 2.419831 0 0 -0.598983 0 2.410257 0 0 -0.313978 -0.546735 0 2.425668 0
109
+ O O61 1 0.94758099 0.00566799 0.61612641 1 0 -0.645517 0 2.157205 0 0 -0.56823 0 2.419819 0 0 -0.598992 0 2.410188 0 0 -0.313972 -0.546777 0 2.425658 0
110
+ O O62 1 0.55240719 0.50566896 0.11613285 1 0 -0.645574 0 2.157448 0 0 -0.56825 0 2.419968 0 0 -0.599071 0 2.410469 0 0 -0.31402 -0.546801 0 2.425812 0
111
+ O O63 1 0.44758694 0.00564870 0.88387038 1 0 -0.645501 0 2.157327 0 0 -0.568162 0 2.419892 0 0 -0.598953 0 2.410339 0 0 -0.313974 -0.546714 0 2.425731 0
qmof_database/relaxed_structures/qmof-1693606.cif ADDED
@@ -0,0 +1,199 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zr3H25C27(N5O9)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.88709138
5
+ _cell_length_b 14.82555206
6
+ _cell_length_c 14.85942339
7
+ _cell_angle_alpha 59.90972300
8
+ _cell_angle_beta 60.02529860
9
+ _cell_angle_gamma 60.16042013
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zr3H25C27(N5O9)2
12
+ _chemical_formula_sum 'Zr6 H50 C54 N20 O36'
13
+ _cell_volume 2320.68719802
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zr Zr0 1 0.87746504 0.88551146 0.61899975 1 2.627857 0 1.633897 2.362885 0 2.787626 0
35
+ Zr Zr1 1 0.11773199 0.12005697 0.38162537 1 2.63179 0 1.636401 2.363559 0 2.775975 0
36
+ Zr Zr2 1 0.11620833 0.88325031 0.61927630 1 2.629705 0 1.632245 2.362677 0 2.769799 0
37
+ Zr Zr3 1 0.87972775 0.12188868 0.38120798 1 2.627003 0 1.631215 2.362033 0 2.773534 0
38
+ Zr Zr4 1 0.11423487 0.88381106 0.38282338 1 2.628755 0 1.633352 2.354862 0 2.789436 0
39
+ Zr Zr5 1 0.88113433 0.12111376 0.61782609 1 2.631572 0 1.635001 2.358028 0 2.789686 0
40
+ H H6 1 0.09158219 0.72155507 0.59287466 1 0.590507 0 0.328541 0.418111 0 0.866511 0
41
+ H H7 1 0.09347534 0.09239542 0.21962056 1 0.615614 0 0.329759 0.419199 0 0.865757 0
42
+ H H8 1 0.09393617 0.09377436 0.59291450 1 0.609849 0 0.334422 0.426549 0 0.852742 0
43
+ H H9 1 0.71809512 0.09872373 0.59294994 1 0.612949 0 0.334708 0.42821 0 0.849802 0
44
+ H H10 1 0.99377219 0.57421805 0.73468470 1 0.077514 0 0.100321 0.10537 0 1.041175 0
45
+ H H11 1 0.00283668 0.40629586 0.73147295 1 0.086339 0 0.101213 0.100551 0 1.02718 0
46
+ H H12 1 0.00060971 0.23491029 0.06680177 1 0.079173 0 0.099986 0.102364 0 1.046056 0
47
+ H H13 1 0.00638837 0.23521298 0.89873149 1 0.080963 0 0.102994 0.102724 0 1.01336 0
48
+ H H14 1 0.17509987 0.33604971 0.35386139 1 0.463392 0 0.292296 0.292571 0 1.009797 0
49
+ H H15 1 0.21315667 0.44779387 0.29101279 1 0.435366 0 0.296709 0.290916 0 0.954362 0
50
+ H H16 1 0.80373880 0.68676014 0.63152362 1 0.468635 0 0.290738 0.293964 0 1.011424 0
51
+ H H17 1 0.74136148 0.60788024 0.64732619 1 0.399509 0 0.290052 0.275035 0 0.97878 0
52
+ H H18 1 0.19348243 0.62222846 0.38311495 1 0.47414 0 0.291119 0.289785 0 1.01661 0
53
+ H H19 1 0.25944742 0.49424034 0.37058056 1 0.428972 0 0.293498 0.279687 0 0.979992 0
54
+ H H20 1 0.84063505 0.33745994 0.68084401 1 0.479204 0 0.292245 0.291883 0 1.001861 0
55
+ H H21 1 0.79585500 0.43716324 0.73346806 1 0.427315 0 0.29121 0.276036 0 0.97715 0
56
+ H H22 1 0.35118393 0.15556695 0.16658311 1 0.479397 0 0.294706 0.298444 0 1.008805 0
57
+ H H23 1 0.47150498 0.18330223 0.08877997 1 0.430064 0 0.294276 0.280439 0 0.97251 0
58
+ H H24 1 0.67373945 0.81797890 0.86556537 1 0.469927 0 0.290652 0.29405 0 1.01196 0
59
+ H H25 1 0.58706307 0.75411331 0.98410174 1 0.406986 0 0.2931 0.279266 0 0.971148 0
60
+ H H26 1 0.63130309 0.18727285 0.83020322 1 0.488249 0 0.292432 0.297661 0 1.000234 0
61
+ H H27 1 0.51244187 0.24683700 0.91797939 1 0.437423 0 0.294 0.280062 0 0.973325 0
62
+ H H28 1 0.33120928 0.84997113 0.13718944 1 0.473684 0 0.29017 0.290227 0 1.013276 0
63
+ H H29 1 0.41668279 0.82116016 0.01901181 1 0.423062 0 0.290263 0.273788 0 0.977998 0
64
+ H H30 1 0.80754454 0.13268476 0.87327616 1 0.469948 0 0.289778 0.293042 0 1.013069 0
65
+ H H31 1 0.74068523 0.15220169 0.99680637 1 0.414199 0 0.289192 0.275846 0 0.979337 0
66
+ H H32 1 0.14494059 0.82055142 0.16911091 1 0.468339 0 0.293971 0.297241 0 0.998579 0
67
+ H H33 1 0.18147101 0.76474820 0.07485642 1 0.447466 0 0.302486 0.299416 0 0.942445 0
68
+ H H34 1 0.83008852 0.16926059 0.15247840 1 0.460211 0 0.291443 0.290519 0 1.008916 0
69
+ H H35 1 0.79462671 0.23114835 0.03722475 1 0.408814 0 0.291207 0.275588 0 0.972821 0
70
+ H H36 1 0.19088340 0.87043032 0.81664204 1 0.497077 0 0.294929 0.296098 0 1.005513 0
71
+ H H37 1 0.25008627 0.84671228 0.90406696 1 0.438921 0 0.296151 0.278674 0 0.978208 0
72
+ H H38 1 0.36745346 0.68154904 0.31257786 1 0.484385 0 0.292291 0.299009 0 0.999123 0
73
+ H H39 1 0.48714581 0.59965710 0.24792036 1 0.418096 0 0.289608 0.273451 0 0.985589 0
74
+ H H40 1 0.67365957 0.37298521 0.64201441 1 0.480398 0 0.290555 0.292212 0 1.012601 0
75
+ H H41 1 0.58414716 0.48761464 0.67654900 1 0.417956 0 0.289623 0.2728 0 0.981206 0
76
+ H H42 1 0.65213074 0.34788084 0.33505791 1 0.492609 0 0.290045 0.29486 0 1.013906 0
77
+ H H43 1 0.53201848 0.42781671 0.30722496 1 0.414914 0 0.293 0.280092 0 0.9714 0
78
+ H H44 1 0.32780787 0.63776194 0.68210450 1 0.484571 0 0.294395 0.297268 0 1.001411 0
79
+ H H45 1 0.41454403 0.51867776 0.74371493 1 0.428042 0 0.297712 0.285076 0 0.959917 0
80
+ H H46 1 0.36972002 0.81138359 0.63951838 1 0.466144 0 0.291971 0.293426 0 1.006785 0
81
+ H H47 1 0.48553388 0.75055965 0.67207712 1 0.407388 0 0.290268 0.273531 0 0.981751 0
82
+ H H48 1 0.67128171 0.14770690 0.31892303 1 0.482218 0 0.29034 0.291333 0 1.01745 0
83
+ H H49 1 0.59485687 0.17202048 0.24974039 1 0.414313 0 0.288643 0.273905 0 0.984703 0
84
+ H H50 1 0.63334869 0.85282958 0.68180790 1 0.482178 0 0.292109 0.292521 0 1.008871 0
85
+ H H51 1 0.51707992 0.82029529 0.74101843 1 0.41161 0 0.291471 0.275004 0 0.976837 0
86
+ H H52 1 0.34219308 0.16918766 0.33774240 1 0.476765 0 0.292909 0.292861 0 1.010891 0
87
+ H H53 1 0.42068777 0.23764119 0.31182556 1 0.435273 0 0.291999 0.279928 0 0.971724 0
88
+ H H54 1 0.89633779 0.52292666 0.26241757 1 0.628494 0 0.345366 0.376303 0 0.856002 0
89
+ H H55 1 0.86070073 0.77311524 0.95725631 1 0.60658 0 0.332877 0.367389 0 0.888413 0
90
+ C C56 1 0.99394555 0.69983752 0.50132963 1 1.445537 0 0.229647 0.654274 0 4.058887 0
91
+ C C57 1 0.30405652 0.99779701 0.19757945 1 1.447957 0 0.233183 0.660767 0 4.040596 0
92
+ C C58 1 0.00119476 0.30491018 0.50259000 1 1.473116 0 0.231609 0.659289 0 4.044991 0
93
+ C C59 1 0.69595583 0.00183053 0.80793457 1 1.453581 0 0.227569 0.652902 0 4.060696 0
94
+ C C60 1 0.99243367 0.70123462 0.80673766 1 1.571836 0 0.228723 0.621961 0 4.159657 0
95
+ C C61 1 0.69472584 0.00044151 0.49879780 1 1.465094 0 0.233547 0.663558 0 4.038156 0
96
+ C C62 1 0.00178505 0.30503634 0.19567202 1 1.573133 0 0.234906 0.639111 0 4.113606 0
97
+ C C63 1 0.30901089 0.99595562 0.49365321 1 1.468843 0 0.233997 0.663176 0 4.043769 0
98
+ C C64 1 0.30396410 0.69927922 0.49907606 1 1.46736 0 0.230843 0.657765 0 4.05149 0
99
+ C C65 1 0.99668525 0.99902719 0.80644324 1 1.456123 0 0.230001 0.659686 0 4.048032 0
100
+ C C66 1 0.70013675 0.31378498 0.49347523 1 1.46394 0 0.230091 0.655193 0 4.050144 0
101
+ C C67 1 0.99147429 0.99943429 0.19966233 1 1.450699 0 0.231281 0.657742 0 4.045685 0
102
+ C C68 1 0.00402775 0.39926646 0.50932480 1 -0.00145 0 -0.038858 -0.251029 0 3.944824 0
103
+ C C69 1 0.99801360 0.59684198 0.50589951 1 -0.009825 0 -0.038756 -0.251031 0 3.944605 0
104
+ C C70 1 0.09394708 0.44018013 0.43804352 1 0.419824 0 0.083686 0.184605 0 4.031303 0
105
+ C C71 1 0.90709085 0.55663300 0.57642465 1 0.455904 0 0.077657 0.166548 0 4.054936 0
106
+ C C72 1 0.09390775 0.53424434 0.44088549 1 0.47048 0 0.085451 0.184322 0 4.035701 0
107
+ C C73 1 0.91373448 0.45473459 0.58429663 1 0.42492 0 0.074733 0.162797 0 4.048712 0
108
+ C C74 1 0.40294621 0.99896809 0.09834884 1 0.033159 0 -0.038681 -0.250131 0 3.935931 0
109
+ C C75 1 0.59720138 0.00032644 0.90693460 1 0.07616 0 -0.041782 -0.255365 0 3.954522 0
110
+ C C76 1 0.45203696 0.08147037 0.05135787 1 0.442229 0 0.084892 0.181702 0 4.040614 0
111
+ C C77 1 0.55140546 0.91422691 0.95782147 1 0.392378 0 0.072375 0.164134 0 4.056466 0
112
+ C C78 1 0.54369605 0.08613492 0.95264567 1 0.354437 0 0.083088 0.179606 0 4.039932 0
113
+ C C79 1 0.45178991 0.91795934 0.04720216 1 0.416582 0 0.074884 0.166702 0 4.049298 0
114
+ C C80 1 0.99613859 0.00147233 0.90420130 1 0.051478 0 -0.038673 -0.250216 0 3.933321 0
115
+ C C81 1 0.99159971 0.99922072 0.10056101 1 0.068459 0 -0.039232 -0.254506 0 3.942497 0
116
+ C C82 1 0.90464554 0.07384881 0.96212997 1 0.422668 0 0.076965 0.171032 0 4.04565 0
117
+ C C83 1 0.07799102 0.92064663 0.04821284 1 0.383016 0 0.086421 0.18435 0 4.017153 0
118
+ C C84 1 0.90636477 0.07818449 0.05380446 1 0.34808 0 0.072009 0.157307 0 4.05417 0
119
+ C C85 1 0.08593808 0.92942238 0.94497391 1 0.428314 0 0.093525 0.193086 0 4.045985 0
120
+ C C86 1 0.40493917 0.60239331 0.49702354 1 0.025066 0 -0.040458 -0.253752 0 3.94452 0
121
+ C C87 1 0.60145161 0.41330804 0.49297036 1 0.015597 0 -0.040845 -0.253453 0 3.939378 0
122
+ C C88 1 0.45886296 0.55910535 0.40924930 1 0.419802 0 0.078962 0.174509 0 4.037697 0
123
+ C C89 1 0.55202356 0.46191645 0.57612605 1 0.411657 0 0.076488 0.170388 0 4.046264 0
124
+ C C90 1 0.55170382 0.46181760 0.41103992 1 0.411454 0 0.078397 0.173689 0 4.048694 0
125
+ C C91 1 0.45133127 0.55010349 0.58235939 1 0.415537 0 0.07691 0.169478 0 4.047071 0
126
+ C C92 1 0.99431938 0.59760978 0.90598816 1 -0.059017 0 -0.005344 -0.089873 0 3.924221 0
127
+ C C93 1 0.99748101 0.50176988 0.90197595 1 -0.01997 0 -3.1e-05 0.062342 0 3.947345 0
128
+ C C94 1 0.00057890 0.59483716 0.99766502 1 0.013381 0 -0.012284 -0.103177 0 4.002022 0
129
+ C C95 1 0.99863239 0.49972101 0.80676795 1 0.013056 0 -0.090219 -0.123672 0 3.952859 0
130
+ C C96 1 0.00207448 0.40569463 0.80554566 1 -0.035392 0 -0.085969 -0.066845 0 3.995358 0
131
+ C C97 1 0.00648180 0.40306793 0.09109211 1 0.018735 0 -0.002277 -0.08499 0 3.897054 0
132
+ C C98 1 0.01572922 0.49392534 0.08717023 1 -0.050728 0 -0.006091 -0.093533 0 3.979598 0
133
+ C C99 1 0.99908613 0.40390262 0.99822791 1 0.011374 0 0.003809 0.071201 0 3.941755 0
134
+ C C100 1 0.00106783 0.30909869 0.99428234 1 -0.062027 0 -0.092165 -0.13243 0 3.96483 0
135
+ C C101 1 0.00361046 0.30958971 0.89991502 1 -0.026396 0 -0.084173 -0.066354 0 3.995907 0
136
+ C C102 1 0.40954797 0.99442357 0.49197288 1 0.034075 0 -0.038044 -0.250335 0 3.940697 0
137
+ C C103 1 0.59770689 0.99858135 0.49688347 1 0.023805 0 -0.038603 -0.251105 0 3.935374 0
138
+ C C104 1 0.45904512 0.91056541 0.57404484 1 0.404229 0 0.077659 0.170574 0 4.045711 0
139
+ C C105 1 0.55324175 0.07744364 0.41017828 1 0.424209 0 0.081299 0.179524 0 4.035202 0
140
+ C C106 1 0.54691419 0.91706694 0.58079384 1 0.373216 0 0.078012 0.170971 0 4.041577 0
141
+ C C107 1 0.45725573 0.07872972 0.41094144 1 0.431549 0 0.081343 0.1774 0 4.037445 0
142
+ C C108 1 0.04909235 0.48511318 0.17291974 1 1.558731 0 0.23732 0.592879 0 4.126977 0
143
+ C C109 1 0.98551280 0.69718211 0.00920346 1 1.50992 0 0.230097 0.567857 0 4.113972 0
144
+ N N110 1 0.18817774 0.39032877 0.36513166 1 -1.199287 0 -0.616153 -0.619249 0 3.319521 0
145
+ N N111 1 0.81004408 0.61005832 0.64452109 1 -1.200014 0 -0.61324 -0.618689 0 3.364104 0
146
+ N N112 1 0.18961129 0.56088497 0.37428998 1 -1.235031 0 -0.607688 -0.60615 0 3.365553 0
147
+ N N113 1 0.82474518 0.41817209 0.66456616 1 -1.24061 0 -0.611267 -0.608893 0 3.332618 0
148
+ N N114 1 0.41199172 0.16523295 0.09225280 1 -1.211317 0 -0.609962 -0.608561 0 3.343158 0
149
+ N N115 1 0.59643127 0.82545443 0.92108685 1 -1.200223 0 -0.612731 -0.615411 0 3.334569 0
150
+ N N116 1 0.57700510 0.17688172 0.90834390 1 -1.241388 0 -0.606325 -0.608 0 3.335045 0
151
+ N N117 1 0.40930096 0.83544431 0.08316462 1 -1.224926 0 -0.611613 -0.612675 0 3.340774 0
152
+ N N118 1 0.81156845 0.14708689 0.93100236 1 -1.198066 0 -0.616707 -0.623573 0 3.344314 0
153
+ N N119 1 0.16159213 0.83419707 0.08896110 1 -1.191723 0 -0.605683 -0.612473 0 3.303935 0
154
+ N N120 1 0.81696543 0.15912294 0.09768280 1 -1.181591 0 -0.612682 -0.61142 0 3.328971 0
155
+ N N121 1 0.18156379 0.86134018 0.89275512 1 -1.238747 0 -0.599522 -0.593922 0 3.394003 0
156
+ N N122 1 0.42369009 0.60448735 0.31976100 1 -1.206583 0 -0.609686 -0.611688 0 3.339949 0
157
+ N N123 1 0.59458091 0.42443373 0.65848277 1 -1.223824 0 -0.613656 -0.615346 0 3.344941 0
158
+ N N124 1 0.59215054 0.42284198 0.32548322 1 -1.238252 0 -0.613612 -0.615171 0 3.33715 0
159
+ N N125 1 0.40569838 0.58354552 0.67332421 1 -1.248482 0 -0.608295 -0.608412 0 3.322879 0
160
+ N N126 1 0.42258372 0.82160268 0.65513306 1 -1.172437 0 -0.610772 -0.611493 0 3.345711 0
161
+ N N127 1 0.59596756 0.16002426 0.32306306 1 -1.221551 0 -0.615516 -0.616975 0 3.341514 0
162
+ N N128 1 0.58121823 0.83675832 0.67095126 1 -1.201577 0 -0.60916 -0.606936 0 3.341597 0
163
+ N N129 1 0.41771689 0.16425207 0.32587851 1 -1.240224 0 -0.611758 -0.610233 0 3.32737 0
164
+ O O130 1 0.91605252 0.74495909 0.57452791 1 -1.187914 0 -0.363891 -0.628434 0 2.320054 0
165
+ O O131 1 0.26177936 0.07282490 0.24088845 1 -1.184491 0 -0.358905 -0.620132 0 2.32822 0
166
+ O O132 1 0.07498680 0.26477225 0.42473712 1 -1.196557 0 -0.355831 -0.623989 0 2.315133 0
167
+ O O133 1 0.74014105 0.92468289 0.76653691 1 -1.196399 0 -0.365881 -0.632996 0 2.335254 0
168
+ O O134 1 0.07052006 0.73780839 0.76756680 1 -1.163231 0 -0.341464 -0.599472 0 2.268064 0
169
+ O O135 1 0.73774581 0.07630199 0.42321455 1 -1.193861 0 -0.359935 -0.62619 0 2.314944 0
170
+ O O136 1 0.92318368 0.26885088 0.23482702 1 -1.173447 0 -0.347443 -0.613521 0 2.279334 0
171
+ O O137 1 0.26516441 0.92121354 0.57052911 1 -1.195382 0 -0.359362 -0.625055 0 2.313798 0
172
+ O O138 1 0.26087906 0.74156705 0.42386048 1 -1.187398 0 -0.358677 -0.629016 0 2.314183 0
173
+ O O139 1 0.92008632 0.07273474 0.76453634 1 -1.190567 0 -0.366582 -0.631532 0 2.335085 0
174
+ O O140 1 0.74213629 0.27078185 0.56954774 1 -1.189178 0 -0.356939 -0.619417 0 2.313464 0
175
+ O O141 1 0.06618373 0.92359078 0.24304942 1 -1.193693 0 -0.35741 -0.622722 0 2.315311 0
176
+ O O142 1 0.07378809 0.92392332 0.76342593 1 -1.19277 0 -0.362393 -0.62734 0 2.304862 0
177
+ O O143 1 0.74204828 0.27032516 0.41836364 1 -1.183527 0 -0.362682 -0.626515 0 2.314565 0
178
+ O O144 1 0.91784699 0.07756637 0.24012240 1 -1.1982 0 -0.364348 -0.634748 0 2.316395 0
179
+ O O145 1 0.25961139 0.73942221 0.57709346 1 -1.192714 0 -0.360891 -0.626063 0 2.318288 0
180
+ O O146 1 0.91369172 0.74284261 0.77026802 1 -1.182918 0 -0.350732 -0.621276 0 2.298397 0
181
+ O O147 1 0.26489014 0.07359147 0.41945843 1 -1.196716 0 -0.362424 -0.626924 0 2.323474 0
182
+ O O148 1 0.07502302 0.26733525 0.23797573 1 -1.171127 0 -0.344397 -0.604492 0 2.295507 0
183
+ O O149 1 0.73497002 0.92623827 0.57674191 1 -1.188956 0 -0.362151 -0.626976 0 2.313747 0
184
+ O O150 1 0.73631158 0.07985757 0.76364812 1 -1.188175 0 -0.356977 -0.622998 0 2.310529 0
185
+ O O151 1 0.06962226 0.74238298 0.42503490 1 -1.190246 0 -0.364072 -0.623023 0 2.326224 0
186
+ O O152 1 0.26055923 0.92254315 0.23916985 1 -1.191487 0 -0.361433 -0.628599 0 2.302947 0
187
+ O O153 1 0.92336514 0.26411442 0.57555713 1 -1.190339 0 -0.365278 -0.628637 0 2.328526 0
188
+ O O154 1 0.79770952 0.07122289 0.56654873 1 -1.237845 0 -0.700392 -1.071374 0 2.379631 0
189
+ O O155 1 0.06666653 0.06766797 0.56636860 1 -1.229982 0 -0.700849 -1.06923 0 2.392434 0
190
+ O O156 1 0.06430899 0.06932023 0.29945768 1 -1.244098 0 -0.698464 -1.068344 0 2.386273 0
191
+ O O157 1 0.06217588 0.80146761 0.56944735 1 -1.221573 0 -0.697959 -1.068174 0 2.379124 0
192
+ O O158 1 0.14511287 0.95220949 0.45135215 1 -1.193319 0 -0.796461 -1.142667 0 2.161133 0
193
+ O O159 1 0.94719834 0.95419107 0.45160664 1 -1.195455 0 -0.797797 -1.140741 0 2.162029 0
194
+ O O160 1 0.95038481 0.15066768 0.44950355 1 -1.19343 0 -0.795693 -1.14517 0 2.149621 0
195
+ O O161 1 0.94884826 0.95273945 0.64819612 1 -1.195226 0 -0.796201 -1.141968 0 2.146968 0
196
+ O O162 1 0.96737773 0.50478640 0.26612860 1 -1.113251 0 -0.318958 -0.451978 0 2.231214 0
197
+ O O163 1 0.14449095 0.46060890 0.15986795 1 -1.09229 0 -0.262544 -0.429387 0 2.093175 0
198
+ O O164 1 0.90104465 0.78910306 0.98000421 1 -1.08682 0 -0.328752 -0.456811 0 2.2149 0
199
+ O O165 1 0.03857552 0.70003801 0.04805488 1 -1.08929 0 -0.254557 -0.417784 0 2.129344 0
qmof_database/relaxed_structures/qmof-18ee42c.cif ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H32C19N2O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.05861177
5
+ _cell_length_b 12.04191552
6
+ _cell_length_c 13.80711169
7
+ _cell_angle_alpha 90.56422551
8
+ _cell_angle_beta 100.97148256
9
+ _cell_angle_gamma 102.91122927
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H32C19N2O17
12
+ _chemical_formula_sum 'Zn6 H64 C38 N4 O34'
13
+ _cell_volume 1439.04996709
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.62016023 0.20210256 0.36909678 1 0 1.104538 0 1.71895 0 0 0.937515 0 2.145319 0 0 0.984002 0 2.091868 0 0 0.678358 0.904746 0 2.182458 0
49
+ Zn Zn1 1 0.37985397 0.79788887 0.63090857 1 0 1.104664 0 1.718899 0 0 0.937523 0 2.14532 0 0 0.984 0 2.091877 0 0 0.67839 0.904756 0 2.182461 0
50
+ Zn Zn2 1 0.74025208 0.23772650 0.63723538 1 0 1.050877 0 1.799202 0 0 0.871628 0 2.239007 0 0 0.920064 0 2.185865 0 0 0.680547 0.837631 0 2.275421 0
51
+ Zn Zn3 1 0.25974983 0.76225945 0.36276830 1 0 1.050913 0 1.799124 0 0 0.871639 0 2.238886 0 0 0.920093 0 2.185759 0 0 0.680602 0.837646 0 2.2753 0
52
+ Zn Zn4 1 0.49998787 0.00000778 0.99999864 1 0 1.252306 0 1.55242 0 0 1.087784 0 1.994733 0 0 1.136673 0 1.933065 0 0 0.67465 1.052886 0 2.037382 0
53
+ Zn Zn5 1 0.99999662 0.49999397 0.00000390 1 0 1.258262 0 1.596187 0 0 1.097461 0 2.045521 0 0 1.145178 0 1.983432 0 0 0.697021 1.063242 0 2.08866 0
54
+ H H6 1 0.90684814 0.63908178 0.38802270 1 0 0.111782 0 0.963925 0 0 0.122292 0 1.027019 0 0 0.126062 0 1.02417 0 0 0.100365 0.119773 0 1.028485 0
55
+ H H7 1 0.09314960 0.36091679 0.61197220 1 0 0.111726 0 0.963956 0 0 0.122256 0 1.027042 0 0 0.126026 0 1.024198 0 0 0.100349 0.119737 0 1.028502 0
56
+ H H8 1 0.66321179 0.63796260 0.62687180 1 0 0.10454 0 0.978916 0 0 0.113782 0 1.045829 0 0 0.116973 0 1.044117 0 0 0.09472 0.111784 0 1.046213 0
57
+ H H9 1 0.33678980 0.36203119 0.37313137 1 0 0.104597 0 0.978914 0 0 0.113833 0 1.045815 0 0 0.117025 0 1.044104 0 0 0.094744 0.111836 0 1.04621 0
58
+ H H10 1 0.75863965 0.81643330 0.55517566 1 0 0.116884 0 0.961931 0 0 0.139529 0 1.019548 0 0 0.141112 0 1.019316 0 0 0.088943 0.138058 0 1.020249 0
59
+ H H11 1 0.24136604 0.18355968 0.44482001 1 0 0.11686 0 0.961847 0 0 0.13945 0 1.019564 0 0 0.141031 0 1.019339 0 0 0.088873 0.137979 0 1.020265 0
60
+ H H12 1 0.83932957 0.81764203 0.44624317 1 0 0.121357 0 0.965475 0 0 0.140827 0 1.026458 0 0 0.143126 0 1.02573 0 0 0.088705 0.139084 0 1.02713 0
61
+ H H13 1 0.16067391 0.18235086 0.55375876 1 0 0.121246 0 0.965453 0 0 0.140801 0 1.026363 0 0 0.143099 0 1.025634 0 0 0.088735 0.13906 0 1.027032 0
62
+ H H14 1 0.95505847 0.81298878 0.56257959 1 0 0.106139 0 0.993765 0 0 0.125774 0 1.061569 0 0 0.127665 0 1.060136 0 0 0.084189 0.124113 0 1.063085 0
63
+ H H15 1 0.04494226 0.18700885 0.43741347 1 0 0.106011 0 0.993745 0 0 0.125678 0 1.061548 0 0 0.127564 0 1.060116 0 0 0.084136 0.124017 0 1.063064 0
64
+ H H16 1 0.94721813 0.47250943 0.32494117 1 0 0.081158 0 0.95313 0 0 0.095316 0 1.015731 0 0 0.096049 0 1.016189 0 0 0.10169 0.09475 0 1.015241 0
65
+ H H17 1 0.05278284 0.52749182 0.67504696 1 0 0.081209 0 0.953091 0 0 0.095361 0 1.015648 0 0 0.096095 0 1.016106 0 0 0.101746 0.094795 0 1.015161 0
66
+ H H18 1 0.94676309 0.35859912 0.40551631 1 0 0.078433 0 0.967873 0 0 0.093339 0 1.031757 0 0 0.093486 0 1.03305 0 0 0.107738 0.093013 0 1.031062 0
67
+ H H19 1 0.05323334 0.64140458 0.59448295 1 0 0.078516 0 0.967802 0 0 0.093275 0 1.031836 0 0 0.093421 0 1.033134 0 0 0.107727 0.09296 0 1.031135 0
68
+ H H20 1 0.69258728 0.41586041 0.16024171 1 0 0.083494 0 0.949141 0 0 0.094027 0 1.018714 0 0 0.097034 0 1.015379 0 0 0.099633 0.091649 0 1.021514 0
69
+ H H21 1 0.30743848 0.58415466 0.83976872 1 0 0.083499 0 0.949035 0 0 0.094054 0 1.018624 0 0 0.097059 0 1.015282 0 0 0.099619 0.091678 0 1.021426 0
70
+ H H22 1 0.64233562 0.46511672 0.26802095 1 0 0.102303 0 0.941819 0 0 0.117376 0 1.00277 0 0 0.119544 0 1.001811 0 0 0.113683 0.11567 0 1.003641 0
71
+ H H23 1 0.35768019 0.53489883 0.73198829 1 0 0.102344 0 0.941943 0 0 0.117429 0 1.002876 0 0 0.119562 0 1.001948 0 0 0.113733 0.115725 0 1.003748 0
72
+ H H24 1 0.91521245 0.23152034 0.28147566 1 0 0.122784 0 0.915327 0 0 0.139279 0 0.96925 0 0 0.140988 0 0.96906 0 0 0.125986 0.13808 0 0.969259 0
73
+ H H25 1 0.08478282 0.76846616 0.71851999 1 0 0.122678 0 0.915347 0 0 0.139167 0 0.969267 0 0 0.140877 0 0.969073 0 0 0.125969 0.137969 0 0.969276 0
74
+ H H26 1 0.88372582 0.31869074 0.17920054 1 0 0.098466 0 0.953546 0 0 0.10909 0 1.018527 0 0 0.111748 0 1.016524 0 0 0.106289 0.107149 0 1.019926 0
75
+ H H27 1 0.11628331 0.68130790 0.82080371 1 0 0.098392 0 0.953572 0 0 0.109066 0 1.018495 0 0 0.111693 0 1.016528 0 0 0.106266 0.107125 0 1.019892 0
76
+ H H28 1 0.49414265 0.46381783 0.65491823 1 0 0.059125 0 0.948985 0 0 0.073319 0 1.018931 0 0 0.073383 0 1.019768 0 0 0.097474 0.073255 0 1.01819 0
77
+ H H29 1 0.50585233 0.53617684 0.34506678 1 0 0.059001 0 0.948975 0 0 0.073278 0 1.018873 0 0 0.07334 0 1.019712 0 0 0.097367 0.073196 0 1.018121 0
78
+ H H30 1 0.46973396 0.34333338 0.57424682 1 0 0.081991 0 0.960568 0 0 0.097701 0 1.021258 0 0 0.09813 0 1.022254 0 0 0.109871 0.097175 0 1.020799 0
79
+ H H31 1 0.53026070 0.65666883 0.42574709 1 0 0.08205 0 0.960525 0 0 0.097745 0 1.021255 0 0 0.098173 0 1.022252 0 0 0.109894 0.097203 0 1.020787 0
80
+ H H32 1 0.40274572 0.30288366 0.75096023 1 0 0.100377 0 0.906455 0 0 0.114229 0 0.964499 0 0 0.116816 0 0.962357 0 0 0.10937 0.112495 0 0.965831 0
81
+ H H33 1 0.59723738 0.69710309 0.24904409 1 0 0.100351 0 0.906512 0 0 0.114257 0 0.964517 0 0 0.116837 0 0.962386 0 0 0.109407 0.11252 0 0.965845 0
82
+ H H34 1 0.54298846 0.23232791 0.81459067 1 0 0.126181 0 0.931039 0 0 0.139503 0 0.990656 0 0 0.142248 0 0.988583 0 0 0.120084 0.137412 0 0.992425 0
83
+ H H35 1 0.45699380 0.76767119 0.18540889 1 0 0.126134 0 0.931047 0 0 0.139483 0 0.990656 0 0 0.142226 0 0.988584 0 0 0.120059 0.137384 0 0.992433 0
84
+ H H36 1 0.70409845 0.39520372 0.85733376 1 0 0.111095 0 0.966448 0 0 0.126895 0 1.024765 0 0 0.128914 0 1.023463 0 0 0.115562 0.125478 0 1.025834 0
85
+ H H37 1 0.29588439 0.60480841 0.14266485 1 0 0.111088 0 0.966495 0 0 0.12694 0 1.024828 0 0 0.128977 0 1.023507 0 0 0.115533 0.12552 0 1.0259 0
86
+ H H38 1 0.72698254 0.50642342 0.77502463 1 0 0.113152 0 0.910185 0 0 0.131471 0 0.962845 0 0 0.133109 0 0.962652 0 0 0.118605 0.130264 0 0.962984 0
87
+ H H39 1 0.27303006 0.49358199 0.22495345 1 0 0.113247 0 0.910117 0 0 0.131572 0 0.962838 0 0 0.133195 0 0.962683 0 0 0.118602 0.130366 0 0.962982 0
88
+ H H40 1 0.90322343 0.92280326 0.78842036 1 0 0.134455 0 0.934485 0 0 0.152811 0 0.993099 0 0 0.155805 0 0.991054 0 0 0.094649 0.150477 0 0.994683 0
89
+ H H41 1 0.09676702 0.07720239 0.21158041 1 0 0.134458 0 0.934553 0 0 0.152849 0 0.993133 0 0 0.155842 0 0.991089 0 0 0.094653 0.150514 0 0.994716 0
90
+ H H42 1 0.07379281 0.02200353 0.76867846 1 0 0.143143 0 0.939336 0 0 0.160305 0 1.001985 0 0 0.163332 0 1.000336 0 0 0.098541 0.158126 0 1.003229 0
91
+ H H43 1 0.92620713 0.97798671 0.23130266 1 0 0.143162 0 0.93923 0 0 0.160334 0 1.001887 0 0 0.16336 0 1.000243 0 0 0.098529 0.158156 0 1.003127 0
92
+ H H44 1 0.95246346 0.93459096 0.66813976 1 0 0.137728 0 0.970207 0 0 0.156844 0 1.03048 0 0 0.1591 0 1.030106 0 0 0.098105 0.155239 0 1.030706 0
93
+ H H45 1 0.04753025 0.06538854 0.33185981 1 0 0.137846 0 0.970207 0 0 0.156985 0 1.030434 0 0 0.159238 0 1.030055 0 0 0.098147 0.155378 0 1.030661 0
94
+ H H46 1 0.75748264 0.02426693 0.38587360 1 0 0.421857 0 0.885575 0 0 0.386738 0 0.956048 0 0 0.39883 0 0.938656 0 0 0.287804 0.378266 0 0.968234 0
95
+ H H47 1 0.24252003 0.97571816 0.61412870 1 0 0.421935 0 0.885453 0 0 0.386696 0 0.956107 0 0 0.398789 0 0.938714 0 0 0.287724 0.378223 0 0.968293 0
96
+ H H48 1 0.81733598 0.09329243 0.49257809 1 0 0.432912 0 0.856639 0 0 0.404033 0 0.916009 0 0 0.414625 0 0.900516 0 0 0.299652 0.396475 0 0.927123 0
97
+ H H49 1 0.18267658 0.90670379 0.50741562 1 0 0.432961 0 0.856544 0 0 0.404038 0 0.91602 0 0 0.414643 0 0.900508 0 0 0.299609 0.396479 0 0.927134 0
98
+ H H50 1 0.45612475 0.09836962 0.48762594 1 0 0.419221 0 0.879482 0 0 0.386373 0 0.9516 0 0 0.39687 0 0.936292 0 0 0.299262 0.378808 0 0.962726 0
99
+ H H51 1 0.54389710 0.90163247 0.51238866 1 0 0.419159 0 0.879597 0 0 0.386387 0 0.951572 0 0 0.39688 0 0.936268 0 0 0.299287 0.378822 0 0.962698 0
100
+ H H52 1 0.45756536 0.00929717 0.40136505 1 0 0.41855 0 0.885453 0 0 0.38505 0 0.955979 0 0 0.395794 0 0.940438 0 0 0.296313 0.377511 0 0.96689 0
101
+ H H53 1 0.54244908 0.99070602 0.59865231 1 0 0.418558 0 0.885464 0 0 0.385062 0 0.955967 0 0 0.39581 0 0.94042 0 0 0.296339 0.377522 0 0.966878 0
102
+ H H54 1 0.37784414 0.19604491 0.03426916 1 0 0.434798 0 0.859703 0 0 0.400822 0 0.927039 0 0 0.41161 0 0.911271 0 0 0.289729 0.393125 0 0.938317 0
103
+ H H55 1 0.62215484 0.80395960 0.96572826 1 0 0.434772 0 0.859751 0 0 0.400777 0 0.927089 0 0 0.411559 0 0.91133 0 0 0.289749 0.393081 0 0.938365 0
104
+ H H56 1 0.25932070 0.10668438 0.95586262 1 0 0.426159 0 0.818264 0 0 0.412918 0 0.866041 0 0 0.420772 0 0.857185 0 0 0.327921 0.40727 0 0.872512 0
105
+ H H57 1 0.74066360 0.89332884 0.04412678 1 0 0.426217 0 0.818226 0 0 0.412972 0 0.866018 0 0 0.420828 0 0.857161 0 0 0.327956 0.407323 0 0.872489 0
106
+ H H58 1 0.48898898 0.00489621 0.17370503 1 0 0.423818 0 0.888407 0 0 0.390191 0 0.955134 0 0 0.402144 0 0.938112 0 0 0.292866 0.381781 0 0.967078 0
107
+ H H59 1 0.51099154 0.99511015 0.82628731 1 0 0.423787 0 0.888445 0 0 0.390203 0 0.955113 0 0 0.402157 0 0.938092 0 0 0.292909 0.381796 0 0.967054 0
108
+ H H60 1 0.31534257 0.93113530 0.13877975 1 0 0.450471 0 0.835869 0 0 0.420264 0 0.896055 0 0 0.431866 0 0.879147 0 0 0.299333 0.411995 0 0.908099 0
109
+ H H61 1 0.68463259 0.06885729 0.86121584 1 0 0.450543 0 0.83578 0 0 0.420247 0 0.896087 0 0 0.431846 0 0.879182 0 0 0.299315 0.41198 0 0.908124 0
110
+ H H62 1 0.27308717 0.38714982 0.05592624 1 0 0.449416 0 0.842991 0 0 0.414671 0 0.91084 0 0 0.425958 0 0.894371 0 0 0.290311 0.406525 0 0.922745 0
111
+ H H63 1 0.72689719 0.61285152 0.94408161 1 0 0.449422 0 0.843014 0 0 0.414647 0 0.91092 0 0 0.425937 0 0.894446 0 0 0.290248 0.406503 0 0.922826 0
112
+ H H64 1 0.19020545 0.39815488 0.94433666 1 0 0.433621 0 0.818693 0 0 0.413567 0 0.874282 0 0 0.423205 0 0.862956 0 0 0.318529 0.40652 0 0.882662 0
113
+ H H65 1 0.80978590 0.60185567 0.05567235 1 0 0.433645 0 0.818508 0 0 0.413576 0 0.874137 0 0 0.423214 0 0.862812 0 0 0.318534 0.406526 0 0.882519 0
114
+ H H66 1 0.21052900 0.74135519 0.97326054 1 0 0.439112 0 0.847062 0 0 0.409959 0 0.905915 0 0 0.421031 0 0.889904 0 0 0.298038 0.402031 0 0.917401 0
115
+ H H67 1 0.78945859 0.25864902 0.02673476 1 0 0.439023 0 0.847086 0 0 0.409877 0 0.906001 0 0 0.420948 0 0.889992 0 0 0.297979 0.401948 0 0.917487 0
116
+ H H68 1 0.27364431 0.63050761 0.98604870 1 0 0.415827 0 0.837832 0 0 0.39384 0 0.902689 0 0 0.402673 0 0.892028 0 0 0.311026 0.387411 0 0.910572 0
117
+ H H69 1 0.72635811 0.36950273 0.01395150 1 0 0.415784 0 0.838028 0 0 0.393792 0 0.902893 0 0 0.402629 0 0.892226 0 0 0.311022 0.38736 0 0.910781 0
118
+ C C70 1 0.80980279 0.47353228 0.43424099 1 0 -0.044907 0 3.77646 0 0 -0.025158 0 4.021943 0 0 -0.030245 0 4.047488 0 0 -0.034392 -0.022433 0 4.00399 0
119
+ C C71 1 0.19019506 0.52646357 0.56575746 1 0 -0.044956 0 3.776523 0 0 -0.025226 0 4.022011 0 0 -0.030308 0 4.047551 0 0 -0.03442 -0.022498 0 4.004061 0
120
+ C C72 1 0.84111434 0.59290781 0.43960205 1 0 -0.16212 0 3.708948 0 0 -0.194547 0 3.962584 0 0 -0.195739 0 3.981997 0 0 -0.097091 -0.192698 0 3.948328 0
121
+ C C73 1 0.15889469 0.40709348 0.56040083 1 0 -0.162133 0 3.709142 0 0 -0.194573 0 3.962816 0 0 -0.195769 0 3.982229 0 0 -0.097126 -0.192722 0 3.948554 0
122
+ C C74 1 0.79451945 0.65390392 0.51067523 1 0 0.123084 0 3.811562 0 0 0.147203 0 4.057424 0 0 0.146661 0 4.081953 0 0 -0.029283 0.146671 0 4.041069 0
123
+ C C75 1 0.20548536 0.34609237 0.48932697 1 0 0.123155 0 3.811258 0 0 0.147228 0 4.057215 0 0 0.146685 0 4.081747 0 0 -0.029218 0.1467 0 4.040855 0
124
+ C C76 1 0.70719723 0.59197078 0.57414057 1 0 -0.162239 0 3.723509 0 0 -0.191331 0 3.972665 0 0 -0.19305 0 3.993619 0 0 -0.099278 -0.188984 0 3.957166 0
125
+ C C77 1 0.29281555 0.40802855 0.42586414 1 0 -0.162368 0 3.723504 0 0 -0.19142 0 3.97263 0 0 -0.193142 0 3.993587 0 0 -0.099338 -0.189084 0 3.957144 0
126
+ C C78 1 0.66887445 0.47278484 0.56838561 1 0 -0.057033 0 3.789441 0 0 -0.037497 0 4.035888 0 0 -0.042959 0 4.062347 0 0 -0.040737 -0.034687 0 4.017704 0
127
+ C C79 1 0.33113556 0.52721038 0.43161574 1 0 -0.056853 0 3.789524 0 0 -0.037289 0 4.035983 0 0 -0.042757 0 4.062452 0 0 -0.040659 -0.0345 0 4.017778 0
128
+ C C80 1 0.72535562 0.41273550 0.50061205 1 0 0.245718 0 3.837979 0 0 0.22173 0 4.097648 0 0 0.232778 0 4.116113 0 0 0.065012 0.214281 0 4.083584 0
129
+ C C81 1 0.27466346 0.58726257 0.49939629 1 0 0.245791 0 3.837922 0 0 0.221753 0 4.097583 0 0 0.232801 0 4.116054 0 0 0.065045 0.214304 0 4.083527 0
130
+ C C82 1 0.83759942 0.78183581 0.51881913 1 0 -0.35719 0 3.718454 0 0 -0.437662 0 3.950647 0 0 -0.440559 0 3.959317 0 0 -0.256359 -0.435054 0 3.945327 0
131
+ C C83 1 0.16240339 0.21815546 0.48117976 1 0 -0.356975 0 3.718092 0 0 -0.437512 0 3.950346 0 0 -0.4404 0 3.959035 0 0 -0.256306 -0.434908 0 3.945019 0
132
+ C C84 1 0.87424467 0.41084779 0.36398310 1 0 -0.044569 0 3.651521 0 0 -0.105431 0 3.899437 0 0 -0.101107 0 3.910902 0 0 -0.074648 -0.107979 0 3.891426 0
133
+ C C85 1 0.12575552 0.58915418 0.63601076 1 0 -0.044618 0 3.651431 0 0 -0.105409 0 3.899285 0 0 -0.101083 0 3.910749 0 0 -0.0747 -0.107972 0 3.891282 0
134
+ C C86 1 0.64809688 0.38789648 0.22685038 1 0 -0.178569 0 3.634711 0 0 -0.23379 0 3.886325 0 0 -0.235296 0 3.893634 0 0 -0.079162 -0.232774 0 3.881562 0
135
+ C C87 1 0.35191948 0.61211482 0.77315516 1 0 -0.178431 0 3.634624 0 0 -0.233815 0 3.88627 0 0 -0.235277 0 3.893564 0 0 -0.079174 -0.232806 0 3.881507 0
136
+ C C88 1 0.48159602 0.31528512 0.20068828 1 0 0.676989 0 3.89032 0 0 0.62565 0 4.202939 0 0 0.657764 0 4.19671 0 0 0.199583 0.603908 0 4.206271 0
137
+ C C89 1 0.51841890 0.68472536 0.79931778 1 0 0.67683 0 3.890079 0 0 0.625476 0 4.202738 0 0 0.657583 0 4.196504 0 0 0.199541 0.603738 0 4.20607 0
138
+ C C90 1 0.82701869 0.26449607 0.23135410 1 0 -0.190683 0 3.630337 0 0 -0.244146 0 3.877239 0 0 -0.246229 0 3.88521 0 0 -0.073225 -0.242571 0 3.871485 0
139
+ C C91 1 0.17298568 0.73550207 0.76864521 1 0 -0.190561 0 3.630242 0 0 -0.244133 0 3.876965 0 0 -0.246196 0 3.884957 0 0 -0.073251 -0.242556 0 3.871207 0
140
+ C C92 1 0.70745562 0.16091068 0.17857389 1 0 0.696885 0 3.80659 0 0 0.645738 0 4.104645 0 0 0.67839 0 4.100241 0 0 0.223168 0.623531 0 4.106883 0
141
+ C C93 1 0.29253685 0.83910016 0.82142440 1 0 0.696952 0 3.806813 0 0 0.64597 0 4.104613 0 0 0.678628 0 4.100198 0 0 0.2232 0.62376 0 4.106859 0
142
+ C C94 1 0.55617258 0.40650903 0.62522498 1 0 -0.046096 0 3.688572 0 0 -0.107612 0 3.93672 0 0 -0.103512 0 3.949286 0 0 -0.073736 -0.110107 0 3.928265 0
143
+ C C95 1 0.44382969 0.59348670 0.37477110 1 0 -0.046086 0 3.688589 0 0 -0.107713 0 3.936896 0 0 -0.103609 0 3.949458 0 0 -0.073675 -0.110125 0 3.928327 0
144
+ C C96 1 0.49750368 0.26222415 0.74238558 1 0 -0.181813 0 3.637299 0 0 -0.239422 0 3.893565 0 0 -0.240638 0 3.900324 0 0 -0.070955 -0.238627 0 3.888985 0
145
+ C C97 1 0.50249318 0.73777779 0.25761367 1 0 -0.181707 0 3.637092 0 0 -0.239442 0 3.893386 0 0 -0.240645 0 3.900127 0 0 -0.070995 -0.238632 0 3.888801 0
146
+ C C98 1 0.42899085 0.15394163 0.67533687 1 0 0.700506 0 3.812122 0 0 0.643165 0 4.124409 0 0 0.675742 0 4.117793 0 0 0.2226 0.62109 0 4.128292 0
147
+ C C99 1 0.57102558 0.84605830 0.32467120 1 0 0.700392 0 3.81245 0 0 0.643216 0 4.12455 0 0 0.675788 0 4.117933 0 0 0.222708 0.621144 0 4.12843 0
148
+ C C100 1 0.73219066 0.41669630 0.78530396 1 0 -0.18591 0 3.649576 0 0 -0.243642 0 3.893009 0 0 -0.245617 0 3.902028 0 0 -0.074502 -0.242278 0 3.886857 0
149
+ C C101 1 0.26779227 0.58330454 0.21469428 1 0 -0.185926 0 3.649336 0 0 -0.243952 0 3.893121 0 0 -0.245961 0 3.902204 0 0 -0.074485 -0.242597 0 3.886988 0
150
+ C C102 1 0.89923909 0.41010896 0.78929116 1 0 0.709033 0 3.813071 0 0 0.657376 0 4.116863 0 0 0.691741 0 4.10864 0 0 0.220739 0.633951 0 4.121873 0
151
+ C C103 1 0.10074005 0.58988478 0.21071726 1 0 0.709106 0 3.813261 0 0 0.657607 0 4.116915 0 0 0.691987 0 4.108677 0 0 0.220829 0.634182 0 4.121929 0
152
+ C C104 1 0.86541728 0.07360184 0.71573987 1 0 0.770403 0 3.798293 0 0 0.729689 0 4.087878 0 0 0.763715 0 4.080429 0 0 0.213204 0.706807 0 4.091927 0
153
+ C C105 1 0.13460691 0.92639847 0.28424597 1 0 0.770519 0 3.798038 0 0 0.730209 0 4.087051 0 0 0.76428 0 4.079543 0 0 0.213524 0.707315 0 4.091122 0
154
+ C C106 1 0.95274255 0.98124257 0.73646619 1 0 -0.453868 0 3.66116 0 0 -0.530385 0 3.891729 0 0 -0.537949 0 3.894096 0 0 -0.246881 -0.524877 0 3.8898 0
155
+ C C107 1 0.04725872 0.01875070 0.26352678 1 0 -0.453985 0 3.661147 0 0 -0.530702 0 3.891611 0 0 -0.538258 0 3.893952 0 0 -0.246944 -0.525188 0 3.88969 0
156
+ N N108 1 0.75380074 0.33012907 0.29148190 1 0 -0.18881 0 3.291289 0 0 -0.094461 0 3.532171 0 0 -0.11152 0 3.552114 0 0 -0.334939 -0.082757 0 3.518208 0
157
+ N N109 1 0.24620907 0.66987144 0.70851742 1 0 -0.188797 0 3.291169 0 0 -0.094194 0 3.531719 0 0 -0.111255 0 3.551646 0 0 -0.33483 -0.082487 0 3.517755 0
158
+ N N110 1 0.62262710 0.34121102 0.70679714 1 0 -0.186436 0 3.326209 0 0 -0.088676 0 3.566849 0 0 -0.105625 0 3.586727 0 0 -0.342205 -0.077133 0 3.553001 0
159
+ N N111 1 0.37736212 0.65878866 0.29320183 1 0 -0.186388 0 3.326028 0 0 -0.088519 0 3.566781 0 0 -0.105453 0 3.586652 0 0 -0.342153 -0.076995 0 3.552913 0
160
+ O O112 1 0.69764493 0.29756492 0.50027594 1 0 -0.678254 0 2.190587 0 0 -0.582851 0 2.486687 0 0 -0.61092 0 2.473018 0 0 -0.357779 -0.562261 0 2.49486 0
161
+ O O113 1 0.30236806 0.70242918 0.49972935 1 0 -0.678448 0 2.190666 0 0 -0.58294 0 2.486741 0 0 -0.61097 0 2.472991 0 0 -0.357841 -0.562358 0 2.494925 0
162
+ O O114 1 0.43009213 0.25999295 0.26897611 1 0 -0.610436 0 1.980388 0 0 -0.558548 0 2.229838 0 0 -0.583767 0 2.218171 0 0 -0.312934 -0.541069 0 2.236883 0
163
+ O O115 1 0.56991264 0.74003178 0.73103282 1 0 -0.610545 0 1.980525 0 0 -0.558533 0 2.229892 0 0 -0.583772 0 2.218271 0 0 -0.312928 -0.541051 0 2.236938 0
164
+ O O116 1 0.40669795 0.31892281 0.11259381 1 0 -0.696975 0 1.960737 0 0 -0.636388 0 2.181851 0 0 -0.660053 0 2.16665 0 0 -0.34857 -0.619487 0 2.191774 0
165
+ O O117 1 0.59331321 0.68108954 0.88741331 1 0 -0.696886 0 1.96063 0 0 -0.636286 0 2.181764 0 0 -0.659947 0 2.166571 0 0 -0.348551 -0.619385 0 2.191685 0
166
+ O O118 1 0.61432174 0.10801045 0.22983719 1 0 -0.617192 0 2.10803 0 0 -0.538707 0 2.335658 0 0 -0.56799 0 2.327569 0 0 -0.290563 -0.518452 0 2.340846 0
167
+ O O119 1 0.38567536 0.89199485 0.77016509 1 0 -0.617238 0 2.108454 0 0 -0.538767 0 2.335959 0 0 -0.56805 0 2.327867 0 0 -0.290555 -0.518511 0 2.341148 0
168
+ O O120 1 0.70579244 0.13288383 0.08892591 1 0 -0.656403 0 1.948182 0 0 -0.587925 0 2.178198 0 0 -0.616265 0 2.16663 0 0 -0.308524 -0.568042 0 2.185716 0
169
+ O O121 1 0.29419208 0.86713260 0.91107159 1 0 -0.656427 0 1.948004 0 0 -0.588147 0 2.17812 0 0 -0.616488 0 2.166543 0 0 -0.30857 -0.568263 0 2.185645 0
170
+ O O122 1 0.51413602 0.12604272 0.61740176 1 0 -0.704288 0 2.119229 0 0 -0.617312 0 2.363859 0 0 -0.64676 0 2.350979 0 0 -0.318749 -0.596796 0 2.3722 0
171
+ O O123 1 0.48587020 0.87394553 0.38260542 1 0 -0.704245 0 2.119252 0 0 -0.61733 0 2.363741 0 0 -0.646803 0 2.350931 0 0 -0.318726 -0.596813 0 2.37208 0
172
+ O O124 1 0.29859447 0.09719118 0.68201777 1 0 -0.578527 0 1.970343 0 0 -0.526433 0 2.190233 0 0 -0.550615 0 2.182102 0 0 -0.294528 -0.509923 0 2.195616 0
173
+ O O125 1 0.70142272 0.90280736 0.31800557 1 0 -0.578432 0 1.970771 0 0 -0.526449 0 2.190597 0 0 -0.550626 0 2.182466 0 0 -0.294638 -0.509942 0 2.195981 0
174
+ O O126 1 0.93271230 0.35301146 0.72339440 1 0 -0.589944 0 2.048405 0 0 -0.528681 0 2.301151 0 0 -0.554655 0 2.288308 0 0 -0.292087 -0.510845 0 2.309013 0
175
+ O O127 1 0.06727391 0.64698021 0.27661482 1 0 -0.590027 0 2.048665 0 0 -0.528787 0 2.301327 0 0 -0.554762 0 2.288477 0 0 -0.292209 -0.510954 0 2.309189 0
176
+ O O128 1 0.00302965 0.46833913 0.85915303 1 0 -0.696549 0 2.075212 0 0 -0.62471 0 2.351941 0 0 -0.655836 0 2.336068 0 0 -0.333983 -0.602618 0 2.36212 0
177
+ O O129 1 0.99695371 0.53165977 0.14085101 1 0 -0.696649 0 2.075528 0 0 -0.624801 0 2.352155 0 0 -0.655931 0 2.336286 0 0 -0.333998 -0.602692 0 2.3623 0
178
+ O O130 1 0.78662937 0.10210731 0.42108102 1 0 -0.847083 0 1.919062 0 0 -0.785734 0 2.125702 0 0 -0.807425 0 2.090147 0 0 -0.578539 -0.77056 0 2.150983 0
179
+ O O131 1 0.21337565 0.89788398 0.57891451 1 0 -0.847185 0 1.918873 0 0 -0.78572 0 2.125654 0 0 -0.807417 0 2.090084 0 0 -0.578445 -0.770545 0 2.150936 0
180
+ O O132 1 0.44571888 0.08784351 0.41507880 1 0 -0.795737 0 1.935368 0 0 -0.727504 0 2.144115 0 0 -0.749357 0 2.109745 0 0 -0.566998 -0.712271 0 2.168472 0
181
+ O O133 1 0.55428870 0.91215668 0.58493328 1 0 -0.795655 0 1.935441 0 0 -0.727529 0 2.144155 0 0 -0.749381 0 2.109787 0 0 -0.567063 -0.712298 0 2.168513 0
182
+ O O134 1 0.85378504 0.11433980 0.62845928 1 0 -0.672176 0 1.999224 0 0 -0.587138 0 2.239341 0 0 -0.618141 0 2.225791 0 0 -0.327813 -0.565833 0 2.248578 0
183
+ O O135 1 0.14625010 0.88566249 0.37153085 1 0 -0.672333 0 1.999224 0 0 -0.58735 0 2.239075 0 0 -0.618444 0 2.225569 0 0 -0.328064 -0.566046 0 2.248327 0
184
+ O O136 1 0.80905836 0.11309737 0.78171417 1 0 -0.667942 0 1.916838 0 0 -0.612531 0 2.132766 0 0 -0.638121 0 2.120968 0 0 -0.331766 -0.594637 0 2.14027 0
185
+ O O137 1 0.19091060 0.88688588 0.21825645 1 0 -0.667934 0 1.916836 0 0 -0.612716 0 2.132572 0 0 -0.638304 0 2.120746 0 0 -0.331797 -0.594819 0 2.140086 0
186
+ O O138 1 0.36903534 0.13648286 0.98124460 1 0 -0.828235 0 1.843559 0 0 -0.775044 0 2.028724 0 0 -0.794498 0 1.998089 0 0 -0.565783 -0.761359 0 2.050123 0
187
+ O O139 1 0.63094581 0.86351634 0.01875338 1 0 -0.828308 0 1.843467 0 0 -0.77511 0 2.028745 0 0 -0.794559 0 1.998117 0 0 -0.565877 -0.761427 0 2.05014 0
188
+ O O140 1 0.42004555 0.94618325 0.12206715 1 0 -0.867831 0 1.929984 0 0 -0.799123 0 2.14713 0 0 -0.824805 0 2.109421 0 0 -0.577861 -0.780888 0 2.173142 0
189
+ O O141 1 0.57993472 0.05381950 0.87792939 1 0 -0.867894 0 1.930088 0 0 -0.799157 0 2.147365 0 0 -0.824835 0 2.109645 0 0 -0.577858 -0.780922 0 2.17338 0
190
+ O O142 1 0.20752669 0.43064914 0.01164952 1 0 -0.862151 0 1.858667 0 0 -0.80223 0 2.057564 0 0 -0.823172 0 2.023734 0 0 -0.571484 -0.787458 0 2.081605 0
191
+ O O143 1 0.79246798 0.56936121 0.98836133 1 0 -0.862167 0 1.858305 0 0 -0.802255 0 2.057241 0 0 -0.823196 0 2.023413 0 0 -0.571482 -0.787486 0 2.081283 0
192
+ O O144 1 0.19075360 0.66396115 0.99988538 1 0 -0.823771 0 1.855854 0 0 -0.769772 0 2.043904 0 0 -0.789282 0 2.013577 0 0 -0.568657 -0.755926 0 2.065355 0
193
+ O O145 1 0.80923807 0.33604210 0.00010749 1 0 -0.823594 0 1.85597 0 0 -0.769618 0 2.044143 0 0 -0.789133 0 2.013819 0 0 -0.568578 -0.755769 0 2.065594 0
qmof_database/relaxed_structures/qmof-1cfe255.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GdPH12C13NO11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.30173874
5
+ _cell_length_b 9.58421351
6
+ _cell_length_c 12.31397055
7
+ _cell_angle_alpha 68.73621987
8
+ _cell_angle_beta 91.91049575
9
+ _cell_angle_gamma 89.20585479
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GdPH12C13NO11
12
+ _chemical_formula_sum 'Gd2 P2 H24 C26 N2 O22'
13
+ _cell_volume 802.32387144
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Gd Gd0 1 0.74648387 0.69997325 0.59294234 1 0 2.15761 0 1.75599 0 0 2.067057 0 2.106806 0 0 2.11992 0 2.053347 0 0 1.451176 2.025629 0 2.149913 0
49
+ Gd Gd1 1 0.25353295 0.30004068 0.40706237 1 0 2.157565 0 1.755796 0 0 2.066791 0 2.106873 0 0 2.119881 0 2.053076 0 0 1.451185 2.025362 0 2.14999 0
50
+ P P2 1 0.71448025 0.48038136 0.89541648 1 0 1.553849 0 4.704126 0 0 1.398978 0 5.215029 0 0 1.447386 0 5.176129 0 0 0.37079 1.36479 0 5.241942 0
51
+ P P3 1 0.28552486 0.51961380 0.10458461 1 0 1.553717 0 4.704285 0 0 1.398833 0 5.215218 0 0 1.447228 0 5.176333 0 0 0.370732 1.364651 0 5.242124 0
52
+ H H4 1 0.12306626 0.72966494 0.65871981 1 0 0.456678 0 0.792575 0 0 0.436518 0 0.849051 0 0 0.445654 0 0.835654 0 0 0.334414 0.429886 0 0.857464 0
53
+ H H5 1 0.87695149 0.27033999 0.34128183 1 0 0.456355 0 0.79302 0 0 0.436235 0 0.849416 0 0 0.445372 0 0.83602 0 0 0.334309 0.429607 0 0.85779 0
54
+ H H6 1 0.10457659 0.90116096 0.58681302 1 0 0.451994 0 0.83661 0 0 0.424768 0 0.891805 0 0 0.436014 0 0.875448 0 0 0.307288 0.416773 0 0.903423 0
55
+ H H7 1 0.89544770 0.09884543 0.41318339 1 0 0.45208 0 0.836485 0 0 0.424802 0 0.891782 0 0 0.436057 0 0.875409 0 0 0.307297 0.416805 0 0.903404 0
56
+ H H8 1 0.64062908 0.52913001 0.05261293 1 0 0.433244 0 0.876615 0 0 0.397253 0 0.948007 0 0 0.40907 0 0.930967 0 0 0.304872 0.38916 0 0.959639 0
57
+ H H9 1 0.35936917 0.47087482 0.94737962 1 0 0.433263 0 0.876589 0 0 0.397291 0 0.947955 0 0 0.409107 0 0.930918 0 0 0.304887 0.389198 0 0.959588 0
58
+ H H10 1 0.77513985 0.72631329 0.29153909 1 0 0.395818 0 0.886249 0 0 0.37042 0 0.955637 0 0 0.381708 0 0.943567 0 0 0.307873 0.362377 0 0.964192 0
59
+ H H11 1 0.22484358 0.27367830 0.70845877 1 0 0.39582 0 0.886185 0 0 0.370437 0 0.955538 0 0 0.381755 0 0.943408 0 0 0.307879 0.362397 0 0.96409 0
60
+ H H12 1 0.58370296 0.74350804 0.04167581 1 0 0.329526 0 0.901772 0 0 0.300925 0 0.974366 0 0 0.310657 0 0.966353 0 0 0.317148 0.294001 0 0.980139 0
61
+ H H13 1 0.41628830 0.25648858 0.95832716 1 0 0.329486 0 0.901938 0 0 0.300885 0 0.974499 0 0 0.310616 0 0.966489 0 0 0.317151 0.293962 0 0.98027 0
62
+ H H14 1 0.51292105 0.79267346 0.84641533 1 0 0.107681 0 0.919422 0 0 0.116217 0 0.980288 0 0 0.119588 0 0.976188 0 0 0.137847 0.113694 0 0.983464 0
63
+ H H15 1 0.48707730 0.20732133 0.15358825 1 0 0.107658 0 0.919299 0 0 0.116179 0 0.980204 0 0 0.11955 0 0.976104 0 0 0.137807 0.113657 0 0.983381 0
64
+ H H16 1 0.58376460 0.04656488 0.69624139 1 0 0.115823 0 0.965724 0 0 0.123123 0 1.027164 0 0 0.126366 0 1.02625 0 0 0.113034 0.120865 0 1.027859 0
65
+ H H17 1 0.41623093 0.95342971 0.30375896 1 0 0.115859 0 0.965662 0 0 0.12312 0 1.027155 0 0 0.126364 0 1.026237 0 0 0.113038 0.120861 0 1.027851 0
66
+ H H18 1 0.73074597 0.23292787 0.75954095 1 0 0.122623 0 0.953827 0 0 0.131741 0 1.012864 0 0 0.135697 0 1.008736 0 0 0.117117 0.12889 0 1.015771 0
67
+ H H19 1 0.26924725 0.76706321 0.24046040 1 0 0.122673 0 0.953671 0 0 0.131735 0 1.012754 0 0 0.135686 0 1.008631 0 0 0.117144 0.128886 0 1.015654 0
68
+ H H20 1 0.96698074 0.21719916 0.13851195 1 0 0.115034 0 0.936169 0 0 0.125428 0 0.995608 0 0 0.128656 0 0.994088 0 0 0.109132 0.122907 0 0.997517 0
69
+ H H21 1 0.03302632 0.78279163 0.86149205 1 0 0.114976 0 0.936267 0 0 0.125364 0 0.995692 0 0 0.128588 0 0.99418 0 0 0.109113 0.122842 0 0.9976 0
70
+ H H22 1 0.89288467 0.96483820 0.27453707 1 0 0.119217 0 0.949758 0 0 0.129839 0 1.009068 0 0 0.133449 0 1.007213 0 0 0.109819 0.127183 0 1.010526 0
71
+ H H23 1 0.10711729 0.03514772 0.72546179 1 0 0.119139 0 0.949725 0 0 0.12979 0 1.009028 0 0 0.133373 0 1.007205 0 0 0.109758 0.12713 0 1.010484 0
72
+ H H24 1 0.91604682 0.34923154 0.81506667 1 0 0.150511 0 0.965738 0 0 0.157041 0 1.031865 0 0 0.160514 0 1.029915 0 0 0.111387 0.154432 0 1.033494 0
73
+ H H25 1 0.08395164 0.65076094 0.18493188 1 0 0.150444 0 0.965673 0 0 0.15698 0 1.031822 0 0 0.160451 0 1.029872 0 0 0.111345 0.154375 0 1.033448 0
74
+ H H26 1 0.01721236 0.38508669 0.93366181 1 0 0.171876 0 0.945806 0 0 0.18324 0 0.999335 0 0 0.187019 0 0.997347 0 0 0.116334 0.180934 0 1.000186 0
75
+ H H27 1 0.98278808 0.61491269 0.06633721 1 0 0.171865 0 0.94586 0 0 0.18326 0 0.999351 0 0 0.18704 0 0.99736 0 0 0.116326 0.18095 0 1.000212 0
76
+ C C28 1 0.58459363 0.87758225 0.86917626 1 0 0.176291 0 3.607736 0 0 0.1288 0 3.871878 0 0 0.14237 0 3.88327 0 0 0.082396 0.120297 0 3.864686 0
77
+ C C29 1 0.41539456 0.12241641 0.13082366 1 0 0.176248 0 3.607958 0 0 0.128768 0 3.872075 0 0 0.142334 0 3.883469 0 0 0.082295 0.120266 0 3.864879 0
78
+ C C30 1 0.62564472 0.01717998 0.78730165 1 0 -0.124822 0 3.711631 0 0 -0.13835 0 3.975237 0 0 -0.14703 0 3.993297 0 0 -0.077557 -0.132252 0 3.962482 0
79
+ C C31 1 0.37434039 0.98282190 0.21269894 1 0 -0.124754 0 3.711619 0 0 -0.138277 0 3.975201 0 0 -0.146956 0 3.99326 0 0 -0.077483 -0.132178 0 3.962444 0
80
+ C C32 1 0.71015393 0.12151233 0.82365056 1 0 0.013101 0 3.604837 0 0 -0.019177 0 3.861035 0 0 -0.010865 0 3.87179 0 0 -0.045091 -0.024016 0 3.852614 0
81
+ C C33 1 0.28984388 0.87848575 0.17634719 1 0 0.012936 0 3.604732 0 0 -0.019209 0 3.860882 0 0 -0.010892 0 3.871636 0 0 -0.045092 -0.024044 0 3.852458 0
82
+ C C34 1 0.76287680 0.08670192 0.94245573 1 0 -0.033507 0 3.771223 0 0 -0.020396 0 4.006123 0 0 -0.024669 0 4.031036 0 0 -0.000953 -0.016507 0 3.988061 0
83
+ C C35 1 0.23712422 0.91330425 0.05754215 1 0 -0.033292 0 3.771156 0 0 -0.020299 0 4.006201 0 0 -0.024566 0 4.031103 0 0 -0.000945 -0.016413 0 3.98814 0
84
+ C C36 1 0.85277417 0.18864216 0.98540522 1 0 0.097426 0 3.765602 0 0 0.099762 0 4.018697 0 0 0.100381 0 4.044741 0 0 -0.013483 0.100074 0 4.000757 0
85
+ C C37 1 0.14722896 0.81135853 0.01459669 1 0 0.097414 0 3.765429 0 0 0.099791 0 4.018569 0 0 0.100407 0 4.044616 0 0 -0.013439 0.100105 0 4.000627 0
86
+ C C38 1 0.89702156 0.14127345 0.10399659 1 0 -0.093571 0 3.729805 0 0 -0.119634 0 3.997401 0 0 -0.121811 0 4.019112 0 0 -0.087695 -0.120273 0 3.985006 0
87
+ C C39 1 0.10297736 0.85871570 0.89600456 1 0 -0.093539 0 3.729947 0 0 -0.119597 0 3.997555 0 0 -0.121773 0 4.019259 0 0 -0.087724 -0.120237 0 3.985156 0
88
+ C C40 1 0.85589817 0.99754573 0.18207018 1 0 -0.19393 0 3.758725 0 0 -0.219932 0 4.025418 0 0 -0.225639 0 4.046809 0 0 -0.104914 -0.215688 0 4.011964 0
89
+ C C41 1 0.14409037 0.00245074 0.81793282 1 0 -0.193825 0 3.758752 0 0 -0.219843 0 4.025457 0 0 -0.225528 0 4.046858 0 0 -0.104848 -0.215588 0 4.011988 0
90
+ C C42 1 0.76807834 0.89565657 0.14302330 1 0 0.25426 0 3.856058 0 0 0.239786 0 4.126954 0 0 0.248662 0 4.144831 0 0 0.08681 0.232846 0 4.115791 0
91
+ C C43 1 0.23191477 0.10434455 0.85696702 1 0 0.254328 0 3.855771 0 0 0.239804 0 4.126741 0 0 0.248685 0 4.144618 0 0 0.086811 0.232863 0 4.115574 0
92
+ C C44 1 0.72083476 0.94159398 0.02193786 1 0 0.105092 0 3.712761 0 0 0.092748 0 3.950287 0 0 0.096098 0 3.973019 0 0 0.112134 0.089978 0 3.935448 0
93
+ C C45 1 0.27916860 0.05840445 0.97806309 1 0 0.105151 0 3.712638 0 0 0.092782 0 3.950277 0 0 0.096127 0 3.973016 0 0 0.112169 0.090011 0 3.935436 0
94
+ C C46 1 0.89317317 0.34308443 0.90409619 1 0 -0.510508 0 3.697057 0 0 -0.527896 0 3.935438 0 0 -0.538247 0 3.942469 0 0 -0.169791 -0.520409 0 3.93036 0
95
+ C C47 1 0.10682818 0.65690711 0.09590347 1 0 -0.510506 0 3.697022 0 0 -0.527913 0 3.93538 0 0 -0.538255 0 3.9424 0 0 -0.169768 -0.520429 0 3.9303 0
96
+ C C48 1 0.54348272 0.42909119 0.54790458 1 0 0.566259 0 3.916019 0 0 0.524027 0 4.218259 0 0 0.554493 0 4.208936 0 0 0.216413 0.503231 0 4.223578 0
97
+ C C49 1 0.45652437 0.57091086 0.45209698 1 0 0.566349 0 3.916366 0 0 0.524047 0 4.21865 0 0 0.554525 0 4.20931 0 0 0.216443 0.503215 0 4.224016 0
98
+ C C50 1 0.95927632 0.54038359 0.43749132 1 0 0.567578 0 3.909405 0 0 0.520638 0 4.214797 0 0 0.550299 0 4.206632 0 0 0.222959 0.500322 0 4.219811 0
99
+ C C51 1 0.04071130 0.45961837 0.56250196 1 0 0.567798 0 3.908896 0 0 0.52046 0 4.214739 0 0 0.550126 0 4.206578 0 0 0.222786 0.50014 0 4.219753 0
100
+ C C52 1 0.57481622 0.03996271 0.45680840 1 0 0.560861 0 3.912377 0 0 0.515609 0 4.220144 0 0 0.545578 0 4.211095 0 0 0.223546 0.495177 0 4.225428 0
101
+ C C53 1 0.42517463 0.96003609 0.54318907 1 0 0.560973 0 3.912326 0 0 0.515712 0 4.220083 0 0 0.545696 0 4.211016 0 0 0.223544 0.495259 0 4.225389 0
102
+ N N54 1 0.63028168 0.84487524 0.98156578 1 0 -0.248602 0 3.455031 0 0 -0.179305 0 3.682105 0 0 -0.195383 0 3.697955 0 0 -0.33844 -0.16934 0 3.672227 0
103
+ N N55 1 0.36971096 0.15512030 0.01843347 1 0 -0.248672 0 3.45567 0 0 -0.179335 0 3.682714 0 0 -0.195408 0 3.698569 0 0 -0.33841 -0.169374 0 3.67285 0
104
+ O O56 1 0.74679375 0.62062075 0.78760796 1 0 -0.949378 0 1.949856 0 0 -0.888629 0 2.231182 0 0 -0.915474 0 2.210273 0 0 -0.494332 -0.868319 0 2.245326 0
105
+ O O57 1 0.25321146 0.37938335 0.21238486 1 0 -0.949373 0 1.950014 0 0 -0.888587 0 2.231384 0 0 -0.915479 0 2.210467 0 0 -0.494268 -0.868275 0 2.245526 0
106
+ O O58 1 0.03151539 0.80992996 0.62292768 1 0 -0.89523 0 1.820734 0 0 -0.856452 0 2.005695 0 0 -0.874973 0 1.97282 0 0 -0.627654 -0.842991 0 2.02807 0
107
+ O O59 1 0.96849985 0.19007607 0.37708580 1 0 -0.894879 0 1.821051 0 0 -0.856051 0 2.006041 0 0 -0.874613 0 1.973143 0 0 -0.627494 -0.842587 0 2.028393 0
108
+ O O60 1 0.75533606 0.51365257 0.01106408 1 0 -0.759185 0 2.001222 0 0 -0.683184 0 2.223158 0 0 -0.704681 0 2.199361 0 0 -0.387193 -0.667722 0 2.239858 0
109
+ O O61 1 0.24467063 0.48635049 0.98892825 1 0 -0.759186 0 2.001221 0 0 -0.683154 0 2.223065 0 0 -0.704628 0 2.199254 0 0 -0.387198 -0.667692 0 2.239764 0
110
+ O O62 1 0.52193626 0.41991884 0.89671342 1 0 -0.854307 0 1.975636 0 0 -0.77618 0 2.219914 0 0 -0.800572 0 2.200083 0 0 -0.365477 -0.758898 0 2.233345 0
111
+ O O63 1 0.47806248 0.58008266 0.10328253 1 0 -0.854223 0 1.975695 0 0 -0.776104 0 2.220008 0 0 -0.800489 0 2.200177 0 0 -0.365449 -0.75882 0 2.233435 0
112
+ O O64 1 0.72202010 0.75680732 0.20916844 1 0 -0.481254 0 2.146745 0 0 -0.430517 0 2.360988 0 0 -0.450214 0 2.35376 0 0 -0.339034 -0.41689 0 2.36572 0
113
+ O O65 1 0.27797515 0.24318832 0.79082674 1 0 -0.481241 0 2.14675 0 0 -0.430446 0 2.360918 0 0 -0.450159 0 2.353649 0 0 -0.338931 -0.41682 0 2.365648 0
114
+ O O66 1 0.65223515 0.45192736 0.62184373 1 0 -0.654458 0 2.080453 0 0 -0.612892 0 2.320463 0 0 -0.637833 0 2.312161 0 0 -0.365839 -0.594744 0 2.325611 0
115
+ O O67 1 0.34781237 0.54807266 0.37817017 1 0 -0.654287 0 2.080984 0 0 -0.61263 0 2.320983 0 0 -0.637601 0 2.312667 0 0 -0.365822 -0.594492 0 2.326183 0
116
+ O O68 1 0.50025686 0.30373544 0.54390457 1 0 -0.646168 0 2.048253 0 0 -0.608136 0 2.28816 0 0 -0.632459 0 2.280764 0 0 -0.361708 -0.59049 0 2.292586 0
117
+ O O69 1 0.49975387 0.69627136 0.45609890 1 0 -0.646222 0 2.047947 0 0 -0.608208 0 2.287874 0 0 -0.632507 0 2.28048 0 0 -0.361695 -0.590549 0 2.292317 0
118
+ O O70 1 0.86938269 0.66247451 0.42127712 1 0 -0.67149 0 2.101975 0 0 -0.624229 0 2.33634 0 0 -0.650046 0 2.328093 0 0 -0.34958 -0.605924 0 2.341687 0
119
+ O O71 1 0.13058722 0.33754001 0.57872211 1 0 -0.671411 0 2.102207 0 0 -0.624016 0 2.336755 0 0 -0.649875 0 2.328492 0 0 -0.34946 -0.605715 0 2.342103 0
120
+ O O72 1 0.98551331 0.48175606 0.36311711 1 0 -0.613034 0 2.043308 0 0 -0.571745 0 2.276359 0 0 -0.594416 0 2.267625 0 0 -0.332988 -0.555802 0 2.282157 0
121
+ O O73 1 0.01447121 0.51826504 0.63689011 1 0 -0.613224 0 2.042622 0 0 -0.57186 0 2.275875 0 0 -0.594515 0 2.267147 0 0 -0.333008 -0.555907 0 2.281662 0
122
+ O O74 1 0.72772676 0.96737957 0.46991180 1 0 -0.671115 0 2.035189 0 0 -0.622206 0 2.266449 0 0 -0.647746 0 2.256318 0 0 -0.353375 -0.60401 0 2.273183 0
123
+ O O75 1 0.27227572 0.03261430 0.53008883 1 0 -0.671064 0 2.03539 0 0 -0.622134 0 2.266643 0 0 -0.647708 0 2.256501 0 0 -0.353343 -0.603932 0 2.273382 0
124
+ O O76 1 0.53499741 0.16735712 0.38195551 1 0 -0.622059 0 2.014398 0 0 -0.585186 0 2.248808 0 0 -0.607737 0 2.23958 0 0 -0.337515 -0.569289 0 2.255434 0
125
+ O O77 1 0.46499645 0.83264078 0.61804713 1 0 -0.622135 0 2.014201 0 0 -0.585277 0 2.248588 0 0 -0.607798 0 2.239356 0 0 -0.337514 -0.569373 0 2.255221 0
qmof_database/relaxed_structures/qmof-21c86a2.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH4C6N5O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.86540767
5
+ _cell_length_b 8.44149438
6
+ _cell_length_c 17.89922870
7
+ _cell_angle_alpha 90.00130538
8
+ _cell_angle_beta 90.72740494
9
+ _cell_angle_gamma 90.00022064
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH4C6N5O3
12
+ _chemical_formula_sum 'Ag4 H16 C24 N20 O12'
13
+ _cell_volume 886.16961457
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 0.52176088 0.94565773 0.84976452 1 0 0.615514 0 1.408837 0 0 0.485583 0 1.86654 0 0 0.511616 0 1.816191 0 0 0.488193 0.468451 0 1.900937 0
49
+ Ag Ag1 1 0.47820160 0.44567423 0.65023630 1 0 0.615524 0 1.408831 0 0 0.485591 0 1.866559 0 0 0.511633 0 1.816201 0 0 0.48822 0.468456 0 1.900958 0
50
+ Ag Ag2 1 0.47822665 0.05433339 0.15023032 1 0 0.615544 0 1.409006 0 0 0.485626 0 1.866682 0 0 0.511633 0 1.816372 0 0 0.488244 0.468498 0 1.901079 0
51
+ Ag Ag3 1 0.52176728 0.55434414 0.34975716 1 0 0.615522 0 1.40869 0 0 0.485586 0 1.866382 0 0 0.511626 0 1.816034 0 0 0.48817 0.468452 0 1.900776 0
52
+ H H4 1 0.17405298 0.63624474 0.78289465 1 0 0.132529 0 0.933398 0 0 0.138051 0 0.997972 0 0 0.141405 0 0.993489 0 0 0.149106 0.135445 0 1.001446 0
53
+ H H5 1 0.82591030 0.13626314 0.71710655 1 0 0.132665 0 0.933335 0 0 0.1381 0 0.997979 0 0 0.141447 0 0.993511 0 0 0.149116 0.135494 0 1.001456 0
54
+ H H6 1 0.82593192 0.36373454 0.21711077 1 0 0.132563 0 0.933626 0 0 0.137937 0 0.998326 0 0 0.141284 0 0.993857 0 0 0.149085 0.13533 0 1.001801 0
55
+ H H7 1 0.17407319 0.86375760 0.28289549 1 0 0.132519 0 0.933469 0 0 0.138002 0 0.99805 0 0 0.141351 0 0.993578 0 0 0.14911 0.135398 0 1.001523 0
56
+ H H8 1 0.84635773 0.45396828 0.79300595 1 0 0.132946 0 0.943401 0 0 0.146274 0 1.014407 0 0 0.148818 0 1.011838 0 0 0.115986 0.14422 0 1.016481 0
57
+ H H9 1 0.15362591 0.95398041 0.70699155 1 0 0.13284 0 0.94332 0 0 0.146197 0 1.014297 0 0 0.14874 0 1.01173 0 0 0.115975 0.144144 0 1.01637 0
58
+ H H10 1 0.15362902 0.54601455 0.20699782 1 0 0.13299 0 0.943415 0 0 0.146335 0 1.014391 0 0 0.148878 0 1.011822 0 0 0.115999 0.144279 0 1.016469 0
59
+ H H11 1 0.84636805 0.04603678 0.29300784 1 0 0.133 0 0.943397 0 0 0.146354 0 1.014365 0 0 0.148897 0 1.011795 0 0 0.116039 0.144297 0 1.016444 0
60
+ H H12 1 0.62056497 0.53536949 0.84861416 1 0 0.119407 0 0.938912 0 0 0.133319 0 1.011573 0 0 0.134183 0 1.011031 0 0 0.108047 0.132541 0 1.012141 0
61
+ H H13 1 0.37940763 0.03538028 0.65138235 1 0 0.119345 0 0.938922 0 0 0.133266 0 1.011595 0 0 0.13413 0 1.011054 0 0 0.108031 0.13249 0 1.012163 0
62
+ H H14 1 0.37941896 0.46461216 0.15138286 1 0 0.119361 0 0.938933 0 0 0.133331 0 1.011566 0 0 0.134196 0 1.011022 0 0 0.108041 0.132553 0 1.012135 0
63
+ H H15 1 0.62061165 0.96462980 0.34862018 1 0 0.119383 0 0.938938 0 0 0.133282 0 1.011699 0 0 0.134145 0 1.011157 0 0 0.108039 0.132505 0 1.01227 0
64
+ H H16 1 0.80221814 0.38348852 0.88507044 1 0 0.118156 0 0.935611 0 0 0.136782 0 1.000174 0 0 0.136767 0 1.000971 0 0 0.108432 0.136749 0 0.999656 0
65
+ H H17 1 0.19775035 0.88348987 0.61492595 1 0 0.118061 0 0.935614 0 0 0.136651 0 1.000225 0 0 0.136637 0 1.00102 0 0 0.108436 0.136618 0 0.999706 0
66
+ H H18 1 0.19778731 0.61650616 0.11493414 1 0 0.118198 0 0.935503 0 0 0.136851 0 1.000059 0 0 0.136836 0 1.000858 0 0 0.108484 0.136817 0 0.999539 0
67
+ H H19 1 0.80224240 0.11650362 0.38506784 1 0 0.118042 0 0.935664 0 0 0.136718 0 1.000191 0 0 0.136703 0 1.000987 0 0 0.108463 0.136685 0 0.999673 0
68
+ C C20 1 0.13344140 0.66970158 0.83964812 1 0 0.228565 0 3.569185 0 0 0.158214 0 3.848338 0 0 0.173336 0 3.858525 0 0 0.175963 0.148095 0 3.841678 0
69
+ C C21 1 0.86654359 0.16968427 0.66035684 1 0 0.228406 0 3.568814 0 0 0.158076 0 3.848088 0 0 0.173201 0 3.858273 0 0 0.175928 0.147953 0 3.841431 0
70
+ C C22 1 0.86653230 0.33031561 0.16036833 1 0 0.22877 0 3.568322 0 0 0.158503 0 3.847509 0 0 0.173635 0 3.857679 0 0 0.176057 0.148381 0 3.840854 0
71
+ C C23 1 0.13348592 0.83030212 0.33964583 1 0 0.228864 0 3.569299 0 0 0.15852 0 3.848484 0 0 0.173645 0 3.858663 0 0 0.176076 0.148399 0 3.841824 0
72
+ C C24 1 0.13797352 0.78022316 0.94874902 1 0 0.089027 0 3.88673 0 0 0.080939 0 4.141345 0 0 0.082868 0 4.159719 0 0 0.111396 0.079694 0 4.129146 0
73
+ C C25 1 0.86201382 0.28019938 0.55124941 1 0 0.089005 0 3.886672 0 0 0.080909 0 4.141276 0 0 0.082846 0 4.159641 0 0 0.111294 0.079632 0 4.129122 0
74
+ C C26 1 0.86200174 0.21979047 0.05124956 1 0 0.088848 0 3.886863 0 0 0.080723 0 4.141623 0 0 0.082663 0 4.159998 0 0 0.11121 0.079474 0 4.129431 0
75
+ C C27 1 0.13802265 0.71978345 0.44875168 1 0 0.089007 0 3.886661 0 0 0.080878 0 4.141441 0 0 0.082828 0 4.15982 0 0 0.111304 0.079608 0 4.129272 0
76
+ C C28 1 0.20943819 0.87704426 0.00845566 1 0 0.303134 0 3.724887 0 0 0.281713 0 3.996167 0 0 0.29568 0 4.010811 0 0 0.214017 0.271919 0 3.9868 0
77
+ C C29 1 0.79049368 0.37702848 0.49155624 1 0 0.303191 0 3.724708 0 0 0.281777 0 3.995978 0 0 0.295737 0 4.010627 0 0 0.214198 0.271995 0 3.986617 0
78
+ C C30 1 0.79050288 0.12297885 0.99154357 1 0 0.303224 0 3.725039 0 0 0.281832 0 3.996302 0 0 0.295796 0 4.010946 0 0 0.214209 0.272042 0 3.986937 0
79
+ C C31 1 0.20950802 0.62296738 0.50845220 1 0 0.303167 0 3.725067 0 0 0.2818 0 3.996311 0 0 0.295765 0 4.010956 0 0 0.214157 0.272013 0 3.98695 0
80
+ C C32 1 0.95047724 0.67771750 0.94658503 1 0 0.035584 0 3.824375 0 0 0.019044 0 4.073545 0 0 0.022632 0 4.09021 0 0 0.114362 0.016586 0 4.062586 0
81
+ C C33 1 0.04951059 0.17770461 0.55341132 1 0 0.035598 0 3.823728 0 0 0.019085 0 4.072888 0 0 0.022675 0 4.089537 0 0 0.114265 0.016639 0 4.061934 0
82
+ C C34 1 0.04948731 0.32229021 0.05341900 1 0 0.035858 0 3.824042 0 0 0.019165 0 4.073425 0 0 0.022729 0 4.090122 0 0 0.114328 0.016711 0 4.062463 0
83
+ C C35 1 0.95053503 0.82228770 0.44658262 1 0 0.035862 0 3.824438 0 0 0.019139 0 4.073869 0 0 0.022669 0 4.09061 0 0 0.114361 0.0167 0 4.062894 0
84
+ C C36 1 0.78363049 0.64875600 0.00040007 1 0 0.240904 0 3.775147 0 0 0.226837 0 4.060773 0 0 0.23599 0 4.077668 0 0 0.185794 0.220521 0 4.049693 0
85
+ C C37 1 0.21638597 0.14873763 0.49959509 1 0 0.240348 0 3.774846 0 0 0.226263 0 4.06051 0 0 0.235406 0 4.07743 0 0 0.18556 0.219954 0 4.049414 0
86
+ C C38 1 0.21634180 0.35127659 0.99959344 1 0 0.240498 0 3.775356 0 0 0.226462 0 4.061048 0 0 0.235618 0 4.077957 0 0 0.185769 0.22015 0 4.049961 0
87
+ C C39 1 0.78366803 0.85126297 0.50040064 1 0 0.240699 0 3.774957 0 0 0.226699 0 4.060628 0 0 0.235868 0 4.077552 0 0 0.185819 0.220381 0 4.049535 0
88
+ C C40 1 0.79422139 0.48809454 0.84909486 1 0 -0.175762 0 3.589397 0 0 -0.281756 0 3.840559 0 0 -0.2778 0 3.848098 0 0 -0.133311 -0.284139 0 3.835632 0
89
+ C C41 1 0.20576423 0.98810036 0.65089833 1 0 -0.17553 0 3.589337 0 0 -0.281578 0 3.840646 0 0 -0.277622 0 3.848189 0 0 -0.13327 -0.283965 0 3.835719 0
90
+ C C42 1 0.20577393 0.51189895 0.15090846 1 0 -0.175745 0 3.589498 0 0 -0.281863 0 3.840745 0 0 -0.277905 0 3.848281 0 0 -0.13339 -0.284248 0 3.835819 0
91
+ C C43 1 0.79425944 0.01190498 0.34909308 1 0 -0.175556 0 3.58936 0 0 -0.281717 0 3.840718 0 0 -0.277756 0 3.848247 0 0 -0.133433 -0.284105 0 3.835798 0
92
+ N N44 1 0.24845228 0.77384194 0.88150955 1 0 -0.361629 0 3.231364 0 0 -0.301832 0 3.54814 0 0 -0.32027 0 3.558011 0 0 -0.335853 -0.289491 0 3.541348 0
93
+ N N45 1 0.75152806 0.27383168 0.61848744 1 0 -0.361657 0 3.23091 0 0 -0.301811 0 3.547589 0 0 -0.320254 0 3.557459 0 0 -0.335761 -0.289458 0 3.540805 0
94
+ N N46 1 0.75151465 0.22616340 0.11848668 1 0 -0.361694 0 3.230668 0 0 -0.30184 0 3.54742 0 0 -0.320278 0 3.55728 0 0 -0.335857 -0.289496 0 3.540629 0
95
+ N N47 1 0.24849146 0.72616774 0.38151230 1 0 -0.361748 0 3.231379 0 0 -0.301869 0 3.548145 0 0 -0.320306 0 3.558007 0 0 -0.335904 -0.289519 0 3.541359 0
96
+ N N48 1 0.64693311 0.62702940 0.04621996 1 0 -0.325756 0 2.558201 0 0 -0.308654 0 2.788487 0 0 -0.317284 0 2.803629 0 0 -0.271251 -0.303125 0 2.778598 0
97
+ N N49 1 0.35308435 0.12702286 0.45377163 1 0 -0.325244 0 2.558099 0 0 -0.308088 0 2.788342 0 0 -0.31672 0 2.803494 0 0 -0.270939 -0.302559 0 2.778448 0
98
+ N N50 1 0.35304381 0.37297949 0.95377921 1 0 -0.325433 0 2.558848 0 0 -0.308289 0 2.789095 0 0 -0.316921 0 2.804238 0 0 -0.271184 -0.302761 0 2.779207 0
99
+ N N51 1 0.64696137 0.87296352 0.54622120 1 0 -0.325664 0 2.558118 0 0 -0.308533 0 2.788396 0 0 -0.317163 0 2.803538 0 0 -0.271259 -0.303005 0 2.778507 0
100
+ N N52 1 0.26533685 0.95724826 0.05852079 1 0 -0.379595 0 2.889257 0 0 -0.335567 0 3.193486 0 0 -0.348426 0 3.195406 0 0 -0.314806 -0.327471 0 3.192823 0
101
+ N N53 1 0.73466953 0.45722618 0.44148222 1 0 -0.379644 0 2.888872 0 0 -0.335623 0 3.193017 0 0 -0.348482 0 3.194942 0 0 -0.314866 -0.327527 0 3.192348 0
102
+ N N54 1 0.73463997 0.04278078 0.94147949 1 0 -0.37963 0 2.889506 0 0 -0.335597 0 3.193656 0 0 -0.348459 0 3.195579 0 0 -0.314895 -0.327499 0 3.192992 0
103
+ N N55 1 0.26535691 0.54276139 0.55851649 1 0 -0.37964 0 2.889511 0 0 -0.335607 0 3.193692 0 0 -0.34847 0 3.195615 0 0 -0.314911 -0.327511 0 3.193025 0
104
+ N N56 1 0.95354702 0.60837202 0.87680883 1 0 -0.034103 0 3.529776 0 0 0.061124 0 3.749889 0 0 0.045359 0 3.776445 0 0 -0.217911 0.071385 0 3.732066 0
105
+ N N57 1 0.04644050 0.10836019 0.62319279 1 0 -0.034008 0 3.529587 0 0 0.061245 0 3.749638 0 0 0.045479 0 3.776195 0 0 -0.217953 0.071507 0 3.731809 0
106
+ N N58 1 0.04644650 0.39163687 0.12319559 1 0 -0.03439 0 3.529821 0 0 0.06097 0 3.749909 0 0 0.045209 0 3.776467 0 0 -0.217889 0.071232 0 3.73208 0
107
+ N N59 1 0.95357907 0.89162856 0.37680639 1 0 -0.034518 0 3.530227 0 0 0.060817 0 3.750402 0 0 0.045068 0 3.776967 0 0 -0.217922 0.071076 0 3.732573 0
108
+ N N60 1 0.28354215 0.24020496 0.78487653 1 0 0.693122 0 4.144409 0 0 0.73303 0 4.413241 0 0 0.762147 0 4.42086 0 0 0.090885 0.713414 0 4.407385 0
109
+ N N61 1 0.71643794 0.74020923 0.71512480 1 0 0.693236 0 4.144324 0 0 0.733295 0 4.412958 0 0 0.762412 0 4.420573 0 0 0.090963 0.713677 0 4.407104 0
110
+ N N62 1 0.71647231 0.75978971 0.21512258 1 0 0.693091 0 4.144668 0 0 0.733018 0 4.413472 0 0 0.762136 0 4.421087 0 0 0.090762 0.713402 0 4.407614 0
111
+ N N63 1 0.28356108 0.25978426 0.28487522 1 0 0.693337 0 4.144152 0 0 0.733305 0 4.412895 0 0 0.762422 0 4.420508 0 0 0.091018 0.713688 0 4.407038 0
112
+ O O64 1 0.21899459 0.36251092 0.74800857 1 0 -0.490621 0 1.829257 0 0 -0.465583 0 2.07127 0 0 -0.48515 0 2.06193 0 0 -0.203598 -0.45166 0 2.077266 0
113
+ O O65 1 0.78098943 0.86250925 0.75199396 1 0 -0.490601 0 1.82921 0 0 -0.4656 0 2.071154 0 0 -0.485163 0 2.061809 0 0 -0.203546 -0.451681 0 2.077157 0
114
+ O O66 1 0.78100780 0.63748849 0.25199205 1 0 -0.490545 0 1.829328 0 0 -0.465511 0 2.071291 0 0 -0.485076 0 2.06195 0 0 -0.203511 -0.45159 0 2.077288 0
115
+ O O67 1 0.21900287 0.13748661 0.24800486 1 0 -0.490585 0 1.829257 0 0 -0.465552 0 2.071223 0 0 -0.485108 0 2.061878 0 0 -0.203505 -0.451632 0 2.077223 0
116
+ O O68 1 0.49201081 0.19703225 0.78144263 1 0 -0.490154 0 1.821983 0 0 -0.462754 0 2.061332 0 0 -0.482051 0 2.051431 0 0 -0.199952 -0.449132 0 2.067832 0
117
+ O O69 1 0.50797080 0.69703941 0.71855715 1 0 -0.490143 0 1.822064 0 0 -0.462862 0 2.061487 0 0 -0.48217 0 2.051591 0 0 -0.199985 -0.449234 0 2.067984 0
118
+ O O70 1 0.50801051 0.80297309 0.21855602 1 0 -0.490212 0 1.822226 0 0 -0.462795 0 2.061561 0 0 -0.482092 0 2.051658 0 0 -0.19994 -0.449173 0 2.06806 0
119
+ O O71 1 0.49203684 0.30295289 0.28144187 1 0 -0.490242 0 1.821918 0 0 -0.462918 0 2.061327 0 0 -0.482223 0 2.051433 0 0 -0.200032 -0.44929 0 2.067822 0
120
+ O O72 1 0.14305903 0.16295534 0.82254498 1 0 -0.451254 0 1.740547 0 0 -0.44475 0 1.95299 0 0 -0.459788 0 1.947342 0 0 -0.185503 -0.433991 0 1.956537 0
121
+ O O73 1 0.85691417 0.66295304 0.67745455 1 0 -0.45141 0 1.740582 0 0 -0.44494 0 1.952975 0 0 -0.459991 0 1.947354 0 0 -0.185624 -0.434181 0 1.956519 0
122
+ O O74 1 0.85695752 0.83702986 0.17744969 1 0 -0.45131 0 1.740616 0 0 -0.444798 0 1.953024 0 0 -0.459836 0 1.947382 0 0 -0.185508 -0.434039 0 1.95657 0
123
+ O O75 1 0.14308806 0.33704282 0.32254775 1 0 -0.451428 0 1.740414 0 0 -0.444928 0 1.9528 0 0 -0.459978 0 1.947184 0 0 -0.185643 -0.434168 0 1.956345 0
qmof_database/relaxed_structures/qmof-233496c.cif ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuPH4C2O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.22937002
5
+ _cell_length_b 6.65045240
6
+ _cell_length_c 10.55353591
7
+ _cell_angle_alpha 108.31443851
8
+ _cell_angle_beta 92.70534552
9
+ _cell_angle_gamma 89.99364073
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuPH4C2O3
12
+ _chemical_formula_sum 'Cu2 P2 H8 C4 O6'
13
+ _cell_volume 281.45754879
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 0.50001438 0.99999749 0.49999902 1 1.127331 0.601327 0.760091 1.03601 0.74927 2.050109 0.603
35
+ Cu Cu1 1 0.49999455 0.49998835 0.50000015 1 1.128863 0.601358 0.759933 1.036462 0.749424 2.049027 0.603
36
+ P P2 1 0.97557624 0.17412227 0.34807173 1 3.241721 0.008249 0.320707 1.284192 0.013855 5.355291 0.004
37
+ P P3 1 0.02441988 0.82586276 0.65192899 1 3.241529 0.00825 0.320722 1.284314 0.013854 5.355037 0.004
38
+ H H4 1 0.30428439 0.96158955 0.18742877 1 0.048693 0.002717 0.109275 0.146005 0.00127 0.9883 0.002
39
+ H H5 1 0.76108967 0.90224023 0.06955942 1 0.016717 0.000424 0.093013 0.086265 0.000215 0.98117 0.0
40
+ H H6 1 0.69620050 0.77340453 0.81276389 1 0.057074 0.002698 0.109074 0.146073 0.001269 0.987866 0.002
41
+ H H7 1 0.23913289 0.83252107 0.93080845 1 0.019121 0.000422 0.092823 0.085772 0.000214 0.980983 0.0
42
+ H H8 1 0.69572108 0.03841080 0.81257303 1 0.048684 0.002716 0.109279 0.146019 0.001269 0.988332 0.002
43
+ H H9 1 0.23890635 0.09775652 0.93044192 1 0.016728 0.000424 0.093011 0.086278 0.000215 0.98119 0.0
44
+ H H10 1 0.30379308 0.22659378 0.18723584 1 0.057062 0.002696 0.109083 0.146078 0.001268 0.987915 0.002
45
+ H H11 1 0.76086068 0.16747724 0.06919128 1 0.019079 0.000422 0.09281 0.085762 0.000214 0.980979 0.0
46
+ C C12 1 0.14825537 0.09392615 0.18717545 1 -0.456322 0.020406 -0.164852 -0.43587 0.012578 3.907949 0.013
47
+ C C13 1 0.91566234 0.03303300 0.06581121 1 0.017646 0.000474 -0.158126 -0.090379 0.000208 3.93137 0.0
48
+ C C14 1 0.85174293 0.90608014 0.81282592 1 -0.456207 0.020406 -0.164842 -0.435912 0.012578 3.907858 0.013
49
+ C C15 1 0.08433612 0.96697233 0.93419396 1 -0.006153 0.000491 -0.158089 -0.090333 0.000208 3.931298 0.0
50
+ O O16 1 0.78813046 0.98402725 0.36070604 1 -1.37222 0.09935 -0.385073 -0.736944 0.05995 2.314733 0.085
51
+ O O17 1 0.21213580 0.62319112 0.63941425 1 -1.374656 0.099556 -0.384792 -0.737146 0.060141 2.313276 0.085
52
+ O O18 1 0.21187735 0.01598896 0.63929895 1 -1.372063 0.099424 -0.385073 -0.736948 0.059994 2.314263 0.085
53
+ O O19 1 0.78786213 0.37682058 0.36057986 1 -1.374442 0.099625 -0.384744 -0.737019 0.060183 2.312845 0.085
54
+ O O20 1 0.26055987 0.22850676 0.45685582 1 -1.314167 0.16428 -0.392152 -0.784385 0.10091 2.591744 0.147
55
+ O O21 1 0.73943596 0.77149445 0.54314205 1 -1.314022 0.164283 -0.392078 -0.784294 0.100913 2.591547 0.147
qmof_database/relaxed_structures/qmof-25451e6.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GdH7C8O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.22316289
5
+ _cell_length_b 7.67295078
6
+ _cell_length_c 17.37204303
7
+ _cell_angle_alpha 92.13472392
8
+ _cell_angle_beta 89.99995411
9
+ _cell_angle_gamma 90.00011309
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GdH7C8O7
12
+ _chemical_formula_sum 'Gd4 H28 C32 O28'
13
+ _cell_volume 962.14208975
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
+ Gd Gd0 1 0.50797017 0.85631535 0.74644962 1 0 2.2114 0 1.769104 0 0 2.118883 0 2.121642 0 0 2.174528 0 2.06533 0 0 1.492173 2.074756 0 2.168271 0
49
+ Gd Gd1 1 0.00797014 0.64368544 0.75355091 1 0 2.211383 0 1.769103 0 0 2.118861 0 2.121643 0 0 2.17451 0 2.065325 0 0 1.492177 2.074723 0 2.1683 0
50
+ Gd Gd2 1 0.49203090 0.14368360 0.25354945 1 0 2.211417 0 1.769028 0 0 2.118949 0 2.121495 0 0 2.174598 0 2.065177 0 0 1.492172 2.07477 0 2.168211 0
51
+ Gd Gd3 1 0.99202954 0.35631482 0.24644991 1 0 2.211396 0 1.769074 0 0 2.118915 0 2.12156 0 0 2.174566 0 2.065235 0 0 1.492176 2.07479 0 2.168177 0
52
+ H H4 1 0.18309772 0.03684936 0.80220203 1 0 0.44199 0 0.855696 0 0 0.412603 0 0.91682 0 0 0.423611 0 0.900821 0 0 0.304783 0.404748 0 0.928209 0
53
+ H H5 1 0.68309807 0.46315079 0.69779730 1 0 0.441995 0 0.855688 0 0 0.412605 0 0.916822 0 0 0.423613 0 0.900823 0 0 0.30479 0.404748 0 0.928214 0
54
+ H H6 1 0.81690334 0.96315220 0.19779708 1 0 0.441969 0 0.855724 0 0 0.412583 0 0.916847 0 0 0.423592 0 0.900848 0 0 0.304777 0.404728 0 0.928237 0
55
+ H H7 1 0.31690300 0.53684817 0.30220293 1 0 0.441998 0 0.855682 0 0 0.412615 0 0.916801 0 0 0.423623 0 0.900802 0 0 0.304787 0.40476 0 0.928191 0
56
+ H H8 1 0.30963249 0.20801200 0.80787697 1 0 0.458658 0 0.823179 0 0 0.433362 0 0.874253 0 0 0.443871 0 0.859078 0 0 0.310605 0.425854 0 0.885099 0
57
+ H H9 1 0.80963249 0.29198838 0.69212290 1 0 0.458641 0 0.8232 0 0 0.433347 0 0.874272 0 0 0.443856 0 0.859097 0 0 0.310606 0.42584 0 0.885117 0
58
+ H H10 1 0.69036719 0.79198825 0.19212270 1 0 0.458655 0 0.82318 0 0 0.433362 0 0.874249 0 0 0.443871 0 0.859074 0 0 0.310614 0.425854 0 0.885096 0
59
+ H H11 1 0.19036857 0.70800927 0.30787730 1 0 0.458701 0 0.82312 0 0 0.43335 0 0.874278 0 0 0.443858 0 0.859103 0 0 0.310591 0.425842 0 0.885124 0
60
+ H H12 1 0.66286704 0.03465984 0.52059214 1 0 0.126472 0 0.940821 0 0 0.133425 0 1.005816 0 0 0.137763 0 1.002598 0 0 0.119554 0.130241 0 1.008359 0
61
+ H H13 1 0.16286587 0.46534027 0.97940720 1 0 0.126483 0 0.940813 0 0 0.133476 0 1.005768 0 0 0.137815 0 1.002545 0 0 0.119553 0.13029 0 1.008311 0
62
+ H H14 1 0.33713402 0.96534041 0.47940753 1 0 0.126473 0 0.940784 0 0 0.133466 0 1.005756 0 0 0.137805 0 1.002534 0 0 0.119561 0.13028 0 1.008301 0
63
+ H H15 1 0.83713381 0.53465999 0.02059305 1 0 0.126461 0 0.940777 0 0 0.133452 0 1.005751 0 0 0.137791 0 1.002528 0 0 0.119548 0.130267 0 1.008295 0
64
+ H H16 1 0.29442620 0.29825522 0.55495943 1 0 0.100365 0 0.938096 0 0 0.116771 0 0.994165 0 0 0.118145 0 0.994623 0 0 0.0965 0.115774 0 0.993933 0
65
+ H H17 1 0.79442414 0.20174775 0.94504106 1 0 0.100323 0 0.938106 0 0 0.116744 0 0.994168 0 0 0.11812 0 0.994623 0 0 0.096489 0.115748 0 0.993932 0
66
+ H H18 1 0.70557625 0.70174765 0.44504086 1 0 0.100357 0 0.938089 0 0 0.116777 0 0.994151 0 0 0.118152 0 0.994606 0 0 0.096506 0.115781 0 0.993918 0
67
+ H H19 1 0.20557693 0.79825251 0.05495918 1 0 0.100348 0 0.93806 0 0 0.116755 0 0.994139 0 0 0.118132 0 0.994592 0 0 0.096491 0.11576 0 0.993905 0
68
+ H H20 1 0.48783167 0.24756684 0.61230170 1 0 0.113713 0 0.946737 0 0 0.12661 0 1.010144 0 0 0.128981 0 1.009321 0 0 0.104501 0.124916 0 1.01082 0
69
+ H H21 1 0.98783121 0.25243387 0.88769869 1 0 0.113693 0 0.94673 0 0 0.12659 0 1.010148 0 0 0.128959 0 1.009325 0 0 0.104487 0.124895 0 1.010824 0
70
+ H H22 1 0.51216940 0.75243342 0.38769854 1 0 0.1137 0 0.946773 0 0 0.126595 0 1.010193 0 0 0.128965 0 1.00937 0 0 0.104489 0.1249 0 1.010867 0
71
+ H H23 1 0.01216847 0.74756769 0.11230158 1 0 0.113696 0 0.946718 0 0 0.126595 0 1.010128 0 0 0.128966 0 1.009304 0 0 0.104493 0.124901 0 1.010804 0
72
+ H H24 1 0.60122264 0.32591034 0.48703543 1 0 0.062229 0 0.961319 0 0 0.080757 0 1.023671 0 0 0.080881 0 1.02528 0 0 0.087187 0.080614 0 1.022608 0
73
+ H H25 1 0.10122176 0.17409129 0.01296526 1 0 0.062293 0 0.961355 0 0 0.080809 0 1.023701 0 0 0.080932 0 1.025309 0 0 0.087205 0.080664 0 1.022637 0
74
+ H H26 1 0.39877704 0.67408992 0.51296482 1 0 0.062273 0 0.961345 0 0 0.08079 0 1.023684 0 0 0.080913 0 1.025293 0 0 0.087206 0.080647 0 1.022622 0
75
+ H H27 1 0.89877654 0.82590898 0.98703499 1 0 0.06222 0 0.961315 0 0 0.080747 0 1.023674 0 0 0.08087 0 1.025283 0 0 0.087184 0.080604 0 1.022613 0
76
+ H H28 1 0.66785561 0.49265854 0.55439529 1 0 0.075183 0 0.927819 0 0 0.093883 0 0.985484 0 0 0.09561 0 0.984824 0 0 0.095335 0.092545 0 0.986144 0
77
+ H H29 1 0.16785631 0.00734028 0.94560518 1 0 0.075174 0 0.927886 0 0 0.093892 0 0.985511 0 0 0.095618 0 0.984852 0 0 0.095338 0.092554 0 0.986171 0
78
+ H H30 1 0.33214407 0.50734172 0.44560496 1 0 0.075147 0 0.927791 0 0 0.09383 0 0.985468 0 0 0.095556 0 0.984807 0 0 0.095301 0.092493 0 0.986126 0
79
+ H H31 1 0.83214337 0.99265867 0.05439504 1 0 0.075177 0 0.927811 0 0 0.093882 0 0.985471 0 0 0.095609 0 0.98481 0 0 0.095329 0.092544 0 0.986131 0
80
+ C C32 1 0.92279981 0.97181396 0.57306158 1 0 -0.029164 0 3.654065 0 0 -0.016353 0 3.888102 0 0 -0.018983 0 3.905274 0 0 0.012661 -0.014854 0 3.876915 0
81
+ C C33 1 0.42279921 0.52818497 0.92693707 1 0 -0.029287 0 3.654243 0 0 -0.016489 0 3.888298 0 0 -0.019121 0 3.905472 0 0 0.012586 -0.014989 0 3.877109 0
82
+ C C34 1 0.07720125 0.02818760 0.42693754 1 0 -0.029273 0 3.654069 0 0 -0.01642 0 3.888161 0 0 -0.019052 0 3.905336 0 0 0.012628 -0.014919 0 3.876974 0
83
+ C C35 1 0.57720048 0.47181138 0.07306312 1 0 -0.029156 0 3.654138 0 0 -0.016278 0 3.888209 0 0 -0.018907 0 3.905382 0 0 0.012706 -0.014777 0 3.877023 0
84
+ C C36 1 0.11434095 0.95088314 0.56107816 1 0 -0.047649 0 3.688588 0 0 -0.035353 0 3.924107 0 0 -0.039994 0 3.942661 0 0 0.007789 -0.03251 0 3.911935 0
85
+ C C37 1 0.61433996 0.54911654 0.93892118 1 0 -0.047621 0 3.688585 0 0 -0.035373 0 3.924162 0 0 -0.040013 0 3.942716 0 0 0.007782 -0.03253 0 3.911989 0
86
+ C C38 1 0.88566012 0.04911320 0.43892088 1 0 -0.04744 0 3.688483 0 0 -0.035254 0 3.924113 0 0 -0.039896 0 3.942666 0 0 0.007806 -0.032412 0 3.91194 0
87
+ C C39 1 0.38565972 0.45088373 0.06107964 1 0 -0.04757 0 3.688577 0 0 -0.035408 0 3.924244 0 0 -0.040049 0 3.942795 0 0 0.007764 -0.032564 0 3.912071 0
88
+ C C40 1 0.81155952 0.02064014 0.51179717 1 0 -0.064238 0 3.658067 0 0 -0.09992 0 3.911277 0 0 -0.099666 0 3.928125 0 0 -0.060888 -0.1001 0 3.900255 0
89
+ C C41 1 0.31155835 0.47935895 0.98820268 1 0 -0.064146 0 3.65801 0 0 -0.099841 0 3.911205 0 0 -0.099589 0 3.928057 0 0 -0.060814 -0.10002 0 3.900181 0
90
+ C C42 1 0.18844293 0.97936533 0.48820257 1 0 -0.064051 0 3.657927 0 0 -0.099813 0 3.911115 0 0 -0.099559 0 3.927966 0 0 -0.060812 -0.099992 0 3.900092 0
91
+ C C43 1 0.68844133 0.52063349 0.01179745 1 0 -0.064079 0 3.657902 0 0 -0.099816 0 3.911079 0 0 -0.099567 0 3.927932 0 0 -0.06083 -0.099997 0 3.900058 0
92
+ C C44 1 0.24484046 0.90581032 0.62364047 1 0 0.688433 0 3.871064 0 0 0.638374 0 4.171101 0 0 0.673518 0 4.160781 0 0 0.222726 0.614502 0 4.177043 0
93
+ C C45 1 0.74484107 0.59418829 0.87635880 1 0 0.688515 0 3.870967 0 0 0.638466 0 4.170998 0 0 0.673608 0 4.16068 0 0 0.222807 0.614593 0 4.176939 0
94
+ C C46 1 0.75515922 0.09418733 0.37635858 1 0 0.688442 0 3.870942 0 0 0.638422 0 4.17098 0 0 0.673565 0 4.160663 0 0 0.22278 0.61455 0 4.176914 0
95
+ C C47 1 0.25515723 0.40581327 0.12364146 1 0 0.688485 0 3.871018 0 0 0.638472 0 4.171042 0 0 0.673616 0 4.160722 0 0 0.222785 0.614598 0 4.176985 0
96
+ C C48 1 0.82046781 0.94531319 0.64687058 1 0 0.710923 0 3.840866 0 0 0.656485 0 4.149462 0 0 0.691822 0 4.137196 0 0 0.231759 0.632377 0 4.156793 0
97
+ C C49 1 0.32046740 0.55468557 0.85312924 1 0 0.710951 0 3.841021 0 0 0.65657 0 4.149521 0 0 0.691909 0 4.137257 0 0 0.231811 0.63246 0 4.15685 0
98
+ C C50 1 0.17953187 0.05469099 0.35313030 1 0 0.710913 0 3.840939 0 0 0.656448 0 4.14958 0 0 0.691787 0 4.137318 0 0 0.231748 0.632337 0 4.156905 0
99
+ C C51 1 0.67953090 0.44531469 0.14687043 1 0 0.710932 0 3.841034 0 0 0.656414 0 4.149762 0 0 0.691752 0 4.137499 0 0 0.231721 0.632304 0 4.157092 0
100
+ C C52 1 0.35252412 0.48287298 0.64575694 1 0 0.773286 0 3.762208 0 0 0.731933 0 4.058753 0 0 0.766357 0 4.048662 0 0 0.237399 0.708316 0 4.064917 0
101
+ C C53 1 0.85252462 0.01712618 0.85424290 1 0 0.773308 0 3.762214 0 0 0.73196 0 4.058747 0 0 0.766389 0 4.048649 0 0 0.237409 0.708342 0 4.064914 0
102
+ C C54 1 0.64747418 0.51712727 0.35424273 1 0 0.773273 0 3.762216 0 0 0.731942 0 4.05873 0 0 0.766363 0 4.048645 0 0 0.237395 0.70832 0 4.0649 0
103
+ C C55 1 0.14747507 0.98287408 0.14575677 1 0 0.773268 0 3.762291 0 0 0.731931 0 4.058809 0 0 0.766352 0 4.048726 0 0 0.237377 0.70831 0 4.064976 0
104
+ C C56 1 0.41730730 0.35428948 0.58345532 1 0 -0.27605 0 3.659778 0 0 -0.314046 0 3.90724 0 0 -0.320073 0 3.915386 0 0 -0.16701 -0.309878 0 3.901659 0
105
+ C C57 1 0.91730518 0.14571111 0.91654510 1 0 -0.275965 0 3.659764 0 0 -0.313994 0 3.907232 0 0 -0.320019 0 3.915377 0 0 -0.166995 -0.309823 0 3.901648 0
106
+ C C58 1 0.58269377 0.64571208 0.41654495 1 0 -0.276029 0 3.659817 0 0 -0.314062 0 3.907276 0 0 -0.320084 0 3.915422 0 0 -0.167026 -0.30989 0 3.901694 0
107
+ C C59 1 0.08269451 0.85428915 0.08345515 1 0 -0.276015 0 3.659702 0 0 -0.31402 0 3.90717 0 0 -0.320045 0 3.915318 0 0 -0.166999 -0.30985 0 3.901589 0
108
+ C C60 1 0.54782506 0.43284514 0.52459363 1 0 -0.081464 0 3.670273 0 0 -0.121451 0 3.929957 0 0 -0.122012 0 3.943936 0 0 -0.16587 -0.120912 0 3.920299 0
109
+ C C61 1 0.04782582 0.06715477 0.97540689 1 0 -0.081599 0 3.670439 0 0 -0.121548 0 3.93008 0 0 -0.12211 0 3.94406 0 0 -0.165885 -0.121008 0 3.92042 0
110
+ C C62 1 0.45217463 0.56715513 0.47540661 1 0 -0.081507 0 3.670295 0 0 -0.121426 0 3.929928 0 0 -0.121987 0 3.943907 0 0 -0.165843 -0.120887 0 3.920269 0
111
+ C C63 1 0.95217524 0.93284549 0.02459393 1 0 -0.081431 0 3.670258 0 0 -0.121421 0 3.929945 0 0 -0.121983 0 3.943926 0 0 -0.165857 -0.120882 0 3.920288 0
112
+ O O64 1 0.18187069 0.85023823 0.68728462 1 0 -0.800664 0 2.241753 0 0 -0.750962 0 2.497947 0 0 -0.779302 0 2.489224 0 0 -0.427707 -0.730142 0 2.503178 0
113
+ O O65 1 0.68187155 0.64976157 0.81271527 1 0 -0.800685 0 2.241709 0 0 -0.750993 0 2.497923 0 0 -0.779334 0 2.489205 0 0 -0.427738 -0.730173 0 2.503154 0
114
+ O O66 1 0.81812899 0.14976203 0.31271563 1 0 -0.800683 0 2.241746 0 0 -0.751025 0 2.497988 0 0 -0.779368 0 2.48927 0 0 -0.427749 -0.730201 0 2.503214 0
115
+ O O67 1 0.31812675 0.35023999 0.18728442 1 0 -0.800689 0 2.241756 0 0 -0.751008 0 2.497949 0 0 -0.779354 0 2.489235 0 0 -0.42773 -0.730179 0 2.503173 0
116
+ O O68 1 0.31002694 0.08286547 0.79222692 1 0 -0.907287 0 1.832073 0 0 -0.864892 0 2.01061 0 0 -0.884334 0 1.977034 0 0 -0.650434 -0.850545 0 2.03448 0
117
+ O O69 1 0.81002717 0.41713361 0.70777293 1 0 -0.907276 0 1.832067 0 0 -0.864874 0 2.010593 0 0 -0.884317 0 1.977019 0 0 -0.650441 -0.850524 0 2.034466 0
118
+ O O70 1 0.68997412 0.91713348 0.20777273 1 0 -0.907271 0 1.832087 0 0 -0.864877 0 2.010609 0 0 -0.88432 0 1.977036 0 0 -0.650438 -0.850522 0 2.034485 0
119
+ O O71 1 0.18997251 0.58286535 0.29222730 1 0 -0.907333 0 1.832035 0 0 -0.864896 0 2.010611 0 0 -0.884338 0 1.977037 0 0 -0.650426 -0.85055 0 2.034482 0
120
+ O O72 1 0.41747262 0.92582259 0.61457770 1 0 -0.658608 0 1.995189 0 0 -0.619848 0 2.238039 0 0 -0.645057 0 2.231123 0 0 -0.349101 -0.60195 0 2.242389 0
121
+ O O73 1 0.91747179 0.57417634 0.88542209 1 0 -0.658638 0 1.995174 0 0 -0.619872 0 2.238031 0 0 -0.645081 0 2.231113 0 0 -0.349131 -0.601972 0 2.242381 0
122
+ O O74 1 0.58252568 0.07417896 0.38542141 1 0 -0.658606 0 1.995054 0 0 -0.619843 0 2.237885 0 0 -0.645047 0 2.230959 0 0 -0.349091 -0.601939 0 2.242233 0
123
+ O O75 1 0.08252513 0.42582132 0.11457869 1 0 -0.658575 0 1.995088 0 0 -0.619837 0 2.237952 0 0 -0.645038 0 2.231021 0 0 -0.349097 -0.60194 0 2.2423 0
124
+ O O76 1 0.73729277 0.07219735 0.67946659 1 0 -0.637698 0 1.993068 0 0 -0.589741 0 2.217396 0 0 -0.614802 0 2.207793 0 0 -0.301785 -0.571952 0 2.223624 0
125
+ O O77 1 0.23729321 0.42780160 0.82053386 1 0 -0.637717 0 1.993118 0 0 -0.589772 0 2.217419 0 0 -0.614835 0 2.207812 0 0 -0.301808 -0.571983 0 2.223648 0
126
+ O O78 1 0.26270552 0.92780161 0.32053421 1 0 -0.637757 0 1.992999 0 0 -0.589755 0 2.217328 0 0 -0.61482 0 2.207725 0 0 -0.301806 -0.571961 0 2.223554 0
127
+ O O79 1 0.76270647 0.57219866 0.17946696 1 0 -0.637764 0 1.99307 0 0 -0.589762 0 2.217423 0 0 -0.614825 0 2.207822 0 0 -0.301807 -0.571973 0 2.223652 0
128
+ O O80 1 0.79905457 0.78918457 0.67070959 1 0 -0.78896 0 2.104147 0 0 -0.748929 0 2.364079 0 0 -0.775777 0 2.351798 0 0 -0.425626 -0.72891 0 2.371822 0
129
+ O O81 1 0.29905315 0.71081414 0.82928967 1 0 -0.788931 0 2.104183 0 0 -0.748939 0 2.364133 0 0 -0.775773 0 2.351819 0 0 -0.425631 -0.72892 0 2.371874 0
130
+ O O82 1 0.20094650 0.21081438 0.32928949 1 0 -0.788928 0 2.104201 0 0 -0.748917 0 2.364182 0 0 -0.775754 0 2.351876 0 0 -0.425615 -0.728895 0 2.371922 0
131
+ O O83 1 0.70094792 0.28918741 0.17070944 1 0 -0.788979 0 2.104194 0 0 -0.748948 0 2.364194 0 0 -0.775788 0 2.351894 0 0 -0.425626 -0.728922 0 2.371936 0
132
+ O O84 1 0.47606839 0.57132197 0.68354976 1 0 -0.749998 0 2.075015 0 0 -0.698985 0 2.318029 0 0 -0.726747 0 2.309003 0 0 -0.37343 -0.678903 0 2.32364 0
133
+ O O85 1 0.97606844 0.92867838 0.81645004 1 0 -0.749989 0 2.074995 0 0 -0.698975 0 2.31801 0 0 -0.726742 0 2.308984 0 0 -0.373436 -0.678893 0 2.323621 0
134
+ O O86 1 0.52393129 0.42867829 0.31644991 1 0 -0.749989 0 2.075043 0 0 -0.698986 0 2.318042 0 0 -0.726756 0 2.30903 0 0 -0.373415 -0.678901 0 2.323664 0
135
+ O O87 1 0.02393124 0.07132188 0.18354963 1 0 -0.749973 0 2.075057 0 0 -0.698959 0 2.318048 0 0 -0.726728 0 2.309031 0 0 -0.373403 -0.678881 0 2.323661 0
136
+ O O88 1 0.18022010 0.49605053 0.65858976 1 0 -0.720985 0 2.006129 0 0 -0.682684 0 2.248423 0 0 -0.708423 0 2.236726 0 0 -0.401158 -0.664059 0 2.256152 0
137
+ O O89 1 0.68022060 0.00394961 0.84141015 1 0 -0.721005 0 2.00614 0 0 -0.68271 0 2.248437 0 0 -0.70845 0 2.236737 0 0 -0.401165 -0.664086 0 2.256165 0
138
+ O O90 1 0.81977819 0.50394972 0.34140991 1 0 -0.720983 0 2.006108 0 0 -0.682701 0 2.248402 0 0 -0.708438 0 2.236707 0 0 -0.401163 -0.664076 0 2.256131 0
139
+ O O91 1 0.31977909 0.99605064 0.15858952 1 0 -0.721007 0 2.006151 0 0 -0.682723 0 2.248433 0 0 -0.70846 0 2.236737 0 0 -0.401165 -0.664092 0 2.256165 0
qmof_database/relaxed_structures/qmof-2b9c0b8.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H2RhC8N(O2F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.29040890
5
+ _cell_length_b 12.85801533
6
+ _cell_length_c 12.85800930
7
+ _cell_angle_alpha 81.85516738
8
+ _cell_angle_beta 71.48908075
9
+ _cell_angle_gamma 71.48965788
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H2RhC8N(O2F3)2
12
+ _chemical_formula_sum 'H8 Rh4 C32 N4 O16 F24'
13
+ _cell_volume 1231.21399312
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
+ H H0 1 0.75000433 0.15607594 0.84393160 1 0 0.121929 0 0.964639 0 0 0.123535 0 1.036401 0 0 0.128706 0 1.031602 0 0 0.106108 0.119504 0 1.04022 0
49
+ H H1 1 0.25000071 0.84393293 0.15607791 1 0 0.121686 0 0.965158 0 0 0.123518 0 1.036398 0 0 0.128689 0 1.031599 0 0 0.106125 0.119485 0 1.04022 0
50
+ H H2 1 0.70834546 0.83148753 0.96380863 1 0 0.118249 0 0.936755 0 0 0.125409 0 1.000466 0 0 0.129967 0 0.996889 0 0 0.110909 0.121883 0 1.003346 0
51
+ H H3 1 0.79165297 0.03618782 0.16852141 1 0 0.118281 0 0.936723 0 0 0.125487 0 1.000399 0 0 0.130046 0 0.996819 0 0 0.110918 0.121952 0 1.003275 0
52
+ H H4 1 0.29165434 0.16851890 0.03618752 1 0 0.118242 0 0.936714 0 0 0.125433 0 1.000411 0 0 0.129993 0 0.996832 0 0 0.110905 0.121907 0 1.003291 0
53
+ H H5 1 0.20834169 0.96380792 0.83148818 1 0 0.118263 0 0.936751 0 0 0.125422 0 1.000437 0 0 0.12998 0 0.996861 0 0 0.110914 0.12189 0 1.003315 0
54
+ H H6 1 0.75000059 0.85995965 0.14003926 1 0 0.121281 0 0.954422 0 0 0.125258 0 1.021333 0 0 0.130439 0 1.018154 0 0 0.107487 0.121323 0 1.023947 0
55
+ H H7 1 0.25000002 0.14003693 0.85996044 1 0 0.121734 0 0.953554 0 0 0.125256 0 1.02124 0 0 0.130438 0 1.018058 0 0 0.107502 0.121322 0 1.023855 0
56
+ Rh Rh8 1 0.44997280 0.01041064 0.41809380 1 0 0.697582 0 3.085538 0 0 0.628475 0 3.687581 0 0 0.668183 0 3.637452 0 0 0.668539 0.605021 0 3.720702 0
57
+ Rh Rh9 1 0.05002412 0.58190266 0.98959559 1 0 0.69734 0 3.085905 0 0 0.62819 0 3.68772 0 0 0.667892 0 3.637588 0 0 0.668451 0.604701 0 3.720909 0
58
+ Rh Rh10 1 0.55003123 0.98959495 0.58191171 1 0 0.697786 0 3.085403 0 0 0.628297 0 3.687882 0 0 0.667997 0 3.637753 0 0 0.668534 0.604785 0 3.721077 0
59
+ Rh Rh11 1 0.94996228 0.41808899 0.01041317 1 0 0.697749 0 3.085853 0 0 0.628608 0 3.687736 0 0 0.668336 0 3.637548 0 0 0.668622 0.605053 0 3.721038 0
60
+ C C12 1 0.21758740 0.15333857 0.59024088 1 0 0.466754 0 3.876936 0 0 0.416114 0 4.179247 0 0 0.450524 0 4.173877 0 0 0.211729 0.392556 0 4.182819 0
61
+ C C13 1 0.28240911 0.40975743 0.84666751 1 0 0.466972 0 3.87595 0 0 0.416115 0 4.179236 0 0 0.450518 0 4.173873 0 0 0.211694 0.392573 0 4.1828 0
62
+ C C14 1 0.78240506 0.84666457 0.40976502 1 0 0.466298 0 3.877779 0 0 0.416144 0 4.179169 0 0 0.450546 0 4.173801 0 0 0.211695 0.392586 0 4.182744 0
63
+ C C15 1 0.71758072 0.59023504 0.15334042 1 0 0.466236 0 3.878286 0 0 0.416095 0 4.17954 0 0 0.450505 0 4.174173 0 0 0.211662 0.392552 0 4.183102 0
64
+ C C16 1 0.32441108 0.85886946 0.58563135 1 0 0.474168 0 3.870136 0 0 0.42439 0 4.173049 0 0 0.458871 0 4.167228 0 0 0.213058 0.400814 0 4.176992 0
65
+ C C17 1 0.17559279 0.41436649 0.14113543 1 0 0.474196 0 3.870178 0 0 0.424387 0 4.172995 0 0 0.458866 0 4.167177 0 0 0.213098 0.400828 0 4.17693 0
66
+ C C18 1 0.67559600 0.14113777 0.41437564 1 0 0.47412 0 3.870388 0 0 0.424283 0 4.173238 0 0 0.45875 0 4.167438 0 0 0.212902 0.400715 0 4.177182 0
67
+ C C19 1 0.82441083 0.58561285 0.85886684 1 0 0.474196 0 3.870387 0 0 0.424342 0 4.173287 0 0 0.458799 0 4.1675 0 0 0.213052 0.40079 0 4.177222 0
68
+ C C20 1 0.04253126 0.24144959 0.64343748 1 0 0.691043 0 3.680387 0 0 0.622161 0 4.017559 0 0 0.649006 0 3.990537 0 0 0.304564 0.602798 0 4.037132 0
69
+ C C21 1 0.45745992 0.35656736 0.75855491 1 0 0.692414 0 3.678059 0 0 0.621963 0 4.01785 0 0 0.648819 0 3.990803 0 0 0.304561 0.602601 0 4.037424 0
70
+ C C22 1 0.95745737 0.75855356 0.35656454 1 0 0.690043 0 3.682197 0 0 0.621932 0 4.017897 0 0 0.648788 0 3.990847 0 0 0.304491 0.60257 0 4.037473 0
71
+ C C23 1 0.54252728 0.64344153 0.24144582 1 0 0.69007 0 3.682116 0 0 0.622164 0 4.017469 0 0 0.649012 0 3.990429 0 0 0.304595 0.602796 0 4.037045 0
72
+ C C24 1 0.21286080 0.77881086 0.64160518 1 0 0.693081 0 3.68087 0 0 0.623967 0 4.017436 0 0 0.650802 0 3.990418 0 0 0.303891 0.604442 0 4.037343 0
73
+ C C25 1 0.28714849 0.35838582 0.22118654 1 0 0.692841 0 3.681451 0 0 0.624012 0 4.017447 0 0 0.650863 0 3.990397 0 0 0.303947 0.604461 0 4.037411 0
74
+ C C26 1 0.78714611 0.22119395 0.35838352 1 0 0.692882 0 3.681387 0 0 0.624052 0 4.017367 0 0 0.6509 0 3.990331 0 0 0.304062 0.60449 0 4.037349 0
75
+ C C27 1 0.71287528 0.64160748 0.77880808 1 0 0.693328 0 3.680776 0 0 0.624502 0 4.01685 0 0 0.651368 0 3.989788 0 0 0.304026 0.604933 0 4.036827 0
76
+ C C28 1 0.68299013 0.98133650 0.79788975 1 0 0.307132 0 3.674948 0 0 0.282078 0 3.947236 0 0 0.299261 0 3.95753 0 0 0.212105 0.270251 0 3.9417 0
77
+ C C29 1 0.81701243 0.20211432 0.01866417 1 0 0.306975 0 3.675664 0 0 0.282136 0 3.947248 0 0 0.299318 0 3.957543 0 0 0.212221 0.270324 0 3.941723 0
78
+ C C30 1 0.31699738 0.01866091 0.20211330 1 0 0.307008 0 3.675323 0 0 0.282161 0 3.94696 0 0 0.299345 0 3.957256 0 0 0.212247 0.270331 0 3.941431 0
79
+ C C31 1 0.18300344 0.79789045 0.98133980 1 0 0.306788 0 3.675171 0 0 0.281936 0 3.946839 0 0 0.29912 0 3.957137 0 0 0.212132 0.270122 0 3.941308 0
80
+ C C32 1 0.75000123 0.09151748 0.90848106 1 0 -0.103036 0 3.650238 0 0 -0.13618 0 3.892264 0 0 -0.133947 0 3.907427 0 0 -0.061171 -0.137566 0 3.882829 0
81
+ C C33 1 0.24999951 0.90848156 0.09152060 1 0 -0.103096 0 3.650539 0 0 -0.136051 0 3.892134 0 0 -0.133816 0 3.907294 0 0 -0.061167 -0.137438 0 3.882701 0
82
+ C C34 1 0.72241017 0.99284655 0.89460185 1 0 0.02164 0 3.88878 0 0 0.045298 0 4.124944 0 0 0.040135 0 4.144876 0 0 0.006455 0.04818 0 4.112283 0
83
+ C C35 1 0.77758955 0.10539797 0.00715406 1 0 0.021668 0 3.888551 0 0 0.045378 0 4.124613 0 0 0.040213 0 4.144549 0 0 0.006474 0.048249 0 4.111965 0
84
+ C C36 1 0.27758559 0.00715495 0.10539971 1 0 0.021552 0 3.888897 0 0 0.045279 0 4.124998 0 0 0.040113 0 4.144933 0 0 0.006468 0.048162 0 4.112337 0
85
+ C C37 1 0.22241336 0.89460188 0.99284938 1 0 0.02158 0 3.88904 0 0 0.045288 0 4.125155 0 0 0.040125 0 4.145084 0 0 0.00648 0.04816 0 4.112508 0
86
+ C C38 1 0.77467755 0.02262767 0.09150391 1 0 -0.04658 0 3.644592 0 0 -0.076762 0 3.896501 0 0 -0.073216 0 3.912715 0 0 -0.060304 -0.079152 0 3.886118 0
87
+ C C39 1 0.72532109 0.90849767 0.97737224 1 0 -0.046453 0 3.644592 0 0 -0.076587 0 3.896459 0 0 -0.073043 0 3.912673 0 0 -0.060257 -0.078988 0 3.886091 0
88
+ C C40 1 0.22532052 0.97736890 0.90849943 1 0 -0.046442 0 3.64464 0 0 -0.076591 0 3.896457 0 0 -0.073044 0 3.912668 0 0 -0.060266 -0.078988 0 3.886084 0
89
+ C C41 1 0.27467760 0.09150301 0.02262806 1 0 -0.046391 0 3.644557 0 0 -0.076617 0 3.896486 0 0 -0.073067 0 3.912697 0 0 -0.060232 -0.07902 0 3.886121 0
90
+ C C42 1 0.75000078 0.92452964 0.07546778 1 0 -0.060234 0 3.725189 0 0 -0.074331 0 3.986776 0 0 -0.080187 0 4.007314 0 0 -0.077789 -0.070732 0 3.9735 0
91
+ C C43 1 0.24999857 0.07546693 0.92453296 1 0 -0.060086 0 3.724563 0 0 -0.074359 0 3.986729 0 0 -0.080214 0 4.007265 0 0 -0.077836 -0.07076 0 3.973458 0
92
+ N N44 1 0.64093815 0.97589964 0.72102454 1 0 -0.33177 0 2.958126 0 0 -0.301965 0 3.248667 0 0 -0.309092 0 3.246687 0 0 -0.321521 -0.299313 0 3.251464 0
93
+ N N45 1 0.85905979 0.27897776 0.02409183 1 0 -0.332139 0 2.959201 0 0 -0.302096 0 3.249016 0 0 -0.309228 0 3.247029 0 0 -0.321668 -0.299438 0 3.251834 0
94
+ N N46 1 0.35904920 0.02408461 0.27898973 1 0 -0.332153 0 2.958308 0 0 -0.302091 0 3.24823 0 0 -0.309216 0 3.246248 0 0 -0.321706 -0.299449 0 3.251027 0
95
+ N N47 1 0.14095075 0.72101390 0.97590341 1 0 -0.331976 0 2.958064 0 0 -0.301907 0 3.247921 0 0 -0.309032 0 3.245944 0 0 -0.321611 -0.299262 0 3.250718 0
96
+ O O48 1 0.23261712 0.13183822 0.49393997 1 0 -0.42478 0 2.209184 0 0 -0.392445 0 2.473672 0 0 -0.421982 0 2.468583 0 0 -0.273172 -0.372635 0 2.47669 0
97
+ O O49 1 0.26738299 0.50605917 0.86816420 1 0 -0.424976 0 2.209517 0 0 -0.392378 0 2.473602 0 0 -0.421914 0 2.468517 0 0 -0.273133 -0.37255 0 2.47662 0
98
+ O O50 1 0.76736575 0.86816904 0.50605877 1 0 -0.425069 0 2.210097 0 0 -0.392414 0 2.474093 0 0 -0.421944 0 2.469001 0 0 -0.27316 -0.372601 0 2.477121 0
99
+ O O51 1 0.73262842 0.49394151 0.13183426 1 0 -0.425054 0 2.210229 0 0 -0.392429 0 2.474204 0 0 -0.421964 0 2.469107 0 0 -0.273133 -0.372597 0 2.477235 0
100
+ O O52 1 0.67762309 0.88814264 0.35129186 1 0 -0.450468 0 2.218238 0 0 -0.413596 0 2.487278 0 0 -0.444532 0 2.483691 0 0 -0.276876 -0.392459 0 2.488992 0
101
+ O O53 1 0.82236856 0.64870760 0.11186582 1 0 -0.45034 0 2.218559 0 0 -0.413514 0 2.487562 0 0 -0.444452 0 2.483978 0 0 -0.276737 -0.392355 0 2.489265 0
102
+ O O54 1 0.32237936 0.11186626 0.64870107 1 0 -0.449609 0 2.21766 0 0 -0.413551 0 2.48778 0 0 -0.444484 0 2.484188 0 0 -0.276828 -0.392411 0 2.489499 0
103
+ O O55 1 0.17761817 0.35129963 0.88814690 1 0 -0.449582 0 2.217515 0 0 -0.413624 0 2.48774 0 0 -0.44456 0 2.484149 0 0 -0.276841 -0.392462 0 2.48946 0
104
+ O O56 1 0.31731372 0.89672368 0.49026016 1 0 -0.429036 0 2.193689 0 0 -0.395108 0 2.453408 0 0 -0.424012 0 2.447357 0 0 -0.275144 -0.375702 0 2.457115 0
105
+ O O57 1 0.18269174 0.50974085 0.10328468 1 0 -0.428977 0 2.193591 0 0 -0.395081 0 2.453288 0 0 -0.423986 0 2.447242 0 0 -0.275113 -0.375659 0 2.456988 0
106
+ O O58 1 0.68267272 0.10328685 0.50974361 1 0 -0.428619 0 2.193584 0 0 -0.394983 0 2.453906 0 0 -0.42388 0 2.447864 0 0 -0.275006 -0.375573 0 2.457611 0
107
+ O O59 1 0.81732763 0.49024832 0.89672076 1 0 -0.428939 0 2.194306 0 0 -0.395026 0 2.454065 0 0 -0.423925 0 2.448025 0 0 -0.27505 -0.3756 0 2.457778 0
108
+ O O60 1 0.59183678 0.12160141 0.35551263 1 0 -0.459687 0 2.210998 0 0 -0.427853 0 2.482659 0 0 -0.458624 0 2.477775 0 0 -0.28357 -0.406912 0 2.4853 0
109
+ O O61 1 0.90817041 0.64448113 0.87839709 1 0 -0.459753 0 2.210779 0 0 -0.427945 0 2.482475 0 0 -0.458714 0 2.477596 0 0 -0.283651 -0.406985 0 2.485112 0
110
+ O O62 1 0.40817166 0.87840830 0.64448440 1 0 -0.459673 0 2.211215 0 0 -0.4278 0 2.482831 0 0 -0.458572 0 2.477942 0 0 -0.283602 -0.406856 0 2.485482 0
111
+ O O63 1 0.09182366 0.35552121 0.12159615 1 0 -0.459648 0 2.211264 0 0 -0.427811 0 2.482887 0 0 -0.458588 0 2.477998 0 0 -0.28361 -0.406848 0 2.485536 0
112
+ F F64 1 0.03093664 0.26105618 0.74677286 1 0 -0.224511 0 1.18166 0 0 -0.192802 0 1.352429 0 0 -0.203544 0 1.337492 0 0 -0.091777 -0.1848 0 1.362705 0
113
+ F F65 1 0.46905313 0.25323302 0.73894690 1 0 -0.234512 0 1.192022 0 0 -0.192702 0 1.352532 0 0 -0.203446 0 1.33759 0 0 -0.091754 -0.184705 0 1.362806 0
114
+ F F66 1 0.96906000 0.73894615 0.25322374 1 0 -0.225175 0 1.18219 0 0 -0.192787 0 1.352348 0 0 -0.203531 0 1.337405 0 0 -0.091811 -0.18479 0 1.362625 0
115
+ F F67 1 0.53093076 0.74677751 0.26105816 1 0 -0.225156 0 1.182155 0 0 -0.192824 0 1.352243 0 0 -0.203565 0 1.337302 0 0 -0.091821 -0.184825 0 1.362518 0
116
+ F F68 1 0.90207345 0.20523457 0.64918701 1 0 -0.235839 0 1.162246 0 0 -0.205332 0 1.329196 0 0 -0.215359 0 1.312438 0 0 -0.098327 -0.197881 0 1.340789 0
117
+ F F69 1 0.59792223 0.35081560 0.79476538 1 0 -0.235431 0 1.161806 0 0 -0.205288 0 1.329191 0 0 -0.215318 0 1.312427 0 0 -0.098338 -0.197834 0 1.340784 0
118
+ F F70 1 0.09791330 0.79476446 0.35082064 1 0 -0.236531 0 1.163152 0 0 -0.205242 0 1.329382 0 0 -0.215272 0 1.312617 0 0 -0.098284 -0.197794 0 1.340974 0
119
+ F F71 1 0.40208010 0.64919084 0.20522636 1 0 -0.236505 0 1.163099 0 0 -0.205273 0 1.329265 0 0 -0.215303 0 1.312504 0 0 -0.098257 -0.197814 0 1.340856 0
120
+ F F72 1 0.02807354 0.33746953 0.58328495 1 0 -0.221868 0 1.129486 0 0 -0.18871 0 1.274592 0 0 -0.197151 0 1.258232 0 0 -0.095756 -0.182667 0 1.286233 0
121
+ F F73 1 0.47191111 0.41671814 0.66253578 1 0 -0.217342 0 1.125574 0 0 -0.188672 0 1.274671 0 0 -0.197114 0 1.258305 0 0 -0.095737 -0.182625 0 1.286306 0
122
+ F F74 1 0.97191150 0.66253855 0.41671400 1 0 -0.218443 0 1.126729 0 0 -0.188605 0 1.27479 0 0 -0.197048 0 1.258423 0 0 -0.095658 -0.182558 0 1.286429 0
123
+ F F75 1 0.52805355 0.58328995 0.33746192 1 0 -0.218519 0 1.126667 0 0 -0.188732 0 1.274625 0 0 -0.197173 0 1.25826 0 0 -0.095791 -0.182686 0 1.286263 0
124
+ F F76 1 0.12792603 0.75931058 0.57648465 1 0 -0.214351 0 1.197382 0 0 -0.186264 0 1.365505 0 0 -0.195222 0 1.348122 0 0 -0.091804 -0.179676 0 1.377666 0
125
+ F F77 1 0.37208649 0.42349978 0.24069435 1 0 -0.214282 0 1.197367 0 0 -0.186273 0 1.365387 0 0 -0.195236 0 1.347998 0 0 -0.091841 -0.179672 0 1.377557 0
126
+ F F78 1 0.87207756 0.24069587 0.42350372 1 0 -0.214123 0 1.197173 0 0 -0.186276 0 1.365411 0 0 -0.195237 0 1.348024 0 0 -0.091866 -0.179676 0 1.377587 0
127
+ F F79 1 0.62793525 0.57649515 0.75930279 1 0 -0.214438 0 1.197201 0 0 -0.186467 0 1.365335 0 0 -0.195432 0 1.347939 0 0 -0.091915 -0.17986 0 1.377509 0
128
+ F F80 1 0.08821648 0.82419893 0.73492417 1 0 -0.248698 0 1.145195 0 0 -0.21377 0 1.310159 0 0 -0.22534 0 1.295598 0 0 -0.103416 -0.205014 0 1.320243 0
129
+ F F81 1 0.41179282 0.26507251 0.17578315 1 0 -0.248665 0 1.145478 0 0 -0.213813 0 1.310324 0 0 -0.225385 0 1.295755 0 0 -0.103406 -0.205054 0 1.320424 0
130
+ F F82 1 0.91180326 0.17578944 0.26507431 1 0 -0.248666 0 1.145469 0 0 -0.213813 0 1.310316 0 0 -0.225385 0 1.295749 0 0 -0.103417 -0.205051 0 1.320417 0
131
+ F F83 1 0.58821604 0.73491999 0.82420376 1 0 -0.248755 0 1.145105 0 0 -0.213895 0 1.309954 0 0 -0.22547 0 1.29538 0 0 -0.10345 -0.205129 0 1.320053 0
132
+ F F84 1 0.31713457 0.68187931 0.67106120 1 0 -0.221766 0 1.157682 0 0 -0.192566 0 1.319461 0 0 -0.201322 0 1.302278 0 0 -0.09697 -0.186134 0 1.331575 0
133
+ F F85 1 0.18288549 0.32891166 0.31811325 1 0 -0.221432 0 1.157618 0 0 -0.192554 0 1.319506 0 0 -0.201314 0 1.302317 0 0 -0.097009 -0.186118 0 1.331633 0
134
+ F F86 1 0.68288631 0.31812551 0.32891607 1 0 -0.221699 0 1.157809 0 0 -0.192578 0 1.319484 0 0 -0.201335 0 1.302296 0 0 -0.097066 -0.186135 0 1.331614 0
135
+ F F87 1 0.81714343 0.67106523 0.68187406 1 0 -0.221836 0 1.157713 0 0 -0.192736 0 1.319451 0 0 -0.201497 0 1.302255 0 0 -0.097005 -0.186297 0 1.331581 0
qmof_database/relaxed_structures/qmof-31027ae.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdP2H20C14S4(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.27479883
5
+ _cell_length_b 10.70863762
6
+ _cell_length_c 12.55182480
7
+ _cell_angle_alpha 77.89272531
8
+ _cell_angle_beta 66.77183482
9
+ _cell_angle_gamma 63.45152294
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdP2H20C14S4(NO2)2
12
+ _chemical_formula_sum 'Cd2 P4 H40 C28 S8 N4 O8'
13
+ _cell_volume 1134.35738920
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 0.68080559 0.76577185 0.75551618 1 0 0.776251 0 2.166621 0 0 0.622009 0 2.614557 0 0 0.660257 0 2.58998 0 0 0.60515 0.594109 0 2.631949 0
49
+ Cd Cd1 1 0.31919254 0.23422852 0.24448447 1 0 0.776263 0 2.166625 0 0 0.62201 0 2.614558 0 0 0.660258 0 2.589978 0 0 0.605168 0.594112 0 2.631947 0
50
+ P P2 1 0.68161891 0.06791776 0.71923693 1 0 0.978201 0 4.850706 0 0 0.867429 0 5.35162 0 0 0.911944 0 5.329342 0 0 0.242759 0.836545 0 5.366334 0
51
+ P P3 1 0.31838275 0.93207948 0.28076313 1 0 0.978244 0 4.850841 0 0 0.86745 0 5.351763 0 0 0.911961 0 5.329499 0 0 0.242753 0.836565 0 5.366479 0
52
+ P P4 1 0.97307362 0.48921324 0.77285401 1 0 0.988893 0 4.840756 0 0 0.875927 0 5.345713 0 0 0.920904 0 5.321785 0 0 0.247045 0.844691 0 5.361037 0
53
+ P P5 1 0.02692710 0.51078609 0.22714600 1 0 0.988906 0 4.84071 0 0 0.875969 0 5.345662 0 0 0.920933 0 5.321733 0 0 0.247032 0.844731 0 5.360992 0
54
+ H H6 1 0.43560176 0.84725079 0.62553250 1 0 0.075209 0 0.941925 0 0 0.083075 0 1.007844 0 0 0.085302 0 1.006499 0 0 0.106481 0.081295 0 1.009092 0
55
+ H H7 1 0.56439695 0.15275063 0.37446780 1 0 0.075204 0 0.941947 0 0 0.083087 0 1.00785 0 0 0.085299 0 1.00652 0 0 0.106486 0.081307 0 1.009097 0
56
+ H H8 1 0.35216252 0.74598380 0.51896660 1 0 0.107591 0 0.972004 0 0 0.115125 0 1.037616 0 0 0.118632 0 1.035665 0 0 0.102103 0.112449 0 1.039146 0
57
+ H H9 1 0.64783466 0.25401866 0.48103401 1 0 0.107528 0 0.972044 0 0 0.115076 0 1.037627 0 0 0.11858 0 1.035676 0 0 0.102067 0.112398 0 1.039156 0
58
+ H H10 1 0.70906718 0.34376182 0.56548999 1 0 0.115528 0 0.972882 0 0 0.121211 0 1.038761 0 0 0.125136 0 1.036049 0 0 0.106623 0.11821 0 1.041208 0
59
+ H H11 1 0.29093201 0.65623857 0.43450873 1 0 0.115554 0 0.972953 0 0 0.121234 0 1.038822 0 0 0.125159 0 1.036111 0 0 0.106647 0.118233 0 1.041269 0
60
+ H H12 1 0.77431624 0.46270501 0.67156529 1 0 0.074013 0 0.968275 0 0 0.078122 0 1.040014 0 0 0.080837 0 1.037282 0 0 0.105242 0.0762 0 1.041816 0
61
+ H H13 1 0.22568402 0.53729539 0.32843309 1 0 0.074012 0 0.968275 0 0 0.078151 0 1.039992 0 0 0.080865 0 1.037261 0 0 0.105241 0.076211 0 1.04181 0
62
+ H H14 1 0.38536785 0.05976757 0.79892759 1 0 0.071868 0 0.98497 0 0 0.075614 0 1.05791 0 0 0.07817 0 1.055808 0 0 0.10748 0.07385 0 1.059161 0
63
+ H H15 1 0.61463132 0.94023276 0.20107513 1 0 0.071871 0 0.984939 0 0 0.07563 0 1.057876 0 0 0.078186 0 1.055774 0 0 0.107487 0.073865 0 1.059129 0
64
+ H H16 1 0.10128696 0.16611859 0.88909108 1 0 0.1174 0 0.970418 0 0 0.126492 0 1.028479 0 0 0.130347 0 1.026503 0 0 0.110229 0.12347 0 1.030518 0
65
+ H H17 1 0.89871290 0.83388483 0.11091410 1 0 0.117371 0 0.970437 0 0 0.126478 0 1.028488 0 0 0.130333 0 1.026516 0 0 0.110215 0.123457 0 1.030526 0
66
+ H H18 1 0.12822839 0.75460831 0.03818300 1 0 0.108814 0 0.98494 0 0 0.114983 0 1.052266 0 0 0.118226 0 1.05117 0 0 0.101266 0.112297 0 1.053606 0
67
+ H H19 1 0.87176878 0.24539412 0.96181921 1 0 0.108812 0 0.984995 0 0 0.114978 0 1.05231 0 0 0.11822 0 1.051215 0 0 0.101261 0.112295 0 1.053646 0
68
+ H H20 1 0.40903882 0.66602127 0.93609568 1 0 0.076429 0 0.935137 0 0 0.086001 0 0.999067 0 0 0.088245 0 0.99728 0 0 0.10771 0.084445 0 1.000209 0
69
+ H H21 1 0.59095825 0.33397907 0.06390611 1 0 0.076402 0 0.93514 0 0 0.085968 0 0.999076 0 0 0.088212 0 0.997289 0 0 0.107697 0.084413 0 1.000218 0
70
+ H H22 1 0.04584312 0.08893561 0.60114578 1 0 0.096329 0 0.950179 0 0 0.112955 0 1.013642 0 0 0.11395 0 1.01302 0 0 0.095033 0.112297 0 1.013934 0
71
+ H H23 1 0.95415559 0.91106581 0.39885452 1 0 0.096328 0 0.950216 0 0 0.112962 0 1.013668 0 0 0.113958 0 1.013043 0 0 0.095053 0.112305 0 1.013958 0
72
+ H H24 1 0.00757068 0.94281050 0.59708927 1 0 0.082415 0 0.948539 0 0 0.097972 0 1.017741 0 0 0.098499 0 1.017706 0 0 0.09355 0.097579 0 1.017657 0
73
+ H H25 1 0.99242852 0.05718990 0.40290945 1 0 0.082377 0 0.94859 0 0 0.097936 0 1.017799 0 0 0.098446 0 1.017778 0 0 0.093546 0.097547 0 1.017712 0
74
+ H H26 1 0.98877008 0.98988597 0.73317155 1 0 0.082444 0 0.945611 0 0 0.097232 0 1.013113 0 0 0.098409 0 1.012535 0 0 0.090784 0.096629 0 1.012972 0
75
+ H H27 1 0.01123063 0.01011336 0.26682846 1 0 0.082455 0 0.945603 0 0 0.097231 0 1.01312 0 0 0.098408 0 1.012538 0 0 0.090787 0.096627 0 1.01298 0
76
+ H H28 1 0.38311004 0.38238837 0.84813761 1 0 0.099802 0 0.943762 0 0 0.119376 0 1.002691 0 0 0.120216 0 1.002143 0 0 0.100687 0.118607 0 1.003202 0
77
+ H H29 1 0.61689103 0.61760779 0.15186441 1 0 0.099783 0 0.94371 0 0 0.119338 0 1.002665 0 0 0.120183 0 1.002111 0 0 0.100693 0.118569 0 1.003175 0
78
+ H H30 1 0.58093513 0.31982650 0.84008063 1 0 0.084112 0 0.938667 0 0 0.098225 0 1.009074 0 0 0.099072 0 1.00859 0 0 0.093726 0.097329 0 1.009816 0
79
+ H H31 1 0.41907054 0.68016657 0.15991886 1 0 0.084062 0 0.938677 0 0 0.098176 0 1.00909 0 0 0.099021 0 1.008607 0 0 0.093711 0.097279 0 1.009833 0
80
+ H H32 1 0.46474572 0.22467825 0.92699479 1 0 0.087804 0 0.957623 0 0 0.101551 0 1.030326 0 0 0.102017 0 1.030695 0 0 0.087719 0.101007 0 1.030142 0
81
+ H H33 1 0.53525842 0.77531586 0.07300500 1 0 0.087732 0 0.957755 0 0 0.101491 0 1.03044 0 0 0.101957 0 1.030804 0 0 0.087694 0.100948 0 1.030255 0
82
+ H H34 1 0.16290995 0.57098079 0.91121832 1 0 0.084915 0 0.978617 0 0 0.098789 0 1.050255 0 0 0.099839 0 1.049732 0 0 0.089159 0.097929 0 1.050813 0
83
+ H H35 1 0.83708935 0.42902170 0.08878002 1 0 0.084996 0 0.978612 0 0 0.098872 0 1.050239 0 0 0.099921 0 1.04972 0 0 0.089213 0.098011 0 1.050797 0
84
+ H H36 1 0.96133006 0.65718831 0.92929192 1 0 0.086267 0 0.941925 0 0 0.101742 0 1.009143 0 0 0.102678 0 1.008771 0 0 0.091298 0.100961 0 1.009549 0
85
+ H H37 1 0.03866913 0.34281207 0.07070761 1 0 0.086263 0 0.941933 0 0 0.101741 0 1.009147 0 0 0.102674 0 1.008781 0 0 0.091292 0.10096 0 1.009553 0
86
+ H H38 1 0.10233160 0.67166040 0.79111987 1 0 0.076747 0 0.955695 0 0 0.09054 0 1.025712 0 0 0.091601 0 1.025409 0 0 0.087589 0.090234 0 1.024925 0
87
+ H H39 1 0.89766817 0.32834104 0.20887850 1 0 0.076768 0 0.955656 0 0 0.090573 0 1.025663 0 0 0.091635 0 1.02536 0 0 0.087591 0.090266 0 1.024876 0
88
+ H H40 1 0.20945564 0.16476619 0.63796440 1 0 0.090314 0 0.937636 0 0 0.109577 0 1.000234 0 0 0.109865 0 1.000302 0 0 0.09865 0.109309 0 1.000137 0
89
+ H H41 1 0.79054508 0.83523314 0.36203561 1 0 0.090308 0 0.937654 0 0 0.109566 0 1.000256 0 0 0.109853 0 1.000327 0 0 0.098628 0.109296 0 1.00016 0
90
+ H H42 1 0.28253761 0.27743672 0.66057555 1 0 0.096491 0 0.934916 0 0 0.110374 0 1.002694 0 0 0.111722 0 1.001889 0 0 0.099234 0.109396 0 1.003174 0
91
+ H H43 1 0.71746263 0.72256367 0.33942363 1 0 0.096481 0 0.934929 0 0 0.110364 0 1.002712 0 0 0.111714 0 1.001908 0 0 0.099233 0.109387 0 1.00319 0
92
+ H H44 1 0.17374965 0.33285515 0.56355406 1 0 0.090251 0 0.963689 0 0 0.102434 0 1.037101 0 0 0.102804 0 1.038269 0 0 0.091301 0.101947 0 1.036609 0
93
+ H H45 1 0.82624954 0.66714522 0.43644627 1 0 0.090231 0 0.963716 0 0 0.102425 0 1.037112 0 0 0.102795 0 1.038279 0 0 0.091299 0.101938 0 1.036621 0
94
+ C C46 1 0.49139924 0.73518358 0.61193404 1 0 0.120906 0 3.728815 0 0 0.093542 0 3.976363 0 0 0.099592 0 3.995761 0 0 0.039101 0.089478 0 3.963942 0
95
+ C C47 1 0.50859889 0.26481680 0.38806582 1 0 0.120847 0 3.728753 0 0 0.093461 0 3.976312 0 0 0.099522 0 3.995712 0 0 0.039066 0.089398 0 3.963891 0
96
+ C C48 1 0.44520450 0.67703357 0.55183537 1 0 -0.147261 0 3.698183 0 0 -0.164602 0 3.941652 0 0 -0.17129 0 3.962072 0 0 -0.079733 -0.159961 0 3.927764 0
97
+ C C49 1 0.55478998 0.32296782 0.44816706 1 0 -0.147151 0 3.69819 0 0 -0.164493 0 3.941641 0 0 -0.171176 0 3.962055 0 0 -0.07967 -0.159851 0 3.927752 0
98
+ C C50 1 0.52179268 0.53312564 0.53244233 1 0 0.102746 0 3.727384 0 0 0.115727 0 3.952766 0 0 0.119359 0 3.973904 0 0 0.016599 0.112672 0 3.938709 0
99
+ C C51 1 0.47820661 0.46687682 0.46755761 1 0 0.102683 0 3.727373 0 0 0.11566 0 3.952758 0 0 0.119292 0 3.973895 0 0 0.016571 0.112604 0 3.938701 0
100
+ C C52 1 0.64290589 0.45539623 0.57637408 1 0 -0.134988 0 3.679269 0 0 -0.155517 0 3.929474 0 0 -0.161627 0 3.948845 0 0 -0.080056 -0.152117 0 3.917908 0
101
+ C C53 1 0.35709388 0.54460520 0.42362508 1 0 -0.135005 0 3.679302 0 0 -0.155531 0 3.929514 0 0 -0.161641 0 3.948886 0 0 -0.080098 -0.152131 0 3.917942 0
102
+ C C54 1 0.68090291 0.52138337 0.63650726 1 0 0.129526 0 3.720214 0 0 0.099926 0 3.973453 0 0 0.106347 0 3.991698 0 0 0.04266 0.095494 0 3.961998 0
103
+ C C55 1 0.31909734 0.47861703 0.36349113 1 0 0.129496 0 3.72023 0 0 0.099866 0 3.973457 0 0 0.106285 0 3.991703 0 0 0.042663 0.095449 0 3.962006 0
104
+ C C56 1 0.32308010 0.99577828 0.85216373 1 0 0.128832 0 3.714115 0 0 0.100156 0 3.96484 0 0 0.106564 0 3.983131 0 0 0.041967 0.095866 0 3.95272 0
105
+ C C57 1 0.67691955 0.00422103 0.14783742 1 0 0.128924 0 3.71405 0 0 0.100213 0 3.964773 0 0 0.10662 0 3.983063 0 0 0.041974 0.095922 0 3.952651 0
106
+ C C58 1 0.16305365 0.05484317 0.90394663 1 0 -0.143879 0 3.676996 0 0 -0.159784 0 3.917864 0 0 -0.166781 0 3.937799 0 0 -0.080808 -0.155324 0 3.905191 0
107
+ C C59 1 0.83694410 0.94516028 0.09605681 1 0 -0.143904 0 3.676945 0 0 -0.159807 0 3.917861 0 0 -0.166805 0 3.937797 0 0 -0.08084 -0.155347 0 3.905184 0
108
+ C C60 1 0.08527969 0.97051100 0.97212661 1 0 0.095247 0 3.75075 0 0 0.106716 0 3.980044 0 0 0.110404 0 4.001444 0 0 0.013498 0.104062 0 3.965037 0
109
+ C C61 1 0.91471854 0.02949143 0.02787526 1 0 0.095293 0 3.750591 0 0 0.106681 0 3.979972 0 0 0.110368 0 4.001371 0 0 0.013523 0.104025 0 3.964965 0
110
+ C C62 1 0.17707697 0.82805626 0.98504699 1 0 -0.150965 0 3.688573 0 0 -0.1662 0 3.930522 0 0 -0.173575 0 3.952028 0 0 -0.080079 -0.161067 0 3.916162 0
111
+ C C63 1 0.82292127 0.17194620 0.01495328 1 0 -0.151026 0 3.688518 0 0 -0.166232 0 3.930498 0 0 -0.173604 0 3.952002 0 0 -0.080104 -0.161101 0 3.91614 0
112
+ C C64 1 0.33648390 0.77701130 0.92870837 1 0 0.127308 0 3.72071 0 0 0.097197 0 3.973931 0 0 0.10363 0 3.992881 0 0 0.044784 0.092692 0 3.961225 0
113
+ C C65 1 0.66351270 0.22299009 0.07129339 1 0 0.127385 0 3.720697 0 0 0.097255 0 3.973898 0 0 0.103689 0 3.992847 0 0 0.044787 0.092748 0 3.961193 0
114
+ C C66 1 0.97458582 0.03026144 0.64864965 1 0 -0.046391 0 3.620551 0 0 -0.139098 0 3.877674 0 0 -0.132143 0 3.880388 0 0 -0.1435 -0.14367 0 3.875445 0
115
+ C C67 1 0.02541595 0.96973790 0.35134923 1 0 -0.046348 0 3.620589 0 0 -0.13908 0 3.87772 0 0 -0.132109 0 3.880442 0 0 -0.143509 -0.143657 0 3.875487 0
116
+ C C68 1 0.48851790 0.28958804 0.84751087 1 0 -0.043571 0 3.588317 0 0 -0.138966 0 3.848264 0 0 -0.131731 0 3.851346 0 0 -0.143498 -0.143554 0 3.845999 0
117
+ C C69 1 0.51148482 0.71040922 0.15248806 1 0 -0.043372 0 3.588367 0 0 -0.138756 0 3.848315 0 0 -0.131516 0 3.851387 0 0 -0.143456 -0.143345 0 3.846049 0
118
+ C C70 1 0.07826931 0.60303720 0.86788907 1 0 -0.050728 0 3.624534 0 0 -0.145061 0 3.885193 0 0 -0.138739 0 3.888705 0 0 -0.147039 -0.149094 0 3.882483 0
119
+ C C71 1 0.92173046 0.39696423 0.13211010 1 0 -0.050813 0 3.624526 0 0 -0.14516 0 3.885185 0 0 -0.13884 0 3.888698 0 0 -0.147071 -0.149189 0 3.882476 0
120
+ C C72 1 0.18720273 0.27351541 0.64398964 1 0 -0.040997 0 3.568008 0 0 -0.135506 0 3.828801 0 0 -0.128635 0 3.832184 0 0 -0.140693 -0.139947 0 3.82626 0
121
+ C C73 1 0.81279857 0.72648497 0.35601001 1 0 -0.040977 0 3.568054 0 0 -0.135465 0 3.828815 0 0 -0.128604 0 3.832196 0 0 -0.14068 -0.139905 0 3.826273 0
122
+ S S74 1 0.70448310 0.94701468 0.86031790 1 0 -0.553505 0 1.960285 0 0 -0.50968 0 2.294662 0 0 -0.529263 0 2.287173 0 0 -0.202167 -0.49534 0 2.299024 0
123
+ S S75 1 0.29551962 0.05298257 0.13968182 1 0 -0.553535 0 1.960349 0 0 -0.509705 0 2.294723 0 0 -0.529288 0 2.287238 0 0 -0.202179 -0.495364 0 2.299085 0
124
+ S S76 1 0.66664103 0.98565288 0.59808141 1 0 -0.568734 0 1.922544 0 0 -0.526271 0 2.256362 0 0 -0.54505 0 2.244696 0 0 -0.208196 -0.512035 0 2.264029 0
125
+ S S77 1 0.33336016 0.01434541 0.40191782 1 0 -0.568734 0 1.922543 0 0 -0.526301 0 2.256419 0 0 -0.545078 0 2.244753 0 0 -0.208215 -0.512064 0 2.264086 0
126
+ S S78 1 0.76074858 0.52940061 0.89006749 1 0 -0.568434 0 1.926019 0 0 -0.522829 0 2.264321 0 0 -0.541163 0 2.250406 0 0 -0.202057 -0.508675 0 2.273326 0
127
+ S S79 1 0.23925214 0.47059871 0.10993252 1 0 -0.568413 0 1.926005 0 0 -0.522796 0 2.264283 0 0 -0.541128 0 2.250371 0 0 -0.202041 -0.508646 0 2.273296 0
128
+ S S80 1 0.98437908 0.62047679 0.63492216 1 0 -0.556981 0 1.947406 0 0 -0.509889 0 2.273389 0 0 -0.529407 0 2.264424 0 0 -0.199913 -0.495024 0 2.278289 0
129
+ S S81 1 0.01562117 0.37952360 0.36507703 1 0 -0.556988 0 1.947409 0 0 -0.50989 0 2.273382 0 0 -0.529409 0 2.264417 0 0 -0.199913 -0.495025 0 2.27828 0
130
+ N N82 1 0.60664156 0.65899840 0.65453206 1 0 -0.322267 0 3.301344 0 0 -0.244662 0 3.554967 0 0 -0.263352 0 3.57728 0 0 -0.335399 -0.232219 0 3.540291 0
131
+ N N83 1 0.39335869 0.34100200 0.34546633 1 0 -0.322204 0 3.301314 0 0 -0.244594 0 3.554946 0 0 -0.263279 0 3.57725 0 0 -0.335386 -0.232149 0 3.540259 0
132
+ N N84 1 0.40922516 0.85875212 0.86279718 1 0 -0.311668 0 3.287422 0 0 -0.237803 0 3.547979 0 0 -0.255803 0 3.56888 0 0 -0.32947 -0.225381 0 3.533757 0
133
+ N N85 1 0.59077402 0.14124823 0.13720474 1 0 -0.311772 0 3.287488 0 0 -0.237834 0 3.547979 0 0 -0.255834 0 3.56888 0 0 -0.329445 -0.225411 0 3.533754 0
134
+ O O86 1 0.81582104 0.12747240 0.66545696 1 0 -0.402109 0 2.285133 0 0 -0.313591 0 2.53045 0 0 -0.33387 0 2.525361 0 0 -0.223158 -0.29991 0 2.534183 0
135
+ O O87 1 0.18418121 0.87252589 0.33454274 1 0 -0.402129 0 2.285138 0 0 -0.313561 0 2.530419 0 0 -0.333842 0 2.525325 0 0 -0.223153 -0.299883 0 2.534157 0
136
+ O O88 1 0.53128611 0.21406476 0.74737390 1 0 -0.403017 0 2.310912 0 0 -0.317081 0 2.564557 0 0 -0.338022 0 2.560631 0 0 -0.219278 -0.302376 0 2.566629 0
137
+ O O89 1 0.46871332 0.78593037 0.25262801 1 0 -0.403091 0 2.310947 0 0 -0.317163 0 2.564598 0 0 -0.338106 0 2.560672 0 0 -0.219283 -0.302458 0 2.566672 0
138
+ O O90 1 0.09206877 0.47554043 0.83353801 1 0 -0.4008 0 2.272329 0 0 -0.314114 0 2.518508 0 0 -0.334371 0 2.513899 0 0 -0.224214 -0.300052 0 2.521391 0
139
+ O O91 1 0.90793147 0.52445994 0.16646197 1 0 -0.400813 0 2.272331 0 0 -0.314129 0 2.518512 0 0 -0.334386 0 2.513906 0 0 -0.224221 -0.300067 0 2.521395 0
140
+ O O92 1 0.04251623 0.32884014 0.73995405 1 0 -0.406326 0 2.298657 0 0 -0.319318 0 2.548389 0 0 -0.339702 0 2.542824 0 0 -0.220142 -0.305253 0 2.552163 0
141
+ O O93 1 0.95748660 0.67115920 0.26004529 1 0 -0.406337 0 2.298663 0 0 -0.31939 0 2.548434 0 0 -0.339746 0 2.54285 0 0 -0.220141 -0.305324 0 2.552207 0
qmof_database/relaxed_structures/qmof-3253d86.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zr3H10C26Cl5O18
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.79376694
5
+ _cell_length_b 14.78814005
6
+ _cell_length_c 14.80379078
7
+ _cell_angle_alpha 60.24017494
8
+ _cell_angle_beta 59.91115581
9
+ _cell_angle_gamma 60.10683009
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zr3H10C26Cl5O18
12
+ _chemical_formula_sum 'Zr6 H20 C52 Cl10 O36'
13
+ _cell_volume 2294.50543200
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zr Zr0 1 0.87832175 0.88286051 0.61659487 1 2.635693 0 1.626067 2.378161 0 2.743805 0
35
+ Zr Zr1 1 0.12278364 0.11660927 0.38220871 1 2.632976 0 1.631454 2.382265 0 2.746544 0
36
+ Zr Zr2 1 0.11723466 0.87959804 0.62075291 1 2.637801 0 1.631929 2.379314 0 2.744806 0
37
+ Zr Zr3 1 0.88341224 0.12109431 0.37805256 1 2.63543 0 1.626282 2.374202 0 2.748589 0
38
+ Zr Zr4 1 0.11974394 0.88051153 0.37984297 1 2.638135 0 1.630085 2.379521 0 2.759671 0
39
+ Zr Zr5 1 0.88017889 0.11984054 0.61911484 1 2.636349 0 1.625816 2.379764 0 2.743639 0
40
+ H H6 1 0.09085953 0.71824704 0.59314943 1 0.596579 0 0.33015 0.42268 0 0.85804 0
41
+ H H7 1 0.09900075 0.09216926 0.21742318 1 0.5998 0 0.333174 0.426878 0 0.850271 0
42
+ H H8 1 0.09341378 0.09093582 0.59782362 1 0.604372 0 0.331568 0.424829 0 0.85308 0
43
+ H H9 1 0.71777992 0.09874026 0.58992628 1 0.596088 0 0.331815 0.425678 0 0.851396 0
44
+ H H10 1 0.16697151 0.54160748 0.43638083 1 0.11471 0 0.108286 0.125407 0 1.011215 0
45
+ H H11 1 0.82648913 0.47021329 0.54573878 1 0.118692 0 0.102521 0.121122 0 1.034926 0
46
+ H H12 1 0.64428540 0.07016451 0.95613298 1 0.1352 0 0.104639 0.122568 0 1.029805 0
47
+ H H13 1 0.36502753 0.91683722 0.05235359 1 0.124235 0 0.107115 0.123856 0 1.018289 0
48
+ H H14 1 0.84307664 0.11780819 0.11335578 1 0.147522 0 0.108434 0.126632 0 1.018645 0
49
+ H H15 1 0.13678880 0.86244181 0.90579488 1 0.138426 0 0.114206 0.141248 0 1.014612 0
50
+ H H16 1 0.59468638 0.40711306 0.36130674 1 0.14567 0 0.11089 0.127593 0 1.014606 0
51
+ H H17 1 0.42908401 0.61752011 0.61322458 1 0.133253 0 0.111084 0.13385 0 1.013582 0
52
+ H H18 1 0.73740972 0.63602002 0.97059596 1 0.069363 0 0.103518 0.118992 0 0.974888 0
53
+ H H19 1 0.82092103 0.55112799 0.88512661 1 0.059431 0 0.104432 0.118894 0 0.971257 0
54
+ H H20 1 0.82245154 0.38041304 0.05489572 1 0.058591 0 0.103 0.117071 0 0.974792 0
55
+ H H21 1 0.73952711 0.46512591 0.14074530 1 0.054682 0 0.100692 0.115036 0 0.983566 0
56
+ H H22 1 0.59943098 0.86197832 0.63111218 1 0.116223 0 0.104136 0.127931 0 1.02079 0
57
+ H H23 1 0.40798819 0.13167806 0.36030606 1 0.115087 0 0.10598 0.131462 0 1.017006 0
58
+ H H24 1 0.12465286 0.46734967 0.18185285 1 0.612711 0 0.345427 0.383385 0 0.849501 0
59
+ H H25 1 0.26982787 0.50591878 0.83928022 1 0.617788 0 0.340457 0.379944 0 0.859844 0
60
+ C C26 1 0.99021778 0.70450682 0.49338897 1 1.605114 0 0.238254 0.655459 0 4.091441 0
61
+ C C27 1 0.31155174 0.99384807 0.20419771 1 1.558676 0 0.239477 0.655333 0 4.08555 0
62
+ C C28 1 0.00361698 0.30365833 0.49604914 1 1.600583 0 0.234291 0.650149 0 4.10277 0
63
+ C C29 1 0.69531062 0.99740919 0.80199257 1 1.587083 0 0.237403 0.653021 0 4.089525 0
64
+ C C30 1 0.99294816 0.70277741 0.80792080 1 1.566059 0 0.237089 0.642803 0 4.111523 0
65
+ C C31 1 0.70035024 0.00519309 0.48801925 1 1.583007 0 0.237051 0.651697 0 4.082569 0
66
+ C C32 1 0.00027558 0.30503810 0.19902871 1 1.564328 0 0.234751 0.641244 0 4.120406 0
67
+ C C33 1 0.30647046 0.98923629 0.50414464 1 1.576826 0 0.237424 0.650899 0 4.084428 0
68
+ C C34 1 0.30714958 0.70089341 0.49173365 1 1.592697 0 0.235374 0.647728 0 4.09507 0
69
+ C C35 1 0.98697488 0.99724669 0.81048946 1 1.575739 0 0.239628 0.653343 0 4.081329 0
70
+ C C36 1 0.70670136 0.31317527 0.49377160 1 1.577846 0 0.236209 0.64882 0 4.092392 0
71
+ C C37 1 0.00071190 0.99321527 0.19924848 1 1.581056 0 0.237205 0.653392 0 4.084929 0
72
+ C C38 1 0.00415242 0.40601778 0.49322981 1 0.027812 0 -0.014443 -0.073209 0 3.936338 0
73
+ C C39 1 0.98916356 0.60515233 0.49057015 1 -0.026997 0 -0.011803 -0.069017 0 3.92601 0
74
+ C C40 1 0.10088885 0.42652762 0.46215747 1 0.041416 0 0.016709 0.123223 0 4.031484 0
75
+ C C41 1 0.89267521 0.58513701 0.52015952 1 0.094154 0 0.019055 0.129651 0 4.027662 0
76
+ C C42 1 0.09229120 0.52550768 0.46051002 1 0.05954 0 -0.085259 -0.149886 0 3.952043 0
77
+ C C43 1 0.90113951 0.48625858 0.52182559 1 0.018601 0 -0.086019 -0.148888 0 3.952355 0
78
+ C C44 1 0.41387586 0.99307641 0.10408812 1 0.035449 0 -0.008983 -0.068616 0 3.913611 0
79
+ C C45 1 0.59523570 0.99440859 0.90422416 1 -0.00388 0 -0.012044 -0.072587 0 3.924959 0
80
+ C C46 1 0.49402856 0.03600323 0.07679566 1 0.066224 0 0.025683 0.141051 0 4.007649 0
81
+ C C47 1 0.51558146 0.95055458 0.93199441 1 0.050322 0 0.018814 0.128096 0 4.022484 0
82
+ C C48 1 0.58248892 0.03662590 0.97767772 1 0.038153 0 -0.080747 -0.138979 0 3.932792 0
83
+ C C49 1 0.42697073 0.95015863 0.03092703 1 0.042911 0 -0.084992 -0.148519 0 3.950832 0
84
+ C C50 1 0.98303011 0.99642223 0.91409628 1 0.001712 0 -0.010942 -0.074148 0 3.903871 0
85
+ C C51 1 0.99945689 0.98763936 0.10159706 1 -0.000615 0 -0.012593 -0.076007 0 3.916624 0
86
+ C C52 1 0.89834016 0.06846291 0.97474981 1 0.04094 0 0.020833 0.133493 0 4.011516 0
87
+ C C53 1 0.08312622 0.91434712 0.04211622 1 0.072185 0 0.024662 0.137923 0 3.995402 0
88
+ C C54 1 0.90804559 0.06253856 0.06647973 1 0.022056 0 -0.087521 -0.155013 0 3.964206 0
89
+ C C55 1 0.07314185 0.91981544 0.95065367 1 0.079627 0 -0.078868 -0.137414 0 3.927656 0
90
+ C C56 1 0.41327707 0.60487824 0.48424278 1 0.023231 0 -0.010993 -0.071697 0 3.910242 0
91
+ C C57 1 0.60920559 0.41814434 0.49177219 1 0.003309 0 -0.012722 -0.074784 0 3.91306 0
92
+ C C58 1 0.46228161 0.54571387 0.41065736 1 0.018614 0 0.021095 0.133206 0 4.011445 0
93
+ C C59 1 0.56230036 0.47961760 0.56274007 1 0.074235 0 0.022273 0.133264 0 4.010213 0
94
+ C C60 1 0.55814338 0.45437589 0.41608500 1 0.005746 0 -0.085602 -0.152477 0 3.963036 0
95
+ C C61 1 0.46605936 0.57074740 0.55780023 1 0.042425 0 -0.084786 -0.152906 0 3.950436 0
96
+ C C62 1 0.99264653 0.60541377 0.91101282 1 0.082697 0 -0.005777 -0.090577 0 3.936696 0
97
+ C C63 1 0.99851968 0.40714166 0.10096519 1 -0.056903 0 -0.008097 -0.094904 0 3.952901 0
98
+ C C64 1 0.91270075 0.55529433 0.96306895 1 -0.03902 0 0.003194 0.07356 0 3.88064 0
99
+ C C65 1 0.08237092 0.45540083 0.04805013 1 0.010271 0 -0.010265 -0.106943 0 3.968887 0
100
+ C C66 1 0.91441239 0.46031449 0.05625709 1 0.022843 0 0.002836 0.075729 0 3.874106 0
101
+ C C67 1 0.07742841 0.55446910 0.95759554 1 -0.070225 0 -0.007622 -0.099044 0 3.954699 0
102
+ C C68 1 0.80917626 0.56161834 0.95916637 1 0.006405 0 -0.14514 -0.198115 0 3.857072 0
103
+ C C69 1 0.81046374 0.45464628 0.06533040 1 -0.008785 0 -0.14572 -0.195813 0 3.857889 0
104
+ C C70 1 0.40864737 0.98767856 0.50380899 1 0.080218 0 -0.011837 -0.071287 0 3.90686 0
105
+ C C71 1 0.59985599 0.00492429 0.48669192 1 0.07439 0 -0.012576 -0.074256 0 3.909363 0
106
+ C C72 1 0.46371632 0.91004713 0.58133165 1 0.075226 0 0.021573 0.134426 0 4.006891 0
107
+ C C73 1 0.54500207 0.08211339 0.40894220 1 0.058465 0 0.021618 0.138196 0 4.000971 0
108
+ C C74 1 0.55695705 0.92074155 0.57132915 1 -0.015245 0 -0.091031 -0.156645 0 3.977188 0
109
+ C C75 1 0.45121721 0.07214339 0.41936823 1 -0.018423 0 -0.090274 -0.157221 0 3.973638 0
110
+ C C76 1 0.18822205 0.39464414 0.07571115 1 1.540328 0 0.228843 0.582385 0 4.152059 0
111
+ C C77 1 0.16062899 0.60861517 0.91829119 1 1.539736 0 0.229182 0.582965 0 4.145519 0
112
+ Cl Cl78 1 0.23180882 0.33088491 0.43139788 1 -0.183748 0 0.000611 -0.061996 0 1.544949 0
113
+ Cl Cl79 1 0.76217759 0.68115527 0.55016392 1 -0.182019 0 0.004242 -0.062027 0 1.575535 0
114
+ Cl Cl80 1 0.49192225 0.08447095 0.16247042 1 -0.172845 0 0.011044 -0.053606 0 1.580781 0
115
+ Cl Cl81 1 0.51785686 0.90110890 0.84646724 1 -0.188109 0 -0.003114 -0.070987 0 1.540754 0
116
+ Cl Cl82 1 0.77994292 0.16599770 0.94383223 1 -0.179388 0 0.008439 -0.058444 0 1.541343 0
117
+ Cl Cl83 1 0.20141180 0.81690780 0.07288370 1 -0.170441 0 0.00857 -0.05053 0 1.519199 0
118
+ Cl Cl84 1 0.41047372 0.57624569 0.31327645 1 -0.173705 0 0.006377 -0.056186 0 1.51341 0
119
+ Cl Cl85 1 0.61609023 0.45005883 0.65798023 1 -0.169547 0 0.019724 -0.042497 0 1.548992 0
120
+ Cl Cl86 1 0.42373977 0.80054826 0.69022532 1 -0.164289 0 0.014786 -0.040798 0 1.528871 0
121
+ Cl Cl87 1 0.58548311 0.19103234 0.29893828 1 -0.175892 0 0.004811 -0.056226 0 1.517923 0
122
+ O O88 1 0.91538952 0.74162102 0.57235773 1 -1.184025 0 -0.356066 -0.622519 0 2.303595 0
123
+ O O89 1 0.27019929 0.07113004 0.24341475 1 -1.162747 0 -0.354728 -0.61022 0 2.329656 0
124
+ O O90 1 0.07990251 0.26331364 0.41972331 1 -1.181982 0 -0.357971 -0.623168 0 2.336489 0
125
+ O O91 1 0.73625292 0.92160821 0.76075451 1 -1.179793 0 -0.361692 -0.624799 0 2.346225 0
126
+ O O92 1 0.07320806 0.73903344 0.76427701 1 -1.176354 0 -0.352997 -0.613959 0 2.342949 0
127
+ O O93 1 0.74006886 0.08234416 0.41444895 1 -1.172435 0 -0.358804 -0.619685 0 2.346908 0
128
+ O O94 1 0.92450868 0.26519656 0.23525919 1 -1.173143 0 -0.351227 -0.605228 0 2.281462 0
129
+ O O95 1 0.26353050 0.91526462 0.58066943 1 -1.177169 0 -0.35753 -0.616958 0 2.348371 0
130
+ O O96 1 0.26358313 0.73905724 0.41900367 1 -1.179984 0 -0.360458 -0.62013 0 2.372016 0
131
+ O O97 1 0.91370701 0.07510044 0.76728924 1 -1.173304 0 -0.362633 -0.625308 0 2.358439 0
132
+ O O98 1 0.74324950 0.26876376 0.57318858 1 -1.174251 0 -0.357609 -0.618889 0 2.357964 0
133
+ O O99 1 0.07752278 0.91954850 0.23893855 1 -1.176139 0 -0.35997 -0.622111 0 2.372298 0
134
+ O O100 1 0.06561121 0.92164026 0.77037929 1 -1.17807 0 -0.343602 -0.597931 0 2.278809 0
135
+ O O101 1 0.74395663 0.27391172 0.41734924 1 -1.169779 0 -0.346601 -0.608768 0 2.270764 0
136
+ O O102 1 0.92504386 0.07252013 0.23561868 1 -1.181249 0 -0.349908 -0.611086 0 2.272591 0
137
+ O O103 1 0.26711586 0.73646574 0.57147857 1 -1.173662 0 -0.344413 -0.60429 0 2.27578 0
138
+ O O104 1 0.91663018 0.73989696 0.76928425 1 -1.166359 0 -0.335346 -0.5919 0 2.240459 0
139
+ O O105 1 0.26838403 0.06678076 0.42741029 1 -1.171887 0 -0.34943 -0.612806 0 2.318969 0
140
+ O O106 1 0.07620132 0.26557770 0.23906621 1 -1.170335 0 -0.337678 -0.60215 0 2.317288 0
141
+ O O107 1 0.73836014 0.92785350 0.56486150 1 -1.182663 0 -0.349657 -0.613266 0 2.31984 0
142
+ O O108 1 0.73325792 0.07460497 0.76467130 1 -1.168427 0 -0.344473 -0.602177 0 2.260151 0
143
+ O O109 1 0.06978025 0.74041626 0.41915194 1 -1.177736 0 -0.346362 -0.603899 0 2.272174 0
144
+ O O110 1 0.27062859 0.91921454 0.23998477 1 -1.174079 0 -0.349308 -0.610079 0 2.274763 0
145
+ O O111 1 0.92571040 0.26663514 0.57323556 1 -1.177558 0 -0.342772 -0.600291 0 2.259201 0
146
+ O O112 1 0.79807385 0.07077511 0.56394178 1 -1.224165 0 -0.693519 -1.06743 0 2.356491 0
147
+ O O113 1 0.06677984 0.06576493 0.56933249 1 -1.229263 0 -0.693715 -1.068693 0 2.359345 0
148
+ O O114 1 0.07053076 0.06668276 0.29755988 1 -1.226264 0 -0.694466 -1.072087 0 2.358356 0
149
+ O O115 1 0.06460724 0.79828544 0.56685286 1 -1.227018 0 -0.693502 -1.072003 0 2.358101 0
150
+ O O116 1 0.14883238 0.94867233 0.45192201 1 -1.199557 0 -0.7925 -1.150047 0 2.133241 0
151
+ O O117 1 0.95034446 0.95220353 0.44838569 1 -1.200658 0 -0.791616 -1.147649 0 2.128974 0
152
+ O O118 1 0.95289037 0.14863834 0.44973300 1 -1.196528 0 -0.790135 -1.151876 0 2.124718 0
153
+ O O119 1 0.94828084 0.95089180 0.64789037 1 -1.199387 0 -0.790499 -1.151362 0 2.129679 0
154
+ O O120 1 0.19617580 0.41901375 0.14767796 1 -1.089557 0 -0.32232 -0.452714 0 2.233879 0
155
+ O O121 1 0.26761989 0.33273342 0.02634413 1 -1.10251 0 -0.283437 -0.455934 0 2.055345 0
156
+ O O122 1 0.26371369 0.56927477 0.84981860 1 -1.097958 0 -0.326796 -0.461655 0 2.233832 0
157
+ O O123 1 0.13912561 0.67886294 0.95285410 1 -1.096992 0 -0.268777 -0.444025 0 2.115854 0
qmof_database/relaxed_structures/qmof-3d08513.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FePH5(CO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.85435559
5
+ _cell_length_b 8.01830048
6
+ _cell_length_c 16.90754063
7
+ _cell_angle_alpha 90.00000266
8
+ _cell_angle_beta 90.00005823
9
+ _cell_angle_gamma 108.19712834
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FePH5(CO3)2
12
+ _chemical_formula_sum 'Fe4 P4 H20 C8 O24'
13
+ _cell_volume 625.19045274
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Fe Fe0 1 0.94230323 0.07272748 0.83918192 1 1.547046 4.590942 2.090051 4.067 1.512728 4.61817 2.509629 4.143 1.662661 4.69271 2.400288 4.273 0.908991 1.406844 4.559541 2.583554 4.044
45
+ Fe Fe1 1 0.55769610 0.42727500 0.33917952 1 1.546983 4.590963 2.090138 4.067 1.512704 4.618187 2.509724 4.143 1.662641 4.692727 2.400372 4.273 0.908909 1.406804 4.559355 2.583638 4.044
46
+ Fe Fe2 1 0.05769439 0.92727355 0.16082116 1 1.547039 4.590961 2.090169 4.067 1.512708 4.618179 2.509768 4.143 1.662652 4.692719 2.40041 4.273 0.908902 1.406798 4.559244 2.583687 4.044
47
+ Fe Fe3 1 0.44230218 0.57272734 0.66081765 1 1.547066 4.590948 2.09004 4.067 1.512763 4.618175 2.5096 4.143 1.662694 4.692715 2.400266 4.273 0.908993 1.406884 4.55953 2.583517 4.044
48
+ P P4 1 0.59404587 0.36102660 0.82208240 1 1.642055 0.014338 4.649584 0.013 1.511985 0.021534 5.148186 0.022 1.578499 0.016517 5.103482 0.019 0.386928 1.464383 0.02593 5.178811 0.025
49
+ P P5 1 0.90595000 0.13897323 0.32208482 1 1.641997 0.014329 4.64958 0.013 1.511949 0.021534 5.148176 0.022 1.578457 0.016516 5.103483 0.019 0.386867 1.464323 0.025929 5.178836 0.025
50
+ P P6 1 0.40594902 0.63897311 0.17791595 1 1.642113 0.014344 4.649486 0.013 1.512063 0.021531 5.148068 0.022 1.578576 0.016515 5.103373 0.019 0.386913 1.464446 0.025931 5.178738 0.025
51
+ P P7 1 0.09404489 0.86102648 0.67791766 1 1.642065 0.014345 4.649634 0.013 1.511995 0.021535 5.148236 0.022 1.57851 0.016518 5.103531 0.019 0.386913 1.464382 0.025928 5.178854 0.025
52
+ H H8 1 0.70499727 0.59527466 0.91504212 1 0.181467 -0.000406 0.93539 0.0 0.198379 4.3e-05 0.987924 0.0 0.201357 -9.2e-05 0.986675 0.0 0.107401 0.196137 0.000161 0.988982 0.001
53
+ H H9 1 0.79500324 0.90472946 0.41504334 1 0.181379 -0.000416 0.935445 0.0 0.198275 4.3e-05 0.988014 0.0 0.201254 -9.2e-05 0.986761 0.0 0.107343 0.196044 0.00016 0.989053 0.001
54
+ H H10 1 0.29499961 0.40472899 0.08495741 1 0.181363 -0.000397 0.93551 0.0 0.198263 4.3e-05 0.988068 0.0 0.201242 -9.2e-05 0.986817 0.0 0.10733 0.196033 0.000161 0.989109 0.001
55
+ H H11 1 0.20499504 0.09527289 0.58495796 1 0.18146 -0.00041 0.935409 0.0 0.19837 4.3e-05 0.987947 0.0 0.201352 -9.2e-05 0.986691 0.0 0.107382 0.196127 0.00016 0.989003 0.001
56
+ H H12 1 0.02487779 0.57050362 0.87108294 1 0.180259 0.000463 0.934443 0.001 0.197634 0.000723 0.987188 0.001 0.201011 0.000493 0.985338 0.001 0.108957 0.195047 0.000934 0.988766 0.002
57
+ H H13 1 0.47511961 0.92949745 0.37108539 1 0.180252 0.000458 0.93446 0.001 0.197621 0.000724 0.987211 0.001 0.200992 0.000493 0.985367 0.001 0.108942 0.195034 0.000934 0.988792 0.002
58
+ H H14 1 0.97511842 0.42949871 0.12891541 1 0.180276 0.000465 0.934377 0.001 0.197645 0.000723 0.98714 0.001 0.20102 0.000494 0.985291 0.001 0.108956 0.195058 0.000935 0.988722 0.002
59
+ H H15 1 0.52487594 0.07050357 0.62891650 1 0.180259 0.000458 0.934475 0.001 0.197631 0.000724 0.987219 0.001 0.201006 0.000493 0.985373 0.001 0.108939 0.195042 0.000933 0.988798 0.002
60
+ H H16 1 0.83749292 0.41891234 0.94596680 1 0.180525 0.000476 0.952611 0.001 0.194766 0.000629 1.010709 0.001 0.197431 0.000372 1.010382 0.001 0.107031 0.192734 0.000874 1.011114 0.002
61
+ H H17 1 0.66249932 0.08108758 0.44597093 1 0.1805 0.000472 0.952677 0.001 0.194734 0.000629 1.010794 0.001 0.197396 0.000372 1.010471 0.001 0.107009 0.192702 0.000873 1.011187 0.002
62
+ H H18 1 0.16249991 0.58108736 0.05403036 1 0.180473 0.000479 0.952752 0.001 0.194706 0.000629 1.010868 0.001 0.197369 0.000372 1.010544 0.001 0.106993 0.192676 0.000875 1.011266 0.002
63
+ H H19 1 0.33749351 0.91891212 0.55403274 1 0.180553 0.000471 0.952646 0.001 0.194799 0.000629 1.01074 0.001 0.197463 0.000372 1.010415 0.001 0.107037 0.192767 0.000873 1.011138 0.002
64
+ H H20 1 0.40866179 0.87673893 0.87653086 1 0.433753 -0.000413 0.867698 0.0 0.405095 0.000243 0.927782 0.001 0.419092 -5.1e-05 0.907676 0.001 0.300751 0.395127 0.000522 0.942096 0.002
65
+ H H21 1 0.09132944 0.62326212 0.37652787 1 0.43388 -0.000412 0.867533 0.0 0.405191 0.000243 0.927656 0.001 0.419187 -5.1e-05 0.907549 0.001 0.300806 0.395217 0.000522 0.941978 0.002
66
+ H H22 1 0.59132691 0.12326075 0.12347281 1 0.433807 -0.000412 0.867604 0.0 0.405109 0.000243 0.927748 0.001 0.419105 -5.1e-05 0.907644 0.001 0.30078 0.395137 0.000523 0.942071 0.002
67
+ H H23 1 0.90866058 0.37674019 0.62346870 1 0.433822 -0.000414 0.867615 0.0 0.405178 0.000243 0.927673 0.001 0.419175 -5.1e-05 0.907566 0.001 0.300795 0.395209 0.000521 0.941988 0.002
68
+ H H24 1 0.47042350 0.81223100 0.79193311 1 0.437072 -0.000719 0.859571 0.001 0.410736 2.9e-05 0.916665 0.002 0.423923 -0.000381 0.898007 0.001 0.303436 0.401424 0.000415 0.929833 0.002
69
+ H H25 1 0.02957624 0.68777525 0.29193070 1 0.437056 -0.000719 0.85954 0.001 0.410726 2.9e-05 0.916659 0.002 0.423908 -0.000381 0.89801 0.001 0.303439 0.401414 0.000416 0.929827 0.002
70
+ H H26 1 0.52957197 0.18777394 0.20807055 1 0.437054 -0.00072 0.85952 0.001 0.41073 2.8e-05 0.916647 0.002 0.423911 -0.000381 0.898 0.001 0.303438 0.401416 0.000416 0.929818 0.002
71
+ H H27 1 0.97042263 0.31223233 0.70806646 1 0.437061 -0.000722 0.859615 0.001 0.41073 2.9e-05 0.916678 0.002 0.423916 -0.000381 0.89802 0.001 0.303432 0.40142 0.000415 0.929843 0.002
72
+ C C28 1 0.81199626 0.50017082 0.89612513 1 -0.648415 0.008709 3.580728 0.014 -0.702041 0.0074 3.807499 0.012 -0.714386 0.005461 3.805508 0.009 -0.246261 -0.693178 0.009032 3.809257 0.013
73
+ C C29 1 0.68800144 0.99983196 0.39612750 1 -0.648228 0.008727 3.580785 0.014 -0.701826 0.007399 3.807591 0.012 -0.714168 0.00546 3.805605 0.009 -0.246112 -0.692966 0.009031 3.809322 0.013
74
+ C C30 1 0.18799995 0.49983151 0.10387262 1 -0.648245 0.008691 3.58082 0.014 -0.701856 0.0074 3.807636 0.012 -0.714201 0.00546 3.805649 0.009 -0.246125 -0.692996 0.009034 3.809378 0.013
75
+ C C31 1 0.31199477 0.00017038 0.60387439 1 -0.648439 0.008722 3.580819 0.014 -0.702061 0.0074 3.807584 0.012 -0.714406 0.005461 3.80559 0.009 -0.246223 -0.693195 0.009031 3.809333 0.013
76
+ C C32 1 0.09689809 0.94361005 0.98956736 1 0.56838 -0.008109 3.863789 -0.006 0.521375 -0.000313 4.16365 0.0 0.555936 -0.002685 4.156817 -0.001 0.232814 0.49773 0.002023 4.167651 0.002
77
+ C C33 1 0.40311763 0.55639383 0.48956742 1 0.568458 -0.008119 3.863702 -0.006 0.521553 -0.000311 4.163464 0.0 0.556065 -0.002685 4.156707 -0.001 0.232961 0.497901 0.002021 4.167452 0.002
78
+ C C34 1 0.90311258 0.05639235 0.01043039 1 0.56848 -0.008104 3.863619 -0.006 0.521616 -0.000313 4.16335 0.0 0.556114 -0.002686 4.156597 -0.001 0.232972 0.497969 0.002024 4.167351 0.002
79
+ C C35 1 0.59690130 0.44360861 0.51043210 1 0.568275 -0.008129 3.86383 -0.006 0.5214 -0.000313 4.163525 0.0 0.555927 -0.002684 4.156746 -0.001 0.232839 0.49775 0.00202 4.167513 0.002
80
+ O O36 1 0.30042877 0.26299737 0.85976140 1 -0.852504 0.081603 1.97236 0.149 -0.808903 0.069905 2.260377 0.122 -0.862634 0.057215 2.242842 0.106 -0.370213 -0.770131 0.079969 2.271186 0.134
81
+ O O37 1 0.19956977 0.23700213 0.35976199 1 -0.852442 0.081595 1.972381 0.149 -0.808872 0.069898 2.260439 0.122 -0.862612 0.057209 2.242907 0.106 -0.370156 -0.770081 0.079979 2.271241 0.134
82
+ O O38 1 0.69956959 0.73700104 0.14023872 1 -0.852529 0.081596 1.972357 0.149 -0.808925 0.069898 2.260391 0.122 -0.862659 0.057209 2.242851 0.106 -0.37022 -0.770131 0.079982 2.271199 0.134
83
+ O O39 1 0.80042925 0.76299760 0.64023872 1 -0.852491 0.081598 1.972389 0.149 -0.808888 0.069902 2.260406 0.122 -0.862619 0.057213 2.242869 0.106 -0.370187 -0.770113 0.07997 2.271209 0.134
84
+ O O40 1 0.56018703 0.47976489 0.75314511 1 -0.828888 0.104921 1.959591 0.193 -0.78359 0.088814 2.254779 0.157 -0.84123 0.071573 2.233396 0.134 -0.366389 -0.742945 0.1018 2.268801 0.172
85
+ O O41 1 0.93980741 0.02022440 0.25314991 1 -0.828952 0.104929 1.959584 0.193 -0.783676 0.088819 2.254818 0.157 -0.841298 0.071577 2.233388 0.134 -0.366387 -0.742999 0.101838 2.268833 0.172
86
+ O O42 1 0.43980529 0.52022564 0.24684969 1 -0.828921 0.104926 1.959622 0.193 -0.783693 0.088819 2.254886 0.157 -0.841315 0.071577 2.233457 0.134 -0.36636 -0.743028 0.10182 2.268911 0.172
87
+ O O43 1 0.06018698 0.97976614 0.74685495 1 -0.828894 0.104924 1.9596 0.193 -0.783605 0.088816 2.254801 0.157 -0.841244 0.071575 2.233415 0.134 -0.366406 -0.742953 0.101811 2.268817 0.172
88
+ O O44 1 0.75216708 0.23251905 0.79004109 1 -0.87119 0.075855 1.980353 0.138 -0.812391 0.06696 2.255542 0.117 -0.86314 0.055131 2.235096 0.102 -0.36277 -0.776343 0.075991 2.268973 0.127
89
+ O O45 1 0.74783420 0.26747947 0.29003934 1 -0.871179 0.075849 1.980338 0.138 -0.812408 0.066954 2.255579 0.117 -0.86315 0.055126 2.235131 0.102 -0.362792 -0.776348 0.075996 2.269015 0.127
90
+ O O46 1 0.24783195 0.76748068 0.20996139 1 -0.871256 0.075848 1.980319 0.138 -0.812446 0.066956 2.255513 0.117 -0.863199 0.055127 2.235062 0.102 -0.362797 -0.776376 0.076002 2.268946 0.127
91
+ O O47 1 0.25216828 0.73251896 0.70995842 1 -0.871216 0.075855 1.980405 0.138 -0.8124 0.06696 2.255575 0.117 -0.863146 0.055131 2.235119 0.102 -0.362762 -0.776356 0.075993 2.269008 0.127
92
+ O O48 1 0.12765693 0.92009420 0.91637754 1 -0.580425 0.04288 2.144476 0.08 -0.530966 0.040451 2.386846 0.074 -0.570718 0.033016 2.379759 0.065 -0.269844 -0.503053 0.046275 2.390966 0.081
93
+ O O49 1 0.37235312 0.57990304 0.41636931 1 -0.580517 0.042896 2.14408 0.08 -0.531135 0.040463 2.386472 0.074 -0.570879 0.033028 2.379409 0.065 -0.269961 -0.503215 0.046297 2.390595 0.081
94
+ O O50 1 0.87234696 0.07990293 0.08363086 1 -0.580582 0.042897 2.143978 0.08 -0.531209 0.040465 2.386358 0.074 -0.570954 0.033029 2.379301 0.065 -0.269985 -0.503286 0.046301 2.390486 0.081
95
+ O O51 1 0.62765631 0.42009280 0.58362253 1 -0.580406 0.042883 2.144443 0.08 -0.530997 0.040451 2.386762 0.074 -0.570737 0.033016 2.379692 0.065 -0.26986 -0.50309 0.046279 2.39088 0.081
96
+ O O52 1 0.20736504 0.88345464 0.04583225 1 -0.55228 0.048401 2.058759 0.089 -0.511938 0.044318 2.30389 0.08 -0.549687 0.036317 2.296939 0.07 -0.272903 -0.485608 0.050458 2.30807 0.088
97
+ O O53 1 0.29265460 0.61653972 0.54582692 1 -0.552166 0.048396 2.058962 0.089 -0.511932 0.044315 2.304158 0.08 -0.549662 0.036314 2.297233 0.07 -0.272942 -0.48561 0.050445 2.308333 0.088
98
+ O O54 1 0.79265132 0.11653862 0.95417378 1 -0.552146 0.048387 2.059034 0.089 -0.511883 0.044311 2.304172 0.08 -0.54961 0.03631 2.297253 0.07 -0.272903 -0.485558 0.050436 2.308349 0.088
99
+ O O55 1 0.70737613 0.38345754 0.45416788 1 -0.552197 0.048406 2.058751 0.089 -0.511921 0.044317 2.303848 0.08 -0.549657 0.036317 2.296915 0.07 -0.272927 -0.485593 0.050457 2.308019 0.088
100
+ O O56 1 0.56517500 0.85541676 0.84354442 1 -0.836898 0.041054 1.906487 0.074 -0.802898 0.041089 2.107449 0.071 -0.838129 0.034398 2.069587 0.064 -0.567902 -0.778198 0.046168 2.133686 0.075
101
+ O O57 1 0.93482109 0.64458727 0.34354153 1 -0.836974 0.041056 1.906308 0.074 -0.802908 0.04109 2.107326 0.071 -0.838143 0.034399 2.06947 0.064 -0.567952 -0.778227 0.046174 2.133629 0.075
102
+ O O58 1 0.43481981 0.14458687 0.15645866 1 -0.836896 0.041057 1.906306 0.074 -0.802831 0.04109 2.107329 0.071 -0.838068 0.034399 2.069477 0.064 -0.567918 -0.778141 0.046178 2.13362 0.075
103
+ O O59 1 0.06517372 0.35541637 0.65645504 1 -0.83695 0.041059 1.906439 0.074 -0.802963 0.04109 2.107384 0.071 -0.838194 0.034399 2.069522 0.064 -0.56794 -0.778262 0.046168 2.133615 0.075
qmof_database/relaxed_structures/qmof-3ea6b66.cif ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H16C22N2O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.70342701
5
+ _cell_length_b 11.01330168
6
+ _cell_length_c 11.87300000
7
+ _cell_angle_alpha 106.58965771
8
+ _cell_angle_beta 93.14701918
9
+ _cell_angle_gamma 109.43447068
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H16C22N2O9
12
+ _chemical_formula_sum 'Zn4 H32 C44 N4 O18'
13
+ _cell_volume 1130.84521736
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 0.97335344 0.72906905 0.19460287 1 0 1.096803 0 1.765021 0 0 0.908386 0 2.242076 0 0 0.960177 0 2.179079 0 1.291725 0 0.698201 0.868798 0 2.289456 0
50
+ Zn Zn1 1 0.02664518 0.27093089 0.80539604 1 0 1.096795 0 1.765031 0 0 0.908369 0 2.242103 0 0 0.960164 0 2.179105 0 1.291752 0 0.698207 0.868783 0 2.289482 0
51
+ Zn Zn2 1 0.79787976 0.09984293 0.06029766 1 0 1.116287 0 1.709337 0 0 0.934669 0 2.171914 0 0 0.983476 0 2.112706 0 1.29794 0 0.708053 0.900385 0 2.213062 0
52
+ Zn Zn3 1 0.20211989 0.90015701 0.93970298 1 0 1.116258 0 1.70936 0 0 0.934621 0 2.171948 0 0 0.983429 0 2.112738 0 1.297943 0 0.708043 0.900328 0 2.21309 0
53
+ H H4 1 0.75159484 0.22205007 0.90567712 1 0 0.438169 0 0.855973 0 0 0.406499 0 0.919833 0 0 0.416731 0 0.905135 0 0.649803 0 0.297426 0.399013 0 0.930701 0
54
+ H H5 1 0.24840463 0.77794682 0.09432186 1 0 0.438194 0 0.855936 0 0 0.406494 0 0.919833 0 0 0.416726 0 0.905135 0 0.649321 0 0.297426 0.399008 0 0.930701 0
55
+ H H6 1 0.60259064 0.16502719 0.96364299 1 0 0.444592 0 0.856966 0 0 0.411737 0 0.923597 0 0 0.422555 0 0.907904 0 0.670627 0 0.297478 0.40374 0 0.935216 0
56
+ H H7 1 0.39740717 0.83497071 0.03635619 1 0 0.444591 0 0.856973 0 0 0.411727 0 0.923617 0 0 0.422546 0 0.907924 0 0.670632 0 0.297474 0.403732 0 0.935233 0
57
+ H H8 1 0.41488261 0.70605787 0.19769090 1 0 0.104257 0 0.952751 0 0 0.112828 0 1.018192 0 0 0.11743 0 1.013653 0 0.111319 0 0.107677 0.109323 0 1.022178 0
58
+ H H9 1 0.58511785 0.29394410 0.80231032 1 0 0.104276 0 0.952767 0 0 0.112846 0 1.018212 0 0 0.117444 0 1.013685 0 0.111414 0 0.107681 0.10934 0 1.022196 0
59
+ H H10 1 0.59033312 0.38736921 0.11154053 1 0 0.109745 0 0.957325 0 0 0.116433 0 1.02549 0 0 0.120445 0 1.022027 0 0.124574 0 0.108611 0.113459 0 1.027873 0
60
+ H H11 1 0.40966756 0.61263073 0.88845763 1 0 0.109759 0 0.957328 0 0 0.116445 0 1.025485 0 0 0.120457 0 1.022023 0 0.124979 0 0.108611 0.11347 0 1.027873 0
61
+ H H12 1 0.05688778 0.00226236 0.17590146 1 0 0.103744 0 0.949878 0 0 0.109428 0 1.014775 0 0 0.112374 0 1.011941 0 0.168033 0 0.124469 0.107218 0 1.016874 0
62
+ H H13 1 0.94311309 0.99774063 0.82410172 1 0 0.103728 0 0.949894 0 0 0.109415 0 1.014794 0 0 0.112358 0 1.011964 0 0.167997 0 0.124465 0.107205 0 1.016893 0
63
+ H H14 1 0.23431749 0.23308518 0.28763327 1 0 0.113155 0 0.955277 0 0 0.120383 0 1.019558 0 0 0.123271 0 1.019377 0 0.103192 0 0.106032 0.11829 0 1.019807 0
64
+ H H15 1 0.76568382 0.76691374 0.71236970 1 0 0.113101 0 0.955345 0 0 0.120346 0 1.019617 0 0 0.123216 0 1.019456 0 0.103191 0 0.106008 0.118253 0 1.019866 0
65
+ H H16 1 0.27693990 0.09253095 0.58811898 1 0 0.121237 0 0.973786 0 0 0.129731 0 1.037119 0 0 0.132847 0 1.036708 0 0.142018 0 0.106767 0.127474 0 1.037548 0
66
+ H H17 1 0.72305998 0.90746695 0.41188450 1 0 0.121265 0 0.973748 0 0 0.129763 0 1.037077 0 0 0.132878 0 1.036667 0 0.142032 0 0.106779 0.127505 0 1.037507 0
67
+ H H18 1 0.10288349 0.86322072 0.46105914 1 0 0.075214 0 0.922843 0 0 0.088949 0 0.976539 0 0 0.091188 0 0.975183 0 0.069397 0 0.118746 0.087074 0 0.977919 0
68
+ H H19 1 0.89711369 0.13677820 0.53893943 1 0 0.07522 0 0.922789 0 0 0.08891 0 0.976536 0 0 0.091147 0 0.975185 0 0.069403 0 0.118752 0.087033 0 0.977918 0
69
+ H H20 1 0.37124806 0.36036330 0.59921879 1 0 0.089341 0 0.952396 0 0 0.106196 0 1.014854 0 0 0.106677 0 1.015523 0 0.04304 0 0.099061 0.105826 0 1.014427 0
70
+ H H21 1 0.62875302 0.63963766 0.40078218 1 0 0.089292 0 0.952443 0 0 0.106154 0 1.014897 0 0 0.106634 0 1.015565 0 0.043139 0 0.099052 0.105785 0 1.014469 0
71
+ H H22 1 0.40741285 0.38596744 0.46108491 1 0 0.076594 0 0.93443 0 0 0.095307 0 0.99435 0 0 0.096459 0 0.994084 0 0.035652 0 0.094964 0.094446 0 0.994565 0
72
+ H H23 1 0.59258743 0.61403148 0.53891465 1 0 0.076584 0 0.93441 0 0 0.095296 0 0.994339 0 0 0.096447 0 0.994071 0 0.035641 0 0.094961 0.094436 0 0.994552 0
73
+ H H24 1 0.63114910 0.40125668 0.58948136 1 0 0.08631 0 0.923936 0 0 0.105285 0 0.979578 0 0 0.106079 0 0.979958 0 0.047456 0 0.099285 0.104659 0 0.979346 0
74
+ H H25 1 0.36885198 0.59874427 0.41051878 1 0 0.086308 0 0.923979 0 0 0.105282 0 0.979615 0 0 0.106075 0 0.979997 0 0.047467 0 0.099285 0.104655 0 0.979382 0
75
+ H H26 1 0.54107534 0.23239650 0.58695818 1 0 0.085234 0 0.928464 0 0 0.103399 0 0.988721 0 0 0.104557 0 0.988213 0 0.058131 0 0.098897 0.102585 0 0.989043 0
76
+ H H27 1 0.45892494 0.76760242 0.41304222 1 0 0.08525 0 0.928489 0 0 0.103408 0 0.988732 0 0 0.104564 0 0.988226 0 0.058148 0 0.098895 0.102593 0 0.989058 0
77
+ H H28 1 0.80344815 0.35884556 0.21585831 1 0 0.101987 0 0.94323 0 0 0.110191 0 1.006848 0 0 0.113184 0 1.003501 0 0.162649 0 0.123612 0.107774 0 1.009757 0
78
+ H H29 1 0.19655109 0.64115336 0.78414036 1 0 0.101974 0 0.943236 0 0 0.110178 0 1.006855 0 0 0.113171 0 1.003509 0 0.162632 0 0.123606 0.107762 0 1.009762 0
79
+ H H30 1 0.71139298 0.44926165 0.40089516 1 0 0.108254 0 0.947766 0 0 0.120865 0 1.003815 0 0 0.123742 0 1.003864 0 0.048392 0 0.108578 0.118761 0 1.004027 0
80
+ H H31 1 0.28860730 0.55073727 0.59910356 1 0 0.108252 0 0.947768 0 0 0.120863 0 1.003819 0 0 0.123739 0 1.003871 0 0.048768 0 0.108587 0.118759 0 1.004031 0
81
+ H H32 1 0.51780763 0.03742559 0.40766699 1 0 0.099623 0 0.957198 0 0 0.110428 0 1.019308 0 0 0.113212 0 1.019518 0 0.073202 0 0.104198 0.108543 0 1.019171 0
82
+ H H33 1 0.48219059 0.96257333 0.59233248 1 0 0.099636 0 0.957197 0 0 0.110436 0 1.019309 0 0 0.113224 0 1.019515 0 0.073162 0 0.104194 0.10854 0 1.019184 0
83
+ H H34 1 0.61643499 0.96194264 0.22095531 1 0 0.098339 0 0.956408 0 0 0.105283 0 1.021873 0 0 0.108364 0 1.018204 0 0.166336 0 0.120365 0.10272 0 1.024992 0
84
+ H H35 1 0.38356322 0.03805628 0.77904415 1 0 0.098364 0 0.956391 0 0 0.105289 0 1.021877 0 0 0.108373 0 1.018209 0 0.166347 0 0.120359 0.102726 0 1.024998 0
85
+ C C36 1 0.39687407 0.59811459 0.16721611 1 0 -0.049015 0 3.695997 0 0 -0.087824 0 3.950359 0 0 -0.08319 0 3.967017 0 -0.016751 0 -0.070436 -0.091533 0 3.940857 0
86
+ C C37 1 0.60312598 0.40188636 0.83278314 1 0 -0.049056 0 3.696085 0 0 -0.087874 0 3.950451 0 0 -0.083241 0 3.967111 0 -0.016928 0 -0.070453 -0.091581 0 3.940945 0
87
+ C C38 1 0.25218874 0.50245764 0.13532491 1 0 -0.083675 0 3.707119 0 0 -0.068736 0 3.946913 0 0 -0.077663 0 3.968319 0 -0.035387 0 -0.01399 -0.062681 0 3.932347 0
88
+ C C39 1 0.74781131 0.49754331 0.86467433 1 0 -0.083604 0 3.707222 0 0 -0.068704 0 3.947042 0 0 -0.077635 0 3.968457 0 -0.035294 0 -0.013983 -0.062643 0 3.932468 0
89
+ C C40 1 0.22939222 0.36249138 0.09405792 1 0 -0.037129 0 3.645431 0 0 -0.033489 0 3.88059 0 0 -0.032027 0 3.896603 0 0.017555 0 0.011438 -0.033663 0 3.869407 0
90
+ C C41 1 0.77060990 0.63750957 0.90594142 1 0 -0.037273 0 3.64559 0 0 -0.03359 0 3.880738 0 0 -0.032129 0 3.89675 0 0.01726 0 0.011441 -0.033767 0 3.869557 0
91
+ C C42 1 0.35257085 0.32148610 0.08402740 1 0 -0.091192 0 3.723687 0 0 -0.074597 0 3.963625 0 0 -0.084107 0 3.985415 0 -0.046446 0 -0.015378 -0.068924 0 3.948934 0
92
+ C C43 1 0.64743167 0.67851587 0.91597307 1 0 -0.091086 0 3.723567 0 0 -0.074498 0 3.963489 0 0 -0.084005 0 3.985281 0 -0.046227 0 -0.015386 -0.068829 0 3.948805 0
93
+ C C44 1 0.49585694 0.41963938 0.11960209 1 0 -0.048412 0 3.695408 0 0 -0.0883 0 3.94824 0 0 -0.08374 0 3.966111 0 -0.054046 0 -0.070906 -0.089927 0 3.935373 0
94
+ C C45 1 0.50414374 0.58036056 0.88039522 1 0 -0.048515 0 3.695401 0 0 -0.088407 0 3.948221 0 0 -0.083848 0 3.966092 0 -0.054515 0 -0.070942 -0.090033 0 3.935354 0
95
+ C C46 1 0.51924327 0.55798821 0.16207672 1 0 -0.075779 0 3.770942 0 0 -0.049591 0 4.00796 0 0 -0.059887 0 4.031888 0 -0.02079 0 -0.022679 -0.043315 0 3.992583 0
96
+ C C47 1 0.48075679 0.44201274 0.83792168 1 0 -0.075756 0 3.771019 0 0 -0.049525 0 4.00797 0 0 -0.059822 0 4.031899 0 -0.020624 0 -0.022663 -0.043251 0 3.992593 0
97
+ C C48 1 0.67345541 0.66310252 0.19698934 1 0 0.630128 0 3.944629 0 0 0.580969 0 4.24093 0 0 0.614231 0 4.235469 0 1.551545 0 0.197597 0.558286 0 4.243675 0
98
+ C C49 1 0.32654424 0.33689741 0.80300878 1 0 0.630141 0 3.944698 0 0 0.580968 0 4.240996 0 0 0.614232 0 4.235534 0 1.55158 0 0.197608 0.558286 0 4.243739 0
99
+ C C50 1 0.12245845 0.54885536 0.14726870 1 0 0.641083 0 3.910514 0 0 0.592249 0 4.200987 0 0 0.625557 0 4.195693 0 1.589281 0 0.203801 0.569572 0 4.203566 0
100
+ C C51 1 0.87753873 0.45114356 0.85273072 1 0 0.641088 0 3.910663 0 0 0.592254 0 4.201139 0 0 0.625564 0 4.195843 0 1.589255 0 0.203804 0.569574 0 4.203721 0
101
+ C C52 1 0.07434651 0.25865575 0.05907428 1 0 0.70523 0 3.88684 0 0 0.643676 0 4.188666 0 0 0.681334 0 4.175917 0 1.624606 0 0.2225 0.617201 0 4.197384 0
102
+ C C53 1 0.92565417 0.74134419 0.94092472 1 0 0.705259 0 3.886881 0 0 0.64366 0 4.188757 0 0 0.68132 0 4.176007 0 1.624981 0 0.222447 0.617185 0 4.197476 0
103
+ C C54 1 0.33622510 0.17500131 0.03226424 1 0 0.659001 0 3.904063 0 0 0.604313 0 4.198144 0 0 0.638795 0 4.191713 0 1.59384 0 0.211197 0.5807 0 4.202044 0
104
+ C C55 1 0.66377599 0.82499964 0.96773590 1 0 0.659009 0 3.904111 0 0 0.604317 0 4.198194 0 0 0.638795 0 4.19177 0 1.593828 0 0.211221 0.580706 0 4.202095 0
105
+ C C56 1 0.10896611 0.02548106 0.26685427 1 0 0.16089 0 3.648719 0 0 0.129186 0 3.894931 0 0 0.138055 0 3.911231 0 0.396166 0 0.056068 0.123224 0 3.88403 0
106
+ C C57 1 0.89103538 0.97452092 0.73314784 1 0 0.160858 0 3.648653 0 0 0.129126 0 3.894908 0 0 0.137997 0 3.911206 0 0.396141 0 0.056064 0.123164 0 3.884007 0
107
+ C C58 1 0.20957733 0.15476010 0.33045651 1 0 -0.162119 0 3.687678 0 0 -0.178837 0 3.929992 0 0 -0.187468 0 3.95169 0 0.006703 0 -0.081518 -0.173245 0 3.91572 0
108
+ C C59 1 0.79042295 0.84523882 0.66954726 1 0 -0.161998 0 3.687714 0 0 -0.178749 0 3.929993 0 0 -0.187366 0 3.951704 0 0.006706 0 -0.081493 -0.173157 0 3.915723 0
109
+ C C60 1 0.27788029 0.18112413 0.44593666 1 0 0.152248 0 3.723733 0 0 0.169552 0 3.958245 0 0 0.174347 0 3.981657 0 0.018994 0 0.011638 0.166537 0 3.942229 0
110
+ C C61 1 0.72212062 0.81887377 0.55406434 1 0 0.152143 0 3.723873 0 0 0.169528 0 3.958278 0 0 0.174322 0 3.981686 0 0.019076 0 0.011637 0.166513 0 3.942263 0
111
+ C C62 1 0.23454159 0.07545033 0.49567435 1 0 -0.184098 0 3.706526 0 0 -0.202091 0 3.955716 0 0 -0.211369 0 3.979033 0 0.028479 0 -0.089232 -0.196109 0 3.939781 0
112
+ C C63 1 0.76545806 0.92454961 0.50432713 1 0 -0.184054 0 3.706556 0 0 -0.202071 0 3.955709 0 0 -0.211349 0 3.979027 0 0.028475 0 -0.089221 -0.196088 0 3.939773 0
113
+ C C64 1 0.13540420 0.94830744 0.42605251 1 0 0.126272 0 3.742696 0 0 0.093499 0 3.99684 0 0 0.100605 0 4.016518 0 0.392036 0 0.043653 0.089094 0 3.982891 0
114
+ C C65 1 0.86459339 0.05169249 0.57394804 1 0 0.126271 0 3.742672 0 0 0.093526 0 3.996835 0 0 0.100632 0 4.016513 0 0.392026 0 0.043657 0.089122 0 3.982885 0
115
+ C C66 1 0.39855808 0.31538668 0.51214228 1 0 -0.154903 0 3.672698 0 0 -0.199629 0 3.925997 0 0 -0.200793 0 3.93722 0 0.001858 0 -0.153037 -0.198615 0 3.918056 0
116
+ C C67 1 0.60144301 0.68461428 0.48785870 1 0 -0.154832 0 3.672735 0 0 -0.199574 0 3.925969 0 0 -0.20073 0 3.937183 0 0.001738 0 -0.153045 -0.19856 0 3.918028 0
117
+ C C68 1 0.55055837 0.30146462 0.53435598 1 0 -0.151256 0 3.67414 0 0 -0.195945 0 3.928557 0 0 -0.197248 0 3.939883 0 -0.01642 0 -0.151995 -0.194791 0 3.920387 0
118
+ C C69 1 0.44944335 0.69853532 0.46564476 1 0 -0.151285 0 3.674232 0 0 -0.195953 0 3.928624 0 0 -0.197261 0 3.939953 0 -0.016427 0 -0.151971 -0.194799 0 3.920454 0
119
+ C C70 1 0.73794820 0.29065533 0.26041370 1 0 0.144531 0 3.678251 0 0 0.111194 0 3.927669 0 0 0.119432 0 3.945342 0 0.440109 0 0.054641 0.10591 0 3.91577 0
120
+ C C71 1 0.26205002 0.70934359 0.73958661 1 0 0.144516 0 3.678221 0 0 0.111154 0 3.927648 0 0 0.119395 0 3.945322 0 0.440163 0 0.054602 0.105871 0 3.915748 0
121
+ C C72 1 0.68680293 0.34018719 0.36434920 1 0 -0.175618 0 3.706108 0 0 -0.19115 0 3.948205 0 0 -0.200941 0 3.971296 0 0.00692 0 -0.084743 -0.184931 0 3.932745 0
122
+ C C73 1 0.31319632 0.65981173 0.63565116 1 0 -0.175605 0 3.706058 0 0 -0.191129 0 3.948154 0 0 -0.200921 0 3.971246 0 0.006597 0 -0.084742 -0.184911 0 3.932695 0
123
+ C C74 1 0.60659472 0.25069375 0.42137049 1 0 0.15225 0 3.729494 0 0 0.168908 0 3.965158 0 0 0.174429 0 3.988303 0 0.03503 0 0.012653 0.165423 0 3.949337 0
124
+ C C75 1 0.39340700 0.74930619 0.57863024 1 0 0.15229 0 3.729417 0 0 0.168939 0 3.965093 0 0 0.174462 0 3.988236 0 0.034991 0 0.012654 0.165455 0 3.949268 0
125
+ C C76 1 0.58004566 0.11222183 0.36790944 1 0 -0.17599 0 3.712506 0 0 -0.193223 0 3.957741 0 0 -0.202703 0 3.980738 0 -0.068509 0 -0.086183 -0.187272 0 3.94232 0
126
+ C C77 1 0.41995605 0.88777811 0.63209214 1 0 -0.176025 0 3.712454 0 0 -0.193255 0 3.957704 0 0 -0.202738 0 3.980699 0 -0.068442 0 -0.086177 -0.187293 0 3.942289 0
127
+ C C78 1 0.63339362 0.06878735 0.26337059 1 0 0.150097 0 3.669535 0 0 0.118301 0 3.915532 0 0 0.127117 0 3.932082 0 0.415318 0 0.054687 0.112766 0 3.904471 0
128
+ C C79 1 0.36660459 0.93121156 0.73662888 1 0 0.150112 0 3.669596 0 0 0.118308 0 3.915588 0 0 0.127122 0 3.932144 0 0.415315 0 0.054692 0.112773 0 3.904524 0
129
+ N N80 1 0.07551582 0.92224452 0.31240839 1 0 -0.347101 0 3.302076 0 0 -0.263942 0 3.581646 0 0 -0.284264 0 3.594861 0 -1.270497 0 -0.331555 -0.249848 0 3.572257 0
130
+ N N81 1 0.92448217 0.07775643 0.68759076 1 0 -0.34712 0 3.302051 0 0 -0.263937 0 3.581604 0 0 -0.28426 0 3.594821 0 -1.270528 0 -0.331577 -0.249843 0 3.572215 0
131
+ N N82 1 0.71145508 0.15677425 0.21063626 1 0 -0.339648 0 3.295837 0 0 -0.253991 0 3.571483 0 0 -0.274659 0 3.58531 0 -1.220493 0 -0.326297 -0.240123 0 3.561799 0
132
+ N N83 1 0.28854353 0.84322568 0.78936349 1 0 -0.339644 0 3.295859 0 0 -0.253936 0 3.571454 0 0 -0.274611 0 3.585289 0 -1.220568 0 -0.326253 -0.240064 0 3.561764 0
133
+ O O84 1 0.69611234 0.15270628 0.94086495 1 0 -0.844637 0 1.913456 0 0 -0.776009 0 2.134965 0 0 -0.797898 0 2.09706 0 -1.272854 0 -0.576324 -0.760426 0 2.162366 0
134
+ O O85 1 0.30388610 0.84729061 0.05913398 1 0 -0.844635 0 1.913392 0 0 -0.775996 0 2.135006 0 0 -0.797883 0 2.097101 0 -1.272393 0 -0.57632 -0.760411 0 2.162403 0
135
+ O O86 1 0.77757472 0.61363170 0.20326787 1 0 -0.666261 0 2.055309 0 0 -0.593075 0 2.340242 0 0 -0.622135 0 2.322027 0 -1.156081 0 -0.337951 -0.572273 0 2.353796 0
136
+ O O87 1 0.22242556 0.38636722 0.79673000 1 0 -0.666232 0 2.055325 0 0 -0.593058 0 2.340279 0 0 -0.622116 0 2.322059 0 -1.156082 0 -0.337954 -0.572257 0 2.353834 0
137
+ O O88 1 0.69420585 0.78598410 0.21703404 1 0 -0.606035 0 1.934163 0 0 -0.565848 0 2.165554 0 0 -0.587292 0 2.156973 0 -1.171405 0 -0.318657 -0.550324 0 2.170816 0
138
+ O O89 1 0.30579277 0.21401584 0.78296487 1 0 -0.606061 0 1.934206 0 0 -0.565855 0 2.165589 0 0 -0.587297 0 2.157008 0 -1.171443 0 -0.318647 -0.55033 0 2.170849 0
139
+ O O90 1 0.15595070 0.68099898 0.18627844 1 0 -0.68895 0 2.056565 0 0 -0.606982 0 2.313507 0 0 -0.637068 0 2.29793 0 -1.180982 0 -0.336444 -0.585259 0 2.32413 0
140
+ O O91 1 0.84404895 0.31900096 0.81372220 1 0 -0.688927 0 2.056601 0 0 -0.606976 0 2.313552 0 0 -0.637061 0 2.297976 0 -1.181004 0 -0.336442 -0.585252 0 2.324176 0
141
+ O O92 1 0.99339605 0.46514293 0.12323926 1 0 -0.572522 0 1.951812 0 0 -0.526843 0 2.175211 0 0 -0.55026 0 2.167873 0 -1.165149 0 -0.298191 -0.509423 0 2.180287 0
142
+ O O93 1 0.00660154 0.53485700 0.87676129 1 0 -0.57256 0 1.951899 0 0 -0.526843 0 2.175254 0 0 -0.550266 0 2.16792 0 -1.165097 0 -0.298191 -0.509422 0 2.180331 0
143
+ O O94 1 0.01159445 0.21545830 0.13848630 1 0 -0.62057 0 2.03352 0 0 -0.557185 0 2.299279 0 0 -0.585859 0 2.285281 0 -1.151854 0 -0.307339 -0.537148 0 2.308464 0
144
+ O O95 1 0.98840624 0.78454164 0.86151354 1 0 -0.620538 0 2.033555 0 0 -0.557146 0 2.299336 0 0 -0.585812 0 2.28532 0 -1.151868 0 -0.307314 -0.537106 0 2.308518 0
145
+ O O96 1 0.00972194 0.21550713 0.95150206 1 0 -0.658601 0 2.157652 0 0 -0.579417 0 2.446257 0 0 -0.610394 0 2.428889 0 -1.190338 0 -0.310926 -0.556677 0 2.458237 0
146
+ O O97 1 0.99027668 0.78449281 0.04849685 1 0 -0.658604 0 2.157625 0 0 -0.579408 0 2.446253 0 0 -0.610389 0 2.428887 0 -1.190675 0 -0.310902 -0.556663 0 2.458221 0
147
+ O O98 1 0.20443214 0.08530645 0.01302068 1 0 -0.62509 0 2.06567 0 0 -0.543645 0 2.329774 0 0 -0.573325 0 2.315811 0 -1.150694 0 -0.308098 -0.52267 0 2.33889 0
148
+ O O99 1 0.79556689 0.91469450 0.98697852 1 0 -0.625098 0 2.065692 0 0 -0.543658 0 2.329797 0 0 -0.573334 0 2.315835 0 -1.150711 0 -0.308103 -0.522679 0 2.338898 0
149
+ O O100 1 0.44743718 0.14391013 0.00997060 1 0 -0.63201 0 2.014121 0 0 -0.577477 0 2.249335 0 0 -0.602361 0 2.239566 0 -1.193261 0 -0.310414 -0.559611 0 2.255526 0
150
+ O O101 1 0.55256350 0.85608980 0.99002841 1 0 -0.632031 0 2.014139 0 0 -0.577497 0 2.24937 0 0 -0.60238 0 2.239603 0 -1.193245 0 -0.310432 -0.559635 0 2.255563 0
qmof_database/relaxed_structures/qmof-4060ec8.cif ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH7C12O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.64190805
5
+ _cell_length_b 11.21369039
6
+ _cell_length_c 11.10702119
7
+ _cell_angle_alpha 82.39698461
8
+ _cell_angle_beta 73.54883651
9
+ _cell_angle_gamma 71.81475094
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH7C12O5
12
+ _chemical_formula_sum 'Al2 H14 C24 O10'
13
+ _cell_volume 752.88352922
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 0.49911597 0.50058621 0.50102109 1 2.504489 0 0.395622 1.643065 0 2.582597 0
35
+ Al Al1 1 0.99534543 0.50476661 0.50440043 1 2.50033 0 0.396946 1.637407 0 2.58382 0
36
+ H H2 1 0.20949292 0.43699026 0.65299777 1 0.657655 0 0.345114 0.420258 0 0.880598 0
37
+ H H3 1 0.69950451 0.65271540 0.43661117 1 0.660332 0 0.344727 0.418948 0 0.881771 0
38
+ H H4 1 0.10387866 0.36395801 0.23179922 1 0.129728 0 0.108637 0.11505 0 1.044064 0
39
+ H H5 1 0.98206314 0.23962234 0.11569513 1 0.06459 0 0.10265 0.098854 0 0.995527 0
40
+ H H6 1 0.42560186 0.32172176 0.77214955 1 0.088379 0 0.106096 0.10756 0 1.033543 0
41
+ H H7 1 0.15105470 0.21371264 0.88489009 1 0.068151 0 0.104303 0.101962 0 0.985826 0
42
+ H H8 1 0.79148980 0.57772014 0.88977006 1 0.08962 0 0.112134 0.119129 0 0.983428 0
43
+ H H9 1 0.67374450 0.57033919 0.12466034 1 0.108929 0 0.111534 0.118004 0 0.990855 0
44
+ H H10 1 0.30217926 0.23110120 0.36369418 1 0.105066 0 0.108787 0.116256 0 1.04408 0
45
+ H H11 1 0.66349190 0.11473953 0.23847907 1 0.06889 0 0.102606 0.098212 0 0.995076 0
46
+ H H12 1 0.47940354 0.77192879 0.32079584 1 0.082439 0 0.106457 0.10784 0 1.033021 0
47
+ H H13 1 0.74972260 0.88413044 0.21227861 1 0.070163 0 0.104425 0.102376 0 0.985365 0
48
+ H H14 1 0.74082496 0.89025794 0.57807548 1 0.099783 0 0.11174 0.11789 0 0.983566 0
49
+ H H15 1 0.63236784 0.12503181 0.57142841 1 0.090338 0 0.112033 0.119767 0 0.990323 0
50
+ C C16 1 0.87556132 0.27599983 0.48902474 1 1.580468 0 0.269061 0.639911 0 4.091482 0
51
+ C C17 1 0.64195184 0.49357056 0.73224815 1 1.540696 0 0.268794 0.650165 0 4.087657 0
52
+ C C18 1 0.13121321 0.73223754 0.49306294 1 1.597199 0 0.267851 0.647657 0 4.087194 0
53
+ C C19 1 0.36138274 0.48834065 0.27605926 1 1.582283 0 0.269402 0.638671 0 4.094799 0
54
+ C C20 1 0.43275198 0.47683728 0.13670627 1 -0.046165 0 -0.0074 -0.08459 0 3.928444 0
55
+ C C21 1 0.33916918 0.41531477 0.07046707 1 -0.009507 0 0.002855 0.060215 0 3.931104 0
56
+ C C22 1 0.59966456 0.52865046 0.07173841 1 -0.079071 0 -0.078411 -0.090042 0 4.003069 0
57
+ C C23 1 0.17546936 0.35470454 0.13156745 1 -0.045233 0 -0.088066 -0.128939 0 3.96461 0
58
+ C C24 1 0.10688329 0.28552591 0.06592890 1 -0.081278 0 -0.089971 -0.074639 0 4.033293 0
59
+ C C25 1 0.57886389 0.47562194 0.87208275 1 0.007847 0 -0.007894 -0.082651 0 3.932537 0
60
+ C C26 1 0.66867536 0.53079486 0.94010536 1 0.031083 0 -0.080002 -0.091627 0 3.999858 0
61
+ C C27 1 0.42259894 0.40929248 0.93585176 1 -0.02999 0 0.001241 0.064 0 3.93911 0
62
+ C C28 1 0.35291145 0.33341154 0.87232299 1 -0.055771 0 -0.095311 -0.145272 0 3.99137 0
63
+ C C29 1 0.20007601 0.27214715 0.93576850 1 -0.013569 0 -0.091392 -0.079526 0 4.045667 0
64
+ C C30 1 0.95479319 0.13666594 0.47731098 1 -0.005451 0 -0.005897 -0.082459 0 3.923745 0
65
+ C C31 1 0.17581981 0.07022214 0.41521755 1 -0.051505 0 0.002049 0.060695 0 3.92989 0
66
+ C C32 1 0.80076727 0.07191053 0.52932050 1 -0.090485 0 -0.079584 -0.094381 0 4.004255 0
67
+ C C33 1 0.33942512 0.13098157 0.35432680 1 0.029642 0 -0.088825 -0.131639 0 3.967072 0
68
+ C C34 1 0.54233155 0.06517453 0.28466400 1 -0.054557 0 -0.089438 -0.071661 0 4.03329 0
69
+ C C35 1 0.07316628 0.87209879 0.47537329 1 -0.02289 0 -0.006609 -0.080621 0 3.925674 0
70
+ C C36 1 0.86052726 0.94036704 0.53106049 1 0.02947 0 -0.079447 -0.088605 0 3.998818 0
71
+ C C37 1 0.23229386 0.93566111 0.40890328 1 -0.008523 0 0.000489 0.061122 0 3.93749 0
72
+ C C38 1 0.44086291 0.87198581 0.33254848 1 -0.073664 0 -0.095878 -0.143879 0 3.991656 0
73
+ C C39 1 0.59183579 0.93514601 0.27109697 1 -0.084928 0 -0.090919 -0.081293 0 4.044804 0
74
+ O O40 1 0.67324922 0.32890522 0.49502625 1 -1.261753 0 -0.23359 -0.585968 0 2.348932 0
75
+ O O41 1 0.83495978 0.50226348 0.68005227 1 -1.259998 0 -0.239507 -0.603798 0 2.333356 0
76
+ O O42 1 0.98033716 0.68053777 0.50375643 1 -1.266982 0 -0.239359 -0.602463 0 2.331976 0
77
+ O O43 1 0.50654351 0.49091604 0.32923503 1 -1.26038 0 -0.233209 -0.58346 0 2.346842 0
78
+ O O44 1 0.32663554 0.67456056 0.49943263 1 -1.264525 0 -0.23576 -0.601446 0 2.38304 0
79
+ O O45 1 0.16173840 0.49824022 0.33233054 1 -1.262918 0 -0.231203 -0.580082 0 2.376967 0
80
+ O O46 1 0.01057822 0.33267682 0.49551929 1 -1.261412 0 -0.230131 -0.579347 0 2.379862 0
81
+ O O47 1 0.49613271 0.50204349 0.67515121 1 -1.259773 0 -0.236472 -0.601997 0 2.380125 0
82
+ O O48 1 0.24657959 0.44965019 0.56204316 1 -1.467885 0 -0.451076 -0.988468 0 2.195166 0
83
+ O O49 1 0.74143993 0.56179335 0.44948956 1 -1.469356 0 -0.450203 -0.986162 0 2.19466 0
qmof_database/relaxed_structures/qmof-40dfb58.cif ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BaH14C4N8O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.39322078
5
+ _cell_length_b 11.50633000
6
+ _cell_length_c 14.16733077
7
+ _cell_angle_alpha 90.00006704
8
+ _cell_angle_beta 90.00008134
9
+ _cell_angle_gamma 89.99998820
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BaH14C4N8O5
12
+ _chemical_formula_sum 'Ba4 H56 C16 N32 O20'
13
+ _cell_volume 1205.19836633
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ba Ba0 1 0.00000490 0.08291048 0.64083000 1 0 1.578053 0 1.218073 0 0 1.412923 0 1.647022 0 0 1.450002 0 1.602459 0 0 0.921059 1.386018 0 1.678229 0
49
+ Ba Ba1 1 0.99999887 0.91708931 0.35916868 1 0 1.57808 0 1.218044 0 0 1.412936 0 1.647018 0 0 1.450029 0 1.602431 0 0 0.921086 1.386029 0 1.678224 0
50
+ Ba Ba2 1 0.50000683 0.41708875 0.14082861 1 0 1.578074 0 1.218049 0 0 1.412973 0 1.646951 0 0 1.450011 0 1.602454 0 0 0.921081 1.386065 0 1.678159 0
51
+ Ba Ba3 1 0.50000235 0.58290930 0.85916937 1 0 1.578087 0 1.218038 0 0 1.412954 0 1.647 0 0 1.450058 0 1.602397 0 0 0.921067 1.386045 0 1.678206 0
52
+ H H4 1 0.34569048 0.91608148 0.72749823 1 0 0.394765 0 0.907652 0 0 0.35841 0 0.988061 0 0 0.36812 0 0.97373 0 0 0.29736 0.351512 0 0.998235 0
53
+ H H5 1 0.34569137 0.08391746 0.27250104 1 0 0.394772 0 0.90761 0 0 0.358418 0 0.988045 0 0 0.368128 0 0.973714 0 0 0.297366 0.351519 0 0.99822 0
54
+ H H6 1 0.15430779 0.58391788 0.22749908 1 0 0.394731 0 0.907668 0 0 0.358373 0 0.988111 0 0 0.368083 0 0.973779 0 0 0.297344 0.351474 0 0.998285 0
55
+ H H7 1 0.15430990 0.41608196 0.77250145 1 0 0.394766 0 0.907639 0 0 0.358412 0 0.988056 0 0 0.368122 0 0.973726 0 0 0.297366 0.351513 0 0.99823 0
56
+ H H8 1 0.65430923 0.08391831 0.27250116 1 0 0.394773 0 0.907626 0 0 0.358418 0 0.988048 0 0 0.368128 0 0.973717 0 0 0.297372 0.351518 0 0.998223 0
57
+ H H9 1 0.65430699 0.91608146 0.72749905 1 0 0.394741 0 0.907657 0 0 0.358386 0 0.98809 0 0 0.368096 0 0.973759 0 0 0.29736 0.351487 0 0.998264 0
58
+ H H10 1 0.84569193 0.41608191 0.77250101 1 0 0.394769 0 0.907611 0 0 0.358413 0 0.988052 0 0 0.368123 0 0.973721 0 0 0.297357 0.351514 0 0.998226 0
59
+ H H11 1 0.84569117 0.58391783 0.22749864 1 0 0.394753 0 0.907649 0 0 0.358398 0 0.988074 0 0 0.368108 0 0.973743 0 0 0.297366 0.351499 0 0.998248 0
60
+ H H12 1 0.35755292 0.03503082 0.78192656 1 0 0.386451 0 0.933494 0 0 0.35 0 1.00845 0 0 0.360307 0 0.993447 0 0 0.289377 0.342758 0 1.018987 0
61
+ H H13 1 0.35755336 0.96496985 0.21807414 1 0 0.386452 0 0.933494 0 0 0.350007 0 1.00844 0 0 0.360314 0 0.993437 0 0 0.289386 0.342765 0 1.018978 0
62
+ H H14 1 0.14244431 0.46496948 0.28192706 1 0 0.386422 0 0.933531 0 0 0.349974 0 1.008483 0 0 0.360281 0 0.99348 0 0 0.289372 0.342732 0 1.019021 0
63
+ H H15 1 0.14244623 0.53503123 0.71807347 1 0 0.386441 0 0.933513 0 0 0.349992 0 1.008465 0 0 0.360299 0 0.993462 0 0 0.28937 0.342749 0 1.019003 0
64
+ H H16 1 0.64244679 0.96496896 0.21807283 1 0 0.38645 0 0.933498 0 0 0.350004 0 1.008445 0 0 0.360311 0 0.993442 0 0 0.289377 0.342761 0 1.018983 0
65
+ H H17 1 0.64244500 0.03502994 0.78192666 1 0 0.38643 0 0.933524 0 0 0.349978 0 1.008483 0 0 0.360285 0 0.993479 0 0 0.289369 0.342736 0 1.019019 0
66
+ H H18 1 0.85755541 0.53503118 0.71807303 1 0 0.386418 0 0.933543 0 0 0.349967 0 1.0085 0 0 0.360274 0 0.993496 0 0 0.28936 0.342724 0 1.019038 0
67
+ H H19 1 0.85755348 0.46496943 0.28192662 1 0 0.386434 0 0.933518 0 0 0.349983 0 1.008476 0 0 0.360289 0 0.993472 0 0 0.289373 0.34274 0 1.019014 0
68
+ H H20 1 0.11738562 0.97290426 0.91179541 1 0 0.101789 0 0.949409 0 0 0.118172 0 1.01023 0 0 0.119805 0 1.00906 0 0 0.108323 0.116908 0 1.011228 0
69
+ H H21 1 0.11738603 0.02709645 0.08820439 1 0 0.101802 0 0.949422 0 0 0.118176 0 1.010228 0 0 0.119795 0 1.009073 0 0 0.108336 0.116911 0 1.011229 0
70
+ H H22 1 0.38261449 0.52709536 0.41179638 1 0 0.10183 0 0.949416 0 0 0.118179 0 1.010239 0 0 0.119804 0 1.009077 0 0 0.108337 0.116917 0 1.011236 0
71
+ H H23 1 0.38261474 0.47290357 0.58820362 1 0 0.101802 0 0.949418 0 0 0.118176 0 1.010228 0 0 0.119809 0 1.009055 0 0 0.108339 0.116911 0 1.011229 0
72
+ H H24 1 0.88261409 0.02709640 0.08820468 1 0 0.101801 0 0.949417 0 0 0.118175 0 1.010225 0 0 0.119794 0 1.00907 0 0 0.108334 0.116911 0 1.011225 0
73
+ H H25 1 0.88261368 0.97290421 0.91179499 1 0 0.10178 0 0.949414 0 0 0.118163 0 1.010237 0 0 0.119795 0 1.009067 0 0 0.108318 0.116899 0 1.011236 0
74
+ H H26 1 0.61738522 0.47290443 0.58820441 1 0 0.101794 0 0.949427 0 0 0.118163 0 1.010242 0 0 0.119782 0 1.009088 0 0 0.108337 0.116899 0 1.011243 0
75
+ H H27 1 0.61738633 0.52709621 0.41179647 1 0 0.101795 0 0.949437 0 0 0.118161 0 1.010247 0 0 0.119779 0 1.009092 0 0 0.108331 0.116897 0 1.011248 0
76
+ H H28 1 0.11720671 0.42379843 0.56636664 1 0 0.100762 0 0.949966 0 0 0.117275 0 1.010375 0 0 0.118846 0 1.009345 0 0 0.10706 0.11611 0 1.011198 0
77
+ H H29 1 0.11720380 0.57620227 0.43363528 1 0 0.100733 0 0.950034 0 0 0.117251 0 1.010422 0 0 0.118823 0 1.009391 0 0 0.107041 0.116086 0 1.011244 0
78
+ H H30 1 0.38279535 0.07620156 0.06636695 1 0 0.100755 0 0.949972 0 0 0.117272 0 1.010372 0 0 0.118844 0 1.009339 0 0 0.107064 0.116107 0 1.011193 0
79
+ H H31 1 0.38279367 0.92379824 0.93363305 1 0 0.100746 0 0.949981 0 0 0.117266 0 1.010382 0 0 0.118838 0 1.009352 0 0 0.107055 0.116101 0 1.011203 0
80
+ H H32 1 0.88279436 0.57620222 0.43363487 1 0 0.100728 0 0.949997 0 0 0.117244 0 1.010392 0 0 0.118816 0 1.00936 0 0 0.107041 0.116078 0 1.011215 0
81
+ H H33 1 0.88279456 0.42379751 0.56636693 1 0 0.100771 0 0.949945 0 0 0.117289 0 1.010344 0 0 0.11886 0 1.009311 0 0 0.107062 0.116124 0 1.011165 0
82
+ H H34 1 0.61720571 0.92379823 0.93363385 1 0 0.100773 0 0.949946 0 0 0.117294 0 1.010344 0 0 0.118865 0 1.009314 0 0 0.107067 0.116129 0 1.011163 0
83
+ H H35 1 0.61720469 0.07620154 0.06636563 1 0 0.100761 0 0.949945 0 0 0.117272 0 1.01036 0 0 0.118844 0 1.009327 0 0 0.107055 0.116107 0 1.011181 0
84
+ H H36 1 0.34955356 0.25594308 0.70345457 1 0 0.388497 0 0.924652 0 0 0.351728 0 1.001404 0 0 0.361706 0 0.986834 0 0 0.294686 0.344682 0 1.011681 0
85
+ H H37 1 0.34955158 0.74405759 0.29654541 1 0 0.388478 0 0.924603 0 0 0.351703 0 1.001425 0 0 0.361682 0 0.986853 0 0 0.29467 0.344658 0 1.011702 0
86
+ H H38 1 0.15044752 0.24405710 0.20345487 1 0 0.388458 0 0.924634 0 0 0.351684 0 1.001455 0 0 0.361662 0 0.986884 0 0 0.294661 0.344638 0 1.011732 0
87
+ H H39 1 0.15044687 0.75594360 0.79654496 1 0 0.388501 0 0.924653 0 0 0.35173 0 1.001405 0 0 0.361708 0 0.986834 0 0 0.294686 0.344683 0 1.011683 0
88
+ H H40 1 0.65044886 0.74405757 0.29654552 1 0 0.3885 0 0.924582 0 0 0.351719 0 1.001406 0 0 0.361699 0 0.986834 0 0 0.294678 0.344674 0 1.011683 0
89
+ H H41 1 0.65044543 0.25594306 0.70345398 1 0 0.38849 0 0.92463 0 0 0.35172 0 1.001406 0 0 0.361699 0 0.986835 0 0 0.294678 0.344674 0 1.011683 0
90
+ H H42 1 0.84955355 0.75594442 0.79654663 1 0 0.388528 0 0.924586 0 0 0.351756 0 1.001358 0 0 0.361735 0 0.986786 0 0 0.2947 0.34471 0 1.011636 0
91
+ H H43 1 0.84955149 0.24405706 0.20345443 1 0 0.388481 0 0.92461 0 0 0.351699 0 1.001438 0 0 0.361679 0 0.986865 0 0 0.294665 0.344653 0 1.011716 0
92
+ H H44 1 0.35259268 0.25761513 0.59266236 1 0 0.385221 0 0.934626 0 0 0.348518 0 1.009809 0 0 0.358647 0 0.995114 0 0 0.28957 0.341404 0 1.020127 0
93
+ H H45 1 0.35259371 0.74238555 0.40733763 1 0 0.385194 0 0.934659 0 0 0.348491 0 1.009842 0 0 0.358621 0 0.995146 0 0 0.289559 0.341377 0 1.02016 0
94
+ H H46 1 0.14740675 0.24238490 0.09266194 1 0 0.385197 0 0.93466 0 0 0.348494 0 1.009845 0 0 0.358623 0 0.995149 0 0 0.289563 0.34138 0 1.020163 0
95
+ H H47 1 0.14740640 0.75761493 0.90733859 1 0 0.38518 0 0.934683 0 0 0.348476 0 1.009869 0 0 0.358605 0 0.995173 0 0 0.289546 0.34136 0 1.020188 0
96
+ H H48 1 0.64740703 0.74238553 0.40733774 1 0 0.385187 0 0.934682 0 0 0.348482 0 1.009869 0 0 0.358611 0 0.995173 0 0 0.289547 0.341367 0 1.020188 0
97
+ H H49 1 0.64740465 0.25761511 0.59266247 1 0 0.385203 0 0.934645 0 0 0.3485 0 1.009829 0 0 0.35863 0 0.995132 0 0 0.289564 0.341385 0 1.020148 0
98
+ H H50 1 0.85259432 0.75761575 0.90733815 1 0 0.3852 0 0.934654 0 0 0.348497 0 1.009839 0 0 0.358626 0 0.995143 0 0 0.289567 0.341382 0 1.020157 0
99
+ H H51 1 0.85259332 0.24238573 0.09266221 1 0 0.385206 0 0.934655 0 0 0.348498 0 1.009848 0 0 0.358628 0 0.99515 0 0 0.28955 0.341383 0 1.020167 0
100
+ H H52 1 0.66592149 0.06040879 0.47491472 1 0 0.393838 0 0.918097 0 0 0.354398 0 0.997257 0 0 0.364847 0 0.982068 0 0 0.302164 0.347036 0 1.007947 0
101
+ H H53 1 0.66592006 0.93959185 0.52508549 1 0 0.393801 0 0.918129 0 0 0.354365 0 0.997303 0 0 0.364814 0 0.982113 0 0 0.302144 0.347003 0 1.007993 0
102
+ H H54 1 0.83407750 0.43959173 0.97491459 1 0 0.393799 0 0.918159 0 0 0.354356 0 0.997318 0 0 0.364805 0 0.982128 0 0 0.302149 0.346993 0 1.008009 0
103
+ H H55 1 0.83407756 0.56040715 0.02508505 1 0 0.393793 0 0.918166 0 0 0.354348 0 0.997333 0 0 0.364797 0 0.982144 0 0 0.302131 0.346987 0 1.008022 0
104
+ H H56 1 0.33407957 0.93959100 0.52508537 1 0 0.393811 0 0.918131 0 0 0.354367 0 0.997301 0 0 0.364816 0 0.982113 0 0 0.302152 0.347006 0 1.007992 0
105
+ H H57 1 0.33407830 0.06040707 0.47491460 1 0 0.39376 0 0.918219 0 0 0.354307 0 0.997395 0 0 0.364757 0 0.982204 0 0 0.302113 0.346945 0 1.008085 0
106
+ H H58 1 0.16592221 0.56040719 0.02508480 1 0 0.393797 0 0.918159 0 0 0.354352 0 0.997327 0 0 0.364801 0 0.982137 0 0 0.302134 0.346991 0 1.008016 0
107
+ H H59 1 0.16592080 0.43959264 0.97491433 1 0 0.393791 0 0.91818 0 0 0.354347 0 0.997334 0 0 0.364796 0 0.982144 0 0 0.302134 0.346985 0 1.008024 0
108
+ C C60 1 0.00000121 0.13914755 0.92327208 1 0 0.344138 0 3.698413 0 0 0.321177 0 3.979163 0 0 0.331237 0 3.997193 0 0 0.230241 0.314467 0 3.966791 0
109
+ C C61 1 0.99999985 0.86085224 0.07672590 1 0 0.344201 0 3.698349 0 0 0.321247 0 3.979033 0 0 0.331309 0 3.997057 0 0 0.230298 0.314537 0 3.966658 0
110
+ C C62 1 0.50000045 0.36085295 0.42327275 1 0 0.344176 0 3.698317 0 0 0.321216 0 3.978992 0 0 0.331277 0 3.997017 0 0 0.230305 0.314507 0 3.966622 0
111
+ C C63 1 0.49999926 0.63914770 0.57672734 1 0 0.344151 0 3.698347 0 0 0.3212 0 3.979035 0 0 0.331258 0 3.997067 0 0 0.23029 0.31449 0 3.966665 0
112
+ C C64 1 0.99999981 0.01276229 0.94691341 1 0 -0.184196 0 3.677799 0 0 -0.227062 0 3.925654 0 0 -0.229013 0 3.936434 0 0 -0.145309 -0.225497 0 3.918106 0
113
+ C C65 1 0.99999980 0.98723830 0.05308495 1 0 -0.184405 0 3.677955 0 0 -0.227198 0 3.925753 0 0 -0.229138 0 3.936554 0 0 -0.145436 -0.225634 0 3.918207 0
114
+ C C66 1 0.50000046 0.48723818 0.44691453 1 0 -0.184425 0 3.677996 0 0 -0.227199 0 3.925749 0 0 -0.229136 0 3.936539 0 0 -0.145434 -0.225634 0 3.918204 0
115
+ C C67 1 0.49999925 0.51276247 0.55308556 1 0 -0.184255 0 3.677902 0 0 -0.227069 0 3.925668 0 0 -0.22901 0 3.936453 0 0 -0.145359 -0.225505 0 3.918122 0
116
+ C C68 1 0.00000062 0.43832606 0.51999301 1 0 -0.185521 0 3.690001 0 0 -0.228408 0 3.939051 0 0 -0.230303 0 3.949678 0 0 -0.147828 -0.226938 0 3.931667 0
117
+ C C69 1 0.99999909 0.56167286 0.48000779 1 0 -0.185393 0 3.690037 0 0 -0.228238 0 3.938994 0 0 -0.230133 0 3.949624 0 0 -0.1478 -0.226768 0 3.931611 0
118
+ C C70 1 0.49999861 0.06167386 0.01999269 1 0 -0.185468 0 3.689981 0 0 -0.228348 0 3.939022 0 0 -0.230242 0 3.949649 0 0 -0.147824 -0.226878 0 3.931638 0
119
+ C C71 1 0.49999840 0.93832766 0.98000669 1 0 -0.185451 0 3.689962 0 0 -0.228342 0 3.939014 0 0 -0.230239 0 3.949646 0 0 -0.147824 -0.226872 0 3.931629 0
120
+ C C72 1 0.00000189 0.34550927 0.44646818 1 0 0.340645 0 3.717654 0 0 0.318201 0 3.996528 0 0 0.32872 0 4.014146 0 0 0.225218 0.3112 0 3.984455 0
121
+ C C73 1 0.00000063 0.65448971 0.55353154 1 0 0.3406 0 3.717712 0 0 0.318171 0 3.996557 0 0 0.328693 0 4.014174 0 0 0.22522 0.31117 0 3.984485 0
122
+ C C74 1 0.49999713 0.15449040 0.94646860 1 0 0.340627 0 3.717654 0 0 0.31822 0 3.996476 0 0 0.328739 0 4.014091 0 0 0.225218 0.311219 0 3.984403 0
123
+ C C75 1 0.49999988 0.84551026 0.05353220 1 0 0.340604 0 3.717591 0 0 0.31819 0 3.996443 0 0 0.32871 0 4.014061 0 0 0.225248 0.311189 0 3.984367 0
124
+ N N76 1 0.99999963 0.18203686 0.83442935 1 0 -0.333888 0 2.948557 0 0 -0.299352 0 3.226557 0 0 -0.313269 0 3.24303 0 0 -0.246367 -0.289865 0 3.215242 0
125
+ N N77 1 0.00000008 0.81796553 0.16557004 1 0 -0.333843 0 2.948183 0 0 -0.299315 0 3.226182 0 0 -0.313235 0 3.242659 0 0 -0.246333 -0.289825 0 3.214861 0
126
+ N N78 1 0.50000034 0.31796606 0.33442960 1 0 -0.333842 0 2.948194 0 0 -0.299311 0 3.226189 0 0 -0.313225 0 3.242666 0 0 -0.246341 -0.289821 0 3.214871 0
127
+ N N79 1 0.49999937 0.68203460 0.66557049 1 0 -0.333915 0 2.948369 0 0 -0.299401 0 3.226387 0 0 -0.313322 0 3.242861 0 0 -0.246399 -0.28991 0 3.215067 0
128
+ N N80 1 0.99999962 0.29800434 0.84395484 1 0 -0.101623 0 3.077096 0 0 -0.069988 0 3.347325 0 0 -0.071304 0 3.359998 0 0 -0.07595 -0.068671 0 3.338607 0
129
+ N N81 1 0.99999863 0.70199712 0.15604351 1 0 -0.101647 0 3.076812 0 0 -0.070004 0 3.347028 0 0 -0.071321 0 3.3597 0 0 -0.075982 -0.068684 0 3.338313 0
130
+ N N82 1 0.50000037 0.20199859 0.34395569 1 0 -0.101684 0 3.076888 0 0 -0.070057 0 3.347121 0 0 -0.071373 0 3.35979 0 0 -0.075993 -0.068739 0 3.338406 0
131
+ N N83 1 0.50000069 0.79800206 0.65604440 1 0 -0.101596 0 3.077014 0 0 -0.069958 0 3.347236 0 0 -0.071274 0 3.35991 0 0 -0.075948 -0.068641 0 3.338521 0
132
+ N N84 1 0.99999974 0.32522855 0.93460919 1 0 -0.141908 0 3.11836 0 0 -0.100129 0 3.375561 0 0 -0.104975 0 3.387907 0 0 -0.090581 -0.096646 0 3.367215 0
133
+ N N85 1 0.99999987 0.67477204 0.06538987 1 0 -0.141927 0 3.118158 0 0 -0.100153 0 3.375355 0 0 -0.105 0 3.387699 0 0 -0.090609 -0.096681 0 3.367027 0
134
+ N N86 1 0.50000050 0.17477364 0.43460860 1 0 -0.142001 0 3.118187 0 0 -0.100215 0 3.375384 0 0 -0.105063 0 3.387729 0 0 -0.090634 -0.096733 0 3.367041 0
135
+ N N87 1 0.49999921 0.82522701 0.56539149 1 0 -0.141977 0 3.118162 0 0 -0.100197 0 3.375355 0 0 -0.105045 0 3.3877 0 0 -0.090598 -0.096714 0 3.367013 0
136
+ N N88 1 0.99999982 0.22671325 0.98626813 1 0 -0.344284 0 3.06866 0 0 -0.291166 0 3.315582 0 0 -0.305203 0 3.330204 0 0 -0.211801 -0.281643 0 3.305736 0
137
+ N N89 1 0.00000124 0.77328828 0.01373055 1 0 -0.344289 0 3.068564 0 0 -0.291171 0 3.315475 0 0 -0.305207 0 3.330097 0 0 -0.211812 -0.281644 0 3.305629 0
138
+ N N90 1 0.50000055 0.27328902 0.48626905 1 0 -0.344171 0 3.068393 0 0 -0.291058 0 3.315299 0 0 -0.305094 0 3.329922 0 0 -0.211762 -0.281535 0 3.305455 0
139
+ N N91 1 0.49999916 0.72671077 0.51373104 1 0 -0.344211 0 3.068446 0 0 -0.291092 0 3.315346 0 0 -0.305127 0 3.329967 0 0 -0.211788 -0.281569 0 3.305502 0
140
+ N N92 1 0.00000058 0.23064990 0.46596156 1 0 -0.351309 0 2.972494 0 0 -0.313258 0 3.251954 0 0 -0.327448 0 3.269223 0 0 -0.246127 -0.303612 0 3.240108 0
141
+ N N93 1 0.99999913 0.76934902 0.53403712 1 0 -0.351343 0 2.972426 0 0 -0.313303 0 3.251906 0 0 -0.327496 0 3.269176 0 0 -0.246154 -0.303657 0 3.240062 0
142
+ N N94 1 0.50000255 0.26934980 0.96596209 1 0 -0.35126 0 2.97245 0 0 -0.313221 0 3.251904 0 0 -0.327407 0 3.269173 0 0 -0.246106 -0.303575 0 3.240056 0
143
+ N N95 1 0.49999987 0.73065086 0.03403800 1 0 -0.351331 0 2.972325 0 0 -0.3133 0 3.251818 0 0 -0.327493 0 3.269085 0 0 -0.246158 -0.303653 0 3.23997 0
144
+ N N96 1 0.00000048 0.17684033 0.38182430 1 0 -0.11929 0 3.058845 0 0 -0.095038 0 3.344694 0 0 -0.097068 0 3.360738 0 0 -0.118933 -0.093199 0 3.333578 0
145
+ N N97 1 0.00000204 0.82315778 0.61817541 1 0 -0.119248 0 3.058741 0 0 -0.095014 0 3.344617 0 0 -0.097043 0 3.360662 0 0 -0.118931 -0.093175 0 3.333503 0
146
+ N N98 1 0.50000107 0.32315925 0.88182418 1 0 -0.119305 0 3.058766 0 0 -0.095067 0 3.344638 0 0 -0.097099 0 3.36068 0 0 -0.118945 -0.093227 0 3.33352 0
147
+ N N99 1 0.49999999 0.67684228 0.11817662 1 0 -0.119254 0 3.058733 0 0 -0.095017 0 3.344581 0 0 -0.097042 0 3.360624 0 0 -0.118961 -0.093177 0 3.333464 0
148
+ N N100 1 0.00000173 0.25496510 0.31382776 1 0 -0.128731 0 3.10485 0 0 -0.087866 0 3.365405 0 0 -0.092161 0 3.37871 0 0 -0.087243 -0.084769 0 3.356388 0
149
+ N N101 1 0.00000215 0.74503301 0.68617266 1 0 -0.128735 0 3.104722 0 0 -0.087869 0 3.365265 0 0 -0.092164 0 3.378567 0 0 -0.087219 -0.084771 0 3.356247 0
150
+ N N102 1 0.49999964 0.24503437 0.81382615 1 0 -0.128692 0 3.104847 0 0 -0.087837 0 3.365391 0 0 -0.09213 0 3.378695 0 0 -0.087245 -0.08474 0 3.356372 0
151
+ N N103 1 0.50000007 0.75496715 0.18617394 1 0 -0.12875 0 3.104851 0 0 -0.087859 0 3.365375 0 0 -0.092152 0 3.378673 0 0 -0.087201 -0.084764 0 3.356358 0
152
+ N N104 1 0.00000041 0.36255808 0.35245753 1 0 -0.358157 0 3.068635 0 0 -0.303612 0 3.315158 0 0 -0.31809 0 3.329577 0 0 -0.216811 -0.293814 0 3.305469 0
153
+ N N105 1 0.00000076 0.63744003 0.64754218 1 0 -0.358119 0 3.068634 0 0 -0.303576 0 3.315133 0 0 -0.318053 0 3.32955 0 0 -0.216787 -0.293776 0 3.305444 0
154
+ N N106 1 0.49999971 0.13744232 0.85245653 1 0 -0.358227 0 3.068719 0 0 -0.303679 0 3.315213 0 0 -0.318157 0 3.32963 0 0 -0.216821 -0.293881 0 3.305524 0
155
+ N N107 1 0.50000000 0.86256007 0.14754356 1 0 -0.358152 0 3.068665 0 0 -0.303625 0 3.315165 0 0 -0.318103 0 3.329582 0 0 -0.216821 -0.293827 0 3.305476 0
156
+ O O108 1 0.27418851 0.98424311 0.74613689 1 0 -0.860595 0 1.890334 0 0 -0.807054 0 2.087669 0 0 -0.82502 0 2.056869 0 0 -0.634731 -0.794283 0 2.109254 0
157
+ O O109 1 0.27418936 0.01575584 0.25386303 1 0 -0.860604 0 1.890291 0 0 -0.807061 0 2.087631 0 0 -0.825028 0 2.056831 0 0 -0.634743 -0.79429 0 2.109216 0
158
+ O O110 1 0.22580981 0.51575714 0.24613773 1 0 -0.860541 0 1.890307 0 0 -0.807001 0 2.087654 0 0 -0.82496 0 2.056856 0 0 -0.634701 -0.79423 0 2.109239 0
159
+ O O111 1 0.22581050 0.48424355 0.75386286 1 0 -0.860596 0 1.890318 0 0 -0.807051 0 2.087653 0 0 -0.825021 0 2.056854 0 0 -0.63473 -0.794279 0 2.109238 0
160
+ O O112 1 0.72581121 0.01575581 0.25386320 1 0 -0.860607 0 1.890311 0 0 -0.807061 0 2.087637 0 0 -0.825029 0 2.056836 0 0 -0.634741 -0.79429 0 2.109222 0
161
+ O O113 1 0.72581035 0.98424308 0.74613706 1 0 -0.86057 0 1.890336 0 0 -0.807033 0 2.087696 0 0 -0.824998 0 2.056897 0 0 -0.634723 -0.794262 0 2.10928 0
162
+ O O114 1 0.77418990 0.48424438 0.75386306 1 0 -0.860582 0 1.890327 0 0 -0.807038 0 2.087684 0 0 -0.825008 0 2.056883 0 0 -0.634715 -0.794266 0 2.10927 0
163
+ O O115 1 0.77418922 0.51575711 0.24613723 1 0 -0.860571 0 1.890348 0 0 -0.807033 0 2.087696 0 0 -0.824992 0 2.056897 0 0 -0.634733 -0.794261 0 2.109281 0
164
+ O O116 1 0.74840504 0.99999857 0.49999826 1 0 -0.880947 0 1.916838 0 0 -0.816724 0 2.119349 0 0 -0.83676 0 2.08828 0 0 -0.624698 -0.802507 0 2.140981 0
165
+ O O117 1 0.75159115 0.49999937 0.99999976 1 0 -0.880956 0 1.91703 0 0 -0.816729 0 2.119535 0 0 -0.836762 0 2.088467 0 0 -0.624676 -0.802512 0 2.141167 0
166
+ O O118 1 0.25159315 0.99999947 0.49999878 1 0 -0.880914 0 1.916968 0 0 -0.816678 0 2.119483 0 0 -0.836714 0 2.088412 0 0 -0.624654 -0.802462 0 2.141116 0
167
+ O O119 1 0.24840857 0.49999868 0.00000033 1 0 -0.880946 0 1.917 0 0 -0.816719 0 2.119495 0 0 -0.836752 0 2.088428 0 0 -0.624661 -0.802502 0 2.141126 0
168
+ O O120 1 0.27125879 0.24781100 0.64742352 1 0 -0.857163 0 1.888458 0 0 -0.801262 0 2.082719 0 0 -0.819406 0 2.051737 0 0 -0.636226 -0.788352 0 2.104341 0
169
+ O O121 1 0.27125831 0.75218881 0.35257711 1 0 -0.857114 0 1.888396 0 0 -0.80121 0 2.082708 0 0 -0.819357 0 2.051724 0 0 -0.636198 -0.788302 0 2.104332 0
170
+ O O122 1 0.22874214 0.25218823 0.14742318 1 0 -0.857105 0 1.888414 0 0 -0.801207 0 2.082726 0 0 -0.819344 0 2.051745 0 0 -0.636193 -0.788297 0 2.104348 0
171
+ O O123 1 0.22874030 0.74781072 0.85257742 1 0 -0.85714 0 1.888484 0 0 -0.801233 0 2.082727 0 0 -0.819381 0 2.051745 0 0 -0.636201 -0.788326 0 2.104356 0
172
+ O O124 1 0.72874363 0.75218879 0.35257728 1 0 -0.857123 0 1.88841 0 0 -0.801216 0 2.082731 0 0 -0.819363 0 2.051746 0 0 -0.63619 -0.788306 0 2.104353 0
173
+ O O125 1 0.72874005 0.24781097 0.64742298 1 0 -0.857147 0 1.88845 0 0 -0.801244 0 2.082721 0 0 -0.819387 0 2.051738 0 0 -0.636207 -0.788336 0 2.104349 0
174
+ O O126 1 0.77125757 0.74781068 0.85257762 1 0 -0.857169 0 1.888417 0 0 -0.801263 0 2.082685 0 0 -0.819412 0 2.0517 0 0 -0.636234 -0.788356 0 2.104313 0
175
+ O O127 1 0.77125536 0.25218907 0.14742338 1 0 -0.857126 0 1.888406 0 0 -0.801216 0 2.082728 0 0 -0.819355 0 2.051744 0 0 -0.636188 -0.788307 0 2.104355 0
qmof_database/relaxed_structures/qmof-46ebf41.cif ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH13C15N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.59965310
5
+ _cell_length_b 9.59971812
6
+ _cell_length_c 17.62366609
7
+ _cell_angle_alpha 94.59816468
8
+ _cell_angle_beta 94.59854914
9
+ _cell_angle_gamma 102.92783750
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH13C15N3O4
12
+ _chemical_formula_sum 'Cd4 H52 C60 N12 O16'
13
+ _cell_volume 1569.76348590
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.84636018 0.15364222 0.25000043 1 0 1.091142 0 1.711491 0 0 0.888448 0 2.158525 0 0 0.945237 0 2.109062 0 0 0.775596 0.84858 0 2.190602 0
49
+ Cd Cd1 1 0.15364547 0.84635854 0.74999808 1 0 1.091172 0 1.711489 0 0 0.888492 0 2.158526 0 0 0.945279 0 2.109062 0 0 0.775618 0.84862 0 2.190616 0
50
+ Cd Cd2 1 0.52140607 0.47859186 0.74999909 1 0 1.089775 0 1.795352 0 0 0.891326 0 2.249137 0 0 0.939466 0 2.204196 0 0 0.79032 0.857346 0 2.279779 0
51
+ Cd Cd3 1 0.47859438 0.52140890 0.25000038 1 0 1.089776 0 1.79537 0 0 0.891315 0 2.249162 0 0 0.939457 0 2.204221 0 0 0.790315 0.85734 0 2.279797 0
52
+ H H4 1 0.63440544 0.38870612 0.44854248 1 0 0.093763 0 0.99637 0 0 0.104856 0 1.05826 0 0 0.108105 0 1.05554 0 0 0.100951 0.102279 0 1.06066 0
53
+ H H5 1 0.61130183 0.36560529 0.05145864 1 0 0.093778 0 0.996292 0 0 0.10487 0 1.058192 0 0 0.10812 0 1.055471 0 0 0.100969 0.102308 0 1.060591 0
54
+ H H6 1 0.36559789 0.61129358 0.55145647 1 0 0.093749 0 0.996378 0 0 0.104792 0 1.058352 0 0 0.10804 0 1.055632 0 0 0.10094 0.102219 0 1.060756 0
55
+ H H7 1 0.38869871 0.63439556 0.94854310 1 0 0.0938 0 0.996244 0 0 0.104874 0 1.058162 0 0 0.108124 0 1.055442 0 0 0.100966 0.102302 0 1.060573 0
56
+ H H8 1 0.74861067 0.00613666 0.51800787 1 0 0.093465 0 0.947552 0 0 0.106487 0 1.005517 0 0 0.109646 0 1.003321 0 0 0.103753 0.104079 0 1.007241 0
57
+ H H9 1 0.99385763 0.25137229 0.98198976 1 0 0.093374 0 0.947554 0 0 0.106447 0 1.005484 0 0 0.109606 0 1.003288 0 0 0.103726 0.104042 0 1.007198 0
58
+ H H10 1 0.25138770 0.99385974 0.48198966 1 0 0.093391 0 0.947455 0 0 0.106387 0 1.005472 0 0 0.109545 0 1.003279 0 0 0.103702 0.103969 0 1.007193 0
59
+ H H11 1 0.00613270 0.74862084 0.01800737 1 0 0.093468 0 0.947517 0 0 0.106486 0 1.005478 0 0 0.109642 0 1.003289 0 0 0.103757 0.104075 0 1.007207 0
60
+ H H12 1 0.26882594 0.37633338 0.90548432 1 0 0.094187 0 0.966006 0 0 0.105948 0 1.025052 0 0 0.107704 0 1.025525 0 0 0.111986 0.104796 0 1.024656 0
61
+ H H13 1 0.62366891 0.73116719 0.59451243 1 0 0.094096 0 0.966011 0 0 0.105877 0 1.025056 0 0 0.107632 0 1.025528 0 0 0.11197 0.104716 0 1.024654 0
62
+ H H14 1 0.73116663 0.62367033 0.09450872 1 0 0.094084 0 0.96597 0 0 0.105868 0 1.025018 0 0 0.107626 0 1.025488 0 0 0.111961 0.104707 0 1.024619 0
63
+ H H15 1 0.37633624 0.26884015 0.40549026 1 0 0.094144 0 0.966104 0 0 0.105911 0 1.025133 0 0 0.107666 0 1.025607 0 0 0.112002 0.104756 0 1.02473 0
64
+ H H16 1 0.12109369 0.08800294 0.89214859 1 0 0.108696 0 0.962551 0 0 0.118505 0 1.023197 0 0 0.12086 0 1.02279 0 0 0.115517 0.116737 0 1.023677 0
65
+ H H17 1 0.91199674 0.87890179 0.60784897 1 0 0.108701 0 0.962568 0 0 0.118516 0 1.0232 0 0 0.12087 0 1.022795 0 0 0.115532 0.116744 0 1.023683 0
66
+ H H18 1 0.87890291 0.91199980 0.10784683 1 0 0.108647 0 0.96256 0 0 0.118514 0 1.023125 0 0 0.120866 0 1.022727 0 0 0.115531 0.116745 0 1.02361 0
67
+ H H19 1 0.08800853 0.12109693 0.39215229 1 0 0.108712 0 0.962564 0 0 0.118533 0 1.023178 0 0 0.120886 0 1.022777 0 0 0.115532 0.116767 0 1.023659 0
68
+ H H20 1 0.40987403 0.03468617 0.68196689 1 0 0.082883 0 0.953669 0 0 0.092998 0 1.019993 0 0 0.09551 0 1.015755 0 0 0.119107 0.091396 0 1.022638 0
69
+ H H21 1 0.96531727 0.59011966 0.81803249 1 0 0.082924 0 0.953652 0 0 0.093021 0 1.019986 0 0 0.095536 0 1.015747 0 0 0.119112 0.091413 0 1.022637 0
70
+ H H22 1 0.59012719 0.96531348 0.31803142 1 0 0.08293 0 0.953633 0 0 0.093035 0 1.019965 0 0 0.09555 0 1.015722 0 0 0.119127 0.091435 0 1.022619 0
71
+ H H23 1 0.03468076 0.40987909 0.18197079 1 0 0.082916 0 0.953755 0 0 0.093011 0 1.020078 0 0 0.095522 0 1.015841 0 0 0.119129 0.091404 0 1.022732 0
72
+ H H24 1 0.52902555 0.42116363 0.57114908 1 0 0.105558 0 0.961172 0 0 0.115951 0 1.023557 0 0 0.119091 0 1.022072 0 0 0.102621 0.113688 0 1.024613 0
73
+ H H25 1 0.57884587 0.47098893 0.92885134 1 0 0.105636 0 0.961157 0 0 0.116012 0 1.023563 0 0 0.119166 0 1.022044 0 0 0.102663 0.113763 0 1.024611 0
74
+ H H26 1 0.47098070 0.57883503 0.42885052 1 0 0.105629 0 0.961165 0 0 0.115996 0 1.023582 0 0 0.119157 0 1.022061 0 0 0.10265 0.113716 0 1.024675 0
75
+ H H27 1 0.42114994 0.52901406 0.07115088 1 0 0.105648 0 0.961171 0 0 0.116039 0 1.023542 0 0 0.119187 0 1.02204 0 0 0.102681 0.11378 0 1.024629 0
76
+ H H28 1 0.64128000 0.03723777 0.64098625 1 0 0.10303 0 0.949932 0 0 0.111373 0 1.01428 0 0 0.114605 0 1.013199 0 0 0.102737 0.108936 0 1.015243 0
77
+ H H29 1 0.96275337 0.35869936 0.85900919 1 0 0.102986 0 0.949989 0 0 0.111342 0 1.014346 0 0 0.114571 0 1.013271 0 0 0.102754 0.108941 0 1.015247 0
78
+ H H30 1 0.35871578 0.96275645 0.35901054 1 0 0.103037 0 0.94988 0 0 0.111393 0 1.014246 0 0 0.114637 0 1.013152 0 0 0.102773 0.108951 0 1.015208 0
79
+ H H31 1 0.03723204 0.64129053 0.14098766 1 0 0.102988 0 0.94986 0 0 0.111353 0 1.014211 0 0 0.114581 0 1.013138 0 0 0.102742 0.108929 0 1.015142 0
80
+ H H32 1 0.25946304 0.43214816 0.64634116 1 0 0.397325 0 0.899857 0 0 0.367759 0 0.973564 0 0 0.375331 0 0.96312 0 0 0.288145 0.362576 0 0.980579 0
81
+ H H33 1 0.56785792 0.74053747 0.85365984 1 0 0.397259 0 0.899859 0 0 0.367687 0 0.973648 0 0 0.375259 0 0.963203 0 0 0.288117 0.362511 0 0.980652 0
82
+ H H34 1 0.74053794 0.56785480 0.35365953 1 0 0.39733 0 0.899826 0 0 0.367759 0 0.973556 0 0 0.375331 0 0.963111 0 0 0.288155 0.362578 0 0.980567 0
83
+ H H35 1 0.43214622 0.25946553 0.14634153 1 0 0.397322 0 0.899851 0 0 0.367746 0 0.973575 0 0 0.375318 0 0.963131 0 0 0.288155 0.362571 0 0.980579 0
84
+ H H36 1 0.31205897 0.60404426 0.65894121 1 0 0.435187 0 0.87002 0 0 0.400911 0 0.937926 0 0 0.412735 0 0.920803 0 0 0.286566 0.392591 0 0.949923 0
85
+ H H37 1 0.39596184 0.68793660 0.84105941 1 0 0.435228 0 0.869965 0 0 0.400943 0 0.937897 0 0 0.412767 0 0.920773 0 0 0.2866 0.392625 0 0.949892 0
86
+ H H38 1 0.68793985 0.39595862 0.34105770 1 0 0.43517 0 0.870055 0 0 0.400885 0 0.937982 0 0 0.41271 0 0.920857 0 0 0.28656 0.392567 0 0.949976 0
87
+ H H39 1 0.60404125 0.31206640 0.15894193 1 0 0.435227 0 0.869986 0 0 0.400931 0 0.937928 0 0 0.412756 0 0.920803 0 0 0.286594 0.392615 0 0.949918 0
88
+ H H40 1 0.92931495 0.61835132 0.49584056 1 0 0.119419 0 0.961977 0 0 0.1317 0 1.017759 0 0 0.133922 0 1.018218 0 0 0.106217 0.129952 0 1.017751 0
89
+ H H41 1 0.38164745 0.07070651 0.00417493 1 0 0.119445 0 0.962059 0 0 0.131744 0 1.017801 0 0 0.133968 0 1.018258 0 0 0.106237 0.129995 0 1.017803 0
90
+ H H42 1 0.07068749 0.38164416 0.50416049 1 0 0.119411 0 0.962015 0 0 0.1317 0 1.017775 0 0 0.133922 0 1.018234 0 0 0.106226 0.129951 0 1.017774 0
91
+ H H43 1 0.61836121 0.92930205 0.99583134 1 0 0.119431 0 0.962079 0 0 0.131716 0 1.017842 0 0 0.133939 0 1.018302 0 0 0.106219 0.129968 0 1.017847 0
92
+ H H44 1 0.06837542 0.49366425 0.38641458 1 0 0.096657 0 0.974048 0 0 0.101053 0 1.04197 0 0 0.10274 0 1.041863 0 0 0.115693 0.099808 0 1.04212 0
93
+ H H45 1 0.50633901 0.93163523 0.11359142 1 0 0.096553 0 0.974088 0 0 0.100992 0 1.041973 0 0 0.102679 0 1.041864 0 0 0.115696 0.099745 0 1.042126 0
94
+ H H46 1 0.93163615 0.50634410 0.61358554 1 0 0.096622 0 0.974064 0 0 0.101067 0 1.041944 0 0 0.102754 0 1.041835 0 0 0.115669 0.099817 0 1.0421 0
95
+ H H47 1 0.49366593 0.06836670 0.88640994 1 0 0.096664 0 0.974018 0 0 0.101072 0 1.041941 0 0 0.102759 0 1.041831 0 0 0.115725 0.099823 0 1.042103 0
96
+ H H48 1 0.85709107 0.84682990 0.42869708 1 0 0.138772 0 0.959874 0 0 0.146954 0 1.018124 0 0 0.15078 0 1.015665 0 0 0.108257 0.144302 0 1.019573 0
97
+ H H49 1 0.15316283 0.14290852 0.07131973 1 0 0.138643 0 0.959883 0 0 0.146822 0 1.018175 0 0 0.150648 0 1.015718 0 0 0.108192 0.144172 0 1.019623 0
98
+ H H50 1 0.14289813 0.15316232 0.57130453 1 0 0.138758 0 0.959929 0 0 0.146924 0 1.018203 0 0 0.150749 0 1.015746 0 0 0.108223 0.144269 0 1.019656 0
99
+ H H51 1 0.84684506 0.85710115 0.92868769 1 0 0.138705 0 0.959911 0 0 0.146859 0 1.018217 0 0 0.150685 0 1.015759 0 0 0.108192 0.144205 0 1.019666 0
100
+ H H52 1 0.95538094 0.83223666 0.28698835 1 0 0.095662 0 0.96432 0 0 0.101036 0 1.030755 0 0 0.102939 0 1.029943 0 0 0.116079 0.099612 0 1.031622 0
101
+ H H53 1 0.16776187 0.04459280 0.21302454 1 0 0.095603 0 0.964404 0 0 0.100921 0 1.030884 0 0 0.102822 0 1.03008 0 0 0.116057 0.099501 0 1.031739 0
102
+ H H54 1 0.04460728 0.16776519 0.71301299 1 0 0.095647 0 0.964431 0 0 0.101055 0 1.030814 0 0 0.10296 0 1.030001 0 0 0.116059 0.099632 0 1.031681 0
103
+ H H55 1 0.83225035 0.95540830 0.78698216 1 0 0.095652 0 0.964395 0 0 0.10102 0 1.030825 0 0 0.102923 0 1.030015 0 0 0.116095 0.099604 0 1.031676 0
104
+ C C56 1 0.75542005 0.16755352 0.40042424 1 0 0.627861 0 3.923032 0 0 0.576621 0 4.216309 0 0 0.611085 0 4.209809 0 0 0.19461 0.553501 0 4.219169 0
105
+ C C57 1 0.83244126 0.24457988 0.09957552 1 0 0.627703 0 3.923157 0 0 0.576481 0 4.21639 0 0 0.610942 0 4.209891 0 0 0.194535 0.553364 0 4.219244 0
106
+ C C58 1 0.24457632 0.83244295 0.59957550 1 0 0.627937 0 3.923051 0 0 0.576697 0 4.216297 0 0 0.611157 0 4.209795 0 0 0.194588 0.553573 0 4.219152 0
107
+ C C59 1 0.16755815 0.75542088 0.90042391 1 0 0.627676 0 3.923142 0 0 0.576483 0 4.216348 0 0 0.610942 0 4.209852 0 0 0.194522 0.553351 0 4.21921 0
108
+ C C60 1 0.69571377 0.19275157 0.47456125 1 0 -0.08277 0 3.781238 0 0 -0.060675 0 4.018371 0 0 -0.071165 0 4.044011 0 0 -0.025741 -0.054261 0 4.001213 0
109
+ C C61 1 0.80724719 0.30428370 0.02543841 1 0 -0.082829 0 3.781306 0 0 -0.060697 0 4.018374 0 0 -0.071187 0 4.044015 0 0 -0.025726 -0.054287 0 4.001242 0
110
+ C C62 1 0.30428565 0.80724484 0.52543632 1 0 -0.082973 0 3.78141 0 0 -0.060819 0 4.018453 0 0 -0.071309 0 4.044091 0 0 -0.025728 -0.054404 0 4.001291 0
111
+ C C63 1 0.19274861 0.69571492 0.97456138 1 0 -0.082755 0 3.781282 0 0 -0.060636 0 4.018337 0 0 -0.071125 0 4.043976 0 0 -0.025735 -0.054211 0 4.001167 0
112
+ C C64 1 0.63505053 0.31080709 0.49009014 1 0 -0.073457 0 3.776039 0 0 -0.096586 0 4.022365 0 0 -0.095053 0 4.042802 0 0 -0.092125 -0.097386 0 4.008809 0
113
+ C C65 1 0.68919682 0.36495483 0.00991022 1 0 -0.073385 0 3.775916 0 0 -0.096518 0 4.022197 0 0 -0.094989 0 4.042641 0 0 -0.092077 -0.097322 0 4.008673 0
114
+ C C66 1 0.36494974 0.68918829 0.50990856 1 0 -0.073325 0 3.775875 0 0 -0.096424 0 4.022188 0 0 -0.094893 0 4.042629 0 0 -0.092115 -0.09723 0 4.008646 0
115
+ C C67 1 0.31079929 0.63504492 0.99009132 1 0 -0.073376 0 3.775946 0 0 -0.096482 0 4.022214 0 0 -0.094951 0 4.042655 0 0 -0.092063 -0.097291 0 4.00869 0
116
+ C C68 1 0.69839812 0.09563361 0.52985800 1 0 -0.042389 0 3.747198 0 0 -0.067977 0 3.997301 0 0 -0.066232 0 4.018594 0 0 -0.079323 -0.068848 0 3.982736 0
117
+ C C69 1 0.90435970 0.30158989 0.97013896 1 0 -0.042253 0 3.747013 0 0 -0.067895 0 3.997119 0 0 -0.066149 0 4.018407 0 0 -0.079291 -0.068756 0 3.98255 0
118
+ C C70 1 0.30160214 0.90435740 0.47013827 1 0 -0.042138 0 3.747187 0 0 -0.067709 0 3.997241 0 0 -0.065965 0 4.018536 0 0 -0.079263 -0.06857 0 3.982664 0
119
+ C C71 1 0.09563086 0.69840432 0.02985822 1 0 -0.042457 0 3.747063 0 0 -0.068046 0 3.99715 0 0 -0.066299 0 4.018437 0 0 -0.079324 -0.068921 0 3.982592 0
120
+ C C72 1 0.35048176 0.17292996 0.77142674 1 0 0.255685 0 3.891468 0 0 0.234097 0 4.15834 0 0 0.239327 0 4.180356 0 0 0.176311 0.230841 0 4.142915 0
121
+ C C73 1 0.82707226 0.64951277 0.72857341 1 0 0.255808 0 3.891374 0 0 0.234202 0 4.158251 0 0 0.239434 0 4.180264 0 0 0.176329 0.230917 0 4.142847 0
122
+ C C74 1 0.64951760 0.82707076 0.22857155 1 0 0.255793 0 3.89135 0 0 0.23419 0 4.158249 0 0 0.23942 0 4.180263 0 0 0.17635 0.230934 0 4.142832 0
123
+ C C75 1 0.17292832 0.35048812 0.27142947 1 0 0.255984 0 3.891186 0 0 0.234359 0 4.158067 0 0 0.239588 0 4.180081 0 0 0.176354 0.231079 0 4.142671 0
124
+ C C76 1 0.27707694 0.28768670 0.86502427 1 0 0.020979 0 3.73654 0 0 -0.009077 0 3.996329 0 0 -0.008674 0 4.018555 0 0 0.002562 -0.009438 0 3.981363 0
125
+ C C77 1 0.71231693 0.72291795 0.63497334 1 0 0.0212 0 3.736461 0 0 -0.008879 0 3.996243 0 0 -0.008472 0 4.018466 0 0 0.002546 -0.009233 0 3.98125 0
126
+ C C78 1 0.72291827 0.71231923 0.13497065 1 0 0.02117 0 3.736482 0 0 -0.008908 0 3.996265 0 0 -0.008501 0 4.018487 0 0 0.002555 -0.009264 0 3.981294 0
127
+ C C79 1 0.28768747 0.27708614 0.36502865 1 0 0.021121 0 3.736668 0 0 -0.00894 0 3.996453 0 0 -0.008533 0 4.018674 0 0 0.002505 -0.009298 0 3.981465 0
128
+ C C80 1 0.20249020 0.14373702 0.85882223 1 0 -0.010145 0 3.744475 0 0 -0.045326 0 4.008971 0 0 -0.044546 0 4.031723 0 0 -0.005585 -0.045615 0 3.993477 0
129
+ C C81 1 0.85626256 0.79750649 0.64117769 1 0 -0.010249 0 3.744615 0 0 -0.045435 0 4.009124 0 0 -0.044653 0 4.031868 0 0 -0.005642 -0.045721 0 3.993616 0
130
+ C C82 1 0.79750912 0.85626365 0.14117492 1 0 -0.010211 0 3.744452 0 0 -0.04543 0 4.008977 0 0 -0.04465 0 4.031718 0 0 -0.005611 -0.045725 0 3.993497 0
131
+ C C83 1 0.14374168 0.20249224 0.35882410 1 0 -0.010219 0 3.744486 0 0 -0.045401 0 4.008995 0 0 -0.044621 0 4.031737 0 0 -0.005594 -0.045688 0 3.993497 0
132
+ C C84 1 0.42627905 0.14590502 0.70702753 1 0 0.111784 0 3.688502 0 0 0.070659 0 3.946731 0 0 0.0867 0 3.953212 0 0 0.083264 0.059798 0 3.941873 0
133
+ C C85 1 0.85409641 0.57371655 0.79297054 1 0 0.111645 0 3.688608 0 0 0.07056 0 3.946805 0 0 0.086592 0 3.953288 0 0 0.083252 0.059718 0 3.941947 0
134
+ C C86 1 0.57372214 0.85409462 0.29297022 1 0 0.111735 0 3.688505 0 0 0.070619 0 3.946741 0 0 0.086662 0 3.953224 0 0 0.083255 0.059753 0 3.941892 0
135
+ C C87 1 0.14590126 0.42628538 0.20703170 1 0 0.111517 0 3.688595 0 0 0.070468 0 3.946765 0 0 0.086505 0 3.953243 0 0 0.083168 0.059614 0 3.941923 0
136
+ C C88 1 0.57417234 0.22932699 0.61233949 1 0 0.238097 0 3.812204 0 0 0.235217 0 4.058377 0 0 0.24263 0 4.080767 0 0 0.094767 0.230448 0 4.042615 0
137
+ C C89 1 0.77067417 0.42582051 0.88765859 1 0 0.238168 0 3.812067 0 0 0.235279 0 4.058276 0 0 0.242689 0 4.080667 0 0 0.094836 0.230519 0 4.042532 0
138
+ C C90 1 0.42582578 0.77066831 0.38765743 1 0 0.238019 0 3.812298 0 0 0.235248 0 4.058332 0 0 0.24266 0 4.080731 0 0 0.094857 0.230471 0 4.042574 0
139
+ C C91 1 0.22931747 0.57417810 0.11234162 1 0 0.238243 0 3.811883 0 0 0.235248 0 4.05825 0 0 0.242657 0 4.080639 0 0 0.094778 0.230485 0 4.042492 0
140
+ C C92 1 0.57675543 0.33011649 0.55859288 1 0 -0.155671 0 3.72907 0 0 -0.174445 0 3.9796 0 0 -0.180152 0 4.000215 0 0 -0.094266 -0.170443 0 3.965095 0
141
+ C C93 1 0.66988648 0.42325171 0.94140559 1 0 -0.155794 0 3.729075 0 0 -0.174562 0 3.979597 0 0 -0.180268 0 4.00022 0 0 -0.094328 -0.170561 0 3.965109 0
142
+ C C94 1 0.42324685 0.66987883 0.44140362 1 0 -0.155796 0 3.729037 0 0 -0.174607 0 3.97955 0 0 -0.18032 0 4.000162 0 0 -0.09436 -0.170602 0 3.96506 0
143
+ C C95 1 0.33010773 0.57674906 0.05859479 1 0 -0.155931 0 3.729121 0 0 -0.174676 0 3.979675 0 0 -0.180383 0 4.000295 0 0 -0.094371 -0.170692 0 3.965205 0
144
+ C C96 1 0.63795150 0.11262013 0.59808811 1 0 -0.157955 0 3.715117 0 0 -0.176136 0 3.967541 0 0 -0.18212 0 3.988805 0 0 -0.092211 -0.172125 0 3.953097 0
145
+ C C97 1 0.88737258 0.36203378 0.90190803 1 0 -0.157944 0 3.715044 0 0 -0.176155 0 3.967507 0 0 -0.182143 0 3.988772 0 0 -0.092246 -0.172157 0 3.953041 0
146
+ C C98 1 0.36204406 0.88737304 0.40190921 1 0 -0.157946 0 3.715226 0 0 -0.176206 0 3.967628 0 0 -0.182202 0 3.988887 0 0 -0.092259 -0.172195 0 3.953206 0
147
+ C C99 1 0.11261543 0.63795829 0.09808955 1 0 -0.157842 0 3.714894 0 0 -0.176014 0 3.967315 0 0 -0.182 0 3.988576 0 0 -0.092212 -0.172007 0 3.952878 0
148
+ C C100 1 0.95102804 0.65035858 0.43953900 1 0 -0.179767 0 3.825241 0 0 -0.196352 0 4.076728 0 0 -0.201106 0 4.097556 0 0 -0.124505 -0.192625 0 4.061844 0
149
+ C C101 1 0.34963700 0.04898268 0.06047087 1 0 -0.179815 0 3.825112 0 0 -0.196436 0 4.076633 0 0 -0.20119 0 4.09746 0 0 -0.124518 -0.192714 0 4.061772 0
150
+ C C102 1 0.04897062 0.34963894 0.56045972 1 0 -0.179713 0 3.825167 0 0 -0.196308 0 4.076655 0 0 -0.201063 0 4.097482 0 0 -0.124515 -0.192586 0 4.061784 0
151
+ C C103 1 0.65036793 0.95102361 0.93953235 1 0 -0.179815 0 3.82532 0 0 -0.196402 0 4.076785 0 0 -0.201156 0 4.097611 0 0 -0.124496 -0.192682 0 4.061931 0
152
+ C C104 1 0.02019718 0.58546288 0.38734849 1 0 0.062942 0 3.641843 0 0 0.029675 0 3.908522 0 0 0.037126 0 3.922768 0 0 -0.017423 0.024014 0 3.899722 0
153
+ C C105 1 0.41454117 0.97980487 0.11266096 1 0 0.063112 0 3.641534 0 0 0.029836 0 3.908198 0 0 0.037285 0 3.922441 0 0 -0.017394 0.024186 0 3.899385 0
154
+ C C106 1 0.97980502 0.41454109 0.61265057 1 0 0.062947 0 3.641651 0 0 0.029657 0 3.908312 0 0 0.037106 0 3.922556 0 0 -0.017396 0.023998 0 3.899514 0
155
+ C C107 1 0.58546863 0.02019506 0.88734335 1 0 0.06295 0 3.641847 0 0 0.029711 0 3.908509 0 0 0.037162 0 3.92275 0 0 -0.017443 0.024059 0 3.899709 0
156
+ C C108 1 0.91187375 0.76856328 0.40489121 1 0 -0.182244 0 3.801293 0 0 -0.195776 0 4.051038 0 0 -0.200239 0 4.069968 0 0 -0.124099 -0.19233 0 4.037323 0
157
+ C C109 1 0.23142757 0.08812519 0.09512348 1 0 -0.182013 0 3.801174 0 0 -0.195546 0 4.050887 0 0 -0.200008 0 4.06982 0 0 -0.123985 -0.192107 0 4.037181 0
158
+ C C110 1 0.08811855 0.23142892 0.59510937 1 0 -0.182223 0 3.801196 0 0 -0.195747 0 4.050945 0 0 -0.200209 0 4.069873 0 0 -0.124063 -0.192302 0 4.037237 0
159
+ C C111 1 0.76858286 0.91187704 0.90488490 1 0 -0.181983 0 3.800926 0 0 -0.195503 0 4.050669 0 0 -0.199965 0 4.069598 0 0 -0.123949 -0.192055 0 4.036951 0
160
+ C C112 1 0.96020483 0.76678105 0.33400042 1 0 0.061204 0 3.642196 0 0 0.029319 0 3.905036 0 0 0.036909 0 3.918679 0 0 -0.017324 0.023031 0 3.897405 0
161
+ C C113 1 0.23321342 0.03978356 0.16601240 1 0 0.061198 0 3.642273 0 0 0.029408 0 3.905115 0 0 0.036996 0 3.918764 0 0 -0.01729 0.023132 0 3.897454 0
162
+ C C114 1 0.03978686 0.23321760 0.66600093 1 0 0.061167 0 3.642177 0 0 0.029275 0 3.904996 0 0 0.036862 0 3.918639 0 0 -0.017339 0.02299 0 3.897363 0
163
+ C C115 1 0.76679711 0.96021959 0.83399204 1 0 0.060983 0 3.642088 0 0 0.029165 0 3.904932 0 0 0.036751 0 3.91858 0 0 -0.017441 0.022862 0 3.897315 0
164
+ N N116 1 0.36926050 0.30480780 0.80990176 1 0 -0.427069 0 3.203214 0 0 -0.355457 0 3.473201 0 0 -0.373901 0 3.493007 0 0 -0.357448 -0.342412 0 3.459437 0
165
+ N N117 1 0.69519260 0.63073535 0.69009533 1 0 -0.427212 0 3.203172 0 0 -0.355603 0 3.47319 0 0 -0.374047 0 3.492991 0 0 -0.357415 -0.34255 0 3.459414 0
166
+ N N118 1 0.63073847 0.69519170 0.19009250 1 0 -0.427148 0 3.203096 0 0 -0.355542 0 3.473125 0 0 -0.373986 0 3.492928 0 0 -0.35744 -0.342502 0 3.459362 0
167
+ N N119 1 0.30480895 0.36926985 0.30990773 1 0 -0.427313 0 3.203113 0 0 -0.355704 0 3.473154 0 0 -0.374146 0 3.492953 0 0 -0.357457 -0.342648 0 3.45938 0
168
+ N N120 1 0.50573806 0.25194067 0.67796470 1 0 -0.368679 0 3.230024 0 0 -0.294974 0 3.494235 0 0 -0.314562 0 3.508025 0 0 -0.326765 -0.281619 0 3.483919 0
169
+ N N121 1 0.74805963 0.49425547 0.82203321 1 0 -0.368593 0 3.229924 0 0 -0.294896 0 3.494123 0 0 -0.314475 0 3.507907 0 0 -0.326759 -0.28156 0 3.483813 0
170
+ N N122 1 0.49426367 0.74805681 0.32203242 1 0 -0.368617 0 3.230013 0 0 -0.294922 0 3.494162 0 0 -0.314521 0 3.507962 0 0 -0.326779 -0.28156 0 3.483844 0
171
+ N N123 1 0.25193694 0.50574641 0.17796786 1 0 -0.368573 0 3.229772 0 0 -0.294857 0 3.493987 0 0 -0.314434 0 3.507765 0 0 -0.326722 -0.281516 0 3.483681 0
172
+ N N124 1 0.24945713 0.07213177 0.79949056 1 0 -0.449061 0 3.277984 0 0 -0.366276 0 3.5566 0 0 -0.388236 0 3.57644 0 0 -0.368515 -0.351038 0 3.541977 0
173
+ N N125 1 0.92786997 0.75054222 0.70050917 1 0 -0.449053 0 3.277918 0 0 -0.366269 0 3.556553 0 0 -0.388229 0 3.576391 0 0 -0.368524 -0.351032 0 3.541939 0
174
+ N N126 1 0.75054435 0.92786899 0.20050837 1 0 -0.44906 0 3.277911 0 0 -0.366282 0 3.556561 0 0 -0.388241 0 3.576402 0 0 -0.368535 -0.351054 0 3.541955 0
175
+ N N127 1 0.07213344 0.24945756 0.29949206 1 0 -0.449056 0 3.277829 0 0 -0.366265 0 3.556445 0 0 -0.388224 0 3.576285 0 0 -0.368495 -0.351031 0 3.541841 0
176
+ O O128 1 0.82471558 0.07155617 0.39114926 1 0 -0.620358 0 1.937051 0 0 -0.567335 0 2.170589 0 0 -0.59289 0 2.162578 0 0 -0.318389 -0.549313 0 2.174863 0
177
+ O O129 1 0.92844288 0.17528782 0.10885334 1 0 -0.620284 0 1.937046 0 0 -0.567266 0 2.170581 0 0 -0.592822 0 2.16257 0 0 -0.31836 -0.549238 0 2.174844 0
178
+ O O130 1 0.17528326 0.92844235 0.60884780 1 0 -0.620373 0 1.937035 0 0 -0.567359 0 2.170582 0 0 -0.592912 0 2.162568 0 0 -0.318392 -0.549345 0 2.174857 0
179
+ O O131 1 0.07155884 0.82471400 0.89114564 1 0 -0.620288 0 1.937083 0 0 -0.567268 0 2.170601 0 0 -0.592823 0 2.162593 0 0 -0.318374 -0.549256 0 2.174877 0
180
+ O O132 1 0.72881514 0.24296855 0.34493578 1 0 -0.673793 0 2.028584 0 0 -0.592694 0 2.269249 0 0 -0.622848 0 2.255674 0 0 -0.337485 -0.571333 0 2.276808 0
181
+ O O133 1 0.75702143 0.27118126 0.15506237 1 0 -0.673725 0 2.028593 0 0 -0.592656 0 2.269276 0 0 -0.622804 0 2.255698 0 0 -0.337484 -0.57128 0 2.276804 0
182
+ O O134 1 0.27117776 0.75702675 0.65506152 1 0 -0.673841 0 2.028678 0 0 -0.592756 0 2.269341 0 0 -0.622908 0 2.255764 0 0 -0.337521 -0.571398 0 2.276894 0
183
+ O O135 1 0.24297982 0.72881844 0.84493709 1 0 -0.673752 0 2.028566 0 0 -0.592713 0 2.269257 0 0 -0.622861 0 2.25568 0 0 -0.337499 -0.571349 0 2.276803 0
184
+ O O136 1 0.34383812 0.51103926 0.66064935 1 0 -0.834573 0 1.916506 0 0 -0.768998 0 2.121741 0 0 -0.789367 0 2.088812 0 0 -0.589466 -0.754616 0 2.14448 0
185
+ O O137 1 0.48896810 0.65615938 0.83935557 1 0 -0.834564 0 1.91642 0 0 -0.768967 0 2.121692 0 0 -0.78934 0 2.088765 0 0 -0.589463 -0.754585 0 2.144413 0
186
+ O O138 1 0.65616165 0.48896270 0.33935353 1 0 -0.834566 0 1.91653 0 0 -0.768972 0 2.121769 0 0 -0.789342 0 2.088842 0 0 -0.589461 -0.754589 0 2.144501 0
187
+ O O139 1 0.51103604 0.34384362 0.16064580 1 0 -0.83463 0 1.916467 0 0 -0.769022 0 2.121722 0 0 -0.789395 0 2.088794 0 0 -0.589486 -0.754631 0 2.144439 0
188
+ O O140 1 0.02676545 0.65535314 0.32224077 1 0 -0.175716 0 2.413812 0 0 -0.102935 0 2.642399 0 0 -0.119024 0 2.648231 0 0 -0.141432 -0.091957 0 2.638381 0
189
+ O O141 1 0.34464721 0.97322480 0.17776689 1 0 -0.175788 0 2.413521 0 0 -0.103075 0 2.642153 0 0 -0.119157 0 2.64798 0 0 -0.141519 -0.092092 0 2.638123 0
190
+ O O142 1 0.97323108 0.34464870 0.67775916 1 0 -0.175684 0 2.413512 0 0 -0.102949 0 2.642158 0 0 -0.119032 0 2.647985 0 0 -0.141418 -0.091972 0 2.638141 0
191
+ O O143 1 0.65536247 0.02677937 0.82223642 1 0 -0.17565 0 2.413604 0 0 -0.102969 0 2.642251 0 0 -0.119053 0 2.648081 0 0 -0.141438 -0.091979 0 2.638223 0
qmof_database/relaxed_structures/qmof-4799208.cif ADDED
@@ -0,0 +1,176 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YH11C8SO11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.04632092
5
+ _cell_length_b 10.34674685
6
+ _cell_length_c 16.46700000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YH11C8SO11
12
+ _chemical_formula_sum 'Y4 H44 C32 S4 O44'
13
+ _cell_volume 1200.55131541
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
+ Y Y0 1 0.89757337 0.00521033 0.41763952 1 0 2.043514 0 1.783873 0 0 1.855362 0 2.254982 0 0 1.925223 0 2.191081 0 2.289662 0 1.258808 1.805175 0 2.299407 0
50
+ Y Y1 1 0.10242650 0.50521097 0.58236048 1 0 2.043497 0 1.783884 0 0 1.855343 0 2.255 0 0 1.9252 0 2.191109 0 2.28966 0 1.258814 1.805205 0 2.299336 0
51
+ Y Y2 1 0.39757343 0.00520937 0.08236048 1 0 2.043521 0 1.783889 0 0 1.855367 0 2.255003 0 0 1.925228 0 2.191113 0 2.289653 0 1.258817 1.805222 0 2.299349 0
52
+ Y Y3 1 0.60242644 0.50521000 0.91764013 1 0 2.043558 0 1.783823 0 0 1.855404 0 2.254961 0 0 1.925276 0 2.191039 0 2.289653 0 1.258843 1.805275 0 2.299273 0
53
+ H H4 1 0.57658032 0.68040903 0.19447562 1 0 0.129388 0 0.934376 0 0 0.135039 0 1.001072 0 0 0.139617 0 0.996353 0 0.164572 0 0.120162 0.131621 0 1.004646 0
54
+ H H5 1 0.42341813 0.18040840 0.80552560 1 0 0.129407 0 0.934377 0 0 0.135059 0 1.001062 0 0 0.139635 0 0.996344 0 0.164537 0 0.120167 0.13164 0 1.004637 0
55
+ H H6 1 0.07658607 0.68041000 0.30552377 1 0 0.129475 0 0.93434 0 0 0.135126 0 1.001022 0 0 0.139701 0 0.996306 0 0.164579 0 0.12018 0.131707 0 1.004596 0
56
+ H H7 1 0.92341522 0.18041130 0.69447501 1 0 0.129421 0 0.934363 0 0 0.135122 0 1.00099 0 0 0.139667 0 0.996311 0 0.164551 0 0.120174 0.131702 0 1.004564 0
57
+ H H8 1 0.71455729 0.27498788 0.18845570 1 0 0.114653 0 0.98103 0 0 0.120044 0 1.04949 0 0 0.124863 0 1.044636 0 0.155553 0 0.113376 0.116515 0 1.053092 0
58
+ H H9 1 0.28544116 0.77498852 0.81154430 1 0 0.114628 0 0.981081 0 0 0.120035 0 1.04952 0 0 0.124852 0 1.044672 0 0.155552 0 0.113359 0.116509 0 1.053122 0
59
+ H H10 1 0.21456162 0.27498885 0.31154309 1 0 0.114648 0 0.981084 0 0 0.12005 0 1.049516 0 0 0.124863 0 1.044682 0 0.155562 0 0.113372 0.116526 0 1.053114 0
60
+ H H11 1 0.78543967 0.77498948 0.68845509 1 0 0.114678 0 0.981073 0 0 0.120092 0 1.049498 0 0 0.12491 0 1.044652 0 0.15555 0 0.113376 0.116565 0 1.053105 0
61
+ H H12 1 0.69244930 0.47357204 0.41729277 1 0 0.109966 0 0.959724 0 0 0.117449 0 1.028533 0 0 0.12164 0 1.024476 0 0.103638 0 0.115128 0.114308 0 1.031634 0
62
+ H H13 1 0.30755199 0.97357171 0.58270784 1 0 0.109984 0 0.959678 0 0 0.117466 0 1.028494 0 0 0.121657 0 1.024441 0 0.10368 0 0.11514 0.114325 0 1.031594 0
63
+ H H14 1 0.19244937 0.47357107 0.08270663 1 0 0.109937 0 0.959714 0 0 0.117417 0 1.028535 0 0 0.121608 0 1.024482 0 0.103635 0 0.115116 0.114276 0 1.031636 0
64
+ H H15 1 0.80755050 0.97357074 0.91729155 1 0 0.109985 0 0.959671 0 0 0.117466 0 1.02849 0 0 0.121659 0 1.024435 0 0.103684 0 0.115141 0.114325 0 1.031591 0
65
+ H H16 1 0.53561143 0.08382925 0.49438149 1 0 0.441734 0 0.861514 0 0 0.409126 0 0.927908 0 0 0.41975 0 0.912515 0 0.65118 0 0.306528 0.401609 0 0.938783 0
66
+ H H17 1 0.46438844 0.58382892 0.50561912 1 0 0.44175 0 0.861489 0 0 0.409147 0 0.927875 0 0 0.41977 0 0.912482 0 0.651191 0 0.306536 0.401629 0 0.93875 0
67
+ H H18 1 0.03561149 0.08382731 0.00561912 1 0 0.441764 0 0.861466 0 0 0.409158 0 0.927858 0 0 0.419783 0 0.912463 0 0.651226 0 0.306552 0.40164 0 0.938735 0
68
+ H H19 1 0.96438980 0.58382795 0.99438210 1 0 0.441749 0 0.861484 0 0 0.409151 0 0.927863 0 0 0.419772 0 0.912473 0 0.651188 0 0.30654 0.401632 0 0.93874 0
69
+ H H20 1 0.51732245 0.93486002 0.47466448 1 0 0.429202 0 0.830559 0 0 0.400611 0 0.905366 0 0 0.409973 0 0.894221 0 0.624927 0 0.318899 0.393814 0 0.913544 0
70
+ H H21 1 0.48267884 0.43486035 0.52533673 1 0 0.429249 0 0.830523 0 0 0.400648 0 0.905352 0 0 0.410011 0 0.894204 0 0.624933 0 0.318922 0.39385 0 0.913531 0
71
+ H H22 1 0.01732110 0.93485906 0.02533673 1 0 0.429222 0 0.830571 0 0 0.400619 0 0.905405 0 0 0.409982 0 0.894257 0 0.624916 0 0.318904 0.393821 0 0.913584 0
72
+ H H23 1 0.98267877 0.43485939 0.97466266 1 0 0.429354 0 0.830402 0 0 0.400732 0 0.905287 0 0 0.410098 0 0.894126 0 0.624918 0 0.318948 0.393934 0 0.913468 0
73
+ H H24 1 0.17357427 0.81692537 0.49495597 1 0 0.456804 0 0.838819 0 0 0.42092 0 0.909671 0 0 0.432884 0 0.892197 0 0.673478 0 0.307573 0.412394 0 0.922152 0
74
+ H H25 1 0.82642560 0.31692570 0.50504463 1 0 0.456847 0 0.838758 0 0 0.420967 0 0.909604 0 0 0.432931 0 0.892129 0 0.673503 0 0.307596 0.41244 0 0.922085 0
75
+ H H26 1 0.67357562 0.81692440 0.00504463 1 0 0.456843 0 0.838764 0 0 0.420964 0 0.909608 0 0 0.432928 0 0.892133 0 0.673486 0 0.307597 0.412434 0 0.922094 0
76
+ H H27 1 0.32642567 0.31692473 0.99495597 1 0 0.45682 0 0.838793 0 0 0.42093 0 0.909653 0 0 0.432897 0 0.892176 0 0.67348 0 0.307579 0.412401 0 0.922138 0
77
+ H H28 1 0.23621689 0.84129438 0.40223174 1 0 0.444313 0 0.843184 0 0 0.412404 0 0.910283 0 0 0.422834 0 0.894935 0 0.665222 0 0.310272 0.404974 0 0.921248 0
78
+ H H29 1 0.76378298 0.34129471 0.59776887 1 0 0.444297 0 0.843201 0 0 0.412394 0 0.910292 0 0 0.422823 0 0.894945 0 0.665214 0 0.310272 0.404964 0 0.921257 0
79
+ H H30 1 0.73621824 0.84129342 0.09776826 1 0 0.444284 0 0.843214 0 0 0.412383 0 0.910307 0 0 0.422812 0 0.894959 0 0.665208 0 0.310274 0.404953 0 0.921271 0
80
+ H H31 1 0.26378305 0.34129375 0.90223234 1 0 0.444315 0 0.843184 0 0 0.412409 0 0.910274 0 0 0.422839 0 0.894926 0 0.665224 0 0.310277 0.404979 0 0.921239 0
81
+ H H32 1 0.17709100 0.22781847 0.43073177 1 0 0.453336 0 0.842288 0 0 0.418909 0 0.910352 0 0 0.430955 0 0.892895 0 0.664956 0 0.305232 0.410183 0 0.922992 0
82
+ H H33 1 0.82291029 0.72781910 0.56926823 1 0 0.453314 0 0.84232 0 0 0.418884 0 0.910391 0 0 0.43093 0 0.892934 0 0.664969 0 0.305215 0.410157 0 0.923031 0
83
+ H H34 1 0.67708809 0.22781847 0.06926823 1 0 0.453305 0 0.842338 0 0 0.418834 0 0.910446 0 0 0.430881 0 0.892989 0 0.665047 0 0.305197 0.41011 0 0.92308 0
84
+ H H35 1 0.32291178 0.72781814 0.93073177 1 0 0.453347 0 0.842271 0 0 0.41892 0 0.910336 0 0 0.430966 0 0.892878 0 0.665046 0 0.305231 0.410192 0 0.922978 0
85
+ H H36 1 0.29133359 0.09433303 0.42020465 1 0 0.439576 0 0.829933 0 0 0.413872 0 0.895674 0 0 0.424003 0 0.880712 0 0.631952 0 0.315477 0.406554 0 0.904446 0
86
+ H H37 1 0.70867053 0.59433270 0.57979596 1 0 0.439595 0 0.82994 0 0 0.41389 0 0.895656 0 0 0.424021 0 0.880696 0 0.632005 0 0.315493 0.406572 0 0.904451 0
87
+ H H38 1 0.79133069 0.09433303 0.07979596 1 0 0.439616 0 0.829892 0 0 0.41391 0 0.895622 0 0 0.424041 0 0.880661 0 0.631977 0 0.315492 0.406592 0 0.904407 0
88
+ H H39 1 0.20866918 0.59433367 0.92020404 1 0 0.439604 0 0.829918 0 0 0.413901 0 0.895636 0 0 0.424032 0 0.880676 0 0.631979 0 0.315491 0.406584 0 0.904425 0
89
+ H H40 1 0.12119658 0.03042406 0.26446529 1 0 0.449703 0 0.837781 0 0 0.419047 0 0.899787 0 0 0.430067 0 0.883597 0 0.653083 0 0.311671 0.41122 0 0.91132 0
90
+ H H41 1 0.87880471 0.53042372 0.73553531 1 0 0.449694 0 0.837793 0 0 0.419039 0 0.899798 0 0 0.430059 0 0.88361 0 0.653087 0 0.311678 0.411211 0 0.911331 0
91
+ H H42 1 0.62119652 0.03042406 0.23553471 1 0 0.44971 0 0.837772 0 0 0.41905 0 0.899784 0 0 0.430072 0 0.883591 0 0.653084 0 0.311671 0.411222 0 0.911318 0
92
+ H H43 1 0.37880335 0.53042276 0.76446529 1 0 0.449689 0 0.837799 0 0 0.419033 0 0.899806 0 0 0.430052 0 0.883619 0 0.653109 0 0.311683 0.411206 0 0.911338 0
93
+ H H44 1 0.99563731 0.90486509 0.25222445 1 0 0.440592 0 0.853006 0 0 0.408476 0 0.917917 0 0 0.419221 0 0.902209 0 0.653691 0 0.306733 0.400859 0 0.929052 0
94
+ H H45 1 0.00436398 0.40486542 0.74777616 1 0 0.440508 0 0.853109 0 0 0.40839 0 0.918029 0 0 0.419137 0 0.902319 0 0.653688 0 0.306686 0.400774 0 0.929164 0
95
+ H H46 1 0.49563737 0.90486509 0.24777555 1 0 0.440597 0 0.852998 0 0 0.408481 0 0.917908 0 0 0.419226 0 0.902201 0 0.653692 0 0.306735 0.400864 0 0.929044 0
96
+ H H47 1 0.50436391 0.40486542 0.75222384 1 0 0.440514 0 0.853097 0 0 0.408399 0 0.918012 0 0 0.419145 0 0.902303 0 0.653688 0 0.306702 0.400782 0 0.929148 0
97
+ C C48 1 0.63113220 0.48166540 0.09060606 1 0 0.633552 0 3.910684 0 0 0.582809 0 4.200631 0 0 0.616521 0 4.195909 0 1.544101 0 0.203809 0.560133 0 4.202885 0
98
+ C C49 1 0.36886767 0.98166604 0.90939455 1 0 0.633573 0 3.910667 0 0 0.582833 0 4.20063 0 0 0.616554 0 4.195905 0 1.544098 0 0.203832 0.560157 0 4.202883 0
99
+ C C50 1 0.13113368 0.48166540 0.40939333 1 0 0.633423 0 3.910816 0 0 0.582726 0 4.200719 0 0 0.616436 0 4.195995 0 1.544149 0 0.20379 0.560052 0 4.202969 0
100
+ C C51 1 0.86886761 0.98166604 0.59060606 1 0 0.633549 0 3.91072 0 0 0.582841 0 4.200647 0 0 0.616559 0 4.195927 0 1.543556 0 0.203855 0.560166 0 4.202895 0
101
+ C C52 1 0.63228599 0.58876187 0.31070505 1 0 -0.128715 0 3.715195 0 0 -0.099752 0 3.97285 0 0 -0.11054 0 3.995303 0 -0.137016 0 -0.013486 -0.093 0 3.957715 0
102
+ C C53 1 0.36771388 0.08876220 0.68929435 1 0 -0.128559 0 3.714949 0 0 -0.099736 0 3.972796 0 0 -0.110526 0 3.99525 0 -0.136957 0 -0.013477 -0.092982 0 3.957658 0
103
+ C C54 1 0.13228606 0.58876380 0.18929495 1 0 -0.128587 0 3.715082 0 0 -0.099795 0 3.972956 0 0 -0.110584 0 3.995411 0 -0.136996 0 -0.013529 -0.093042 0 3.95782 0
104
+ C C55 1 0.86771381 0.08876413 0.81070383 1 0 -0.128688 0 3.715253 0 0 -0.099765 0 3.972967 0 0 -0.110551 0 3.995409 0 -0.136971 0 -0.013496 -0.093012 0 3.957829 0
105
+ C C56 1 0.74844022 0.23528651 0.34661505 1 0 0.660199 0 3.871291 0 0 0.608683 0 4.156123 0 0 0.642841 0 4.150843 0 1.554558 0 0.214709 0.585779 0 4.158631 0
106
+ C C57 1 0.25155965 0.73528715 0.65338556 1 0 0.660109 0 3.871264 0 0 0.608616 0 4.156075 0 0 0.642772 0 4.150798 0 1.554562 0 0.214673 0.585716 0 4.158583 0
107
+ C C58 1 0.24844171 0.23528555 0.15338495 1 0 0.66014 0 3.871343 0 0 0.608618 0 4.156183 0 0 0.642783 0 4.1509 0 1.554582 0 0.214663 0.585711 0 4.158696 0
108
+ C C59 1 0.75155958 0.73528522 0.84661383 1 0 0.660031 0 3.871402 0 0 0.608525 0 4.156222 0 0 0.642682 0 4.150943 0 1.554577 0 0.214623 0.585616 0 4.158737 0
109
+ C C60 1 0.61568158 0.59200443 0.22611526 1 0 -0.01716 0 3.639429 0 0 -0.061762 0 3.89707 0 0 -0.055176 0 3.912911 0 -0.011659 0 -0.058411 -0.065717 0 3.886324 0
110
+ C C61 1 0.38431971 0.09200476 0.77388595 1 0 -0.017273 0 3.639346 0 0 -0.061827 0 3.897031 0 0 -0.055227 0 3.91288 0 -0.011599 0 -0.058426 -0.065782 0 3.886285 0
111
+ C C62 1 0.11568448 0.59200250 0.27388352 1 0 -0.017349 0 3.63963 0 0 -0.061877 0 3.897264 0 0 -0.05529 0 3.913103 0 -0.011705 0 -0.058402 -0.065831 0 3.886516 0
112
+ C C63 1 0.88431680 0.09200283 0.72611526 1 0 -0.017248 0 3.63977 0 0 -0.061836 0 3.897368 0 0 -0.055218 0 3.91323 0 -0.011691 0 -0.05838 -0.065789 0 3.886619 0
113
+ C C64 1 0.64818507 0.47896214 0.18134086 1 0 -0.068388 0 3.733304 0 0 -0.039844 0 3.970475 0 0 -0.051009 0 3.993803 0 -0.009785 0 -0.012991 -0.032923 0 3.954936 0
114
+ C C65 1 0.35181338 0.97896374 0.81865974 1 0 -0.068363 0 3.733335 0 0 -0.039831 0 3.97052 0 0 -0.051024 0 3.993885 0 -0.009744 0 -0.013016 -0.032911 0 3.954983 0
115
+ C C66 1 0.14818513 0.47896504 0.31865853 1 0 -0.068298 0 3.73338 0 0 -0.039772 0 3.970503 0 0 -0.050924 0 3.993815 0 -0.009791 0 -0.012994 -0.032854 0 3.954968 0
116
+ C C67 1 0.85181616 0.97896664 0.68134086 1 0 -0.068365 0 3.733499 0 0 -0.039867 0 3.970716 0 0 -0.051046 0 3.994058 0 -0.009708 0 -0.013061 -0.032946 0 3.955179 0
117
+ C C68 1 0.69114791 0.36415504 0.22199672 1 0 -0.043305 0 3.660897 0 0 -0.085323 0 3.911487 0 0 -0.080218 0 3.928541 0 -0.054768 0 -0.065813 -0.088301 0 3.899988 0
118
+ C C69 1 0.30885338 0.86415567 0.77800449 1 0 -0.043253 0 3.66086 0 0 -0.085283 0 3.911467 0 0 -0.08017 0 3.92853 0 -0.054707 0 -0.065786 -0.088264 0 3.899971 0
119
+ C C70 1 0.19114798 0.36415601 0.27800328 1 0 -0.043314 0 3.660813 0 0 -0.085323 0 3.911392 0 0 -0.080225 0 3.928442 0 -0.054876 0 -0.065805 -0.088303 0 3.899897 0
120
+ C C71 1 0.80885189 0.86415567 0.72199490 1 0 -0.043345 0 3.660873 0 0 -0.085379 0 3.911479 0 0 -0.080272 0 3.928536 0 -0.054702 0 -0.065823 -0.088362 0 3.899983 0
121
+ C C72 1 0.70238640 0.36080519 0.30662294 1 0 -0.069332 0 3.745898 0 0 -0.042638 0 3.986282 0 0 -0.053584 0 4.008932 0 -0.002858 0 -0.014338 -0.035884 0 3.971108 0
122
+ C C73 1 0.29761489 0.86080583 0.69337766 1 0 -0.069389 0 3.745855 0 0 -0.042678 0 3.986219 0 0 -0.053626 0 4.00887 0 -0.003016 0 -0.014345 -0.035924 0 3.971043 0
123
+ C C74 1 0.20238505 0.36080519 0.19337645 1 0 -0.069336 0 3.745862 0 0 -0.04265 0 3.986236 0 0 -0.053596 0 4.008885 0 -0.002764 0 -0.014344 -0.035896 0 3.971064 0
124
+ C C75 1 0.79761482 0.86080583 0.80662234 1 0 -0.069338 0 3.745836 0 0 -0.042622 0 3.98621 0 0 -0.053566 0 4.00886 0 -0.002985 0 -0.014322 -0.035869 0 3.971038 0
125
+ C C76 1 0.67624084 0.47447184 0.35157284 1 0 -0.038595 0 3.67835 0 0 -0.082775 0 3.933552 0 0 -0.076991 0 3.950233 0 -0.039891 0 -0.067061 -0.086072 0 3.922279 0
126
+ C C77 1 0.32375903 0.97447054 0.64842898 1 0 -0.038638 0 3.678344 0 0 -0.082787 0 3.933584 0 0 -0.077004 0 3.95027 0 -0.039966 0 -0.067072 -0.086084 0 3.92231 0
127
+ C C78 1 0.17624091 0.47446991 0.14842776 1 0 -0.038608 0 3.678285 0 0 -0.082735 0 3.933522 0 0 -0.076952 0 3.950205 0 -0.039875 0 -0.067045 -0.086034 0 3.922251 0
128
+ C C79 1 0.82375896 0.97447151 0.85157102 1 0 -0.03857 0 3.67835 0 0 -0.082755 0 3.933567 0 0 -0.07697 0 3.950249 0 -0.039943 0 -0.067051 -0.086051 0 3.922294 0
129
+ S S80 1 0.59098926 0.73449753 0.36591122 1 0 1.337177 0 5.556794 0 0 1.228485 0 6.071704 0 0 1.277453 0 6.049065 0 3.172913 0 0.545304 1.194837 0 6.086021 0
130
+ S S81 1 0.40901061 0.23449883 0.63409061 1 0 1.337171 0 5.556786 0 0 1.228525 0 6.071704 0 0 1.277494 0 6.049065 0 3.172925 0 0.545313 1.194875 0 6.086028 0
131
+ S S82 1 0.09099075 0.73449656 0.13408757 1 0 1.337211 0 5.556729 0 0 1.228571 0 6.071644 0 0 1.277537 0 6.049004 0 3.172927 0 0.545355 1.19492 0 6.085969 0
132
+ S S83 1 0.90901054 0.23449786 0.86591061 1 0 1.337205 0 5.556709 0 0 1.228544 0 6.071594 0 0 1.277513 0 6.048956 0 3.172894 0 0.545348 1.194895 0 6.085918 0
133
+ O O84 1 0.67541204 0.38208338 0.04776280 1 0 -0.687256 0 2.03392 0 0 -0.620852 0 2.263182 0 0 -0.649637 0 2.255434 0 -1.202547 0 -0.335314 -0.600526 0 2.267823 0
134
+ O O85 1 0.32458925 0.88208305 0.95223720 1 0 -0.687284 0 2.033898 0 0 -0.620901 0 2.263165 0 0 -0.649684 0 2.255418 0 -1.202552 0 -0.335319 -0.600571 0 2.267809 0
135
+ O O86 1 0.17541495 0.38208531 0.45223599 1 0 -0.687227 0 2.033974 0 0 -0.620856 0 2.263207 0 0 -0.649638 0 2.255463 0 -1.202494 0 -0.335313 -0.600527 0 2.267848 0
136
+ O O87 1 0.82458634 0.88208595 0.54776341 1 0 -0.687237 0 2.033957 0 0 -0.620867 0 2.263214 0 0 -0.649639 0 2.255442 0 -1.202491 0 -0.335313 -0.600533 0 2.267855 0
137
+ O O88 1 0.57363694 0.58391590 0.05577033 1 0 -0.640582 0 1.970608 0 0 -0.585637 0 2.207932 0 0 -0.612062 0 2.200442 0 -1.183681 0 -0.343478 -0.567296 0 2.212759 0
138
+ O O89 1 0.42636434 0.08391526 0.94422906 1 0 -0.640534 0 1.970562 0 0 -0.585596 0 2.207887 0 0 -0.612033 0 2.200421 0 -1.183693 0 -0.34346 -0.567254 0 2.212714 0
139
+ O O90 1 0.07363559 0.58391687 0.44422906 1 0 -0.640525 0 1.970579 0 0 -0.585598 0 2.207888 0 0 -0.61203 0 2.200411 0 -1.183681 0 -0.34346 -0.567254 0 2.212712 0
140
+ O O91 1 0.92636144 0.08391816 0.55576972 1 0 -0.640587 0 1.970588 0 0 -0.585647 0 2.207891 0 0 -0.612078 0 2.200406 0 -1.183113 0 -0.343475 -0.567297 0 2.212717 0
141
+ O O92 1 0.79726003 0.23170085 0.42148236 1 0 -0.669943 0 2.051505 0 0 -0.597904 0 2.279689 0 0 -0.627321 0 2.272735 0 -1.199563 0 -0.338983 -0.577214 0 2.283728 0
142
+ O O93 1 0.20273842 0.73170051 0.57851764 1 0 -0.66992 0 2.051509 0 0 -0.597873 0 2.279677 0 0 -0.627287 0 2.272716 0 -1.199556 0 -0.33899 -0.577191 0 2.283718 0
143
+ O O94 1 0.29726151 0.23169795 0.07851825 1 0 -0.66996 0 2.051575 0 0 -0.597865 0 2.279696 0 0 -0.627299 0 2.272757 0 -1.199558 0 -0.33898 -0.577163 0 2.283721 0
144
+ O O95 1 0.70273836 0.73169955 0.92148114 1 0 -0.669872 0 2.051545 0 0 -0.597823 0 2.27971 0 0 -0.627253 0 2.272783 0 -1.199524 0 -0.338967 -0.577113 0 2.283727 0
145
+ O O96 1 0.74632564 0.13057437 0.30579462 1 0 -0.663821 0 1.998467 0 0 -0.601108 0 2.227248 0 0 -0.62853 0 2.217475 0 -1.19043 0 -0.330555 -0.582199 0 2.233783 0
146
+ O O97 1 0.25367423 0.63057404 0.69420417 1 0 -0.663775 0 1.99851 0 0 -0.601094 0 2.227303 0 0 -0.62851 0 2.21753 0 -1.190424 0 -0.330544 -0.582191 0 2.233831 0
147
+ O O98 1 0.24632855 0.13057244 0.19420599 1 0 -0.663764 0 1.998452 0 0 -0.601076 0 2.227253 0 0 -0.628496 0 2.217479 0 -1.190462 0 -0.330526 -0.582179 0 2.233795 0
148
+ O O99 1 0.75367274 0.63057308 0.80579462 1 0 -0.663762 0 1.998557 0 0 -0.601073 0 2.227353 0 0 -0.628493 0 2.217579 0 -1.190474 0 -0.330527 -0.582181 0 2.233903 0
149
+ O O100 1 0.76537672 0.81325658 0.35925487 1 0 -0.707597 0 2.006419 0 0 -0.63845 0 2.274015 0 0 -0.664226 0 2.259744 0 -1.346427 0 -0.366202 -0.620313 0 2.283696 0
150
+ O O101 1 0.23462173 0.31325692 0.64074634 1 0 -0.707623 0 2.006365 0 0 -0.638461 0 2.273932 0 0 -0.664233 0 2.259655 0 -1.346456 0 -0.366199 -0.620332 0 2.283615 0
151
+ O O102 1 0.26537821 0.81325658 0.14074513 1 0 -0.70762 0 2.006415 0 0 -0.638466 0 2.273997 0 0 -0.66424 0 2.259726 0 -1.346443 0 -0.366217 -0.620335 0 2.283679 0
152
+ O O103 1 0.73462450 0.31325788 0.85925487 1 0 -0.707591 0 2.006366 0 0 -0.638478 0 2.273983 0 0 -0.664255 0 2.259712 0 -1.346426 0 -0.366223 -0.620349 0 2.283665 0
153
+ O O104 1 0.55009274 0.70021622 0.45055323 1 0 -0.668421 0 2.016235 0 0 -0.606196 0 2.263443 0 0 -0.626715 0 2.247578 0 -1.342525 0 -0.324093 -0.591799 0 2.274021 0
154
+ O O105 1 0.44990713 0.20021559 0.54944677 1 0 -0.668452 0 2.01621 0 0 -0.606225 0 2.263405 0 0 -0.626746 0 2.247542 0 -1.342481 0 -0.324101 -0.591826 0 2.273985 0
155
+ O O106 1 0.05009139 0.70021622 0.04944677 1 0 -0.668444 0 2.016261 0 0 -0.606217 0 2.263455 0 0 -0.62673 0 2.24759 0 -1.342547 0 -0.324112 -0.59182 0 2.274037 0
156
+ O O107 1 0.94990706 0.20021462 0.95055323 1 0 -0.668406 0 2.016181 0 0 -0.606178 0 2.263379 0 0 -0.626699 0 2.247516 0 -1.342533 0 -0.324087 -0.59178 0 2.273959 0
157
+ O O108 1 0.42777643 0.79702250 0.32607032 1 0 -0.668181 0 2.015707 0 0 -0.605403 0 2.259338 0 0 -0.628193 0 2.246078 0 -1.326553 0 -0.312191 -0.589133 0 2.267826 0
158
+ O O109 1 0.57222202 0.29702186 0.67393028 1 0 -0.66814 0 2.015796 0 0 -0.605367 0 2.259428 0 0 -0.628156 0 2.246163 0 -1.326598 0 -0.312174 -0.589097 0 2.267917 0
159
+ O O110 1 0.92777778 0.79702250 0.17393028 1 0 -0.668167 0 2.015655 0 0 -0.605393 0 2.25927 0 0 -0.628185 0 2.246011 0 -1.326532 0 -0.312186 -0.589122 0 2.267757 0
160
+ O O111 1 0.07222209 0.29702089 0.82606972 1 0 -0.668199 0 2.015683 0 0 -0.605425 0 2.259323 0 0 -0.628214 0 2.246059 0 -1.326548 0 -0.312227 -0.589154 0 2.267809 0
161
+ O O112 1 0.55901513 0.01708556 0.45154916 1 0 -0.870279 0 1.899199 0 0 -0.818568 0 2.102434 0 0 -0.83996 0 2.074828 0 -1.263444 0 -0.59704 -0.803386 0 2.121809 0
162
+ O O113 1 0.44098616 0.51708523 0.54845206 1 0 -0.870347 0 1.899158 0 0 -0.818636 0 2.102393 0 0 -0.840027 0 2.074788 0 -1.263485 0 -0.597069 -0.803459 0 2.121766 0
163
+ O O114 1 0.05901519 0.01708460 0.04845206 1 0 -0.870346 0 1.899186 0 0 -0.818634 0 2.102422 0 0 -0.840024 0 2.074815 0 -1.263469 0 -0.597066 -0.803457 0 2.121796 0
164
+ O O115 1 0.94098468 0.51708427 0.95154855 1 0 -0.870485 0 1.899045 0 0 -0.818774 0 2.102281 0 0 -0.840166 0 2.074675 0 -1.263463 0 -0.597101 -0.803599 0 2.121654 0
165
+ O O116 1 0.16473278 0.87781987 0.44822919 1 0 -0.899798 0 1.878307 0 0 -0.842414 0 2.092233 0 0 -0.865195 0 2.057927 0 -1.323435 0 -0.629337 -0.82632 0 2.116643 0
166
+ O O117 1 0.83526709 0.37782020 0.55177203 1 0 -0.899803 0 1.87828 0 0 -0.842425 0 2.092202 0 0 -0.865207 0 2.057906 0 -1.323448 0 -0.629347 -0.826337 0 2.116609 0
167
+ O O118 1 0.66473555 0.87781987 0.05177203 1 0 -0.899802 0 1.878292 0 0 -0.84243 0 2.092222 0 0 -0.865211 0 2.057922 0 -1.323425 0 -0.629351 -0.826344 0 2.116635 0
168
+ O O119 1 0.33526574 0.37782020 0.94822919 1 0 -0.899806 0 1.878302 0 0 -0.842413 0 2.092224 0 0 -0.865196 0 2.05792 0 -1.323435 0 -0.629334 -0.826329 0 2.116634 0
169
+ O O120 1 0.17011715 0.13710010 0.40922998 1 0 -0.871751 0 1.882977 0 0 -0.810855 0 2.087056 0 0 -0.834045 0 2.054454 0 -1.283549 0 -0.620949 -0.794334 0 2.108249 0
170
+ O O121 1 0.82988414 0.63709977 0.59077063 1 0 -0.871758 0 1.882999 0 0 -0.81087 0 2.087088 0 0 -0.834061 0 2.054485 0 -1.283575 0 -0.620962 -0.794354 0 2.108299 0
171
+ O O122 1 0.67011566 0.13709913 0.09077063 1 0 -0.871768 0 1.882995 0 0 -0.810824 0 2.08718 0 0 -0.834013 0 2.054574 0 -1.283569 0 -0.620929 -0.794308 0 2.108381 0
172
+ O O123 1 0.32988421 0.63709977 0.90922876 1 0 -0.87179 0 1.882958 0 0 -0.810898 0 2.087043 0 0 -0.834088 0 2.054441 0 -1.283574 0 -0.620963 -0.794385 0 2.10825 0
173
+ O O124 1 0.05634146 0.95992201 0.29391814 1 0 -0.870599 0 1.866189 0 0 -0.811761 0 2.062001 0 0 -0.834444 0 2.029846 0 -1.285439 0 -0.623452 -0.795575 0 2.084479 0
174
+ O O125 1 0.94365841 0.45992137 0.70608125 1 0 -0.870503 0 1.866277 0 0 -0.811664 0 2.062074 0 0 -0.834349 0 2.029917 0 -1.285423 0 -0.623419 -0.795484 0 2.084545 0
175
+ O O126 1 0.55634139 0.95992201 0.20608186 1 0 -0.870594 0 1.866169 0 0 -0.811755 0 2.061987 0 0 -0.834438 0 2.029833 0 -1.285441 0 -0.623451 -0.795574 0 2.084463 0
176
+ O O127 1 0.44365990 0.45992234 0.79391875 1 0 -0.870511 0 1.86627 0 0 -0.811655 0 2.062053 0 0 -0.834341 0 2.029897 0 -1.285455 0 -0.623438 -0.795477 0 2.084524 0
qmof_database/relaxed_structures/qmof-545f7ee.cif ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnSiH16C20(N4F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.79630927
5
+ _cell_length_b 13.36522788
6
+ _cell_length_c 13.36523942
7
+ _cell_angle_alpha 89.67991538
8
+ _cell_angle_beta 85.79860882
9
+ _cell_angle_gamma 85.79845683
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnSiH16C20(N4F3)2
12
+ _chemical_formula_sum 'Zn1 Si1 H16 C20 N8 F6'
13
+ _cell_volume 1385.17540680
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.50000023 0.49999970 0.50000032 1 1.296869 0 0.704226 0.73303 0 2.326821 0
35
+ Si Si1 1 0.99999959 0.49999863 0.50000205 1 3.171986 0 0.26168 1.721425 0 3.933468 0
36
+ H H2 1 0.25475149 0.50006356 0.33154007 1 0.183149 0 0.117434 0.102879 0 1.042152 0
37
+ H H3 1 0.26451722 0.50000289 0.14395737 1 0.121986 0 0.115549 0.123464 0 1.004586 0
38
+ H H4 1 0.81820148 0.50002282 0.14038662 1 0.131017 0 0.118861 0.129453 0 0.980524 0
39
+ H H5 1 0.78830139 0.50006100 0.32894994 1 0.141446 0 0.118749 0.104246 0 1.036805 0
40
+ H H6 1 0.18180295 0.49997582 0.85961236 1 0.131046 0 0.118876 0.129464 0 0.980584 0
41
+ H H7 1 0.73548473 0.49999500 0.85604171 1 0.121963 0 0.115538 0.12346 0 1.004576 0
42
+ H H8 1 0.74524908 0.49993508 0.66845908 1 0.183105 0 0.117445 0.10283 0 1.042158 0
43
+ H H9 1 0.21169918 0.49993764 0.67104995 1 0.141252 0 0.118753 0.104253 0 1.036799 0
44
+ H H10 1 0.25474865 0.33154118 0.50006250 1 0.183076 0 0.117451 0.102881 0 1.042121 0
45
+ H H11 1 0.26451404 0.14395806 0.50000043 1 0.122113 0 0.115532 0.123471 0 1.004665 0
46
+ H H12 1 0.81819624 0.14038626 0.50002554 1 0.131063 0 0.118866 0.129439 0 0.98054 0
47
+ H H13 1 0.78829883 0.32895005 0.50006089 1 0.141262 0 0.118775 0.104307 0 1.036766 0
48
+ H H14 1 0.18180046 0.85961238 0.49997601 1 0.131027 0 0.118862 0.129444 0 0.980564 0
49
+ H H15 1 0.73548369 0.85604283 0.49999508 1 0.121911 0 0.115553 0.123461 0 1.004606 0
50
+ H H16 1 0.74525164 0.66845971 0.49993514 1 0.183096 0 0.117471 0.102891 0 1.042137 0
51
+ H H17 1 0.21170165 0.67104934 0.49993750 1 0.141374 0 0.118772 0.104287 0 1.036768 0
52
+ C C18 1 0.37703339 0.50003430 0.28666288 1 0.396015 0 0.053997 0.109428 0 3.89999 0
53
+ C C19 1 0.38238520 0.49997912 0.18274990 1 0.068033 0 -0.073009 -0.17773 0 3.90891 0
54
+ C C20 1 0.54323461 0.49997093 0.12844606 1 0.238595 0 0.101594 0.194074 0 4.046033 0
55
+ C C21 1 0.69186122 0.50001998 0.18105202 1 0.04403 0 -0.068033 -0.176341 0 3.907814 0
56
+ C C22 1 0.67554335 0.50003829 0.28547623 1 0.481117 0 0.055836 0.10888 0 3.895365 0
57
+ C C23 1 0.30813925 0.49997941 0.81894787 1 0.044065 0 -0.068041 -0.176369 0 3.907801 0
58
+ C C24 1 0.45676596 0.50002771 0.87155458 1 0.238908 0 0.101562 0.19406 0 4.04619 0
59
+ C C25 1 0.61761517 0.50002102 0.81725074 1 0.068281 0 -0.073002 -0.177732 0 3.90883 0
60
+ C C26 1 0.62296708 0.49996509 0.71333701 1 0.395906 0 0.054032 0.109517 0 3.899976 0
61
+ C C27 1 0.32445981 0.49996036 0.71452056 1 0.48134 0 0.05582 0.108847 0 3.895355 0
62
+ C C28 1 0.37703006 0.28666296 0.50003271 1 0.39589 0 0.053962 0.109406 0 3.900041 0
63
+ C C29 1 0.38238201 0.18274927 0.49997571 1 0.068099 0 -0.072935 -0.177719 0 3.908892 0
64
+ C C30 1 0.54323225 0.12844347 0.49997205 1 0.23906 0 0.101575 0.194127 0 4.046038 0
65
+ C C31 1 0.69185625 0.18105241 0.50002086 1 0.043911 0 -0.067991 -0.176313 0 3.907867 0
66
+ C C32 1 0.67553896 0.28547620 0.50003842 1 0.481368 0 0.05575 0.108733 0 3.895532 0
67
+ C C33 1 0.30814036 0.81894698 0.49997844 1 0.04407 0 -0.068044 -0.176361 0 3.907878 0
68
+ C C34 1 0.45676427 0.87155667 0.50002725 1 0.238931 0 0.101596 0.194086 0 4.046121 0
69
+ C C35 1 0.61761581 0.81725088 0.50002055 1 0.068311 0 -0.07299 -0.177705 0 3.908814 0
70
+ C C36 1 0.62297024 0.71333794 0.49996418 1 0.395967 0 0.053963 0.109439 0 3.900038 0
71
+ C C37 1 0.32446033 0.71452245 0.49996003 1 0.481225 0 0.05579 0.108802 0 3.895506 0
72
+ N N38 1 0.52079856 0.50003346 0.33745776 1 -1.212164 0 -0.310798 -0.223103 0 3.492738 0
73
+ N N39 1 0.56886642 0.49995713 0.02219280 1 -0.496995 0 -0.13307 -0.120498 0 3.235427 0
74
+ N N40 1 0.43113415 0.50004152 0.97780559 1 -0.445702 0 -0.133046 -0.120459 0 3.23551 0
75
+ N N41 1 0.47920439 0.49996669 0.66254202 1 -1.21232 0 -0.310829 -0.223114 0 3.492968 0
76
+ N N42 1 0.52079401 0.33745877 0.50003292 1 -1.212262 0 -0.310829 -0.223096 0 3.492984 0
77
+ N N43 1 0.56886300 0.02219268 0.49995795 1 -0.497302 0 -0.133064 -0.120505 0 3.235616 0
78
+ N N44 1 0.43113371 0.97780596 0.50004135 1 -0.445807 0 -0.133096 -0.120519 0 3.235724 0
79
+ N N45 1 0.47920499 0.66254212 0.49996628 1 -1.212338 0 -0.310764 -0.223064 0 3.492927 0
80
+ F F46 1 0.22627938 0.50066301 0.50066404 1 -0.825261 0 -0.194542 -0.498697 0 1.337971 0
81
+ F F47 1 0.77372266 0.49933413 0.49933804 1 -0.825266 0 -0.194537 -0.498716 0 1.338003 0
82
+ F F48 1 0.99999971 0.59018351 0.40981311 1 -0.826483 0 -0.241241 -0.538943 0 1.083616 0
83
+ F F49 1 0.00000341 0.40981513 0.59019116 1 -0.826519 0 -0.241219 -0.538962 0 1.0837 0
84
+ F F50 1 0.02399550 0.40983261 0.40984142 1 -0.82671 0 -0.241398 -0.539078 0 1.083362 0
85
+ F F51 1 0.97600396 0.59016453 0.59016301 1 -0.826725 0 -0.241391 -0.539062 0 1.083351 0
qmof_database/relaxed_structures/qmof-5fd3808.cif ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH30C35(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.06807191
5
+ _cell_length_b 11.57291161
6
+ _cell_length_c 15.68500000
7
+ _cell_angle_alpha 96.56445880
8
+ _cell_angle_beta 100.49028499
9
+ _cell_angle_gamma 106.34549794
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH30C35(NO3)2
12
+ _chemical_formula_sum 'Zn2 H60 C70 N4 O12'
13
+ _cell_volume 1529.02046875
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 0.56197448 0.49361710 0.31747755 1 0 0.98113 0 1.897296 0 0 0.787553 0 2.379744 0 0 0.834586 0 2.324527 0 1.245366 0 0.694819 0.7548 0 2.417574 0
50
+ Zn Zn1 1 0.43802489 0.50638319 0.68252043 1 0 0.981129 0 1.897363 0 0 0.787549 0 2.37981 0 0 0.834602 0 2.324579 0 1.245352 0 0.694815 0.754799 0 2.417637 0
51
+ H H2 1 0.61325752 0.32876281 0.44380796 1 0 0.074797 0 0.961695 0 0 0.083775 0 1.02964 0 0 0.08557 0 1.028038 0 0.090274 0 0.116689 0.082695 0 1.030143 0
52
+ H H3 1 0.38674258 0.67123931 0.55619216 1 0 0.074806 0 0.961628 0 0 0.083784 0 1.029582 0 0 0.085575 0 1.027986 0 0.090281 0 0.116692 0.082704 0 1.030084 0
53
+ H H4 1 0.12498754 0.08219802 0.23311675 1 0 0.11017 0 0.955977 0 0 0.119478 0 1.017371 0 0 0.122436 0 1.017494 0 0.116472 0 0.108823 0.117676 0 1.016772 0
54
+ H H5 1 0.87501485 0.91779861 0.76688507 1 0 0.110201 0 0.955884 0 0 0.119494 0 1.017297 0 0 0.122449 0 1.017422 0 0.116354 0 0.108811 0.117692 0 1.016697 0
55
+ H H6 1 0.93249698 0.90872140 0.50861502 1 0 0.089363 0 0.967077 0 0 0.099837 0 1.031542 0 0 0.102876 0 1.028903 0 0.068791 0 0.09919 0.097633 0 1.033444 0
56
+ H H7 1 0.06750090 0.09127798 0.49138719 1 0 0.089367 0 0.967113 0 0 0.099838 0 1.031586 0 0 0.102875 0 1.028953 0 0.068723 0 0.099204 0.097634 0 1.033488 0
57
+ H H8 1 0.36702411 0.57391809 0.16890214 1 0 0.090119 0 0.932132 0 0 0.098548 0 0.994194 0 0 0.101339 0 0.991806 0 0.144197 0 0.121732 0.096418 0 0.996114 0
58
+ H H9 1 0.63297671 0.42608586 0.83109630 1 0 0.090177 0 0.932031 0 0 0.098595 0 0.99411 0 0 0.101385 0 0.991721 0 0.144243 0 0.12176 0.096466 0 0.996031 0
59
+ H H10 1 0.51026844 0.24806577 0.00326218 1 0 0.09222 0 0.986739 0 0 0.099435 0 1.052185 0 0 0.1017 0 1.051962 0 0.099054 0 0.097193 0.098447 0 1.051597 0
60
+ H H11 1 0.48973168 0.75193361 0.99673708 1 0 0.092245 0 0.986786 0 0 0.099448 0 1.052241 0 0 0.101713 0 1.052019 0 0.099056 0 0.097188 0.09846 0 1.051655 0
61
+ H H12 1 0.15730164 0.67731091 0.15892426 1 0 0.114786 0 0.96379 0 0 0.122426 0 1.026973 0 0 0.125656 0 1.026816 0 0.10468 0 0.109315 0.120199 0 1.027123 0
62
+ H H13 1 0.84269770 0.32269212 0.84107395 1 0 0.11476 0 0.963803 0 0 0.122428 0 1.026964 0 0 0.12566 0 1.026801 0 0.104625 0 0.10931 0.120205 0 1.027107 0
63
+ H H14 1 0.48311741 0.11713396 0.46653264 1 0 0.103265 0 0.935561 0 0 0.117587 0 0.989774 0 0 0.120802 0 0.989095 0 0.066275 0 0.107727 0.115206 0 0.990581 0
64
+ H H15 1 0.51688526 0.88287182 0.53347126 1 0 0.103223 0 0.935665 0 0 0.11757 0 0.989842 0 0 0.120786 0 0.989159 0 0.066304 0 0.107723 0.115188 0 0.99065 0
65
+ H H16 1 0.17481375 0.94980120 0.42107182 1 0 0.08534 0 0.931004 0 0 0.106677 0 0.988335 0 0 0.106751 0 0.989414 0 0.054823 0 0.098719 0.106527 0 0.987821 0
66
+ H H17 1 0.82518110 0.05020184 0.57893166 1 0 0.08528 0 0.931074 0 0 0.106642 0 0.988383 0 0 0.106718 0 0.989457 0 0.054948 0 0.098723 0.106487 0 0.987868 0
67
+ H H18 1 0.31187925 0.90632861 0.37010730 1 0 0.069706 0 0.938714 0 0 0.088409 0 1.000037 0 0 0.089182 0 1.000302 0 0.010861 0 0.092324 0.088057 0 0.999541 0
68
+ H H19 1 0.68811787 0.09367168 0.62989809 1 0 0.06976 0 0.938725 0 0 0.088445 0 1.000057 0 0 0.089218 0 1.000327 0 0.010906 0 0.092314 0.088091 0 0.999558 0
69
+ H H20 1 0.17302771 0.22843871 0.05631567 1 0 0.066918 0 0.92103 0 0 0.081004 0 0.983438 0 0 0.081626 0 0.981975 0 0.075065 0 0.104137 0.080663 0 0.984296 0
70
+ H H21 1 0.82696683 0.77155792 0.94368277 1 0 0.066901 0 0.921018 0 0 0.081011 0 0.983403 0 0 0.081633 0 0.981938 0 0.075055 0 0.104122 0.080671 0 0.984262 0
71
+ H H22 1 0.19569183 0.35010854 0.99490229 1 0 0.0717 0 0.914788 0 0 0.086124 0 0.974642 0 0 0.086773 0 0.973538 0 0.055307 0 0.107067 0.085714 0 0.975228 0
72
+ H H23 1 0.80430941 0.64989084 0.00509772 1 0 0.071612 0 0.914833 0 0 0.086045 0 0.974676 0 0 0.0867 0 0.973563 0 0.055278 0 0.107042 0.085638 0 0.97526 0
73
+ H H24 1 0.16834895 0.65945558 0.43328869 1 0 0.11086 0 0.951779 0 0 0.121746 0 1.011644 0 0 0.124196 0 1.012477 0 0.094988 0 0.109498 0.120136 0 1.011022 0
74
+ H H25 1 0.83165188 0.34054837 0.56671102 1 0 0.110889 0 0.951864 0 0 0.121773 0 1.011731 0 0 0.124222 0 1.012565 0 0.094963 0 0.109494 0.120163 0 1.011108 0
75
+ H H26 1 0.97676389 0.73635032 0.35346194 1 0 0.091213 0 0.950617 0 0 0.108322 0 1.008588 0 0 0.108894 0 1.009673 0 0.05146 0 0.097057 0.107758 0 1.008052 0
76
+ H H27 1 0.02323511 0.26364906 0.64653657 1 0 0.091131 0 0.950674 0 0 0.108268 0 1.008634 0 0 0.108837 0 1.009719 0 0.051445 0 0.097032 0.107704 0 1.008097 0
77
+ H H28 1 0.92203188 0.69161732 0.23828972 1 0 0.098096 0 0.945612 0 0 0.112569 0 1.008633 0 0 0.11385 0 1.008512 0 0.087285 0 0.099889 0.111599 0 1.008793 0
78
+ H H29 1 0.07796855 0.30838846 0.76170947 1 0 0.098078 0 0.94558 0 0 0.112608 0 1.008558 0 0 0.113889 0 1.008433 0 0.087282 0 0.099908 0.111637 0 1.008719 0
79
+ H H30 1 0.09380640 0.38392583 0.11052021 1 0 0.101556 0 0.982976 0 0 0.111191 0 1.048166 0 0 0.11391 0 1.047771 0 0.045059 0 0.099435 0.108099 0 1.050437 0
80
+ H H31 1 0.90619299 0.61607172 0.88947755 1 0 0.10154 0 0.983004 0 0 0.111156 0 1.048225 0 0 0.113874 0 1.047831 0 0.045569 0 0.099412 0.108063 0 1.050498 0
81
+ H H32 1 0.12512615 0.87792069 0.22022676 1 0 0.064793 0 0.943934 0 0 0.079571 0 1.011961 0 0 0.081159 0 1.011245 0 0.029287 0 0.087287 0.078339 0 1.012677 0
82
+ H H33 1 0.87487801 0.12208600 0.77977672 1 0 0.064778 0 0.944028 0 0 0.079567 0 1.012037 0 0 0.081155 0 1.011325 0 0.029784 0 0.087307 0.078335 0 1.012754 0
83
+ H H34 1 0.98614116 0.91272126 0.27550882 1 0 0.070976 0 0.949092 0 0 0.088693 0 1.012589 0 0 0.08862 0 1.015243 0 0.030401 0 0.091826 0.088885 0 1.010518 0
84
+ H H35 1 0.01385967 0.08728269 0.72449345 1 0 0.070976 0 0.949133 0 0 0.088682 0 1.012652 0 0 0.088615 0 1.015306 0 0.03044 0 0.091811 0.088875 0 1.01058 0
85
+ H H36 1 0.39091608 0.22284823 0.75506162 1 0 0.100818 0 0.9663 0 0 0.110398 0 1.030269 0 0 0.113151 0 1.029321 0 0.104035 0 0.100362 0.108391 0 1.030929 0
86
+ H H37 1 0.60908704 0.77715024 0.24493915 1 0 0.100809 0 0.966304 0 0 0.110389 0 1.030273 0 0 0.113143 0 1.029324 0 0.104009 0 0.100356 0.108383 0 1.030932 0
87
+ H H38 1 0.17497495 0.00017013 0.62761371 1 0 0.114201 0 0.968627 0 0 0.123659 0 1.03191 0 0 0.127591 0 1.029494 0 0.062327 0 0.103088 0.120796 0 1.033868 0
88
+ H H39 1 0.82502517 0.99982925 0.37238810 1 0 0.114209 0 0.968594 0 0 0.123631 0 1.031909 0 0 0.127559 0 1.0295 0 0.062308 0 0.103068 0.120768 0 1.033866 0
89
+ H H40 1 0.67455515 0.16036233 0.91951819 1 0 0.104256 0 0.953564 0 0 0.114757 0 1.014719 0 0 0.118325 0 1.013501 0 0.046964 0 0.101039 0.112187 0 1.016069 0
90
+ H H41 1 0.32544233 0.83963888 0.08047903 1 0 0.104243 0 0.953552 0 0 0.114768 0 1.014688 0 0 0.118338 0 1.01347 0 0.047011 0 0.100999 0.112198 0 1.016039 0
91
+ H H42 1 0.37689144 0.55623105 0.43217028 1 0 0.083585 0 0.94611 0 0 0.08981 0 1.015691 0 0 0.092835 0 1.012507 0 0.134423 0 0.118702 0.087556 0 1.018055 0
92
+ H H43 1 0.62311199 0.44377381 0.56782788 1 0 0.083534 0 0.946112 0 0 0.089738 0 1.01572 0 0 0.09276 0 1.012537 0 0.134392 0 0.11867 0.087484 0 1.018085 0
93
+ H H44 1 0.16638046 0.63637563 0.67266164 1 0 0.123774 0 0.950152 0 0 0.131957 0 1.012944 0 0 0.136014 0 1.010723 0 0.110334 0 0.105874 0.128761 0 1.014992 0
94
+ H H45 1 0.83361818 0.36362283 0.32733675 1 0 0.123759 0 0.950176 0 0 0.131944 0 1.012967 0 0 0.135999 0 1.01075 0 0.110304 0 0.105873 0.128762 0 1.014998 0
95
+ H H46 1 0.92317357 0.54893562 0.55196606 1 0 0.088261 0 0.979125 0 0 0.097865 0 1.044864 0 0 0.100497 0 1.043328 0 0.113259 0 0.097499 0.09584 0 1.046167 0
96
+ H H47 1 0.07682655 0.45106376 0.44803320 1 0 0.088273 0 0.979104 0 0 0.097858 0 1.044859 0 0 0.10049 0 1.043325 0 0.113406 0 0.097508 0.095834 0 1.046162 0
97
+ H H48 1 0.41541691 0.03244254 0.68834052 1 0 0.060769 0 0.925992 0 0 0.075508 0 0.990248 0 0 0.076299 0 0.988739 0 0.074787 0 0.104603 0.074963 0 0.991262 0
98
+ H H49 1 0.58458284 0.96755592 0.31166054 1 0 0.060842 0 0.9259 0 0 0.075604 0 0.99014 0 0 0.076396 0 0.988629 0 0.074762 0 0.10463 0.075059 0 0.991155 0
99
+ H H50 1 0.52148710 0.99365063 0.78190868 1 0 0.0734 0 0.906413 0 0 0.091563 0 0.96258 0 0 0.091764 0 0.962317 0 0.043564 0 0.110882 0.091376 0 0.962755 0
100
+ H H51 1 0.47851229 0.00634692 0.21809099 1 0 0.073379 0 0.906368 0 0 0.091551 0 0.962553 0 0 0.091751 0 0.962289 0 0.043579 0 0.110854 0.091364 0 0.962729 0
101
+ H H52 1 0.27002161 0.29537358 0.22166631 1 0 0.078706 0 0.949225 0 0 0.086155 0 1.016516 0 0 0.088648 0 1.013861 0 0.110534 0 0.115749 0.084066 0 1.018961 0
102
+ H H53 1 0.72997891 0.70462397 0.77833411 1 0 0.078691 0 0.949217 0 0 0.086142 0 1.016512 0 0 0.088637 0 1.013855 0 0.110428 0 0.115735 0.084054 0 1.018957 0
103
+ H H54 1 0.29611985 0.33795802 0.86489289 1 0 0.097993 0 0.956546 0 0 0.109319 0 1.016074 0 0 0.111538 0 1.01565 0 0.071303 0 0.104317 0.107522 0 1.016633 0
104
+ H H55 1 0.70388139 0.66204136 0.13510649 1 0 0.097988 0 0.956522 0 0 0.109318 0 1.016046 0 0 0.111539 0 1.015623 0 0.071282 0 0.104314 0.107526 0 1.016599 0
105
+ H H56 1 0.13484572 0.01142518 0.97340311 1 0 0.095338 0 0.951158 0 0 0.105083 0 1.012635 0 0 0.108323 0 1.010982 0 0.065939 0 0.099818 0.102581 0 1.014325 0
106
+ H H57 1 0.86515401 0.98857603 0.02659690 1 0 0.095369 0 0.951128 0 0 0.105121 0 1.012592 0 0 0.108356 0 1.010944 0 0.065958 0 0.099837 0.102618 0 1.014282 0
107
+ H H58 1 0.92737067 0.46475733 0.19427651 1 0 0.089739 0 0.976124 0 0 0.099154 0 1.040217 0 0 0.101765 0 1.039068 0 0.104254 0 0.097683 0.097387 0 1.041002 0
108
+ H H59 1 0.07263060 0.53523930 0.80572200 1 0 0.089869 0 0.975997 0 0 0.099199 0 1.040167 0 0 0.10181 0 1.039018 0 0.10418 0 0.097688 0.097432 0 1.040953 0
109
+ H H60 1 0.24167922 0.89876975 0.86818370 1 0 0.100159 0 0.966674 0 0 0.108078 0 1.030862 0 0 0.110477 0 1.031145 0 0.101772 0 0.099615 0.106297 0 1.030687 0
110
+ H H61 1 0.75831793 0.10122780 0.13181637 1 0 0.100136 0 0.966662 0 0 0.108079 0 1.030825 0 0 0.110476 0 1.03111 0 0.101791 0 0.099615 0.106293 0 1.030651 0
111
+ C C62 1 0.91177373 0.72395742 0.52314280 1 0 -0.108595 0 3.803388 0 0 -0.088584 0 4.040788 0 0 -0.099173 0 4.065176 0 -0.04745 0 -0.040062 -0.082006 0 4.024596 0
112
+ C C63 1 0.08822527 0.27604196 0.47685826 1 0 -0.108481 0 3.803279 0 0 -0.088466 0 4.040676 0 0 -0.09905 0 4.065053 0 -0.047459 0 -0.040014 -0.081888 0 4.024486 0
113
+ C C64 1 0.70852540 0.36324599 0.10400246 1 0 -0.099263 0 3.780882 0 0 -0.079241 0 4.016096 0 0 -0.089879 0 4.038989 0 -0.00164 0 -0.03635 -0.07243 0 4.000823 0
114
+ C C65 1 0.29147509 0.63675431 0.89599501 1 0 -0.099282 0 3.780955 0 0 -0.079235 0 4.016131 0 0 -0.089873 0 4.039024 0 -0.001657 0 -0.036374 -0.072419 0 4.000853 0
115
+ C C66 1 0.29307296 0.07999823 0.35065904 1 0 0.162573 0 3.707821 0 0 0.17589 0 3.950148 0 0 0.181806 0 3.972164 0 0.021208 0 0.019652 0.17233 0 3.935185 0
116
+ C C67 1 0.70692604 0.92000115 0.64934457 1 0 0.162673 0 3.707765 0 0 0.175913 0 3.950189 0 0 0.181831 0 3.972201 0 0.02147 0 0.019672 0.172346 0 3.935221 0
117
+ C C68 1 0.50354645 0.27059508 0.39991240 1 0 0.143015 0 3.709986 0 0 0.106463 0 3.967443 0 0 0.114709 0 3.985701 0 0.524399 0 0.049292 0.101057 0 3.954897 0
118
+ C C69 1 0.49645104 0.72940612 0.60008992 1 0 0.143145 0 3.71018 0 0 0.10656 0 3.967668 0 0 0.11481 0 3.985929 0 0.524363 0 0.049329 0.101154 0 3.955122 0
119
+ C C70 1 0.23266974 0.13289927 0.28189353 1 0 -0.171178 0 3.701107 0 0 -0.186676 0 3.943934 0 0 -0.195648 0 3.965828 0 0.012407 0 -0.082137 -0.180555 0 3.928104 0
120
+ C C71 1 0.76733375 0.86710011 0.71810928 1 0 -0.171213 0 3.701005 0 0 -0.186672 0 3.943861 0 0 -0.195645 0 3.965754 0 0.012355 0 -0.082065 -0.180551 0 3.928031 0
121
+ C C72 1 0.98532701 0.85037623 0.54529981 1 0 -0.048279 0 3.784107 0 0 -0.071985 0 4.035641 0 0 -0.068693 0 4.055369 0 -0.037745 0 -0.089275 -0.073781 0 4.022352 0
122
+ C C73 1 0.01467162 0.14962224 0.45470113 1 0 -0.048377 0 3.78419 0 0 -0.072104 0 4.035731 0 0 -0.068811 0 4.055457 0 -0.037697 0 -0.089309 -0.073898 0 4.022443 0
123
+ C C74 1 0.32031548 0.59642179 0.22582382 1 0 0.130962 0 3.710547 0 0 0.098768 0 3.962824 0 0 0.106678 0 3.980236 0 0.407862 0 0.050581 0.093671 0 3.95115 0
124
+ C C75 1 0.67968054 0.40357576 0.77417422 1 0 0.130935 0 3.710427 0 0 0.098743 0 3.962704 0 0 0.106652 0 3.980116 0 0.407849 0 0.050572 0.093643 0 3.951033 0
125
+ C C76 1 0.14615399 0.67790179 0.29611947 1 0 0.174878 0 3.705526 0 0 0.189106 0 3.940222 0 0 0.195925 0 3.960705 0 -0.059437 0 0.02111 0.18486 0 3.926043 0
126
+ C C77 1 0.85384537 0.32209850 0.70387979 1 0 0.175017 0 3.705435 0 0 0.189158 0 3.940265 0 0 0.195976 0 3.960744 0 -0.059406 0 0.021169 0.184911 0 3.926087 0
127
+ C C78 1 0.32722365 0.05446330 0.80641676 1 0 0.039691 0 3.773586 0 0 0.060862 0 4.011998 0 0 0.059292 0 4.036994 0 -0.002032 0 -0.019968 0.061537 0 3.995518 0
128
+ C C79 1 0.67277723 0.94553516 0.19358314 1 0 0.039848 0 3.773663 0 0 0.06106 0 4.012044 0 0 0.059489 0 4.037039 0 -0.002141 0 -0.019901 0.061733 0 3.995562 0
129
+ C C80 1 0.18662524 0.82278237 0.65743214 1 0 0.281323 0 3.81132 0 0 0.272368 0 4.069748 0 0 0.285405 0 4.085859 0 0.422898 0 0.084118 0.263464 0 4.057246 0
130
+ C C81 1 0.81337525 0.17721793 0.34256978 1 0 0.281542 0 3.811239 0 0 0.272485 0 4.069781 0 0 0.285524 0 4.085888 0 0.422674 0 0.084173 0.263579 0 4.057283 0
131
+ C C82 1 0.20818839 0.18241784 0.92616610 1 0 0.058401 0 3.762166 0 0 0.075217 0 4.00446 0 0 0.074314 0 4.027745 0 -0.021759 0 -0.013208 0.076508 0 3.988525 0
132
+ C C83 1 0.79181249 0.81758062 0.07383316 1 0 0.0585 0 3.762109 0 0 0.075322 0 4.004381 0 0 0.074416 0 4.027668 0 -0.021793 0 -0.013191 0.076611 0 3.988447 0
133
+ C C84 1 0.61005545 0.41153616 0.15669190 1 0 0.632929 0 3.934586 0 0 0.586123 0 4.227411 0 0 0.620756 0 4.219052 0 1.532284 0 0.194814 0.563294 0 4.231511 0
134
+ C C85 1 0.38994727 0.58846413 0.84330771 1 0 0.632783 0 3.9347 0 0 0.585941 0 4.227571 0 0 0.620573 0 4.219216 0 1.532307 0 0.194719 0.563111 0 4.231669 0
135
+ C C86 1 0.63797682 0.27723195 0.02605184 1 0 -0.040889 0 3.755175 0 0 -0.060503 0 3.995808 0 0 -0.056546 0 4.014788 0 -0.04304 0 -0.083806 -0.063023 0 3.982502 0
136
+ C C87 1 0.36202366 0.72276834 0.97394690 1 0 -0.040881 0 3.75531 0 0 -0.060493 0 3.995959 0 0 -0.056536 0 4.014938 0 -0.043042 0 -0.083776 -0.063014 0 3.982648 0
137
+ C C88 1 0.20399795 0.65327239 0.22114247 1 0 -0.172082 0 3.686966 0 0 -0.187491 0 3.93274 0 0 -0.196621 0 3.954381 0 -0.026307 0 -0.081567 -0.181701 0 3.917796 0
138
+ C C89 1 0.79600065 0.34672882 0.77885551 1 0 -0.172118 0 3.686976 0 0 -0.187511 0 3.93274 0 0 -0.19664 0 3.954379 0 -0.026148 0 -0.081585 -0.18172 0 3.917795 0
139
+ C C90 1 0.43087092 0.15276048 0.41119156 1 0 -0.161258 0 3.70126 0 0 -0.181952 0 3.954966 0 0 -0.19063 0 3.976316 0 -0.067954 0 -0.081739 -0.177067 0 3.940919 0
140
+ C C91 1 0.56912174 0.84723707 0.58880867 1 0 -0.161369 0 3.701497 0 0 -0.182041 0 3.955247 0 0 -0.190723 0 3.976597 0 -0.067953 0 -0.081805 -0.177163 0 3.941217 0
141
+ C C92 1 0.76939981 0.67339703 0.44884099 1 0 0.62786 0 3.948612 0 0 0.583487 0 4.238402 0 0 0.617472 0 4.231195 0 1.542324 0 0.189812 0.560517 0 4.242608 0
142
+ C C93 1 0.23059807 0.32660235 0.55115995 1 0 0.627862 0 3.948687 0 0 0.583495 0 4.238469 0 0 0.617482 0 4.231257 0 1.542425 0 0.189818 0.560518 0 4.242689 0
143
+ C C94 1 0.21795723 0.95000334 0.35966142 1 0 -0.162548 0 3.719494 0 0 -0.206034 0 3.969687 0 0 -0.207441 0 3.982463 0 -0.023338 0 -0.157474 -0.205052 0 3.960939 0
144
+ C C95 1 0.78204323 0.04999969 0.64034456 1 0 -0.162618 0 3.719658 0 0 -0.206093 0 3.96987 0 0 -0.207498 0 3.982648 0 -0.023484 0 -0.157479 -0.205089 0 3.961094 0
145
+ C C96 1 0.89409369 0.26649277 0.00908685 1 0 0.275146 0 3.828763 0 0 0.26681 0 4.086528 0 0 0.279753 0 4.102082 0 0.457774 0 0.082216 0.25835 0 4.075337 0
146
+ C C97 1 0.10590680 0.73350752 0.99090934 1 0 0.275126 0 3.828822 0 0 0.266873 0 4.086461 0 0 0.279814 0 4.102018 0 0.457764 0 0.0822 0.258419 0 4.075272 0
147
+ C C98 1 0.14496353 0.25067350 0.99007359 1 0 0.056987 0 3.627675 0 0 -0.010379 0 3.896978 0 0 -0.00111 0 3.899756 0 0.414774 0 -0.061413 -0.016343 0 3.894545 0
148
+ C C99 1 0.85504108 0.74932588 0.00992614 1 0 0.057059 0 3.627669 0 0 -0.01033 0 3.89695 0 0 -0.001058 0 3.899717 0 0.414807 0 -0.061411 -0.01629 0 3.894514 0
149
+ C C100 1 0.21035836 0.64312775 0.37346313 1 0 -0.176107 0 3.69727 0 0 -0.190353 0 3.938443 0 0 -0.199376 0 3.959875 0 0.009441 0 -0.081927 -0.184432 0 3.923685 0
150
+ C C101 1 0.78964210 0.35687529 0.62653520 1 0 -0.176202 0 3.697267 0 0 -0.190416 0 3.938439 0 0 -0.19944 0 3.95987 0 0.009466 0 -0.081935 -0.184495 0 3.923682 0
151
+ C C102 1 0.02225101 0.74060355 0.29334552 1 0 -0.173554 0 3.682287 0 0 -0.213479 0 3.927304 0 0 -0.215193 0 3.938667 0 -0.03224 0 -0.162991 -0.212207 0 3.919458 0
152
+ C C103 1 0.97774832 0.25939948 0.70665397 1 0 -0.173519 0 3.682164 0 0 -0.213519 0 3.927282 0 0 -0.215224 0 3.938633 0 -0.032407 0 -0.163021 -0.212249 0 3.919439 0
153
+ C C104 1 0.96629578 0.35288731 0.08657609 1 0 -0.228058 0 3.789387 0 0 -0.245245 0 4.038375 0 0 -0.253584 0 4.059953 0 -0.018595 0 -0.118957 -0.239175 0 4.023986 0
154
+ C C105 1 0.03370286 0.64711115 0.91342166 1 0 -0.228019 0 3.789488 0 0 -0.245224 0 4.038449 0 0 -0.253563 0 4.060028 0 -0.019374 0 -0.118918 -0.239153 0 4.02406 0
155
+ C C106 1 0.08486056 0.87441567 0.28234176 1 0 -0.094246 0 3.682634 0 0 -0.134113 0 3.94053 0 0 -0.135351 0 3.954545 0 0.016573 0 -0.162752 -0.133349 0 3.930988 0
156
+ C C107 1 0.91513841 0.12558646 0.71766143 1 0 -0.094211 0 3.682619 0 0 -0.13406 0 3.940474 0 0 -0.135316 0 3.954508 0 0.015972 0 -0.162755 -0.133301 0 3.930929 0
157
+ C C108 1 0.33972396 0.17742464 0.80487830 1 0 -0.114566 0 3.740814 0 0 -0.133412 0 3.986144 0 0 -0.137135 0 4.009608 0 -0.10052 0 -0.090194 -0.130668 0 3.970394 0
158
+ C C109 1 0.66027692 0.82257382 0.19512160 1 0 -0.114587 0 3.740745 0 0 -0.13344 0 3.986067 0 0 -0.137162 0 4.00953 0 -0.100499 0 -0.090202 -0.130696 0 3.970319 0
159
+ C C110 1 0.12160374 0.90114973 0.61190717 1 0 -0.230246 0 3.768577 0 0 -0.249112 0 4.022871 0 0 -0.256715 0 4.042721 0 -0.050922 0 -0.117265 -0.244067 0 4.009207 0
160
+ C C111 1 0.87839489 0.09884873 0.38809441 1 0 -0.230266 0 3.768492 0 0 -0.249043 0 4.022801 0 0 -0.256646 0 4.042649 0 -0.050794 0 -0.11723 -0.243999 0 4.009138 0
161
+ C C112 1 0.72914502 0.22874330 0.97918911 1 0 -0.200896 0 3.767878 0 0 -0.220128 0 4.022525 0 0 -0.227664 0 4.041661 0 -0.052614 0 -0.10894 -0.215175 0 4.009641 0
162
+ C C113 1 0.27085322 0.77125700 0.02080748 1 0 -0.200876 0 3.768005 0 0 -0.220162 0 4.022633 0 0 -0.227701 0 4.041774 0 -0.052576 0 -0.108879 -0.215207 0 4.009746 0
163
+ C C114 1 0.32629526 0.58643630 0.37345797 1 0 0.138333 0 3.705738 0 0 0.103991 0 3.957911 0 0 0.11219 0 3.975431 0 0.454127 0 0.049545 0.098876 0 3.945536 0
164
+ C C115 1 0.67370632 0.41356673 0.62654112 1 0 0.138383 0 3.705653 0 0 0.104065 0 3.957824 0 0 0.112267 0 3.975344 0 0.454194 0 0.049576 0.09895 0 3.94545 0
165
+ C C116 1 0.11398213 0.69545712 0.63634707 1 0 -0.193198 0 3.737735 0 0 -0.212496 0 3.992152 0 0 -0.219582 0 4.011059 0 -0.036985 0 -0.106944 -0.20747 0 3.978313 0
166
+ C C117 1 0.88601651 0.30454135 0.36365259 1 0 -0.193263 0 3.737769 0 0 -0.212519 0 3.992204 0 0 -0.219605 0 4.011111 0 -0.036917 0 -0.106977 -0.207504 0 3.978357 0
167
+ C C118 1 0.97849721 0.64736268 0.56972071 1 0 -0.053284 0 3.77784 0 0 -0.076475 0 4.025147 0 0 -0.073359 0 4.044783 0 -0.029011 0 -0.09115 -0.078067 0 4.011455 0
168
+ C C119 1 0.02150142 0.35263578 0.43028023 1 0 -0.053341 0 3.777814 0 0 -0.076527 0 4.025137 0 0 -0.073412 0 4.044769 0 -0.029056 0 -0.091186 -0.07812 0 4.011449 0
169
+ C C120 1 0.40275580 0.98922636 0.74683693 1 0 0.056313 0 3.651938 0 0 -0.011513 0 3.921367 0 0 -0.002815 0 3.925832 0 0.425447 0 -0.056525 -0.017554 0 3.918377 0
170
+ C C121 1 0.59724471 0.01077119 0.25316349 1 0 0.056181 0 3.651789 0 0 -0.011707 0 3.921289 0 0 -0.003007 0 3.92575 0 0.42564 0 -0.056551 -0.017747 0 3.9183 0
171
+ C C122 1 0.31147268 0.25197783 0.27522720 1 0 0.145589 0 3.706759 0 0 0.113137 0 3.955239 0 0 0.121342 0 3.973282 0 0.42093 0 0.052058 0.107688 0 3.942737 0
172
+ C C123 1 0.68852559 0.74801972 0.72477426 1 0 0.145614 0 3.706722 0 0 0.113148 0 3.955205 0 0 0.121355 0 3.97325 0 0.421037 0 0.052045 0.107698 0 3.942704 0
173
+ C C124 1 0.28277231 0.24133011 0.86536862 1 0 -0.099619 0 3.734775 0 0 -0.116887 0 3.979056 0 0 -0.119477 0 4.001191 0 -0.028831 0 -0.082481 -0.116084 0 3.96443 0
174
+ C C125 1 0.71722893 0.75866926 0.13463012 1 0 -0.099668 0 3.734752 0 0 -0.116944 0 3.979031 0 0 -0.119537 0 4.001173 0 -0.028847 0 -0.082491 -0.116145 0 3.964408 0
175
+ C C126 1 0.19216839 0.05822992 0.92591726 1 0 -0.109689 0 3.743806 0 0 -0.127901 0 3.989912 0 0 -0.130385 0 4.010791 0 -0.069451 0 -0.089547 -0.127083 0 3.976549 0
176
+ C C127 1 0.80783060 0.94176945 0.07408188 1 0 -0.109752 0 3.743789 0 0 -0.127974 0 3.989911 0 0 -0.130454 0 4.010791 0 -0.069571 0 -0.08957 -0.127154 0 3.976547 0
177
+ C C128 1 0.87272207 0.39936918 0.13331089 1 0 -0.036541 0 3.769256 0 0 -0.060417 0 4.017172 0 0 -0.056575 0 4.03643 0 -0.06308 0 -0.087672 -0.062734 0 4.003888 0
178
+ C C129 1 0.12727917 0.60063020 0.86668721 1 0 -0.036607 0 3.769187 0 0 -0.060406 0 4.017096 0 0 -0.056564 0 4.036352 0 -0.062818 0 -0.087652 -0.062724 0 4.003812 0
179
+ C C130 1 0.25199550 0.99472629 0.86699436 1 0 -0.110747 0 3.747742 0 0 -0.130001 0 3.991601 0 0 -0.132428 0 4.01374 0 -0.052916 0 -0.093466 -0.128072 0 3.976791 0
180
+ C C131 1 0.74800314 0.00527218 0.13300657 1 0 -0.110792 0 3.747871 0 0 -0.130084 0 3.991731 0 0 -0.132507 0 4.01387 0 -0.052774 0 -0.093489 -0.128147 0 3.976924 0
181
+ N N132 1 0.44548648 0.31969931 0.33277746 1 0 -0.334572 0 3.308503 0 0 -0.251379 0 3.585905 0 0 -0.271516 0 3.60097 0 -1.266269 0 -0.334869 -0.237794 0 3.576211 0
182
+ N N133 1 0.55451400 0.68030098 0.66722383 1 0 -0.334627 0 3.308553 0 0 -0.251402 0 3.585958 0 0 -0.271549 0 3.601032 0 -1.266303 0 -0.334869 -0.237818 0 3.576265 0
183
+ N N134 1 0.38102451 0.56409450 0.30110029 1 0 -0.339399 0 3.354798 0 0 -0.253523 0 3.635617 0 0 -0.273252 0 3.648796 0 -1.26005 0 -0.336629 -0.24009 0 3.62633 0
184
+ N N135 1 0.61897670 0.43590763 0.69889804 1 0 -0.339385 0 3.354721 0 0 -0.253514 0 3.635546 0 0 -0.273245 0 3.648729 0 -1.260091 0 -0.336642 -0.240081 0 3.62626 0
185
+ O O136 1 0.97472851 0.21448995 0.95873415 1 0 -0.302194 0 2.295856 0 0 -0.233292 0 2.534083 0 0 -0.251208 0 2.535115 0 -1.086074 0 -0.185586 -0.221292 0 2.533092 0
186
+ O O137 1 0.02527234 0.78551126 0.04126215 1 0 -0.302245 0 2.295907 0 0 -0.233361 0 2.534109 0 0 -0.251278 0 2.535139 0 -1.085981 0 -0.185596 -0.22137 0 2.533124 0
187
+ O O138 1 0.68965312 0.48330233 0.23153955 1 0 -0.660452 0 2.042368 0 0 -0.584023 0 2.320813 0 0 -0.612382 0 2.303597 0 -1.173934 0 -0.342507 -0.563358 0 2.331173 0
188
+ O O139 1 0.31035373 0.51669705 0.76846042 1 0 -0.660347 0 2.042431 0 0 -0.583899 0 2.320888 0 0 -0.612266 0 2.303691 0 -1.174015 0 -0.342431 -0.563233 0 2.331245 0
189
+ O O140 1 0.70451827 0.55462214 0.43547073 1 0 -0.666054 0 2.01685 0 0 -0.591003 0 2.288136 0 0 -0.61982 0 2.273163 0 -1.181418 0 -0.348509 -0.571019 0 2.297908 0
190
+ O O141 1 0.29547961 0.44537724 0.56452893 1 0 -0.666136 0 2.016903 0 0 -0.591087 0 2.288196 0 0 -0.61991 0 2.273221 0 -1.181334 0 -0.348552 -0.571101 0 2.297969 0
191
+ O O142 1 0.72179051 0.74238534 0.40227482 1 0 -0.625522 0 1.883717 0 0 -0.584107 0 2.102837 0 0 -0.605634 0 2.094209 0 -1.185107 0 -0.34082 -0.569197 0 2.108245 0
192
+ O O143 1 0.27820998 0.25761496 0.59772583 1 0 -0.625473 0 1.883795 0 0 -0.584053 0 2.102907 0 0 -0.605581 0 2.094279 0 -1.185145 0 -0.340779 -0.56914 0 2.108319 0
193
+ O O144 1 0.46351283 0.38293341 0.13049643 1 0 -0.627701 0 1.89974 0 0 -0.584909 0 2.124302 0 0 -0.607152 0 2.114862 0 -1.179001 0 -0.331498 -0.569397 0 2.130234 0
194
+ O O145 1 0.53649027 0.61706779 0.86950393 1 0 -0.627693 0 1.899697 0 0 -0.584891 0 2.124282 0 0 -0.607136 0 2.114841 0 -1.179055 0 -0.331499 -0.569383 0 2.130219 0
195
+ O O146 1 0.32227496 0.86054190 0.72175068 1 0 -0.281248 0 2.326138 0 0 -0.211833 0 2.559202 0 0 -0.230414 0 2.563042 0 -1.077917 0 -0.176926 -0.198457 0 2.555979 0
196
+ O O147 1 0.67772555 0.13945565 0.27825101 1 0 -0.281299 0 2.326066 0 0 -0.211862 0 2.559204 0 0 -0.23045 0 2.56304 0 -1.077951 0 -0.176953 -0.198487 0 2.555983 0
qmof_database/relaxed_structures/qmof-621f980.cif ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH34C36(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.08922060
5
+ _cell_length_b 7.29310194
6
+ _cell_length_c 17.37480901
7
+ _cell_angle_alpha 97.17715972
8
+ _cell_angle_beta 96.84653237
9
+ _cell_angle_gamma 95.80385817
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH34C36(NO3)2
12
+ _chemical_formula_sum 'Co1 H34 C36 N2 O6'
13
+ _cell_volume 754.80832306
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_hse06_10hf_ddec_charge
28
+ _atom_site_hse06_10hf_ddec_spin_density
29
+ _atom_site_hse06_10hf_ddec_sum_bond_order
30
+ _atom_site_hse06_10hf_magmom
31
+ _atom_site_hse06_ddec_charge
32
+ _atom_site_hse06_ddec_spin_density
33
+ _atom_site_hse06_ddec_sum_bond_order
34
+ _atom_site_hse06_magmom
35
+ _atom_site_pbe_cm5_charge
36
+ _atom_site_pbe_ddec_charge
37
+ _atom_site_pbe_ddec_spin_density
38
+ _atom_site_pbe_ddec_sum_bond_order
39
+ _atom_site_pbe_magmom
40
+ Co Co0 1 0.99999566 0.00000098 0.00000188 1 0.797766 1.024477 2.616331 0.96 0.901848 1.029595 2.510965 0.972 0.571817 0.736199 1.02295 2.683519 0.949
41
+ H H1 1 0.02884849 0.34457487 0.23002348 1 0.100188 -8.1e-05 1.047072 0.0 0.10335 -0.000125 1.044888 0.0 0.101797 0.09784 -7.7e-05 1.048641 0.0
42
+ H H2 1 0.97117177 0.65543600 0.76997242 1 0.100233 -8.1e-05 1.046962 0.0 0.103397 -0.000125 1.04478 0.0 0.101759 0.097887 -7.7e-05 1.048532 0.0
43
+ H H3 1 0.20891318 0.54285428 0.35298196 1 0.100653 1.4e-05 1.059552 0.0 0.102361 1e-05 1.061633 0.0 0.096302 0.099537 2.2e-05 1.058019 0.0
44
+ H H4 1 0.79110345 0.45715515 0.64701028 1 0.100597 1.4e-05 1.059339 0.0 0.102313 1e-05 1.061399 0.0 0.096282 0.099478 2.2e-05 1.057814 0.0
45
+ H H5 1 0.82007429 0.30602030 0.32752075 1 0.103521 -1.3e-05 1.026314 0.0 0.106065 5e-06 1.025909 0.0 0.099066 0.101694 -2.5e-05 1.02671 0.0
46
+ H H6 1 0.17992542 0.69397540 0.67247247 1 0.103665 -1.3e-05 1.026137 0.0 0.106215 5e-06 1.025733 0.0 0.099111 0.101847 -2.5e-05 1.026537 0.0
47
+ H H7 1 0.64026221 0.11277045 0.20314846 1 0.11313 0.000131 1.009602 0.0 0.116895 6.8e-05 1.006691 0.0 0.106562 0.110243 0.000189 1.011804 0.0
48
+ H H8 1 0.35973372 0.88723232 0.79684842 1 0.113099 0.000131 1.009563 0.0 0.116866 6.8e-05 1.00665 0.0 0.106549 0.110217 0.000189 1.011759 0.0
49
+ H H9 1 0.67626891 0.66634557 0.53756462 1 0.095951 -9e-06 1.043698 0.0 0.09821 -4e-06 1.043332 0.0 0.097032 0.09422 -2.4e-05 1.044187 0.0
50
+ H H10 1 0.32376451 0.33368487 0.46244080 1 0.096245 -9e-06 1.04425 0.0 0.098508 -4e-06 1.043879 0.0 0.097153 0.0945 -2.4e-05 1.044786 0.0
51
+ H H11 1 0.03284482 0.70003267 0.51475408 1 0.099767 0.0 1.022211 0.0 0.101945 0.0 1.02229 0.0 0.098537 0.098242 -1e-06 1.022195 0.0
52
+ H H12 1 0.96714088 0.29994524 0.48524751 1 0.099827 0.0 1.022162 0.0 0.102004 0.0 1.022245 0.0 0.09856 0.098303 -1e-06 1.022141 0.0
53
+ H H13 1 0.34059066 0.91949015 0.48877125 1 0.099545 -1e-06 1.011239 0.0 0.101873 -0.0 1.010738 0.0 0.099224 0.097863 -4e-06 1.011716 0.0
54
+ H H14 1 0.65942325 0.08048509 0.51124798 1 0.099551 -1e-06 1.011464 0.0 0.101875 -0.0 1.010969 0.0 0.099235 0.097871 -4e-06 1.011934 0.0
55
+ H H15 1 0.32715509 0.04241243 0.36040207 1 0.092561 -8e-06 1.041219 0.0 0.094323 -3e-06 1.04221 0.0 0.094104 0.091376 -1.6e-05 1.040447 0.0
56
+ H H16 1 0.67288734 0.95758758 0.63961659 1 0.092691 -8e-06 1.041269 0.0 0.094456 -3e-06 1.042253 0.0 0.094124 0.091502 -1.6e-05 1.040504 0.0
57
+ H H17 1 0.99480918 0.94659647 0.25986636 1 0.100646 -6.7e-05 1.014512 0.0 0.103387 -4.4e-05 1.013584 0.0 0.097543 0.098423 -0.000105 1.015577 0.0
58
+ H H18 1 0.00524650 0.05341707 0.74014023 1 0.100758 -6.7e-05 1.014541 0.0 0.103493 -4.5e-05 1.013621 0.0 0.097601 0.098538 -0.000104 1.015606 0.0
59
+ H H19 1 0.68308808 0.72802463 0.28633025 1 0.096414 -1e-05 1.036933 0.0 0.09919 -2e-06 1.036324 0.0 0.095476 0.094376 -2.5e-05 1.037379 0.0
60
+ H H20 1 0.31696080 0.27198885 0.71367032 1 0.096278 -1e-05 1.036905 0.0 0.099053 -2e-06 1.036294 0.0 0.095405 0.094223 -2.5e-05 1.037367 0.0
61
+ H H21 1 0.38059522 0.11449690 0.93160936 1 0.085522 -0.000281 1.034178 0.0 0.087047 -0.000304 1.028485 0.0 0.136035 0.083992 -0.00026 1.038786 0.0
62
+ H H22 1 0.61938330 0.88549916 0.06839170 1 0.085506 -0.00028 1.034138 0.0 0.087036 -0.000304 1.028433 0.0 0.136062 0.083971 -0.000259 1.038746 0.0
63
+ H H23 1 0.55189374 0.40611902 0.81506991 1 0.108146 -6e-05 1.034006 0.0 0.10786 -1.7e-05 1.035921 0.0 0.095798 0.108479 -9.4e-05 1.032543 0.0
64
+ H H24 1 0.44807640 0.59389926 0.18492502 1 0.10826 -6e-05 1.034104 0.0 0.107976 -1.7e-05 1.036022 0.0 0.095893 0.108606 -9.4e-05 1.032626 0.0
65
+ H H25 1 0.64578615 0.25060271 0.88108976 1 0.139694 -0.000145 1.026139 0.0 0.141047 -0.000135 1.025901 0.0 0.111208 0.138482 -0.000151 1.026496 0.0
66
+ H H26 1 0.35419862 0.74940419 0.11889998 1 0.139816 -0.000145 1.025996 0.0 0.141176 -0.000135 1.025758 0.0 0.111212 0.138603 -0.000151 1.026346 0.0
67
+ H H27 1 0.70606424 0.49694947 0.90779416 1 0.127597 -0.000103 0.999901 0.0 0.128585 -8.8e-05 1.000166 0.0 0.106353 0.126663 -0.000125 0.999963 0.0
68
+ H H28 1 0.29391911 0.50305759 0.09220245 1 0.127726 -0.000103 0.999779 0.0 0.128708 -8.8e-05 1.000055 0.0 0.106391 0.12679 -0.000125 0.999845 0.0
69
+ H H29 1 0.15088747 0.55883663 0.95707020 1 0.135427 -0.000151 1.017642 0.0 0.137842 -0.000159 1.015394 0.0 0.112299 0.133416 -0.000154 1.019557 0.0
70
+ H H30 1 0.84909735 0.44115667 0.04293442 1 0.135458 -0.000151 1.017719 0.0 0.13791 -0.000159 1.01543 0.0 0.112308 0.133445 -0.000154 1.019633 0.0
71
+ H H31 1 0.16843596 0.55856513 0.85563755 1 0.113209 -9e-05 1.018501 0.0 0.113382 -7.4e-05 1.018637 0.0 0.099671 0.113086 -0.00012 1.018408 0.0
72
+ H H32 1 0.83150564 0.44141599 0.14436482 1 0.113418 -9e-05 1.018306 0.0 0.113594 -7.3e-05 1.018444 0.0 0.099727 0.113289 -0.00012 1.01822 0.0
73
+ H H33 1 0.38921300 0.67765628 0.92567736 1 0.12986 -9.8e-05 1.009773 0.0 0.130024 -8.9e-05 1.010289 0.0 0.108202 0.12939 -0.000113 1.00987 0.0
74
+ H H34 1 0.61074477 0.32233559 0.07431407 1 0.129748 -9.8e-05 1.009869 0.0 0.129913 -8.9e-05 1.010388 0.0 0.108158 0.129285 -0.000113 1.009942 0.0
75
+ C C35 1 0.32284392 0.21705225 0.20873674 1 -0.048791 -0.000194 4.014654 0.0 -0.056981 0.000123 4.035374 0.0 -0.020358 -0.044286 -0.000624 4.002251 0.0
76
+ C C36 1 0.67716243 0.78297424 0.79126746 1 -0.049026 -0.000193 4.014901 0.0 -0.057214 0.000122 4.035623 0.0 -0.02041 -0.044517 -0.000623 4.0025 0.0
77
+ C C37 1 0.20154465 0.33542539 0.25231327 1 -0.096231 -0.000703 3.999197 0.0 -0.093972 -0.000206 4.016408 0.0 -0.085357 -0.097876 -0.001333 3.988297 -0.001
78
+ C C38 1 0.79844767 0.66459693 0.74768501 1 -0.096059 -0.000703 3.998788 0.0 -0.093807 -0.000204 4.016011 0.0 -0.085224 -0.097707 -0.001334 3.987898 -0.001
79
+ C C39 1 0.30229182 0.44594295 0.32109189 1 -0.140841 0.000145 3.978235 0.0 -0.144651 -3.9e-05 3.99809 0.0 -0.09118 -0.138473 9.5e-05 3.965274 0.0
80
+ C C40 1 0.69769128 0.55406269 0.67890348 1 -0.1409 0.000145 3.978157 0.0 -0.144709 -4.2e-05 3.998018 0.0 -0.091212 -0.138532 9.5e-05 3.965202 0.0
81
+ C C41 1 0.52812114 0.43987176 0.34801177 1 0.080399 -0.001103 4.009453 -0.001 0.082597 -0.000259 4.031428 0.0 -0.003985 0.078725 -0.002344 3.994858 -0.001
82
+ C C42 1 0.47187141 0.56011988 0.65198386 1 0.080392 -0.001103 4.009908 -0.001 0.082592 -0.000256 4.031877 0.0 -0.003884 0.078729 -0.002344 3.995291 -0.001
83
+ C C43 1 0.64630913 0.31467262 0.30591744 1 -0.143588 0.000171 3.988452 0.0 -0.147652 -5e-06 4.008797 0.0 -0.091413 -0.140923 0.000198 3.975049 0.001
84
+ C C44 1 0.35369322 0.68531885 0.69407509 1 -0.143613 0.000171 3.988527 0.0 -0.147689 -8e-06 4.008882 0.0 -0.091422 -0.14096 0.000198 3.975144 0.001
85
+ C C45 1 0.54572035 0.20468704 0.23709167 1 -0.091772 -0.0006 3.992128 0.0 -0.090244 7e-05 4.010752 0.0 -0.082573 -0.093021 -0.001349 3.980252 -0.001
86
+ C C46 1 0.45427844 0.79531416 0.76289833 1 -0.091766 -0.0006 3.99214 0.0 -0.090243 7.3e-05 4.01077 0.0 -0.082578 -0.093017 -0.001349 3.980272 -0.001
87
+ C C47 1 0.64661135 0.56712523 0.41715691 1 0.012668 -3.6e-05 3.966045 0.0 0.01216 -3.3e-05 3.98884 0.0 -0.006237 0.012654 -0.000206 3.95085 0.0
88
+ C C48 1 0.35343181 0.43289516 0.58283861 1 0.012853 -3.5e-05 3.966016 0.0 0.01235 -3.6e-05 3.988799 0.0 -0.006202 0.012838 -0.000205 3.950826 0.0
89
+ C C49 1 0.58621910 0.56377143 0.49022933 1 -0.132996 -0.000128 4.03751 0.0 -0.134554 -4e-06 4.057544 0.0 -0.094734 -0.131809 -0.000376 4.023788 0.0
90
+ C C50 1 0.41373568 0.43617999 0.50975654 1 -0.13327 -0.000128 4.038321 0.0 -0.134826 -3e-06 4.05834 0.0 -0.094962 -0.1321 -0.000376 4.024618 0.0
91
+ C C51 1 0.83339459 0.69803975 0.40268309 1 0.058539 -3.5e-05 4.028532 0.0 0.058024 -9e-06 4.053263 0.0 -0.011932 0.0591 -8.6e-05 4.01163 0.0
92
+ C C52 1 0.16663869 0.30195852 0.59731498 1 0.058368 -3.5e-05 4.027812 0.0 0.057847 -8e-06 4.052548 0.0 -0.011927 0.058927 -8.6e-05 4.010913 0.0
93
+ C C53 1 0.02117533 0.75598582 0.45928506 1 -0.129196 -1.9e-05 3.982337 0.0 -0.131612 -5e-06 4.003702 0.0 -0.090099 -0.127477 -7.1e-05 3.967553 0.0
94
+ C C54 1 0.97880231 0.24398243 0.54071690 1 -0.129473 -1.8e-05 3.982518 0.0 -0.13189 -6e-06 4.003886 0.0 -0.090229 -0.127753 -7.1e-05 3.967728 0.0
95
+ C C55 1 0.19609087 0.87923938 0.44428392 1 -0.07675 -0.0 4.036658 0.0 -0.07856 0.0 4.058032 0.0 -0.091497 -0.075348 -2e-06 4.021898 0.0
96
+ C C56 1 0.80391130 0.12074696 0.55572850 1 -0.076505 -1e-06 4.037054 0.0 -0.078315 0.0 4.05843 0.0 -0.091434 -0.075099 -2e-06 4.022292 0.0
97
+ C C57 1 0.18873185 0.94817432 0.37261398 1 -0.096042 -2.4e-05 4.021561 0.0 -0.097843 -1e-05 4.04338 0.0 -0.096907 -0.094723 -9.8e-05 4.006598 0.0
98
+ C C58 1 0.81130867 0.05182430 0.62740338 1 -0.096139 -2.4e-05 4.021362 0.0 -0.09794 -1e-05 4.043181 0.0 -0.096839 -0.094823 -9.8e-05 4.006412 0.0
99
+ C C59 1 0.00279385 0.89300691 0.31590935 1 -0.082185 -1.8e-05 4.030899 0.0 -0.084329 -6e-06 4.052978 0.0 -0.096454 -0.080858 -3.3e-05 4.016295 0.0
100
+ C C60 1 0.99724226 0.10699586 0.68410517 1 -0.08247 -1.8e-05 4.031145 0.0 -0.084615 -6e-06 4.053223 0.0 -0.096616 -0.081144 -3.3e-05 4.016541 0.0
101
+ C C61 1 0.82808929 0.76908233 0.33063071 1 -0.131315 -1e-05 3.976185 0.0 -0.134351 -3e-06 3.997948 0.0 -0.093421 -0.129121 -3.8e-05 3.961354 0.0
102
+ C C62 1 0.17192949 0.23091756 0.66937150 1 -0.131015 -1.1e-05 3.976016 0.0 -0.134049 -4e-06 3.997787 0.0 -0.093352 -0.12881 -3.8e-05 3.961184 0.0
103
+ C C63 1 0.28589591 0.23496569 0.93680796 1 0.290283 -0.002857 4.018297 -0.002 0.32264 -0.001297 4.020288 -0.001 0.173728 0.267518 -0.004524 4.017389 -0.003
104
+ C C64 1 0.71409361 0.76502740 0.06318935 1 0.290448 -0.002857 4.018212 -0.002 0.322808 -0.001297 4.020201 -0.001 0.173802 0.267693 -0.004524 4.017294 -0.003
105
+ C C65 1 0.58140209 0.38432490 0.87674463 1 -0.279287 -7.2e-05 3.872079 0.0 -0.277085 -3.6e-05 3.883566 0.0 -0.134139 -0.28038 -9.8e-05 3.864164 0.0
106
+ C C66 1 0.41856933 0.61567951 0.12325312 1 -0.279728 -7.3e-05 3.872098 0.0 -0.277552 -3.6e-05 3.883603 0.0 -0.134332 -0.280816 -9.8e-05 3.864174 0.0
107
+ C C67 1 0.26459359 0.55475207 0.91288406 1 -0.269523 -0.000219 3.874576 0.0 -0.265042 -0.000261 3.883184 0.0 -0.135942 -0.27224 -0.000228 3.868869 0.0
108
+ C C68 1 0.73537704 0.44524681 0.08711511 1 -0.269821 -0.000219 3.874976 0.0 -0.26537 -0.00026 3.883555 0.0 -0.136034 -0.272534 -0.000228 3.869275 0.0
109
+ C C69 1 0.22512888 0.11815159 0.13008846 1 0.55497 -0.003128 4.213149 -0.002 0.59366 -0.001749 4.208134 -0.001 0.194981 0.527428 -0.005386 4.21683 -0.004
110
+ C C70 1 0.77487668 0.88186077 0.86990580 1 0.55519 -0.003127 4.213673 -0.002 0.593875 -0.001748 4.208658 -0.001 0.195006 0.527658 -0.005384 4.217345 -0.004
111
+ N N71 1 0.37529097 0.38664506 0.91148695 1 0.032643 -0.001299 3.729857 -0.001 0.013175 -0.000514 3.754203 0.0 -0.277621 0.045825 -0.001838 3.712933 -0.001
112
+ N N72 1 0.62469590 0.61334112 0.08851164 1 0.032765 -0.0013 3.729989 -0.001 0.013297 -0.000515 3.754345 0.0 -0.277547 0.045936 -0.001839 3.713071 -0.001
113
+ O O73 1 0.34504899 0.03430250 0.08581627 1 -0.563777 0.020129 2.218579 0.033 -0.595404 0.016129 2.207347 0.028 -0.302703 -0.540966 0.024872 2.225867 0.041
114
+ O O74 1 0.65496397 0.96571534 0.91417681 1 -0.563876 0.020131 2.218608 0.033 -0.595502 0.016128 2.207373 0.028 -0.302705 -0.541065 0.024875 2.225894 0.041
115
+ O O75 1 0.10374816 0.22943064 0.96593993 1 -0.450343 -0.009633 2.508871 -0.008 -0.491475 -0.011176 2.500486 -0.009 -0.295364 -0.423209 -0.008049 2.514275 -0.006
116
+ O O76 1 0.89623421 0.77056950 0.03405860 1 -0.450398 -0.009632 2.509012 -0.008 -0.491529 -0.011176 2.500626 -0.009 -0.295434 -0.423274 -0.008049 2.514425 -0.006
117
+ O O77 1 0.01719719 0.12604945 0.10622863 1 -0.537613 -0.011635 2.346386 -0.009 -0.582847 -0.014549 2.336818 -0.011 -0.307876 -0.505979 -0.00888 2.351471 -0.006
118
+ O O78 1 0.98277367 0.87395083 0.89377119 1 -0.537686 -0.011633 2.346729 -0.009 -0.5829 -0.014546 2.337129 -0.011 -0.307939 -0.506065 -0.008878 2.351824 -0.006
qmof_database/relaxed_structures/qmof-6460ca3.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH7C3N(ClO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.90617489
5
+ _cell_length_b 7.82867564
6
+ _cell_length_c 12.12477752
7
+ _cell_angle_alpha 89.99998585
8
+ _cell_angle_beta 89.99961517
9
+ _cell_angle_gamma 95.02154390
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH7C3N(ClO)2
12
+ _chemical_formula_sum 'Cu4 H28 C12 N4 Cl8 O8'
13
+ _cell_volume 653.02462456
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.13467212 0.26406583 0.22908269 1 0.85578 0.639082 1.837319 0.472 0.869961 0.751794 2.22629 0.604 0.977965 0.8215 2.128418 0.697 0.552773 0.808205 0.705828 2.286537 0.548
45
+ Cu Cu1 1 0.36532549 0.73593311 0.72908150 1 0.855726 0.63909 1.83743 0.472 0.869924 0.751788 2.226416 0.604 0.97792 0.821491 2.128547 0.697 0.552725 0.808174 0.705824 2.286656 0.548
46
+ Cu Cu2 1 0.86532508 0.73593361 0.77091802 1 0.855711 0.639079 1.837399 0.472 0.869894 0.751793 2.226396 0.604 0.977903 0.821502 2.128521 0.697 0.552755 0.808142 0.705822 2.286637 0.548
47
+ Cu Cu3 1 0.63467461 0.26406636 0.27091921 1 0.855684 0.639083 1.837469 0.472 0.869857 0.751787 2.226465 0.604 0.977857 0.821491 2.128593 0.697 0.552721 0.808103 0.705824 2.286711 0.548
48
+ H H4 1 0.95703590 0.39000067 0.60274323 1 0.125463 -0.000284 0.952032 0.0 0.136625 0.000315 1.014187 0.001 0.138828 0.000195 1.013512 0.0 0.092478 0.134999 0.000443 1.014642 0.001
49
+ H H5 1 0.54295844 0.60999821 0.10274391 1 0.125466 -0.000283 0.951989 0.0 0.136589 0.000315 1.014197 0.001 0.138802 0.000195 1.013516 0.0 0.092479 0.134962 0.000443 1.014652 0.001
50
+ H H6 1 0.04296901 0.61000396 0.39725748 1 0.125491 -0.000284 0.952065 0.0 0.136615 0.000315 1.014256 0.001 0.138824 0.000195 1.013572 0.0 0.092494 0.134986 0.000443 1.014711 0.001
51
+ H H7 1 0.45703563 0.38999865 0.89725763 1 0.125454 -0.000281 0.952047 0.0 0.136602 0.000315 1.014238 0.001 0.138814 0.000195 1.013554 0.0 0.092485 0.134975 0.000443 1.014693 0.001
52
+ H H8 1 0.15634717 0.05841889 0.55953079 1 0.077095 -0.000109 0.937929 0.0 0.092754 7e-06 0.998332 0.0 0.093358 -1.3e-05 0.998417 0.0 0.107562 0.092266 3.7e-05 0.998302 0.0
53
+ H H9 1 0.34364824 0.94158154 0.05953357 1 0.077085 -0.00011 0.937984 0.0 0.092752 7e-06 0.998383 0.0 0.093367 -1.3e-05 0.998454 0.0 0.107555 0.092259 3.7e-05 0.998354 0.0
54
+ H H10 1 0.84365437 0.94158059 0.44046745 1 0.077115 -0.000109 0.93797 0.0 0.092774 7e-06 0.99835 0.0 0.093397 -1.3e-05 0.998409 0.0 0.107576 0.092284 3.7e-05 0.998319 0.0
55
+ H H11 1 0.65634595 0.05841661 0.94046714 1 0.077072 -0.000111 0.937937 0.0 0.092724 7e-06 0.998343 0.0 0.093328 -1.3e-05 0.998428 0.0 0.107556 0.092238 3.7e-05 0.998306 0.0
56
+ H H12 1 0.16915053 0.17426848 0.68442460 1 0.076986 0.000502 0.952036 0.001 0.089931 0.00045 1.01789 0.001 0.091006 0.000261 1.017377 0.0 0.096294 0.089227 0.000628 1.018225 0.001
57
+ H H13 1 0.33084316 0.82572921 0.18442580 1 0.076985 0.000501 0.952083 0.001 0.089932 0.00045 1.017927 0.001 0.091005 0.00026 1.01742 0.0 0.096321 0.089227 0.000628 1.018263 0.001
58
+ H H14 1 0.83085125 0.82573356 0.31557364 1 0.076997 0.000503 0.952111 0.001 0.089932 0.00045 1.017956 0.001 0.091004 0.00026 1.017448 0.0 0.096309 0.08921 0.000628 1.018309 0.001
59
+ H H15 1 0.66915259 0.17427023 0.81557409 1 0.07698 0.000501 0.952064 0.001 0.089925 0.00045 1.017908 0.001 0.090999 0.000261 1.017397 0.0 0.096297 0.089217 0.000628 1.018246 0.001
60
+ H H16 1 0.84430155 0.18179072 0.60950730 1 0.13699 0.0007 0.931342 -0.001 0.15339 0.001078 0.987675 0.0 0.156592 0.000709 0.985905 0.0 0.100628 0.15123 0.001375 0.988939 0.0
61
+ H H17 1 0.65569584 0.81821073 0.10950586 1 0.13699 0.000702 0.931343 -0.001 0.153418 0.001078 0.987646 0.0 0.156624 0.000709 0.985871 0.0 0.100639 0.151255 0.001375 0.98891 0.0
62
+ H H18 1 0.15570035 0.81821260 0.39049342 1 0.136996 0.000701 0.931292 -0.001 0.153399 0.001078 0.987623 0.0 0.156603 0.000708 0.985848 0.0 0.100618 0.151239 0.001375 0.988887 0.0
63
+ H H19 1 0.34430136 0.18178872 0.89049567 1 0.136956 0.000699 0.93136 -0.001 0.1534 0.001078 0.987657 0.0 0.156604 0.000708 0.985887 0.0 0.100624 0.151238 0.001375 0.98892 0.0
64
+ H H20 1 0.31713292 0.30761043 0.46715516 1 0.329615 -0.000233 0.875093 0.0 0.307463 -2.3e-05 0.943603 0.0 0.314619 -4.9e-05 0.938031 0.0 0.29516 0.302307 1.6e-05 0.947671 0.0
65
+ H H21 1 0.18287100 0.69239337 0.96715550 1 0.329639 -0.000235 0.875233 0.0 0.307526 -2.3e-05 0.943673 0.0 0.314662 -4.9e-05 0.938116 0.0 0.295208 0.302368 1.5e-05 0.94774 0.0
66
+ H H22 1 0.68287465 0.69239165 0.53284555 1 0.329609 -0.000231 0.875167 0.0 0.307483 -2.3e-05 0.943645 0.0 0.314618 -4.9e-05 0.938098 0.0 0.29517 0.30234 1.6e-05 0.947701 0.0
67
+ H H23 1 0.81712898 0.30760482 0.03284356 1 0.329663 -0.000232 0.875238 0.0 0.307534 -2.3e-05 0.943687 0.0 0.31467 -4.9e-05 0.938132 0.0 0.295202 0.302379 1.5e-05 0.947753 0.0
68
+ H H24 1 0.34903409 0.40764371 0.58935280 1 0.334132 0.000843 0.84798 0.0 0.315998 0.000858 0.907511 0.0 0.322334 0.00063 0.90299 0.0 0.306206 0.311324 0.001021 0.911088 0.0
69
+ H H25 1 0.15096532 0.59235670 0.08935224 1 0.334052 0.000841 0.84809 0.0 0.315875 0.000859 0.907658 0.0 0.322212 0.000631 0.903135 0.0 0.306176 0.311206 0.001021 0.911224 0.0
70
+ H H26 1 0.65097059 0.59235835 0.41064708 1 0.334114 0.000843 0.84798 0.0 0.315974 0.000858 0.907522 0.0 0.322311 0.000631 0.902999 0.0 0.306201 0.3113 0.001021 0.911099 0.0
71
+ H H27 1 0.84903177 0.40764146 0.91064764 1 0.334106 0.000844 0.848008 0.0 0.315969 0.000858 0.907531 0.0 0.322304 0.000631 0.903011 0.0 0.306204 0.311297 0.001021 0.911107 0.0
72
+ H H28 1 0.44698567 0.22191012 0.56660170 1 0.335836 0.001352 0.84563 0.0 0.318364 0.00132 0.906264 0.0 0.32662 0.000963 0.898709 0.0 0.302016 0.312656 0.0016 0.91147 0.0
73
+ H H29 1 0.05301245 0.77808903 0.06659984 1 0.335838 0.001351 0.845613 0.0 0.318363 0.00132 0.906242 0.0 0.326617 0.000963 0.898691 0.0 0.302012 0.312653 0.001599 0.911446 0.0
74
+ H H30 1 0.55301866 0.77808809 0.43339984 1 0.335842 0.001353 0.845645 0.0 0.318397 0.00132 0.906259 0.0 0.326656 0.000963 0.898693 0.0 0.302012 0.312688 0.0016 0.911466 0.0
75
+ H H31 1 0.94698319 0.22190912 0.93339840 1 0.335871 0.001353 0.84562 0.0 0.318377 0.00132 0.906267 0.0 0.326632 0.000963 0.898713 0.0 0.302035 0.312669 0.001599 0.911471 0.0
76
+ C C32 1 0.96261651 0.26079267 0.56812981 1 -0.306457 0.019015 3.63307 0.02 -0.341102 0.012499 3.870019 0.014 -0.349845 0.008443 3.876406 0.01 -0.170723 -0.334671 0.015629 3.864966 0.017
77
+ C C33 1 0.53738126 0.73920756 0.06812884 1 -0.306483 0.019019 3.632965 0.02 -0.341118 0.0125 3.869941 0.014 -0.349874 0.008443 3.876328 0.01 -0.170728 -0.334679 0.01563 3.864886 0.017
78
+ C C34 1 0.03738370 0.73920808 0.43187090 1 -0.306502 0.019011 3.633102 0.02 -0.341119 0.012498 3.870095 0.014 -0.349868 0.008442 3.876473 0.01 -0.170751 -0.334684 0.015628 3.865034 0.017
79
+ C C35 1 0.46261595 0.26079189 0.93187105 1 -0.306415 0.019015 3.63308 0.02 -0.3411 0.012499 3.870105 0.014 -0.349859 0.008444 3.876497 0.01 -0.170729 -0.334667 0.015629 3.865049 0.017
80
+ C C36 1 0.91617610 0.26425226 0.44586456 1 0.710445 -0.007308 3.785276 -0.009 0.672736 0.001999 4.087132 0.0 0.714495 0.000497 4.08066 0.0 0.216022 0.644329 0.003592 4.091483 0.0
81
+ C C37 1 0.58382851 0.73574496 0.94586362 1 0.710544 -0.007311 3.785446 -0.009 0.672835 0.002001 4.087294 0.0 0.714595 0.000497 4.08082 0.0 0.216042 0.644425 0.003592 4.091643 0.0
82
+ C C38 1 0.08382191 0.73575616 0.55413532 1 0.710541 -0.007309 3.785261 -0.009 0.67277 0.002 4.087196 0.0 0.714531 0.000497 4.080718 0.0 0.216039 0.644358 0.003592 4.091549 0.0
83
+ C C39 1 0.41617281 0.26425196 0.05413462 1 0.71049 -0.007305 3.785394 -0.009 0.672728 0.002001 4.08732 0.0 0.714491 0.000497 4.080847 0.0 0.215991 0.644318 0.003593 4.091664 0.0
84
+ C C40 1 0.15181945 0.18601061 0.59510835 1 0.104486 0.001331 3.563406 0.001 0.043177 0.00157 3.819585 0.002 0.048876 0.000943 3.828788 0.001 -0.070418 0.039637 0.002104 3.812732 0.002
85
+ C C41 1 0.34817554 0.81398977 0.09510866 1 0.104458 0.001335 3.563466 0.001 0.043142 0.00157 3.819635 0.002 0.048833 0.000943 3.828834 0.001 -0.070481 0.039594 0.002104 3.8128 0.002
86
+ C C42 1 0.84818233 0.81399143 0.40489154 1 0.104366 0.001334 3.563666 0.001 0.043097 0.001571 3.81978 0.002 0.048779 0.000943 3.828992 0.001 -0.070488 0.039568 0.002104 3.81294 0.002
87
+ C C43 1 0.65182033 0.18601095 0.90489040 1 0.104539 0.001332 3.563371 0.001 0.043234 0.00157 3.819547 0.002 0.048933 0.000943 3.828748 0.001 -0.070445 0.039678 0.002104 3.812725 0.002
88
+ N N44 1 0.32722771 0.28938918 0.55169855 1 -0.48158 0.002037 3.202779 0.002 -0.42791 0.00231 3.395467 0.002 -0.441163 0.001634 3.391325 0.002 -0.611648 -0.418669 0.002841 3.398396 0.003
89
+ N N45 1 0.17277082 0.71061256 0.05169625 1 -0.48151 0.00204 3.203043 0.002 -0.427814 0.00231 3.395721 0.002 -0.441045 0.001634 3.391616 0.002 -0.611641 -0.418575 0.00284 3.398647 0.003
90
+ N N46 1 0.67277686 0.71061160 0.44830216 1 -0.481492 0.00203 3.202852 0.002 -0.427868 0.00231 3.395407 0.002 -0.44111 0.001634 3.391313 0.002 -0.611606 -0.418646 0.00284 3.398305 0.003
91
+ N N47 1 0.82722638 0.28938688 0.94830282 1 -0.481689 0.002037 3.203029 0.002 -0.427991 0.002311 3.395615 0.002 -0.441222 0.001635 3.391506 0.002 -0.611684 -0.418754 0.00284 3.398542 0.003
92
+ Cl Cl48 1 0.85501996 0.47592109 0.19611740 1 -0.553766 0.083882 1.057264 0.104 -0.54207 0.05605 1.351455 0.074 -0.574269 0.040237 1.320806 0.06 -0.278528 -0.523213 0.066514 1.372963 0.082
93
+ Cl Cl49 1 0.64497905 0.52407770 0.69611543 1 -0.553769 0.083891 1.057272 0.104 -0.54208 0.056055 1.351466 0.074 -0.574285 0.040238 1.320822 0.06 -0.278521 -0.523223 0.066517 1.372982 0.082
94
+ Cl Cl50 1 0.14498014 0.52407838 0.80388166 1 -0.553761 0.083879 1.057268 0.104 -0.542079 0.05605 1.351483 0.074 -0.574279 0.040237 1.320834 0.06 -0.278526 -0.52322 0.066514 1.372993 0.082
95
+ Cl Cl51 1 0.35501936 0.47591920 0.30388446 1 -0.553747 0.08389 1.057235 0.104 -0.542064 0.056054 1.351456 0.074 -0.574269 0.040238 1.320816 0.06 -0.27852 -0.523207 0.066517 1.37297 0.082
96
+ Cl Cl52 1 0.95812208 0.03047784 0.15666332 1 -0.52354 0.11386 0.961246 0.139 -0.531636 0.069346 1.255792 0.092 -0.566286 0.049941 1.22903 0.073 -0.288169 -0.512607 0.081026 1.275296 0.1
97
+ Cl Cl53 1 0.54187886 0.96952101 0.65666498 1 -0.523549 0.113852 0.96123 0.139 -0.531635 0.069344 1.255777 0.092 -0.56628 0.04994 1.229012 0.073 -0.28817 -0.512604 0.081023 1.275288 0.1
98
+ Cl Cl54 1 0.04187645 0.96952034 0.84333740 1 -0.523526 0.11386 0.961259 0.139 -0.53161 0.069346 1.255792 0.092 -0.56626 0.049941 1.229028 0.073 -0.288157 -0.512584 0.081027 1.275299 0.1
99
+ Cl Cl55 1 0.45812257 0.03047718 0.34333656 1 -0.523553 0.113854 0.96125 0.139 -0.531635 0.069343 1.255787 0.092 -0.566281 0.04994 1.229024 0.073 -0.288176 -0.512606 0.081021 1.275295 0.1
100
+ O O56 1 0.04521174 0.21459847 0.38158546 1 -0.618098 0.059944 2.20014 0.083 -0.58087 0.042964 2.487694 0.064 -0.6291 0.031889 2.483557 0.052 -0.321175 -0.550117 0.050462 2.491422 0.071
101
+ O O57 1 0.45477779 0.78539509 0.88158392 1 -0.618112 0.059957 2.199954 0.083 -0.580932 0.042969 2.487569 0.064 -0.629163 0.031892 2.483421 0.052 -0.321202 -0.550176 0.05047 2.491295 0.071
102
+ O O58 1 0.95478546 0.78540098 0.61841443 1 -0.617978 0.059935 2.200257 0.083 -0.580741 0.042959 2.487855 0.064 -0.62897 0.031885 2.483713 0.052 -0.321129 -0.54999 0.050457 2.491585 0.071
103
+ O O59 1 0.54522486 0.21460055 0.11841597 1 -0.618094 0.059961 2.199874 0.083 -0.580855 0.042973 2.487476 0.064 -0.629087 0.031895 2.48333 0.052 -0.321193 -0.550097 0.050475 2.491198 0.071
104
+ O O60 1 0.75108483 0.31373705 0.41845406 1 -0.603348 0.085386 2.098295 0.116 -0.57678 0.057465 2.386567 0.084 -0.623995 0.042225 2.37955 0.067 -0.328458 -0.546861 0.066888 2.391932 0.093
105
+ O O61 1 0.74890764 0.68626652 0.91845085 1 -0.603365 0.085366 2.098623 0.116 -0.576784 0.057457 2.3869 0.084 -0.623999 0.042219 2.379881 0.067 -0.32844 -0.546868 0.06688 2.392266 0.093
106
+ O O62 1 0.24892043 0.68627142 0.58154830 1 -0.603495 0.085397 2.098163 0.116 -0.576893 0.057471 2.386462 0.084 -0.624111 0.042229 2.379442 0.067 -0.328481 -0.546973 0.066897 2.39183 0.093
107
+ O O63 1 0.25109211 0.31372910 0.08154986 1 -0.603376 0.085361 2.098613 0.116 -0.576756 0.057455 2.386878 0.084 -0.623969 0.042217 2.379856 0.067 -0.328399 -0.54684 0.066879 2.392243 0.093
qmof_database/relaxed_structures/qmof-6abc890.cif ADDED
@@ -0,0 +1,184 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH6(C3N2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.84006736
5
+ _cell_length_b 10.86250703
6
+ _cell_length_c 14.71950000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH6(C3N2)2
12
+ _chemical_formula_sum 'Cd8 H48 C48 N32'
13
+ _cell_volume 1573.33498494
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.19833909 0.96695634 0.88996637 1 0 0.970635 0 1.851271 0 0 0.759275 0 2.284781 0 0 0.805724 0 2.24933 0 1.138382 0 0.795343 0.726475 0 2.30777 0
50
+ Cd Cd1 1 0.80166118 0.53304269 0.38996705 1 0 0.970634 0 1.85121 0 0 0.759283 0 2.284704 0 0 0.805733 0 2.249253 0 1.13838 0 0.795347 0.726483 0 2.30769 0
51
+ Cd Cd2 1 0.30166155 0.46695574 0.11003363 1 0 0.970655 0 1.851227 0 0 0.759296 0 2.284735 0 0 0.805745 0 2.249282 0 1.138384 0 0.795345 0.726493 0 2.307726 0
52
+ Cd Cd3 1 0.69833973 0.03304118 0.61003295 1 0 0.97064 0 1.851216 0 0 0.759279 0 2.284722 0 0 0.805726 0 2.249276 0 1.138372 0 0.79535 0.72648 0 2.307705 0
53
+ Cd Cd4 1 0.80166016 0.03304394 0.11003431 1 0 0.970629 0 1.851246 0 0 0.75928 0 2.284739 0 0 0.805732 0 2.249285 0 1.138356 0 0.795332 0.726477 0 2.307732 0
54
+ Cd Cd5 1 0.19834011 0.46695850 0.61003295 1 0 0.970669 0 1.851174 0 0 0.759303 0 2.284688 0 0 0.805753 0 2.249239 0 1.138368 0 0.795356 0.726507 0 2.307671 0
55
+ Cd Cd6 1 0.69833872 0.53304361 0.88996637 1 0 0.970636 0 1.851232 0 0 0.759277 0 2.28474 0 0 0.805728 0 2.249288 0 1.138351 0 0.795337 0.726475 0 2.307731 0
56
+ Cd Cd7 1 0.30165850 0.96695818 0.38996841 1 0 0.970641 0 1.851203 0 0 0.75926 0 2.284744 0 0 0.805709 0 2.249295 0 1.138365 0 0.795344 0.726463 0 2.307727 0
57
+ H H8 1 0.46742668 0.10352306 0.76936513 1 0 0.059683 0 0.96497 0 0 0.070949 0 1.032338 0 0 0.072368 0 1.030604 0 0.141595 0 0.116305 0.06981 0 1.033763 0
58
+ H H9 1 0.53257257 0.39647569 0.26936581 1 0 0.05968 0 0.964943 0 0 0.070924 0 1.032343 0 0 0.072341 0 1.030609 0 0.141558 0 0.116286 0.069785 0 1.033768 0
59
+ H H10 1 0.03257193 0.60352366 0.23063487 1 0 0.059668 0 0.964971 0 0 0.070934 0 1.032343 0 0 0.072352 0 1.030609 0 0.102827 0 0.116302 0.069795 0 1.033767 0
60
+ H H11 1 0.96742630 0.89647629 0.73063419 1 0 0.0597 0 0.964904 0 0 0.070947 0 1.032298 0 0 0.072366 0 1.030563 0 0.141572 0 0.116305 0.069808 0 1.033724 0
61
+ H H12 1 0.53257359 0.89647353 0.23063351 1 0 0.059662 0 0.964915 0 0 0.070921 0 1.032299 0 0 0.07234 0 1.030565 0 0.141534 0 0.116291 0.069782 0 1.033725 0
62
+ H H13 1 0.46742769 0.60352550 0.73063487 1 0 0.059692 0 0.964918 0 0 0.070945 0 1.032304 0 0 0.072364 0 1.03057 0 0.141571 0 0.116302 0.069806 0 1.033728 0
63
+ H H14 1 0.96742732 0.39647661 0.76936513 1 0 0.05967 0 0.964981 0 0 0.070935 0 1.032351 0 0 0.072354 0 1.030616 0 0.141588 0 0.1163 0.069796 0 1.033776 0
64
+ H H15 1 0.03257295 0.10352582 0.26936513 1 0 0.059682 0 0.964925 0 0 0.07094 0 1.032309 0 0 0.072359 0 1.030574 0 0.141564 0 0.116304 0.069801 0 1.033733 0
65
+ H H16 1 0.46566246 0.79656933 0.59443323 1 0 0.086277 0 0.989155 0 0 0.097695 0 1.050963 0 0 0.099503 0 1.050884 0 0.076432 0 0.104665 0.096449 0 1.051043 0
66
+ H H17 1 0.53433984 0.70342877 0.09443323 1 0 0.086183 0 0.989164 0 0 0.097638 0 1.05095 0 0 0.099446 0 1.050871 0 0.076468 0 0.104641 0.096391 0 1.051032 0
67
+ H H18 1 0.03433818 0.29656874 0.40556744 1 0 0.086235 0 0.98918 0 0 0.097654 0 1.050994 0 0 0.099461 0 1.050917 0 0.07643 0 0.104642 0.096407 0 1.051074 0
68
+ H H19 1 0.96566107 0.20342910 0.90556677 1 0 0.086203 0 0.989143 0 0 0.09766 0 1.050922 0 0 0.099468 0 1.050843 0 0.076457 0 0.104648 0.096413 0 1.051005 0
69
+ H H20 1 0.53433069 0.20342634 0.40556677 1 0 0.086204 0 0.989201 0 0 0.097699 0 1.05093 0 0 0.099492 0 1.050868 0 0.076391 0 0.104686 0.096452 0 1.051012 0
70
+ H H21 1 0.46566145 0.29657150 0.90556677 1 0 0.086233 0 0.989138 0 0 0.097676 0 1.05093 0 0 0.099485 0 1.050851 0 0.076459 0 0.104657 0.09643 0 1.051011 0
71
+ H H22 1 0.96566209 0.70343061 0.59443459 1 0 0.086255 0 0.989188 0 0 0.097675 0 1.050997 0 0 0.099483 0 1.050919 0 0.07638 0 0.104656 0.096429 0 1.051077 0
72
+ H H23 1 0.03433920 0.79657118 0.09443459 1 0 0.086195 0 0.989134 0 0 0.097622 0 1.05095 0 0 0.09943 0 1.050871 0 0.076485 0 0.104626 0.096375 0 1.051032 0
73
+ H H24 1 0.26055005 0.77010859 0.72264207 1 0 0.087602 0 0.969641 0 0 0.098666 0 1.032955 0 0 0.10087 0 1.032176 0 0.085613 0 0.106122 0.096997 0 1.033738 0
74
+ H H25 1 0.73945124 0.72989044 0.22264343 1 0 0.087609 0 0.969586 0 0 0.098682 0 1.032893 0 0 0.100888 0 1.032112 0 0.085643 0 0.106142 0.097013 0 1.033676 0
75
+ H H26 1 0.23945161 0.27010892 0.27735861 1 0 0.087639 0 0.969618 0 0 0.098705 0 1.032925 0 0 0.10091 0 1.032146 0 0.085612 0 0.106135 0.097037 0 1.033709 0
76
+ H H27 1 0.76054866 0.22989076 0.77735725 1 0 0.087603 0 0.969587 0 0 0.098676 0 1.032896 0 0 0.100882 0 1.032116 0 0.085635 0 0.10613 0.097008 0 1.033679 0
77
+ H H28 1 0.73944616 0.22989168 0.27735996 1 0 0.087635 0 0.969626 0 0 0.098712 0 1.03292 0 0 0.100918 0 1.03214 0 0.085678 0 0.106124 0.097044 0 1.033703 0
78
+ H H29 1 0.26054903 0.27010984 0.77735725 1 0 0.087607 0 0.969598 0 0 0.098682 0 1.032901 0 0 0.100887 0 1.032121 0 0.085641 0 0.106138 0.097014 0 1.033685 0
79
+ H H30 1 0.76054967 0.72989136 0.72264207 1 0 0.087596 0 0.969652 0 0 0.098658 0 1.032968 0 0 0.100863 0 1.032188 0 0.08561 0 0.106117 0.09699 0 1.033751 0
80
+ H H31 1 0.23945161 0.77011043 0.22264343 1 0 0.087637 0 0.969596 0 0 0.098699 0 1.032908 0 0 0.100904 0 1.032128 0 0.085642 0 0.106135 0.09703 0 1.033692 0
81
+ H H32 1 0.33161460 0.76220710 0.03879344 1 0 0.059153 0 0.969746 0 0 0.07159 0 1.036281 0 0 0.07299 0 1.034524 0 0.089892 0 0.117219 0.070315 0 1.038133 0
82
+ H H33 1 0.66838668 0.73779285 0.53879276 1 0 0.059203 0 0.969728 0 0 0.07161 0 1.036286 0 0 0.073009 0 1.034529 0 0.089903 0 0.117219 0.070334 0 1.038139 0
83
+ H H34 1 0.16838503 0.26220650 0.96120724 1 0 0.059216 0 0.96968 0 0 0.071619 0 1.03625 0 0 0.073019 0 1.034492 0 0.089908 0 0.117233 0.070344 0 1.038101 0
84
+ H H35 1 0.83161423 0.23779041 0.46120656 1 0 0.05919 0 0.969731 0 0 0.071596 0 1.036291 0 0 0.072996 0 1.034535 0 0.08987 0 0.117219 0.07032 0 1.038144 0
85
+ H H36 1 0.66838465 0.23779225 0.96120656 1 0 0.059198 0 0.969696 0 0 0.071602 0 1.036264 0 0 0.073001 0 1.034508 0 0.089887 0 0.117222 0.070326 0 1.038116 0
86
+ H H37 1 0.33161460 0.26220835 0.46120792 1 0 0.059208 0 0.969696 0 0 0.071596 0 1.036291 0 0 0.072995 0 1.034534 0 0.089884 0 0.117223 0.070321 0 1.038143 0
87
+ H H38 1 0.83161423 0.73779377 0.03879276 1 0 0.05919 0 0.969731 0 0 0.071596 0 1.036298 0 0 0.072995 0 1.034541 0 0.089899 0 0.11722 0.07032 0 1.03815 0
88
+ H H39 1 0.16838604 0.76220894 0.53879344 1 0 0.059212 0 0.969708 0 0 0.071617 0 1.036264 0 0 0.073017 0 1.034507 0 0.089881 0 0.117224 0.070341 0 1.038117 0
89
+ H H40 1 0.08274029 0.48201764 0.93149835 1 0 0.081362 0 0.983057 0 0 0.092279 0 1.047984 0 0 0.094069 0 1.047741 0 0.113244 0 0.104064 0.090751 0 1.048649 0
90
+ H H41 1 0.91725896 0.01798204 0.43149631 1 0 0.081359 0 0.983001 0 0 0.092269 0 1.047927 0 0 0.094065 0 1.047686 0 0.113253 0 0.104039 0.090741 0 1.048592 0
91
+ H H42 1 0.41726036 0.98201824 0.06850165 1 0 0.081351 0 0.983063 0 0 0.092265 0 1.047995 0 0 0.094055 0 1.047752 0 0.113245 0 0.104062 0.090737 0 1.048659 0
92
+ H H43 1 0.58274296 0.51797987 0.56850369 1 0 0.081392 0 0.983019 0 0 0.092264 0 1.047992 0 0 0.094061 0 1.047752 0 0.113299 0 0.104029 0.090736 0 1.048656 0
93
+ H H44 1 0.91725998 0.51798171 0.06850165 1 0 0.081373 0 0.983039 0 0 0.092286 0 1.047964 0 0 0.094079 0 1.04772 0 0.113227 0 0.10406 0.090758 0 1.048629 0
94
+ H H45 1 0.08274232 0.98202100 0.56850301 1 0 0.081398 0 0.983007 0 0 0.092279 0 1.047964 0 0 0.094075 0 1.047723 0 0.113316 0 0.104059 0.090751 0 1.048628 0
95
+ H H46 1 0.58273991 0.01798112 0.93149835 1 0 0.08134 0 0.983053 0 0 0.092254 0 1.04799 0 0 0.094048 0 1.047737 0 0.113259 0 0.104059 0.090726 0 1.048655 0
96
+ H H47 1 0.41725934 0.48201948 0.43149631 1 0 0.081364 0 0.98303 0 0 0.092278 0 1.047943 0 0 0.094074 0 1.047702 0 0.113243 0 0.104043 0.09075 0 1.048608 0
97
+ H H48 1 0.03177112 0.69953096 0.83962635 1 0 0.090765 0 0.992435 0 0 0.099046 0 1.059357 0 0 0.100739 0 1.059991 0 0.101064 0 0.104415 0.097756 0 1.059122 0
98
+ H H49 1 0.96822914 0.80046807 0.33962295 1 0 0.090779 0 0.992368 0 0 0.099054 0 1.059302 0 0 0.100746 0 1.059939 0 0.101034 0 0.104437 0.097764 0 1.059066 0
99
+ H H50 1 0.46822952 0.19953037 0.16037365 1 0 0.090799 0 0.992424 0 0 0.099066 0 1.059352 0 0 0.100759 0 1.059986 0 0.101047 0 0.104426 0.097777 0 1.059116 0
100
+ H H51 1 0.53177177 0.30046747 0.66037705 1 0 0.090742 0 0.992369 0 0 0.099017 0 1.059316 0 0 0.100709 0 1.059954 0 0.10105 0 0.104427 0.097727 0 1.059082 0
101
+ H H52 1 0.96823118 0.30046931 0.16037365 1 0 0.09079 0 0.992417 0 0 0.099062 0 1.059341 0 0 0.100755 0 1.059975 0 0.101044 0 0.104427 0.097773 0 1.059105 0
102
+ H H53 1 0.03177214 0.19953313 0.66037705 1 0 0.090772 0 0.992368 0 0 0.099043 0 1.059314 0 0 0.100735 0 1.059951 0 0.10105 0 0.10443 0.097753 0 1.059079 0
103
+ H H54 1 0.53177075 0.80046899 0.83962567 1 0 0.090763 0 0.992448 0 0 0.099023 0 1.059389 0 0 0.100716 0 1.060023 0 0.101037 0 0.104406 0.097733 0 1.059154 0
104
+ H H55 1 0.46822749 0.69953280 0.33962363 1 0 0.090778 0 0.992396 0 0 0.099033 0 1.059358 0 0 0.100725 0 1.059994 0 0.101071 0 0.10442 0.097742 0 1.059124 0
105
+ C C56 1 0.43941061 0.01574222 0.73940215 1 0 0.201687 0 3.783822 0 0 0.150619 0 4.041986 0 0 0.164091 0 4.058395 0 0.914223 0 0.10972 0.141877 0 4.030324 0
106
+ C C57 1 0.56058966 0.48425561 0.23940351 1 0 0.201723 0 3.783707 0 0 0.15067 0 4.041874 0 0 0.164145 0 4.058277 0 0.914244 0 0.109742 0.141928 0 4.030211 0
107
+ C C58 1 0.06058800 0.51574282 0.26059785 1 0 0.201735 0 3.783818 0 0 0.150664 0 4.041984 0 0 0.164136 0 4.058395 0 0.952962 0 0.109734 0.141922 0 4.030322 0
108
+ C C59 1 0.93941024 0.98425621 0.76059717 1 0 0.201736 0 3.783669 0 0 0.150685 0 4.041835 0 0 0.164161 0 4.058236 0 0.914194 0 0.109732 0.141943 0 4.030174 0
109
+ C C60 1 0.56058661 0.98425437 0.26059785 1 0 0.201815 0 3.783618 0 0 0.150757 0 4.041768 0 0 0.164226 0 4.05818 0 0.914165 0 0.109783 0.142016 0 4.030106 0
110
+ C C61 1 0.43941061 0.51574466 0.76059717 1 0 0.201761 0 3.783632 0 0 0.15071 0 4.04179 0 0 0.164183 0 4.058194 0 0.914172 0 0.109752 0.141969 0 4.030127 0
111
+ C C62 1 0.93941024 0.48425745 0.73940215 1 0 0.201709 0 3.783773 0 0 0.150645 0 4.041935 0 0 0.164117 0 4.058346 0 0.914227 0 0.10974 0.141904 0 4.030272 0
112
+ C C63 1 0.06059003 0.01574498 0.23940283 1 0 0.201733 0 3.783641 0 0 0.150673 0 4.041809 0 0 0.164146 0 4.058215 0 0.914167 0 0.109726 0.141932 0 4.030146 0
113
+ C C64 1 0.43753664 0.85578218 0.65068243 1 0 -0.044023 0 3.822597 0 0 -0.075219 0 4.082613 0 0 -0.073894 0 4.104646 0 0.325179 0 -0.031047 -0.076022 0 4.067529 0
114
+ C C65 1 0.56246566 0.64421500 0.15068311 1 0 -0.04386 0 3.822593 0 0 -0.075088 0 4.082599 0 0 -0.073762 0 4.104633 0 0.325073 0 -0.031001 -0.07589 0 4.067515 0
115
+ C C66 1 0.06246400 0.35578251 0.34931757 1 0 -0.043946 0 3.822604 0 0 -0.07514 0 4.082613 0 0 -0.073815 0 4.104648 0 0.325211 0 -0.031028 -0.075943 0 4.06753 0
116
+ C C67 1 0.93753423 0.14421625 0.84931689 1 0 -0.043891 0 3.822569 0 0 -0.075118 0 4.082579 0 0 -0.073793 0 4.104614 0 0.325194 0 -0.03102 -0.075921 0 4.067495 0
117
+ C C68 1 0.56246058 0.14421533 0.34931757 1 0 -0.043979 0 3.822519 0 0 -0.075246 0 4.082542 0 0 -0.073907 0 4.104585 0 0.325063 0 -0.031075 -0.076048 0 4.067459 0
118
+ C C69 1 0.43753461 0.35578435 0.84931757 1 0 -0.043924 0 3.82256 0 0 -0.075142 0 4.082576 0 0 -0.073818 0 4.104611 0 0.325194 0 -0.031027 -0.075945 0 4.067492 0
119
+ C C70 1 0.93753627 0.64421869 0.65068311 1 0 -0.044024 0 3.822645 0 0 -0.075224 0 4.082655 0 0 -0.073898 0 4.104688 0 0.325237 0 -0.031057 -0.076026 0 4.067572 0
120
+ C C71 1 0.06246604 0.85578495 0.15068379 1 0 -0.043871 0 3.822611 0 0 -0.075069 0 4.082599 0 0 -0.073743 0 4.104633 0 0.325086 0 -0.030995 -0.075872 0 4.067515 0
121
+ C C72 1 0.33408613 0.84357046 0.71339651 1 0 -0.040166 0 3.817196 0 0 -0.070833 0 4.077278 0 0 -0.069601 0 4.0991 0 0.348877 0 -0.029397 -0.071831 0 4.062829 0
122
+ C C73 1 0.66591312 0.65642673 0.21339584 1 0 -0.040129 0 3.81716 0 0 -0.0708 0 4.077252 0 0 -0.06957 0 4.099074 0 0.349019 0 -0.029364 -0.071798 0 4.062801 0
123
+ C C74 1 0.16591553 0.34357170 0.28660349 1 0 -0.040255 0 3.817251 0 0 -0.070927 0 4.077343 0 0 -0.069695 0 4.099164 0 0.348865 0 -0.029421 -0.071923 0 4.062893 0
124
+ C C75 1 0.83408575 0.15642706 0.78660416 1 0 -0.040162 0 3.81717 0 0 -0.070836 0 4.077274 0 0 -0.069605 0 4.099097 0 0.348876 0 -0.029387 -0.071834 0 4.062825 0
125
+ C C76 1 0.66591414 0.15642798 0.28660145 1 0 -0.04023 0 3.817155 0 0 -0.070911 0 4.077258 0 0 -0.069678 0 4.099076 0 0.349008 0 -0.02941 -0.071909 0 4.062809 0
126
+ C C77 1 0.33408613 0.34357262 0.78660416 1 0 -0.040165 0 3.817183 0 0 -0.070838 0 4.077279 0 0 -0.069606 0 4.099101 0 0.348878 0 -0.029399 -0.071836 0 4.06283 0
127
+ C C78 1 0.83408575 0.65642949 0.71339651 1 0 -0.040161 0 3.817296 0 0 -0.070826 0 4.077378 0 0 -0.069592 0 4.0992 0 0.348863 0 -0.029381 -0.071823 0 4.062928 0
128
+ C C79 1 0.16591451 0.84357322 0.21339651 1 0 -0.040204 0 3.817236 0 0 -0.070866 0 4.07732 0 0 -0.069634 0 4.099141 0 0.348999 0 -0.029385 -0.071864 0 4.062871 0
129
+ C C80 1 0.25762933 0.71497123 0.99672000 1 0 0.189376 0 3.808422 0 0 0.136835 0 4.067637 0 0 0.149965 0 4.0851 0 0.980509 0 0.106517 0.128022 0 4.055768 0
130
+ C C81 1 0.74237093 0.78502780 0.49671932 1 0 0.189301 0 3.808459 0 0 0.136792 0 4.06766 0 0 0.149924 0 4.085121 0 0.980417 0 0.106481 0.127978 0 4.055794 0
131
+ C C82 1 0.24237131 0.21497155 0.00328000 1 0 0.189325 0 3.8084 0 0 0.136811 0 4.067613 0 0 0.14994 0 4.085076 0 0.980418 0 0.106473 0.127998 0 4.055746 0
132
+ C C83 1 0.75763099 0.28502628 0.50328068 1 0 0.189312 0 3.808417 0 0 0.136797 0 4.067642 0 0 0.149929 0 4.085101 0 0.980398 0 0.106479 0.127984 0 4.055775 0
133
+ C C84 1 0.74237093 0.28502812 0.00328000 1 0 0.18934 0 3.8084 0 0 0.136826 0 4.067615 0 0 0.149956 0 4.085079 0 0.980516 0 0.106494 0.128013 0 4.055748 0
134
+ C C85 1 0.25763137 0.21497339 0.50328136 1 0 0.189266 0 3.80857 0 0 0.136758 0 4.067791 0 0 0.149891 0 4.085253 0 0.980377 0 0.106453 0.127945 0 4.055927 0
135
+ C C86 1 0.75762896 0.78502780 0.99672000 1 0 0.18934 0 3.808451 0 0 0.136826 0 4.067663 0 0 0.149954 0 4.085127 0 0.980406 0 0.106496 0.128012 0 4.055796 0
136
+ C C87 1 0.24237029 0.71497307 0.49671932 1 0 0.189296 0 3.808435 0 0 0.136793 0 4.067639 0 0 0.149923 0 4.0851 0 0.980407 0 0.106472 0.127979 0 4.055773 0
137
+ C C88 1 0.12737311 0.57236235 0.94039675 1 0 -0.025948 0 3.809232 0 0 -0.058219 0 4.067739 0 0 -0.056964 0 4.090641 0 0.318316 0 -0.027173 -0.058875 0 4.052524 0
138
+ C C89 1 0.87262817 0.92763300 0.44039743 1 0 -0.025937 0 3.809306 0 0 -0.058197 0 4.06781 0 0 -0.056951 0 4.09072 0 0.318325 0 -0.027126 -0.058855 0 4.052594 0
139
+ C C90 1 0.37262651 0.07236175 0.05960325 1 0 -0.025904 0 3.809212 0 0 -0.058174 0 4.067716 0 0 -0.05692 0 4.090619 0 0.318317 0 -0.027169 -0.05883 0 4.052499 0
140
+ C C91 1 0.62737375 0.42763425 0.55960257 1 0 -0.026063 0 3.80934 0 0 -0.0583 0 4.067834 0 0 -0.057059 0 4.090748 0 0.318452 0 -0.02716 -0.058959 0 4.05262 0
141
+ C C92 1 0.87262817 0.42763701 0.05960325 1 0 -0.025967 0 3.80928 0 0 -0.058235 0 4.067782 0 0 -0.056984 0 4.090688 0 0.318287 0 -0.027166 -0.058893 0 4.052568 0
142
+ C C93 1 0.12737413 0.07236727 0.55960189 1 0 -0.025963 0 3.809331 0 0 -0.058197 0 4.067823 0 0 -0.056952 0 4.090734 0 0.318463 0 -0.027148 -0.058855 0 4.052608 0
143
+ C C94 1 0.62737375 0.92763760 0.94039743 1 0 -0.025915 0 3.809185 0 0 -0.058186 0 4.067687 0 0 -0.05693 0 4.090591 0 0.318293 0 -0.027149 -0.058844 0 4.052472 0
144
+ C C95 1 0.37262855 0.57236603 0.44039675 1 0 -0.025905 0 3.809188 0 0 -0.05816 0 4.067678 0 0 -0.056915 0 4.090588 0 0.318358 0 -0.027092 -0.058819 0 4.052464 0
145
+ C C96 1 0.10231841 0.68065687 0.89456571 1 0 -0.030897 0 3.788084 0 0 -0.061927 0 4.046536 0 0 -0.060578 0 4.068779 0 0.340085 0 -0.028273 -0.062959 0 4.031342 0
146
+ C C97 1 0.89768186 0.81934492 0.39456571 1 0 -0.030825 0 3.788028 0 0 -0.061858 0 4.046497 0 0 -0.06051 0 4.068741 0 0.340059 0 -0.02824 -0.062891 0 4.031305 0
147
+ C C98 1 0.39768224 0.18065627 0.10543497 1 0 -0.030895 0 3.787967 0 0 -0.061913 0 4.046426 0 0 -0.060566 0 4.068667 0 0.340081 0 -0.028248 -0.062946 0 4.031231 0
148
+ C C99 1 0.60231905 0.31934249 0.60543361 1 0 -0.030741 0 3.788047 0 0 -0.061772 0 4.046502 0 0 -0.060424 0 4.068748 0 0.339983 0 -0.028233 -0.062806 0 4.031308 0
149
+ C C100 1 0.89768288 0.31934433 0.10543429 1 0 -0.030899 0 3.788046 0 0 -0.061923 0 4.046515 0 0 -0.060576 0 4.068758 0 0.340073 0 -0.028262 -0.062955 0 4.03132 0
150
+ C C101 1 0.10231841 0.18065719 0.60543361 1 0 -0.03084 0 3.788097 0 0 -0.061866 0 4.046551 0 0 -0.060518 0 4.068795 0 0.339972 0 -0.028244 -0.062899 0 4.031357 0
151
+ C C102 1 0.60231702 0.81934308 0.89456503 1 0 -0.030826 0 3.787911 0 0 -0.061831 0 4.046362 0 0 -0.060484 0 4.068605 0 0.340084 0 -0.028223 -0.062864 0 4.031167 0
152
+ C C103 1 0.39768020 0.68065779 0.39456367 1 0 -0.030901 0 3.788141 0 0 -0.061919 0 4.04661 0 0 -0.06057 0 4.068853 0 0.340019 0 -0.02828 -0.062952 0 4.031416 0
153
+ N N104 1 0.33604546 0.94561228 0.76937056 1 0 -0.42279 0 3.310354 0 0 -0.331971 0 3.588695 0 0 -0.354162 0 3.606906 0 -1.236018 0 -0.384508 -0.316623 0 3.575279 0
154
+ N N105 1 0.66395379 0.55438675 0.26937124 1 0 -0.422801 0 3.310381 0 0 -0.331981 0 3.588715 0 0 -0.354172 0 3.606925 0 -1.236048 0 -0.384508 -0.316633 0 3.575298 0
155
+ N N106 1 0.16395315 0.44561352 0.23062944 1 0 -0.422772 0 3.310387 0 0 -0.331948 0 3.588728 0 0 -0.354139 0 3.606938 0 -1.235983 0 -0.384475 -0.316601 0 3.575312 0
156
+ N N107 1 0.83604611 0.05438616 0.73062944 1 0 -0.422804 0 3.310404 0 0 -0.331988 0 3.588748 0 0 -0.354179 0 3.606957 0 -1.236043 0 -0.384495 -0.31664 0 3.575332 0
157
+ N N108 1 0.66395176 0.05438431 0.23062944 1 0 -0.422812 0 3.310375 0 0 -0.331993 0 3.588711 0 0 -0.354184 0 3.606922 0 -1.235942 0 -0.384478 -0.316645 0 3.575294 0
158
+ N N109 1 0.33604648 0.44561352 0.73062944 1 0 -0.422812 0 3.3104 0 0 -0.331996 0 3.588743 0 0 -0.354187 0 3.606951 0 -1.235991 0 -0.384495 -0.316649 0 3.575328 0
159
+ N N110 1 0.83604611 0.55438859 0.76937056 1 0 -0.422747 0 3.310364 0 0 -0.331929 0 3.588702 0 0 -0.354122 0 3.606915 0 -1.235988 0 -0.384492 -0.316581 0 3.575284 0
160
+ N N111 1 0.16395416 0.94561412 0.26937056 1 0 -0.422783 0 3.310428 0 0 -0.331966 0 3.588771 0 0 -0.354158 0 3.60698 0 -1.236042 0 -0.384486 -0.316619 0 3.575355 0
161
+ N N112 1 0.50399452 0.96532043 0.66769116 1 0 -0.420847 0 3.31276 0 0 -0.327769 0 3.592018 0 0 -0.349721 0 3.60871 0 -1.232498 0 -0.388263 -0.312203 0 3.579284 0
162
+ N N113 1 0.49600575 0.53467675 0.16769116 1 0 -0.420977 0 3.312684 0 0 -0.327902 0 3.59196 0 0 -0.349855 0 3.608652 0 -1.232573 0 -0.388327 -0.312337 0 3.579227 0
163
+ N N114 1 0.99600436 0.46532076 0.33230884 1 0 -0.420892 0 3.312762 0 0 -0.32782 0 3.592033 0 0 -0.349772 0 3.608724 0 -1.232535 0 -0.388294 -0.312255 0 3.579299 0
164
+ N N115 1 0.00399388 0.03467708 0.83230884 1 0 -0.420972 0 3.31267 0 0 -0.327898 0 3.591947 0 0 -0.34985 0 3.608639 0 -1.232507 0 -0.388314 -0.312332 0 3.579213 0
165
+ N N116 1 0.49600169 0.03467616 0.33230816 1 0 -0.420878 0 3.312635 0 0 -0.327798 0 3.591915 0 0 -0.349749 0 3.608602 0 -1.232458 0 -0.388304 -0.312233 0 3.57918 0
166
+ N N117 1 0.50399452 0.46532260 0.83230884 1 0 -0.420984 0 3.312656 0 0 -0.327911 0 3.591933 0 0 -0.349863 0 3.608625 0 -1.232513 0 -0.388332 -0.312345 0 3.579198 0
167
+ N N118 1 0.00399489 0.53468044 0.66769116 1 0 -0.420875 0 3.312663 0 0 -0.327798 0 3.591926 0 0 -0.349751 0 3.608616 0 -1.232502 0 -0.388277 -0.312233 0 3.579192 0
168
+ N N119 1 0.99600538 0.96532320 0.16769116 1 0 -0.420967 0 3.312697 0 0 -0.327896 0 3.591969 0 0 -0.34985 0 3.608662 0 -1.232512 0 -0.388317 -0.312331 0 3.579236 0
169
+ N N120 1 0.18537576 0.77069870 0.93098950 1 0 -0.419411 0 3.319449 0 0 -0.325897 0 3.596257 0 0 -0.347882 0 3.613347 0 -1.242066 0 -0.386899 -0.310285 0 3.583609 0
170
+ N N121 1 0.81462552 0.72930125 0.43098882 1 0 -0.419491 0 3.319325 0 0 -0.325981 0 3.596136 0 0 -0.347964 0 3.613222 0 -1.241978 0 -0.386928 -0.31037 0 3.58349 0
171
+ N N122 1 0.31462386 0.27069810 0.06901118 1 0 -0.419495 0 3.319379 0 0 -0.325982 0 3.596191 0 0 -0.347966 0 3.613277 0 -1.24197 0 -0.386939 -0.31037 0 3.583544 0
172
+ N N123 1 0.68537539 0.22929974 0.56901118 1 0 -0.419499 0 3.319485 0 0 -0.325991 0 3.596304 0 0 -0.347974 0 3.613389 0 -1.242038 0 -0.386919 -0.310379 0 3.583657 0
173
+ N N124 1 0.81462552 0.22930158 0.06900982 1 0 -0.419438 0 3.319379 0 0 -0.325925 0 3.596183 0 0 -0.347909 0 3.613271 0 -1.242049 0 -0.386916 -0.310311 0 3.583535 0
174
+ N N125 1 0.18537780 0.27069902 0.56901186 1 0 -0.4195 0 3.319559 0 0 -0.325992 0 3.596366 0 0 -0.347975 0 3.613452 0 -1.242032 0 -0.386957 -0.31038 0 3.583722 0
175
+ N N126 1 0.68537539 0.72930125 0.93098950 1 0 -0.419489 0 3.319401 0 0 -0.325977 0 3.596204 0 0 -0.347962 0 3.613294 0 -1.241974 0 -0.386935 -0.310364 0 3.583557 0
176
+ N N127 1 0.31462488 0.77069870 0.43098882 1 0 -0.419456 0 3.319517 0 0 -0.325941 0 3.596311 0 0 -0.347923 0 3.613396 0 -1.242013 0 -0.38691 -0.310328 0 3.583664 0
177
+ N N128 1 0.22564683 0.59487004 0.00550155 1 0 -0.42246 0 3.312135 0 0 -0.325117 0 3.587834 0 0 -0.347514 0 3.605077 0 -1.262785 0 -0.38881 -0.309648 0 3.575756 0
178
+ N N129 1 0.77435242 0.90513083 0.50550019 1 0 -0.422449 0 3.312184 0 0 -0.325097 0 3.587852 0 0 -0.347495 0 3.605099 0 -1.262811 0 -0.388831 -0.309629 0 3.575776 0
179
+ N N130 1 0.27435178 0.09486944 0.99449845 1 0 -0.422461 0 3.312126 0 0 -0.325115 0 3.587809 0 0 -0.347513 0 3.605053 0 -1.262795 0 -0.388793 -0.309647 0 3.575731 0
180
+ N N131 1 0.72564950 0.40512839 0.49449913 1 0 -0.422388 0 3.312136 0 0 -0.325035 0 3.58779 0 0 -0.34743 0 3.605038 0 -1.262763 0 -0.388792 -0.309566 0 3.575713 0
181
+ N N132 1 0.77435344 0.40513023 0.99449913 1 0 -0.42244 0 3.312139 0 0 -0.325093 0 3.587817 0 0 -0.34749 0 3.605063 0 -1.26277 0 -0.388786 -0.309624 0 3.57574 0
182
+ N N133 1 0.22564886 0.09487221 0.49449845 1 0 -0.422425 0 3.312214 0 0 -0.325071 0 3.58787 0 0 -0.347467 0 3.605116 0 -1.262795 0 -0.388793 -0.309602 0 3.575795 0
183
+ N N134 1 0.72564747 0.90512991 0.00550155 1 0 -0.422453 0 3.312127 0 0 -0.325111 0 3.587811 0 0 -0.347508 0 3.605056 0 -1.262788 0 -0.388808 -0.309642 0 3.575734 0
184
+ N N135 1 0.27435280 0.59487096 0.50550019 1 0 -0.42246 0 3.312079 0 0 -0.32511 0 3.587753 0 0 -0.347507 0 3.604999 0 -1.262761 0 -0.388825 -0.309642 0 3.575677 0
qmof_database/relaxed_structures/qmof-6b02bb3.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdNiH14(C5N4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.55246000
5
+ _cell_length_b 8.59186827
6
+ _cell_length_c 11.36288249
7
+ _cell_angle_alpha 75.06976913
8
+ _cell_angle_beta 75.04801230
9
+ _cell_angle_gamma 70.36014161
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdNiH14(C5N4)2
12
+ _chemical_formula_sum 'Cd2 Ni2 H28 C20 N16'
13
+ _cell_volume 746.23845763
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 0.16682526 0.34540732 0.72796010 1 0 1.059385 0 1.812165 0 0 0.875103 0 2.264609 0 0 0.91967 0 2.225502 0 0 0.774651 0.843827 0 2.291191 0
49
+ Cd Cd1 1 0.83317542 0.65459321 0.27203858 1 0 1.059384 0 1.8122 0 0 0.875102 0 2.264639 0 0 0.91967 0 2.225531 0 0 0.774647 0.843827 0 2.29122 0
50
+ Ni Ni2 1 0.99999573 0.00000128 0.50000124 1 0 0.123521 0 3.39194 0 0 0.142441 0 3.842732 0 0 0.149237 0 3.801855 0 0 0.393346 0.146294 0 3.865642 0
51
+ Ni Ni3 1 0.50000264 0.49999783 0.99999915 1 0 0.127979 0 3.393838 0 0 0.142079 0 3.855821 0 0 0.151301 0 3.809188 0 0 0.394164 0.144582 0 3.882004 0
52
+ H H4 1 0.21263061 0.51034534 0.47662748 1 0 0.328949 0 0.923475 0 0 0.3152 0 0.986249 0 0 0.320142 0 0.983979 0 0 0.281081 0.311658 0 0.987935 0
53
+ H H5 1 0.78736969 0.48965644 0.52337103 1 0 0.328948 0 0.923481 0 0 0.315196 0 0.986261 0 0 0.320139 0 0.98399 0 0 0.281082 0.311654 0 0.987948 0
54
+ H H6 1 0.40109109 0.37588148 0.49811267 1 0 0.334361 0 0.925916 0 0 0.318234 0 0.991748 0 0 0.325012 0 0.986279 0 0 0.277792 0.313396 0 0.995659 0
55
+ H H7 1 0.59890959 0.62411906 0.50188512 1 0 0.334361 0 0.925932 0 0 0.318231 0 0.991769 0 0 0.325009 0 0.986299 0 0 0.277802 0.313393 0 0.995682 0
56
+ H H8 1 0.33338190 0.56245966 0.54198854 1 0 0.330295 0 0.926626 0 0 0.317843 0 0.985342 0 0 0.323207 0 0.982662 0 0 0.280451 0.314032 0 0.987268 0
57
+ H H9 1 0.66661998 0.43754089 0.45800990 1 0 0.330252 0 0.926604 0 0 0.317797 0 0.985338 0 0 0.323161 0 0.98266 0 0 0.280436 0.313988 0 0.987262 0
58
+ H H10 1 0.32709967 0.98763755 0.76181164 1 0 0.286912 0 0.907195 0 0 0.280555 0 0.958794 0 0 0.285012 0 0.957045 0 0 0.292722 0.277444 0 0.959964 0
59
+ H H11 1 0.67289942 0.01236423 0.23818710 1 0 0.287056 0 0.907076 0 0 0.280651 0 0.958731 0 0 0.285108 0 0.956982 0 0 0.292762 0.277541 0 0.959899 0
60
+ H H12 1 0.42512132 0.06543288 0.62557729 1 0 0.291947 0 0.90632 0 0 0.281877 0 0.96516 0 0 0.286851 0 0.962619 0 0 0.28988 0.278369 0 0.966979 0
61
+ H H13 1 0.57487897 0.93456891 0.37442210 1 0 0.291942 0 0.906384 0 0 0.281916 0 0.965163 0 0 0.28689 0 0.962622 0 0 0.289887 0.278408 0 0.966984 0
62
+ H H14 1 0.94152497 0.20655900 0.93988085 1 0 0.329677 0 0.93677 0 0 0.317009 0 0.9969 0 0 0.322275 0 0.994356 0 0 0.276775 0.313284 0 0.998682 0
63
+ H H15 1 0.05847532 0.79344278 0.06011854 1 0 0.329701 0 0.936712 0 0 0.317027 0 0.996852 0 0 0.322295 0 0.994303 0 0 0.276784 0.313302 0 0.998636 0
64
+ H H16 1 0.05471195 0.29341378 0.98540064 1 0 0.321155 0 0.909464 0 0 0.31373 0 0.961736 0 0 0.318148 0 0.960193 0 0 0.284465 0.310549 0 0.962901 0
65
+ H H17 1 0.94528871 0.70658673 0.01460068 1 0 0.321159 0 0.909478 0 0 0.313731 0 0.96176 0 0 0.318148 0 0.960216 0 0 0.284473 0.310549 0 0.962925 0
66
+ H H18 1 0.13915334 0.10157892 0.95430453 1 0 0.333957 0 0.942289 0 0 0.314975 0 1.013453 0 0 0.322216 0 1.007435 0 0 0.273922 0.309845 0 1.017664 0
67
+ H H19 1 0.86084771 0.89842035 0.04569519 1 0 0.333944 0 0.942304 0 0 0.314962 0 1.013467 0 0 0.322202 0 1.00745 0 0 0.27393 0.309832 0 1.017677 0
68
+ H H20 1 0.85319900 0.99011152 0.80167862 1 0 0.113863 0 0.948854 0 0 0.124601 0 1.007474 0 0 0.127573 0 1.006926 0 0 0.108433 0.122468 0 1.008141 0
69
+ H H21 1 0.14679963 0.00988771 0.19832333 1 0 0.113768 0 0.948808 0 0 0.124517 0 1.00744 0 0 0.127486 0 1.00689 0 0 0.108405 0.122383 0 1.008105 0
70
+ H H22 1 0.48270927 0.06853818 0.86996032 1 0 0.084429 0 0.913647 0 0 0.102415 0 0.972874 0 0 0.102509 0 0.974004 0 0 0.112821 0.102323 0 0.972159 0
71
+ H H23 1 0.51728944 0.93146485 0.13003913 1 0 0.084452 0 0.913649 0 0 0.102441 0 0.972862 0 0 0.102539 0 0.973995 0 0 0.112845 0.102352 0 0.972145 0
72
+ H H24 1 0.58164716 0.16464996 0.72779225 1 0 0.077714 0 0.916047 0 0 0.096635 0 0.973445 0 0 0.096502 0 0.974721 0 0 0.110763 0.096754 0 0.972551 0
73
+ H H25 1 0.41835351 0.83535056 0.27220731 1 0 0.07774 0 0.916038 0 0 0.096647 0 0.973451 0 0 0.096518 0 0.97473 0 0 0.110762 0.096767 0 0.972557 0
74
+ H H26 1 0.52760721 0.75563539 0.72137471 1 0 0.108092 0 0.970597 0 0 0.113565 0 1.039287 0 0 0.117255 0 1.037751 0 0 0.105335 0.110948 0 1.040573 0
75
+ H H27 1 0.47239067 0.24436636 0.27862514 1 0 0.108114 0 0.970624 0 0 0.113599 0 1.039306 0 0 0.117288 0 1.037771 0 0 0.105356 0.110982 0 1.040591 0
76
+ H H28 1 0.08546270 0.72060474 0.78556880 1 0 0.077591 0 0.955002 0 0 0.084912 0 1.02003 0 0 0.0871 0 1.018737 0 0 0.112487 0.08338 0 1.02098 0
77
+ H H29 1 0.91453592 0.27939449 0.21443403 1 0 0.077577 0 0.955022 0 0 0.084888 0 1.020061 0 0 0.087075 0 1.01877 0 0 0.112479 0.083358 0 1.021009 0
78
+ H H30 1 0.76751111 0.49377264 0.72067388 1 0 0.069936 0 0.958312 0 0 0.077448 0 1.026234 0 0 0.08056 0 1.022641 0 0 0.112177 0.075132 0 1.029036 0
79
+ H H31 1 0.23248715 0.50622786 0.27932702 1 0 0.069942 0 0.958308 0 0 0.07745 0 1.026228 0 0 0.080563 0 1.022633 0 0 0.11218 0.075135 0 1.029027 0
80
+ C C32 1 0.21968459 0.88865332 0.52326815 1 0 0.045415 0 3.515076 0 0 0.022207 0 3.850432 0 0 0.027508 0 3.855931 0 0 0.006717 0.015896 0 3.847071 0
81
+ C C33 1 0.78031714 0.11133963 0.47673353 1 0 0.045514 0 3.515136 0 0 0.022326 0 3.850468 0 0 0.027636 0 3.855963 0 0 0.006816 0.016008 0 3.84711 0
82
+ C C34 1 0.38437056 0.46953252 0.89639530 1 0 0.08248 0 3.509251 0 0 0.0513 0 3.839986 0 0 0.060154 0 3.844108 0 0 0.013946 0.042988 0 3.836731 0
83
+ C C35 1 0.61563533 0.53046682 0.10360084 1 0 0.082428 0 3.509223 0 0 0.051237 0 3.839971 0 0 0.060091 0 3.844093 0 0 0.013935 0.042926 0 3.836715 0
84
+ C C36 1 0.00115198 0.16836445 0.57107712 1 0 0.093282 0 3.501499 0 0 0.060182 0 3.831278 0 0 0.070459 0 3.835718 0 0 0.017416 0.050937 0 3.827964 0
85
+ C C37 1 0.99884741 0.83163228 0.42892341 1 0 0.093284 0 3.501501 0 0 0.060185 0 3.83128 0 0 0.07046 0 3.835722 0 0 0.017405 0.050943 0 3.827962 0
86
+ C C38 1 0.82942305 0.88324594 0.78214559 1 0 -0.169776 0 3.721285 0 0 -0.190715 0 3.978498 0 0 -0.197539 0 3.995759 0 0 -0.083106 -0.186685 0 3.967567 0
87
+ C C39 1 0.17057761 0.11675457 0.21785661 1 0 -0.169683 0 3.721278 0 0 -0.19061 0 3.978532 0 0 -0.197428 0 3.995786 0 0 -0.083065 -0.186577 0 3.967597 0
88
+ C C40 1 0.52921291 0.05853356 0.77159448 1 0 0.027826 0 3.698602 0 0 -0.03474 0 3.96097 0 0 -0.0317 0 3.973544 0 0 -0.066627 -0.036784 0 3.952166 0
89
+ C C41 1 0.47078617 0.94146821 0.22840514 1 0 0.027806 0 3.698597 0 0 -0.034722 0 3.960974 0 0 -0.031702 0 3.973576 0 0 -0.066631 -0.036768 0 3.95217 0
90
+ C C42 1 0.64727607 0.75427126 0.73931336 1 0 -0.16925 0 3.715393 0 0 -0.188624 0 3.968207 0 0 -0.196627 0 3.988453 0 0 -0.086178 -0.183636 0 3.955055 0
91
+ C C43 1 0.35272264 0.24573176 0.26068697 1 0 -0.169295 0 3.71542 0 0 -0.188658 0 3.968247 0 0 -0.196663 0 3.988495 0 0 -0.086217 -0.183674 0 3.955109 0
92
+ C C44 1 0.95842307 0.73347795 0.77456002 1 0 0.11163 0 3.758962 0 0 0.08111 0 4.019545 0 0 0.088726 0 4.035118 0 0 0.038629 0.076038 0 4.009407 0
93
+ C C45 1 0.04157556 0.26652128 0.22544193 1 0 0.111634 0 3.758999 0 0 0.081115 0 4.019592 0 0 0.088733 0 4.035161 0 0 0.038655 0.076044 0 4.009447 0
94
+ C C46 1 0.66929448 0.89619690 0.76372025 1 0 0.128723 0 3.699117 0 0 0.14452 0 3.937307 0 0 0.149459 0 3.959542 0 0 0.013827 0.141383 0 3.922261 0
95
+ C C47 1 0.33070619 0.10380362 0.23628019 1 0 0.128759 0 3.699105 0 0 0.144481 0 3.937405 0 0 0.149426 0 3.959645 0 0 0.013826 0.141342 0 3.92236 0
96
+ C C48 1 0.78191108 0.60778610 0.73650561 1 0 0.127497 0 3.737163 0 0 0.095742 0 3.99773 0 0 0.103203 0 4.014161 0 0 0.042304 0.090651 0 3.987034 0
97
+ C C49 1 0.21808717 0.39221439 0.26349529 1 0 0.12743 0 3.737241 0 0 0.095694 0 3.997795 0 0 0.103154 0 4.014229 0 0 0.042275 0.090601 0 3.987098 0
98
+ C C50 1 0.36955209 0.72061388 0.99379409 1 0 0.046917 0 3.526691 0 0 0.02277 0 3.861734 0 0 0.028469 0 3.865413 0 0 0.008782 0.016143 0 3.859478 0
99
+ C C51 1 0.63045213 0.27938290 0.00620462 1 0 0.046824 0 3.526871 0 0 0.022658 0 3.861945 0 0 0.028372 0 3.865599 0 0 0.008743 0.016031 0 3.859688 0
100
+ N N52 1 0.29713118 0.46330266 0.53541020 1 0 -0.889996 0 2.888256 0 0 -0.842179 0 3.094485 0 0 -0.863677 0 3.083707 0 0 -0.782486 -0.826929 0 3.101805 0
101
+ N N53 1 0.70286949 0.53669786 0.46458935 1 0 -0.889952 0 2.88824 0 0 -0.842123 0 3.094454 0 0 -0.863622 0 3.083679 0 0 -0.782472 -0.826874 0 3.101773 0
102
+ N N54 1 0.38463099 0.07908824 0.71635003 1 0 -0.634532 0 3.101476 0 0 -0.585258 0 3.346071 0 0 -0.603395 0 3.346957 0 0 -0.62599 -0.572358 0 3.345034 0
103
+ N N55 1 0.61536772 0.92091478 0.28364942 1 0 -0.634716 0 3.101514 0 0 -0.585446 0 3.346137 0 0 -0.603578 0 3.347027 0 0 -0.626047 -0.572544 0 3.3451 0
104
+ N N56 1 0.00100233 0.27364405 0.61980532 1 0 -0.475904 0 2.924495 0 0 -0.40485 0 3.201867 0 0 -0.424157 0 3.212157 0 0 -0.37646 -0.391116 0 3.195066 0
105
+ N N57 1 0.99899788 0.72635394 0.38019568 1 0 -0.475895 0 2.924559 0 0 -0.404841 0 3.201933 0 0 -0.424149 0 3.212225 0 0 -0.376435 -0.391109 0 3.195128 0
106
+ N N58 1 0.06028511 0.21904517 0.92651852 1 0 -0.892692 0 2.895762 0 0 -0.847922 0 3.104487 0 0 -0.869286 0 3.093534 0 0 -0.786065 -0.832582 0 3.111816 0
107
+ N N59 1 0.93971639 0.78095663 0.07348063 1 0 -0.892719 0 2.895752 0 0 -0.847953 0 3.104467 0 0 -0.869316 0 3.093512 0 0 -0.786095 -0.832612 0 3.111799 0
108
+ N N60 1 0.31265857 0.44907924 0.82909841 1 0 -0.459321 0 2.945596 0 0 -0.38889 0 3.226165 0 0 -0.407978 0 3.238055 0 0 -0.372566 -0.375212 0 3.218214 0
109
+ N N61 1 0.68734648 0.55091881 0.17089990 1 0 -0.459256 0 2.945605 0 0 -0.38881 0 3.226161 0 0 -0.407899 0 3.238052 0 0 -0.372552 -0.375134 0 3.218208 0
110
+ N N62 1 0.35956264 0.81697248 0.53692316 1 0 -0.452919 0 2.781384 0 0 -0.403482 0 3.028777 0 0 -0.417511 0 3.04185 0 0 -0.360486 -0.393244 0 3.020344 0
111
+ N N63 1 0.64043156 0.18302547 0.46307548 1 0 -0.453033 0 2.781358 0 0 -0.403608 0 3.028748 0 0 -0.41764 0 3.041819 0 0 -0.360599 -0.393369 0 3.020315 0
112
+ N N64 1 0.28613115 0.86153346 0.98916453 1 0 -0.449202 0 2.817909 0 0 -0.396354 0 3.061419 0 0 -0.410721 0 3.075194 0 0 -0.355056 -0.385781 0 3.052323 0
113
+ N N65 1 0.71387028 0.13846456 0.01083360 1 0 -0.449107 0 2.818014 0 0 -0.396251 0 3.061512 0 0 -0.410622 0 3.075289 0 0 -0.355023 -0.385678 0 3.052415 0
114
+ N N66 1 0.93570123 0.59673277 0.75255350 1 0 -0.344186 0 3.252299 0 0 -0.27117 0 3.519001 0 0 -0.289684 0 3.537605 0 0 -0.334117 -0.258543 0 3.506233 0
115
+ N N67 1 0.06429740 0.40326646 0.24744845 1 0 -0.344118 0 3.252352 0 0 -0.271101 0 3.519029 0 0 -0.289615 0 3.537633 0 0 -0.334103 -0.258475 0 3.506262 0
qmof_database/relaxed_structures/qmof-6e3e4eb.cif ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdPH21C19(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.50252164
5
+ _cell_length_b 11.90234053
6
+ _cell_length_c 15.41050978
7
+ _cell_angle_alpha 89.45858110
8
+ _cell_angle_beta 87.55971751
9
+ _cell_angle_gamma 76.59869557
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdPH21C19(NO3)2
12
+ _chemical_formula_sum 'Cd2 P2 H42 C38 N4 O12'
13
+ _cell_volume 980.90627047
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_charge
33
+ _atom_site_hse06_10hf_bader_spin_density
34
+ _atom_site_hse06_10hf_ddec_charge
35
+ _atom_site_hse06_10hf_ddec_spin_density
36
+ _atom_site_hse06_10hf_ddec_sum_bond_order
37
+ _atom_site_hse06_10hf_magmom
38
+ _atom_site_hse06_bader_spin_density
39
+ _atom_site_hse06_ddec_charge
40
+ _atom_site_hse06_ddec_spin_density
41
+ _atom_site_hse06_ddec_sum_bond_order
42
+ _atom_site_hse06_magmom
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.65198785 0.34965860 0.65500483 1 0 1.163239 0 1.70437 0 1.329287 0 0.974322 0 2.154515 0 0 1.027004 0 2.101891 0 0 0.77228 0.936997 0 2.190424 0
50
+ Cd Cd1 1 0.00255362 0.65031403 0.15511141 1 0 1.163824 0 1.701831 0 1.326776 0 0.974853 0 2.151455 0 0 1.027536 0 2.098864 0 0 0.772277 0.937526 0 2.187346 0
51
+ P P2 1 0.53161666 0.27692674 0.44819692 1 0 1.21946 0 4.676484 0 3.097358 0 1.089807 0 5.148785 0 0 1.130145 0 5.126878 0 0 0.280465 1.061819 0 5.163164 0
52
+ P P3 1 0.81010677 0.72271296 0.94834242 1 0 1.218665 0 4.678171 0 3.130264 0 1.088564 0 5.150857 0 0 1.128971 0 5.128863 0 0 0.27991 1.060573 0 5.165144 0
53
+ H H4 1 0.86177613 0.05697071 0.47868824 1 0 0.085141 0 0.977965 0 0.094894 0 0.094265 0 1.045039 0 0 0.096322 0 1.045468 0 0 0.097128 0.092763 0 1.044812 0
54
+ H H5 1 0.92252808 0.94200435 0.97857556 1 0 0.084807 0 0.97996 0 0.10503 0 0.093975 0 1.046892 0 0 0.096054 0 1.047333 0 0 0.097077 0.092431 0 1.046737 0
55
+ H H6 1 0.83602131 0.85330896 0.45330117 1 0 0.09337 0 0.946524 0 0.070602 0 0.10447 0 1.004476 0 0 0.107576 0 1.003308 0 0 0.099145 0.102234 0 1.005401 0
56
+ H H7 1 0.69428487 0.14594372 0.95371386 1 0 0.09418 0 0.94687 0 0.108251 0 0.105962 0 1.003788 0 0 0.109026 0 1.0027 0 0 0.100023 0.103772 0 1.004643 0
57
+ H H8 1 0.46701076 0.81405643 0.38195109 1 0 0.095395 0 0.954927 0 0.110607 0 0.109708 0 1.007295 0 0 0.112679 0 1.005415 0 0 0.103372 0.107474 0 1.008826 0
58
+ H H9 1 0.28537189 0.18631735 0.88272565 1 0 0.095368 0 0.954868 0 0.113995 0 0.10943 0 1.007652 0 0 0.112407 0 1.005751 0 0 0.103305 0.107205 0 1.009193 0
59
+ H H10 1 0.13230256 0.97641147 0.33260653 1 0 0.082478 0 0.975131 0 0.078419 0 0.093599 0 1.035287 0 0 0.095388 0 1.03682 0 0 0.094656 0.092317 0 1.034323 0
60
+ H H11 1 0.11054409 0.02464711 0.83368596 1 0 0.083351 0 0.974137 0 0.085164 0 0.093913 0 1.03479 0 0 0.095751 0 1.036215 0 0 0.094875 0.092605 0 1.033879 0
61
+ H H12 1 0.15147309 0.17860584 0.36012997 1 0 0.103528 0 0.973253 0 0.10274 0 0.112798 0 1.037023 0 0 0.115833 0 1.035657 0 0 0.09956 0.110583 0 1.038041 0
62
+ H H13 1 0.33001837 0.82211929 0.86116062 1 0 0.103114 0 0.973414 0 0.110315 0 0.112544 0 1.03708 0 0 0.115548 0 1.035765 0 0 0.09946 0.110329 0 1.038114 0
63
+ H H14 1 0.38270832 0.36381322 0.31221257 1 0 0.107802 0 0.95994 0 0.04862 0 0.123431 0 1.020635 0 0 0.125216 0 1.021089 0 0 0.096208 0.122127 0 1.020422 0
64
+ H H15 1 0.74839430 0.63595994 0.81217716 1 0 0.107904 0 0.959763 0 0.049308 0 0.123037 0 1.021194 0 0 0.124858 0 1.021635 0 0 0.096079 0.121684 0 1.021006 0
65
+ H H16 1 0.13214204 0.37074723 0.38968318 1 0 0.137337 0 0.957578 0 0.072159 0 0.152046 0 1.014579 0 0 0.154905 0 1.0139 0 0 0.105934 0.149924 0 1.01525 0
66
+ H H17 1 0.50423354 0.62952666 0.88955691 1 0 0.13719 0 0.955966 0 0.082565 0 0.151958 0 1.012835 0 0 0.154872 0 1.01209 0 0 0.106055 0.149816 0 1.013489 0
67
+ H H18 1 0.28551988 0.51875203 0.47522599 1 0 0.099907 0 0.947163 0 0.075188 0 0.111578 0 1.011479 0 0 0.113746 0 1.011173 0 0 0.096773 0.110001 0 1.011842 0
68
+ H H19 1 0.80463217 0.48123209 0.97519865 1 0 0.100841 0 0.947495 0 0.077458 0 0.112238 0 1.011585 0 0 0.11445 0 1.011217 0 0 0.097125 0.110641 0 1.01199 0
69
+ H H20 1 0.53776513 0.51184686 0.39685678 1 0 0.104612 0 0.929311 0 0.067213 0 0.11923 0 0.987903 0 0 0.121814 0 0.986622 0 0 0.099803 0.117345 0 0.988964 0
70
+ H H21 1 0.05050553 0.48753360 0.89686242 1 0 0.104762 0 0.928463 0 0.081062 0 0.118903 0 0.987435 0 0 0.121482 0 0.986121 0 0 0.099634 0.117027 0 0.988516 0
71
+ H H22 1 0.19502561 0.17713521 0.59436570 1 0 0.091519 0 0.965205 0 0.153946 0 0.097293 0 1.031125 0 0 0.100242 0 1.028634 0 0 0.117257 0.095087 0 1.032971 0
72
+ H H23 1 0.37314593 0.82284022 0.09460797 1 0 0.091315 0 0.966521 0 0.129079 0 0.097371 0 1.031924 0 0 0.100305 0 1.029472 0 0 0.117444 0.095171 0 1.033788 0
73
+ H H24 1 0.39983336 0.97138464 0.58445291 1 0 0.096896 0 0.992432 0 0.063961 0 0.105009 0 1.058577 0 0 0.107045 0 1.060212 0 0 0.102538 0.103486 0 1.057677 0
74
+ H H25 1 0.37186301 0.02864743 0.08472980 1 0 0.096264 0 0.992244 0 0.086485 0 0.104233 0 1.058726 0 0 0.106255 0 1.060366 0 0 0.102421 0.102774 0 1.057738 0
75
+ H H26 1 0.74829755 0.89972738 0.72280258 1 0 0.100987 0 0.970459 0 0.088758 0 0.11056 0 1.033606 0 0 0.112972 0 1.034207 0 0 0.104967 0.10884 0 1.033327 0
76
+ H H27 1 0.64668006 0.10060767 0.22189915 1 0 0.101 0 0.969945 0 0.073847 0 0.110159 0 1.033678 0 0 0.112672 0 1.034168 0 0 0.104773 0.108394 0 1.033389 0
77
+ H H28 1 0.56858215 0.10989942 0.72433782 1 0 0.086108 0 0.96732 0 0.154165 0 0.092301 0 1.034838 0 0 0.094325 0 1.03389 0 0 0.114373 0.090782 0 1.035585 0
78
+ H H29 1 0.67815701 0.89041665 0.22383342 1 0 0.086432 0 0.966409 0 0.137087 0 0.092027 0 1.034529 0 0 0.094023 0 1.033619 0 0 0.114592 0.090545 0 1.035201 0
79
+ H H30 1 0.54090977 0.80012285 0.56886025 1 0 0.102763 0 0.978283 0 0.095831 0 0.112824 0 1.040631 0 0 0.115656 0 1.040467 0 0 0.10636 0.110784 0 1.040903 0
80
+ H H31 1 0.33963789 0.19999182 0.06801990 1 0 0.102641 0 0.979344 0 0.089536 0 0.112394 0 1.042016 0 0 0.115264 0 1.041799 0 0 0.106218 0.110361 0 1.042271 0
81
+ H H32 1 0.72466945 0.58902102 0.57075515 1 0 0.097709 0 0.946457 0 0.140491 0 0.103326 0 1.011681 0 0 0.106649 0 1.008488 0 0 0.11858 0.10083 0 1.014102 0
82
+ H H33 1 0.31313827 0.41088913 0.07050505 1 0 0.09673 0 0.947433 0 0.153371 0 0.10241 0 1.012567 0 0 0.105702 0 1.009429 0 0 0.118321 0.099962 0 1.014912 0
83
+ H H34 1 0.13060910 0.52795548 0.72390638 1 0 0.08332 0 0.958383 0 0.129535 0 0.08985 0 1.025314 0 0 0.092871 0 1.022615 0 0 0.117215 0.087525 0 1.027456 0
84
+ H H35 1 0.65887273 0.47226177 0.22421999 1 0 0.083284 0 0.958117 0 0.140254 0 0.089813 0 1.025052 0 0 0.092818 0 1.022376 0 0 0.117505 0.087447 0 1.02723 0
85
+ H H36 1 0.92567195 0.73507574 0.73067718 1 0 0.096257 0 0.981299 0 0.054037 0 0.106776 0 1.044684 0 0 0.109774 0 1.043823 0 0 0.105515 0.10463 0 1.045417 0
86
+ H H37 1 0.66098467 0.26512677 0.23072887 1 0 0.097398 0 0.980961 0 0.085676 0 0.107576 0 1.044494 0 0 0.110667 0 1.043543 0 0 0.105799 0.105352 0 1.045341 0
87
+ H H38 1 0.17446009 0.34141127 0.75754322 1 0 0.423397 0 0.881435 0 0.656993 0 0.391587 0 0.946862 0 0 0.402476 0 0.931142 0 0 0.283882 0.383871 0 0.957974 0
88
+ H H39 1 0.51638045 0.65878938 0.25747314 1 0 0.42288 0 0.882437 0 0.655233 0 0.391421 0 0.947468 0 0 0.402304 0 0.93176 0 0 0.283985 0.383722 0 0.958555 0
89
+ H H40 1 0.43465898 0.32483244 0.80699250 1 0 0.405813 0 0.915518 0 0.663077 0 0.371627 0 0.98573 0 0 0.383677 0 0.968482 0 0 0.276307 0.36317 0 0.997791 0
90
+ H H41 1 0.75962008 0.67557144 0.30697377 1 0 0.407238 0 0.913673 0 0.657201 0 0.373393 0 0.983183 0 0 0.385417 0 0.965968 0 0 0.276953 0.364953 0 0.995226 0
91
+ H H42 1 0.12449661 0.36537494 0.55965656 1 0 0.42588 0 0.87985 0 0.652151 0 0.396539 0 0.941012 0 0 0.407152 0 0.925835 0 0 0.286896 0.389045 0 0.951707 0
92
+ H H43 1 0.49137561 0.63391754 0.05995243 1 0 0.425508 0 0.879864 0 0.638581 0 0.396428 0 0.940592 0 0 0.406961 0 0.925501 0 0 0.286769 0.388985 0 0.951235 0
93
+ H H44 1 0.89139631 0.36173899 0.50409832 1 0 0.414734 0 0.903621 0 0.655244 0 0.383096 0 0.969905 0 0 0.394074 0 0.954177 0 0 0.281343 0.375389 0 0.980911 0
94
+ H H45 1 0.25492958 0.63740100 0.00439758 1 0 0.415759 0 0.902161 0 0.657594 0 0.383855 0 0.968887 0 0 0.394824 0 0.953176 0 0 0.281421 0.376153 0 0.979887 0
95
+ C C46 1 0.50979373 0.13157984 0.42074119 1 0 -0.223206 0 3.75728 0 -0.584949 0 -0.18096 0 3.996803 0 0 -0.190125 0 4.019909 0 0 -0.031728 -0.174955 0 3.981403 0
96
+ C C47 1 0.64318242 0.86821406 0.92117641 1 0 -0.223901 0 3.757605 0 -0.674709 0 -0.181623 0 3.997114 0 0 -0.190757 0 4.020171 0 0 -0.032443 -0.175594 0 3.981679 0
97
+ C C48 1 0.70055753 0.03901950 0.44760726 1 0 -0.054465 0 3.762924 0 -0.102159 0 -0.076263 0 4.006362 0 0 -0.075795 0 4.027787 0 0 -0.08618 -0.076379 0 3.991863 0
98
+ C C49 1 0.74279127 0.96040853 0.94781055 1 0 -0.053779 0 3.761943 0 -0.13671 0 -0.075576 0 4.005239 0 0 -0.075161 0 4.026763 0 0 -0.086134 -0.07569 0 3.990676 0
99
+ C C50 1 0.68579914 0.92514453 0.43379143 1 0 -0.09557 0 3.778881 0 -0.027002 0 -0.106145 0 4.030949 0 0 -0.109325 0 4.051021 0 0 -0.097145 -0.104005 0 4.017283 0
100
+ C C51 1 0.61498702 0.07448053 0.93421010 1 0 -0.096774 0 3.781913 0 -0.007736 0 -0.107956 0 4.033999 0 0 -0.111113 0 4.054047 0 0 -0.097856 -0.105839 0 4.02038 0
101
+ C C52 1 0.47951389 0.90265450 0.39309218 1 0 -0.061262 0 3.75948 0 -0.100796 0 -0.075824 0 4.005406 0 0 -0.075698 0 4.024431 0 0 -0.089756 -0.075753 0 3.992478 0
102
+ C C53 1 0.38579957 0.09758298 0.89377339 1 0 -0.062247 0 3.763766 0 -0.079046 0 -0.076723 0 4.01004 0 0 -0.076564 0 4.028969 0 0 -0.090139 -0.076694 0 3.997199 0
103
+ C C54 1 0.29209844 0.99399619 0.36480673 1 0 -0.077042 0 3.765296 0 -0.094927 0 -0.086162 0 4.011656 0 0 -0.089534 0 4.033764 0 0 -0.094553 -0.083917 0 3.996657 0
104
+ C C55 1 0.28827420 0.00657956 0.86568647 1 0 -0.077752 0 3.766057 0 -0.09452 0 -0.086458 0 4.012319 0 0 -0.089812 0 4.034383 0 0 -0.094847 -0.084221 0 3.997347 0
105
+ C C56 1 0.30548790 0.10829718 0.37876277 1 0 -0.063152 0 3.746982 0 -0.004839 0 -0.08505 0 3.990306 0 0 -0.084843 0 4.011185 0 0 -0.089058 -0.084994 0 3.976224 0
106
+ C C57 1 0.41488117 0.89206653 0.87961463 1 0 -0.0621 0 3.747831 0 -0.023604 0 -0.084103 0 3.990825 0 0 -0.083887 0 4.011663 0 0 -0.088425 -0.084076 0 3.976725 0
107
+ C C58 1 0.32560539 0.38026199 0.38098894 1 0 -0.390439 0 3.652397 0 -0.562786 0 -0.412147 0 3.900492 0 0 -0.419866 0 3.908915 0 0 -0.171728 -0.406669 0 3.894719 0
108
+ C C59 1 0.70741611 0.61964127 0.88093054 1 0 -0.389518 0 3.652863 0 -0.575995 0 -0.411472 0 3.901253 0 0 -0.419265 0 3.909722 0 0 -0.171823 -0.405895 0 3.895451 0
109
+ C C60 1 0.34413442 0.50290246 0.40670244 1 0 -0.225513 0 3.674742 0 -0.039612 0 -0.264908 0 3.925385 0 0 -0.269997 0 3.933079 0 0 -0.16513 -0.261439 0 3.920165 0
110
+ C C61 1 0.84765985 0.49691318 0.90670818 1 0 -0.227307 0 3.675789 0 -0.050431 0 -0.265465 0 3.924827 0 0 -0.270502 0 3.932475 0 0 -0.165511 -0.262058 0 3.919658 0
111
+ C C62 1 0.17001423 0.58827644 0.35073771 1 0 0.714188 0 3.825921 0 1.594577 0 0.667755 0 4.124537 0 0 0.701244 0 4.117002 0 0 0.210811 0.645035 0 4.12883 0
112
+ C C63 1 0.75820976 0.41175626 0.85071257 1 0 0.713217 0 3.828867 0 1.577468 0 0.667245 0 4.126423 0 0 0.700692 0 4.118904 0 0 0.210412 0.644548 0 4.130728 0
113
+ C C64 1 0.10059264 0.11296549 0.62177681 1 0 0.138607 0 3.685468 0 0.475837 0 0.109087 0 3.940354 0 0 0.116305 0 3.956776 0 0 0.052172 0.104408 0 3.929224 0
114
+ C C65 1 0.21416282 0.88708197 0.12182103 1 0 0.137618 0 3.68365 0 0.496819 0 0.108078 0 3.938637 0 0 0.115284 0 3.955002 0 0 0.051537 0.103382 0 3.927597 0
115
+ C C66 1 0.21579691 0.99601733 0.61687344 1 0 -0.151878 0 3.690216 0 0.041345 0 -0.170282 0 3.936148 0 0 -0.177907 0 3.958442 0 0 -0.078676 -0.165254 0 3.921186 0
116
+ C C67 1 0.21207733 0.00408957 0.11686368 1 0 -0.151849 0 3.690413 0 -0.049661 0 -0.16999 0 3.937312 0 0 -0.177543 0 3.959567 0 0 -0.078928 -0.165049 0 3.922322 0
117
+ C C68 1 0.09476460 0.91373888 0.65294760 1 0 0.087498 0 3.747589 0 -0.060877 0 0.101763 0 3.973612 0 0 0.105346 0 3.994639 0 0 0.012746 0.099489 0 3.959222 0
118
+ C C69 1 0.00813382 0.08640335 0.15258427 1 0 0.088962 0 3.747384 0 0.017758 0 0.101738 0 3.974827 0 0 0.105268 0 3.996044 0 0 0.013065 0.099546 0 3.960261 0
119
+ C C70 1 0.85649449 0.95638839 0.69244526 1 0 -0.15557 0 3.696831 0 -0.087218 0 -0.17435 0 3.944947 0 0 -0.181562 0 3.96607 0 0 -0.080755 -0.169641 0 3.930723 0
120
+ C C71 1 0.81214217 0.04388883 0.19185212 1 0 -0.156168 0 3.694662 0 -0.009511 0 -0.174109 0 3.942885 0 0 -0.181323 0 3.963912 0 0 -0.080695 -0.169406 0 3.92874 0
121
+ C C72 1 0.75292711 0.07460765 0.69411457 1 0 0.129145 0 3.703415 0 0.536006 0 0.100086 0 3.954867 0 0 0.106854 0 3.973297 0 0 0.047786 0.095743 0 3.942277 0
122
+ C C73 1 0.82737787 0.92561914 0.19368834 1 0 0.12972 0 3.705226 0 0.492819 0 0.101035 0 3.956743 0 0 0.107825 0 3.975143 0 0 0.048406 0.096681 0 3.944199 0
123
+ C C74 1 0.21342564 0.78857344 0.65040267 1 0 0.093971 0 3.750548 0 -0.054792 0 0.105487 0 3.977663 0 0 0.109662 0 3.998798 0 0 0.013105 0.102905 0 3.963152 0
124
+ C C75 1 0.00150720 0.21163764 0.15007938 1 0 0.094066 0 3.752997 0 -0.048439 0 0.106573 0 3.97941 0 0 0.110667 0 4.000739 0 0 0.013011 0.104021 0 3.96478 0
125
+ C C76 1 0.44286879 0.74417123 0.60535098 1 0 -0.158183 0 3.695047 0 -0.033766 0 -0.174467 0 3.936789 0 0 -0.182008 0 3.95816 0 0 -0.080699 -0.169517 0 3.922356 0
126
+ C C77 1 0.18616227 0.25591208 0.10486138 1 0 -0.158373 0 3.698213 0 -0.017337 0 -0.174564 0 3.939734 0 0 -0.182075 0 3.961096 0 0 -0.080842 -0.169656 0 3.9253 0
127
+ C C78 1 0.54771358 0.62597560 0.60572371 1 0 0.1276 0 3.702219 0 0.492244 0 0.099245 0 3.953444 0 0 0.10541 0 3.972286 0 0 0.049198 0.095325 0 3.940533 0
128
+ C C79 1 0.17315550 0.37407088 0.10548898 1 0 0.127498 0 3.70238 0 0.45988 0 0.099282 0 3.953702 0 0 0.105468 0 3.972509 0 0 0.048514 0.095326 0 3.940859 0
129
+ C C80 1 0.21771783 0.59108565 0.69088421 1 0 0.138886 0 3.696819 0 0.541802 0 0.111028 0 3.946876 0 0 0.117678 0 3.964984 0 0 0.052592 0.106751 0 3.934608 0
130
+ C C81 1 0.80888509 0.40910943 0.19101717 1 0 0.140453 0 3.694117 0 0.449168 0 0.11275 0 3.944279 0 0 0.119422 0 3.962321 0 0 0.052832 0.10851 0 3.932057 0
131
+ C C82 1 0.10188427 0.70793923 0.69366299 1 0 -0.145745 0 3.698898 0 -0.023344 0 -0.165281 0 3.944932 0 0 -0.172637 0 3.96599 0 0 -0.077781 -0.160514 0 3.930764 0
132
+ C C83 1 0.80984191 0.29226959 0.19363468 1 0 -0.148114 0 3.700229 0 -0.001683 0 -0.167821 0 3.946504 0 0 -0.175185 0 3.96747 0 0 -0.07851 -0.163063 0 3.932417 0
133
+ N N84 1 0.87211302 0.15224745 0.65953259 1 0 -0.328116 0 3.216335 0 -1.266189 0 -0.255286 0 3.481368 0 0 -0.273608 0 3.497785 0 0 -0.322231 -0.242793 0 3.469963 0
134
+ N N85 1 0.02470313 0.84794190 0.15941818 1 0 -0.328609 0 3.218528 0 -1.270617 0 -0.255908 0 3.483632 0 0 -0.274143 0 3.499969 0 0 -0.322771 -0.243491 0 3.472305 0
135
+ N N86 1 0.43811195 0.54994739 0.64804570 1 0 -0.332051 0 3.21716 0 -1.271841 0 -0.259499 0 3.481506 0 0 -0.27833 0 3.500052 0 0 -0.321027 -0.246626 0 3.468566 0
136
+ N N87 1 0.98803119 0.45012523 0.14812795 1 0 -0.331709 0 3.216123 0 -1.245952 0 -0.259665 0 3.480695 0 0 -0.278428 0 3.499179 0 0 -0.320831 -0.246852 0 3.467806 0
137
+ O O88 1 0.42919355 0.29960318 0.54303332 1 0 -0.842969 0 2.025114 0 -1.468306 0 -0.747714 0 2.285311 0 0 -0.776391 0 2.267945 0 0 -0.380724 -0.7273 0 2.296623 0
138
+ O O89 1 0.72982658 0.69996276 0.04310220 1 0 -0.843085 0 2.024553 0 -1.46733 0 -0.747622 0 2.284389 0 0 -0.776248 0 2.267001 0 0 -0.380661 -0.727238 0 2.295746 0
139
+ O O90 1 0.79905438 0.28795045 0.43130146 1 0 -0.804995 0 1.937228 0 -1.483808 0 -0.732196 0 2.178932 0 0 -0.757415 0 2.165015 0 0 -0.375188 -0.714201 0 2.187912 0
140
+ O O91 1 0.08873221 0.71152528 0.93162226 1 0 -0.804679 0 1.937197 0 -1.480962 0 -0.731681 0 2.179101 0 0 -0.756909 0 2.16519 0 0 -0.374615 -0.713682 0 2.188077 0
141
+ O O92 1 0.95169604 0.63251669 0.38008527 1 0 -0.621213 0 1.917659 0 -1.217044 0 -0.567387 0 2.126747 0 0 -0.591344 0 2.116239 0 0 -0.323791 -0.550758 0 2.133402 0
142
+ O O93 1 0.58389836 0.36779156 0.88017918 1 0 -0.620269 0 1.919223 0 -1.208434 0 -0.566631 0 2.128412 0 0 -0.590689 0 2.118066 0 0 -0.323411 -0.549946 0 2.135011 0
143
+ O O94 1 0.25591777 0.60459261 0.27325971 1 0 -0.709641 0 2.037143 0 -1.233585 0 -0.633006 0 2.286004 0 0 -0.662853 0 2.273196 0 0 -0.342304 -0.611952 0 2.293932 0
144
+ O O95 1 0.85988615 0.39538967 0.77318090 1 0 -0.70875 0 2.038362 0 -1.229434 0 -0.632423 0 2.287081 0 0 -0.662213 0 2.274259 0 0 -0.341946 -0.611456 0 2.295115 0
145
+ O O96 1 0.35596744 0.30375874 0.75265813 1 0 -0.858789 0 1.869854 0 -1.318826 0 -0.793168 0 2.070659 0 0 -0.816961 0 2.036842 0 0 -0.596227 -0.776225 0 2.093991 0
146
+ O O97 1 0.65999553 0.69649888 0.25257892 1 0 -0.859372 0 1.870308 0 -1.309097 0 -0.794222 0 2.070338 0 0 -0.818038 0 2.03661 0 0 -0.596507 -0.77729 0 2.093604 0
147
+ O O98 1 0.94106862 0.39949064 0.55710140 1 0 -0.847996 0 1.852406 0 -1.300218 0 -0.780089 0 2.045681 0 0 -0.803724 0 2.013152 0 0 -0.593905 -0.763311 0 2.068061 0
148
+ O O99 1 0.34217961 0.59979066 0.05745059 1 0 -0.847382 0 1.850913 0 -1.287041 0 -0.77945 0 2.043945 0 0 -0.803058 0 2.011611 0 0 -0.593286 -0.76272 0 2.066239 0
qmof_database/relaxed_structures/qmof-70d4834.cif ADDED
@@ -0,0 +1,385 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH15C23N2O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.83455024
5
+ _cell_length_b 18.83443072
6
+ _cell_length_c 18.83446094
7
+ _cell_angle_alpha 108.40357446
8
+ _cell_angle_beta 108.40337232
9
+ _cell_angle_gamma 111.62845320
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH15C23N2O3
12
+ _chemical_formula_sum 'Cd8 H120 C184 N16 O24'
13
+ _cell_volume 5137.77810979
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
+ Cd Cd0 1 0.27219109 0.25753742 0.39364818 1 1.255427 0 0.766562 0.853959 0 2.240102 0
35
+ Cd Cd1 1 0.86388602 0.87854468 0.60635261 1 1.255552 0 0.766611 0.854001 0 2.239956 0
36
+ Cd Cd2 1 0.74245912 0.13611315 0.01465689 1 1.254844 0 0.766575 0.853939 0 2.240077 0
37
+ Cd Cd3 1 0.12145325 0.72780215 0.98534172 1 1.255275 0 0.766571 0.853941 0 2.240093 0
38
+ Cd Cd4 1 0.97780969 0.87145881 0.48534621 1 1.255139 0 0.76657 0.853993 0 2.239932 0
39
+ Cd Cd5 1 0.38611279 0.49246453 0.51465379 1 1.254801 0 0.76659 0.854047 0 2.239893 0
40
+ Cd Cd6 1 0.50753394 0.02218308 0.89364619 1 1.25521 0 0.766501 0.853862 0 2.240031 0
41
+ Cd Cd7 1 0.12853558 0.61388562 0.10635185 1 1.255476 0 0.766583 0.85395 0 2.239989 0
42
+ H H8 1 0.28440443 0.47595831 0.63447651 1 0.126568 0 0.100078 0.126966 0 1.012745 0
43
+ H H9 1 0.16637258 0.43137750 0.67294847 1 0.033782 0 0.101958 0.100906 0 0.988746 0
44
+ H H10 1 0.03987507 0.27825039 0.59086653 1 0.061559 0 0.100319 0.107044 0 1.007367 0
45
+ H H11 1 0.96971559 0.12124479 0.47633142 1 0.081278 0 0.114691 0.118084 0 0.966797 0
46
+ H H12 1 0.97495231 0.01371462 0.36499973 1 0.131574 0 0.105435 0.125667 0 1.032969 0
47
+ H H13 1 0.16382495 0.08937314 0.31369109 1 0.094248 0 0.100107 0.092161 0 1.066904 0
48
+ H H14 1 0.97857100 0.93754112 0.24518725 1 0.1034 0 0.100459 0.10067 0 1.039073 0
49
+ H H15 1 0.92602581 0.81197439 0.11147470 1 0.098845 0 0.100886 0.107511 0 1.054323 0
50
+ H H16 1 0.95593643 0.72561450 0.00748084 1 0.099014 0 0.1116 0.079667 0 1.027747 0
51
+ H H17 1 0.21886204 0.91969675 0.13992722 1 0.059296 0 0.113198 0.082408 0 1.016629 0
52
+ H H18 1 0.20114054 0.01493302 0.24792020 1 0.143624 0 0.10607 0.126983 0 1.034772 0
53
+ H H19 1 0.42473572 0.17093227 0.56903027 1 0.089887 0 0.104647 0.107406 0 1.008773 0
54
+ H H20 1 0.51457103 0.10630223 0.60964713 1 0.074223 0 0.098072 0.097388 0 1.03517 0
55
+ H H21 1 0.48971468 0.01081348 0.35719749 1 0.093278 0 0.096903 0.097132 0 1.040174 0
56
+ H H22 1 0.39803201 0.07362963 0.31726943 1 0.104779 0 0.104314 0.110186 0 0.997544 0
57
+ H H23 1 0.84147987 0.64992519 0.36552046 1 0.092851 0 0.100057 0.12694 0 1.012637 0
58
+ H H24 1 0.75842754 0.49342084 0.32705288 1 0.031838 0 0.101971 0.100924 0 0.988741 0
59
+ H H25 1 0.68738013 0.44900376 0.40913431 1 0.042452 0 0.100328 0.107049 0 1.007307 0
60
+ H H26 1 0.64491302 0.49338588 0.52367204 1 0.061307 0 0.114677 0.118047 0 0.966805 0
61
+ H H27 1 0.64871828 0.60995398 0.63500774 1 0.12232 0 0.105417 0.125633 0 1.032882 0
62
+ H H28 1 0.77568093 0.85013191 0.68630947 1 0.090377 0 0.100108 0.092183 0 1.066972 0
63
+ H H29 1 0.69235174 0.73338193 0.75481119 1 0.104251 0 0.100455 0.100634 0 1.039087 0
64
+ H H30 1 0.70050475 0.81454835 0.88852152 1 0.102857 0 0.100905 0.107467 0 1.054442 0
65
+ H H31 1 0.71814485 0.94845718 0.99252010 1 0.099741 0 0.111636 0.0797 0 1.027775 0
66
+ H H32 1 0.77977499 0.07893372 0.86007178 1 0.087875 0 0.113209 0.082432 0 1.016626 0
67
+ H H33 1 0.76701016 0.95321639 0.75207700 1 0.136678 0 0.106043 0.126959 0 1.034763 0
68
+ H H34 1 0.60190007 0.85570272 0.43096162 1 0.108744 0 0.104622 0.107328 0 1.008738 0
69
+ H H35 1 0.49665932 0.90492608 0.39034519 1 0.061818 0 0.098068 0.097382 0 1.035015 0
70
+ H H36 1 0.65361170 0.13251521 0.64279219 1 0.087576 0 0.096927 0.097147 0 1.04006 0
71
+ H H37 1 0.75635057 0.08075850 0.68272329 1 0.10867 0 0.104314 0.110263 0 0.997533 0
72
+ H H38 1 0.52404482 0.15852497 0.80844687 1 0.084187 0 0.100005 0.126893 0 1.01269 0
73
+ H H39 1 0.56863113 0.24157760 0.73499617 1 0.03109 0 0.101973 0.100974 0 0.988708 0
74
+ H H40 1 0.72176166 0.31262609 0.76162696 1 0.053912 0 0.100319 0.10705 0 1.007283 0
75
+ H H41 1 0.87876035 0.35508594 0.84847076 1 0.095292 0 0.114668 0.118074 0 0.966729 0
76
+ H H42 1 0.98628272 0.35127817 0.96123616 1 0.129402 0 0.105424 0.12563 0 1.032997 0
77
+ H H43 1 0.91062550 0.22431637 0.07445148 1 0.081113 0 0.100104 0.09218 0 1.066849 0
78
+ H H44 1 0.06245687 0.30763646 0.04102320 1 0.0788 0 0.10046 0.100635 0 1.039065 0
79
+ H H45 1 0.18801699 0.29949749 0.11404585 1 0.102856 0 0.100895 0.107518 0 1.054366 0
80
+ H H46 1 0.27437872 0.28186260 0.23031346 1 0.093969 0 0.111648 0.079723 0 1.027714 0
81
+ H H47 1 0.08029814 0.22022079 0.29915856 1 0.097311 0 0.11322 0.082423 0 1.016585 0
82
+ H H48 1 0.98506538 0.23297472 0.18620030 1 0.139773 0 0.10611 0.127027 0 1.034808 0
83
+ H H49 1 0.82906391 0.39809806 0.25380612 1 0.09632 0 0.104634 0.107368 0 1.008802 0
84
+ H H50 1 0.89368693 0.50333391 0.40827039 1 0.072724 0 0.098046 0.097363 0 1.035026 0
85
+ H H51 1 0.98917817 0.34637640 0.47889864 1 0.099659 0 0.096886 0.097137 0 1.040147 0
86
+ H H52 1 0.92636958 0.24363997 0.32440052 1 0.10401 0 0.104272 0.110134 0 0.99759 0
87
+ H H53 1 0.35006768 0.71559129 0.19154975 1 0.085956 0 0.100096 0.126999 0 1.012733 0
88
+ H H54 1 0.50657339 0.83362806 0.26500714 1 0.033522 0 0.101991 0.100952 0 0.988715 0
89
+ H H55 1 0.55099365 0.96012849 0.23837678 1 0.046313 0 0.100334 0.107069 0 1.007299 0
90
+ H H56 1 0.50661707 0.03028373 0.15153107 1 0.088538 0 0.114705 0.118124 0 0.966756 0
91
+ H H57 1 0.39005066 0.02504814 0.03876031 1 0.125151 0 0.105408 0.125652 0 1.032918 0
92
+ H H58 1 0.14986682 0.83617430 0.92554561 1 0.065956 0 0.100117 0.092191 0 1.066869 0
93
+ H H59 1 0.26661989 0.02142940 0.95896821 1 0.075253 0 0.100459 0.100636 0 1.039078 0
94
+ H H60 1 0.18545158 0.07397855 0.88595583 1 0.119597 0 0.100909 0.107588 0 1.054423 0
95
+ H H61 1 0.05154768 0.04406990 0.76968740 1 0.09846 0 0.111592 0.079655 0 1.027707 0
96
+ H H62 1 0.92106626 0.78114286 0.70083811 1 0.105496 0 0.113254 0.082499 0 1.016573 0
97
+ H H63 1 0.04678038 0.79886407 0.81379523 1 0.130827 0 0.106091 0.127038 0 1.034764 0
98
+ H H64 1 0.14428793 0.57525667 0.74619438 1 0.086233 0 0.104639 0.107385 0 1.008753 0
99
+ H H65 1 0.09506663 0.48541521 0.59173199 1 0.054819 0 0.098074 0.097396 0 1.035067 0
100
+ H H66 1 0.86747673 0.51027741 0.52109897 1 0.084636 0 0.096915 0.09712 0 1.040191 0
101
+ H H67 1 0.91923810 0.60196834 0.67559762 1 0.098101 0 0.104288 0.110168 0 0.997584 0
102
+ H H68 1 0.96560701 0.10008312 0.69155301 1 0.08458 0 0.099932 0.126703 0 1.01271 0
103
+ H H69 1 0.08364878 0.25658486 0.76501496 1 0.032912 0 0.102005 0.101039 0 0.988697 0
104
+ H H70 1 0.21014901 0.30100354 0.73838522 1 0.045994 0 0.100267 0.106935 0 1.007268 0
105
+ H H71 1 0.28029987 0.25662087 0.65152742 1 0.088372 0 0.114668 0.118039 0 0.966636 0
106
+ H H72 1 0.27504931 0.14004492 0.53875437 1 0.124986 0 0.105384 0.125568 0 1.032881 0
107
+ H H73 1 0.08616768 0.89986767 0.42553075 1 0.065818 0 0.100163 0.09217 0 1.06694 0
108
+ H H74 1 0.27142094 0.01661812 0.45894958 1 0.074877 0 0.100463 0.100695 0 1.039116 0
109
+ H H75 1 0.32397243 0.93545429 0.38593540 1 0.119796 0 0.100893 0.107441 0 1.054281 0
110
+ H H76 1 0.29405556 0.80153378 0.26967453 1 0.098433 0 0.111635 0.079744 0 1.027753 0
111
+ H H77 1 0.03113364 0.67106285 0.20083753 1 0.105222 0 0.113224 0.08239 0 1.01666 0
112
+ H H78 1 0.04885242 0.79677484 0.31379743 1 0.130634 0 0.106169 0.127156 0 1.034389 0
113
+ H H79 1 0.82526189 0.89429219 0.24619874 1 0.086153 0 0.104632 0.107353 0 1.008828 0
114
+ H H80 1 0.73544471 0.84509248 0.09173531 1 0.057384 0 0.098102 0.097402 0 1.03507 0
115
+ H H81 1 0.76027879 0.61748139 0.02109079 1 0.084818 0 0.096903 0.097133 0 1.040213 0
116
+ H H82 1 0.85197247 0.66924063 0.17558703 1 0.098223 0 0.104233 0.110157 0 0.997524 0
117
+ H H83 1 0.40853118 0.27405242 0.30845198 1 0.084331 0 0.099958 0.126785 0 1.012626 0
118
+ H H84 1 0.49156801 0.31863149 0.23498554 1 0.031223 0 0.101998 0.101011 0 0.988689 0
119
+ H H85 1 0.56261711 0.47176096 0.26161492 1 0.053863 0 0.100276 0.10694 0 1.007304 0
120
+ H H86 1 0.60509191 0.62876988 0.34847092 1 0.095234 0 0.114635 0.118006 0 0.966673 0
121
+ H H87 1 0.60128769 0.73629304 0.46124108 1 0.129318 0 0.105396 0.12556 0 1.032978 0
122
+ H H88 1 0.47434070 0.66063738 0.57446986 1 0.081433 0 0.100178 0.092233 0 1.066894 0
123
+ H H89 1 0.55766574 0.81247064 0.54105006 1 0.083038 0 0.100444 0.100691 0 1.0391 0
124
+ H H90 1 0.54952656 0.93803860 0.61407146 1 0.102475 0 0.100933 0.107498 0 1.054209 0
125
+ H H91 1 0.53186502 0.02438426 0.73033168 1 0.094026 0 0.111644 0.079766 0 1.027752 0
126
+ H H92 1 0.47022395 0.83029304 0.79916558 1 0.093173 0 0.11321 0.082463 0 1.016669 0
127
+ H H93 1 0.48297698 0.73505286 0.68620485 1 0.139439 0 0.106173 0.127168 0 1.034387 0
128
+ H H94 1 0.64809816 0.57906961 0.75380061 1 0.096269 0 0.104631 0.10737 0 1.008746 0
129
+ H H95 1 0.75336005 0.64371721 0.90826706 1 0.072532 0 0.098133 0.097435 0 1.035072 0
130
+ H H96 1 0.59638530 0.73919042 0.97889951 1 0.099849 0 0.096892 0.097141 0 1.040112 0
131
+ H H97 1 0.49365101 0.67638638 0.82440191 1 0.104213 0 0.104233 0.110132 0 0.997555 0
132
+ H H98 1 0.72594706 0.03439506 0.13447534 1 0.126663 0 0.099953 0.126748 0 1.012679 0
133
+ H H99 1 0.68136791 0.91635214 0.17293447 1 0.033514 0 0.101977 0.101004 0 0.988654 0
134
+ H H100 1 0.52824057 0.78985217 0.09085734 1 0.061033 0 0.1003 0.106955 0 1.007303 0
135
+ H H101 1 0.37122820 0.71969835 0.97632314 1 0.081589 0 0.114693 0.118132 0 0.966584 0
136
+ H H102 1 0.26370950 0.72494511 0.86499344 1 0.131506 0 0.105427 0.125604 0 1.032952 0
137
+ H H103 1 0.33936393 0.91382847 0.81370017 1 0.094377 0 0.100196 0.092255 0 1.0669 0
138
+ H H104 1 0.18752884 0.72857751 0.74519934 1 0.102969 0 0.100469 0.100708 0 1.039068 0
139
+ H H105 1 0.06195845 0.67602868 0.61148602 1 0.099167 0 0.100939 0.107511 0 1.054145 0
140
+ H H106 1 0.97561570 0.70594704 0.50748377 1 0.099272 0 0.11163 0.079706 0 1.027828 0
141
+ H H107 1 0.16970618 0.96886874 0.63993387 1 0.05877 0 0.113197 0.082368 0 1.016646 0
142
+ H H108 1 0.26494376 0.95115031 0.74792810 1 0.143709 0 0.106142 0.127165 0 1.034368 0
143
+ H H109 1 0.42094179 0.17474262 0.06903050 1 0.089963 0 0.10464 0.107383 0 1.008798 0
144
+ H H110 1 0.35629799 0.26456170 0.10965185 1 0.074336 0 0.098101 0.09739 0 1.035054 0
145
+ H H111 1 0.26081173 0.23971895 0.85720247 1 0.096689 0 0.096912 0.097122 0 1.040146 0
146
+ H H112 1 0.32361387 0.14802395 0.81726714 1 0.104984 0 0.104269 0.11018 0 0.997543 0
147
+ H H113 1 0.89992306 0.59147234 0.86552393 1 0.0931 0 0.100035 0.126926 0 1.012641 0
148
+ H H114 1 0.74342319 0.50843339 0.82706444 1 0.032193 0 0.102018 0.101034 0 0.988719 0
149
+ H H115 1 0.69900062 0.43738324 0.90914137 1 0.042473 0 0.100313 0.107008 0 1.007287 0
150
+ H H116 1 0.74338241 0.39491022 0.02367442 1 0.061174 0 0.114641 0.118 0 0.966765 0
151
+ H H117 1 0.85995284 0.39871292 0.13500336 1 0.122436 0 0.105394 0.125578 0 1.032984 0
152
+ H H118 1 0.10013149 0.52566977 0.18629728 1 0.090455 0 0.100113 0.092131 0 1.066881 0
153
+ H H119 1 0.98338460 0.44233149 0.25480121 1 0.10467 0 0.10048 0.100707 0 1.03909 0
154
+ H H120 1 0.06454858 0.45048373 0.38851393 1 0.103108 0 0.100921 0.107475 0 1.054293 0
155
+ H H121 1 0.19846365 0.46813866 0.49251912 1 0.099696 0 0.111655 0.079776 0 1.027757 0
156
+ H H122 1 0.32894417 0.52978586 0.36007891 1 0.088355 0 0.113185 0.082423 0 1.016723 0
157
+ H H123 1 0.20323715 0.51703314 0.25208329 1 0.136151 0 0.106059 0.127005 0 1.034589 0
158
+ H H124 1 0.10570304 0.35190050 0.93097243 1 0.108629 0 0.104653 0.107365 0 1.008754 0
159
+ H H125 1 0.15491013 0.24664115 0.89035792 1 0.06204 0 0.098125 0.097414 0 1.035139 0
160
+ H H126 1 0.38252130 0.40361684 0.14279844 1 0.087658 0 0.096898 0.097062 0 1.040216 0
161
+ H H127 1 0.33075488 0.50634879 0.18273099 1 0.108725 0 0.104287 0.110188 0 0.997537 0
162
+ C C128 1 0.22644032 0.34859858 0.52810466 1 0.650716 0 0.083442 0.276828 0 4.136619 0
163
+ C C129 1 0.22862517 0.40867021 0.59709405 1 -0.100817 0 -0.123557 -0.251114 0 4.008362 0
164
+ C C130 1 0.16160989 0.38282371 0.61825063 1 -0.045435 0 -0.09448 -0.059302 0 4.095922 0
165
+ C C131 1 0.09057957 0.29756072 0.57283191 1 -0.02048 0 -0.11582 -0.191126 0 4.060985 0
166
+ C C132 1 0.08651600 0.23368521 0.50490970 1 -0.053438 0 -0.008995 0.052732 0 4.045658 0
167
+ C C133 1 0.15401891 0.25833591 0.48206535 1 0.46246 0 0.096965 0.085198 0 3.966163 0
168
+ C C134 1 0.02079359 0.14323825 0.45908217 1 0.002345 0 -0.06499 -0.069883 0 3.938711 0
169
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+ C C297 1 0.96512684 0.48707708 0.12362728 1 0.504133 0 0.112927 0.237901 0 4.045682 0
332
+ C C298 1 0.03926479 0.49506447 0.18804580 1 -0.103215 0 -0.080416 -0.140796 0 3.967101 0
333
+ C C299 1 0.04172962 0.47069584 0.24865225 1 -0.016522 0 -0.084658 -0.114433 0 3.933847 0
334
+ C C300 1 0.12064566 0.48202434 0.31021762 1 -0.026005 0 0.009945 0.157641 0 4.003316 0
335
+ C C301 1 0.12210549 0.46895437 0.38010403 1 -0.03477 0 -0.084415 -0.176997 0 3.923575 0
336
+ C C302 1 0.19686403 0.47882348 0.43851561 1 0.443886 0 0.040785 0.096179 0 3.96574 0
337
+ C C303 1 0.26924626 0.51325932 0.36464191 1 0.446335 0 0.038404 0.088804 0 3.979173 0
338
+ C C304 1 0.19776941 0.50540428 0.30386882 1 0.002427 0 -0.081911 -0.169806 0 3.8966 0
339
+ C C305 1 0.18490961 0.49827313 0.08078135 1 1.552709 0 0.186163 0.548472 0 4.236875 0
340
+ C C306 1 0.21535053 0.43552900 0.05905601 1 -0.051274 0 -0.021303 -0.036634 0 3.986297 0
341
+ C C307 1 0.16603404 0.36200226 0.97673120 1 -0.059074 0 -0.085369 -0.09687 0 4.002374 0
342
+ C C308 1 0.19411616 0.30398534 0.95419855 1 -0.060134 0 -0.094216 -0.137858 0 3.986806 0
343
+ C C309 1 0.27292686 0.31844981 0.01298276 1 -0.044762 0 -0.004211 0.072845 0 3.994007 0
344
+ C C310 1 0.32127027 0.39132092 0.09609153 1 -0.068178 0 -0.091562 -0.133342 0 3.964753 0
345
+ C C311 1 0.29281436 0.44921000 0.11882288 1 -0.046853 0 -0.083543 -0.090315 0 3.982318 0
346
+ N N312 1 0.15381920 0.19870857 0.41883882 1 -1.257248 0 -0.325801 -0.319862 0 3.510306 0
347
+ N N313 1 0.08857929 0.81895223 0.06865563 1 -1.229711 0 -0.333971 -0.258828 0 3.51308 0
348
+ N N314 1 0.77986719 0.73498076 0.58115917 1 -1.246952 0 -0.325789 -0.319845 0 3.510194 0
349
+ N N315 1 0.75030132 0.01992559 0.93134183 1 -1.225178 0 -0.333937 -0.258693 0 3.513217 0
350
+ N N316 1 0.80128991 0.22013216 0.95510988 1 -1.232856 0 -0.325819 -0.319884 0 3.510406 0
351
+ N N317 1 0.18104430 0.24969753 0.26962477 1 -1.222689 0 -0.334025 -0.258852 0 3.513212 0
352
+ N N318 1 0.26501950 0.84617874 0.04488668 1 -1.231723 0 -0.325799 -0.319874 0 3.510115 0
353
+ N N319 1 0.98007623 0.91142406 0.73037701 1 -1.233647 0 -0.333944 -0.258753 0 3.513246 0
354
+ N N320 1 0.09617906 0.01502431 0.54488201 1 -1.232169 0 -0.325827 -0.320019 0 3.510449 0
355
+ N N321 1 0.16141194 0.73006983 0.23037510 1 -1.233771 0 -0.333908 -0.258708 0 3.512936 0
356
+ N N322 1 0.47014482 0.55129770 0.45512049 1 -1.233464 0 -0.325843 -0.319989 0 3.510405 0
357
+ N N323 1 0.49969500 0.93103571 0.76962644 1 -1.222562 0 -0.333867 -0.258532 0 3.512952 0
358
+ N N324 1 0.44870044 0.90381613 0.91884535 1 -1.257237 0 -0.325866 -0.320074 0 3.510544 0
359
+ N N325 1 0.06895997 0.83858979 0.56866313 1 -1.229439 0 -0.333918 -0.258663 0 3.512889 0
360
+ N N326 1 0.98497683 0.52986337 0.08115792 1 -1.24703 0 -0.325805 -0.319958 0 3.510301 0
361
+ N N327 1 0.26993498 0.50031221 0.43134717 1 -1.225214 0 -0.333877 -0.258673 0 3.512992 0
362
+ O O328 1 0.28615683 0.36964154 0.50457221 1 -1.15944 0 -0.35414 -0.522331 0 2.428808 0
363
+ O O329 1 0.32002276 0.15610687 0.34300080 1 -1.177052 0 -0.341222 -0.574899 0 2.14778 0
364
+ O O330 1 0.34582734 0.21336188 0.47886769 1 -1.157292 0 -0.332824 -0.539641 0 2.17508 0
365
+ O O331 1 0.86506457 0.78158712 0.49542267 1 -1.161719 0 -0.354093 -0.522255 0 2.428856 0
366
+ O O332 1 0.81309529 0.97701260 0.65699320 1 -1.180953 0 -0.341236 -0.574944 0 2.1478 0
367
+ O O333 1 0.73448243 0.86695285 0.52112332 1 -1.16362 0 -0.332908 -0.539736 0 2.1749 0
368
+ O O334 1 0.63036109 0.13493845 0.91652442 1 -1.162815 0 -0.35398 -0.522126 0 2.428806 0
369
+ O O335 1 0.84388936 0.18689554 0.16391083 1 -1.170467 0 -0.341263 -0.574914 0 2.147836 0
370
+ O O336 1 0.78663075 0.26550671 0.13246812 1 -1.156565 0 -0.332818 -0.539636 0 2.175179 0
371
+ O O337 1 0.21841333 0.71383526 0.08347525 1 -1.169112 0 -0.353995 -0.522207 0 2.428749 0
372
+ O O338 1 0.02298194 0.67997747 0.83608596 1 -1.170782 0 -0.341229 -0.57493 0 2.147786 0
373
+ O O339 1 0.13304287 0.65416772 0.86752967 1 -1.161624 0 -0.33286 -0.539699 0 2.174956 0
374
+ O O340 1 0.96383713 0.96842162 0.58347811 1 -1.169774 0 -0.354004 -0.522131 0 2.428879 0
375
+ O O341 1 0.92996884 0.77298345 0.33608751 1 -1.171069 0 -0.34118 -0.574885 0 2.147658 0
376
+ O O342 1 0.90415075 0.88303957 0.36751954 1 -1.161108 0 -0.332913 -0.539728 0 2.175066 0
377
+ O O343 1 0.38495038 0.38035811 0.41652661 1 -1.162493 0 -0.354032 -0.522201 0 2.428932 0
378
+ O O344 1 0.43688835 0.59387276 0.66390835 1 -1.170477 0 -0.341203 -0.574953 0 2.147748 0
379
+ O O345 1 0.51552449 0.53664232 0.63247574 1 -1.156435 0 -0.332947 -0.539805 0 2.174865 0
380
+ O O346 1 0.61963959 0.03616252 0.00458702 1 -1.159201 0 -0.353996 -0.522148 0 2.429045 0
381
+ O O347 1 0.40611767 0.07003590 0.84301070 1 -1.176836 0 -0.341203 -0.574912 0 2.147717 0
382
+ O O348 1 0.46336719 0.09584044 0.97887877 1 -1.157356 0 -0.332872 -0.539722 0 2.174923 0
383
+ O O349 1 0.03157826 0.61505766 0.99541761 1 -1.161548 0 -0.35407 -0.522172 0 2.428968 0
384
+ O O350 1 0.22702034 0.56310455 0.15698743 1 -1.181201 0 -0.341224 -0.574988 0 2.147697 0
385
+ O O351 1 0.11695993 0.48448375 0.02111979 1 -1.163419 0 -0.332937 -0.539832 0 2.174786 0
qmof_database/relaxed_structures/qmof-739cca6.cif ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH4(CO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.98604544
5
+ _cell_length_b 6.34527784
6
+ _cell_length_c 8.96880064
7
+ _cell_angle_alpha 76.14970554
8
+ _cell_angle_beta 72.52299959
9
+ _cell_angle_gamma 78.87474719
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH4(CO3)2
12
+ _chemical_formula_sum 'Cd2 H8 C4 O12'
13
+ _cell_volume 312.78235047
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 0.70764544 0.05483217 0.35326105 1 0 1.279277 0 1.570049 0 0 1.104487 0 2.010581 0 0 1.160313 0 1.952287 0 0 0.77872 1.064224 0 2.050906 0
49
+ Cd Cd1 1 0.61291054 0.43901265 0.93882850 1 0 1.27559 0 1.565062 0 0 1.103741 0 2.003097 0 0 1.159729 0 1.944542 0 0 0.772851 1.063419 0 2.043583 0
50
+ H H2 1 0.97844318 0.70498576 0.19988477 1 0 0.445821 0 0.794479 0 0 0.423418 0 0.852451 0 0 0.431724 0 0.843606 0 0 0.328112 0.417474 0 0.858825 0
51
+ H H3 1 0.75865659 0.59389365 0.32948811 1 0 0.435244 0 0.868985 0 0 0.398743 0 0.939875 0 0 0.410749 0 0.922724 0 0 0.293789 0.390265 0 0.951951 0
52
+ H H4 1 0.26916898 0.91653246 0.45878762 1 0 0.429388 0 0.868526 0 0 0.398596 0 0.930456 0 0 0.410332 0 0.913406 0 0 0.289104 0.390218 0 0.942613 0
53
+ H H5 1 0.42551177 0.76072046 0.57474444 1 0 0.427136 0 0.873651 0 0 0.393879 0 0.939894 0 0 0.405852 0 0.922537 0 0 0.287484 0.385363 0 0.952218 0
54
+ H H6 1 0.90118058 0.72588502 0.71175402 1 0 0.423362 0 0.877409 0 0 0.390539 0 0.943557 0 0 0.402503 0 0.92613 0 0 0.286064 0.382021 0 0.955952 0
55
+ H H7 1 0.05746255 0.56632653 0.82421761 1 0 0.425395 0 0.872157 0 0 0.394621 0 0.934577 0 0 0.406155 0 0.917733 0 0 0.288344 0.386402 0 0.946567 0
56
+ H H8 1 0.63263381 0.73693734 0.11900518 1 0 0.421774 0 0.877052 0 0 0.394455 0 0.934096 0 0 0.405055 0 0.91874 0 0 0.287693 0.386894 0 0.945045 0
57
+ H H9 1 0.58874270 0.88241327 0.96113524 1 0 0.423531 0 0.880861 0 0 0.391646 0 0.945202 0 0 0.403163 0 0.928662 0 0 0.286359 0.383478 0 0.956905 0
58
+ C C10 1 0.63197182 0.36310433 0.59533263 1 0 0.563839 0 3.862215 0 0 0.513718 0 4.156813 0 0 0.54402 0 4.15026 0 0 0.219561 0.493017 0 4.160622 0
59
+ C C11 1 0.69830342 0.13232349 0.69301311 1 0 0.562914 0 3.87667 0 0 0.514206 0 4.169493 0 0 0.54437 0 4.163678 0 0 0.217874 0.49367 0 4.172687 0
60
+ C C12 1 0.22940002 0.16452017 0.20534382 1 0 0.558884 0 3.899397 0 0 0.509694 0 4.195094 0 0 0.540261 0 4.189221 0 0 0.210645 0.488818 0 4.198406 0
61
+ C C13 1 0.09549770 0.31020923 0.08408971 1 0 0.550263 0 3.906784 0 0 0.502498 0 4.201617 0 0 0.532691 0 4.196015 0 0 0.210691 0.481907 0 4.204729 0
62
+ O O14 1 0.67039758 0.37945490 0.44484292 1 0 -0.631531 0 2.088656 0 0 -0.563536 0 2.327181 0 0 -0.592373 0 2.3154 0 0 -0.314961 -0.543289 0 2.334664 0
63
+ O O15 1 0.54646332 0.51825320 0.66868805 1 0 -0.569553 0 2.07468 0 0 -0.503267 0 2.30034 0 0 -0.53 0 2.29125 0 0 -0.282999 -0.484622 0 2.306171 0
64
+ O O16 1 0.77502804 0.97561376 0.61971632 1 0 -0.581997 0 2.068835 0 0 -0.516471 0 2.296482 0 0 -0.543679 0 2.287317 0 0 -0.290731 -0.497422 0 2.302267 0
65
+ O O17 1 0.66954710 0.11753180 0.84157361 1 0 -0.617364 0 2.081167 0 0 -0.550405 0 2.316512 0 0 -0.579388 0 2.305846 0 0 -0.308643 -0.530077 0 2.323204 0
66
+ O O18 1 0.43383660 0.20811878 0.19071360 1 0 -0.624112 0 2.112546 0 0 -0.553679 0 2.369707 0 0 -0.584366 0 2.35954 0 0 -0.309348 -0.532055 0 2.37596 0
67
+ O O19 1 0.12447132 0.01702780 0.30941306 1 0 -0.601386 0 2.093403 0 0 -0.539343 0 2.32901 0 0 -0.566578 0 2.318365 0 0 -0.299892 -0.520267 0 2.335826 0
68
+ O O20 1 0.19698511 0.46143369 0.98203442 1 0 -0.597769 0 2.079264 0 0 -0.535337 0 2.313481 0 0 -0.562493 0 2.303057 0 0 -0.297941 -0.516328 0 2.320159 0
69
+ O O21 1 0.89000629 0.26818833 0.09956642 1 0 -0.626256 0 2.122407 0 0 -0.556157 0 2.380075 0 0 -0.586721 0 2.369971 0 0 -0.311189 -0.534633 0 2.386276 0
70
+ O O22 1 0.80834910 0.72983600 0.24740930 1 0 -0.835562 0 1.881013 0 0 -0.765324 0 2.075202 0 0 -0.788536 0 2.043961 0 0 -0.553557 -0.748852 0 2.096874 0
71
+ O O23 1 0.37975859 0.91390600 0.52276347 1 0 -0.849947 0 1.857341 0 0 -0.785387 0 2.041757 0 0 -0.810252 0 2.006336 0 0 -0.596345 -0.767758 0 2.066395 0
72
+ O O24 1 0.94871297 0.57098799 0.75893498 1 0 -0.848114 0 1.858966 0 0 -0.787662 0 2.038446 0 0 -0.811625 0 2.003257 0 0 -0.596883 -0.770669 0 2.062937 0
73
+ O O25 1 0.53624979 0.75135359 0.04342978 1 0 -0.838829 0 1.832777 0 0 -0.777673 0 2.014682 0 0 -0.800908 0 1.979786 0 0 -0.594802 -0.761195 0 2.039002 0
qmof_database/relaxed_structures/qmof-74eaa3d.cif ADDED
@@ -0,0 +1,234 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Al6H74C90O31
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.12678818
5
+ _cell_length_b 13.41939148
6
+ _cell_length_c 27.53064826
7
+ _cell_angle_alpha 90.41924485
8
+ _cell_angle_beta 89.27403267
9
+ _cell_angle_gamma 59.39321609
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Al6H74C90O31
12
+ _chemical_formula_sum 'Al6 H74 C90 O31'
13
+ _cell_volume 4173.11052209
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.84662147 0.56735755 0.49354422 1 2.500243 0 0.400104 1.688807 0 2.545469 0
35
+ Al Al1 1 0.58942396 0.59476051 0.49848394 1 2.482096 0 0.50439 1.658245 0 2.515516 0
36
+ Al Al2 1 0.60492983 0.80967555 0.49917328 1 2.47862 0 0.500043 1.654904 0 2.523067 0
37
+ Al Al3 1 0.82765680 0.08142949 0.98420060 1 2.492805 0 0.394977 1.685417 0 2.556633 0
38
+ Al Al4 1 0.07495390 0.07542747 0.98405891 1 2.478628 0 0.504564 1.660992 0 2.508634 0
39
+ Al Al5 1 0.08065968 0.84892782 0.98469268 1 2.479162 0 0.503085 1.66224 0 2.507739 0
40
+ H H6 1 0.50003366 0.80937723 0.17922501 1 0.060301 0 0.100175 0.104755 0 0.986826 0
41
+ H H7 1 0.17216788 0.83111448 0.22146303 1 0.020943 0 0.090545 0.085013 0 1.020296 0
42
+ H H8 1 0.79659759 0.00311880 0.21051010 1 0.057379 0 0.094809 0.098969 0 1.01575 0
43
+ H H9 1 0.96012043 0.38462833 0.19725408 1 0.031652 0 0.09466 0.091216 0 0.985438 0
44
+ H H10 1 0.36449776 0.67158331 0.77686981 1 0.060286 0 0.104426 0.102753 0 1.002368 0
45
+ H H11 1 0.67966789 0.95392450 0.78129500 1 0.020986 0 0.102187 0.100359 0 1.005529 0
46
+ H H12 1 0.99541165 0.32633115 0.76896503 1 0.059193 0 0.101322 0.099351 0 1.005385 0
47
+ H H13 1 0.32347677 0.69325183 0.86578517 1 0.100786 0 0.114951 0.117866 0 0.979243 0
48
+ H H14 1 0.71204685 0.97377328 0.86908418 1 0.108078 0 0.119074 0.126144 0 0.974499 0
49
+ H H15 1 0.02122591 0.27833732 0.85683111 1 0.086302 0 0.110101 0.112503 0 0.987189 0
50
+ H H16 1 0.34774073 0.98742541 0.71017210 1 0.081892 0 0.099693 0.099168 0 1.024012 0
51
+ H H17 1 0.86894285 0.65462677 0.18620123 1 0.018386 0 0.096016 0.095857 0 0.997054 0
52
+ H H18 1 0.00085861 0.66232685 0.70619383 1 0.036606 0 0.09723 0.096704 0 1.024688 0
53
+ H H19 1 0.67036283 0.34403533 0.71238901 1 0.039788 0 0.098189 0.097429 0 1.023976 0
54
+ H H20 1 0.21739569 0.04068929 0.76728065 1 0.064602 0 0.102022 0.100865 0 1.012427 0
55
+ H H21 1 0.05730907 0.75042859 0.75710160 1 0.043086 0 0.09932 0.096955 0 1.01523 0
56
+ H H22 1 0.76445400 0.18690601 0.75769555 1 0.050857 0 0.101388 0.099648 0 1.008693 0
57
+ H H23 1 0.18818708 0.05908763 0.85651813 1 0.133523 0 0.110186 0.11181 0 1.015655 0
58
+ H H24 1 0.08759772 0.76161712 0.84539992 1 0.069893 0 0.103856 0.105314 0 1.021708 0
59
+ H H25 1 0.78384296 0.14772158 0.84630704 1 0.085777 0 0.11261 0.118453 0 1.002912 0
60
+ H H26 1 0.29523972 0.69623886 0.70026033 1 0.047618 0 0.10245 0.101592 0 1.007248 0
61
+ H H27 1 0.69077727 0.00278796 0.70311472 1 0.051675 0 0.099465 0.098039 0 1.010862 0
62
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226
+ O O192 1 0.69106839 0.84464371 0.45551822 1 -1.26658 0 -0.246048 -0.615107 0 2.240643 0
227
+ O O193 1 0.83786398 0.98898422 0.04171024 1 -1.225452 0 -0.211216 -0.562615 0 2.294764 0
228
+ O O194 1 0.00346247 0.19500562 0.02912493 1 -1.251007 0 -0.243935 -0.605323 0 2.219126 0
229
+ O O195 1 0.18453405 0.82150389 0.03654030 1 -1.249224 0 -0.231741 -0.596655 0 2.241225 0
230
+ O O196 1 0.84405735 0.66207997 0.43993401 1 -1.220714 0 -0.200187 -0.530111 0 2.272089 0
231
+ O O197 1 0.64534428 0.48528967 0.44861382 1 -1.252712 0 -0.2457 -0.608541 0 2.223786 0
232
+ O O198 1 0.49749735 0.84859003 0.44745278 1 -1.24125 0 -0.230945 -0.590562 0 2.241624 0
233
+ O O199 1 0.00183440 0.48702142 0.49018537 1 -1.379394 0 -0.578594 -0.993471 0 1.809887 0
234
+ O O200 1 0.67259830 0.15483485 0.98396215 1 -1.370088 0 -0.579642 -0.997631 0 1.791557 0
qmof_database/relaxed_structures/qmof-79f0fab.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_EuH21C30(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.19661310
5
+ _cell_length_b 10.47190332
6
+ _cell_length_c 14.20496182
7
+ _cell_angle_alpha 105.45262987
8
+ _cell_angle_beta 91.73091648
9
+ _cell_angle_gamma 105.60853160
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural EuH21C30(N2O3)2
12
+ _chemical_formula_sum 'Eu2 H42 C60 N8 O12'
13
+ _cell_volume 1262.27197595
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
+ Eu Eu0 1 0.05048888 0.18468455 0.09830436 1 0 2.181273 0 1.70879 0 0 2.010203 0 2.202131 0 0 2.061908 0 2.158282 0 0 1.497051 1.97064 0 2.23686 0
49
+ Eu Eu1 1 0.94951160 0.81531654 0.90169575 1 0 2.181285 0 1.708783 0 0 2.010207 0 2.202131 0 0 2.06192 0 2.158271 0 0 1.497047 1.970645 0 2.236861 0
50
+ H H2 1 0.34669702 0.37253474 0.32319560 1 0 0.327603 0 0.90755 0 0 0.308781 0 0.97123 0 0 0.317685 0 0.96334 0 0 0.315433 0.302678 0 0.975952 0
51
+ H H3 1 0.65330387 0.62746763 0.67680525 1 0 0.327591 0 0.907568 0 0 0.308724 0 0.971292 0 0 0.317624 0 0.963409 0 0 0.315437 0.302624 0 0.976014 0
52
+ H H4 1 0.10297069 0.10208587 0.31248798 1 0 0.078337 0 0.966738 0 0 0.082191 0 1.038876 0 0 0.085158 0 1.036064 0 0 0.116666 0.082213 0 1.036147 0
53
+ H H5 1 0.89702937 0.89791393 0.68751141 1 0 0.078351 0 0.966728 0 0 0.082212 0 1.03885 0 0 0.085177 0 1.03604 0 0 0.11667 0.08223 0 1.036126 0
54
+ H H6 1 0.99546772 0.07984978 0.46862738 1 0 0.096682 0 0.963091 0 0 0.108885 0 1.019441 0 0 0.1116 0 1.019408 0 0 0.10524 0.106663 0 1.020233 0
55
+ H H7 1 0.00453167 0.92015131 0.53137273 1 0 0.096671 0 0.96307 0 0 0.108862 0 1.019443 0 0 0.111585 0 1.0194 0 0 0.105234 0.106639 0 1.020235 0
56
+ H H8 1 0.74996916 0.13813315 0.50321312 1 0 0.103787 0 0.94995 0 0 0.11525 0 1.009923 0 0 0.117659 0 1.008818 0 0 0.108867 0.112785 0 1.012532 0
57
+ H H9 1 0.25003252 0.86186824 0.49678774 1 0 0.103744 0 0.949992 0 0 0.115219 0 1.009951 0 0 0.117628 0 1.008845 0 0 0.108862 0.112761 0 1.012551 0
58
+ H H10 1 0.47080086 0.42458115 0.18141399 1 0 0.108215 0 0.946387 0 0 0.120204 0 1.002941 0 0 0.122902 0 1.000934 0 0 0.11563 0.118554 0 1.004151 0
59
+ H H11 1 0.52920070 0.57541995 0.81858613 1 0 0.10823 0 0.94638 0 0 0.120215 0 1.002943 0 0 0.122912 0 1.000936 0 0 0.115627 0.118568 0 1.004151 0
60
+ H H12 1 0.63190542 0.46992012 0.04728607 1 0 0.115233 0 0.925141 0 0 0.128807 0 0.974392 0 0 0.132292 0 0.973279 0 0 0.117653 0.126157 0 0.975722 0
61
+ H H13 1 0.36809475 0.53007998 0.95271405 1 0 0.115238 0 0.925132 0 0 0.128811 0 0.974382 0 0 0.132295 0 0.973271 0 0 0.117657 0.126162 0 0.975712 0
62
+ H H14 1 0.85885157 0.38176445 0.02699445 1 0 0.086502 0 0.965926 0 0 0.092095 0 1.035053 0 0 0.095447 0 1.030833 0 0 0.122276 0.08954 0 1.038451 0
63
+ H H15 1 0.14114710 0.61823435 0.97300493 1 0 0.086493 0 0.965919 0 0 0.092103 0 1.035026 0 0 0.095414 0 1.030857 0 0 0.12227 0.089547 0 1.038425 0
64
+ H H16 1 0.21604066 0.46378308 0.44611922 1 0 0.098386 0 0.945703 0 0 0.110336 0 1.006927 0 0 0.113663 0 1.004903 0 0 0.102804 0.107529 0 1.009641 0
65
+ H H17 1 0.78395981 0.53621801 0.55388090 1 0 0.098396 0 0.945697 0 0 0.110318 0 1.006944 0 0 0.113676 0 1.004881 0 0 0.102804 0.107511 0 1.009657 0
66
+ H H18 1 0.04483611 0.51326286 0.57417390 1 0 0.085517 0 0.969508 0 0 0.097871 0 1.029225 0 0 0.100004 0 1.029085 0 0 0.099442 0.096744 0 1.02856 0
67
+ H H19 1 0.95516418 0.48673753 0.42582695 1 0 0.085517 0 0.96952 0 0 0.09787 0 1.02924 0 0 0.100002 0 1.029098 0 0 0.099444 0.096743 0 1.028575 0
68
+ H H20 1 0.03002116 0.41061771 0.71206138 1 0 0.090896 0 0.971137 0 0 0.10252 0 1.03215 0 0 0.104111 0 1.033232 0 0 0.097396 0.101552 0 1.031008 0
69
+ H H21 1 0.96997901 0.58938239 0.28793873 1 0 0.090897 0 0.971134 0 0 0.102522 0 1.032146 0 0 0.104113 0 1.033228 0 0 0.097397 0.101553 0 1.031004 0
70
+ H H22 1 0.35368715 0.19868972 0.59443843 1 0 0.094692 0 0.984659 0 0 0.104074 0 1.052541 0 0 0.106692 0 1.051517 0 0 0.1 0.102746 0 1.052557 0
71
+ H H23 1 0.64631273 0.80130939 0.40556169 1 0 0.09468 0 0.984655 0 0 0.104052 0 1.052554 0 0 0.10667 0 1.051529 0 0 0.099991 0.102725 0 1.052569 0
72
+ H H24 1 0.16963416 0.30752801 0.81671005 1 0 0.115269 0 0.949622 0 0 0.136042 0 1.010881 0 0 0.137093 0 1.011461 0 0 0.09446 0.13573 0 1.009489 0
73
+ H H25 1 0.83036504 0.69247237 0.18329080 1 0 0.11526 0 0.949601 0 0 0.136041 0 1.010849 0 0 0.137092 0 1.011427 0 0 0.094444 0.135729 0 1.009456 0
74
+ H H26 1 0.29043495 0.20883060 0.76060990 1 0 0.105341 0 0.952519 0 0 0.128165 0 1.011948 0 0 0.129055 0 1.012674 0 0 0.089577 0.128455 0 1.009748 0
75
+ H H27 1 0.70956523 0.79116950 0.23939021 1 0 0.105333 0 0.952535 0 0 0.128169 0 1.011949 0 0 0.129057 0 1.012674 0 0 0.089586 0.128458 0 1.009748 0
76
+ H H28 1 0.09066120 0.14087200 0.73488192 1 0 0.10408 0 0.968752 0 0 0.125049 0 1.03355 0 0 0.125064 0 1.03542 0 0 0.088412 0.125389 0 1.03149 0
77
+ H H29 1 0.90933989 0.85912741 0.26511894 1 0 0.104123 0 0.968782 0 0 0.125096 0 1.033567 0 0 0.12511 0 1.035437 0 0 0.088437 0.125435 0 1.031508 0
78
+ H H30 1 0.65105400 0.96690521 0.70190437 1 0 0.096417 0 0.977006 0 0 0.101192 0 1.04873 0 0 0.104416 0 1.047139 0 0 0.100495 0.098581 0 1.05046 0
79
+ H H31 1 0.34894508 0.03309488 0.29809574 1 0 0.096412 0 0.976997 0 0 0.101182 0 1.048733 0 0 0.104405 0 1.047143 0 0 0.100481 0.098574 0 1.050456 0
80
+ H H32 1 0.53746980 0.08707623 0.60240162 1 0 0.091715 0 0.959307 0 0 0.097608 0 1.029099 0 0 0.1015 0 1.026414 0 0 0.098801 0.09506 0 1.030723 0
81
+ H H33 1 0.46253038 0.91292387 0.39759850 1 0 0.091744 0 0.959261 0 0 0.097623 0 1.029067 0 0 0.101515 0 1.02638 0 0 0.098827 0.095074 0 1.030694 0
82
+ H H34 1 0.60574550 0.34268696 0.64975690 1 0 0.098714 0 0.964296 0 0 0.102353 0 1.038704 0 0 0.106373 0 1.035468 0 0 0.100545 0.09918 0 1.041573 0
83
+ H H35 1 0.39425497 0.65731413 0.35024322 1 0 0.098726 0 0.96431 0 0 0.10237 0 1.038708 0 0 0.10639 0 1.035471 0 0 0.100547 0.099197 0 1.041575 0
84
+ H H36 1 0.90809181 0.36097612 0.89313764 1 0 0.114582 0 0.960764 0 0 0.121853 0 1.025814 0 0 0.126013 0 1.02182 0 0 0.114213 0.118643 0 1.029013 0
85
+ H H37 1 0.09190855 0.63902468 0.10686174 1 0 0.114569 0 0.960771 0 0 0.121819 0 1.025853 0 0 0.125983 0 1.021853 0 0 0.114206 0.118609 0 1.02905 0
86
+ H H38 1 0.37286292 0.05826205 0.82867335 1 0 0.133692 0 0.951071 0 0 0.150425 0 1.015837 0 0 0.152274 0 1.016409 0 0 0.098077 0.149159 0 1.015276 0
87
+ H H39 1 0.62713714 0.94173775 0.17132603 1 0 0.133677 0 0.951131 0 0 0.150419 0 1.01588 0 0 0.152269 0 1.016453 0 0 0.098072 0.149153 0 1.015319 0
88
+ H H40 1 0.43941202 0.99962883 0.92213305 1 0 0.141443 0 0.928219 0 0 0.162195 0 0.983484 0 0 0.164438 0 0.983175 0 0 0.104194 0.160613 0 0.98362 0
89
+ H H41 1 0.56058748 0.00037255 0.07786780 1 0 0.141463 0 0.928207 0 0 0.162215 0 0.983478 0 0 0.164458 0 0.983169 0 0 0.104211 0.160634 0 0.983613 0
90
+ H H42 1 0.50716389 0.17900031 0.92775630 1 0 0.13317 0 0.952891 0 0 0.150398 0 1.014465 0 0 0.151884 0 1.015461 0 0 0.095089 0.149477 0 1.013682 0
91
+ H H43 1 0.49283520 0.82099978 0.07224381 1 0 0.133175 0 0.952887 0 0 0.150404 0 1.014461 0 0 0.151891 0 1.015457 0 0 0.09509 0.149483 0 1.013677 0
92
+ C C44 1 0.99826343 0.12841375 0.33035098 1 0 0.137829 0 3.730297 0 0 0.106947 0 3.995172 0 0 0.114592 0 4.010127 0 0 0.051797 0.10341 0 3.979868 0
93
+ C C45 1 0.00173663 0.87158606 0.66964840 1 0 0.137832 0 3.730274 0 0 0.106955 0 3.995137 0 0 0.114602 0 4.010092 0 0 0.051805 0.103422 0 3.979833 0
94
+ C C46 1 0.93543178 0.11345173 0.41699659 1 0 -0.11255 0 3.754429 0 0 -0.123986 0 4.005423 0 0 -0.129986 0 4.026431 0 0 -0.0822 -0.120783 0 3.99233 0
95
+ C C47 1 0.06456731 0.88654836 0.58300352 1 0 -0.112523 0 3.754399 0 0 -0.12396 0 4.005406 0 0 -0.129966 0 4.02641 0 0 -0.082197 -0.120757 0 3.992313 0
96
+ C C48 1 0.80146063 0.14598827 0.43611467 1 0 -0.03033 0 3.676146 0 0 -0.053243 0 3.918449 0 0 -0.050659 0 3.935654 0 0 -0.063271 -0.056745 0 3.910041 0
97
+ C C49 1 0.19853834 0.85401153 0.56388471 1 0 -0.030324 0 3.676065 0 0 -0.053236 0 3.918377 0 0 -0.050654 0 3.935585 0 0 -0.063263 -0.056745 0 3.909965 0
98
+ C C50 1 0.73363894 0.19624804 0.36888794 1 0 -0.021956 0 3.77653 0 0 -0.009412 0 4.007829 0 0 -0.01213 0 4.031331 0 0 0.002765 -0.009496 0 3.993692 0
99
+ C C51 1 0.26636124 0.80375206 0.63111218 1 0 -0.021876 0 3.776402 0 0 -0.009354 0 4.007735 0 0 -0.012072 0 4.031237 0 0 0.002768 -0.009437 0 3.993598 0
100
+ C C52 1 0.59943926 0.23982132 0.38348326 1 0 0.090587 0 3.873372 0 0 0.084036 0 4.13371 0 0 0.084856 0 4.158205 0 0 0.085279 0.082135 0 4.120102 0
101
+ C C53 1 0.40056219 0.76017948 0.61651612 1 0 0.090549 0 3.873341 0 0 0.084002 0 4.133694 0 0 0.084821 0 4.158189 0 0 0.085283 0.082102 0 4.120084 0
102
+ C C54 1 0.54303843 0.29813078 0.31755771 1 0 0.113968 0 3.786342 0 0 0.094741 0 4.042691 0 0 0.098289 0 4.065193 0 0 0.098024 0.09303 0 4.028111 0
103
+ C C55 1 0.45696295 0.70186962 0.68244315 1 0 0.114038 0 3.786292 0 0 0.094796 0 4.042644 0 0 0.098344 0 4.065148 0 0 0.098047 0.093085 0 4.028063 0
104
+ C C56 1 0.61563216 0.31995968 0.23373581 1 0 -0.03357 0 3.785061 0 0 -0.020351 0 4.021905 0 0 -0.023842 0 4.044761 0 0 0.003818 -0.017701 0 4.005689 0
105
+ C C57 1 0.38436843 0.68004170 0.76626504 1 0 -0.033575 0 3.785149 0 0 -0.02035 0 4.021986 0 0 -0.023845 0 4.044853 0 0 0.003847 -0.017692 0 4.005774 0
106
+ C C58 1 0.57181773 0.38963499 0.17064083 1 0 -0.002552 0 3.658343 0 0 -0.030724 0 3.909806 0 0 -0.025705 0 3.92428 0 0 -0.053867 -0.034223 0 3.899744 0
107
+ C C59 1 0.42818244 0.61036511 0.82935929 1 0 -0.002634 0 3.658413 0 0 -0.030824 0 3.909896 0 0 -0.025803 0 3.924371 0 0 -0.0539 -0.034323 0 3.899833 0
108
+ C C60 1 0.65940104 0.41349682 0.09633475 1 0 -0.10868 0 3.720119 0 0 -0.120439 0 3.976583 0 0 -0.126569 0 3.994625 0 0 -0.074523 -0.117071 0 3.965052 0
109
+ C C61 1 0.34059902 0.58650299 0.90366464 1 0 -0.10866 0 3.720132 0 0 -0.120416 0 3.976598 0 0 -0.126542 0 3.994629 0 0 -0.074525 -0.117047 0 3.965067 0
110
+ C C62 1 0.78701957 0.36416270 0.08430648 1 0 0.150871 0 3.699968 0 0 0.117165 0 3.963893 0 0 0.125431 0 3.978961 0 0 0.056978 0.111614 0 3.953993 0
111
+ C C63 1 0.21298031 0.63583640 0.91569364 1 0 0.150913 0 3.699905 0 0 0.117202 0 3.96382 0 0 0.125497 0 3.978901 0 0 0.057005 0.111652 0 3.953918 0
112
+ C C64 1 0.74809095 0.27421090 0.21694312 1 0 0.137792 0 3.764306 0 0 0.130232 0 4.011717 0 0 0.134841 0 4.032793 0 0 0.12164 0.128711 0 3.995791 0
113
+ C C65 1 0.25190911 0.72578890 0.78305627 1 0 0.137823 0 3.764314 0 0 0.130289 0 4.011668 0 0 0.134898 0 4.032745 0 0 0.121621 0.128744 0 3.995782 0
114
+ C C66 1 0.80655160 0.21149158 0.28385204 1 0 0.134962 0 3.753537 0 0 0.129556 0 3.999476 0 0 0.133762 0 4.019573 0 0 0.11982 0.127321 0 3.985373 0
115
+ C C67 1 0.19344846 0.78850822 0.71614734 1 0 0.134944 0 3.753549 0 0 0.129544 0 3.999468 0 0 0.133752 0 4.019565 0 0 0.119861 0.127315 0 3.985368 0
116
+ C C68 1 0.40692449 0.29877424 0.44378373 1 0 0.329178 0 3.75533 0 0 0.298417 0 4.029509 0 0 0.312322 0 4.044511 0 0 0.217573 0.28924 0 4.017543 0
117
+ C C69 1 0.59307568 0.70122586 0.55621638 1 0 0.329159 0 3.755351 0 0 0.29839 0 4.029531 0 0 0.312294 0 4.044532 0 0 0.217561 0.289214 0 4.017562 0
118
+ C C70 1 0.29647953 0.32674116 0.51208294 1 0 -0.009467 0 3.831098 0 0 0.009479 0 4.070443 0 0 0.007226 0 4.093783 0 0 -0.013295 0.011347 0 4.052978 0
119
+ C C71 1 0.70352204 0.67325994 0.48791718 1 0 -0.009498 0 3.831152 0 0 0.009457 0 4.070491 0 0 0.007199 0 4.093843 0 0 -0.013321 0.011323 0 4.053023 0
120
+ C C72 1 0.20810541 0.41519648 0.50561611 1 0 -0.099762 0 3.725347 0 0 -0.128587 0 3.985226 0 0 -0.130138 0 4.005209 0 0 -0.094117 -0.128754 0 3.972522 0
121
+ C C73 1 0.79189477 0.58480362 0.49438400 1 0 -0.09978 0 3.725363 0 0 -0.128586 0 3.985247 0 0 -0.130159 0 4.005221 0 0 -0.094121 -0.128753 0 3.972543 0
122
+ C C74 1 0.11160626 0.44270330 0.57737468 1 0 -0.070663 0 3.801611 0 0 -0.084751 0 4.061555 0 0 -0.086432 0 4.083339 0 0 -0.095695 -0.0836 0 4.046544 0
123
+ C C75 1 0.88839282 0.55729679 0.42262544 1 0 -0.070673 0 3.801597 0 0 -0.084758 0 4.061534 0 0 -0.086439 0 4.083328 0 0 -0.095694 -0.083607 0 4.046523 0
124
+ C C76 1 0.10306221 0.38484494 0.65547373 1 0 -0.119392 0 3.714922 0 0 -0.142126 0 3.960869 0 0 -0.1449 0 3.983497 0 0 -0.093463 -0.138403 0 3.944859 0
125
+ C C77 1 0.89693797 0.61515516 0.34452639 1 0 -0.119386 0 3.714879 0 0 -0.142119 0 3.960822 0 0 -0.144897 0 3.98345 0 0 -0.093459 -0.138397 0 3.94481 0
126
+ C C78 1 0.19057459 0.29645105 0.66350593 1 0 0.138672 0 3.782657 0 0 0.168603 0 4.01622 0 0 0.168737 0 4.041582 0 0 -0.010269 0.168482 0 3.998418 0
127
+ C C79 1 0.80942588 0.70355004 0.33649419 1 0 0.138689 0 3.782651 0 0 0.16862 0 4.016218 0 0 0.168755 0 4.041579 0 0 -0.010264 0.168499 0 3.998413 0
128
+ C C80 1 0.28488663 0.26741270 0.59060303 1 0 -0.165284 0 3.709966 0 0 -0.19168 0 3.947591 0 0 -0.195093 0 3.969348 0 0 -0.093091 -0.188176 0 3.931507 0
129
+ C C81 1 0.71511354 0.73258740 0.40939708 1 0 -0.165231 0 3.709984 0 0 -0.191629 0 3.947602 0 0 -0.195039 0 3.969358 0 0 -0.093066 -0.188123 0 3.931515 0
130
+ C C82 1 0.18545274 0.23587361 0.74847853 1 0 -0.332555 0 3.71929 0 0 -0.4125 0 3.951428 0 0 -0.414811 0 3.962778 0 0 -0.24133 -0.410891 0 3.941352 0
131
+ C C83 1 0.81454785 0.76412778 0.25152232 1 0 -0.332602 0 3.719326 0 0 -0.412568 0 3.951468 0 0 -0.414876 0 3.962817 0 0 -0.241353 -0.410958 0 3.941391 0
132
+ C C84 1 0.85918855 0.09127657 0.86763869 1 0 0.708919 0 3.85371 0 0 0.661665 0 4.143962 0 0 0.697496 0 4.132646 0 0 0.234058 0.637549 0 4.150966 0
133
+ C C85 1 0.14081278 0.90872394 0.13235996 1 0 0.70892 0 3.853657 0 0 0.661651 0 4.143933 0 0 0.697482 0 4.132615 0 0 0.234024 0.637536 0 4.150937 0
134
+ C C86 1 0.78665035 0.15667982 0.80461086 1 0 -0.081453 0 3.757608 0 0 -0.053521 0 3.986114 0 0 -0.063353 0 4.009026 0 0 -0.018517 -0.048186 0 3.971763 0
135
+ C C87 1 0.21334982 0.84332028 0.19538926 1 0 -0.081441 0 3.757584 0 0 -0.053504 0 3.986092 0 0 -0.063336 0 4.009004 0 0 -0.018506 -0.048169 0 3.971741 0
136
+ C C88 1 0.68202047 0.07942585 0.72205216 1 0 -0.052014 0 3.703797 0 0 -0.077055 0 3.948271 0 0 -0.074138 0 3.966897 0 0 -0.078828 -0.078871 0 3.93631 0
137
+ C C89 1 0.31797970 0.92057425 0.27794795 1 0 -0.051992 0 3.703798 0 0 -0.077033 0 3.948264 0 0 -0.074116 0 3.96689 0 0 -0.078807 -0.078848 0 3.936304 0
138
+ C C90 1 0.61781763 0.14725654 0.66723254 1 0 -0.089588 0 3.768076 0 0 -0.099807 0 4.025409 0 0 -0.104894 0 4.045923 0 0 -0.092473 -0.09643 0 4.010377 0
139
+ C C91 1 0.38218285 0.85274455 0.33276757 1 0 -0.089578 0 3.768019 0 0 -0.099787 0 4.025354 0 0 -0.104871 0 4.045867 0 0 -0.0925 -0.096412 0 4.010322 0
140
+ C C92 1 0.65560155 0.29181887 0.69427925 1 0 -0.053727 0 3.706483 0 0 -0.081711 0 3.957413 0 0 -0.078782 0 3.975161 0 0 -0.077406 -0.082863 0 3.944744 0
141
+ C C93 1 0.34439862 0.70818123 0.30572087 1 0 -0.053814 0 3.70652 0 0 -0.081795 0 3.957443 0 0 -0.078866 0 3.97519 0 0 -0.077419 -0.082948 0 3.944776 0
142
+ C C94 1 0.75794339 0.36930632 0.77781525 1 0 -0.075736 0 3.769725 0 0 -0.047858 0 3.998972 0 0 -0.057458 0 4.021895 0 0 -0.020793 -0.041922 0 3.983597 0
143
+ C C95 1 0.24205679 0.63069378 0.22218487 1 0 -0.075715 0 3.769736 0 0 -0.04784 0 3.998974 0 0 -0.05744 0 4.021899 0 0 -0.020798 -0.041905 0 3.983597 0
144
+ C C96 1 0.82388566 0.30056514 0.83090408 1 0 -0.060403 0 3.701006 0 0 -0.097041 0 3.947641 0 0 -0.093748 0 3.965771 0 0 -0.071122 -0.099442 0 3.93603 0
145
+ C C97 1 0.17611560 0.69943497 0.16909604 1 0 -0.060399 0 3.701014 0 0 -0.097027 0 3.947667 0 0 -0.093732 0 3.965789 0 0 -0.071115 -0.099428 0 3.936054 0
146
+ C C98 1 0.80451555 0.52372873 0.81550267 1 0 0.6391 0 3.927555 0 0 0.593745 0 4.21944 0 0 0.627868 0 4.210925 0 0 0.19587 0.570938 0 4.223891 0
147
+ C C99 1 0.19548463 0.47627137 0.18449745 1 0 0.639135 0 3.927492 0 0 0.593795 0 4.219357 0 0 0.627918 0 4.210839 0 0 0.195892 0.570986 0 4.223806 0
148
+ C C100 1 0.27867963 0.11292659 0.96516406 1 0 0.79738 0 3.798458 0 0 0.766711 0 4.075589 0 0 0.801486 0 4.064419 0 0 0.221124 0.742949 0 4.082134 0
149
+ C C101 1 0.72132073 0.88707420 0.03483532 1 0 0.797381 0 3.798502 0 0 0.766702 0 4.075642 0 0 0.801479 0 4.064473 0 0 0.221159 0.74294 0 4.082186 0
150
+ C C102 1 0.40829577 0.08747109 0.90779140 1 0 -0.441907 0 3.630768 0 0 -0.516053 0 3.859018 0 0 -0.523059 0 3.861663 0 0 -0.239038 -0.511109 0 3.856746 0
151
+ C C103 1 0.59170458 0.91252971 0.09220798 1 0 -0.441926 0 3.630833 0 0 -0.516085 0 3.859093 0 0 -0.523091 0 3.86174 0 0 -0.23907 -0.511141 0 3.856819 0
152
+ N N104 1 0.93641592 0.17507239 0.26512721 1 0 -0.423068 0 3.236958 0 0 -0.376402 0 3.509456 0 0 -0.389539 0 3.526049 0 0 -0.36607 -0.366382 0 3.496039 0
153
+ N N105 1 0.06358414 0.82492741 0.73487218 1 0 -0.423094 0 3.236955 0 0 -0.376432 0 3.509452 0 0 -0.389572 0 3.526046 0 0 -0.366097 -0.366411 0 3.49603 0
154
+ N N106 1 0.82913661 0.29468605 0.14143008 1 0 -0.434818 0 3.259271 0 0 -0.384389 0 3.528689 0 0 -0.399265 0 3.547329 0 0 -0.375347 -0.374495 0 3.515487 0
155
+ N N107 1 0.17086357 0.70531405 0.85857004 1 0 -0.434854 0 3.25919 0 0 -0.384432 0 3.528601 0 0 -0.399306 0 3.547225 0 0 -0.37535 -0.37453 0 3.515405 0
156
+ N N108 1 0.51410914 0.24035907 0.46098167 1 0 -0.440976 0 2.967581 0 0 -0.409181 0 3.239382 0 0 -0.423872 0 3.254538 0 0 -0.335664 -0.401327 0 3.231327 0
157
+ N N109 1 0.48589104 0.75964103 0.53901844 1 0 -0.440985 0 2.967615 0 0 -0.409191 0 3.239423 0 0 -0.423879 0 3.254574 0 0 -0.335679 -0.401336 0 3.231365 0
158
+ N N110 1 0.42025245 0.33466669 0.35703852 1 0 -0.364389 0 3.327825 0 0 -0.306083 0 3.562624 0 0 -0.323241 0 3.574848 0 0 -0.365682 -0.2938 0 3.551319 0
159
+ N N111 1 0.57974761 0.66533312 0.64296087 1 0 -0.364385 0 3.327809 0 0 -0.306022 0 3.562643 0 0 -0.323179 0 3.574874 0 0 -0.365694 -0.293745 0 3.551338 0
160
+ O O112 1 0.94232707 0.17379461 0.94449290 1 0 -0.720478 0 2.099392 0 0 -0.667856 0 2.357391 0 0 -0.693722 0 2.34804 0 0 -0.395873 -0.649488 0 2.362981 0
161
+ O O113 1 0.05767329 0.82620619 0.05550649 1 0 -0.720504 0 2.099369 0 0 -0.667873 0 2.357369 0 0 -0.693745 0 2.348034 0 0 -0.395866 -0.649505 0 2.362959 0
162
+ O O114 1 0.83343611 0.96006488 0.84072325 1 0 -0.722235 0 2.020408 0 0 -0.671422 0 2.274761 0 0 -0.695808 0 2.263434 0 0 -0.38962 -0.654881 0 2.281904 0
163
+ O O115 1 0.16656395 0.03993492 0.15927613 1 0 -0.722225 0 2.020424 0 0 -0.6714 0 2.27477 0 0 -0.695788 0 2.263451 0 0 -0.389606 -0.65486 0 2.281914 0
164
+ O O116 1 0.87113388 0.57697626 0.90259940 1 0 -0.674181 0 2.019128 0 0 -0.626202 0 2.261827 0 0 -0.651096 0 2.254063 0 0 -0.38058 -0.608745 0 2.26649 0
165
+ O O117 1 0.12886521 0.42302383 0.09740072 1 0 -0.674186 0 2.01911 0 0 -0.626205 0 2.261791 0 0 -0.651098 0 2.254028 0 0 -0.380587 -0.608748 0 2.266454 0
166
+ O O118 1 0.78245677 0.60043444 0.76240388 1 0 -0.708201 0 1.954964 0 0 -0.661571 0 2.19768 0 0 -0.685058 0 2.187064 0 0 -0.357168 -0.645331 0 2.20356 0
167
+ O O119 1 0.21754449 0.39956567 0.23759624 1 0 -0.708216 0 1.954936 0 0 -0.661612 0 2.197658 0 0 -0.6851 0 2.187042 0 0 -0.357176 -0.645369 0 2.203535 0
168
+ O O120 1 0.29479113 0.22635774 0.03033325 1 0 -0.690479 0 1.942084 0 0 -0.643534 0 2.170891 0 0 -0.668599 0 2.163094 0 0 -0.372497 -0.625643 0 2.176145 0
169
+ O O121 1 0.70520784 0.77364206 0.96966613 1 0 -0.690489 0 1.942094 0 0 -0.64353 0 2.170895 0 0 -0.668597 0 2.163096 0 0 -0.372512 -0.625642 0 2.176155 0
170
+ O O122 1 0.15169099 0.01689242 0.94742527 1 0 -0.840397 0 2.144058 0 0 -0.780307 0 2.40204 0 0 -0.808239 0 2.392815 0 0 -0.439267 -0.760054 0 2.407285 0
171
+ O O123 1 0.84831016 0.98310740 0.05257412 1 0 -0.840386 0 2.144058 0 0 -0.780292 0 2.402038 0 0 -0.808219 0 2.392805 0 0 -0.439264 -0.760039 0 2.407286 0
qmof_database/relaxed_structures/qmof-7c271cd.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H22C21N2O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.32455679
5
+ _cell_length_b 8.91303240
6
+ _cell_length_c 16.20491843
7
+ _cell_angle_alpha 85.93605915
8
+ _cell_angle_beta 74.55906473
9
+ _cell_angle_gamma 86.76832920
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H22C21N2O11
12
+ _chemical_formula_sum 'Zn2 H22 C21 N2 O11'
13
+ _cell_volume 1016.39866208
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.69939891 0.51630876 0.46405502 1 1.278396 0 0.676091 0.81413 0 2.406751 0
35
+ Zn Zn1 1 0.30756537 0.48569741 0.53698748 1 1.283966 0 0.6745 0.814476 0 2.408077 0
36
+ H H2 1 0.74147913 0.66100664 0.89774231 1 0.059187 0 0.103326 0.11687 0 0.978261 0
37
+ H H3 1 0.39172462 0.72936815 0.94118764 1 0.019907 0 0.099434 0.109313 0 0.978237 0
38
+ H H4 1 0.22203353 0.59373394 0.94173790 1 0.038786 0 0.102668 0.114252 0 0.985587 0
39
+ H H5 1 0.64156205 0.29836789 0.05595241 1 0.017831 0 0.101093 0.035859 0 0.967274 0
40
+ H H6 1 0.57142561 0.26052934 0.92494609 1 0.035087 0 0.095531 0.102974 0 0.983599 0
41
+ H H7 1 0.91027248 0.79588322 0.97356590 1 0.02322 0 0.090454 0.085496 0 0.998181 0
42
+ H H8 1 0.88822751 0.75398725 0.08549663 1 0.057389 0 0.095882 0.098284 0 1.007944 0
43
+ H H9 1 0.78383765 0.92562927 0.05008824 1 0.042284 0 0.098626 0.09625 0 1.015528 0
44
+ H H10 1 0.03167222 0.60786188 0.20336979 1 0.027206 0 0.085882 0.07827 0 1.010152 0
45
+ H H11 1 0.11846429 0.41543404 0.20870147 1 0.065994 0 0.090314 0.094944 0 1.023671 0
46
+ H H12 1 0.89877035 0.46015368 0.18204388 1 0.066419 0 0.094433 0.103431 0 1.01446 0
47
+ H H13 1 0.77934621 0.53212578 0.05603942 1 0.100745 0 0.107017 0.052611 0 0.992813 0
48
+ H H14 1 0.54776775 0.06634423 0.12581445 1 0.045427 0 0.090855 0.080902 0 1.013053 0
49
+ H H15 1 0.42095661 0.05256684 0.04592866 1 0.030952 0 0.09033 0.086252 0 1.000425 0
50
+ H H16 1 0.29892448 0.03456541 0.15734015 1 0.07244 0 0.107483 0.114285 0 0.970266 0
51
+ H H17 1 0.81345163 0.47086877 0.91489554 1 0.051649 0 0.098589 0.112219 0 0.971324 0
52
+ H H18 1 0.32800821 0.31566148 0.96620758 1 0.089054 0 0.104733 0.122386 0 0.973235 0
53
+ H H19 1 0.28611304 0.99741446 0.52500979 1 0.11132 0 0.115519 0.138192 0 0.976209 0
54
+ H H20 1 0.72309164 0.00454154 0.47599287 1 0.113732 0 0.115703 0.138165 0 0.974745 0
55
+ H H21 1 0.90008282 0.48741219 0.58601886 1 0.504555 0 0.320282 0.278855 0 0.951543 0
56
+ H H22 1 0.10711195 0.51071515 0.41534939 1 0.506015 0 0.319804 0.277631 0 0.952956 0
57
+ H H23 1 0.28009146 0.69887919 0.09034284 1 0.050167 0 0.101586 0.042838 0 0.980175 0
58
+ C C24 1 0.46351988 0.78891750 0.50245913 1 1.54604 0 0.215679 0.638788 0 4.158324 0
59
+ C C25 1 0.57641833 0.04758941 0.49368724 1 -0.064164 0 -0.073548 -0.160593 0 3.869648 0
60
+ C C26 1 0.50568005 0.51142752 0.33315742 1 1.647519 0 0.22477 0.684977 0 4.224251 0
61
+ C C27 1 0.54557219 0.21303505 0.49865075 1 1.574438 0 0.2154 0.637024 0 4.158062 0
62
+ C C28 1 0.49859084 0.49273968 0.66806621 1 1.644963 0 0.221112 0.685629 0 4.225466 0
63
+ C C29 1 0.66116381 0.58205595 0.03168424 1 0.421677 0 0.010774 0.13944 0 3.795807 0
64
+ C C30 1 0.30244716 0.58994396 0.05998724 1 0.478566 0 0.011408 0.15183 0 3.797957 0
65
+ C C31 1 0.34995041 0.61344033 0.96186316 1 0.023479 0 -0.156 -0.269638 0 3.845428 0
66
+ C C32 1 0.51595596 0.49598123 0.75444721 1 0.258506 0 -0.065382 -0.235278 0 3.994738 0
67
+ C C33 1 0.47624457 0.50483912 0.08436163 1 0.109701 0 -0.001265 -0.00928 0 3.839875 0
68
+ C C34 1 0.81533254 0.80607302 0.03863775 1 0.40985 0 -0.143794 -0.167298 0 3.951915 0
69
+ C C35 1 0.69784103 0.55540508 0.93530324 1 -0.053765 0 -0.158842 -0.285136 0 3.855703 0
70
+ C C36 1 0.04226747 0.49773475 0.17494978 1 0.383541 0 -0.155517 -0.178291 0 3.959682 0
71
+ C C37 1 0.41166658 0.09321514 0.10978011 1 0.396035 0 -0.140299 -0.165675 0 3.966248 0
72
+ C C38 1 0.51352048 0.50337447 0.91877024 1 0.155039 0 0.003292 0.200922 0 3.885005 0
73
+ C C39 1 0.47407887 0.34359802 0.96285257 1 -0.077519 0 -0.158096 -0.280691 0 3.841277 0
74
+ C C40 1 0.49687826 0.34095250 0.05504640 1 0.511957 0 0.014476 0.15702 0 3.813957 0
75
+ C C41 1 0.52289428 0.49997271 0.82841305 1 -0.592076 0 -0.020965 -0.016771 0 4.002045 0
76
+ C C42 1 0.47154384 0.50689335 0.17428479 1 -0.481307 0 -0.01454 0.002797 0 4.057303 0
77
+ C C43 1 0.48704344 0.51102045 0.24691057 1 0.195708 0 -0.058207 -0.229912 0 3.975617 0
78
+ C C44 1 0.43274822 0.95426728 0.50785636 1 -0.00075 0 -0.074976 -0.166217 0 3.874317 0
79
+ N N45 1 0.02501132 0.49034159 0.53523165 1 -0.410833 0 -0.232275 -0.100422 0 3.144253 0
80
+ N N46 1 0.98205467 0.50899621 0.46609070 1 -0.426896 0 -0.231912 -0.09809 0 3.143604 0
81
+ O O47 1 0.63343229 0.73514335 0.47984784 1 -1.154705 0 -0.319036 -0.544714 0 2.31853 0
82
+ O O48 1 0.13146722 0.51009589 0.08486548 1 -1.058399 0 -0.236236 -0.228337 0 2.527897 0
83
+ O O49 1 0.36357907 0.24983583 0.11448768 1 -1.047737 0 -0.22573 -0.204335 0 2.521468 0
84
+ O O50 1 0.31393173 0.71295073 0.52193754 1 -1.150913 0 -0.320063 -0.548469 0 2.299084 0
85
+ O O51 1 0.67079918 0.52945147 0.34192384 1 -1.130304 0 -0.305225 -0.51712 0 2.23874 0
86
+ O O52 1 0.35654235 0.49252520 0.39476265 1 -1.171623 0 -0.309257 -0.584104 0 2.297246 0
87
+ O O53 1 0.69350090 0.28979289 0.47007593 1 -1.147514 0 -0.320316 -0.547391 0 2.302267 0
88
+ O O54 1 0.37765918 0.26571324 0.52982007 1 -1.153945 0 -0.316674 -0.540314 0 2.313205 0
89
+ O O55 1 0.65028988 0.49301043 0.60673910 1 -1.16286 0 -0.310494 -0.586411 0 2.295437 0
90
+ O O56 1 0.33099102 0.49016293 0.65926761 1 -1.119153 0 -0.31453 -0.521495 0 2.211051 0
91
+ O O57 1 0.63850121 0.73862995 0.04804513 1 -1.044284 0 -0.233867 -0.221333 0 2.496182 0
qmof_database/relaxed_structures/qmof-8090fd0.cif ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_UH12(C4O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.47644602
5
+ _cell_length_b 6.69397261
6
+ _cell_length_c 13.56882227
7
+ _cell_angle_alpha 84.25281217
8
+ _cell_angle_beta 84.42116014
9
+ _cell_angle_gamma 114.49352513
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural UH12(C4O3)4
12
+ _chemical_formula_sum 'U1 H12 C16 O12'
13
+ _cell_volume 445.06446225
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
+ U U0 1 0.50002140 0.50000603 0.49999835 1 0 2.45951 0 4.037235 0 0 2.513099 0 4.67354 0 0 2.615759 0 4.6469 0 0 2.17679 2.443082 0 4.690448 0
49
+ H H1 1 0.91630610 0.82624487 0.25941843 1 0 0.421867 0 0.840626 0 0 0.395117 0 0.911063 0 0 0.407756 0 0.896758 0 0 0.320863 0.386178 0 0.921169 0
50
+ H H2 1 0.08370706 0.17378007 0.74058433 1 0 0.421786 0 0.840831 0 0 0.395072 0 0.911152 0 0 0.407705 0 0.896859 0 0 0.320867 0.386141 0 0.921236 0
51
+ H H3 1 0.11705753 0.75558469 0.46160092 1 0 0.456431 0 0.82929 0 0 0.437938 0 0.872594 0 0 0.449508 0 0.855572 0 0 0.31949 0.429758 0 0.884665 0
52
+ H H4 1 0.88295785 0.24442776 0.53839697 1 0 0.456362 0 0.829419 0 0 0.43789 0 0.872675 0 0 0.449456 0 0.855663 0 0 0.31946 0.429713 0 0.884743 0
53
+ H H5 1 0.00954272 0.84142467 0.55406054 1 0 0.463571 0 0.819404 0 0 0.437826 0 0.875402 0 0 0.449304 0 0.858426 0 0 0.324357 0.429636 0 0.887475 0
54
+ H H6 1 0.99047391 0.15859073 0.44593816 1 0 0.463426 0 0.819554 0 0 0.43769 0 0.875568 0 0 0.449157 0 0.858598 0 0 0.324253 0.429498 0 0.887643 0
55
+ H H7 1 0.85210284 0.08060671 0.03809977 1 0 0.103329 0 0.943326 0 0 0.113493 0 1.004536 0 0 0.116647 0 1.002593 0 0 0.107826 0.11121 0 1.006043 0
56
+ H H8 1 0.14785484 0.91936506 0.96189869 1 0 0.103356 0 0.943294 0 0 0.113538 0 1.004482 0 0 0.116698 0 1.002522 0 0 0.107874 0.111254 0 1.005986 0
57
+ H H9 1 0.68111421 0.27635410 0.92242803 1 0 0.098499 0 0.952924 0 0 0.110907 0 1.009134 0 0 0.113909 0 1.007975 0 0 0.105952 0.108741 0 1.01009 0
58
+ H H10 1 0.31878956 0.72358876 0.07758180 1 0 0.098348 0 0.952873 0 0 0.110785 0 1.009095 0 0 0.113753 0 1.007978 0 0 0.105946 0.108641 0 1.010024 0
59
+ H H11 1 0.47090541 0.57625408 0.16526486 1 0 0.10556 0 0.951588 0 0 0.116054 0 1.01096 0 0 0.119529 0 1.008916 0 0 0.110756 0.113601 0 1.012514 0
60
+ H H12 1 0.52909608 0.42374830 0.83473297 1 0 0.105531 0 0.951607 0 0 0.11601 0 1.011007 0 0 0.119482 0 1.008967 0 0 0.110729 0.11356 0 1.012554 0
61
+ C C13 1 0.65775551 0.36072579 0.20081158 1 0 -0.02397 0 3.708435 0 0 -0.00996 0 3.939875 0 0 -0.011129 0 3.957391 0 0 0.003613 -0.009184 0 3.928202 0
62
+ C C14 1 0.34224407 0.63926785 0.79918380 1 0 -0.024076 0 3.708575 0 0 -0.010039 0 3.939862 0 0 -0.011227 0 3.957397 0 0 0.003647 -0.009261 0 3.928192 0
63
+ C C15 1 0.76328664 0.21664647 0.16677602 1 0 -0.089677 0 3.744378 0 0 -0.079003 0 3.981296 0 0 -0.087053 0 4.003785 0 0 -0.01206 -0.073699 0 3.966171 0
64
+ C C16 1 0.23671414 0.78335362 0.83321950 1 0 -0.089739 0 3.744263 0 0 -0.078951 0 3.981051 0 0 -0.087002 0 4.003533 0 0 -0.012066 -0.073648 0 3.965922 0
65
+ C C17 1 0.76894285 0.19029742 0.06559506 1 0 -0.052654 0 3.742578 0 0 -0.078867 0 4.001789 0 0 -0.078045 0 4.022342 0 0 -0.077279 -0.079252 0 3.987749 0
66
+ C C18 1 0.23101735 0.80966230 0.93440907 1 0 -0.052692 0 3.742264 0 0 -0.078957 0 4.001513 0 0 -0.07813 0 4.022054 0 0 -0.077261 -0.079339 0 3.987477 0
67
+ C C19 1 0.66945234 0.30148215 0.00042844 1 0 -0.103251 0 3.717799 0 0 -0.127659 0 3.974864 0 0 -0.131841 0 3.996646 0 0 -0.0828 -0.124706 0 3.959914 0
68
+ C C20 1 0.33049274 0.69847039 0.99958025 1 0 -0.102922 0 3.71736 0 0 -0.127381 0 3.97447 0 0 -0.131525 0 3.996272 0 0 -0.082817 -0.124445 0 3.959512 0
69
+ C C21 1 0.55625104 0.44183598 0.03397970 1 0 0.064702 0 3.750563 0 0 0.078351 0 3.988422 0 0 0.079584 0 4.012028 0 0 0.003071 0.077637 0 3.972236 0
70
+ C C22 1 0.44372210 0.55813702 0.96602834 1 0 0.064569 0 3.750639 0 0 0.078289 0 3.988475 0 0 0.079472 0 4.012116 0 0 0.002941 0.077577 0 3.972294 0
71
+ C C23 1 0.55454273 0.46901862 0.13540231 1 0 -0.112395 0 3.677653 0 0 -0.145848 0 3.929799 0 0 -0.149213 0 3.94907 0 0 -0.078045 -0.143659 0 3.916853 0
72
+ C C24 1 0.44546088 0.53097842 0.86460062 1 0 -0.112323 0 3.677553 0 0 -0.145801 0 3.929685 0 0 -0.14916 0 3.948987 0 0 -0.077975 -0.143606 0 3.916723 0
73
+ C C25 1 0.63587601 0.39728805 0.30789216 1 0 0.657097 0 3.881851 0 0 0.607771 0 4.198554 0 0 0.645056 0 4.188605 0 0 0.217367 0.582201 0 4.20457 0
74
+ C C26 1 0.36414736 0.60272816 0.69210119 1 0 0.657029 0 3.88216 0 0 0.607786 0 4.198741 0 0 0.645089 0 4.188772 0 0 0.217335 0.582214 0 4.20476 0
75
+ C C27 1 0.85279286 0.09158417 0.24051480 1 0 0.659246 0 3.808592 0 0 0.607853 0 4.110731 0 0 0.640585 0 4.102435 0 0 0.241519 0.585494 0 4.115886 0
76
+ C C28 1 0.14721758 0.90843392 0.75948481 1 0 0.659445 0 3.80819 0 0 0.607918 0 4.110468 0 0 0.640667 0 4.102145 0 0 0.241507 0.585559 0 4.115632 0
77
+ O O29 1 0.38372558 0.68564280 0.43338824 1 0 -0.714437 0 1.601868 0 0 -0.718199 0 1.878668 0 0 -0.738711 0 1.865581 0 0 -0.747449 -0.70635 0 1.888145 0
78
+ O O30 1 0.61629242 0.31437421 0.56660671 1 0 -0.71438 0 1.602244 0 0 -0.718144 0 1.879066 0 0 -0.738648 0 1.865977 0 0 -0.747587 -0.706301 0 1.888547 0
79
+ O O31 1 0.42878856 0.26480159 0.36969363 1 0 -0.58172 0 1.99963 0 0 -0.566239 0 2.253969 0 0 -0.599023 0 2.250927 0 0 -0.332412 -0.543173 0 2.255099 0
80
+ O O32 1 0.57124956 0.73523148 0.63030294 1 0 -0.581702 0 1.999441 0 0 -0.566327 0 2.2538 0 0 -0.599113 0 2.250752 0 0 -0.332502 -0.543259 0 2.254926 0
81
+ O O33 1 0.80731812 0.57454059 0.33494001 1 0 -0.64121 0 2.000009 0 0 -0.609321 0 2.243613 0 0 -0.640978 0 2.236482 0 0 -0.327222 -0.586978 0 2.247681 0
82
+ O O34 1 0.19270601 0.42547438 0.66505630 1 0 -0.641025 0 1.999887 0 0 -0.609181 0 2.243433 0 0 -0.640834 0 2.236292 0 0 -0.32711 -0.586845 0 2.247499 0
83
+ O O35 1 0.86338718 0.12818930 0.32727280 1 0 -0.523755 0 2.018938 0 0 -0.477548 0 2.238817 0 0 -0.497973 0 2.229452 0 0 -0.243378 -0.463244 0 2.244886 0
84
+ O O36 1 0.13664664 0.87181640 0.67272688 1 0 -0.523842 0 2.018645 0 0 -0.477634 0 2.238615 0 0 -0.498061 0 2.229244 0 0 -0.243383 -0.46333 0 2.244689 0
85
+ O O37 1 0.91037094 0.93486456 0.20379898 1 0 -0.558723 0 2.069457 0 0 -0.508824 0 2.284688 0 0 -0.531123 0 2.269979 0 0 -0.33166 -0.493098 0 2.294381 0
86
+ O O38 1 0.08964826 0.06515891 0.79619612 1 0 -0.558768 0 2.069638 0 0 -0.508807 0 2.284896 0 0 -0.531108 0 2.270181 0 0 -0.331632 -0.493084 0 2.29459 0
87
+ O O39 1 0.96168915 0.78056801 0.49159671 1 0 -0.858299 0 1.906531 0 0 -0.840426 0 2.104766 0 0 -0.864699 0 2.073525 0 0 -0.610839 -0.822694 0 2.126055 0
88
+ O O40 1 0.03832956 0.21945128 0.50840055 1 0 -0.858102 0 1.906612 0 0 -0.840271 0 2.104779 0 0 -0.864519 0 2.073579 0 0 -0.610686 -0.822538 0 2.126065 0
qmof_database/relaxed_structures/qmof-89d5815.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH8C6(N5O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.94370486
5
+ _cell_length_b 8.86443468
6
+ _cell_length_c 10.43753229
7
+ _cell_angle_alpha 80.17066129
8
+ _cell_angle_beta 67.62414985
9
+ _cell_angle_gamma 63.36370772
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH8C6(N5O)2
12
+ _chemical_formula_sum 'Cd2 H16 C12 N20 O4'
13
+ _cell_volume 607.50589093
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 0.56721035 0.49998858 0.49997369 1 0 1.069227 0 1.827364 0 0 0.862402 0 2.29937 0 0 0.911575 0 2.252898 0 0 0.839708 0.826887 0 2.3321 0
49
+ Cd Cd1 1 0.81727175 0.00003404 0.00001324 1 0 1.068491 0 1.828244 0 0 0.861513 0 2.300577 0 0 0.910672 0 2.254142 0 0 0.839396 0.826005 0 2.333288 0
50
+ H H2 1 0.65301836 0.42111347 0.04372571 1 0 0.291551 0 0.959543 0 0 0.256037 0 1.051712 0 0 0.265285 0 1.044665 0 0 0.303205 0.249075 0 1.057308 0
51
+ H H3 1 0.11795688 0.57893019 0.95628125 1 0 0.291965 0 0.960872 0 0 0.255725 0 1.053932 0 0 0.265049 0 1.046769 0 0 0.303649 0.249195 0 1.058849 0
52
+ H H4 1 0.82413569 0.07904509 0.54376727 1 0 0.29106 0 0.961019 0 0 0.255318 0 1.053563 0 0 0.26456 0 1.046527 0 0 0.30301 0.248341 0 1.059156 0
53
+ H H5 1 0.44695236 0.92085880 0.45618278 1 0 0.291095 0 0.960517 0 0 0.255584 0 1.052727 0 0 0.264886 0 1.045591 0 0 0.303488 0.249072 0 1.057622 0
54
+ H H6 1 0.40884326 0.66384489 0.01284137 1 0 0.138308 0 0.948331 0 0 0.151677 0 1.014038 0 0 0.154564 0 1.012793 0 0 0.09694 0.149555 0 1.015108 0
55
+ H H7 1 0.08541720 0.33624990 0.98712898 1 0 0.138418 0 0.949794 0 0 0.151672 0 1.015473 0 0 0.154577 0 1.0142 0 0 0.09697 0.149551 0 1.016467 0
56
+ H H8 1 0.82228791 0.83628176 0.51308252 1 0 0.138874 0 0.949306 0 0 0.151865 0 1.015181 0 0 0.154799 0 1.013895 0 0 0.096908 0.149718 0 1.016275 0
57
+ H H9 1 0.17168253 0.16357106 0.48713197 1 0 0.138161 0 0.948763 0 0 0.15149 0 1.014406 0 0 0.154429 0 1.013075 0 0 0.096926 0.149361 0 1.015403 0
58
+ H H10 1 0.46378706 0.79714797 0.08312380 1 0 0.157184 0 0.920964 0 0 0.176246 0 0.977131 0 0 0.179122 0 0.97602 0 0 0.106564 0.174189 0 0.977986 0
59
+ H H11 1 0.34404167 0.20290032 0.91687249 1 0 0.156966 0 0.921511 0 0 0.176034 0 0.977662 0 0 0.178929 0 0.976511 0 0 0.106486 0.173965 0 0.978523 0
60
+ H H12 1 0.01053140 0.70300525 0.58344398 1 0 0.156476 0 0.92099 0 0 0.175421 0 0.977344 0 0 0.178312 0 0.976209 0 0 0.105778 0.173349 0 0.978217 0
61
+ H H13 1 0.29699943 0.29679541 0.41668782 1 0 0.156801 0 0.920472 0 0 0.17582 0 0.976696 0 0 0.178691 0 0.975582 0 0 0.105933 0.173768 0 0.977542 0
62
+ H H14 1 0.22233806 0.79741912 0.16009565 1 0 0.147666 0 0.970509 0 0 0.154228 0 1.047901 0 0 0.15792 0 1.045201 0 0 0.097365 0.151538 0 1.049849 0
63
+ H H15 1 0.17985225 0.20271834 0.83985879 1 0 0.147644 0 0.969551 0 0 0.153967 0 1.047282 0 0 0.157705 0 1.044555 0 0 0.097451 0.151257 0 1.049267 0
64
+ H H16 1 0.76925664 0.70292618 0.66046746 1 0 0.146913 0 0.971676 0 0 0.153226 0 1.049391 0 0 0.156948 0 1.046702 0 0 0.097288 0.150537 0 1.051314 0
65
+ H H17 1 0.13237751 0.29712330 0.33988416 1 0 0.148886 0 0.971059 0 0 0.155166 0 1.048591 0 0 0.158878 0 1.045907 0 0 0.09826 0.152492 0 1.050533 0
66
+ C C18 1 0.71239056 0.29692536 0.21796069 1 0 0.506703 0 3.815358 0 0 0.4525 0 4.101161 0 0 0.473484 0 4.114053 0 0 0.331057 0.438338 0 4.092049 0
67
+ C C19 1 0.22725232 0.70311475 0.78199751 1 0 0.504807 0 3.814355 0 0 0.451692 0 4.098461 0 0 0.472673 0 4.111397 0 0 0.330891 0.437579 0 4.089538 0
68
+ C C20 1 0.75935704 0.20320949 0.71798019 1 0 0.506915 0 3.81553 0 0 0.452426 0 4.1014 0 0 0.473413 0 4.114286 0 0 0.331381 0.438243 0 4.092279 0
69
+ C C21 1 0.68060575 0.79671605 0.28190983 1 0 0.504565 0 3.817502 0 0 0.450938 0 4.10259 0 0 0.471939 0 4.115492 0 0 0.331155 0.436822 0 4.093667 0
70
+ C C22 1 0.45586179 0.58411340 0.21003550 1 0 0.680321 0 3.716163 0 0 0.640367 0 3.999556 0 0 0.670887 0 3.99733 0 0 0.253045 0.619718 0 4.000206 0
71
+ C C23 1 0.24981970 0.41604720 0.78994755 1 0 0.677737 0 3.718392 0 0 0.638733 0 4.000448 0 0 0.668925 0 3.998801 0 0 0.252594 0.618201 0 4.001007 0
72
+ C C24 1 0.78955810 0.91624044 0.71016590 1 0 0.680541 0 3.713463 0 0 0.640539 0 3.997128 0 0 0.670832 0 3.995261 0 0 0.253054 0.619938 0 3.997669 0
73
+ C C25 1 0.41590519 0.08374510 0.28987369 1 0 0.679273 0 3.71641 0 0 0.640443 0 3.998239 0 0 0.670899 0 3.996122 0 0 0.254078 0.619776 0 3.999034 0
74
+ C C26 1 0.38192652 0.71696033 0.10985401 1 0 -0.452509 0 3.631942 0 0 -0.525271 0 3.864997 0 0 -0.532312 0 3.86645 0 0 -0.243772 -0.520241 0 3.864097 0
75
+ C C27 1 0.20871669 0.28312773 0.89011773 1 0 -0.452426 0 3.632508 0 0 -0.525052 0 3.865564 0 0 -0.532043 0 3.867007 0 0 -0.244096 -0.519996 0 3.864525 0
76
+ C C28 1 0.84846034 0.78328330 0.61015204 1 0 -0.451876 0 3.633416 0 0 -0.523516 0 3.866244 0 0 -0.530588 0 3.867772 0 0 -0.242731 -0.518482 0 3.865328 0
77
+ C C29 1 0.24182025 0.21659184 0.39003622 1 0 -0.453482 0 3.633239 0 0 -0.526113 0 3.865921 0 0 -0.533201 0 3.867357 0 0 -0.244535 -0.521063 0 3.86492 0
78
+ N N30 1 0.83351781 0.12908878 0.36675923 1 0 -0.078042 0 3.063334 0 0 -0.053564 0 3.349438 0 0 -0.055019 0 3.36253 0 0 -0.08604 -0.052367 0 3.340952 0
79
+ N N31 1 0.32957290 0.87081597 0.63320165 1 0 -0.077859 0 3.063019 0 0 -0.053791 0 3.349471 0 0 -0.055263 0 3.362506 0 0 -0.085128 -0.052636 0 3.340492 0
80
+ N N32 1 0.71279104 0.37096419 0.86674458 1 0 -0.079141 0 3.063404 0 0 -0.055042 0 3.349737 0 0 -0.056511 0 3.362833 0 0 -0.085568 -0.05384 0 3.341247 0
81
+ N N33 1 0.95060782 0.62893958 0.13314826 1 0 -0.078013 0 3.062297 0 0 -0.053418 0 3.348554 0 0 -0.054895 0 3.361575 0 0 -0.085803 -0.052269 0 3.339601 0
82
+ N N34 1 0.70504563 0.28872617 0.34937783 1 0 -0.393908 0 3.161277 0 0 -0.332534 0 3.458069 0 0 -0.353121 0 3.470717 0 0 -0.256058 -0.318326 0 3.449375 0
83
+ N N35 1 0.34315952 0.71128017 0.65056223 1 0 -0.393366 0 3.161167 0 0 -0.332167 0 3.457725 0 0 -0.35276 0 3.470344 0 0 -0.256212 -0.318021 0 3.448827 0
84
+ N N36 1 0.74392642 0.21137521 0.84938594 1 0 -0.393287 0 3.161035 0 0 -0.331494 0 3.457594 0 0 -0.352104 0 3.470296 0 0 -0.255955 -0.317274 0 3.448872 0
85
+ N N37 1 0.80469938 0.78855441 0.15049751 1 0 -0.393381 0 3.161314 0 0 -0.332111 0 3.457697 0 0 -0.35274 0 3.470388 0 0 -0.256324 -0.317954 0 3.448772 0
86
+ N N38 1 0.84081189 0.14590170 0.15565514 1 0 -0.405261 0 3.074706 0 0 -0.342313 0 3.367607 0 0 -0.362823 0 3.37986 0 0 -0.248428 -0.327802 0 3.359026 0
87
+ N N39 1 0.14241780 0.85409534 0.84431832 1 0 -0.402637 0 3.070326 0 0 -0.33994 0 3.362707 0 0 -0.360529 0 3.375015 0 0 -0.247574 -0.325988 0 3.354312 0
88
+ N N40 1 0.73667722 0.35423075 0.65567132 1 0 -0.405461 0 3.07374 0 0 -0.341967 0 3.366162 0 0 -0.362461 0 3.378368 0 0 -0.248253 -0.327492 0 3.357658 0
89
+ N N41 1 0.74671610 0.64570728 0.34423640 1 0 -0.402425 0 3.074079 0 0 -0.339262 0 3.365984 0 0 -0.3599 0 3.378396 0 0 -0.247371 -0.325259 0 3.357492 0
90
+ N N42 1 0.91346583 0.04405387 0.25240739 1 0 -0.049437 0 2.973838 0 0 -0.047858 0 3.264747 0 0 -0.045401 0 3.276676 0 0 -0.085237 -0.049237 0 3.256377 0
91
+ N N43 1 0.21015245 0.95585926 0.74756465 1 0 -0.050651 0 2.9696 0 0 -0.049021 0 3.260592 0 0 -0.046561 0 3.272566 0 0 -0.086837 -0.050376 0 3.252383 0
92
+ N N44 1 0.70758198 0.45603384 0.75240267 1 0 -0.049168 0 2.971657 0 0 -0.047651 0 3.262434 0 0 -0.045195 0 3.274365 0 0 -0.086199 -0.049027 0 3.254076 0
93
+ N N45 1 0.91617765 0.54389348 0.24750703 1 0 -0.050793 0 2.972457 0 0 -0.049436 0 3.26349 0 0 -0.046973 0 3.275454 0 0 -0.086382 -0.050793 0 3.255288 0
94
+ N N46 1 0.61167684 0.43540360 0.15045107 1 0 -0.499819 0 3.303686 0 0 -0.438125 0 3.552525 0 0 -0.462844 0 3.55752 0 0 -0.386682 -0.421053 0 3.549045 0
95
+ N N47 1 0.19749183 0.56467857 0.84952150 1 0 -0.49904 0 3.306911 0 0 -0.437381 0 3.555289 0 0 -0.462048 0 3.560436 0 0 -0.38612 -0.420443 0 3.551272 0
96
+ N N48 1 0.79703654 0.06477896 0.65050512 1 0 -0.49928 0 3.304808 0 0 -0.437424 0 3.553975 0 0 -0.462111 0 3.559154 0 0 -0.385916 -0.420286 0 3.550348 0
97
+ N N49 1 0.51230175 0.93512178 0.34944238 1 0 -0.498889 0 3.304543 0 0 -0.438147 0 3.553257 0 0 -0.462856 0 3.558222 0 0 -0.387218 -0.421223 0 3.549394 0
98
+ O O50 1 0.38302415 0.61075797 0.33734957 1 0 -0.577492 0 1.944117 0 0 -0.522655 0 2.175477 0 0 -0.545516 0 2.165918 0 0 -0.30186 -0.506646 0 2.181444 0
99
+ O O51 1 0.33067097 0.38952259 0.66259501 1 0 -0.575482 0 1.942805 0 0 -0.521443 0 2.174236 0 0 -0.544225 0 2.164897 0 0 -0.302085 -0.50576 0 2.180403 0
100
+ O O52 1 0.74310478 0.88981735 0.83755928 1 0 -0.577008 0 1.941653 0 0 -0.522782 0 2.173881 0 0 -0.545509 0 2.164342 0 0 -0.302115 -0.506809 0 2.179819 0
101
+ O O53 1 0.47035347 0.11037269 0.16253408 1 0 -0.576418 0 1.944359 0 0 -0.521551 0 2.174761 0 0 -0.544443 0 2.165307 0 0 -0.302082 -0.505806 0 2.181 0
qmof_database/relaxed_structures/qmof-8b60a75.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH6C3N4Cl
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.34968080
5
+ _cell_length_b 6.94829990
6
+ _cell_length_c 15.05623997
7
+ _cell_angle_alpha 89.99990956
8
+ _cell_angle_beta 90.00051832
9
+ _cell_angle_gamma 89.99877460
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH6C3N4Cl
12
+ _chemical_formula_sum 'Ag4 H24 C12 N16 Cl4'
13
+ _cell_volume 664.27357580
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 0.75000671 0.00638191 0.34138677 1 0 0.354868 0 1.716374 0 0 0.222172 0 2.201747 0 0 0.241769 0 2.164418 0 0 0.276339 0.208821 0 2.227407 0
49
+ Ag Ag1 1 0.24997842 0.49361620 0.84139095 1 0 0.354966 0 1.716161 0 0 0.222258 0 2.201542 0 0 0.241852 0 2.164224 0 0 0.276372 0.208903 0 2.227205 0
50
+ Ag Ag2 1 0.75000540 0.50637212 0.15860919 1 0 0.354967 0 1.716198 0 0 0.222198 0 2.201698 0 0 0.241803 0 2.164362 0 0 0.276378 0.208846 0 2.227366 0
51
+ Ag Ag3 1 0.24999758 0.99362368 0.65860939 1 0 0.354984 0 1.716167 0 0 0.222236 0 2.201628 0 0 0.241824 0 2.164315 0 0 0.276394 0.208881 0 2.227287 0
52
+ H H4 1 0.74999614 0.63956252 0.45661448 1 0 0.121126 0 0.976284 0 0 0.134232 0 1.051672 0 0 0.136685 0 1.049323 0 0 0.096922 0.132345 0 1.053527 0
53
+ H H5 1 0.24999918 0.86044677 0.95661147 1 0 0.121372 0 0.9762 0 0 0.134474 0 1.051549 0 0 0.136926 0 1.049204 0 0 0.09699 0.132585 0 1.053402 0
54
+ H H6 1 0.75001456 0.13956170 0.04338867 1 0 0.121177 0 0.976296 0 0 0.134268 0 1.0517 0 0 0.136722 0 1.049346 0 0 0.096977 0.13238 0 1.053562 0
55
+ H H7 1 0.24999871 0.36044019 0.54339230 1 0 0.121169 0 0.97619 0 0 0.13425 0 1.051599 0 0 0.136704 0 1.049252 0 0 0.096937 0.132361 0 1.053451 0
56
+ H H8 1 0.89210239 0.60782078 0.55861566 1 0 0.124405 0 0.936315 0 0 0.141656 0 1.002254 0 0 0.142365 0 1.002622 0 0 0.108402 0.141033 0 1.00215 0
57
+ H H9 1 0.10791416 0.89219260 0.05861541 1 0 0.12438 0 0.936357 0 0 0.141645 0 1.002259 0 0 0.142356 0 1.002623 0 0 0.108381 0.141022 0 1.002154 0
58
+ H H10 1 0.60789790 0.10782164 0.94138752 1 0 0.124459 0 0.936273 0 0 0.141709 0 1.002213 0 0 0.142417 0 1.002578 0 0 0.108429 0.141087 0 1.002109 0
59
+ H H11 1 0.39209572 0.39217041 0.44138368 1 0 0.124393 0 0.936287 0 0 0.141618 0 1.002241 0 0 0.142327 0 1.002607 0 0 0.108378 0.140996 0 1.002138 0
60
+ H H12 1 0.10790191 0.39217330 0.44138382 1 0 0.12439 0 0.936282 0 0 0.141607 0 1.002241 0 0 0.142315 0 1.002607 0 0 0.108378 0.140986 0 1.002138 0
61
+ H H13 1 0.89210904 0.10783170 0.94138938 1 0 0.124433 0 0.93632 0 0 0.1417 0 1.002247 0 0 0.142395 0 1.002628 0 0 0.108388 0.141078 0 1.002143 0
62
+ H H14 1 0.39208277 0.89218108 0.05861129 1 0 0.124356 0 0.936486 0 0 0.141623 0 1.002374 0 0 0.142335 0 1.002737 0 0 0.108385 0.141 0 1.002269 0
63
+ H H15 1 0.60790385 0.60782655 0.55861247 1 0 0.124403 0 0.936343 0 0 0.141652 0 1.002267 0 0 0.142358 0 1.002638 0 0 0.108375 0.141028 0 1.002164 0
64
+ H H16 1 0.75002814 0.17632789 0.74749141 1 0 0.130521 0 0.943744 0 0 0.148723 0 1.006761 0 0 0.149553 0 1.007364 0 0 0.116809 0.148044 0 1.006411 0
65
+ H H17 1 0.25001164 0.32368633 0.24749374 1 0 0.130448 0 0.943752 0 0 0.148607 0 1.006793 0 0 0.149435 0 1.007388 0 0 0.116734 0.147932 0 1.006444 0
66
+ H H18 1 0.74995329 0.67632214 0.75250574 1 0 0.130504 0 0.943764 0 0 0.14863 0 1.006843 0 0 0.149462 0 1.007445 0 0 0.11673 0.147952 0 1.006492 0
67
+ H H19 1 0.25002025 0.82367914 0.25251006 1 0 0.130532 0 0.943787 0 0 0.148656 0 1.006867 0 0 0.149488 0 1.007462 0 0 0.116761 0.147981 0 1.006518 0
68
+ H H20 1 0.89319175 0.35011437 0.68384026 1 0 0.127885 0 0.959769 0 0 0.140247 0 1.034188 0 0 0.142271 0 1.032615 0 0 0.102782 0.138685 0 1.03548 0
69
+ H H21 1 0.10682617 0.14988278 0.18385149 1 0 0.127903 0 0.959903 0 0 0.140242 0 1.034279 0 0 0.142262 0 1.032694 0 0 0.102798 0.13868 0 1.035573 0
70
+ H H22 1 0.60678735 0.85010845 0.81615011 1 0 0.12784 0 0.959881 0 0 0.140171 0 1.034282 0 0 0.142195 0 1.032708 0 0 0.102739 0.13861 0 1.035577 0
71
+ H H23 1 0.39320490 0.64988975 0.31615245 1 0 0.127872 0 0.959829 0 0 0.14022 0 1.034243 0 0 0.142244 0 1.032659 0 0 0.102778 0.138658 0 1.035539 0
72
+ H H24 1 0.10682515 0.64988690 0.31614859 1 0 0.127845 0 0.959713 0 0 0.140203 0 1.034092 0 0 0.142224 0 1.03251 0 0 0.102769 0.138641 0 1.035388 0
73
+ H H25 1 0.89315135 0.85011130 0.81614401 1 0 0.127892 0 0.959821 0 0 0.140275 0 1.034103 0 0 0.142297 0 1.032531 0 0 0.102785 0.138714 0 1.035396 0
74
+ H H26 1 0.39318859 0.14988994 0.18384870 1 0 0.127874 0 0.959832 0 0 0.140202 0 1.034237 0 0 0.142222 0 1.032652 0 0 0.102767 0.138642 0 1.035533 0
75
+ H H27 1 0.60683089 0.35011584 0.68384437 1 0 0.12785 0 0.959835 0 0 0.140239 0 1.034165 0 0 0.142259 0 1.032594 0 0 0.102778 0.138678 0 1.035458 0
76
+ C C28 1 0.75000018 0.02125872 0.47903002 1 0 -0.085182 0 3.521616 0 0 -0.104591 0 3.906632 0 0 -0.103487 0 3.916864 0 0 0.049048 -0.104972 0 3.899473 0
77
+ C C29 1 0.24999269 0.47871307 0.97903688 1 0 -0.085247 0 3.521427 0 0 -0.104667 0 3.906433 0 0 -0.103564 0 3.916664 0 0 0.049025 -0.105043 0 3.89927 0
78
+ C C30 1 0.75002420 0.52123928 0.02096393 1 0 -0.085245 0 3.521589 0 0 -0.104681 0 3.906498 0 0 -0.10358 0 3.916729 0 0 0.049048 -0.105062 0 3.899342 0
79
+ C C31 1 0.24998522 0.97877710 0.52096281 1 0 -0.085127 0 3.522079 0 0 -0.10456 0 3.907016 0 0 -0.103458 0 3.917252 0 0 0.049046 -0.104937 0 3.899848 0
80
+ C C32 1 0.75000289 0.66836658 0.52810709 1 0 -0.201995 0 3.595972 0 0 -0.308708 0 3.845365 0 0 -0.306826 0 3.853248 0 0 -0.1333 -0.309681 0 3.840213 0
81
+ C C33 1 0.24999566 0.83162963 0.02810210 1 0 -0.202183 0 3.596138 0 0 -0.308908 0 3.845486 0 0 -0.307027 0 3.853361 0 0 -0.13335 -0.309898 0 3.840384 0
82
+ C C34 1 0.75000076 0.16836877 0.97189339 1 0 -0.202206 0 3.596066 0 0 -0.309008 0 3.845532 0 0 -0.307126 0 3.853443 0 0 -0.133446 -0.309959 0 3.840338 0
83
+ C C35 1 0.24999983 0.33162174 0.47189372 1 0 -0.202094 0 3.596122 0 0 -0.308754 0 3.845496 0 0 -0.306874 0 3.853377 0 0 -0.133336 -0.309714 0 3.84032 0
84
+ C C36 1 0.75001550 0.26158193 0.68674248 1 0 -0.238544 0 3.616971 0 0 -0.353764 0 3.860561 0 0 -0.352766 0 3.866118 0 0 -0.129194 -0.354093 0 3.856924 0
85
+ C C37 1 0.25000406 0.23841377 0.18675085 1 0 -0.238409 0 3.616821 0 0 -0.353426 0 3.860275 0 0 -0.352482 0 3.86598 0 0 -0.128988 -0.353742 0 3.856612 0
86
+ C C38 1 0.74997032 0.76156736 0.81325527 1 0 -0.238708 0 3.617003 0 0 -0.353678 0 3.860484 0 0 -0.352683 0 3.866048 0 0 -0.12911 -0.353994 0 3.856815 0
87
+ C C39 1 0.25001085 0.73843373 0.31325833 1 0 -0.238697 0 3.616874 0 0 -0.353647 0 3.860376 0 0 -0.352688 0 3.866033 0 0 -0.129166 -0.353963 0 3.856716 0
88
+ N N40 1 0.75000071 0.87583313 0.54114745 1 0 0.095142 0 3.616323 0 0 0.182076 0 3.85649 0 0 0.173585 0 3.880446 0 0 -0.115622 0.187445 0 3.840433 0
89
+ N N41 1 0.24999813 0.62415583 0.04114595 1 0 0.095234 0 3.616233 0 0 0.18216 0 3.856408 0 0 0.173672 0 3.880361 0 0 -0.115503 0.187533 0 3.840344 0
90
+ N N42 1 0.74999514 0.37581810 0.95885220 1 0 0.095003 0 3.616436 0 0 0.182091 0 3.85637 0 0 0.173604 0 3.880318 0 0 -0.115669 0.187458 0 3.840319 0
91
+ N N43 1 0.25000201 0.12418541 0.45885270 1 0 0.094778 0 3.616852 0 0 0.181879 0 3.856733 0 0 0.173388 0 3.88069 0 0 -0.115754 0.187245 0 3.840678 0
92
+ N N44 1 0.75000400 0.94342508 0.62393502 1 0 -0.114521 0 2.803679 0 0 -0.121227 0 3.056283 0 0 -0.117427 0 3.062875 0 0 -0.055195 -0.123768 0 3.05244 0
93
+ N N45 1 0.25001082 0.55657802 0.12393557 1 0 -0.114658 0 2.803715 0 0 -0.121318 0 3.05638 0 0 -0.117508 0 3.062971 0 0 -0.055287 -0.123859 0 3.052542 0
94
+ N N46 1 0.74998717 0.44342037 0.87606192 1 0 -0.114532 0 2.803802 0 0 -0.121156 0 3.05649 0 0 -0.11736 0 3.063084 0 0 -0.055222 -0.123695 0 3.052645 0
95
+ N N47 1 0.25000502 0.05658339 0.37605981 1 0 -0.114455 0 2.803545 0 0 -0.121147 0 3.056359 0 0 -0.117338 0 3.06295 0 0 -0.055196 -0.123691 0 3.052525 0
96
+ N N48 1 0.75000829 0.12953536 0.61200608 1 0 0.22556 0 3.663976 0 0 0.327583 0 3.88282 0 0 0.32762 0 3.901312 0 0 -0.00078 0.327312 0 3.871062 0
97
+ N N49 1 0.25000018 0.37046921 0.11201567 1 0 0.225574 0 3.663823 0 0 0.327394 0 3.882847 0 0 0.327428 0 3.901313 0 0 -0.000859 0.327124 0 3.871099 0
98
+ N N50 1 0.74998049 0.62951624 0.88799908 1 0 0.226123 0 3.664293 0 0 0.327724 0 3.883498 0 0 0.327765 0 3.901991 0 0 -0.000659 0.327453 0 3.871742 0
99
+ N N51 1 0.25000861 0.87048462 0.38800336 1 0 0.226192 0 3.664351 0 0 0.327792 0 3.88361 0 0 0.327833 0 3.90209 0 0 -0.00058 0.327517 0 3.871858 0
100
+ N N52 1 0.75000673 0.18570606 0.52689848 1 0 -0.221216 0 2.866421 0 0 -0.216959 0 3.136507 0 0 -0.225366 0 3.152119 0 0 -0.198634 -0.211554 0 3.126337 0
101
+ N N53 1 0.24999201 0.31427286 0.02691410 1 0 -0.221281 0 2.866198 0 0 -0.216934 0 3.136302 0 0 -0.225332 0 3.151906 0 0 -0.19875 -0.211527 0 3.126134 0
102
+ N N54 1 0.74998866 0.68568812 0.97309800 1 0 -0.221378 0 2.866721 0 0 -0.21698 0 3.136859 0 0 -0.225386 0 3.152472 0 0 -0.198647 -0.211572 0 3.126687 0
103
+ N N55 1 0.25000544 0.81432831 0.47310299 1 0 -0.221422 0 2.867209 0 0 -0.217035 0 3.137368 0 0 -0.225434 0 3.152979 0 0 -0.198683 -0.21163 0 3.127195 0
104
+ Cl Cl56 1 0.75000870 0.94194481 0.18731804 1 0 -0.570314 0 1.104003 0 0 -0.473282 0 1.437483 0 0 -0.492521 0 1.409624 0 0 -0.328716 -0.459291 0 1.456579 0
105
+ Cl Cl57 1 0.24999964 0.55805378 0.68731726 1 0 -0.570354 0 1.103908 0 0 -0.473328 0 1.43738 0 0 -0.492584 0 1.409541 0 0 -0.328714 -0.459338 0 1.456471 0
106
+ Cl Cl58 1 0.75000781 0.44194461 0.31267823 1 0 -0.570305 0 1.104012 0 0 -0.473293 0 1.43753 0 0 -0.492533 0 1.40967 0 0 -0.328717 -0.4593 0 1.456623 0
107
+ Cl Cl59 1 0.24996883 0.05805358 0.81267944 1 0 -0.570349 0 1.10393 0 0 -0.473359 0 1.437458 0 0 -0.492609 0 1.409617 0 0 -0.328743 -0.459373 0 1.456563 0
qmof_database/relaxed_structures/qmof-920a29d.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH20C18N4O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.34410519
5
+ _cell_length_b 11.43688488
6
+ _cell_length_c 11.43689939
7
+ _cell_angle_alpha 85.53068304
8
+ _cell_angle_beta 68.59682727
9
+ _cell_angle_gamma 68.59694903
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH20C18N4O5
12
+ _chemical_formula_sum 'Cd2 H40 C36 N8 O10'
13
+ _cell_volume 1057.31124407
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 0.76120207 0.66582482 0.41989178 1 0 1.112751 0 1.675399 0 0 0.914463 0 2.125681 0 0 0.973543 0 2.072935 0 0 0.755999 0.871721 0 2.162689 0
49
+ Cd Cd1 1 0.26120200 0.41989009 0.66582499 1 0 1.112732 0 1.675439 0 0 0.914441 0 2.125728 0 0 0.97352 0 2.072981 0 0 0.755997 0.8717 0 2.162738 0
50
+ H H2 1 0.40753297 0.68404894 0.62552948 1 0 0.099233 0 0.947943 0 0 0.106996 0 1.010989 0 0 0.109752 0 1.008469 0 0 0.119863 0.104864 0 1.013104 0
51
+ H H3 1 0.90753572 0.62552980 0.68404961 1 0 0.099252 0 0.947972 0 0 0.10703 0 1.010989 0 0 0.109786 0 1.008468 0 0 0.119871 0.104898 0 1.013105 0
52
+ H H4 1 0.19033394 0.80963020 0.82091652 1 0 0.109628 0 0.965883 0 0 0.116945 0 1.029973 0 0 0.119753 0 1.030236 0 0 0.10787 0.114816 0 1.029901 0
53
+ H H5 1 0.69033655 0.82091782 0.80962942 1 0 0.109593 0 0.965916 0 0 0.116906 0 1.030019 0 0 0.119713 0 1.030282 0 0 0.107857 0.114778 0 1.029947 0
54
+ H H6 1 0.44651695 0.07000414 0.75037357 1 0 0.120172 0 0.948768 0 0 0.127949 0 1.01482 0 0 0.131319 0 1.013244 0 0 0.113068 0.125261 0 1.016974 0
55
+ H H7 1 0.94652014 0.75037328 0.07000226 1 0 0.120181 0 0.948747 0 0 0.127955 0 1.014804 0 0 0.131325 0 1.013229 0 0 0.113077 0.125267 0 1.016959 0
56
+ H H8 1 0.65891895 0.93002415 0.56046064 1 0 0.079958 0 0.947625 0 0 0.087486 0 1.013361 0 0 0.089505 0 1.012564 0 0 0.115897 0.086128 0 1.013762 0
57
+ H H9 1 0.15891776 0.56046100 0.93002460 1 0 0.079977 0 0.947634 0 0 0.087508 0 1.01336 0 0 0.089527 0 1.012564 0 0 0.115904 0.08615 0 1.013762 0
58
+ H H10 1 0.46432055 0.78970298 0.14121405 1 0 0.103077 0 0.932628 0 0 0.118956 0 0.989376 0 0 0.120877 0 0.989369 0 0 0.09691 0.117569 0 0.989328 0
59
+ H H11 1 0.96432186 0.14121228 0.78970185 1 0 0.103038 0 0.932592 0 0 0.118937 0 0.989349 0 0 0.120859 0 0.989342 0 0 0.096907 0.11755 0 0.989301 0
60
+ H H12 1 0.56786611 0.62703794 0.10376037 1 0 0.102076 0 0.914474 0 0 0.120622 0 0.966673 0 0 0.122651 0 0.966415 0 0 0.102064 0.11874 0 0.967309 0
61
+ H H13 1 0.06786737 0.10376143 0.62703259 1 0 0.102062 0 0.914455 0 0 0.120631 0 0.966654 0 0 0.122671 0 0.966382 0 0 0.10206 0.118748 0 0.967291 0
62
+ H H14 1 0.32692229 0.59020897 0.27591818 1 0 0.040085 0 0.925731 0 0 0.056618 0 0.982144 0 0 0.057266 0 0.982574 0 0 0.094277 0.056044 0 0.981884 0
63
+ H H15 1 0.82692429 0.27591696 0.59020549 1 0 0.040094 0 0.92579 0 0 0.056611 0 0.982238 0 0 0.057257 0 0.982673 0 0 0.094268 0.056038 0 0.981974 0
64
+ H H16 1 0.15214173 0.87460747 0.26826722 1 0 0.103236 0 0.924272 0 0 0.118314 0 0.980202 0 0 0.120655 0 0.979514 0 0 0.095645 0.116871 0 0.980387 0
65
+ H H17 1 0.65214620 0.26826431 0.87460499 1 0 0.103203 0 0.924348 0 0 0.118278 0 0.980284 0 0 0.120622 0 0.979597 0 0 0.095632 0.116836 0 0.98047 0
66
+ H H18 1 0.21508642 0.80024361 0.39384831 1 0 0.10315 0 0.929394 0 0 0.119531 0 0.984059 0 0 0.122036 0 0.982767 0 0 0.098986 0.117972 0 0.984751 0
67
+ H H19 1 0.71508551 0.39384734 0.80024246 1 0 0.103159 0 0.929447 0 0 0.119556 0 0.984093 0 0 0.122067 0 0.982798 0 0 0.098977 0.117997 0 0.984785 0
68
+ H H20 1 0.17275073 0.12707319 0.91810444 1 0 0.083156 0 0.95202 0 0 0.088118 0 1.026754 0 0 0.092236 0 1.021368 0 0 0.117395 0.085215 0 1.030594 0
69
+ H H21 1 0.67275331 0.91810292 0.12707253 1 0 0.08316 0 0.952014 0 0 0.08812 0 1.026738 0 0 0.092236 0 1.021355 0 0 0.117406 0.085218 0 1.030575 0
70
+ H H22 1 0.86379490 0.94826725 0.17321267 1 0 0.08632 0 0.949937 0 0 0.092302 0 1.022897 0 0 0.096237 0 1.017699 0 0 0.11877 0.089401 0 1.026759 0
71
+ H H23 1 0.36379367 0.17321223 0.94826698 1 0 0.086312 0 0.949954 0 0 0.092293 0 1.022913 0 0 0.096231 0 1.017716 0 0 0.118771 0.089396 0 1.026778 0
72
+ H H24 1 0.59243689 0.41208855 0.44132393 1 0 0.095522 0 0.958807 0 0 0.102931 0 1.023353 0 0 0.105857 0 1.020474 0 0 0.118676 0.100784 0 1.025504 0
73
+ H H25 1 0.09243457 0.44132498 0.41208817 1 0 0.095523 0 0.958802 0 0 0.102935 0 1.023345 0 0 0.105862 0 1.020465 0 0 0.118692 0.100788 0 1.025494 0
74
+ H H26 1 0.82477910 0.27838733 0.25661770 1 0 0.109757 0 0.964329 0 0 0.115121 0 1.03093 0 0 0.118241 0 1.030627 0 0 0.106598 0.112917 0 1.031007 0
75
+ H H27 1 0.32477930 0.25661626 0.27838661 1 0 0.109762 0 0.964366 0 0 0.115127 0 1.030961 0 0 0.118248 0 1.030656 0 0 0.106598 0.112924 0 1.031037 0
76
+ H H28 1 0.59464581 0.00029661 0.34351475 1 0 0.123338 0 0.934112 0 0 0.133375 0 0.993543 0 0 0.136726 0 0.992266 0 0 0.11508 0.130748 0 0.995333 0
77
+ H H29 1 0.09464368 0.34351412 0.00029856 1 0 0.123334 0 0.934124 0 0 0.13337 0 0.993563 0 0 0.136721 0 0.992285 0 0 0.115092 0.130744 0 0.995349 0
78
+ H H30 1 0.36974674 0.14680110 0.52414529 1 0 0.07718 0 0.951676 0 0 0.086879 0 1.012566 0 0 0.088509 0 1.012204 0 0 0.114983 0.085681 0 1.012961 0
79
+ H H31 1 0.86974681 0.52414512 0.14680318 1 0 0.077172 0 0.951686 0 0 0.086866 0 1.012581 0 0 0.088494 0 1.012219 0 0 0.11498 0.085666 0 1.012976 0
80
+ H H32 1 0.24786393 0.74703885 0.06087483 1 0 0.098307 0 0.959437 0 0 0.114623 0 1.030439 0 0 0.116461 0 1.030243 0 0 0.081853 0.113499 0 1.030254 0
81
+ H H33 1 0.74786324 0.06087316 0.74703671 1 0 0.098275 0 0.959492 0 0 0.114597 0 1.030477 0 0 0.116434 0 1.030284 0 0 0.081835 0.113473 0 1.030291 0
82
+ H H34 1 0.15668039 0.63858493 0.14305919 1 0 0.093355 0 0.975999 0 0 0.112656 0 1.042127 0 0 0.113244 0 1.044317 0 0 0.081996 0.112228 0 1.040897 0
83
+ H H35 1 0.65668009 0.14305729 0.63858481 1 0 0.093354 0 0.976009 0 0 0.11265 0 1.04214 0 0 0.11324 0 1.04433 0 0 0.081985 0.112223 0 1.040907 0
84
+ H H36 1 0.36934137 0.58331303 0.04672488 1 0 0.09574 0 0.942129 0 0 0.118233 0 0.999342 0 0 0.119762 0 0.999282 0 0 0.084313 0.117207 0 0.999271 0
85
+ H H37 1 0.86934502 0.04672369 0.58330957 1 0 0.095748 0 0.942044 0 0 0.118232 0 0.999273 0 0 0.119762 0 0.999212 0 0 0.084303 0.117204 0 0.999202 0
86
+ H H38 1 0.85999549 0.46704972 0.59010001 1 0 0.42221 0 0.887383 0 0 0.389107 0 0.956209 0 0 0.40049 0 0.93955 0 0 0.282263 0.381071 0 0.967949 0
87
+ H H39 1 0.35999573 0.59010081 0.46705015 1 0 0.422228 0 0.88736 0 0 0.389124 0 0.956184 0 0 0.400509 0 0.939522 0 0 0.282269 0.381088 0 0.967925 0
88
+ H H40 1 0.66631301 0.50187901 0.61834635 1 0 0.415437 0 0.900828 0 0 0.380878 0 0.971259 0 0 0.392979 0 0.953803 0 0 0.276189 0.372261 0 0.983637 0
89
+ H H41 1 0.16631320 0.61834650 0.50187955 1 0 0.415459 0 0.900799 0 0 0.380897 0 0.971234 0 0 0.392997 0 0.953777 0 0 0.276194 0.372281 0 0.983611 0
90
+ C C42 1 0.41323930 0.76918573 0.65696307 1 0 0.136594 0 3.682415 0 0 0.107642 0 3.927552 0 0 0.114596 0 3.945608 0 0 0.049058 0.102815 0 3.914337 0
91
+ C C43 1 0.91324237 0.65696212 0.76918611 1 0 0.136475 0 3.682529 0 0 0.107527 0 3.927647 0 0 0.11448 0 3.945706 0 0 0.049018 0.102699 0 3.914431 0
92
+ C C44 1 0.29263606 0.83898370 0.76571662 1 0 -0.140916 0 3.675091 0 0 -0.157108 0 3.912475 0 0 -0.16389 0 3.933312 0 0 -0.073546 -0.150771 0 3.896898 0
93
+ C C45 1 0.79263744 0.76571548 0.83898437 1 0 -0.140821 0 3.675122 0 0 -0.157012 0 3.912492 0 0 -0.163794 0 3.93333 0 0 -0.073525 -0.150677 0 3.896913 0
94
+ C C46 1 0.30229560 0.94947762 0.80212597 1 0 0.096777 0 3.782689 0 0 0.110439 0 4.016478 0 0 0.113037 0 4.038712 0 0 0.012346 0.108701 0 4.001844 0
95
+ C C47 1 0.80229684 0.80212666 0.94947692 1 0 0.096771 0 3.782784 0 0 0.110437 0 4.016559 0 0 0.113032 0 4.038792 0 0 0.012352 0.108699 0 4.001926 0
96
+ C C48 1 0.43518876 0.98427119 0.72664736 1 0 -0.143664 0 3.692258 0 0 -0.166908 0 3.9482 0 0 -0.173594 0 3.968444 0 0 -0.073734 -0.164832 0 3.937224 0
97
+ C C49 1 0.93518664 0.72664799 0.98427061 1 0 -0.143699 0 3.692292 0 0 -0.166941 0 3.948232 0 0 -0.173626 0 3.968475 0 0 -0.073761 -0.164865 0 3.937257 0
98
+ C C50 1 0.55249534 0.90748899 0.62082150 1 0 0.112531 0 3.731406 0 0 0.084575 0 3.982079 0 0 0.090792 0 4.001898 0 0 0.044619 0.080706 0 3.968823 0
99
+ C C51 1 0.05249617 0.62082232 0.90748920 1 0 0.112539 0 3.731333 0 0 0.084577 0 3.982012 0 0 0.090796 0 4.001833 0 0 0.044646 0.080708 0 3.968759 0
100
+ C C52 1 0.55798536 0.68471246 0.27787129 1 0 0.68425 0 3.873684 0 0 0.636403 0 4.175808 0 0 0.670017 0 4.170068 0 0 0.195751 0.61348 0 4.178597 0
101
+ C C53 1 0.05798598 0.27787030 0.68471025 1 0 0.68418 0 3.873738 0 0 0.636355 0 4.175859 0 0 0.669968 0 4.170123 0 0 0.195746 0.613432 0 4.178648 0
102
+ C C54 1 0.47684331 0.69750347 0.18130561 1 0 -0.293139 0 3.661358 0 0 -0.330324 0 3.905803 0 0 -0.336897 0 3.914803 0 0 -0.163677 -0.32524 0 3.898902 0
103
+ C C55 1 0.97684537 0.18130371 0.69750014 1 0 -0.293027 0 3.661169 0 0 -0.330276 0 3.905734 0 0 -0.336857 0 3.914735 0 0 -0.163698 -0.325191 0 3.898835 0
104
+ C C56 1 0.31280091 0.67731612 0.22537030 1 0 0.11544 0 3.630116 0 0 0.11866 0 3.866361 0 0 0.119585 0 3.884254 0 0 -0.088532 0.118316 0 3.853524 0
105
+ C C57 1 0.81280257 0.22536953 0.67731303 1 0 0.115471 0 3.630194 0 0 0.118645 0 3.866587 0 0 0.119566 0 3.884494 0 0 -0.088462 0.118302 0 3.853749 0
106
+ C C58 1 0.17501681 0.78741475 0.31799872 1 0 -0.299082 0 3.639284 0 0 -0.335933 0 3.880546 0 0 -0.342472 0 3.888194 0 0 -0.165697 -0.331398 0 3.874717 0
107
+ C C59 1 0.67501925 0.31799664 0.78741250 1 0 -0.299127 0 3.639454 0 0 -0.335974 0 3.880768 0 0 -0.342525 0 3.888423 0 0 -0.165726 -0.331442 0 3.874941 0
108
+ C C60 1 0.01723362 0.75987901 0.37508675 1 0 0.685145 0 3.868322 0 0 0.638829 0 4.164751 0 0 0.67245 0 4.159018 0 0 0.194823 0.615831 0 4.167806 0
109
+ C C61 1 0.51723315 0.37508662 0.75987765 1 0 0.685188 0 3.868312 0 0 0.63885 0 4.164773 0 0 0.672474 0 4.159038 0 0 0.194818 0.615852 0 4.167827 0
110
+ C C62 1 0.17810970 0.03030192 0.91262962 1 0 0.099756 0 3.648858 0 0 0.063667 0 3.916684 0 0 0.070458 0 3.926827 0 0 0.080813 0.058781 0 3.909939 0
111
+ C C63 1 0.67811145 0.91262887 0.03030215 1 0 0.099713 0 3.648861 0 0 0.063624 0 3.916691 0 0 0.070422 0 3.926826 0 0 0.080783 0.058739 0 3.909945 0
112
+ C C64 1 0.85842193 0.04498262 0.17859061 1 0 0.103652 0 3.639512 0 0 0.066923 0 3.905704 0 0 0.073881 0 3.91578 0 0 0.080464 0.061881 0 3.899266 0
113
+ C C65 1 0.35842187 0.17858996 0.04498261 1 0 0.103621 0 3.639534 0 0 0.066915 0 3.905736 0 0 0.073867 0 3.91582 0 0 0.080468 0.061867 0 3.899304 0
114
+ C C66 1 0.59683150 0.32069139 0.41627054 1 0 0.130646 0 3.697097 0 0 0.099826 0 3.947653 0 0 0.106583 0 3.96604 0 0 0.047217 0.095173 0 3.934258 0
115
+ C C67 1 0.09682722 0.41626936 0.32069351 1 0 0.130666 0 3.697146 0 0 0.099838 0 3.947695 0 0 0.106594 0 3.966083 0 0 0.047157 0.095185 0 3.934299 0
116
+ C C68 1 0.72562665 0.24642409 0.31363330 1 0 -0.138511 0 3.673251 0 0 -0.153029 0 3.908623 0 0 -0.159945 0 3.929389 0 0 -0.073951 -0.146847 0 3.892945 0
117
+ C C69 1 0.22562673 0.31363224 0.24642491 1 0 -0.138583 0 3.673259 0 0 -0.15308 0 3.908657 0 0 -0.159995 0 3.929423 0 0 -0.073944 -0.146897 0 3.892978 0
118
+ C C70 1 0.72770541 0.12860224 0.28473643 1 0 0.101428 0 3.777666 0 0 0.116751 0 4.007586 0 0 0.119729 0 4.029494 0 0 0.013146 0.114881 0 3.992938 0
119
+ C C71 1 0.22770515 0.28473575 0.12860308 1 0 0.101526 0 3.777555 0 0 0.11678 0 4.007579 0 0 0.119758 0 4.029486 0 0 0.013149 0.11491 0 3.992929 0
120
+ C C72 1 0.59759631 0.09138658 0.36164222 1 0 -0.144378 0 3.684346 0 0 -0.167048 0 3.938412 0 0 -0.173973 0 3.958322 0 0 -0.072233 -0.164469 0 3.927019 0
121
+ C C73 1 0.09759748 0.36163833 0.09138720 1 0 -0.144385 0 3.684275 0 0 -0.167048 0 3.938385 0 0 -0.173968 0 3.958289 0 0 -0.072253 -0.16447 0 3.926992 0
122
+ C C74 1 0.47242249 0.17241891 0.46175927 1 0 0.114167 0 3.736837 0 0 0.085568 0 3.99038 0 0 0.092092 0 4.010099 0 0 0.043652 0.081293 0 3.97725 0
123
+ C C75 1 0.97242250 0.46175702 0.17241843 1 0 0.114144 0 3.736806 0 0 0.085558 0 3.990333 0 0 0.092082 0 4.010051 0 0 0.043634 0.081282 0 3.977205 0
124
+ C C76 1 0.26923760 0.66076955 0.11248322 1 0 -0.320844 0 3.679779 0 0 -0.397327 0 3.921435 0 0 -0.400649 0 3.932408 0 0 -0.249049 -0.394508 0 3.913099 0
125
+ C C77 1 0.76923904 0.11248148 0.66076638 1 0 -0.320805 0 3.67973 0 0 -0.397253 0 3.921401 0 0 -0.400567 0 3.932357 0 0 -0.248999 -0.394435 0 3.913063 0
126
+ N N78 1 0.54140357 0.80262625 0.58557547 1 0 -0.322112 0 3.239652 0 0 -0.244198 0 3.499411 0 0 -0.264045 0 3.518304 0 0 -0.3245 -0.229387 0 3.48541 0
127
+ N N79 1 0.04140751 0.58557547 0.80262465 1 0 -0.322012 0 3.239551 0 0 -0.244106 0 3.499301 0 0 -0.263953 0 3.518201 0 0 -0.324473 -0.229295 0 3.485301 0
128
+ N N80 1 0.07513911 0.99031410 0.99941438 1 0 -0.207648 0 3.023205 0 0 -0.177353 0 3.312878 0 0 -0.186209 0 3.329346 0 0 -0.210611 -0.171548 0 3.301985 0
129
+ N N81 1 0.57513747 0.99941385 0.99031649 1 0 -0.207646 0 3.023154 0 0 -0.177352 0 3.312831 0 0 -0.186208 0 3.329295 0 0 -0.210597 -0.171548 0 3.301939 0
130
+ N N82 1 0.96513379 0.08369676 0.09422929 1 0 -0.209462 0 3.012388 0 0 -0.181503 0 3.300166 0 0 -0.189968 0 3.315888 0 0 -0.214726 -0.176054 0 3.289824 0
131
+ N N83 1 0.46513318 0.09422944 0.08369741 1 0 -0.209431 0 3.012426 0 0 -0.181468 0 3.300196 0 0 -0.189934 0 3.315921 0 0 -0.214729 -0.17602 0 3.289857 0
132
+ N N84 1 0.47154741 0.28487785 0.48946301 1 0 -0.332159 0 3.238841 0 0 -0.255817 0 3.501619 0 0 -0.27566 0 3.521053 0 0 -0.324395 -0.241149 0 3.487615 0
133
+ N N85 1 0.97154760 0.48946358 0.28487635 1 0 -0.332163 0 3.238967 0 0 -0.255806 0 3.501716 0 0 -0.275651 0 3.521151 0 0 -0.324342 -0.241138 0 3.487711 0
134
+ O O86 1 0.66082079 0.73984181 0.25720731 1 0 -0.653812 0 1.97806 0 0 -0.592788 0 2.231122 0 0 -0.622617 0 2.222308 0 0 -0.335813 -0.571725 0 2.237025 0
135
+ O O87 1 0.16082184 0.25720842 0.73984090 1 0 -0.653792 0 1.978069 0 0 -0.59276 0 2.231135 0 0 -0.622595 0 2.222323 0 0 -0.335805 -0.571697 0 2.237038 0
136
+ O O88 1 0.75931584 0.53473557 0.58482721 1 0 -0.871464 0 1.888826 0 0 -0.812506 0 2.102339 0 0 -0.835683 0 2.066108 0 0 -0.607344 -0.796029 0 2.127668 0
137
+ O O89 1 0.25931685 0.58482845 0.53473693 1 0 -0.871497 0 1.888794 0 0 -0.812534 0 2.102326 0 0 -0.835715 0 2.066087 0 0 -0.607348 -0.796059 0 2.127656 0
138
+ O O90 1 0.53117005 0.61587323 0.37049982 1 0 -0.666984 0 1.980317 0 0 -0.602448 0 2.216358 0 0 -0.630308 0 2.205946 0 0 -0.326661 -0.583055 0 2.222734 0
139
+ O O91 1 0.03116803 0.37049979 0.61587333 1 0 -0.666965 0 1.980367 0 0 -0.602437 0 2.216411 0 0 -0.630295 0 2.205997 0 0 -0.326649 -0.583044 0 2.222789 0
140
+ O O92 1 0.89775138 0.81493237 0.33791779 1 0 -0.645208 0 1.945514 0 0 -0.583402 0 2.1886 0 0 -0.612079 0 2.179873 0 0 -0.32937 -0.562999 0 2.194495 0
141
+ O O93 1 0.39775130 0.33791681 0.81492930 1 0 -0.645229 0 1.945539 0 0 -0.583402 0 2.188624 0 0 -0.612077 0 2.179895 0 0 -0.329363 -0.562999 0 2.194522 0
142
+ O O94 1 0.01222026 0.67518618 0.45525255 1 0 -0.664701 0 1.993551 0 0 -0.593708 0 2.223212 0 0 -0.623342 0 2.214233 0 0 -0.326759 -0.572857 0 2.228837 0
143
+ O O95 1 0.51222128 0.45525215 0.67518629 1 0 -0.664716 0 1.993586 0 0 -0.593705 0 2.223251 0 0 -0.623342 0 2.214273 0 0 -0.326759 -0.572856 0 2.228878 0
qmof_database/relaxed_structures/qmof-961be1d.cif ADDED
@@ -0,0 +1,303 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C23NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.97407067
5
+ _cell_length_b 17.84733766
6
+ _cell_length_c 17.84731087
7
+ _cell_angle_alpha 104.81421231
8
+ _cell_angle_beta 92.08009918
9
+ _cell_angle_gamma 92.08008565
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C23NO4
12
+ _chemical_formula_sum 'Zn6 H96 C138 N6 O24'
13
+ _cell_volume 4295.54002985
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 0.10139814 0.92033235 0.08859499 1 1.277122 0 0.669462 0.819811 0 2.411037 0
35
+ Zn Zn1 1 0.89860165 0.91140210 0.07966615 1 1.281285 0 0.669476 0.819833 0 2.411089 0
36
+ Zn Zn2 1 0.41599027 0.45741624 0.28965362 1 1.286618 0 0.671379 0.81673 0 2.434801 0
37
+ Zn Zn3 1 0.58400684 0.71034430 0.54258388 1 1.286564 0 0.671383 0.816732 0 2.434708 0
38
+ Zn Zn4 1 0.21161844 0.44651171 0.27712950 1 1.286724 0 0.669243 0.822104 0 2.384449 0
39
+ Zn Zn5 1 0.78837878 0.72287346 0.55349129 1 1.286836 0 0.669314 0.822098 0 2.384406 0
40
+ H H6 1 0.84689867 0.89712491 0.31660524 1 0.065507 0 0.101164 0.105323 0 1.01554 0
41
+ H H7 1 0.15310498 0.68339253 0.10286703 1 0.065457 0 0.101137 0.105219 0 1.015615 0
42
+ H H8 1 0.14878282 0.95595273 0.33397141 1 0.106835 0 0.09895 0.103576 0 1.060152 0
43
+ H H9 1 0.85121976 0.66602849 0.04404515 1 0.107023 0 0.098941 0.1036 0 1.060206 0
44
+ H H10 1 0.24267885 0.96448186 0.44874770 1 0.035257 0 0.08959 0.128113 0 1.016185 0
45
+ H H11 1 0.75732201 0.55125281 0.03551765 1 0.035331 0 0.089582 0.128113 0 1.016223 0
46
+ H H12 1 0.20053464 0.90733751 0.51064328 1 0.044439 0 0.088189 0.122111 0 1.00485 0
47
+ H H13 1 0.79946901 0.48935845 0.09266209 1 0.044524 0 0.088204 0.122142 0 1.004819 0
48
+ H H14 1 0.18168929 0.00764008 0.53416882 1 0.042807 0 0.093031 0.129108 0 0.991413 0
49
+ H H15 1 0.81830747 0.46582962 0.99235820 1 0.042756 0 0.093015 0.129078 0 0.991407 0
50
+ H H16 1 0.85332378 0.89099461 0.45541428 1 0.083883 0 0.103808 0.115768 0 1.014567 0
51
+ H H17 1 0.14667874 0.54458356 0.10899992 1 0.083872 0 0.103836 0.115782 0 1.01454 0
52
+ H H18 1 0.85005727 0.89507339 0.69098552 1 0.116607 0 0.104347 0.119912 0 1.013451 0
53
+ H H19 1 0.14994379 0.30901386 0.10492642 1 0.116592 0 0.104349 0.119952 0 1.01342 0
54
+ H H20 1 0.24264679 0.94853980 0.75713569 1 0.034823 0 0.090319 0.125311 0 0.997032 0
55
+ H H21 1 0.75735411 0.24286592 0.05145945 1 0.034839 0 0.090335 0.125353 0 0.997117 0
56
+ H H22 1 0.18257478 0.99878608 0.69630567 1 0.061908 0 0.096461 0.13599 0 0.985312 0
57
+ H H23 1 0.81742326 0.30369502 0.00121388 1 0.061877 0 0.096467 0.136014 0 0.985363 0
58
+ H H24 1 0.19819815 0.89893703 0.66143895 1 0.030445 0 0.08574 0.113935 0 1.037473 0
59
+ H H25 1 0.80180343 0.33856074 0.10106292 1 0.030462 0 0.08574 0.11398 0 1.037411 0
60
+ H H26 1 0.14750902 0.92709500 0.85954972 1 0.063065 0 0.100359 0.109742 0 1.012687 0
61
+ H H27 1 0.85249045 0.14045125 0.07290393 1 0.063063 0 0.100384 0.109791 0 1.012642 0
62
+ H H28 1 0.84217561 0.88976005 0.82955343 1 0.075711 0 0.10299 0.107344 0 1.014848 0
63
+ H H29 1 0.15782476 0.17044561 0.11023777 1 0.075805 0 0.103002 0.107323 0 1.014816 0
64
+ H H30 1 0.25032956 0.81463842 0.11354331 1 0.140766 0 0.124691 0.099446 0 1.010972 0
65
+ H H31 1 0.74967035 0.88645537 0.18535911 1 0.140798 0 0.124678 0.099393 0 1.010972 0
66
+ H H32 1 0.25628278 0.02635181 0.05940915 1 0.129789 0 0.129736 0.108367 0 0.980489 0
67
+ H H33 1 0.74371797 0.94058894 0.97364347 1 0.129862 0 0.129764 0.108406 0 0.980468 0
68
+ H H34 1 0.43587325 0.02917033 0.05266384 1 0.092809 0 0.115081 0.122501 0 0.984291 0
69
+ H H35 1 0.56412622 0.94733473 0.97082520 1 0.092738 0 0.115076 0.122528 0 0.984272 0
70
+ H H36 1 0.42952452 0.80962026 0.11375434 1 0.086889 0 0.113038 0.118777 0 1.006092 0
71
+ H H37 1 0.57047478 0.88624491 0.19037730 1 0.086954 0 0.113045 0.118775 0 1.006088 0
72
+ H H38 1 0.46555651 0.22471771 0.28312619 1 0.089434 0 0.100785 0.10516 0 1.026659 0
73
+ H H39 1 0.53444354 0.71687733 0.77528707 1 0.089257 0 0.100779 0.105188 0 1.02664 0
74
+ H H40 1 0.15914847 0.19654482 0.25682454 1 0.0939 0 0.104638 0.108363 0 1.010934 0
75
+ H H41 1 0.84085042 0.74317500 0.80345758 1 0.094147 0 0.104639 0.108384 0 1.010965 0
76
+ H H42 1 0.16836991 0.05790782 0.26186839 1 0.137072 0 0.105175 0.122466 0 1.019245 0
77
+ H H43 1 0.83163189 0.73812915 0.94209349 1 0.136907 0 0.105178 0.122485 0 1.019291 0
78
+ H H44 1 0.51110443 0.06200569 0.34930895 1 0.064905 0 0.093583 0.131973 0 1.007178 0
79
+ H H45 1 0.48889789 0.65069252 0.93799761 1 0.064899 0 0.093603 0.132 0 1.007173 0
80
+ H H46 1 0.56301582 0.12065202 0.29295606 1 0.032947 0 0.092815 0.130286 0 0.991968 0
81
+ H H47 1 0.43698585 0.70704533 0.87934970 1 0.032981 0 0.092806 0.130239 0 0.991932 0
82
+ H H48 1 0.51435276 0.02542700 0.24805078 1 0.03866 0 0.083804 0.114753 0 1.038737 0
83
+ H H49 1 0.48564816 0.75195093 0.97457630 1 0.038594 0 0.083798 0.114739 0 1.038706 0
84
+ H H50 1 0.52249340 0.88321778 0.31530277 1 0.042578 0 0.087975 0.119877 0 1.0133 0
85
+ H H51 1 0.47750710 0.68469829 0.11678469 1 0.042517 0 0.087981 0.119879 0 1.013391 0
86
+ H H52 1 0.53775700 0.83245963 0.38870274 1 0.042049 0 0.095021 0.145359 0 1.000262 0
87
+ H H53 1 0.46224102 0.61129971 0.16754311 1 0.042069 0 0.095017 0.145338 0 1.000252 0
88
+ H H54 1 0.46885327 0.91682562 0.40446566 1 0.050738 0 0.091007 0.126949 0 1.016516 0
89
+ H H55 1 0.53114471 0.59553488 0.08317603 1 0.050775 0 0.091 0.126914 0 1.016543 0
90
+ H H56 1 0.17523351 0.82037880 0.24487891 1 0.109713 0 0.105677 0.116884 0 1.011395 0
91
+ H H57 1 0.82476601 0.75512152 0.17962325 1 0.109771 0 0.105705 0.116947 0 1.011327 0
92
+ H H58 1 0.16878703 0.68100614 0.24839521 1 0.086337 0 0.101295 0.105443 0 1.02317 0
93
+ H H59 1 0.83121460 0.75160406 0.31899781 1 0.086692 0 0.101315 0.105556 0 1.023212 0
94
+ H H60 1 0.45343586 0.71197887 0.35522205 1 0.119928 0 0.10283 0.109645 0 1.061276 0
95
+ H H61 1 0.54656432 0.64477887 0.28802345 1 0.119505 0 0.10283 0.109651 0 1.061314 0
96
+ H H62 1 0.47875943 0.45704098 0.05509349 1 0.08769 0 0.101251 0.109398 0 1.016006 0
97
+ H H63 1 0.52123925 0.94490956 0.54296323 1 0.087704 0 0.101275 0.109416 0 1.016062 0
98
+ H H64 1 0.17381430 0.41369425 0.02831628 1 0.1085 0 0.100849 0.10382 0 1.044391 0
99
+ H H65 1 0.82618738 0.97167969 0.58629959 1 0.108583 0 0.100915 0.103912 0 1.044407 0
100
+ H H66 1 0.17825055 0.42002405 0.89047908 1 0.078592 0 0.105208 0.109643 0 0.98686 0
101
+ H H67 1 0.82175385 0.10951616 0.57996661 1 0.078443 0 0.105188 0.109649 0 0.986855 0
102
+ H H68 1 0.57061202 0.48071697 0.95278147 1 0.039182 0 0.090629 0.12621 0 1.004369 0
103
+ H H69 1 0.42938950 0.04722414 0.51928667 1 0.039281 0 0.090618 0.126197 0 1.004411 0
104
+ H H70 1 0.50924608 0.51893214 0.88239266 1 0.04695 0 0.090808 0.126146 0 1.018175 0
105
+ H H71 1 0.49075696 0.11761060 0.48107219 1 0.046924 0 0.090792 0.126136 0 1.018174 0
106
+ H H72 1 0.52997611 0.41928625 0.86107920 1 0.04175 0 0.095872 0.134629 0 0.983278 0
107
+ H H73 1 0.47003165 0.13892451 0.58071801 1 0.041814 0 0.095881 0.13464 0 0.983204 0
108
+ H H74 1 0.18689772 0.39917785 0.64590182 1 0.074638 0 0.102777 0.105384 0 0.993648 0
109
+ H H75 1 0.81310373 0.35409976 0.60081921 1 0.074716 0 0.102803 0.105435 0 0.993679 0
110
+ H H76 1 0.53451665 0.49287187 0.70471723 1 0.048574 0 0.095195 0.135071 0 0.982904 0
111
+ H H77 1 0.46548365 0.29528359 0.50713035 1 0.048636 0 0.0952 0.13508 0 0.982846 0
112
+ H H78 1 0.46412515 0.56820504 0.75437680 1 0.078971 0 0.086537 0.119712 0 1.022763 0
113
+ H H79 1 0.53587296 0.24562286 0.43179624 1 0.07899 0 0.086562 0.119729 0 1.022725 0
114
+ H H80 1 0.52570575 0.57790651 0.67101135 1 0.068769 0 0.093275 0.141412 0 1.006803 0
115
+ H H81 1 0.47429347 0.32898867 0.42209460 1 0.068802 0 0.093235 0.141378 0 1.006765 0
116
+ H H82 1 0.45225630 0.53173290 0.54473911 1 0.114735 0 0.102195 0.113355 0 1.052652 0
117
+ H H83 1 0.54774398 0.45525763 0.46826550 1 0.115054 0 0.1022 0.113392 0 1.05266 0
118
+ H H84 1 0.17865899 0.40660573 0.50747741 1 0.070394 0 0.104395 0.112549 0 0.993908 0
119
+ H H85 1 0.82133862 0.49252253 0.59339106 1 0.070437 0 0.104409 0.112571 0 0.993911 0
120
+ H H86 1 0.55243627 0.34145237 0.22074828 1 0.098381 0 0.126641 0.102323 0 0.978527 0
121
+ H H87 1 0.44755901 0.77925176 0.65855195 1 0.09827 0 0.126625 0.102283 0 0.978547 0
122
+ H H88 1 0.58279015 0.56004430 0.37259309 1 0.152765 0 0.125869 0.105746 0 1.005131 0
123
+ H H89 1 0.41720667 0.62740713 0.43995934 1 0.152769 0 0.12592 0.105789 0 1.005088 0
124
+ H H90 1 0.76081868 0.55959921 0.37209779 1 0.107272 0 0.112939 0.127101 0 1.015892 0
125
+ H H91 1 0.23917749 0.62790003 0.44040383 1 0.107542 0 0.112922 0.127102 0 1.015938 0
126
+ H H92 1 0.73043127 0.33069960 0.21376297 1 0.097898 0 0.11183 0.117982 0 1.009045 0
127
+ H H93 1 0.26956340 0.78623514 0.66930504 1 0.097763 0 0.111789 0.117887 0 1.00912 0
128
+ H H94 1 0.88415928 0.56745198 0.28950724 1 0.099888 0 0.115491 0.125314 0 0.992223 0
129
+ H H95 1 0.11583841 0.71049451 0.43255561 1 0.100041 0 0.115501 0.125318 0 0.992297 0
130
+ H H96 1 0.87767843 0.32222962 0.27904193 1 0.088955 0 0.117355 0.125011 0 0.980926 0
131
+ H H97 1 0.12231657 0.72096004 0.67777702 1 0.088771 0 0.117385 0.125034 0 0.980952 0
132
+ H H98 1 0.05611909 0.32827878 0.27101664 1 0.148367 0 0.127119 0.103675 0 0.993781 0
133
+ H H99 1 0.94387618 0.72898366 0.67172639 1 0.148197 0 0.127092 0.103624 0 0.993773 0
134
+ H H100 1 0.06276670 0.56242922 0.28157856 1 0.137818 0 0.122366 0.097847 0 1.003904 0
135
+ H H101 1 0.93723173 0.71842482 0.43757776 1 0.137999 0 0.122307 0.097755 0 1.004015 0
136
+ C C102 1 0.99571431 0.92839558 0.23367044 1 1.557449 0 0.212772 0.586856 0 4.169764 0
137
+ C C103 1 0.00428596 0.76632948 0.07159686 1 1.557682 0 0.212724 0.586708 0 4.169779 0
138
+ C C104 1 0.99764472 0.92739126 0.31729988 1 0.019676 0 -0.021312 -0.029983 0 3.990012 0
139
+ C C105 1 0.00236052 0.68270168 0.07260225 1 0.019244 0 -0.021246 -0.029829 0 3.989823 0
140
+ C C106 1 0.91402325 0.90904700 0.35132928 1 -0.07263 0 -0.091216 -0.105035 0 4.014017 0
141
+ C C107 1 0.08598114 0.64866986 0.09094963 1 -0.071994 0 -0.091155 -0.104879 0 4.013974 0
142
+ C C108 1 0.08439843 0.94244774 0.36153938 1 -0.108012 0 -0.089895 -0.163705 0 3.951859 0
143
+ C C109 1 0.91560346 0.63846149 0.05754901 1 -0.10824 0 -0.089982 -0.163923 0 3.951866 0
144
+ C C110 1 0.09017784 0.93995876 0.43894521 1 0.029116 0 -0.002033 0.132822 0 3.927127 0
145
+ C C111 1 0.90982456 0.56105555 0.06003585 1 0.02964 0 -0.002002 0.132853 0 3.927211 0
146
+ C C112 1 0.18396115 0.95573202 0.48524885 1 -0.059127 0 -0.237215 -0.403642 0 3.976604 0
147
+ C C113 1 0.81603978 0.51475167 0.04426520 1 -0.059657 0 -0.237232 -0.403668 0 3.976659 0
148
+ C C114 1 0.91745478 0.90584228 0.42824774 1 -0.002752 0 -0.085913 -0.124143 0 3.959529 0
149
+ C C115 1 0.08255029 0.57174861 0.09414785 1 -0.003308 0 -0.085947 -0.124149 0 3.959498 0
150
+ C C116 1 0.00485895 0.92189885 0.47299814 1 0.086211 0 -0.004174 0.067271 0 4.090162 0
151
+ C C117 1 0.99514221 0.52700148 0.07809357 1 0.086156 0 -0.00418 0.067312 0 4.090041 0
152
+ C C118 1 0.00666155 0.92064157 0.55180510 1 -0.053547 0 -0.039374 -0.094183 0 4.115854 0
153
+ C C119 1 0.99333824 0.44819334 0.07935676 1 -0.053692 0 -0.03935 -0.09421 0 4.116172 0
154
+ C C120 1 0.00633527 0.92030893 0.62018083 1 -0.334833 0 -0.037701 -0.091076 0 4.113376 0
155
+ C C121 1 0.99366411 0.37982402 0.07968715 1 -0.334416 0 -0.037681 -0.091007 0 4.113671 0
156
+ C C122 1 0.00339703 0.91757216 0.69842499 1 0.047217 0 -0.005308 0.066821 0 4.093162 0
157
+ C C123 1 0.99660117 0.30157589 0.08242495 1 0.046786 0 -0.005392 0.066719 0 4.093223 0
158
+ C C124 1 0.91456682 0.90378903 0.72894018 1 -0.004398 0 -0.082402 -0.116796 0 3.946903 0
159
+ C C125 1 0.08543189 0.27106091 0.09620740 1 -0.004265 0 -0.082392 -0.116887 0 3.946897 0
160
+ C C126 1 0.08924383 0.92719366 0.74580393 1 0.013022 0 -0.006457 0.121256 0 3.95222 0
161
+ C C127 1 0.91075705 0.25419434 0.07280270 1 0.012988 0 -0.006331 0.121495 0 3.952197 0
162
+ C C128 1 0.18331797 0.94406634 0.71397482 1 -0.07724 0 -0.237979 -0.407629 0 3.995641 0
163
+ C C129 1 0.81668120 0.28602518 0.05593212 1 -0.077212 0 -0.238033 -0.407816 0 3.995703 0
164
+ C C130 1 0.08305749 0.92081517 0.82170657 1 -0.040829 0 -0.092846 -0.168197 0 3.964547 0
165
+ C C131 1 0.91694298 0.17829290 0.07918231 1 -0.040685 0 -0.092885 -0.168251 0 3.9646 0
166
+ C C132 1 0.91041832 0.89985415 0.80540051 1 -0.027508 0 -0.088793 -0.102012 0 4.005253 0
167
+ C C133 1 0.08958246 0.19460085 0.10014500 1 -0.027514 0 -0.088739 -0.1018 0 4.005115 0
168
+ C C134 1 0.99478217 0.90752094 0.85218560 1 -0.024346 0 -0.020307 -0.027552 0 3.9876 0
169
+ C C135 1 0.00521948 0.14781383 0.09247447 1 -0.024658 0 -0.02036 -0.027822 0 3.987834 0
170
+ C C136 1 0.99110014 0.90355047 0.93482991 1 1.559186 0 0.212113 0.591475 0 4.16787 0
171
+ C C137 1 0.00890020 0.06516985 0.09644585 1 1.559291 0 0.212212 0.591737 0 4.167766 0
172
+ C C138 1 0.29503200 0.86084639 0.10105562 1 0.511501 0 0.062588 0.112699 0 3.911636 0
173
+ C C139 1 0.70496824 0.89894265 0.13914990 1 0.511833 0 0.062583 0.112716 0 3.911667 0
174
+ C C140 1 0.29838101 0.97921654 0.06934005 1 0.47958 0 0.063031 0.109422 0 3.910303 0
175
+ C C141 1 0.70161867 0.93065629 0.02077911 1 0.479435 0 0.062973 0.109344 0 3.910248 0
176
+ C C142 1 0.39756416 0.98011132 0.06577521 1 0.004649 0 -0.076221 -0.175435 0 3.94437 0
177
+ C C143 1 0.60243414 0.93422222 0.01988567 1 0.004876 0 -0.076204 -0.175441 0 3.944301 0
178
+ C C144 1 0.39416841 0.85847529 0.10054498 1 -0.007362 0 -0.07381 -0.170911 0 3.945101 0
179
+ C C145 1 0.60583224 0.89945238 0.14152003 1 -0.007504 0 -0.073869 -0.170929 0 3.945184 0
180
+ C C146 1 0.44731993 0.91887736 0.08215934 1 -0.031676 0 0.015382 0.1029 0 3.996142 0
181
+ C C147 1 0.55267742 0.91783739 0.08111852 1 -0.099291 0 0.015407 0.10287 0 3.996238 0
182
+ C C148 1 0.30798799 0.30212608 0.26982474 1 1.554231 0 0.214672 0.588752 0 4.174274 0
183
+ C C149 1 0.69201217 0.73017305 0.69787444 1 1.554238 0 0.214684 0.588829 0 4.174186 0
184
+ C C150 1 0.31211876 0.21863850 0.27022959 1 -0.057201 0 -0.020268 -0.030045 0 3.991119 0
185
+ C C151 1 0.68788036 0.72977112 0.78136276 1 -0.057045 0 -0.020302 -0.030119 0 3.991219 0
186
+ C C152 1 0.40116996 0.18725499 0.27887880 1 -0.055684 0 -0.090363 -0.165136 0 3.970433 0
187
+ C C153 1 0.59882933 0.72112423 0.81274838 1 -0.055529 0 -0.090333 -0.165094 0 3.970291 0
188
+ C C154 1 0.22795056 0.17200344 0.26422997 1 -0.017854 0 -0.086038 -0.097044 0 4.002464 0
189
+ C C155 1 0.77205023 0.73576971 0.82799809 1 -0.018118 0 -0.08603 -0.097062 0 4.002592 0
190
+ C C156 1 0.23290006 0.09553185 0.26789455 1 -0.041997 0 -0.081791 -0.113095 0 3.934572 0
191
+ C C157 1 0.76710217 0.73210442 0.90446990 1 -0.041899 0 -0.081804 -0.113084 0 3.934657 0
192
+ C C158 1 0.40857347 0.11106521 0.28375959 1 0.014247 0 -0.007199 0.119627 0 3.953666 0
193
+ C C159 1 0.59142787 0.71624156 0.88893869 1 0.014491 0 -0.007164 0.119648 0 3.953496 0
194
+ C C160 1 0.50431973 0.07845642 0.29405043 1 -0.082381 0 -0.238187 -0.406476 0 3.985086 0
195
+ C C161 1 0.49568270 0.70595099 0.92154737 1 -0.082334 0 -0.238231 -0.406466 0 3.985012 0
196
+ C C162 1 0.32251790 0.06483915 0.27897962 1 0.084676 0 -0.004121 0.068883 0 4.086907 0
197
+ C C163 1 0.67748481 0.72102057 0.93516287 1 0.084382 0 -0.004081 0.06887 0 4.087123 0
198
+ C C164 1 0.32510987 0.98790110 0.28594294 1 -0.161826 0 -0.036726 -0.087355 0 4.106734 0
199
+ C C165 1 0.67489069 0.71405569 0.01209744 1 -0.162094 0 -0.036819 -0.087478 0 4.106552 0
200
+ C C166 1 0.32290652 0.92134754 0.29233954 1 -0.23112 0 -0.039129 -0.101242 0 4.135512 0
201
+ C C167 1 0.67709513 0.70765859 0.07865661 1 -0.230783 0 -0.039041 -0.101185 0 4.135151 0
202
+ C C168 1 0.31881302 0.84369093 0.29733852 1 0.077408 0 -0.004418 0.065266 0 4.093443 0
203
+ C C169 1 0.68118526 0.70266023 0.15631211 1 0.077377 0 -0.004535 0.065142 0 4.093395 0
204
+ C C170 1 0.39843073 0.81354533 0.32975037 1 -0.018099 0 -0.00218 0.135033 0 3.923615 0
205
+ C C171 1 0.60156675 0.67025017 0.18645704 1 -0.01813 0 -0.002142 0.135263 0 3.923373 0
206
+ C C172 1 0.48664065 0.86374682 0.36143097 1 -0.069266 0 -0.238727 -0.406905 0 3.960086 0
207
+ C C173 1 0.51335714 0.63857009 0.13625552 1 -0.069278 0 -0.238722 -0.406904 0 3.960153 0
208
+ C C174 1 0.23561793 0.79584483 0.26916215 1 -0.028903 0 -0.086626 -0.125524 0 3.961007 0
209
+ C C175 1 0.76438195 0.73083677 0.20415820 1 -0.028902 0 -0.086547 -0.125442 0 3.960873 0
210
+ C C176 1 0.23198481 0.71856510 0.27124886 1 -0.128681 0 -0.09362 -0.112112 0 4.012275 0
211
+ C C177 1 0.76801577 0.72874987 0.28143744 1 -0.12993 0 -0.093692 -0.112366 0 4.012324 0
212
+ C C178 1 0.39287658 0.73572016 0.33049940 1 -0.02614 0 -0.089676 -0.16587 0 3.9518 0
213
+ C C179 1 0.60712432 0.66950025 0.26428206 1 -0.026054 0 -0.089695 -0.165986 0 3.95184 0
214
+ C C180 1 0.31160555 0.68759605 0.30051137 1 0.013163 0 -0.02301 -0.035241 0 4.007174 0
215
+ C C181 1 0.68839423 0.69948663 0.31240568 1 0.013974 0 -0.022955 -0.035043 0 4.007055 0
216
+ C C182 1 0.31175321 0.60315510 0.29754439 1 1.534107 0 0.213757 0.577493 0 4.186882 0
217
+ C C183 1 0.68824905 0.70245361 0.39684643 1 1.533249 0 0.213544 0.577011 0 4.187313 0
218
+ C C184 1 0.32426427 0.43672629 0.13405827 1 1.548653 0 0.210926 0.581885 0 4.178336 0
219
+ C C185 1 0.67573731 0.86594088 0.56327261 1 1.548552 0 0.210892 0.581813 0 4.178345 0
220
+ C C186 1 0.32642461 0.43584418 0.05005450 1 -0.048684 0 -0.021432 -0.030434 0 3.990365 0
221
+ C C187 1 0.67357537 0.94994576 0.56415554 1 -0.048703 0 -0.021471 -0.030382 0 3.990506 0
222
+ C C188 1 0.41354372 0.44930468 0.01796664 1 -0.02745 0 -0.089657 -0.164952 0 3.96266 0
223
+ C C189 1 0.58645792 0.98203291 0.55069526 1 -0.027487 0 -0.089638 -0.164912 0 3.962643 0
224
+ C C190 1 0.24142823 0.42453861 0.00355437 1 -0.017583 0 -0.089557 -0.103743 0 4.010341 0
225
+ C C191 1 0.75857494 0.99644484 0.57545961 1 -0.017743 0 -0.089607 -0.103863 0 4.010198 0
226
+ C C192 1 0.24400902 0.42822138 0.92695169 1 -0.035975 0 -0.084635 -0.121518 0 3.967781 0
227
+ C C193 1 0.75599639 0.07304710 0.57177455 1 -0.035899 0 -0.084704 -0.120852 0 3.9682 0
228
+ C C194 1 0.41812033 0.45409079 0.94139113 1 -0.005533 0 -0.004087 0.124534 0 3.935461 0
229
+ C C195 1 0.58188163 0.05860971 0.54590686 1 -0.005463 0 -0.004063 0.125256 0 3.935892 0
230
+ C C196 1 0.51198162 0.46922137 0.90814425 1 -0.049667 0 -0.234973 -0.407168 0 3.982894 0
231
+ C C197 1 0.48802312 0.09185890 0.53078162 1 -0.049753 0 -0.23499 -0.407147 0 3.982857 0
232
+ C C198 1 0.33126366 0.44391942 0.89506751 1 0.032771 0 -0.002995 0.078978 0 4.079148 0
233
+ C C199 1 0.66873996 0.10493032 0.55607559 1 0.03313 0 -0.002833 0.076907 0 4.08245 0
234
+ C C200 1 0.33085625 0.44998310 0.81753077 1 0.020199 0 -0.043171 -0.104363 0 4.130895 0
235
+ C C201 1 0.66914925 0.18246638 0.55000975 1 0.018879 0 -0.043306 -0.103875 0 4.131519 0
236
+ C C202 1 0.32801868 0.45580778 0.75067918 1 -0.39424 0 -0.044881 -0.101863 0 4.130743 0
237
+ C C203 1 0.67198480 0.24932051 0.54418826 1 -0.393231 0 -0.044786 -0.101655 0 4.130491 0
238
+ C C204 1 0.32414004 0.46185446 0.67308718 1 0.07533 0 -0.003345 0.072287 0 4.085 0
239
+ C C205 1 0.67585981 0.32691222 0.53814572 1 0.075585 0 -0.003409 0.072121 0 4.085105 0
240
+ C C206 1 0.24435278 0.42863646 0.62311469 1 -0.062012 0 -0.089166 -0.128642 0 3.990874 0
241
+ C C207 1 0.75565071 0.37688472 0.57136116 1 -0.062095 0 -0.089184 -0.128679 0 3.990813 0
242
+ C C208 1 0.39993659 0.50076180 0.64487009 1 0.013602 0 -0.001207 0.136006 0 3.916263 0
243
+ C C209 1 0.60005984 0.35512662 0.49923398 1 0.013426 0 -0.001203 0.136058 0 3.916243 0
244
+ C C210 1 0.48543884 0.53728546 0.69634209 1 -0.130234 0 -0.239949 -0.410335 0 3.963564 0
245
+ C C211 1 0.51456178 0.30365741 0.46271558 1 -0.130228 0 -0.239951 -0.410362 0 3.963591 0
246
+ C C212 1 0.39396967 0.50298533 0.56731947 1 -0.051346 0 -0.088823 -0.162648 0 3.938424 0
247
+ C C213 1 0.60602906 0.43268052 0.49701501 1 -0.051548 0 -0.08882 -0.162666 0 3.938481 0
248
+ C C214 1 0.23968377 0.43250438 0.54637571 1 0.026155 0 -0.090885 -0.106185 0 4.016431 0
249
+ C C215 1 0.76031433 0.45362609 0.56749465 1 0.026169 0 -0.0909 -0.10619 0 4.016457 0
250
+ C C216 1 0.31552338 0.46883499 0.51763661 1 -0.047587 0 -0.0225 -0.031439 0 3.995983 0
251
+ C C217 1 0.68447559 0.48236230 0.53116150 1 -0.047718 0 -0.022495 -0.031447 0 3.996152 0
252
+ C C218 1 0.31505492 0.46878599 0.43382910 1 1.552527 0 0.21206 0.580751 0 4.183449 0
253
+ C C219 1 0.68493774 0.56616951 0.53121310 1 1.553029 0 0.212091 0.580762 0 4.183433 0
254
+ C C220 1 0.60216460 0.38809749 0.25277435 1 0.559267 0 0.057301 0.106797 0 3.923609 0
255
+ C C221 1 0.39783080 0.74722558 0.61190586 1 0.559285 0 0.057411 0.106859 0 3.923519 0
256
+ C C222 1 0.61842304 0.51097666 0.33719465 1 0.490186 0 0.06103 0.113192 0 3.898531 0
257
+ C C223 1 0.38157396 0.66280640 0.48902839 1 0.4903 0 0.060991 0.113155 0 3.898569 0
258
+ C C224 1 0.71778545 0.51037984 0.33644382 1 0.004368 0 -0.073557 -0.163952 0 3.904625 0
259
+ C C225 1 0.28221150 0.66355413 0.48962255 1 0.004024 0 -0.073455 -0.163914 0 3.904775 0
260
+ C C226 1 0.70080769 0.38268828 0.24971267 1 -0.067871 0 -0.078932 -0.180614 0 3.953734 0
261
+ C C227 1 0.29918677 0.75028432 0.61731533 1 -0.067721 0 -0.078956 -0.180519 0 3.953728 0
262
+ C C228 1 0.76079115 0.44567565 0.29090560 1 -0.036434 0 0.017526 0.109011 0 3.980119 0
263
+ C C229 1 0.23920452 0.70909055 0.55432844 1 -0.036481 0 0.017462 0.108902 0 3.980263 0
264
+ C C230 1 0.86581370 0.44497616 0.28584198 1 0.005793 0 0.018985 0.109212 0 3.979837 0
265
+ C C231 1 0.13418277 0.71415800 0.55502887 1 0.006035 0 0.019011 0.109402 0 3.979895 0
266
+ C C232 1 0.91932267 0.51331755 0.28665219 1 -0.018387 0 -0.073747 -0.165505 0 3.92469 0
267
+ C C233 1 0.08067337 0.71334916 0.48668900 1 -0.018993 0 -0.073782 -0.165637 0 3.924952 0
268
+ C C234 1 0.91533616 0.37690091 0.27952545 1 -0.02963 0 -0.072874 -0.167934 0 3.93152 0
269
+ C C235 1 0.08466190 0.72047548 0.62310457 1 -0.029637 0 -0.072918 -0.168032 0 3.931647 0
270
+ C C236 1 0.01441872 0.37956440 0.27552393 1 0.505892 0 0.063076 0.110621 0 3.911887 0
271
+ C C237 1 0.98557874 0.72448030 0.62044133 1 0.505891 0 0.063116 0.110688 0 3.911845 0
272
+ C C238 1 0.01808632 0.51113584 0.28175313 1 0.431678 0 0.057745 0.103032 0 3.925803 0
273
+ C C239 1 0.98191027 0.71824828 0.48886928 1 0.432042 0 0.057797 0.103139 0 3.925703 0
274
+ N N240 1 0.24815853 0.92032241 0.08621066 1 -1.239486 0 -0.318166 -0.199454 0 3.509867 0
275
+ N N241 1 0.75184298 0.91378667 0.07967290 1 -1.239503 0 -0.318149 -0.199454 0 3.509948 0
276
+ N N242 1 0.56175423 0.45157976 0.29507637 1 -1.269265 0 -0.322957 -0.203238 0 3.521245 0
277
+ N N243 1 0.43824349 0.70492453 0.54842429 1 -1.268954 0 -0.32299 -0.203178 0 3.521097 0
278
+ N N244 1 0.06495751 0.44554852 0.27674898 1 -1.24514 0 -0.318429 -0.201069 0 3.516091 0
279
+ N N245 1 0.93503824 0.72325250 0.55445791 1 -1.245235 0 -0.31841 -0.201046 0 3.515884 0
280
+ O O246 1 0.07031998 0.89848007 0.97041764 1 -1.169338 0 -0.321929 -0.555402 0 2.321574 0
281
+ O O247 1 0.92968126 0.02957957 0.10151520 1 -1.169238 0 -0.32196 -0.555497 0 2.321627 0
282
+ O O248 1 0.90870989 0.90635818 0.96376556 1 -1.166806 0 -0.315714 -0.54816 0 2.339564 0
283
+ O O249 1 0.09129186 0.03623342 0.09363812 1 -1.166851 0 -0.315799 -0.548293 0 2.339438 0
284
+ O O250 1 0.91502601 0.91397567 0.19588262 1 -1.175131 0 -0.315944 -0.551511 0 2.349441 0
285
+ O O251 1 0.08497674 0.80411632 0.08601948 1 -1.175149 0 -0.315929 -0.551459 0 2.34931 0
286
+ O O252 1 0.07513722 0.94232245 0.20567886 1 -1.169579 0 -0.311509 -0.546514 0 2.353767 0
287
+ O O253 1 0.92486044 0.79431972 0.05766958 1 -1.169441 0 -0.311518 -0.546504 0 2.353768 0
288
+ O O254 1 0.38784507 0.34093390 0.27807787 1 -1.18081 0 -0.317725 -0.559581 0 2.371639 0
289
+ O O255 1 0.61215661 0.72192006 0.65906580 1 -1.180757 0 -0.317732 -0.559579 0 2.371565 0
290
+ O O256 1 0.22579719 0.32877664 0.26254537 1 -1.162696 0 -0.311897 -0.54168 0 2.34359 0
291
+ O O257 1 0.77420252 0.73745439 0.67122479 1 -1.16268 0 -0.311882 -0.541701 0 2.34357 0
292
+ O O258 1 0.39358985 0.57404792 0.29962915 1 -1.16719 0 -0.30913 -0.539367 0 2.344685 0
293
+ O O259 1 0.60641132 0.70035893 0.42595035 1 -1.167137 0 -0.30902 -0.539181 0 2.344853 0
294
+ O O260 1 0.23082991 0.56648809 0.29315425 1 -1.175857 0 -0.315906 -0.556938 0 2.343462 0
295
+ O O261 1 0.76917170 0.70685255 0.43351552 1 -1.175035 0 -0.315887 -0.556751 0 2.343495 0
296
+ O O262 1 0.40456607 0.44074853 0.17142674 1 -1.168794 0 -0.321689 -0.548391 0 2.333597 0
297
+ O O263 1 0.59543741 0.82857087 0.55924762 1 -1.168818 0 -0.32166 -0.548359 0 2.333636 0
298
+ O O264 1 0.24190014 0.43507006 0.16255213 1 -1.166143 0 -0.312945 -0.54822 0 2.352922 0
299
+ O O265 1 0.75810343 0.83745020 0.56493664 1 -1.166097 0 -0.312959 -0.548207 0 2.352868 0
300
+ O O266 1 0.39651075 0.47832718 0.40639436 1 -1.164054 0 -0.313977 -0.546166 0 2.364269 0
301
+ O O267 1 0.60348042 0.59360200 0.52167661 1 -1.164155 0 -0.314018 -0.546166 0 2.364189 0
302
+ O O268 1 0.23478435 0.45869651 0.39560093 1 -1.174317 0 -0.320426 -0.552994 0 2.31345 0
303
+ O O269 1 0.76520654 0.60440172 0.54129987 1 -1.174758 0 -0.320445 -0.553005 0 2.313554 0
qmof_database/relaxed_structures/qmof-966c83c.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_V2ZnH14C10(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.18451378
5
+ _cell_length_b 10.55907699
6
+ _cell_length_c 18.41111291
7
+ _cell_angle_alpha 97.20158541
8
+ _cell_angle_beta 89.98544072
9
+ _cell_angle_gamma 115.78784275
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural V2ZnH14C10(N2O3)2
12
+ _chemical_formula_sum 'V8 Zn4 H56 C40 N16 O24'
13
+ _cell_volume 1592.06234983
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
+ V V0 1 0.91855791 0.85301772 0.33458808 1 0 1.987964 0 3.059226 0 0 2.047524 0 3.457351 0 0 2.142691 0 3.429649 0 0 1.447182 1.966486 0 3.506498 0
49
+ V V1 1 0.93432731 0.85309233 0.83447787 1 0 1.98756 0 3.061376 0 0 2.046358 0 3.460736 0 0 2.142363 0 3.431681 0 0 1.44766 1.965711 0 3.50935 0
50
+ V V2 1 0.22447918 0.76126307 0.38857601 1 0 1.991091 0 3.051633 0 0 2.054526 0 3.43898 0 0 2.146451 0 3.418574 0 0 1.454106 1.97484 0 3.484749 0
51
+ V V3 1 0.53670463 0.76134741 0.88852810 1 0 1.990628 0 3.050205 0 0 2.054594 0 3.436648 0 0 2.146065 0 3.416972 0 0 1.453813 1.974898 0 3.482654 0
52
+ V V4 1 0.31040752 0.49561519 0.31908481 1 0 1.967183 0 3.077642 0 0 2.021186 0 3.487829 0 0 2.12097 0 3.450329 0 0 1.438603 1.940154 0 3.537282 0
53
+ V V5 1 0.18509829 0.49564890 0.81932509 1 0 1.966166 0 3.078382 0 0 2.020679 0 3.488079 0 0 2.11968 0 3.451672 0 0 1.438628 1.939793 0 3.537342 0
54
+ V V6 1 0.60392988 0.69416296 0.22438137 1 0 1.949113 0 3.097166 0 0 1.999208 0 3.51295 0 0 2.101055 0 3.47284 0 0 1.436807 1.918874 0 3.560329 0
55
+ V V7 1 0.09048755 0.69415007 0.72450394 1 0 1.948523 0 3.0982 0 0 1.997994 0 3.51489 0 0 2.100151 0 3.47441 0 0 1.435895 1.917694 0 3.562241 0
56
+ Zn Zn8 1 0.25996170 0.78189290 0.56868576 1 0 1.063869 0 1.945101 0 0 0.900756 0 2.433581 0 0 0.945578 0 2.379194 0 0 0.70465 0.870465 0 2.468998 0
57
+ Zn Zn9 1 0.52201516 0.78182213 0.06865102 1 0 1.063948 0 1.945944 0 0 0.901026 0 2.434367 0 0 0.945822 0 2.379899 0 0 0.704958 0.870758 0 2.469805 0
58
+ Zn Zn10 1 0.99475112 0.20108477 0.35327886 1 0 1.074321 0 1.959814 0 0 0.916036 0 2.448488 0 0 0.960696 0 2.392285 0 0 0.709542 0.885041 0 2.48589 0
59
+ Zn Zn11 1 0.20627777 0.20113148 0.85335230 1 0 1.073653 0 1.962002 0 0 0.915516 0 2.451059 0 0 0.960146 0 2.394869 0 0 0.709771 0.884547 0 2.488498 0
60
+ H H12 1 0.13028926 0.46868024 0.48133173 1 0 0.11382 0 0.972329 0 0 0.122668 0 1.035444 0 0 0.125641 0 1.033481 0 0 0.120063 0.120317 0 1.037082 0
61
+ H H13 1 0.33862367 0.46872792 0.98138239 1 0 0.113086 0 0.972858 0 0 0.122185 0 1.035626 0 0 0.125147 0 1.033674 0 0 0.119801 0.119811 0 1.0373 0
62
+ H H14 1 0.07463155 0.42462983 0.62688978 1 0 0.129263 0 0.980113 0 0 0.136427 0 1.045657 0 0 0.140247 0 1.042952 0 0 0.122538 0.133392 0 1.048171 0
63
+ H H15 1 0.34993108 0.42465462 0.12696396 1 0 0.129577 0 0.980355 0 0 0.136473 0 1.046198 0 0 0.140181 0 1.043615 0 0 0.122773 0.133518 0 1.048594 0
64
+ H H16 1 0.92095720 0.02677261 0.49191325 1 0 0.10834 0 0.970048 0 0 0.117576 0 1.03636 0 0 0.121163 0 1.031816 0 0 0.134721 0.114896 0 1.039856 0
65
+ H H17 1 0.10594937 0.02683534 0.99195036 1 0 0.108011 0 0.969903 0 0 0.117681 0 1.035748 0 0 0.1213 0 1.031132 0 0 0.13464 0.114994 0 1.039242 0
66
+ H H18 1 0.01269749 0.20140522 0.68990941 1 0 0.096033 0 0.940159 0 0 0.113867 0 0.99789 0 0 0.115283 0 0.997304 0 0 0.113139 0.112773 0 0.998579 0
67
+ H H19 1 0.18879509 0.20158426 0.18997163 1 0 0.096293 0 0.940852 0 0 0.114204 0 0.998454 0 0 0.115625 0 0.997876 0 0 0.112921 0.113114 0 0.999138 0
68
+ H H20 1 0.94389471 0.03482263 0.63439948 1 0 0.076394 0 0.912429 0 0 0.09485 0 0.969161 0 0 0.095226 0 0.969852 0 0 0.113155 0.094816 0 0.968101 0
69
+ H H21 1 0.09096247 0.03493451 0.13451674 1 0 0.07709 0 0.91183 0 0 0.095321 0 0.968745 0 0 0.095721 0 0.969437 0 0 0.11322 0.095291 0 0.967683 0
70
+ H H22 1 0.73989013 0.20118381 0.66094281 1 0 0.069987 0 0.931964 0 0 0.088427 0 0.993216 0 0 0.089291 0 0.993804 0 0 0.091257 0.088003 0 0.992118 0
71
+ H H23 1 0.46138790 0.20138930 0.16093076 1 0 0.069853 0 0.93213 0 0 0.088465 0 0.993171 0 0 0.089312 0 0.993752 0 0 0.091292 0.088018 0 0.992107 0
72
+ H H24 1 0.67618728 0.03225071 0.60871438 1 0 0.067014 0 0.944735 0 0 0.082902 0 1.010023 0 0 0.083067 0 1.011661 0 0 0.088736 0.082371 0 1.009594 0
73
+ H H25 1 0.35615011 0.03246529 0.10869145 1 0 0.066611 0 0.945586 0 0 0.082888 0 1.010518 0 0 0.083032 0 1.012163 0 0 0.088603 0.082378 0 1.01005 0
74
+ H H26 1 0.56911635 0.96955590 0.72320674 1 0 0.085029 0 0.939023 0 0 0.104033 0 0.998042 0 0 0.104683 0 0.998639 0 0 0.097016 0.103388 0 0.99779 0
75
+ H H27 1 0.40077392 0.96984288 0.22316886 1 0 0.084959 0 0.938678 0 0 0.10401 0 0.997677 0 0 0.104655 0 0.998296 0 0 0.09713 0.103362 0 0.997412 0
76
+ H H28 1 0.75134492 0.95419152 0.72843287 1 0 0.075832 0 0.952061 0 0 0.090705 0 1.018241 0 0 0.09109 0 1.019178 0 0 0.095901 0.090523 0 1.017383 0
77
+ H H29 1 0.20303903 0.95417156 0.22837682 1 0 0.075389 0 0.952275 0 0 0.090329 0 1.018462 0 0 0.090768 0 1.019354 0 0 0.095789 0.090112 0 1.017631 0
78
+ H H30 1 0.74104789 0.07361062 0.84342233 1 0 0.079107 0 0.942191 0 0 0.092648 0 1.009814 0 0 0.093683 0 1.00903 0 0 0.111725 0.091909 0 1.010293 0
79
+ H H31 1 0.33232614 0.07360862 0.34338258 1 0 0.079886 0 0.942734 0 0 0.093701 0 1.010056 0 0 0.094759 0 1.009245 0 0 0.11208 0.09294 0 1.010554 0
80
+ H H32 1 0.88028389 0.21307182 0.79869983 1 0 0.078883 0 0.95533 0 0 0.094066 0 1.020598 0 0 0.095269 0 1.019875 0 0 0.110906 0.093096 0 1.021614 0
81
+ H H33 1 0.33263493 0.21308312 0.29867956 1 0 0.079663 0 0.954492 0 0 0.094333 0 1.020421 0 0 0.095563 0 1.019631 0 0 0.111218 0.093357 0 1.021429 0
82
+ H H34 1 0.80905859 0.41752545 0.78310418 1 0 0.12509 0 0.982929 0 0 0.131385 0 1.05023 0 0 0.135201 0 1.047245 0 0 0.123606 0.128539 0 1.052694 0
83
+ H H35 1 0.60852180 0.41767540 0.28320181 1 0 0.124969 0 0.982439 0 0 0.131169 0 1.05005 0 0 0.134879 0 1.047207 0 0 0.123733 0.128384 0 1.052437 0
84
+ H H36 1 0.53027314 0.45707340 0.80805790 1 0 0.111619 0 0.969895 0 0 0.120241 0 1.032357 0 0 0.123619 0 1.030031 0 0 0.120181 0.118032 0 1.03367 0
85
+ H H37 1 0.92677948 0.45719742 0.30819801 1 0 0.111225 0 0.97054 0 0 0.119482 0 1.033362 0 0 0.122827 0 1.031085 0 0 0.11995 0.117278 0 1.034685 0
86
+ H H38 1 0.43531981 0.03771504 0.83876742 1 0 0.131071 0 0.948747 0 0 0.146238 0 1.000183 0 0 0.150008 0 0.99525 0 0 0.139388 0.143362 0 1.004166 0
87
+ H H39 1 0.60217240 0.03784818 0.33885043 1 0 0.132421 0 0.948343 0 0 0.146965 0 1.000295 0 0 0.150901 0 0.99516 0 0 0.139485 0.14399 0 1.004435 0
88
+ H H40 1 0.25278391 0.01967289 0.69663848 1 0 0.111686 0 0.975543 0 0 0.119194 0 1.041558 0 0 0.121887 0 1.040134 0 0 0.120654 0.117191 0 1.042565 0
89
+ H H41 1 0.76635989 0.01963958 0.19663494 1 0 0.111733 0 0.974838 0 0 0.118886 0 1.041264 0 0 0.121545 0 1.039901 0 0 0.120437 0.116893 0 1.042269 0
90
+ H H42 1 0.35743470 0.29938887 0.67059804 1 0 0.121857 0 0.948445 0 0 0.131283 0 1.010989 0 0 0.133916 0 1.009871 0 0 0.12708 0.129036 0 1.01251 0
91
+ H H43 1 0.94154144 0.29934047 0.17058412 1 0 0.121484 0 0.949855 0 0 0.130902 0 1.012331 0 0 0.133553 0 1.011156 0 0 0.126851 0.128638 0 1.013877 0
92
+ H H44 1 0.41233229 0.05273510 0.48140334 1 0 0.106635 0 0.986106 0 0 0.114765 0 1.054421 0 0 0.118439 0 1.0497 0 0 0.133196 0.112095 0 1.057731 0
93
+ H H45 1 0.64022913 0.05260886 0.98137296 1 0 0.106364 0 0.985791 0 0 0.114748 0 1.053811 0 0 0.118411 0 1.049067 0 0 0.133345 0.112097 0 1.05712 0
94
+ H H46 1 0.43962514 0.41805992 0.55690888 1 0 0.075445 0 0.94809 0 0 0.08777 0 1.016084 0 0 0.087891 0 1.017767 0 0 0.109753 0.088271 0 1.013477 0
95
+ H H47 1 0.97832595 0.41793504 0.05693061 1 0 0.075911 0 0.946536 0 0 0.088517 0 1.014388 0 0 0.088615 0 1.016116 0 0 0.109735 0.089013 0 1.01181 0
96
+ H H48 1 0.42207727 0.31360574 0.47207278 1 0 0.088298 0 0.909931 0 0 0.107584 0 0.964262 0 0 0.108277 0 0.964211 0 0 0.113169 0.106942 0 0.964487 0
97
+ H H49 1 0.89164944 0.31351008 0.97207972 1 0 0.088388 0 0.909988 0 0 0.107557 0 0.964465 0 0 0.108217 0 0.964462 0 0 0.113537 0.106932 0 0.964661 0
98
+ H H50 1 0.68774168 0.31170580 0.50004592 1 0 0.068012 0 0.933998 0 0 0.086858 0 0.993445 0 0 0.087025 0 0.995166 0 0 0.090843 0.087079 0 0.991281 0
99
+ H H51 1 0.62404794 0.31169974 0.99988469 1 0 0.068631 0 0.933156 0 0 0.086858 0 0.992977 0 0 0.087035 0 0.994698 0 0 0.091148 0.087108 0 0.990781 0
100
+ H H52 1 0.71215500 0.41819924 0.58499625 1 0 0.066781 0 0.930493 0 0 0.084338 0 0.993566 0 0 0.085088 0 0.993914 0 0 0.092105 0.083811 0 0.993067 0
101
+ H H53 1 0.70589219 0.41812744 0.08486977 1 0 0.066927 0 0.930351 0 0 0.084138 0 0.99356 0 0 0.084869 0 0.99393 0 0 0.091917 0.083629 0 0.993062 0
102
+ H H54 1 0.85480548 0.53367574 0.46778858 1 0 0.08736 0 0.940291 0 0 0.105659 0 1.001043 0 0 0.106108 0 1.002193 0 0 0.097177 0.105238 0 1.000169 0
103
+ H H55 1 0.67951762 0.53371372 0.96760158 1 0 0.08688 0 0.940461 0 0 0.105299 0 1.000738 0 0 0.105699 0 1.001956 0 0 0.097123 0.104896 0 0.999858 0
104
+ H H56 1 0.66363587 0.52300975 0.44300655 1 0 0.084181 0 0.947128 0 0 0.104026 0 1.006185 0 0 0.10488 0 1.006717 0 0 0.093918 0.103224 0 1.006135 0
105
+ H H57 1 0.86010130 0.52296358 0.94299288 1 0 0.084944 0 0.946944 0 0 0.104006 0 1.006642 0 0 0.104929 0 1.007092 0 0 0.093844 0.103177 0 1.006597 0
106
+ H H58 1 0.87604808 0.68111764 0.58414132 1 0 0.089752 0 0.970846 0 0 0.104518 0 1.034385 0 0 0.106436 0 1.032991 0 0 0.107927 0.103228 0 1.035629 0
107
+ H H59 1 0.80511601 0.68095098 0.08402982 1 0 0.089465 0 0.972203 0 0 0.104944 0 1.035055 0 0 0.106889 0 1.033591 0 0 0.108041 0.103651 0 1.036299 0
108
+ H H60 1 0.85187791 0.75724991 0.50654647 1 0 0.091146 0 0.953294 0 0 0.109802 0 1.011526 0 0 0.111237 0 1.010422 0 0 0.110426 0.108586 0 1.012721 0
109
+ H H61 1 0.90556044 0.75719311 0.00648730 1 0 0.091419 0 0.954087 0 0 0.109548 0 1.012928 0 0 0.111051 0 1.011741 0 0 0.110251 0.10829 0 1.014173 0
110
+ H H62 1 0.55908763 0.74956846 0.48358843 1 0 0.121821 0 0.929992 0 0 0.132767 0 0.988556 0 0 0.136113 0 0.983862 0 0 0.144847 0.130187 0 0.992257 0
111
+ H H63 1 0.19097801 0.75005640 0.98370624 1 0 0.122355 0 0.929318 0 0 0.13303 0 0.98825 0 0 0.136471 0 0.983441 0 0 0.145073 0.130386 0 0.992024 0
112
+ H H64 1 0.40447844 0.68569427 0.69872783 1 0 0.103394 0 0.998066 0 0 0.106788 0 1.07103 0 0 0.109809 0 1.069065 0 0 0.117872 0.104706 0 1.072355 0
113
+ H H65 1 0.28125954 0.68591981 0.19882249 1 0 0.102934 0 0.997991 0 0 0.106301 0 1.071206 0 0 0.10931 0 1.069272 0 0 0.117772 0.104249 0 1.072455 0
114
+ H H66 1 0.67926034 0.64033003 0.68107974 1 0 0.133289 0 0.956141 0 0 0.146047 0 1.010704 0 0 0.149788 0 1.008125 0 0 0.126986 0.143383 0 1.012791 0
115
+ H H67 1 0.96109523 0.64051899 0.18110064 1 0 0.133721 0 0.955759 0 0 0.146381 0 1.01038 0 0 0.150103 0 1.007833 0 0 0.126696 0.143713 0 1.012468 0
116
+ C C68 1 0.07943260 0.37049852 0.50508063 1 0 0.012096 0 3.720548 0 0 -0.019995 0 3.982635 0 0 -0.017795 0 4.002251 0 0 0.001216 -0.020582 0 3.966695 0
117
+ C C69 1 0.29126094 0.37055117 0.00513574 1 0 0.012637 0 3.720341 0 0 -0.019343 0 3.982085 0 0 -0.017167 0 4.001716 0 0 0.001376 -0.019927 0 3.966211 0
118
+ C C70 1 0.05351886 0.35060980 0.57710474 1 0 -0.059418 0 3.635513 0 0 -0.098008 0 3.888474 0 0 -0.097062 0 3.906691 0 0 0.00458 -0.098451 0 3.874827 0
119
+ C C71 1 0.29716572 0.35067283 0.07716126 1 0 -0.05884 0 3.635025 0 0 -0.097188 0 3.887982 0 0 -0.09616 0 3.906259 0 0 0.004781 -0.097667 0 3.874259 0
120
+ C C72 1 0.97306670 0.14113382 0.50840871 1 0 0.152497 0 3.648558 0 0 0.092679 0 3.906287 0 0 0.106063 0 3.919204 0 0 0.141137 0.083699 0 3.898016 0
121
+ C C73 1 0.16821996 0.14118513 0.00846501 1 0 0.153279 0 3.648533 0 0 0.09332 0 3.906005 0 0 0.106687 0 3.918911 0 0 0.141364 0.084362 0 3.89772 0
122
+ C C74 1 0.93046343 0.13396053 0.64279601 1 0 -0.007736 0 3.615464 0 0 -0.068626 0 3.87312 0 0 -0.065143 0 3.884952 0 0 -0.052396 -0.071104 0 3.86505 0
123
+ C C75 1 0.20355648 0.13408349 0.14287022 1 0 -0.009586 0 3.617654 0 0 -0.070361 0 3.875479 0 0 -0.067002 0 3.887485 0 0 -0.052599 -0.072816 0 3.867373 0
124
+ C C76 1 0.75432853 0.10224598 0.65644406 1 0 -0.118319 0 3.665569 0 0 -0.161427 0 3.930989 0 0 -0.162965 0 3.945405 0 0 -0.165453 -0.160052 0 3.920704 0
125
+ C C77 1 0.34801472 0.10243032 0.15644353 1 0 -0.117359 0 3.666151 0 0 -0.160913 0 3.931619 0 0 -0.162342 0 3.945962 0 0 -0.165014 -0.159552 0 3.921353 0
126
+ C C78 1 0.70146922 0.03107834 0.72557475 1 0 -0.127986 0 3.65725 0 0 -0.16487 0 3.910543 0 0 -0.166359 0 3.925081 0 0 -0.162266 -0.16347 0 3.900119 0
127
+ C C79 1 0.32977944 0.03120711 0.22555085 1 0 -0.127231 0 3.656205 0 0 -0.163967 0 3.909512 0 0 -0.165566 0 3.924078 0 0 -0.162173 -0.162491 0 3.89904 0
128
+ C C80 1 0.75373620 0.13358987 0.79738801 1 0 0.000231 0 3.603806 0 0 -0.061076 0 3.855353 0 0 -0.05677 0 3.866124 0 0 -0.051883 -0.064168 0 3.848462 0
129
+ C C81 1 0.37973747 0.13364755 0.29737514 1 0 -0.002025 0 3.605079 0 0 -0.063513 0 3.857261 0 0 -0.059224 0 3.867991 0 0 -0.052759 -0.066631 0 3.850512 0
130
+ C C82 1 0.68953656 0.34617663 0.79773123 1 0 -0.064277 0 3.662563 0 0 -0.104374 0 3.919374 0 0 -0.10316 0 3.938281 0 0 0.005199 -0.104885 0 3.906665 0
131
+ C C83 1 0.65662197 0.34632625 0.29786277 1 0 -0.063688 0 3.664118 0 0 -0.103567 0 3.920864 0 0 -0.10229 0 3.939847 0 0 0.005576 -0.104118 0 3.908114 0
132
+ C C84 1 0.55205060 0.36453715 0.81040258 1 0 -0.008539 0 3.750574 0 0 -0.041561 0 4.015778 0 0 -0.040461 0 4.036488 0 0 -0.003335 -0.042075 0 4.001478 0
133
+ C C85 1 0.81244856 0.36468529 0.31056381 1 0 -0.008659 0 3.753291 0 0 -0.041598 0 4.018715 0 0 -0.04045 0 4.039352 0 0 -0.003406 -0.042128 0 4.004423 0
134
+ C C86 1 0.49635585 0.14701665 0.82779900 1 0 0.16522 0 3.615814 0 0 0.106248 0 3.867985 0 0 0.120348 0 3.879291 0 0 0.145555 0.096849 0 3.860343 0
135
+ C C87 1 0.65050461 0.14714794 0.32787835 1 0 0.164286 0 3.617027 0 0 0.105959 0 3.868882 0 0 0.119926 0 3.880172 0 0 0.145849 0.096624 0 3.861279 0
136
+ C C88 1 0.30095371 0.06839007 0.64812353 1 0 0.004774 0 3.723733 0 0 -0.028456 0 3.987839 0 0 -0.026828 0 4.008257 0 0 -0.00064 -0.029105 0 3.972463 0
137
+ C C89 1 0.76697608 0.06834003 0.14810936 1 0 0.005551 0 3.721816 0 0 -0.027301 0 3.986057 0 0 -0.025658 0 4.006423 0 0 -0.000176 -0.027989 0 3.970755 0
138
+ C C90 1 0.35279058 0.20674246 0.63589700 1 0 -0.054646 0 3.656869 0 0 -0.098387 0 3.919893 0 0 -0.096847 0 3.939617 0 0 0.005144 -0.099388 0 3.905928 0
139
+ C C91 1 0.85355080 0.20669249 0.13589422 1 0 -0.055081 0 3.656782 0 0 -0.098859 0 3.919695 0 0 -0.097305 0 3.939405 0 0 0.004788 -0.099838 0 3.905689 0
140
+ C C92 1 0.38245598 0.08115488 0.53632657 1 0 0.147735 0 3.653945 0 0 0.08648 0 3.913554 0 0 0.099605 0 3.926459 0 0 0.141438 0.077557 0 3.905713 0
141
+ C C93 1 0.69849348 0.08106605 0.03629207 1 0 0.148468 0 3.651539 0 0 0.087134 0 3.911078 0 0 0.100274 0 3.923958 0 0 0.140903 0.078193 0 3.903255 0
142
+ C C94 1 0.47605497 0.33986165 0.52840466 1 0 -0.000202 0 3.605324 0 0 -0.061859 0 3.864636 0 0 -0.05765 0 3.87558 0 0 -0.052609 -0.064738 0 3.856734 0
143
+ C C95 1 0.86374880 0.33975292 0.02839197 1 0 -0.00044 0 3.605641 0 0 -0.062597 0 3.86544 0 0 -0.058349 0 3.87632 0 0 -0.052757 -0.065529 0 3.857632 0
144
+ C C96 1 0.66055349 0.39652064 0.52821181 1 0 -0.119093 0 3.672297 0 0 -0.162907 0 3.941489 0 0 -0.164328 0 3.955996 0 0 -0.162319 -0.161771 0 3.930781 0
145
+ C C97 1 0.73601005 0.39646032 0.02810920 1 0 -0.120284 0 3.672645 0 0 -0.163098 0 3.941137 0 0 -0.164536 0 3.955641 0 0 -0.162892 -0.161984 0 3.930432 0
146
+ C C98 1 0.74180277 0.52921162 0.48989329 1 0 -0.127461 0 3.650706 0 0 -0.166663 0 3.904269 0 0 -0.168596 0 3.918926 0 0 -0.163612 -0.164914 0 3.894247 0
147
+ C C99 1 0.78791974 0.52917685 0.98980300 1 0 -0.127653 0 3.650417 0 0 -0.165908 0 3.9032 0 0 -0.167845 0 3.917797 0 0 -0.163227 -0.164152 0 3.893223 0
148
+ C C100 1 0.79152761 0.67064397 0.53919484 1 0 -0.015738 0 3.605058 0 0 -0.077161 0 3.853359 0 0 -0.073431 0 3.863688 0 0 -0.060873 -0.080191 0 3.847236 0
149
+ C C101 1 0.87941334 0.67063067 0.03914464 1 0 -0.015874 0 3.606363 0 0 -0.077769 0 3.854727 0 0 -0.07407 0 3.865025 0 0 -0.061257 -0.080781 0 3.848643 0
150
+ C C102 1 0.55124794 0.72643649 0.53965552 1 0 0.179989 0 3.603035 0 0 0.122304 0 3.857365 0 0 0.137317 0 3.868039 0 0 0.152291 0.112481 0 3.849716 0
151
+ C C103 1 0.17557069 0.72689999 0.03976832 1 0 0.179337 0 3.604219 0 0 0.121606 0 3.858748 0 0 0.136536 0 3.869362 0 0 0.152174 0.111841 0 3.851143 0
152
+ C C104 1 0.47376760 0.68892430 0.65080419 1 0 -0.003818 0 3.757381 0 0 -0.037155 0 4.025751 0 0 -0.035262 0 4.045841 0 0 -0.00102 -0.03827 0 4.012404 0
153
+ C C105 1 0.21530738 0.68921609 0.15089184 1 0 -0.002766 0 3.755732 0 0 -0.036225 0 4.023996 0 0 -0.034337 0 4.044075 0 0 -0.00183 -0.037347 0 4.010672 0
154
+ C C106 1 0.60869543 0.66513495 0.64289900 1 0 -0.067738 0 3.657311 0 0 -0.106597 0 3.908792 0 0 -0.105686 0 3.927064 0 0 0.004351 -0.107538 0 3.897246 0
155
+ C C107 1 0.05658403 0.66542820 0.14295589 1 0 -0.069539 0 3.656235 0 0 -0.108386 0 3.908174 0 0 -0.107466 0 3.926436 0 0 0.004558 -0.109329 0 3.896652 0
156
+ N N108 1 0.02937510 0.23900130 0.46273788 1 0 -0.414467 0 3.341988 0 0 -0.336737 0 3.649655 0 0 -0.357835 0 3.662152 0 0 -0.362576 -0.322249 0 3.640288 0
157
+ N N109 1 0.20986846 0.23904320 0.96279642 1 0 -0.414875 0 3.341369 0 0 -0.337524 0 3.649466 0 0 -0.358593 0 3.661934 0 0 -0.362964 -0.323057 0 3.640106 0
158
+ N N110 1 0.98690597 0.20547451 0.57811341 1 0 -0.055204 0 3.582671 0 0 0.037723 0 3.803567 0 0 0.023364 0 3.830922 0 0 -0.23932 0.047369 0 3.7849 0
159
+ N N111 1 0.21860434 0.20553650 0.07817356 1 0 -0.055295 0 3.582848 0 0 0.037509 0 3.803711 0 0 0.023189 0 3.831059 0 0 -0.239123 0.047145 0 3.785067 0
160
+ N N112 1 0.65216814 0.20869385 0.80927770 1 0 -0.0576 0 3.556599 0 0 0.038458 0 3.773761 0 0 0.023522 0 3.801157 0 0 -0.238971 0.048575 0 3.754822 0
161
+ N N113 1 0.55641806 0.20883182 0.30936842 1 0 -0.057576 0 3.55693 0 0 0.038257 0 3.774672 0 0 0.023313 0 3.802034 0 0 -0.240218 0.048369 0 3.755757 0
162
+ N N114 1 0.43274453 0.23933404 0.82907084 1 0 -0.40614 0 3.34151 0 0 -0.325488 0 3.640831 0 0 -0.346267 0 3.653896 0 0 -0.365573 -0.310887 0 3.631103 0
163
+ N N115 1 0.80648196 0.23945123 0.32919617 1 0 -0.406334 0 3.34193 0 0 -0.325288 0 3.640671 0 0 -0.346093 0 3.653779 0 0 -0.364745 -0.310662 0 3.630909 0
164
+ N N116 1 0.31990514 0.99094420 0.58539054 1 0 -0.403289 0 3.325652 0 0 -0.32141 0 3.627062 0 0 -0.342386 0 3.639988 0 0 -0.358605 -0.307252 0 3.618094 0
165
+ N N117 1 0.67071054 0.99089158 0.08537207 1 0 -0.404067 0 3.325306 0 0 -0.322228 0 3.626849 0 0 -0.343205 0 3.639791 0 0 -0.358671 -0.308082 0 3.617894 0
166
+ N N118 1 0.40293523 0.21256201 0.56502296 1 0 -0.058123 0 3.573864 0 0 0.035942 0 3.793925 0 0 0.021504 0 3.820687 0 0 -0.239053 0.045599 0 3.776029 0
167
+ N N119 1 0.80940055 0.21247441 0.06500076 1 0 -0.057807 0 3.572831 0 0 0.036349 0 3.793076 0 0 0.021915 0 3.819833 0 0 -0.238542 0.046013 0 3.775179 0
168
+ N N120 1 0.65581640 0.68924586 0.57258034 1 0 -0.05002 0 3.549528 0 0 0.046037 0 3.765595 0 0 0.03153 0 3.792234 0 0 -0.238157 0.055948 0 3.74748 0
169
+ N N121 1 0.03370774 0.68954982 0.07263479 1 0 -0.048762 0 3.549413 0 0 0.047495 0 3.765391 0 0 0.032976 0 3.792078 0 0 -0.237553 0.05741 0 3.747237 0
170
+ N N122 1 0.43942630 0.72782369 0.58615070 1 0 -0.412054 0 3.326215 0 0 -0.330165 0 3.628339 0 0 -0.351658 0 3.641006 0 0 -0.361342 -0.315218 0 3.618703 0
171
+ N N123 1 0.28867299 0.72820381 0.08626148 1 0 -0.412522 0 3.32682 0 0 -0.330406 0 3.628889 0 0 -0.351907 0 3.64158 0 0 -0.361222 -0.315464 0 3.619252 0
172
+ O O124 1 0.79984807 0.72032361 0.25849980 1 0 -0.992491 0 1.550069 0 0 -1.011235 0 1.840822 0 0 -1.057774 0 1.83066 0 0 -0.691055 -0.972645 0 1.851533 0
173
+ O O125 1 0.92064598 0.72054533 0.75837509 1 0 -0.992184 0 1.549895 0 0 -1.010483 0 1.840615 0 0 -1.057333 0 1.830315 0 0 -0.691141 -0.972006 0 1.851258 0
174
+ O O126 1 0.56587902 0.82527901 0.25889944 1 0 -0.792096 0 1.33068 0 0 -0.814509 0 1.604761 0 0 -0.848917 0 1.598119 0 0 -0.590427 -0.78779 0 1.610922 0
175
+ O O127 1 0.25970076 0.82527257 0.75898979 1 0 -0.791648 0 1.330857 0 0 -0.813929 0 1.605004 0 0 -0.848451 0 1.598317 0 0 -0.589863 -0.787264 0 1.611242 0
176
+ O O128 1 0.45169050 0.52823905 0.24739593 1 0 -1.001859 0 1.59657 0 0 -1.016909 0 1.901166 0 0 -1.064847 0 1.89065 0 0 -0.695076 -0.97826 0 1.911914 0
177
+ O O129 1 0.07630996 0.52828297 0.74775646 1 0 -1.001951 0 1.597896 0 0 -1.016971 0 1.902351 0 0 -1.064906 0 1.892118 0 0 -0.695386 -0.978327 0 1.912997 0
178
+ O O130 1 0.16070521 0.32880179 0.29626821 1 0 -0.905941 0 1.552777 0 0 -0.879597 0 1.867766 0 0 -0.916725 0 1.845985 0 0 -0.630458 -0.851399 0 1.885797 0
179
+ O O131 1 0.16775570 0.32879405 0.79647663 1 0 -0.905697 0 1.554364 0 0 -0.879461 0 1.869193 0 0 -0.916324 0 1.847499 0 0 -0.630542 -0.851279 0 1.887121 0
180
+ O O132 1 0.40019690 0.50778294 0.39753460 1 0 -0.787189 0 1.272248 0 0 -0.809629 0 1.531242 0 0 -0.841751 0 1.523761 0 0 -0.602069 -0.784417 0 1.539759 0
181
+ O O133 1 0.10788726 0.50801320 0.89789558 1 0 -0.786965 0 1.272361 0 0 -0.809475 0 1.531198 0 0 -0.841381 0 1.523997 0 0 -0.60187 -0.784282 0 1.539584 0
182
+ O O134 1 0.21861664 0.61550636 0.32419937 1 0 -1.00286 0 1.606458 0 0 -1.022258 0 1.909369 0 0 -1.069886 0 1.902813 0 0 -0.692742 -0.982036 0 1.917731 0
183
+ O O135 1 0.39680484 0.61545423 0.82421849 1 0 -1.002257 0 1.60658 0 0 -1.022166 0 1.909696 0 0 -1.069428 0 1.903246 0 0 -0.6927 -0.981974 0 1.918018 0
184
+ O O136 1 0.40736415 0.89031940 0.40246836 1 0 -0.782595 0 1.293498 0 0 -0.792955 0 1.53583 0 0 -0.822142 0 1.52669 0 0 -0.602422 -0.768918 0 1.546653 0
185
+ O O137 1 0.48276742 0.89030439 0.90254269 1 0 -0.78248 0 1.293778 0 0 -0.792963 0 1.535816 0 0 -0.822006 0 1.526741 0 0 -0.602553 -0.768953 0 1.546669 0
186
+ O O138 1 0.09441398 0.82660478 0.35144179 1 0 -1.006094 0 1.591371 0 0 -1.026826 0 1.888495 0 0 -1.072102 0 1.879435 0 0 -0.703726 -0.986963 0 1.899903 0
187
+ O O139 1 0.73200141 0.82672642 0.85124061 1 0 -1.006697 0 1.592538 0 0 -1.027406 0 1.88984 0 0 -1.072798 0 1.880698 0 0 -0.703685 -0.987651 0 1.901205 0
188
+ O O140 1 0.15980419 0.70299062 0.46952166 1 0 -0.901482 0 1.544655 0 0 -0.884765 0 1.864493 0 0 -0.921938 0 1.847277 0 0 -0.620445 -0.8556 0 1.879565 0
189
+ O O141 1 0.54331316 0.70306286 0.96944560 1 0 -0.900811 0 1.542607 0 0 -0.884301 0 1.862294 0 0 -0.92127 0 1.844993 0 0 -0.620138 -0.855156 0 1.877398 0
190
+ O O142 1 0.97858238 0.01780592 0.31123460 1 0 -0.907664 0 1.53388 0 0 -0.885583 0 1.854297 0 0 -0.923245 0 1.834464 0 0 -0.628699 -0.856279 0 1.871302 0
191
+ O O143 1 0.03939242 0.01788765 0.81117223 1 0 -0.907663 0 1.535098 0 0 -0.885839 0 1.856512 0 0 -0.923752 0 1.836574 0 0 -0.629294 -0.856637 0 1.873374 0
192
+ O O144 1 0.81666930 0.83877058 0.40807065 1 0 -0.789248 0 1.299205 0 0 -0.805849 0 1.545577 0 0 -0.836891 0 1.537068 0 0 -0.598388 -0.7808 0 1.55632 0
193
+ O O145 1 0.02164568 0.83864280 0.90797340 1 0 -0.788885 0 1.298961 0 0 -0.805039 0 1.545238 0 0 -0.836376 0 1.536593 0 0 -0.598628 -0.780089 0 1.555826 0
194
+ O O146 1 0.08719746 0.68240262 0.63171572 1 0 -0.891328 0 1.550533 0 0 -0.858515 0 1.858225 0 0 -0.897366 0 1.837932 0 0 -0.623876 -0.829911 0 1.87428 0
195
+ O O147 1 0.59596210 0.68267629 0.13159391 1 0 -0.891234 0 1.549639 0 0 -0.859033 0 1.857635 0 0 -0.897808 0 1.837396 0 0 -0.624274 -0.83042 0 1.873687 0
qmof_database/relaxed_structures/qmof-9ae450b.cif ADDED
@@ -0,0 +1,441 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C17NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.29562666
5
+ _cell_length_b 18.48532390
6
+ _cell_length_c 18.48528448
7
+ _cell_angle_alpha 109.67796812
8
+ _cell_angle_beta 109.26326200
9
+ _cell_angle_gamma 109.26351971
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C17NO4
12
+ _chemical_formula_sum 'Zn12 H132 C204 N12 O48'
13
+ _cell_volume 4824.89200124
14
+ _cell_formula_units_Z 12
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.51242809 0.57873731 0.07325179 1 1.303832 0 0.675973 0.850046 0 2.353133 0
35
+ Zn Zn1 1 0.93370469 0.49453381 0.42125601 1 1.305082 0 0.676007 0.850107 0 2.353032 0
36
+ Zn Zn2 1 0.43918029 0.92674335 0.50548926 1 1.30598 0 0.676019 0.850065 0 2.353141 0
37
+ Zn Zn3 1 0.06082114 0.49451118 0.07325767 1 1.306105 0 0.676035 0.850048 0 2.353129 0
38
+ Zn Zn4 1 0.98757306 0.92674890 0.42126316 1 1.303889 0 0.675939 0.850021 0 2.353298 0
39
+ Zn Zn5 1 0.56629709 0.57874373 0.50546579 1 1.304999 0 0.676084 0.850174 0 2.352966 0
40
+ Zn Zn6 1 0.48757268 0.42126332 0.92674840 1 1.304042 0 0.676002 0.850025 0 2.353075 0
41
+ Zn Zn7 1 0.06629600 0.50546550 0.57874317 1 1.305221 0 0.676101 0.850167 0 2.352758 0
42
+ Zn Zn8 1 0.56082049 0.07325728 0.49451202 1 1.306131 0 0.676056 0.850069 0 2.35305 0
43
+ Zn Zn9 1 0.93918071 0.50548812 0.92674242 1 1.30603 0 0.676064 0.850068 0 2.353064 0
44
+ Zn Zn10 1 0.01242796 0.07325106 0.57873689 1 1.30403 0 0.676037 0.850047 0 2.352906 0
45
+ Zn Zn11 1 0.43370509 0.42125623 0.49453464 1 1.305085 0 0.676071 0.850158 0 2.352847 0
46
+ H H12 1 0.78015054 0.65560003 0.28691129 1 0.075757 0 0.100927 0.100807 0 1.030868 0
47
+ H H13 1 0.36391677 0.22391322 0.99559005 1 0.088286 0 0.106314 0.107728 0 1.007118 0
48
+ H H14 1 0.73045477 0.02004819 0.30772943 1 0.070375 0 0.095552 0.092645 0 1.03045 0
49
+ H H15 1 0.43465174 0.85347054 0.25057408 1 0.098995 0 0.107957 0.107967 0 1.030403 0
50
+ H H16 1 0.32809085 0.69049094 0.17565534 1 0.083743 0 0.107875 0.117289 0 1.0172 0
51
+ H H17 1 0.37424796 0.58379894 0.10776412 1 0.127922 0 0.119987 0.089539 0 1.007753 0
52
+ H H18 1 0.77098415 0.90653789 0.24833304 1 0.088986 0 0.09908 0.094304 0 1.044194 0
53
+ H H19 1 0.58184462 0.97369468 0.29890209 1 0.079606 0 0.10558 0.114782 0 0.998339 0
54
+ H H20 1 0.66289964 0.74640231 0.17452591 1 0.103013 0 0.109359 0.126096 0 1.033913 0
55
+ H H21 1 0.12456088 0.63131481 0.34439146 1 0.069572 0 0.100906 0.100796 0 1.030933 0
56
+ H H22 1 0.14000773 0.77168022 0.77609306 1 0.074884 0 0.106345 0.107748 0 1.006971 0
57
+ H H23 1 0.71042118 0.28768101 0.97996365 1 0.062384 0 0.095562 0.092698 0 1.030375 0
58
+ H H24 1 0.58117679 0.39710162 0.14653218 1 0.11093 0 0.107937 0.107932 0 1.030403 0
59
+ H H25 1 0.63758733 0.48514969 0.30950853 1 0.089511 0 0.107907 0.117252 0 1.017133 0
60
+ H H26 1 0.79044157 0.52396149 0.41620538 1 0.088964 0 0.119974 0.089526 0 1.007859 0
61
+ H H27 1 0.86446023 0.34180305 0.09348231 1 0.066023 0 0.099069 0.094376 0 1.044217 0
62
+ H H28 1 0.60815088 0.32519030 0.02630213 1 0.068997 0 0.105555 0.114769 0 0.998339 0
63
+ H H29 1 0.91650667 0.42814923 0.25361267 1 0.125296 0 0.109292 0.126022 0 1.034023 0
64
+ H H30 1 0.49324118 0.71305175 0.36867490 1 0.081685 0 0.100936 0.100797 0 1.030845 0
65
+ H H31 1 0.36833015 0.00440443 0.22832117 1 0.06301 0 0.106308 0.107655 0 1.007113 0
66
+ H H32 1 0.42272340 0.69227840 0.71232135 1 0.055696 0 0.095561 0.092671 0 1.030349 0
67
+ H H33 1 0.18404677 0.74939486 0.60285563 1 0.109181 0 0.10795 0.107924 0 1.030282 0
68
+ H H34 1 0.15242460 0.82434377 0.51482478 1 0.100508 0 0.107942 0.117305 0 1.017159 0
69
+ H H35 1 0.26648857 0.89225637 0.47604557 1 0.087642 0 0.119975 0.089519 0 1.007804 0
70
+ H H36 1 0.52265062 0.75167888 0.65820781 1 0.073149 0 0.099053 0.094365 0 1.044152 0
71
+ H H37 1 0.28292869 0.70108408 0.67477667 1 0.071084 0 0.105575 0.114808 0 0.99831 0
72
+ H H38 1 0.48835975 0.82546452 0.57186135 1 0.130634 0 0.109286 0.125956 0 1.034183 0
73
+ H H39 1 0.00675932 0.63132575 0.28694924 1 0.081668 0 0.10093 0.100807 0 1.030831 0
74
+ H H40 1 0.13166996 0.77167920 0.99559523 1 0.063027 0 0.10629 0.107642 0 1.007063 0
75
+ H H41 1 0.07727584 0.28767892 0.30772163 1 0.05572 0 0.09559 0.092691 0 1.0303 0
76
+ H H42 1 0.31595411 0.39714504 0.25060589 1 0.109172 0 0.107947 0.107924 0 1.030259 0
77
+ H H43 1 0.34757607 0.48517504 0.17565622 1 0.100445 0 0.107943 0.117321 0 1.017125 0
78
+ H H44 1 0.23351250 0.52395398 0.10774379 1 0.087647 0 0.119971 0.08951 0 1.007786 0
79
+ H H45 1 0.97734962 0.34179261 0.24832148 1 0.073148 0 0.099048 0.094362 0 1.044165 0
80
+ H H46 1 0.21707047 0.32522312 0.29891553 1 0.0711 0 0.105569 0.114837 0 0.998299 0
81
+ H H47 1 0.01164137 0.42813878 0.17453609 1 0.130645 0 0.109287 0.125965 0 1.034208 0
82
+ H H48 1 0.71984862 0.71308834 0.34439966 1 0.075941 0 0.100916 0.100783 0 1.030881 0
83
+ H H49 1 0.13608326 0.00440930 0.77608806 1 0.088293 0 0.106318 0.107727 0 1.007135 0
84
+ H H50 1 0.76954544 0.69227056 0.97995205 1 0.070378 0 0.095552 0.092626 0 1.030465 0
85
+ H H51 1 0.06534839 0.74942502 0.14652924 1 0.098985 0 0.10796 0.107963 0 1.030385 0
86
+ H H52 1 0.17190905 0.82434408 0.30950812 1 0.083731 0 0.107896 0.117314 0 1.017135 0
87
+ H H53 1 0.12575225 0.89223561 0.41620095 1 0.127925 0 0.119976 0.089502 0 1.007757 0
88
+ H H54 1 0.72901677 0.75166749 0.09346244 1 0.088999 0 0.099068 0.094306 0 1.04422 0
89
+ H H55 1 0.91815500 0.70109703 0.02630493 1 0.079596 0 0.105566 0.114757 0 0.998363 0
90
+ H H56 1 0.83710081 0.82547423 0.25359828 1 0.103156 0 0.109338 0.126051 0 1.033999 0
91
+ H H57 1 0.37544159 0.65560938 0.36868501 1 0.069522 0 0.100943 0.100851 0 1.030834 0
92
+ H H58 1 0.35999261 0.22390594 0.22831848 1 0.074845 0 0.10633 0.107741 0 1.007029 0
93
+ H H59 1 0.78957916 0.02003612 0.71231966 1 0.062381 0 0.095567 0.092698 0 1.030374 0
94
+ H H60 1 0.91882424 0.85347019 0.60289867 1 0.110876 0 0.10793 0.107922 0 1.030402 0
95
+ H H61 1 0.86241586 0.69049448 0.51485096 1 0.089407 0 0.10791 0.117289 0 1.017142 0
96
+ H H62 1 0.70956118 0.58379559 0.47603906 1 0.08885 0 0.119959 0.089541 0 1.007728 0
97
+ H H63 1 0.63554012 0.90651698 0.65819633 1 0.066042 0 0.099062 0.09435 0 1.044251 0
98
+ H H64 1 0.89184993 0.97369865 0.67481054 1 0.069015 0 0.105577 0.11481 0 0.998336 0
99
+ H H65 1 0.58349365 0.74638658 0.57184983 1 0.125542 0 0.109273 0.126026 0 1.034039 0
100
+ H H66 1 0.21984990 0.34439994 0.71308911 1 0.075749 0 0.100927 0.100806 0 1.030919 0
101
+ H H67 1 0.63608466 0.77608873 0.00441026 1 0.0883 0 0.106321 0.107708 0 1.00714 0
102
+ H H68 1 0.26954510 0.97995178 0.69227132 1 0.070394 0 0.095555 0.092631 0 1.030448 0
103
+ H H69 1 0.56534804 0.14652810 0.74942404 1 0.098977 0 0.107971 0.107969 0 1.030375 0
104
+ H H70 1 0.67190859 0.30950704 0.82434245 1 0.083649 0 0.107905 0.117318 0 1.017147 0
105
+ H H71 1 0.62575273 0.41620036 0.89223452 1 0.127923 0 0.120007 0.089546 0 1.007752 0
106
+ H H72 1 0.22901662 0.09346274 0.75166769 1 0.088994 0 0.099068 0.094288 0 1.044234 0
107
+ H H73 1 0.41815459 0.02630397 0.70109746 1 0.079778 0 0.105583 0.11478 0 0.998335 0
108
+ H H74 1 0.33710114 0.25359832 0.82547483 1 0.103013 0 0.109342 0.12607 0 1.033932 0
109
+ H H75 1 0.87544039 0.36868450 0.65560845 1 0.069546 0 0.100916 0.100804 0 1.030889 0
110
+ H H76 1 0.85999147 0.22831842 0.22390487 1 0.074913 0 0.106346 0.107749 0 1.006967 0
111
+ H H77 1 0.28957901 0.71231962 0.02003689 1 0.062376 0 0.095563 0.092694 0 1.030373 0
112
+ H H78 1 0.41882456 0.60289901 0.85346983 1 0.110898 0 0.107926 0.107931 0 1.030333 0
113
+ H H79 1 0.36241460 0.51485094 0.69049420 1 0.089417 0 0.107904 0.117269 0 1.017166 0
114
+ H H80 1 0.20956094 0.47603914 0.58379592 1 0.08884 0 0.119962 0.089535 0 1.007708 0
115
+ H H81 1 0.13554021 0.65819692 0.90651755 1 0.066033 0 0.099066 0.094353 0 1.044226 0
116
+ H H82 1 0.39184931 0.67481033 0.97369896 1 0.069037 0 0.10558 0.114814 0 0.998334 0
117
+ H H83 1 0.08349402 0.57185008 0.74638759 1 0.125295 0 0.109281 0.12603 0 1.034036 0
118
+ H H84 1 0.50675869 0.28694822 0.63132423 1 0.081645 0 0.100919 0.10078 0 1.03085 0
119
+ H H85 1 0.63166996 0.99559488 0.77167890 1 0.063033 0 0.106291 0.107649 0 1.007048 0
120
+ H H86 1 0.57727647 0.30772157 0.28767887 1 0.05575 0 0.095598 0.092701 0 1.030297 0
121
+ H H87 1 0.81595376 0.25060643 0.39714416 1 0.109111 0 0.107939 0.10791 0 1.030277 0
122
+ H H88 1 0.84757526 0.17565620 0.48517489 1 0.100458 0 0.107951 0.117338 0 1.017141 0
123
+ H H89 1 0.73351187 0.10774360 0.52395374 1 0.087615 0 0.119981 0.089523 0 1.007759 0
124
+ H H90 1 0.47734924 0.24832108 0.34179186 1 0.073084 0 0.099061 0.094372 0 1.044141 0
125
+ H H91 1 0.71707183 0.29891721 0.32522367 1 0.071082 0 0.105559 0.114828 0 0.998341 0
126
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qmof_database/relaxed_structures/qmof-9e7b77a.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH7C16O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.69732627
5
+ _cell_length_b 21.92755165
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+ _cell_length_c 25.09957141
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+ _cell_angle_alpha 95.80835660
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+ _cell_angle_beta 90.00013339
9
+ _cell_angle_gamma 90.00106153
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH7C16O7
12
+ _chemical_formula_sum 'Al4 H28 C64 O28'
13
+ _cell_volume 3667.09766187
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
+ Al Al0 1 0.78554751 0.24855320 0.25016682 1 2.502523 0 0.404528 1.650538 0 2.57861 0
35
+ Al Al1 1 0.21677382 0.75102581 0.74992275 1 2.500684 0 0.402859 1.6397 0 2.584203 0
36
+ Al Al2 1 0.28554508 0.25144741 0.24983366 1 2.502524 0 0.404449 1.650403 0 2.57888 0
37
+ Al Al3 1 0.71677478 0.74897397 0.75007701 1 2.500702 0 0.402905 1.639704 0 2.58414 0
38
+ H H4 1 0.72667360 0.42273942 0.47955882 1 0.109267 0 0.116764 0.118879 0 0.982598 0
39
+ H H5 1 0.26983339 0.57401502 0.52324980 1 0.113636 0 0.121718 0.131278 0 0.978429 0
40
+ H H6 1 0.22667797 0.07725821 0.02043839 1 0.109373 0 0.116729 0.118836 0 0.982628 0
41
+ H H7 1 0.76982770 0.92598656 0.97675122 1 0.113716 0 0.1217 0.131264 0 0.978492 0
42
+ H H8 1 0.29895183 0.46900472 0.08120647 1 0.096891 0 0.1155 0.123846 0 0.97763 0
43
+ H H9 1 0.69594578 0.53459244 0.92206991 1 0.075189 0 0.110289 0.116532 0 1.000846 0
44
+ H H10 1 0.79894250 0.03099670 0.41879243 1 0.096964 0 0.115483 0.123899 0 0.97776 0
45
+ H H11 1 0.19594291 0.96540689 0.57793103 1 0.075214 0 0.110268 0.116511 0 1.000784 0
46
+ H H12 1 0.32344477 0.39618790 0.15150255 1 0.097831 0 0.113114 0.113843 0 0.986005 0
47
+ H H13 1 0.67355663 0.60654412 0.85080549 1 0.12248 0 0.115119 0.119162 0 0.984887 0
48
+ H H14 1 0.82343926 0.10381302 0.34849477 1 0.097887 0 0.113136 0.113861 0 0.986038 0
49
+ H H15 1 0.17357241 0.89345618 0.64919702 1 0.122504 0 0.11509 0.119138 0 0.984903 0
50
+ H H16 1 0.72504027 0.33335841 0.11403836 1 0.122687 0 0.116468 0.123322 0 0.995399 0
51
+ H H17 1 0.27972518 0.66249271 0.88263126 1 0.100982 0 0.114934 0.117494 0 0.998781 0
52
+ H H18 1 0.22503686 0.16663994 0.38596125 1 0.122748 0 0.116475 0.123313 0 0.995491 0
53
+ H H19 1 0.77972291 0.83750966 0.61736417 1 0.101051 0 0.114904 0.117654 0 0.998987 0
54
+ H H20 1 0.53032804 0.46084081 0.54701675 1 0.027142 0 0.097217 0.024894 0 0.971622 0
55
+ H H21 1 0.35032882 0.46495080 0.39902331 1 0.059202 0 0.108202 0.05039 0 0.96376 0
56
+ H H22 1 0.03033836 0.03915792 0.95298084 1 0.027265 0 0.097249 0.024951 0 0.971708 0
57
+ H H23 1 0.85032741 0.03505037 0.10097485 1 0.059167 0 0.108225 0.050372 0 0.963858 0
58
+ H H24 1 0.65300820 0.43609854 0.00355625 1 0.077981 0 0.102042 0.042993 0 0.979779 0
59
+ H H25 1 0.46451765 0.63046950 0.94986873 1 0.049374 0 0.095415 0.025577 0 0.982404 0
60
+ H H26 1 0.15300099 0.06389524 0.49644288 1 0.077815 0 0.102 0.04289 0 0.979868 0
61
+ H H27 1 0.96450777 0.86953248 0.55012611 1 0.049414 0 0.095469 0.025647 0 0.98244 0
62
+ H H28 1 0.54169298 0.33033713 0.24980232 1 0.595409 0 0.359521 0.438777 0 0.839149 0
63
+ H H29 1 0.46340709 0.67360576 0.72442514 1 0.644385 0 0.358237 0.439643 0 0.841703 0
64
+ H H30 1 0.04168408 0.16966180 0.25019548 1 0.59538 0 0.359532 0.438778 0 0.839178 0
65
+ H H31 1 0.96341448 0.82639361 0.77557490 1 0.64444 0 0.358247 0.439723 0 0.841544 0
66
+ C C32 1 0.53259402 0.17974851 0.31820504 1 1.564686 0 0.271598 0.649499 0 4.089624 0
67
+ C C33 1 0.46888072 0.82074082 0.68193675 1 1.59036 0 0.266532 0.638371 0 4.11048 0
68
+ C C34 1 0.03260115 0.32025101 0.18179436 1 1.564403 0 0.271585 0.649445 0 4.089634 0
69
+ C C35 1 0.96887207 0.67926169 0.81806249 1 1.590531 0 0.266432 0.638219 0 4.110888 0
70
+ C C36 1 0.53363093 0.17350135 0.17335200 1 1.697327 0 0.274677 0.70871 0 4.171402 0
71
+ C C37 1 0.46820661 0.82547583 0.82706167 1 1.692677 0 0.28075 0.718353 0 4.154706 0
72
+ C C38 1 0.03364866 0.32649995 0.32665101 1 1.697077 0 0.274585 0.708666 0 4.171444 0
73
+ C C39 1 0.96818594 0.67452010 0.67293997 1 1.692822 0 0.280843 0.718398 0 4.154538 0
74
+ C C40 1 0.82415686 0.49940103 0.53331987 1 0.028858 0 0.003861 0.001343 0 3.921983 0
75
+ C C41 1 0.16961772 0.49795271 0.46938567 1 -0.023905 0 -0.00435 -0.01692 0 3.95547 0
76
+ C C42 1 0.32416047 0.00059725 0.96667924 1 0.029055 0 0.003825 0.001381 0 3.921536 0
77
+ C C43 1 0.66961368 0.00204751 0.03061708 1 -0.024108 0 -0.004417 -0.017046 0 3.95533 0
78
+ C C44 1 0.97820778 0.54321605 0.54637857 1 0.130241 0 0.029429 0.128102 0 4.020394 0
79
+ C C45 1 0.01606998 0.45425505 0.45634031 1 0.099456 0 0.018959 0.111704 0 4.069404 0
80
+ C C46 1 0.47821067 0.95678195 0.95362068 1 0.130279 0 0.029428 0.128132 0 4.020309 0
81
+ C C47 1 0.51607320 0.04574688 0.04366107 1 0.099418 0 0.019114 0.111948 0 4.06938 0
82
+ C C48 1 0.14950523 0.54113305 0.51392144 1 0.014212 0 -0.049402 -0.111821 0 3.857617 0
83
+ C C49 1 0.84601182 0.45589171 0.48927267 1 -0.061986 0 -0.055224 -0.120552 0 3.897372 0
84
+ C C50 1 0.64949714 0.95886652 0.98607985 1 0.0142 0 -0.04936 -0.111776 0 3.857554 0
85
+ C C51 1 0.34602156 0.04410857 0.01072587 1 -0.062083 0 -0.055219 -0.120652 0 3.89726 0
86
+ C C52 1 0.96564614 0.58870627 0.59038424 1 -0.413728 0 -0.008547 -0.009554 0 4.061051 0
87
+ C C53 1 0.02868541 0.40988741 0.41141648 1 -0.394713 0 -0.022035 -0.047891 0 4.101791 0
88
+ C C54 1 0.46564736 0.91129106 0.90961780 1 -0.413785 0 -0.008597 -0.009617 0 4.06099 0
89
+ C C55 1 0.52869023 0.09011564 0.08858212 1 -0.393416 0 -0.022123 -0.048039 0 4.101898 0
90
+ C C56 1 0.03082223 0.37107256 0.37310627 1 0.126316 0 -0.023099 -0.162612 0 3.92193 0
91
+ C C57 1 0.97019561 0.62913285 0.62736396 1 0.201348 0 -0.019614 -0.166246 0 3.903703 0
92
+ C C58 1 0.53081780 0.12892604 0.12689713 1 0.124898 0 -0.023064 -0.162504 0 3.92188 0
93
+ C C59 1 0.47021794 0.87086533 0.87263728 1 0.201311 0 -0.019532 -0.166214 0 3.903574 0
94
+ C C60 1 0.17488651 0.43904005 0.08888264 1 0.044452 0 -0.066576 -0.099533 0 3.909312 0
95
+ C C61 1 0.82288681 0.56292220 0.91323438 1 0.013346 0 -0.073009 -0.121244 0 3.927893 0
96
+ C C62 1 0.67488491 0.06096412 0.41111852 1 0.044067 0 -0.066535 -0.099673 0 3.909588 0
97
+ C C63 1 0.32288976 0.93707719 0.58676470 1 0.013427 0 -0.07295 -0.12118 0 3.927873 0
98
+ C C64 1 0.18739344 0.39888867 0.12805113 1 -0.03763 0 -0.063187 -0.058146 0 3.945387 0
99
+ C C65 1 0.81056204 0.60287654 0.87375896 1 -0.076129 0 -0.06753 -0.072826 0 3.958376 0
100
+ C C66 1 0.68738648 0.10111261 0.37194804 1 -0.037766 0 -0.06333 -0.058192 0 3.94542 0
101
+ C C67 1 0.31056739 0.89712322 0.62624010 1 -0.076157 0 -0.067474 -0.072688 0 3.95832 0
102
+ C C68 1 0.02423022 0.36134012 0.13810453 1 0.031294 0 -0.009037 -0.046892 0 3.972998 0
103
+ C C69 1 0.97607987 0.63850475 0.86215230 1 0.003719 0 -0.010019 -0.035816 0 3.966542 0
104
+ C C70 1 0.52422545 0.13866168 0.36189526 1 0.031111 0 -0.009041 -0.047015 0 3.973098 0
105
+ C C71 1 0.47608614 0.86149688 0.63784696 1 0.003846 0 -0.010007 -0.03589 0 3.966598 0
106
+ C C72 1 0.85152146 0.36281734 0.10704757 1 -0.086063 0 -0.062335 -0.092041 0 3.915917 0
107
+ C C73 1 0.15136868 0.63467016 0.89181810 1 -0.052346 0 -0.063015 -0.104634 0 3.937022 0
108
+ C C74 1 0.35151632 0.13718033 0.39295178 1 -0.08604 0 -0.062389 -0.092081 0 3.916131 0
109
+ C C75 1 0.65137548 0.86533129 0.60817959 1 -0.053027 0 -0.063002 -0.104893 0 3.937371 0
110
+ C C76 1 0.83899507 0.40134409 0.06615635 1 -0.003255 0 -0.012616 -0.02962 0 3.958226 0
111
+ C C77 1 0.16549570 0.59584332 0.93252601 1 -0.037493 0 -0.014893 -0.036576 0 3.96826 0
112
+ C C78 1 0.33899839 0.09865510 0.43384499 1 -0.003281 0 -0.012525 -0.029551 0 3.9582 0
113
+ C C79 1 0.66549853 0.90415812 0.56747090 1 -0.036881 0 -0.014867 -0.036517 0 3.968241 0
114
+ C C80 1 0.00106035 0.44097422 0.05727263 1 0.070688 0 0.020534 0.12165 0 4.062172 0
115
+ C C81 1 0.99923628 0.55845488 0.94340380 1 0.124934 0 0.022953 0.137687 0 4.042168 0
116
+ C C82 1 0.50106040 0.05902703 0.44272754 1 0.071233 0 0.020607 0.121819 0 4.062269 0
117
+ C C83 1 0.49923626 0.94154593 0.55659508 1 0.124931 0 0.022988 0.137674 0 4.042016 0
118
+ C C84 1 0.99407559 0.48144252 0.01704713 1 0.037142 0 -0.025478 -0.086497 0 4.084994 0
119
+ C C85 1 0.00417245 0.51768936 0.98327581 1 -0.305745 0 -0.024818 -0.07174 0 4.084001 0
120
+ C C86 1 0.49407447 0.01856026 0.48295399 1 0.036512 0 -0.025618 -0.086681 0 4.085143 0
121
+ C C87 1 0.50417512 0.98231352 0.51672172 1 -0.305473 0 -0.024799 -0.071661 0 4.083904 0
122
+ C C88 1 0.63368691 0.49825715 0.56342054 1 0.973362 0 0.103088 0.272298 0 3.979453 0
123
+ C C89 1 0.35129008 0.49817528 0.43567864 1 0.961411 0 0.103683 0.266508 0 3.95326 0
124
+ C C90 1 0.13368287 0.00174053 0.93657876 1 0.973199 0 0.102964 0.272141 0 3.979244 0
125
+ C C91 1 0.85129230 0.00182366 0.06432391 1 0.961007 0 0.103727 0.26665 0 3.953107 0
126
+ C C92 1 0.65857811 0.40035378 0.03210146 1 0.926157 0 0.096938 0.268182 0 3.967806 0
127
+ C C93 1 0.35705583 0.59498839 0.96134865 1 0.91438 0 0.094412 0.267497 0 3.998477 0
128
+ C C94 1 0.15857731 0.09963875 0.46789847 1 0.92605 0 0.097033 0.268379 0 3.967675 0
129
+ C C95 1 0.85704950 0.90501461 0.53864847 1 0.91447 0 0.094248 0.267271 0 3.998827 0
130
+ O O96 1 0.36416394 0.19193532 0.19128189 1 -1.228201 0 -0.225843 -0.57592 0 2.283491 0
131
+ O O97 1 0.63738392 0.80674345 0.80891524 1 -1.237018 0 -0.224456 -0.582263 0 2.287566 0
132
+ O O98 1 0.86417797 0.30806023 0.30872228 1 -1.228154 0 -0.225798 -0.575861 0 2.283332 0
133
+ O O99 1 0.13736698 0.69325217 0.69108803 1 -1.237029 0 -0.224526 -0.582408 0 2.287589 0
134
+ O O100 1 0.70400903 0.19323433 0.30055092 1 -1.252992 0 -0.235415 -0.596939 0 2.327245 0
135
+ O O101 1 0.29741346 0.80736280 0.69947286 1 -1.256275 0 -0.236333 -0.592472 0 2.331529 0
136
+ O O102 1 0.20401550 0.30676349 0.19944506 1 -1.25302 0 -0.235354 -0.596905 0 2.327411 0
137
+ O O103 1 0.79740546 0.69263648 0.80052659 1 -1.256444 0 -0.236208 -0.592333 0 2.331788 0
138
+ O O104 1 0.70502973 0.18903509 0.19194489 1 -1.22673 0 -0.227274 -0.578292 0 2.282345 0
139
+ O O105 1 0.29777979 0.80858050 0.80864151 1 -1.238284 0 -0.221962 -0.574981 0 2.282657 0
140
+ O O106 1 0.20504487 0.31097066 0.30805270 1 -1.226872 0 -0.227222 -0.578265 0 2.282454 0
141
+ O O107 1 0.79776927 0.69141924 0.69135794 1 -1.238418 0 -0.221892 -0.574847 0 2.282611 0
142
+ O O108 1 0.86550172 0.30234600 0.19883330 1 -1.256517 0 -0.235166 -0.598656 0 2.357725 0
143
+ O O109 1 0.13706744 0.69634979 0.80121769 1 -1.253259 0 -0.23538 -0.591528 0 2.360027 0
144
+ O O110 1 0.36549796 0.19765708 0.30116888 1 -1.256594 0 -0.23509 -0.598572 0 2.357711 0
145
+ O O111 1 0.63707128 0.80365281 0.69878279 1 -1.253268 0 -0.235401 -0.591599 0 2.360138 0
146
+ O O112 1 0.53715701 0.28650881 0.25175184 1 -1.396737 0 -0.446475 -0.997488 0 2.206204 0
147
+ O O113 1 0.46558386 0.71257968 0.74652251 1 -1.443176 0 -0.448195 -0.99301 0 2.176878 0
148
+ O O114 1 0.03715375 0.21349028 0.24824756 1 -1.396714 0 -0.4465 -0.997479 0 2.206233 0
149
+ O O115 1 0.96558869 0.78742007 0.75347673 1 -1.443203 0 -0.448205 -0.9931 0 2.17678 0
150
+ O O116 1 0.58614232 0.53364020 0.60203820 1 -1.057982 0 -0.244138 -0.32582 0 2.11561 0
151
+ O O117 1 0.49533967 0.53168723 0.44659375 1 -1.065867 0 -0.255203 -0.348258 0 2.125859 0
152
+ O O118 1 0.08613634 0.96635531 0.89796261 1 -1.058039 0 -0.244018 -0.325702 0 2.115285 0
153
+ O O119 1 0.99534181 0.96831315 0.05340854 1 -1.065493 0 -0.255264 -0.348349 0 2.125729 0
154
+ O O120 1 0.52191052 0.36340104 0.03435492 1 -1.065533 0 -0.267373 -0.362466 0 2.12176 0
155
+ O O121 1 0.40454848 0.55971946 0.99411763 1 -1.069873 0 -0.261467 -0.357464 0 2.132787 0
156
+ O O122 1 0.02190598 0.13659139 0.46564285 1 -1.065276 0 -0.267407 -0.362509 0 2.121654 0
157
+ O O123 1 0.90454103 0.94028180 0.50587794 1 -1.070061 0 -0.261383 -0.357324 0 2.13296 0
qmof_database/relaxed_structures/qmof-a433d62.cif ADDED
@@ -0,0 +1,245 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H22C17N12
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.79271077
5
+ _cell_length_b 12.23962885
6
+ _cell_length_c 16.86133894
7
+ _cell_angle_alpha 89.99985301
8
+ _cell_angle_beta 95.23818120
9
+ _cell_angle_gamma 89.99999738
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H22C17N12
12
+ _chemical_formula_sum 'Zn8 H88 C68 N48'
13
+ _cell_volume 2218.06025184
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 0.72666201 0.73670918 0.59885289 1 1.19087 0 0.738088 0.663375 0 2.530209 0
35
+ Zn Zn1 1 0.77334086 0.23670900 0.90114794 1 1.190839 0 0.738096 0.6634 0 2.530145 0
36
+ Zn Zn2 1 0.27333922 0.26329077 0.40114809 1 1.190894 0 0.738099 0.663364 0 2.530241 0
37
+ Zn Zn3 1 0.22665945 0.76329012 0.09885180 1 1.190828 0 0.73811 0.663411 0 2.530221 0
38
+ Zn Zn4 1 0.20855169 0.74749407 0.46030146 1 1.19091 0 0.745183 0.666849 0 2.531848 0
39
+ Zn Zn5 1 0.29144885 0.24749354 0.03969975 1 1.19093 0 0.74517 0.666852 0 2.531931 0
40
+ Zn Zn6 1 0.79144862 0.25250587 0.53969827 1 1.190918 0 0.745182 0.666893 0 2.531792 0
41
+ Zn Zn7 1 0.70855053 0.75250640 0.96030112 1 1.19092 0 0.745171 0.666879 0 2.531895 0
42
+ H H8 1 0.00058244 0.68198177 0.29059072 1 0.081988 0 0.101468 0.14891 0 0.994499 0
43
+ H H9 1 0.49941625 0.18198308 0.20940990 1 0.08201 0 0.101465 0.148921 0 0.994473 0
44
+ H H10 1 0.99941693 0.31801654 0.70940955 1 0.082001 0 0.101466 0.148926 0 0.994457 0
45
+ H H11 1 0.50058312 0.81801768 0.79059037 1 0.08202 0 0.101477 0.148932 0 0.994441 0
46
+ H H12 1 0.11865610 0.58050645 0.30072152 1 0.128743 0 0.101315 0.15376 0 1.009095 0
47
+ H H13 1 0.38134170 0.08050780 0.19927925 1 0.128759 0 0.101319 0.153768 0 1.009137 0
48
+ H H14 1 0.88134235 0.41949186 0.69927870 1 0.128763 0 0.10131 0.153764 0 1.009127 0
49
+ H H15 1 0.61865861 0.91949214 0.80072049 1 0.128766 0 0.101324 0.153777 0 1.009124 0
50
+ H H16 1 0.06768814 0.63275575 0.20530090 1 0.060923 0 0.100812 0.143752 0 1.033751 0
51
+ H H17 1 0.43231058 0.13275513 0.29469982 1 0.060905 0 0.100817 0.143769 0 1.033751 0
52
+ H H18 1 0.93231031 0.36724337 0.79469932 1 0.060927 0 0.100822 0.143789 0 1.033713 0
53
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+ N N183 1 0.35304458 0.03043301 0.97904959 1 -0.692186 0 -0.249528 -0.287743 0 3.182273 0
218
+ N N184 1 0.77646483 0.41482536 0.52677832 1 -0.836247 0 -0.274316 -0.277507 0 3.565778 0
219
+ N N185 1 0.72353333 0.91482584 0.97322071 1 -0.836188 0 -0.274336 -0.27762 0 3.565899 0
220
+ N N186 1 0.22353361 0.58517540 0.47322130 1 -0.83627 0 -0.274274 -0.277498 0 3.565788 0
221
+ N N187 1 0.27646326 0.08517492 0.02677880 1 -0.836223 0 -0.274403 -0.277674 0 3.565896 0
222
+ N N188 1 0.56670573 0.80046201 0.55439929 1 -0.83718 0 -0.27977 -0.283715 0 3.588194 0
223
+ N N189 1 0.93329992 0.30046249 0.94559861 1 -0.835339 0 -0.279765 -0.283822 0 3.588331 0
224
+ N N190 1 0.43329551 0.19953467 0.44559931 1 -0.83716 0 -0.279749 -0.283715 0 3.588119 0
225
+ N N191 1 0.06670225 0.69953500 0.05440183 1 -0.835117 0 -0.279767 -0.28381 0 3.588228 0
226
+ N N192 1 0.56661053 0.86242479 0.48586347 1 -0.709698 0 -0.249104 -0.285413 0 3.154948 0
227
+ N N193 1 0.93339408 0.36242598 0.01413336 1 -0.711618 0 -0.249089 -0.28533 0 3.155007 0
228
+ N N194 1 0.43339350 0.13757352 0.51413470 1 -0.70973 0 -0.249108 -0.285423 0 3.155017 0
229
+ N N195 1 0.06660716 0.63757314 0.98586642 1 -0.711669 0 -0.249075 -0.285336 0 3.154931 0
230
+ N N196 1 0.37225534 0.80925485 0.50278120 1 -1.254613 0 -0.371372 -0.418771 0 3.457629 0
231
+ N N197 1 0.12774806 0.30925679 0.99721799 1 -1.254738 0 -0.371397 -0.418897 0 3.457958 0
232
+ N N198 1 0.62774683 0.19074182 0.49721567 1 -1.254674 0 -0.371381 -0.418853 0 3.457831 0
233
+ N N199 1 0.87225224 0.69074315 0.00278293 1 -1.254696 0 -0.371353 -0.41878 0 3.457814 0
234
+ N N200 1 0.23175226 0.78634267 0.34631296 1 -1.276819 0 -0.371635 -0.445518 0 3.488766 0
235
+ N N201 1 0.26824826 0.28634337 0.15368758 1 -1.276816 0 -0.37163 -0.445514 0 3.48878 0
236
+ N N202 1 0.76824991 0.21365564 0.65368688 1 -1.277013 0 -0.371642 -0.445609 0 3.488813 0
237
+ N N203 1 0.73175204 0.71365575 0.84631393 1 -1.276803 0 -0.371627 -0.445604 0 3.48879 0
238
+ N N204 1 0.32679831 0.86141784 0.24692375 1 -0.687859 0 -0.246992 -0.28075 0 3.16162 0
239
+ N N205 1 0.17319940 0.36141819 0.25307529 1 -0.687892 0 -0.247032 -0.28084 0 3.16151 0
240
+ N N206 1 0.67320014 0.13858047 0.75307468 1 -0.687896 0 -0.247008 -0.280822 0 3.161441 0
241
+ N N207 1 0.82680183 0.63858257 0.74692568 1 -0.687895 0 -0.247075 -0.280903 0 3.161759 0
242
+ N N208 1 0.23937794 0.78673670 0.21621889 1 -0.833633 0 -0.275147 -0.2762 0 3.572897 0
243
+ N N209 1 0.26062072 0.28673776 0.28378095 1 -0.833563 0 -0.275153 -0.276154 0 3.57273 0
244
+ N N210 1 0.76061957 0.21326242 0.78378009 1 -0.833539 0 -0.275133 -0.276112 0 3.572685 0
245
+ N N211 1 0.73938238 0.71326381 0.71621954 1 -0.833497 0 -0.275127 -0.276158 0 3.572683 0
qmof_database/relaxed_structures/qmof-a44751f.cif ADDED
@@ -0,0 +1,283 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Dy2Cu3H38C42(N3O17)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.39067181
5
+ _cell_length_b 13.11956516
6
+ _cell_length_c 19.01343161
7
+ _cell_angle_alpha 89.99993856
8
+ _cell_angle_beta 92.97756083
9
+ _cell_angle_gamma 89.99991989
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Dy2Cu3H38C42(N3O17)2
12
+ _chemical_formula_sum 'Dy4 Cu6 H76 C84 N12 O68'
13
+ _cell_volume 2837.54379777
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
+ Dy Dy0 1 0.36468385 0.06689594 0.14376802 1 2.198 0.00023 1.508228 2.144946 0.000178 2.090534 0.0
35
+ Dy Dy1 1 0.13531734 0.56689496 0.35623189 1 2.197992 0.00023 1.508163 2.144916 0.000178 2.090494 0.0
36
+ Dy Dy2 1 0.63531787 0.93310763 0.85623187 1 2.197972 0.00023 1.50821 2.144943 0.000178 2.090613 0.0
37
+ Dy Dy3 1 0.86468348 0.43310632 0.64376848 1 2.197967 0.00023 1.508198 2.144916 0.000178 2.090533 0.0
38
+ Cu Cu4 1 0.84466756 0.90682590 0.17368450 1 1.101333 0.587904 0.758609 0.805181 0.744243 2.226105 0.586
39
+ Cu Cu5 1 0.65533005 0.40682762 0.32631555 1 1.101321 0.587902 0.758586 0.805246 0.744244 2.225941 0.586
40
+ Cu Cu6 1 0.15533148 0.09316928 0.82631632 1 1.101259 0.587908 0.758578 0.805147 0.744259 2.2261 0.586
41
+ Cu Cu7 1 0.34466730 0.59317214 0.67368361 1 1.101338 0.587908 0.758595 0.805169 0.744251 2.226126 0.586
42
+ Cu Cu8 1 0.00000078 0.50000057 0.99999895 1 1.082847 0.579992 0.756744 0.770759 0.739859 2.312048 0.578
43
+ Cu Cu9 1 0.49999904 0.00000465 0.50000110 1 1.082859 0.579996 0.756728 0.770683 0.739862 2.312138 0.578
44
+ H H10 1 0.41827885 0.85058878 0.17549614 1 0.621138 -1.3e-05 0.328578 0.416132 -1.7e-05 0.874091 0.0
45
+ H H11 1 0.08172129 0.35058602 0.32449563 1 0.620985 -1.2e-05 0.328582 0.416201 -1.7e-05 0.874003 0.0
46
+ H H12 1 0.58172146 0.14941403 0.82449475 1 0.620973 -1.2e-05 0.328583 0.416211 -1.7e-05 0.873994 0.0
47
+ H H13 1 0.91827697 0.64941602 0.67550253 1 0.621007 -1.2e-05 0.328539 0.416171 -1.7e-05 0.874039 0.0
48
+ H H14 1 0.53754793 0.90462023 0.15553205 1 0.632309 0.000453 0.296836 0.38833 0.000566 0.953232 0.0
49
+ H H15 1 0.96245337 0.40461698 0.34446344 1 0.632317 0.000454 0.296866 0.388384 0.000566 0.953179 0.0
50
+ H H16 1 0.46245309 0.09538333 0.84446307 1 0.632348 0.000453 0.296871 0.388405 0.000566 0.953152 0.0
51
+ H H17 1 0.03754751 0.59538354 0.65553536 1 0.632272 0.000454 0.296872 0.388418 0.000566 0.953148 0.0
52
+ H H18 1 0.31420548 0.03168226 0.99413828 1 0.644449 1.9e-05 0.2956 0.398996 5.6e-05 0.940295 0.0
53
+ H H19 1 0.18579601 0.53167947 0.50586286 1 0.644365 1.9e-05 0.295604 0.399049 5.6e-05 0.940223 0.0
54
+ H H20 1 0.68579527 0.96832587 0.00586419 1 0.644143 1.9e-05 0.295596 0.399013 5.6e-05 0.940272 0.0
55
+ H H21 1 0.81420569 0.46831800 0.49413755 1 0.644449 1.9e-05 0.295606 0.399028 5.6e-05 0.940255 0.0
56
+ H H22 1 0.42543783 0.95401611 0.01100129 1 0.643872 2e-05 0.330856 0.431328 1.5e-05 0.859824 0.0
57
+ H H23 1 0.07454043 0.45402682 0.48900573 1 0.644188 2e-05 0.330872 0.431303 1.5e-05 0.859873 0.0
58
+ H H24 1 0.57453355 0.04596840 0.98900934 1 0.644485 2e-05 0.33081 0.431191 1.5e-05 0.860031 0.0
59
+ H H25 1 0.92544797 0.54598055 0.51099725 1 0.644028 2e-05 0.330891 0.431334 1.5e-05 0.859822 0.0
60
+ H H26 1 0.48816856 0.25652871 0.09553124 1 0.669982 2.4e-05 0.293477 0.412905 3.7e-05 0.920614 0.0
61
+ H H27 1 0.01183683 0.75653086 0.40446557 1 0.670078 2.4e-05 0.293509 0.412958 3.7e-05 0.920545 0.0
62
+ H H28 1 0.51183686 0.74346800 0.90446408 1 0.670047 2.4e-05 0.293512 0.412974 3.7e-05 0.920515 0.0
63
+ H H29 1 0.98816134 0.24347042 0.59553521 1 0.670092 2.4e-05 0.293524 0.412982 3.7e-05 0.920507 0.0
64
+ H H30 1 0.35368088 0.26204805 0.06209002 1 0.676973 -6e-06 0.299609 0.414161 -3.2e-05 0.919408 0.0
65
+ H H31 1 0.14632536 0.76204922 0.43790734 1 0.67741 -6e-06 0.299598 0.414198 -3.2e-05 0.919362 0.0
66
+ H H32 1 0.64632444 0.73795094 0.93790793 1 0.677399 -6e-06 0.299599 0.414183 -3.2e-05 0.919375 0.0
67
+ H H33 1 0.85367464 0.23795282 0.56209141 1 0.677395 -6e-06 0.299595 0.414181 -3.2e-05 0.919384 0.0
68
+ H H34 1 0.30817889 0.25398370 0.18229625 1 0.611575 -4e-06 0.310616 0.397426 -1.2e-05 0.916148 0.0
69
+ H H35 1 0.19182283 0.75397966 0.31770460 1 0.611577 -4e-06 0.310503 0.397162 -1.2e-05 0.91649 0.0
70
+ H H36 1 0.69181925 0.74602139 0.81770505 1 0.611711 -4e-06 0.310539 0.397209 -1.2e-05 0.916432 0.0
71
+ H H37 1 0.80817452 0.24602162 0.68229457 1 0.611586 -4e-06 0.310532 0.397209 -1.2e-05 0.916426 0.0
72
+ H H38 1 0.30449302 0.20801718 0.25961926 1 0.640019 -6.1e-05 0.298904 0.401623 -9.8e-05 0.935998 0.0
73
+ H H39 1 0.19551142 0.70801402 0.24038175 1 0.640052 -6.1e-05 0.298922 0.4017 -9.8e-05 0.935887 0.0
74
+ H H40 1 0.69551128 0.79198638 0.74038233 1 0.640064 -6.1e-05 0.298943 0.401758 -9.8e-05 0.935789 0.0
75
+ H H41 1 0.80448853 0.29198726 0.75961859 1 0.640058 -6.1e-05 0.298884 0.401679 -9.8e-05 0.935909 0.0
76
+ H H42 1 0.25067743 0.94561256 0.24263256 1 0.656501 4e-06 0.329766 0.420478 3e-06 0.871849 0.0
77
+ H H43 1 0.24932317 0.44561503 0.25736600 1 0.656483 4e-06 0.329799 0.420562 3e-06 0.871762 0.0
78
+ H H44 1 0.74932345 0.05438720 0.75736624 1 0.656479 4e-06 0.329789 0.420568 3e-06 0.871753 0.0
79
+ H H45 1 0.75067681 0.55438701 0.74263329 1 0.656493 4e-06 0.329816 0.420574 3e-06 0.871748 0.0
80
+ H H46 1 0.15028457 0.91661856 0.18273572 1 0.670083 0.000585 0.302132 0.414341 0.000696 0.912203 0.0
81
+ H H47 1 0.34971779 0.41662006 0.31726399 1 0.670602 0.000585 0.30212 0.414325 0.000697 0.912209 0.0
82
+ H H48 1 0.84971713 0.08337738 0.81726469 1 0.670117 0.000585 0.302126 0.414345 0.000697 0.91219 0.0
83
+ H H49 1 0.65028219 0.58337970 0.68273530 1 0.670083 0.000585 0.302104 0.414322 0.000697 0.912213 0.0
84
+ H H50 1 0.92110324 0.06404728 0.00831588 1 0.144926 -3.6e-05 0.107775 0.113294 -5.3e-05 1.026884 0.0
85
+ H H51 1 0.57889590 0.56404998 0.49168239 1 0.144981 -3.6e-05 0.107769 0.113279 -5.3e-05 1.026983 0.0
86
+ H H52 1 0.07890034 0.93595171 0.99168146 1 0.144928 -3.6e-05 0.107766 0.113286 -5.3e-05 1.026924 0.0
87
+ H H53 1 0.42109963 0.43595435 0.50831828 1 0.144855 -3.6e-05 0.107742 0.11327 -5.3e-05 1.026888 0.0
88
+ H H54 1 0.05375391 0.05035210 0.19643851 1 0.109292 0.002267 0.125976 0.098434 0.001002 1.0261 0.002
89
+ H H55 1 0.44624735 0.55035615 0.30356037 1 0.109347 0.002267 0.125925 0.098324 0.001002 1.026002 0.002
90
+ H H56 1 0.94624679 0.94964080 0.80356502 1 0.109639 0.002266 0.125938 0.098357 0.001002 1.02599 0.002
91
+ H H57 1 0.55375092 0.44964589 0.69643779 1 0.109365 0.002267 0.125933 0.098343 0.001002 1.026019 0.002
92
+ H H58 1 0.89866278 0.34764041 0.17457057 1 0.0923 6.4e-05 0.109924 0.114923 2.1e-05 1.026216 0.0
93
+ H H59 1 0.60133924 0.84764485 0.32543184 1 0.092224 6.4e-05 0.109925 0.114969 2.1e-05 1.026091 0.0
94
+ H H60 1 0.10133978 0.65235553 0.82543041 1 0.092265 6.4e-05 0.109901 0.114925 2.1e-05 1.02617 0.0
95
+ H H61 1 0.39866152 0.15235719 0.67457011 1 0.092255 6.4e-05 0.109909 0.114942 2.1e-05 1.026151 0.0
96
+ H H62 1 0.74604925 0.17916021 0.99703169 1 0.079726 0.000973 0.114598 0.119122 0.000494 1.001915 0.0
97
+ H H63 1 0.75395179 0.67916267 0.50296515 1 0.079718 0.000973 0.114583 0.11908 0.000494 1.001961 0.0
98
+ H H64 1 0.25394911 0.82083650 0.00296384 1 0.079296 0.000974 0.114603 0.119124 0.000494 1.001963 0.0
99
+ H H65 1 0.24605076 0.32083861 0.49703635 1 0.07971 0.000974 0.114615 0.119156 0.000494 1.001994 0.0
100
+ H H66 1 0.63559139 0.76430837 0.14165963 1 0.115948 0.002465 0.124566 0.096155 0.001123 0.997571 0.002
101
+ H H67 1 0.86440893 0.26431055 0.35834487 1 0.115928 0.002464 0.124637 0.096371 0.001122 0.99751 0.002
102
+ H H68 1 0.36440668 0.23568529 0.85834378 1 0.115914 0.002465 0.12463 0.096346 0.001123 0.997496 0.002
103
+ H H69 1 0.13559273 0.73569454 0.64165660 1 0.115949 0.002465 0.124548 0.096114 0.001123 0.997656 0.002
104
+ H H70 1 0.07717574 0.23840557 0.19325295 1 0.146616 0.000933 0.112127 0.128915 0.000504 1.018655 0.001
105
+ H H71 1 0.42282690 0.73840889 0.30674742 1 0.146568 0.000933 0.112144 0.128919 0.000504 1.018698 0.001
106
+ H H72 1 0.92282408 0.76158808 0.80675053 1 0.146465 0.000933 0.112139 0.128928 0.000504 1.018705 0.001
107
+ H H73 1 0.57717399 0.26159315 0.69325138 1 0.146581 0.000933 0.112124 0.12893 0.000504 1.018696 0.001
108
+ H H74 1 0.77760975 0.36825945 0.99277619 1 0.154594 0.00208 0.132914 0.118369 0.000942 0.962782 0.002
109
+ H H75 1 0.72238824 0.86825889 0.50722301 1 0.15461 0.00208 0.132928 0.118387 0.000942 0.962758 0.002
110
+ H H76 1 0.22239207 0.63173955 0.00722108 1 0.154608 0.00208 0.132909 0.118341 0.000942 0.96275 0.002
111
+ H H77 1 0.27760723 0.13174010 0.49277923 1 0.15462 0.002081 0.132914 0.118338 0.000942 0.962773 0.002
112
+ H H78 1 0.61608246 0.57217320 0.14368216 1 0.13984 0.001191 0.124666 0.135291 0.000629 0.955287 0.001
113
+ H H79 1 0.88391561 0.07217536 0.35632080 1 0.139876 0.001191 0.124669 0.135255 0.000629 0.955285 0.001
114
+ H H80 1 0.38391305 0.42781969 0.85631903 1 0.139944 0.001191 0.124681 0.13529 0.000629 0.955263 0.001
115
+ H H81 1 0.11608957 0.92782897 0.64368082 1 0.139729 0.001191 0.124678 0.135325 0.000629 0.955288 0.001
116
+ H H82 1 0.79375533 0.46828701 0.16583274 1 0.09382 3.1e-05 0.111987 0.115674 -2.2e-05 1.025362 0.0
117
+ H H83 1 0.70624482 0.96828903 0.33416739 1 0.093818 3.1e-05 0.111978 0.115708 -2.2e-05 1.025374 0.0
118
+ H H84 1 0.20624378 0.53170512 0.83416651 1 0.093516 3.1e-05 0.112046 0.115772 -2.2e-05 1.0253 0.0
119
+ H H85 1 0.29376040 0.03171378 0.66583318 1 0.093831 3.1e-05 0.111985 0.115702 -2.2e-05 1.025391 0.0
120
+ C C86 1 0.66431521 0.05033803 0.16122563 1 1.579 -0.000891 0.229923 0.582665 -0.000823 4.158355 -0.001
121
+ C C87 1 0.83568735 0.55033911 0.33877596 1 1.578933 -0.000891 0.229938 0.58274 -0.000823 4.158325 -0.001
122
+ C C88 1 0.33568825 0.94965715 0.83877486 1 1.578898 -0.000891 0.229979 0.5828 -0.000823 4.158136 -0.001
123
+ C C89 1 0.16430822 0.44965988 0.66122366 1 1.578945 -0.000891 0.229997 0.582929 -0.000822 4.158181 -0.001
124
+ C C90 1 0.15230725 0.12074932 0.01769067 1 1.611584 0.001532 0.229971 0.635324 0.0011 4.181542 0.001
125
+ C C91 1 0.34769203 0.62075094 0.48231069 1 1.611785 0.001532 0.229985 0.635383 0.0011 4.181491 0.001
126
+ C C92 1 0.84769529 0.87925882 0.98231083 1 1.611218 0.001532 0.229991 0.635448 0.0011 4.181352 0.001
127
+ C C93 1 0.65230878 0.37925415 0.51769021 1 1.611647 0.001532 0.229945 0.635287 0.0011 4.181473 0.001
128
+ C C94 1 0.77399292 0.11274399 0.16891455 1 0.515651 -4.3e-05 0.10528 0.047191 -0.000677 3.941521 0.0
129
+ C C95 1 0.72600959 0.61274522 0.33108542 1 0.51566 -4.3e-05 0.105261 0.047118 -0.000677 3.941488 0.0
130
+ C C96 1 0.22600788 0.88725196 0.83108635 1 0.515626 -4.3e-05 0.105251 0.04706 -0.000677 3.941672 0.0
131
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+ O O234 1 0.16308789 0.44890807 0.99882447 1 -1.070066 0.105562 -0.316007 -0.510074 0.066576 2.32232 0.096
269
+ O O235 1 0.33691476 0.94890967 0.50117379 1 -1.069919 0.105546 -0.316019 -0.510045 0.066568 2.32251 0.096
270
+ O O236 1 0.83691297 0.55109473 0.00117485 1 -1.069938 0.105567 -0.316044 -0.510203 0.066579 2.32231 0.096
271
+ O O237 1 0.66308433 0.05109694 0.49882598 1 -1.069918 0.105563 -0.316121 -0.51021 0.066577 2.322275 0.096
272
+ O O238 1 0.26376267 0.30126287 0.00214747 1 -1.175746 0.017163 -0.297351 -0.511778 0.010517 2.214843 0.014
273
+ O O239 1 0.23623208 0.80126536 0.49784935 1 -1.175697 0.017165 -0.297259 -0.511765 0.010518 2.214743 0.014
274
+ O O240 1 0.73623728 0.69873917 0.99785287 1 -1.176003 0.017165 -0.29738 -0.511805 0.010519 2.214802 0.014
275
+ O O241 1 0.76376622 0.19874049 0.50214775 1 -1.175826 0.017164 -0.29732 -0.511801 0.010518 2.214741 0.014
276
+ O O242 1 0.12391278 0.72397730 0.16517616 1 -1.160589 0.02344 -0.291552 -0.497503 0.014607 2.195762 0.02
277
+ O O243 1 0.37608727 0.22398026 0.33482358 1 -1.160549 0.023441 -0.291517 -0.497424 0.014607 2.195664 0.02
278
+ O O244 1 0.87608717 0.27601788 0.83482417 1 -1.160604 0.023434 -0.291544 -0.497509 0.014603 2.195793 0.02
279
+ O O245 1 0.62391359 0.77601873 0.66517574 1 -1.160631 0.023439 -0.29156 -0.497537 0.014606 2.195693 0.02
280
+ O O246 1 0.96050307 0.53176180 0.86512000 1 -1.147719 0.001127 -0.311317 -0.553422 0.000203 2.159783 0.002
281
+ O O247 1 0.53950067 0.03176472 0.63488180 1 -1.147349 0.001127 -0.311344 -0.55341 0.000203 2.159885 0.002
282
+ O O248 1 0.03949859 0.46823643 0.13488146 1 -1.147209 0.001127 -0.311321 -0.55337 0.000203 2.159882 0.002
283
+ O O249 1 0.46050373 0.96823656 0.36511715 1 -1.1477 0.001126 -0.311258 -0.553313 0.000203 2.159918 0.002
qmof_database/relaxed_structures/qmof-a7dad4f.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C14N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.27432677
5
+ _cell_length_b 10.32676261
6
+ _cell_length_c 19.78494092
7
+ _cell_angle_alpha 90.00261946
8
+ _cell_angle_beta 89.99998950
9
+ _cell_angle_gamma 109.06287514
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C14N2O7
12
+ _chemical_formula_sum 'Cd4 H56 C56 N8 O28'
13
+ _cell_volume 1790.96465778
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 0.76452087 0.61904959 0.01168415 1 1.272134 0 0.769914 0.940104 0 2.042849 0
35
+ Cd Cd1 1 0.73547807 0.88094861 0.51168541 1 1.272037 0 0.769955 0.940106 0 2.042623 0
36
+ Cd Cd2 1 0.23546014 0.38093031 0.98831213 1 1.272274 0 0.769898 0.940034 0 2.042997 0
37
+ Cd Cd3 1 0.26453554 0.11902264 0.48831895 1 1.271855 0 0.76992 0.940042 0 2.042825 0
38
+ H H4 1 0.53374713 0.41157556 0.08203758 1 0.622993 0 0.290858 0.394675 0 0.933877 0
39
+ H H5 1 0.96626441 0.08842802 0.58203868 1 0.622947 0 0.290807 0.39465 0 0.93397 0
40
+ H H6 1 0.46624354 0.58841978 0.91796678 1 0.623129 0 0.290847 0.394675 0 0.933866 0
41
+ H H7 1 0.03376589 0.91158527 0.41795961 1 0.623195 0 0.290755 0.394476 0 0.934129 0
42
+ H H8 1 0.49478186 0.54473962 0.08831807 1 0.648432 0 0.28461 0.381238 0 0.961915 0
43
+ H H9 1 0.00522878 0.95526960 0.58832255 1 0.648458 0 0.284583 0.38117 0 0.962006 0
44
+ H H10 1 0.50521529 0.45525888 0.91167972 1 0.64844 0 0.284549 0.381159 0 0.962011 0
45
+ H H11 1 0.99477630 0.04473309 0.41168535 1 0.648424 0 0.284628 0.381177 0 0.961993 0
46
+ H H12 1 0.07616288 0.72150724 0.96347310 1 0.648202 0 0.287807 0.384224 0 0.963088 0
47
+ H H13 1 0.42382256 0.77848369 0.46347505 1 0.648245 0 0.287779 0.384169 0 0.96317 0
48
+ H H14 1 0.92383060 0.27849934 0.03652115 1 0.647828 0 0.287832 0.384239 0 0.96307 0
49
+ H H15 1 0.57619188 0.22152425 0.53652274 1 0.648087 0 0.287754 0.384172 0 0.963163 0
50
+ H H16 1 0.98493656 0.83344566 0.96345913 1 0.632039 0 0.304273 0.397534 0 0.920657 0
51
+ H H17 1 0.51504452 0.66654253 0.46345115 1 0.631877 0 0.30436 0.397613 0 0.920484 0
52
+ H H18 1 0.01502813 0.16654314 0.03654068 1 0.631831 0 0.304252 0.397417 0 0.920693 0
53
+ H H19 1 0.48495086 0.33345084 0.53654310 1 0.631871 0 0.304271 0.397477 0 0.920686 0
54
+ H H20 1 0.46672963 0.75787725 0.35779558 1 0.657278 0 0.311048 0.347757 0 0.956436 0
55
+ H H21 1 0.03326702 0.74211478 0.85779434 1 0.65737 0 0.311077 0.347834 0 0.956458 0
56
+ H H22 1 0.53325695 0.24213432 0.64219513 1 0.657022 0 0.310969 0.347878 0 0.956332 0
57
+ H H23 1 0.96673368 0.25789396 0.14219890 1 0.657369 0 0.311012 0.347846 0 0.956435 0
58
+ H H24 1 0.93617364 0.49764382 0.11286882 1 0.166956 0 0.116739 0.094419 0 1.027927 0
59
+ H H25 1 0.56379953 0.00236774 0.61287050 1 0.166774 0 0.11672 0.094384 0 1.028268 0
60
+ H H26 1 0.06381448 0.50235351 0.88713706 1 0.166905 0 0.116708 0.094405 0 1.028124 0
61
+ H H27 1 0.43621362 0.99761776 0.38712223 1 0.167293 0 0.11667 0.094311 0 1.028303 0
62
+ H H28 1 0.13212911 0.56072750 0.20300029 1 0.133495 0 0.113627 0.124287 0 1.010998 0
63
+ H H29 1 0.36784917 0.93928729 0.70299355 1 0.133141 0 0.11356 0.124108 0 1.011127 0
64
+ H H30 1 0.86784366 0.43929404 0.79700710 1 0.133021 0 0.11356 0.124151 0 1.010942 0
65
+ H H31 1 0.63214903 0.06071733 0.29699261 1 0.133021 0 0.113541 0.12413 0 1.011048 0
66
+ H H32 1 0.12196767 0.97605580 0.18899372 1 0.103241 0 0.113666 0.124597 0 0.976933 0
67
+ H H33 1 0.37800806 0.52395596 0.68897528 1 0.103539 0 0.113745 0.124688 0 0.976932 0
68
+ H H34 1 0.87800246 0.02393003 0.81100963 1 0.103064 0 0.113749 0.1247 0 0.976595 0
69
+ H H35 1 0.62199237 0.47603953 0.31103110 1 0.103631 0 0.113731 0.124553 0 0.976913 0
70
+ H H36 1 0.92833522 0.89533135 0.09666159 1 0.145696 0 0.11734 0.100459 0 1.018682 0
71
+ H H37 1 0.57165785 0.60467365 0.59665035 1 0.145775 0 0.117285 0.100257 0 1.018613 0
72
+ H H38 1 0.07163478 0.10467283 0.90334327 1 0.145886 0 0.117413 0.100449 0 1.018537 0
73
+ H H39 1 0.42836464 0.39532015 0.40336463 1 0.1461 0 0.117289 0.100239 0 1.018749 0
74
+ H H40 1 0.32910191 0.93614382 0.25364636 1 0.127821 0 0.1179 0.092485 0 1.000664 0
75
+ H H41 1 0.17091350 0.56387726 0.75363715 1 0.12957 0 0.11785 0.092486 0 1.000745 0
76
+ H H42 1 0.67088469 0.06386469 0.74636255 1 0.127926 0 0.117948 0.092653 0 1.000381 0
77
+ H H43 1 0.82909295 0.43613565 0.24636165 1 0.129668 0 0.117949 0.092599 0 1.000588 0
78
+ H H44 1 0.48668453 0.24916734 0.86876961 1 0.093438 0 0.109405 0.113641 0 0.990233 0
79
+ H H45 1 0.01332181 0.25081125 0.36876497 1 0.093024 0 0.109376 0.113587 0 0.990265 0
80
+ H H46 1 0.51330079 0.75081874 0.13122666 1 0.093308 0 0.109377 0.1136 0 0.990248 0
81
+ H H47 1 0.98667324 0.74917804 0.63124040 1 0.093054 0 0.109391 0.113639 0 0.990179 0
82
+ H H48 1 0.36739922 0.00906979 0.82856745 1 0.082778 0 0.099871 0.094141 0 1.028249 0
83
+ H H49 1 0.13260722 0.49090635 0.32855799 1 0.082506 0 0.09988 0.094145 0 1.028317 0
84
+ H H50 1 0.63257888 0.99091413 0.17143994 1 0.082851 0 0.099784 0.094034 0 1.028198 0
85
+ H H51 1 0.86741928 0.50908345 0.67143980 1 0.082816 0 0.099806 0.094059 0 1.028214 0
86
+ H H52 1 0.45767927 0.82413085 0.87214177 1 0.101921 0 0.103634 0.104177 0 1.009377 0
87
+ H H53 1 0.04234574 0.67584839 0.37214220 1 0.101954 0 0.10362 0.104145 0 1.009651 0
88
+ H H54 1 0.54231396 0.17585943 0.12786714 1 0.101954 0 0.103613 0.104207 0 1.009472 0
89
+ H H55 1 0.95769920 0.32414170 0.62786065 1 0.10197 0 0.103617 0.104179 0 1.009647 0
90
+ H H56 1 0.77392085 0.11132426 0.00209966 1 0.090185 0 0.102902 0.091446 0 1.069147 0
91
+ H H57 1 0.72612231 0.38868419 0.50209591 1 0.090606 0 0.102851 0.091442 0 1.068854 0
92
+ H H58 1 0.22607805 0.88868241 0.99789964 1 0.09023 0 0.10287 0.091475 0 1.069217 0
93
+ H H59 1 0.27390861 0.61129346 0.49790491 1 0.090374 0 0.102934 0.091534 0 1.068894 0
94
+ C C60 1 0.97972106 0.60239459 0.13147413 1 0.37704 0 0.041367 0.092434 0 3.9542 0
95
+ C C61 1 0.52027194 0.89763208 0.63145894 1 0.377368 0 0.041399 0.092507 0 3.953961 0
96
+ C C62 1 0.02026519 0.39761289 0.86852467 1 0.377566 0 0.041302 0.092102 0 3.954113 0
97
+ C C63 1 0.47971654 0.10236627 0.36853177 1 0.377112 0 0.041472 0.092471 0 3.954228 0
98
+ C C64 1 0.08804792 0.63801565 0.18240891 1 0.04474 0 -0.078082 -0.165592 0 3.922371 0
99
+ C C65 1 0.41191805 0.86199965 0.68239098 1 0.044897 0 -0.078165 -0.165555 0 3.921813 0
100
+ C C66 1 0.91190794 0.36199440 0.81759444 1 0.044332 0 -0.077978 -0.165283 0 3.921675 0
101
+ C C67 1 0.58806866 0.13799359 0.31759974 1 0.044241 0 -0.078101 -0.165493 0 3.922001 0
102
+ C C68 1 0.14471513 0.77517358 0.20378544 1 -0.042082 0 0.01318 0.12108 0 4.026182 0
103
+ C C69 1 0.35526684 0.72484246 0.70377222 1 -0.042992 0 0.013332 0.121482 0 4.026112 0
104
+ C C70 1 0.85524655 0.22483148 0.79621437 1 -0.042585 0 0.013281 0.121486 0 4.026482 0
105
+ C C71 1 0.64475092 0.27515637 0.29622860 1 -0.042555 0 0.013285 0.121423 0 4.026073 0
106
+ C C72 1 0.08262518 0.86860497 0.17393402 1 -0.018888 0 -0.078625 -0.167765 0 3.934932 0
107
+ C C73 1 0.41737602 0.63141317 0.67393329 1 -0.018616 0 -0.078776 -0.168218 0 3.935076 0
108
+ C C74 1 0.91733471 0.13139802 0.82606023 1 -0.018298 0 -0.078892 -0.168373 0 3.934993 0
109
+ C C75 1 0.58265225 0.36858175 0.32607562 1 -0.019019 0 -0.078863 -0.168077 0 3.93474 0
110
+ C C76 1 0.97484873 0.82495504 0.12286429 1 0.435547 0 0.043402 0.091905 0 3.95069 0
111
+ C C77 1 0.52512431 0.67505522 0.62285265 1 0.434974 0 0.043473 0.092346 0 3.950234 0
112
+ C C78 1 0.02510033 0.17504472 0.87713501 1 0.435445 0 0.043382 0.092127 0 3.950159 0
113
+ C C79 1 0.47489378 0.32494769 0.37715474 1 0.435374 0 0.043508 0.092331 0 3.950147 0
114
+ C C80 1 0.27148412 0.82523818 0.25066561 1 0.574892 0 0.043934 -0.018758 0 3.963955 0
115
+ C C81 1 0.22850788 0.67477781 0.75065023 1 0.573903 0 0.044098 -0.018708 0 3.963844 0
116
+ C C82 1 0.72848544 0.17477719 0.74933875 1 0.5758 0 0.044207 -0.018514 0 3.963711 0
117
+ C C83 1 0.77148990 0.32523496 0.24934149 1 0.573625 0 0.04405 -0.018798 0 3.963919 0
118
+ C C84 1 0.71121211 0.33955642 0.96575926 1 1.535473 0 0.206199 0.573856 0 4.205497 0
119
+ C C85 1 0.78881080 0.16044655 0.46575725 1 1.535258 0 0.206015 0.573464 0 4.205926 0
120
+ C C86 1 0.28876413 0.66043461 0.03423853 1 1.53556 0 0.206241 0.573833 0 4.205593 0
121
+ C C87 1 0.21120813 0.83954007 0.53423549 1 1.535406 0 0.206014 0.573517 0 4.20572 0
122
+ C C88 1 0.63976008 0.19808292 0.93840450 1 -0.010723 0 -0.021869 -0.050071 0 3.992433 0
123
+ C C89 1 0.86026830 0.30191329 0.43840020 1 -0.010643 0 -0.021843 -0.049785 0 3.992423 0
124
+ C C90 1 0.36022806 0.80191135 0.06159076 1 -0.011159 0 -0.021927 -0.050035 0 3.992409 0
125
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126
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127
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128
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129
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130
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131
+ C C97 1 0.04149932 0.46662953 0.36607420 1 0.013602 0 -0.088998 -0.085725 0 3.993712 0
132
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133
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134
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135
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136
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142
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143
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144
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145
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146
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147
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148
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149
+ C C115 1 0.18959388 0.35361111 0.53391822 1 1.541245 0 0.199021 0.572403 0 4.214836 0
150
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151
+ N N117 1 0.57407090 0.80579929 0.60101301 1 -1.235384 0 -0.337577 -0.253361 0 3.537985 0
152
+ N N118 1 0.07406003 0.30579671 0.89898516 1 -1.235662 0 -0.337534 -0.253086 0 3.537775 0
153
+ N N119 1 0.42593130 0.19420132 0.39898781 1 -1.235563 0 -0.337584 -0.253313 0 3.538021 0
154
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155
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156
+ N N122 1 0.67956494 0.25742514 0.71420349 1 -0.572608 0 -0.214516 -0.071837 0 3.193543 0
157
+ N N123 1 0.82042324 0.24259602 0.21420311 1 -0.570254 0 -0.214294 -0.071353 0 3.193904 0
158
+ O O124 1 0.58197197 0.50932053 0.09408032 1 -1.24017 0 -0.59874 -0.765837 0 2.012291 0
159
+ O O125 1 0.91804244 0.99069649 0.59409337 1 -1.240093 0 -0.598675 -0.76583 0 2.012245 0
160
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161
+ O O127 1 0.08197552 0.00932475 0.40590695 1 -1.240377 0 -0.598663 -0.765613 0 2.012377 0
162
+ O O128 1 0.99103540 0.74908348 0.94244627 1 -1.251093 0 -0.563997 -0.752897 0 2.089729 0
163
+ O O129 1 0.50894816 0.75090435 0.44244216 1 -1.250981 0 -0.564024 -0.752909 0 2.089727 0
164
+ O O130 1 0.00893400 0.25090336 0.05755557 1 -1.250649 0 -0.563949 -0.752718 0 2.089838 0
165
+ O O131 1 0.49106956 0.24910058 0.55755512 1 -1.250911 0 -0.563896 -0.752754 0 2.089959 0
166
+ O O132 1 0.45413472 0.81448500 0.31876839 1 -0.77923 0 -0.266388 -0.348689 0 2.310141 0
167
+ O O133 1 0.04587919 0.68549797 0.81877328 1 -0.779631 0 -0.266424 -0.348709 0 2.309976 0
168
+ O O134 1 0.54581879 0.18549955 0.68122131 1 -0.777742 0 -0.266396 -0.348779 0 2.308545 0
169
+ O O135 1 0.95413554 0.31452016 0.18122097 1 -0.779809 0 -0.266506 -0.348934 0 2.309325 0
170
+ O O136 1 0.67033345 0.43690197 0.94033286 1 -1.167387 0 -0.322455 -0.559456 0 2.305161 0
171
+ O O137 1 0.82966955 0.06308304 0.44033690 1 -1.167573 0 -0.32236 -0.55919 0 2.305213 0
172
+ O O138 1 0.32967023 0.56309357 0.05965533 1 -1.167141 0 -0.322402 -0.559456 0 2.305182 0
173
+ O O139 1 0.17033858 0.93689729 0.55966038 1 -1.166923 0 -0.322335 -0.559229 0 2.305128 0
174
+ O O140 1 0.80885328 0.36234605 0.01306113 1 -1.186663 0 -0.315135 -0.557593 0 2.200098 0
175
+ O O141 1 0.69119232 0.13768719 0.51306880 1 -1.186267 0 -0.315097 -0.557514 0 2.199998 0
176
+ O O142 1 0.19113617 0.63766760 0.98693262 1 -1.186949 0 -0.315183 -0.557528 0 2.200037 0
177
+ O O143 1 0.30884239 0.86231700 0.48693151 1 -1.186871 0 -0.315043 -0.557451 0 2.200107 0
178
+ O O144 1 0.61572476 0.72588055 0.95586570 1 -1.167464 0 -0.328617 -0.572974 0 2.277614 0
179
+ O O145 1 0.88430706 0.77413027 0.45586234 1 -1.167389 0 -0.328575 -0.572832 0 2.277633 0
180
+ O O146 1 0.38428072 0.27411706 0.04413714 1 -1.167525 0 -0.328618 -0.572949 0 2.277496 0
181
+ O O147 1 0.11573451 0.22587505 0.54413646 1 -1.167611 0 -0.328567 -0.572885 0 2.277757 0
182
+ O O148 1 0.81412735 0.89367702 0.99854838 1 -1.198279 0 -0.327711 -0.578652 0 2.189824 0
183
+ O O149 1 0.68591428 0.60635222 0.49854964 1 -1.197914 0 -0.327631 -0.578501 0 2.189944 0
184
+ O O150 1 0.18588698 0.10634620 0.00144537 1 -1.198125 0 -0.327638 -0.57857 0 2.189992 0
185
+ O O151 1 0.31411543 0.39364374 0.50145068 1 -1.198065 0 -0.327612 -0.578513 0 2.189853 0
qmof_database/relaxed_structures/qmof-ad3efe6.cif ADDED
@@ -0,0 +1,353 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH15C18(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.30224550
5
+ _cell_length_b 18.04250254
6
+ _cell_length_c 18.17412492
7
+ _cell_angle_alpha 99.42150086
8
+ _cell_angle_beta 90.00018990
9
+ _cell_angle_gamma 89.99969653
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH15C18(NO2)2
12
+ _chemical_formula_sum 'Cu8 H120 C144 N16 O32'
13
+ _cell_volume 3979.57339214
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.74263392 0.74723457 0.01112501 1 1.029187 0.538579 0.733614 0.732818 0.707052 2.202441 0.54
35
+ Cu Cu1 1 0.25282171 0.75316281 0.01765317 1 1.029964 0.531733 0.736145 0.730948 0.697081 2.202653 0.533
36
+ Cu Cu2 1 0.24261903 0.75276798 0.48887765 1 1.029428 0.53857 0.733639 0.732959 0.707032 2.202248 0.54
37
+ Cu Cu3 1 0.75281451 0.74683975 0.48234841 1 1.030195 0.531704 0.736057 0.730833 0.697043 2.202531 0.533
38
+ Cu Cu4 1 0.25738045 0.25276392 0.98887302 1 1.02941 0.538569 0.733612 0.732918 0.707032 2.202375 0.54
39
+ Cu Cu5 1 0.74717966 0.24683171 0.98234517 1 1.030345 0.531705 0.736053 0.730663 0.697029 2.202519 0.533
40
+ Cu Cu6 1 0.75736283 0.24724230 0.51112272 1 1.02914 0.538565 0.733577 0.732757 0.707042 2.202502 0.54
41
+ Cu Cu7 1 0.24716816 0.25317035 0.51764146 1 1.030104 0.531732 0.736088 0.73079 0.697071 2.202544 0.533
42
+ H H8 1 0.03807249 0.21979115 0.58716892 1 0.113613 0.001794 0.122318 0.093799 0.000758 0.983857 0.001
43
+ H H9 1 0.88481981 0.12802701 0.55534658 1 0.161 0.000628 0.105341 0.125186 7.5e-05 1.069181 0.001
44
+ H H10 1 0.06750630 0.03335657 0.35888327 1 0.093049 0.000953 0.112705 0.124481 0.000509 0.992686 0.0
45
+ H H11 1 0.21492142 0.12452432 0.40225685 1 0.138027 0.001846 0.127305 0.1074 0.0008 0.980063 0.002
46
+ H H12 1 0.79371448 0.05384892 0.43488898 1 0.058208 -0.000232 0.098913 0.10597 -0.000228 0.995632 0.0
47
+ H H13 1 0.85967537 0.98572908 0.47625685 1 0.058453 -0.000207 0.097064 0.102575 -0.000166 1.016029 0.0
48
+ H H14 1 0.95132194 0.93637076 0.35277371 1 0.021777 0.000113 0.088224 0.077812 0.000104 1.007486 0.0
49
+ H H15 1 0.88182674 0.00542694 0.31237836 1 -0.008865 2.1e-05 0.08528 0.073361 1e-06 1.029785 0.0
50
+ H H16 1 0.70224541 0.95151215 0.35501451 1 0.061607 2.7e-05 0.096806 0.099903 2.6e-05 0.983783 0.0
51
+ H H17 1 0.77809288 0.87861907 0.38254645 1 0.029226 -0.000423 0.097735 0.102227 -0.000499 1.005164 0.0
52
+ H H18 1 0.59927797 0.90036385 0.25079788 1 0.104551 0.001126 0.11589 0.128017 0.000607 0.977301 0.001
53
+ H H19 1 0.59272220 0.83350529 0.11914813 1 0.143575 0.00177 0.12042 0.101238 0.000854 1.016806 0.002
54
+ H H20 1 0.93583306 0.83307835 0.25681429 1 0.079239 0.001339 0.112529 0.123816 0.000706 0.983635 0.001
55
+ H H21 1 0.91356554 0.76418762 0.12826163 1 0.173091 0.001766 0.120537 0.106326 0.000835 1.018476 0.001
56
+ H H22 1 0.69427879 0.01814097 0.97309252 1 0.085322 0.000174 0.100986 0.101999 -2e-06 1.04182 0.0
57
+ H H23 1 0.46556304 0.27160429 0.46077308 1 0.140092 0.001458 0.120074 0.096466 0.000583 1.001675 0.001
58
+ H H24 1 0.61562476 0.36682071 0.48176992 1 0.171101 0.000559 0.104104 0.123844 4e-05 1.078555 0.001
59
+ H H25 1 0.40964437 0.49786752 0.64697692 1 0.100685 0.000971 0.112376 0.124216 0.000529 0.988437 0.0
60
+ H H26 1 0.26794941 0.39969566 0.61610637 1 0.140384 0.001679 0.125515 0.105956 0.000708 0.988903 0.002
61
+ H H27 1 0.69374200 0.47035716 0.56134459 1 0.043014 -5.3e-05 0.098549 0.108029 -3.8e-05 0.992556 0.0
62
+ H H28 1 0.60148211 0.54037301 0.54628624 1 0.058915 -0.000289 0.094968 0.097916 -0.000245 1.02434 0.0
63
+ H H29 1 0.64952674 0.49379139 0.69733058 1 0.034442 -4e-06 0.085185 0.075898 -3.5e-05 1.028926 0.0
64
+ H H30 1 0.55095744 0.56109925 0.68324378 1 0.008339 0.000149 0.088473 0.073319 0.000108 1.008958 0.0
65
+ H H31 1 0.79533547 0.57437855 0.65155396 1 0.032099 4.6e-05 0.098213 0.106623 3.4e-05 0.978367 0.0
66
+ H H32 1 0.69568833 0.63965384 0.63553225 1 0.061045 -0.000226 0.100401 0.110015 -0.000248 0.973105 0.0
67
+ H H33 1 0.56086836 0.68215124 0.75776191 1 0.088193 0.001293 0.113772 0.123236 0.000685 0.978685 0.001
68
+ H H34 1 0.57650626 0.73768088 0.89136305 1 0.150719 0.001591 0.121446 0.107198 0.000716 1.01202 0.001
69
+ H H35 1 0.89063125 0.60202142 0.76786938 1 0.088118 0.001095 0.115261 0.125691 0.000585 0.977236 0.001
70
+ H H36 1 0.89211645 0.65994074 0.90281386 1 0.14176 0.001609 0.120376 0.100587 0.000734 1.015399 0.002
71
+ H H37 1 0.80895137 0.47329459 0.02846555 1 0.107058 0.00017 0.100039 0.10137 2.2e-05 1.042202 0.0
72
+ H H38 1 0.53808664 0.28021467 0.91282622 1 0.113731 0.001794 0.122361 0.093856 0.000758 0.983744 0.001
73
+ H H39 1 0.38483466 0.37198211 0.94465114 1 0.161134 0.000628 0.105356 0.125172 7.5e-05 1.069118 0.001
74
+ H H40 1 0.56751689 0.46663323 0.14112779 1 0.093581 0.000953 0.112774 0.124462 0.000509 0.99253 0.0
75
+ H H41 1 0.71493656 0.37546993 0.09774334 1 0.137946 0.001847 0.127304 0.10733 0.000801 0.979991 0.002
76
+ H H42 1 0.29373424 0.44614952 0.06511333 1 0.057923 -0.000233 0.098953 0.105943 -0.000228 0.99557 0.0
77
+ H H43 1 0.35968769 0.51427170 0.02375235 1 0.058487 -0.000207 0.097127 0.102704 -0.000166 1.015957 0.0
78
+ H H44 1 0.45133530 0.56362471 0.14723355 1 0.021712 0.000113 0.088287 0.077879 0.000104 1.007676 0.0
79
+ H H45 1 0.38184835 0.49456101 0.18762428 1 -0.008615 2.1e-05 0.085256 0.073354 1e-06 1.029737 0.0
80
+ H H46 1 0.20225806 0.54847334 0.14499403 1 0.062462 2.7e-05 0.096726 0.099957 2.6e-05 0.983667 0.0
81
+ H H47 1 0.27809996 0.62136903 0.11746114 1 0.029365 -0.000423 0.097748 0.102212 -0.000499 1.00518 0.0
82
+ H H48 1 0.09928423 0.59963017 0.24920329 1 0.104545 0.001126 0.115885 0.128059 0.000607 0.977276 0.001
83
+ H H49 1 0.09272207 0.66649337 0.38085065 1 0.143533 0.001769 0.120412 0.101197 0.000854 1.016828 0.002
84
+ H H50 1 0.43583796 0.66691594 0.24319545 1 0.079384 0.001339 0.112582 0.123924 0.000706 0.983686 0.001
85
+ H H51 1 0.41355915 0.73581375 0.37174230 1 0.173155 0.001766 0.120572 0.106337 0.000835 1.018489 0.001
86
+ H H52 1 0.19427289 0.48185429 0.52689924 1 0.085166 0.000174 0.100984 0.102015 -2e-06 1.041905 0.0
87
+ H H53 1 0.96556684 0.22839825 0.03922550 1 0.14008 0.001459 0.120098 0.096485 0.000584 1.001584 0.001
88
+ H H54 1 0.11562720 0.13317816 0.01823645 1 0.171427 0.000559 0.104119 0.123842 4.1e-05 1.078586 0.001
89
+ H H55 1 0.90965794 0.00213305 0.85302027 1 0.075905 0.000987 0.112379 0.12427 0.000529 0.988352 0.0
90
+ H H56 1 0.76796237 0.10030682 0.88388259 1 0.140776 0.00168 0.125505 0.105994 0.000709 0.988713 0.002
91
+ H H57 1 0.19375378 0.02964638 0.93865267 1 0.042951 -5.3e-05 0.098618 0.108182 -3.8e-05 0.992546 0.0
92
+ H H58 1 0.10149878 0.95962933 0.95372067 1 0.058908 -0.000289 0.094984 0.097995 -0.000245 1.024322 0.0
93
+ H H59 1 0.14953316 0.00620030 0.80266973 1 0.034142 -4e-06 0.085188 0.075907 -3.5e-05 1.029 0.0
94
+ H H60 1 0.05096385 0.93889653 0.81676172 1 0.008054 0.000149 0.088465 0.073279 0.000108 1.008999 0.0
95
+ H H61 1 0.29534050 0.92561705 0.84844988 1 0.03196 4.6e-05 0.098217 0.106614 3.4e-05 0.978291 0.0
96
+ H H62 1 0.19569882 0.86034414 0.86447733 1 0.060983 -0.000226 0.10036 0.11001 -0.000248 0.972911 0.0
97
+ H H63 1 0.06087127 0.81784328 0.74224611 1 0.088572 0.001292 0.113832 0.123343 0.000685 0.978819 0.001
98
+ H H64 1 0.07650164 0.76231413 0.60864566 1 0.150876 0.001591 0.121485 0.107277 0.000716 1.011967 0.001
99
+ H H65 1 0.39063838 0.89796301 0.73213742 1 0.087763 0.001096 0.115207 0.125614 0.000585 0.977265 0.001
100
+ H H66 1 0.39211443 0.84005177 0.59718849 1 0.141458 0.00161 0.120384 0.100549 0.000734 1.015333 0.002
101
+ H H67 1 0.30891782 0.02670975 0.47151374 1 0.106441 0.000171 0.100048 0.101331 2.2e-05 1.042241 0.0
102
+ H H68 1 0.96191425 0.78021191 0.41282781 1 0.11367 0.001793 0.122314 0.093788 0.000757 0.983906 0.001
103
+ H H69 1 0.11517262 0.87197495 0.44464939 1 0.161002 0.000628 0.105356 0.125153 7.5e-05 1.069158 0.001
104
+ H H70 1 0.93249913 0.96663292 0.64112839 1 0.093253 0.000953 0.112793 0.124531 0.000509 0.992532 0.0
105
+ H H71 1 0.78507345 0.87547572 0.59774479 1 0.137857 0.001846 0.12733 0.107375 0.0008 0.980022 0.002
106
+ H H72 1 0.20628201 0.94614558 0.56510991 1 0.058106 -0.000233 0.098915 0.105895 -0.000228 0.995647 0.0
107
+ H H73 1 0.14032031 0.01426677 0.52375112 1 0.058348 -0.000207 0.097104 0.102656 -0.000166 1.016023 0.0
108
+ H H74 1 0.04868105 0.06362060 0.64723336 1 0.022025 0.000113 0.088244 0.07773 0.000104 1.007572 0.0
109
+ H H75 1 0.11817463 0.99455782 0.68762356 1 -0.008903 2.1e-05 0.085257 0.073336 1e-06 1.029728 0.0
110
+ H H76 1 0.29775921 0.04847029 0.64498915 1 0.062177 2.7e-05 0.096709 0.099882 2.6e-05 0.983759 0.0
111
+ H H77 1 0.22191255 0.12136623 0.61745612 1 0.029751 -0.000423 0.097747 0.10227 -0.000498 1.005107 0.0
112
+ H H78 1 0.40072746 0.09963052 0.74920429 1 0.104063 0.001126 0.115866 0.127895 0.000607 0.977409 0.001
113
+ H H79 1 0.40728405 0.16649263 0.88084979 1 0.143411 0.001771 0.120392 0.101162 0.000855 1.016917 0.002
114
+ H H80 1 0.06417887 0.16691389 0.74318415 1 0.0794 0.001338 0.112563 0.123908 0.000706 0.983675 0.001
115
+ H H81 1 0.08644477 0.23580928 0.87173333 1 0.173325 0.001766 0.120465 0.106228 0.000835 1.018438 0.001
116
+ H H82 1 0.30571689 0.98185412 0.02692080 1 0.08516 0.000174 0.101011 0.102081 -2e-06 1.041759 0.0
117
+ H H83 1 0.53441313 0.72840430 0.53921209 1 0.140237 0.001458 0.120101 0.096369 0.000583 1.001761 0.001
118
+ H H84 1 0.38436360 0.63317973 0.51822134 1 0.171332 0.000559 0.104043 0.123732 4.1e-05 1.078629 0.001
119
+ H H85 1 0.59035537 0.50214042 0.35301032 1 0.10061 0.000971 0.112373 0.124185 0.000529 0.988391 0.0
120
+ H H86 1 0.73204139 0.60032002 0.38388571 1 0.140243 0.001681 0.125499 0.106007 0.000708 0.988843 0.002
121
+ H H87 1 0.30625774 0.52964087 0.43865060 1 0.04275 -5.3e-05 0.09854 0.108089 -3.8e-05 0.992633 0.0
122
+ H H88 1 0.39852332 0.45962739 0.45370611 1 0.059076 -0.000289 0.09494 0.097947 -0.000245 1.024351 0.0
123
+ H H89 1 0.35046407 0.50620614 0.30266285 1 0.033996 -4e-06 0.085232 0.075957 -3.5e-05 1.029018 0.0
124
+ H H90 1 0.44903498 0.43890115 0.31674857 1 0.00853 0.000149 0.088539 0.073462 0.000108 1.00895 0.0
125
+ H H91 1 0.20466265 0.42562001 0.34844188 1 0.031989 4.6e-05 0.098177 0.106601 3.4e-05 0.978355 0.0
126
+ H H92 1 0.30430735 0.36034748 0.36446579 1 0.061121 -0.000226 0.100421 0.110018 -0.000248 0.973111 0.0
127
+ H H93 1 0.43912570 0.31784378 0.24223818 1 0.088208 0.001293 0.113794 0.123303 0.000685 0.978617 0.001
128
+ H H94 1 0.42349999 0.26231476 0.10863552 1 0.150826 0.001592 0.121434 0.107163 0.000716 1.012 0.001
129
+ H H95 1 0.10936118 0.39796308 0.23212477 1 0.088193 0.001095 0.115227 0.125668 0.000585 0.977362 0.001
130
+ H H96 1 0.10788654 0.34005398 0.09717901 1 0.14119 0.00161 0.120351 0.100539 0.000735 1.015491 0.002
131
+ H H97 1 0.19108495 0.52670265 0.97150526 1 0.10642 0.000171 0.100035 0.101455 2.2e-05 1.042091 0.0
132
+ H H98 1 0.46192530 0.71978766 0.08717478 1 0.113637 0.001794 0.122363 0.093822 0.000758 0.983859 0.001
133
+ H H99 1 0.61518052 0.62802133 0.05535062 1 0.160963 0.000628 0.105338 0.125095 7.5e-05 1.069171 0.001
134
+ H H100 1 0.43249586 0.53336499 0.85887734 1 0.093085 0.000953 0.112724 0.124496 0.000509 0.992504 0.0
135
+ H H101 1 0.28507700 0.62452838 0.90225961 1 0.137979 0.001846 0.127302 0.107434 0.0008 0.980056 0.002
136
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+ C C239 1 0.44348326 0.57324142 0.91016163 1 0.00321 0.005362 -0.083964 -0.187732 0.003719 3.942702 0.004
274
+ C C240 1 0.36060882 0.62406236 0.93339460 1 0.440617 -0.001031 0.050693 0.097633 -0.001545 3.944788 -0.001
275
+ C C241 1 0.63102001 0.52041096 0.93208694 1 -0.015028 9e-05 -0.159362 -0.203173 -1e-05 3.933224 0.0
276
+ C C242 1 0.62355878 0.47020644 0.85625884 1 0.010075 -4e-06 -0.166992 -0.145071 -2e-05 3.969178 0.0
277
+ C C243 1 0.72286765 0.41851600 0.84269102 1 -0.005538 0.00011 -0.157615 -0.200449 -4.8e-05 3.929143 0.0
278
+ C C244 1 0.73073042 0.37464718 0.76520633 1 -0.000198 -0.003814 0.019841 0.179241 -0.004307 3.932441 -0.003
279
+ C C245 1 0.82836210 0.37221987 0.72524693 1 0.011295 0.006098 -0.079308 -0.174309 0.004211 3.927939 0.005
280
+ C C246 1 0.83366273 0.33393499 0.65257859 1 0.414102 -0.000434 0.0438 0.091891 -0.000972 3.936405 0.0
281
+ C C247 1 0.64265389 0.33469342 0.72927278 1 -0.032701 0.005558 -0.081905 -0.181575 0.00384 3.918709 0.004
282
+ C C248 1 0.65358926 0.29630838 0.65684612 1 0.426887 -0.00065 0.049299 0.103116 -0.001106 3.920426 0.0
283
+ C C249 1 0.84962751 0.37474183 0.46851578 1 1.575069 -0.000539 0.198958 0.559192 -0.000783 4.222413 -0.003
284
+ C C250 1 0.93075314 0.43770327 0.48160483 1 -0.082903 0.011869 -0.013934 -0.045352 0.00825 3.952652 0.009
285
+ C C251 1 0.89161123 0.51091866 0.48471723 1 0.013322 0.003613 -0.085544 -0.130099 0.00238 3.960331 0.002
286
+ C C252 1 0.04109124 0.42648806 0.49649369 1 -0.016726 0.012523 -0.00828 -0.019639 0.008924 3.928981 0.009
287
+ C C253 1 0.09501337 0.35052659 0.48600369 1 1.598088 -0.00059 0.194272 0.573956 -0.000993 4.232114 -0.003
288
+ C C254 1 0.04300767 0.82328978 0.00071165 1 0.402122 -0.00099 0.045632 0.098678 -0.001493 3.947763 -0.001
289
+ C C255 1 0.95979460 0.87561303 0.01389248 1 -0.045817 0.004933 -0.088805 -0.200484 0.003264 3.935219 0.004
290
+ C C256 1 0.97270839 0.94000633 0.06797632 1 -0.004092 -0.003707 0.018032 0.177788 -0.004133 3.917513 -0.002
291
+ C C257 1 0.07252644 0.94859484 0.10555473 1 0.015123 0.005596 -0.08161 -0.181827 0.003895 3.927258 0.005
292
+ C C258 1 0.15285991 0.89422107 0.08896156 1 0.423812 -0.000749 0.048937 0.095745 -0.001175 3.941319 0.0
293
+ C C259 1 0.88304652 0.99733223 0.08161794 1 -0.008412 0.000139 -0.159339 -0.201054 3.1e-05 3.924433 0.0
294
+ C C260 1 0.87112821 0.03602601 0.16231013 1 -0.008915 -0.000159 -0.163149 -0.135499 -0.000201 3.956502 0.0
295
+ C C261 1 0.78397399 0.09773071 0.17117438 1 -0.03617 0.000148 -0.156427 -0.204206 2.5e-05 3.931312 0.0
296
+ C C262 1 0.77537723 0.13588341 0.25077664 1 -0.023673 -0.003638 0.021591 0.184229 -0.004101 3.930742 -0.002
297
+ C C263 1 0.86338711 0.17554137 0.28720598 1 -0.028247 0.005219 -0.081391 -0.183369 0.003587 3.925818 0.004
298
+ C C264 1 0.85590155 0.20685788 0.36201991 1 0.456523 -0.000659 0.048445 0.100769 -0.001055 3.929907 0.0
299
+ C C265 1 0.68120592 0.13129394 0.29302566 1 -0.035705 0.006026 -0.081095 -0.182406 0.004092 3.932015 0.005
300
+ C C266 1 0.67884543 0.16392866 0.36778666 1 0.459468 -0.000433 0.045061 0.091791 -0.000862 3.944384 0.0
301
+ C C267 1 0.65327349 0.11938995 0.55395204 1 1.587493 2.6e-05 0.201965 0.568531 6.4e-05 4.218526 -0.002
302
+ C C268 1 0.56999863 0.05891294 0.53051882 1 -0.039986 0.013293 -0.012331 -0.038447 0.009195 3.938186 0.01
303
+ C C269 1 0.60659321 0.98459342 0.51616405 1 0.027339 0.003639 -0.086066 -0.128172 0.002493 3.959171 0.002
304
+ C C270 1 0.46122408 0.07453338 0.51490466 1 -0.10783 0.013604 -0.011295 -0.031254 0.009546 3.930445 0.01
305
+ C C271 1 0.41086961 0.15106761 0.53726028 1 1.606809 -0.000313 0.19525 0.569089 -0.000479 4.239223 -0.003
306
+ N N272 1 0.13183418 0.17503324 0.49608709 1 -1.227476 0.084613 -0.355189 -0.234317 0.057612 3.647554 0.074
307
+ N N273 1 0.75266631 0.79699383 0.11839661 1 -1.225664 0.08979 -0.348033 -0.237494 0.060968 3.613313 0.079
308
+ N N274 1 0.73492954 0.70059366 0.90218384 1 -1.223958 0.08611 -0.348969 -0.240343 0.058557 3.616494 0.075
309
+ N N275 1 0.36150882 0.33222472 0.53747047 1 -1.235211 0.08276 -0.354245 -0.240909 0.056228 3.649403 0.072
310
+ N N276 1 0.63185251 0.32496476 0.00391089 1 -1.228698 0.08461 -0.355141 -0.23413 0.057608 3.647484 0.074
311
+ N N277 1 0.25266428 0.70300413 0.38160681 1 -1.225536 0.089791 -0.348095 -0.237703 0.06097 3.613372 0.079
312
+ N N278 1 0.23491889 0.79939815 0.59782076 1 -1.223682 0.086107 -0.348893 -0.240242 0.058555 3.616289 0.075
313
+ N N279 1 0.86152327 0.16777734 0.96252139 1 -1.235337 0.082753 -0.354289 -0.24095 0.056223 3.649575 0.072
314
+ N N280 1 0.86814930 0.82497092 0.50391041 1 -1.227974 0.084613 -0.355022 -0.234128 0.05761 3.647251 0.074
315
+ N N281 1 0.24734482 0.20299956 0.88160151 1 -1.226846 0.089795 -0.348083 -0.237657 0.060966 3.613465 0.079
316
+ N N282 1 0.26507589 0.29940033 0.09781330 1 -1.2234 0.086117 -0.348922 -0.240461 0.058562 3.616761 0.075
317
+ N N283 1 0.63847385 0.66779002 0.46251647 1 -1.234783 0.082755 -0.354278 -0.241132 0.056224 3.649491 0.072
318
+ N N284 1 0.36815943 0.67503182 0.99609282 1 -1.227892 0.084616 -0.355303 -0.234587 0.057614 3.647617 0.074
319
+ N N285 1 0.74733709 0.29700143 0.61839868 1 -1.22575 0.089792 -0.347954 -0.237465 0.06097 3.613452 0.079
320
+ N N286 1 0.76507923 0.20060055 0.40218667 1 -1.22333 0.086111 -0.348881 -0.240275 0.058558 3.616439 0.075
321
+ N N287 1 0.13849192 0.83221996 0.03747805 1 -1.23491 0.082758 -0.354288 -0.240936 0.056226 3.649398 0.072
322
+ O O288 1 0.62337327 0.81606136 0.99793818 1 -1.112631 0.114697 -0.327002 -0.551311 0.074259 2.412445 0.103
323
+ O O289 1 0.73779019 0.88234577 0.93576068 1 -1.177045 0.003965 -0.33035 -0.552726 0.002011 2.139371 0.004
324
+ O O290 1 0.39350205 0.81428642 0.92191128 1 -1.162806 0.004938 -0.331961 -0.559525 0.002553 2.085439 0.005
325
+ O O291 1 0.36434258 0.83194737 0.04663306 1 -1.113934 0.121425 -0.338782 -0.559908 0.078608 2.303797 0.109
326
+ O O292 1 0.86194414 0.67882585 0.02264078 1 -1.11922 0.112715 -0.333193 -0.564928 0.07283 2.421624 0.102
327
+ O O293 1 0.76845596 0.60841052 0.09416638 1 -1.173212 0.005137 -0.332407 -0.545364 0.002866 2.109936 0.005
328
+ O O294 1 0.14554151 0.67339041 0.98413555 1 -1.120918 0.116223 -0.343006 -0.573103 0.075427 2.34603 0.105
329
+ O O295 1 0.08134780 0.68456986 0.10259487 1 -1.16767 0.005669 -0.329083 -0.552449 0.003066 2.096602 0.005
330
+ O O296 1 0.12336792 0.68393438 0.50206197 1 -1.112617 0.114711 -0.327028 -0.551472 0.074269 2.412568 0.103
331
+ O O297 1 0.23779053 0.61764861 0.56423562 1 -1.177092 0.003965 -0.330289 -0.552736 0.002011 2.139272 0.004
332
+ O O298 1 0.89352750 0.68572674 0.57811334 1 -1.163773 0.004939 -0.332122 -0.559863 0.002555 2.085245 0.005
333
+ O O299 1 0.86432609 0.66805855 0.45338983 1 -1.113882 0.121428 -0.33892 -0.560147 0.078612 2.304127 0.109
334
+ O O300 1 0.36190834 0.82119336 0.47735941 1 -1.119961 0.112701 -0.33339 -0.565022 0.072819 2.421492 0.102
335
+ O O301 1 0.26843472 0.89159101 0.40580090 1 -1.172961 0.005136 -0.33256 -0.545535 0.002865 2.109673 0.005
336
+ O O302 1 0.64551761 0.82662658 0.51585400 1 -1.120595 0.116218 -0.343074 -0.573245 0.075426 2.34592 0.105
337
+ O O303 1 0.58130795 0.81543005 0.39740192 1 -1.167841 0.005673 -0.329086 -0.552484 0.003069 2.096675 0.005
338
+ O O304 1 0.37662647 0.18392625 0.00206319 1 -1.112638 0.1147 -0.327013 -0.551449 0.074261 2.412609 0.103
339
+ O O305 1 0.26220549 0.11765115 0.06424915 1 -1.177346 0.003963 -0.330284 -0.552748 0.00201 2.139182 0.004
340
+ O O306 1 0.60646599 0.18571686 0.07810972 1 -1.163523 0.004934 -0.332054 -0.559718 0.002551 2.085205 0.005
341
+ O O307 1 0.63567179 0.16804560 0.95339141 1 -1.113679 0.121456 -0.338888 -0.560154 0.078626 2.304195 0.109
342
+ O O308 1 0.13808893 0.32118180 0.97735411 1 -1.119279 0.112709 -0.333216 -0.56483 0.072826 2.421513 0.102
343
+ O O309 1 0.23158117 0.39158190 0.90579741 1 -1.172777 0.005135 -0.332463 -0.545375 0.002865 2.109541 0.005
344
+ O O310 1 0.85447693 0.32662198 0.01583880 1 -1.120182 0.116209 -0.342974 -0.573052 0.075421 2.345952 0.105
345
+ O O311 1 0.91869666 0.31540991 0.89738953 1 -1.167739 0.005674 -0.329242 -0.552637 0.00307 2.09648 0.005
346
+ O O312 1 0.87661068 0.31607985 0.49793863 1 -1.112664 0.114721 -0.327062 -0.551384 0.074272 2.412519 0.103
347
+ O O313 1 0.76219295 0.38235787 0.43574527 1 -1.177705 0.003962 -0.330138 -0.552513 0.002009 2.138789 0.004
348
+ O O314 1 0.10646980 0.31428913 0.42190355 1 -1.163075 0.004935 -0.331973 -0.559627 0.002551 2.085499 0.005
349
+ O O315 1 0.13564683 0.33195465 0.54662323 1 -1.113736 0.12142 -0.338944 -0.560078 0.078603 2.304005 0.109
350
+ O O316 1 0.63804832 0.17883943 0.52264377 1 -1.118973 0.112707 -0.333268 -0.565041 0.072826 2.421605 0.102
351
+ O O317 1 0.73154227 0.10843180 0.59418213 1 -1.173124 0.005136 -0.33254 -0.545503 0.002866 2.109602 0.005
352
+ O O318 1 0.35445856 0.17339697 0.48412422 1 -1.120645 0.116231 -0.342785 -0.572799 0.075432 2.346128 0.105
353
+ O O319 1 0.41862839 0.18459307 0.60258778 1 -1.167758 0.00567 -0.329096 -0.552409 0.003066 2.096561 0.005
qmof_database/relaxed_structures/qmof-af5679f.cif ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH20C24(N9O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.57312147
5
+ _cell_length_b 7.35582519
6
+ _cell_length_c 14.44532746
7
+ _cell_angle_alpha 75.96036988
8
+ _cell_angle_beta 78.66804884
9
+ _cell_angle_gamma 62.96186546
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH20C24(N9O2)2
12
+ _chemical_formula_sum 'Zn1 H20 C24 N18 O4'
13
+ _cell_volume 691.86891615
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 0.99999919 0.99999848 0.00000128 1 0 1.052183 0 2.010884 0 0 0.881008 0 2.486586 0 0 0.92203 0 2.436773 0 0 0.74214 0.852956 0 2.520362 0
49
+ H H1 1 0.87165410 0.39686668 0.46381679 1 0 0.338432 0 0.924579 0 0 0.31829 0 0.987442 0 0 0.327855 0 0.979631 0 0 0.295209 0.311506 0 0.992969 0
50
+ H H2 1 0.12834179 0.60312910 0.53618382 1 0 0.338365 0 0.924673 0 0 0.318227 0 0.987522 0 0 0.327793 0 0.979709 0 0 0.295185 0.311441 0 0.993038 0
51
+ H H3 1 0.08773648 0.16514053 0.49355564 1 0 0.32123 0 0.929517 0 0 0.288608 0 1.022461 0 0 0.29817 0 1.013163 0 0 0.29583 0.281764 0 1.029153 0
52
+ H H4 1 0.91226816 0.83486322 0.50644584 1 0 0.321195 0 0.929568 0 0 0.288562 0 1.022515 0 0 0.298124 0 1.013217 0 0 0.295812 0.281717 0 1.029204 0
53
+ H H5 1 0.30158917 0.68394992 0.87090652 1 0 0.098335 0 0.981884 0 0 0.100832 0 1.050581 0 0 0.103588 0 1.049174 0 0 0.121201 0.098777 0 1.05169 0
54
+ H H6 1 0.69841276 0.31604434 0.12909159 1 0 0.098317 0 0.981917 0 0 0.100781 0 1.050651 0 0 0.103533 0 1.04924 0 0 0.121212 0.09873 0 1.051754 0
55
+ H H7 1 0.40020540 0.66095244 0.69528843 1 0 0.105594 0 0.935005 0 0 0.112356 0 0.996181 0 0 0.115855 0 0.994153 0 0 0.123426 0.109794 0 0.997834 0
56
+ H H8 1 0.59979857 0.33904656 0.30471025 1 0 0.105566 0 0.935017 0 0 0.112327 0 0.996203 0 0 0.115826 0 0.994174 0 0 0.123427 0.109765 0 0.99786 0
57
+ H H9 1 0.84466574 0.26766411 0.80067259 1 0 0.105173 0 0.938477 0 0 0.110307 0 1.004023 0 0 0.113789 0 1.001246 0 0 0.124782 0.107735 0 1.006122 0
58
+ H H10 1 0.15533555 0.73233801 0.19932804 1 0 0.105154 0 0.938506 0 0 0.110319 0 1.004035 0 0 0.113774 0 1.001292 0 0 0.124778 0.107758 0 1.006119 0
59
+ H H11 1 0.58795722 0.62940387 0.54891859 1 0 0.341166 0 0.922548 0 0 0.321118 0 0.985149 0 0 0.330755 0 0.977164 0 0 0.29585 0.31427 0 0.990853 0
60
+ H H12 1 0.41203271 0.37059649 0.45108066 1 0 0.341114 0 0.922578 0 0 0.321066 0 0.985188 0 0 0.330705 0 0.977202 0 0 0.29582 0.314222 0 0.990892 0
61
+ H H13 1 0.37186714 0.86040149 0.51849382 1 0 0.318153 0 0.9338 0 0 0.286139 0 1.026761 0 0 0.295475 0 1.017851 0 0 0.295501 0.279487 0 1.03311 0
62
+ H H14 1 0.62813025 0.13960991 0.48150534 1 0 0.318129 0 0.933776 0 0 0.286107 0 1.026759 0 0 0.295443 0 1.017851 0 0 0.295497 0.279457 0 1.033112 0
63
+ H H15 1 0.63448271 0.78317408 0.21240601 1 0 0.090377 0 0.956291 0 0 0.093832 0 1.026026 0 0 0.097205 0 1.023734 0 0 0.115848 0.09137 0 1.027785 0
64
+ H H16 1 0.36551184 0.21682168 0.78759474 1 0 0.090365 0 0.95627 0 0 0.093845 0 1.025971 0 0 0.097218 0 1.02368 0 0 0.115847 0.091381 0 1.02773 0
65
+ H H17 1 0.15776042 0.35642510 0.14531943 1 0 0.092812 0 0.933589 0 0 0.100816 0 0.994672 0 0 0.10318 0 0.993837 0 0 0.118652 0.099062 0 0.995375 0
66
+ H H18 1 0.84224700 0.64358487 0.85467821 1 0 0.092776 0 0.933529 0 0 0.100751 0 0.994653 0 0 0.103117 0 0.993817 0 0 0.118593 0.098994 0 0.995356 0
67
+ H H19 1 0.04892046 0.36102475 0.32065304 1 0 0.096841 0 0.949156 0 0 0.104569 0 1.011511 0 0 0.107888 0 1.009326 0 0 0.119446 0.102177 0 1.013156 0
68
+ H H20 1 0.95109230 0.63898532 0.67934542 1 0 0.096838 0 0.949064 0 0 0.104565 0 1.011475 0 0 0.107884 0 1.009288 0 0 0.119473 0.10218 0 1.013089 0
69
+ C C21 1 0.77473508 0.71227813 0.03947521 1 0 0.529754 0 3.977047 0 0 0.482231 0 4.27425 0 0 0.509336 0 4.2834 0 0 0.315008 0.463807 0 4.267675 0
70
+ C C22 1 0.22526946 0.28771627 0.96052815 1 0 0.529681 0 3.976984 0 0 0.482163 0 4.274209 0 0 0.509263 0 4.283361 0 0 0.315061 0.463744 0 4.267634 0
71
+ C C23 1 0.46005871 0.73102803 0.03788867 1 0 0.533194 0 3.974264 0 0 0.483066 0 4.270771 0 0 0.510842 0 4.278993 0 0 0.316794 0.464156 0 4.264859 0
72
+ C C24 1 0.53993045 0.26897405 0.96211944 1 0 0.532961 0 3.974409 0 0 0.482838 0 4.270921 0 0 0.510611 0 4.279149 0 0 0.3167 0.463929 0 4.265002 0
73
+ C C25 1 0.22304839 0.81017866 0.81528041 1 0 0.092714 0 3.642534 0 0 0.06091 0 3.896698 0 0 0.064814 0 3.913776 0 0 0.061973 0.058439 0 3.885136 0
74
+ C C26 1 0.77694958 0.18982180 0.18471801 1 0 0.092721 0 3.642463 0 0 0.060926 0 3.896671 0 0 0.064839 0 3.913742 0 0 0.061942 0.058458 0 3.885109 0
75
+ C C27 1 0.27545303 0.79834895 0.71789479 1 0 0.075018 0 3.660408 0 0 0.050589 0 3.921027 0 0 0.051119 0 3.937157 0 0 0.05585 0.050023 0 3.910257 0
76
+ C C28 1 0.72454825 0.20165003 0.28210487 1 0 0.0751 0 3.660296 0 0 0.050674 0 3.920913 0 0 0.051204 0 3.937045 0 0 0.055871 0.050112 0 3.910145 0
77
+ C C29 1 0.02112927 0.11829161 0.67970539 1 0 0.052462 0 3.74627 0 0 0.061158 0 3.994691 0 0 0.057467 0 4.014791 0 0 0.12106 0.063115 0 3.98149 0
78
+ C C30 1 0.97887199 0.88170739 0.32029564 1 0 0.052519 0 3.746212 0 0 0.061184 0 3.994715 0 0 0.057491 0 4.014808 0 0 0.121131 0.063144 0 3.981514 0
79
+ C C31 1 0.96949425 0.13223741 0.77699304 1 0 0.084722 0 3.636168 0 0 0.04504 0 3.885698 0 0 0.049018 0 3.903286 0 0 0.066252 0.042321 0 3.874349 0
80
+ C C32 1 0.03050365 0.86775998 0.22300854 1 0 0.084764 0 3.635997 0 0 0.045059 0 3.885544 0 0 0.049056 0 3.903144 0 0 0.066243 0.042338 0 3.874208 0
81
+ C C33 1 0.89516542 0.29044852 0.60743358 1 0 0.581791 0 3.870545 0 0 0.53115 0 4.16026 0 0 0.560639 0 4.160111 0 0 0.23908 0.511405 0 4.159637 0
82
+ C C34 1 0.10484314 0.70954276 0.39256631 1 0 0.581814 0 3.870336 0 0 0.531151 0 4.160099 0 0 0.560651 0 4.159932 0 0 0.239093 0.511404 0 4.15948 0
83
+ C C35 1 0.44439829 0.91703924 0.33339423 1 0 0.044931 0 3.755486 0 0 0.056453 0 3.995995 0 0 0.053321 0 4.016036 0 0 0.115347 0.058187 0 3.982653 0
84
+ C C36 1 0.55560368 0.08296130 0.66660515 1 0 0.044961 0 3.755449 0 0 0.056487 0 3.995961 0 0 0.053366 0 4.015988 0 0 0.115394 0.058215 0 3.982618 0
85
+ C C37 1 0.50270006 0.91428430 0.23540960 1 0 0.062604 0 3.687514 0 0 0.02977 0 3.944422 0 0 0.032546 0 3.961937 0 0 0.054368 0.027771 0 3.933112 0
86
+ C C38 1 0.49729661 0.08571925 0.76458787 1 0 0.062577 0 3.687371 0 0 0.029735 0 3.94428 0 0 0.032514 0 3.961775 0 0 0.054316 0.027735 0 3.932968 0
87
+ C C39 1 0.24135336 0.22779387 0.19929752 1 0 0.069361 0 3.678515 0 0 0.04694 0 3.935322 0 0 0.04923 0 3.952812 0 0 0.053261 0.045522 0 3.923455 0
88
+ C C40 1 0.75865467 0.77221144 0.80070133 1 0 0.069558 0 3.678354 0 0 0.047197 0 3.935155 0 0 0.049488 0 3.952642 0 0 0.053397 0.045777 0 3.923285 0
89
+ C C41 1 0.18115808 0.23062939 0.29707768 1 0 0.075277 0 3.685014 0 0 0.049696 0 3.943216 0 0 0.051492 0 3.959542 0 0 0.049621 0.048336 0 3.932252 0
90
+ C C42 1 0.81885262 0.76937598 0.70292159 1 0 0.075284 0 3.684776 0 0 0.049643 0 3.943037 0 0 0.05144 0 3.95936 0 0 0.049568 0.048287 0 3.932077 0
91
+ C C43 1 0.56879100 0.74072708 0.40498691 1 0 0.585719 0 3.865627 0 0 0.534954 0 4.154243 0 0 0.56473 0 4.153308 0 0 0.238502 0.514975 0 4.154155 0
92
+ C C44 1 0.43120494 0.25927180 0.59501191 1 0 0.585755 0 3.865768 0 0 0.534962 0 4.154434 0 0 0.564733 0 4.1535 0 0 0.238503 0.514987 0 4.154343 0
93
+ N N45 1 0.07174115 0.97850145 0.84433646 1 0 -0.256965 0 3.239772 0 0 -0.184349 0 3.500004 0 0 -0.199257 0 3.518335 0 0 -0.287423 -0.17423 0 3.487465 0
94
+ N N46 1 0.92825678 0.02149591 0.15566305 1 0 -0.257068 0 3.239601 0 0 -0.184436 0 3.49983 0 0 -0.199343 0 3.518149 0 0 -0.287441 -0.174313 0 3.487295 0
95
+ N N47 1 0.17649786 0.95286363 0.64978073 1 0 -0.270818 0 3.079915 0 0 -0.234954 0 3.339 0 0 -0.240961 0 3.354561 0 0 -0.287609 -0.230506 0 3.328615 0
96
+ N N48 1 0.82350342 0.04713534 0.35021893 1 0 -0.270848 0 3.0799 0 0 -0.234964 0 3.338987 0 0 -0.240973 0 3.354553 0 0 -0.287602 -0.230509 0 3.328596 0
97
+ N N49 1 0.64110545 0.64286556 0.05889576 1 0 -0.465511 0 3.354937 0 0 -0.402459 0 3.617666 0 0 -0.42744 0 3.621507 0 0 -0.303274 -0.385096 0 3.614367 0
98
+ N N50 1 0.35888917 0.35713961 0.94110656 1 0 -0.465346 0 3.354885 0 0 -0.402312 0 3.617614 0 0 -0.427285 0 3.621456 0 0 -0.303247 -0.384953 0 3.614315 0
99
+ N N51 1 0.29261793 0.78786815 0.02529854 1 0 -0.607587 0 2.900941 0 0 -0.559832 0 3.205901 0 0 -0.581807 0 3.207526 0 0 -0.380411 -0.544838 0 3.204697 0
100
+ N N52 1 0.70737925 0.21212456 0.97470371 1 0 -0.607431 0 2.90095 0 0 -0.559666 0 3.205874 0 0 -0.581643 0 3.207508 0 0 -0.380369 -0.544674 0 3.204663 0
101
+ N N53 1 0.95681815 0.28062470 0.51518449 1 0 -0.650498 0 3.131233 0 0 -0.61076 0 3.3776 0 0 -0.63476 0 3.371467 0 0 -0.559927 -0.594175 0 3.381589 0
102
+ N N54 1 0.04318448 0.71937745 0.48481670 1 0 -0.650387 0 3.131096 0 0 -0.610643 0 3.377552 0 0 -0.634646 0 3.371419 0 0 -0.559887 -0.594045 0 3.381522 0
103
+ N N55 1 0.91152600 0.75412108 0.02793712 1 0 -0.606394 0 2.82805 0 0 -0.564192 0 3.125476 0 0 -0.585531 0 3.128234 0 0 -0.384435 -0.549625 0 3.123496 0
104
+ N N56 1 0.08847454 0.24587323 0.97206459 1 0 -0.606405 0 2.828053 0 0 -0.564206 0 3.125478 0 0 -0.585545 0 3.128238 0 0 -0.384487 -0.549633 0 3.123479 0
105
+ N N57 1 0.50334375 0.74531281 0.49734464 1 0 -0.653143 0 3.130821 0 0 -0.613234 0 3.375951 0 0 -0.636968 0 3.369636 0 0 -0.561766 -0.596846 0 3.380064 0
106
+ N N58 1 0.49665286 0.25469082 0.50265697 1 0 -0.653042 0 3.1309 0 0 -0.613111 0 3.376018 0 0 -0.636845 0 3.369708 0 0 -0.561736 -0.596736 0 3.380142 0
107
+ N N59 1 0.28149015 0.07485774 0.36455269 1 0 -0.28099 0 3.090677 0 0 -0.241589 0 3.346318 0 0 -0.248462 0 3.361789 0 0 -0.292523 -0.236535 0 3.335888 0
108
+ N N60 1 0.71851652 0.92514443 0.63544601 1 0 -0.281073 0 3.090572 0 0 -0.24166 0 3.346238 0 0 -0.248536 0 3.361704 0 0 -0.292579 -0.236614 0 3.335815 0
109
+ N N61 1 0.40153451 0.06862717 0.16790718 1 0 -0.247226 0 3.060223 0 0 -0.211764 0 3.328513 0 0 -0.221769 0 3.347716 0 0 -0.293814 -0.20484 0 3.315434 0
110
+ N N62 1 0.59846616 0.93137646 0.83209125 1 0 -0.247292 0 3.06009 0 0 -0.211844 0 3.328374 0 0 -0.221851 0 3.347579 0 0 -0.293803 -0.204926 0 3.315293 0
111
+ O O63 1 0.73711190 0.43187681 0.63715493 1 0 -0.590061 0 1.93832 0 0 -0.542014 0 2.159794 0 0 -0.56531 0 2.154647 0 0 -0.304294 -0.525642 0 2.162651 0
112
+ O O64 1 0.26288528 0.56811589 0.36284732 1 0 -0.590066 0 1.938388 0 0 -0.542018 0 2.159891 0 0 -0.565315 0 2.154733 0 0 -0.304327 -0.525649 0 2.162754 0
113
+ O O65 1 0.72797348 0.60043987 0.37525302 1 0 -0.592581 0 1.936192 0 0 -0.544181 0 2.158005 0 0 -0.567064 0 2.151968 0 0 -0.308445 -0.528158 0 2.161554 0
114
+ O O66 1 0.27201973 0.39955588 0.62474787 1 0 -0.592626 0 1.936197 0 0 -0.54421 0 2.158004 0 0 -0.567107 0 2.152008 0 0 -0.308462 -0.528189 0 2.161546 0
qmof_database/relaxed_structures/qmof-b1b5126.cif ADDED
@@ -0,0 +1,178 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH35C26N2O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.69322528
5
+ _cell_length_b 12.00090104
6
+ _cell_length_c 12.79120000
7
+ _cell_angle_alpha 72.93402280
8
+ _cell_angle_beta 79.75062508
9
+ _cell_angle_gamma 68.83101336
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH35C26N2O
12
+ _chemical_formula_sum 'Na2 H70 C52 N4 O2'
13
+ _cell_volume 1185.73527847
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
+ Na Na0 1 0.43162578 0.89499525 0.59322112 1 0 0.846951 0 0.438345 0 0 0.779852 0 0.611125 0 0 0.79141 0 0.590479 0 0.861207 0 0.579915 0.772344 0 0.624817 0
50
+ Na Na1 1 0.56837655 0.10500618 0.40677531 1 0 0.846941 0 0.438357 0 0 0.779861 0 0.611073 0 0 0.791425 0 0.590441 0 0.861257 0 0.579911 0.772363 0 0.624777 0
51
+ H H2 1 0.14822697 0.72293860 0.66104563 1 0 0.080622 0 1.012588 0 0 0.090524 0 1.083932 0 0 0.092884 0 1.082267 0 0.05718 0 0.094036 0.088889 0 1.085226 0
52
+ H H3 1 0.85177694 0.27706191 0.33895165 1 0 0.080621 0 1.012591 0 0 0.090516 0 1.083946 0 0 0.092874 0 1.082287 0 0.057213 0 0.094049 0.088883 0 1.085241 0
53
+ H H4 1 0.99729656 0.54587932 0.88727243 1 0 0.093441 0 0.950761 0 0 0.106888 0 1.010034 0 0 0.109557 0 1.009657 0 0.047455 0 0.096519 0.104202 0 1.011971 0
54
+ H H5 1 0.00270180 0.45412580 0.11273363 1 0 0.093376 0 0.950627 0 0 0.106802 0 1.009936 0 0 0.109474 0 1.009555 0 0.047561 0 0.096451 0.104114 0 1.011878 0
55
+ H H6 1 0.73143408 0.16423665 0.84177007 1 0 0.08686 0 0.964416 0 0 0.106289 0 1.030859 0 0 0.107504 0 1.030894 0 0.015046 0 0.081709 0.105458 0 1.030845 0
56
+ H H7 1 0.26855626 0.83576017 0.15823065 1 0 0.086814 0 0.964468 0 0 0.106261 0 1.030897 0 0 0.107478 0 1.030923 0 0.01488 0 0.081697 0.105439 0 1.030874 0
57
+ H H8 1 0.64193892 0.05336593 0.92905208 1 0 0.095711 0 0.947689 0 0 0.118036 0 1.006439 0 0 0.119452 0 1.006408 0 0.017221 0 0.084678 0.117227 0 1.006191 0
58
+ H H9 1 0.35805298 0.94662996 0.07094479 1 0 0.095732 0 0.947738 0 0 0.118059 0 1.006486 0 0 0.119469 0 1.006458 0 0.017247 0 0.08467 0.117248 0 1.006239 0
59
+ H H10 1 0.51376181 0.20535949 0.87144638 1 0 0.085146 0 0.975298 0 0 0.107172 0 1.040044 0 0 0.108134 0 1.040678 0 0.017605 0 0.081246 0.106723 0 1.039137 0
60
+ H H11 1 0.48623091 0.79463456 0.12855247 1 0 0.08521 0 0.975269 0 0 0.107172 0 1.040095 0 0 0.108126 0 1.040735 0 0.017613 0 0.081249 0.106723 0 1.039188 0
61
+ H H12 1 0.18190369 0.37725372 0.81484112 1 0 0.098468 0 0.967686 0 0 0.119714 0 1.030879 0 0 0.121228 0 1.030486 0 0.020767 0 0.086512 0.117464 0 1.033667 0
62
+ H H13 1 0.81810286 0.62275140 0.18515926 1 0 0.098474 0 0.967791 0 0 0.119731 0 1.030974 0 0 0.121245 0 1.030583 0 0.020542 0 0.086537 0.117488 0 1.033755 0
63
+ H H14 1 0.12288425 0.36703715 0.69295451 1 0 0.107363 0 0.95745 0 0 0.129347 0 1.020135 0 0 0.130877 0 1.019764 0 0.061889 0 0.093157 0.128231 0 1.020191 0
64
+ H H15 1 0.87711523 0.63297074 0.30704518 1 0 0.107366 0 0.957414 0 0 0.129351 0 1.020114 0 0 0.130886 0 1.019738 0 0.061826 0 0.093137 0.128235 0 1.020172 0
65
+ H H16 1 0.09030631 0.26524516 0.81923327 1 0 0.103911 0 0.948087 0 0 0.126336 0 1.008184 0 0 0.128008 0 1.007369 0 0.01571 0 0.091699 0.125204 0 1.008712 0
66
+ H H17 1 0.90969633 0.73476088 0.18076655 1 0 0.103886 0 0.94814 0 0 0.126327 0 1.008212 0 0 0.128 0 1.007396 0 0.015643 0 0.091677 0.125195 0 1.00874 0
67
+ H H18 1 0.43621621 0.59045721 0.65855223 1 0 0.105415 0 0.952383 0 0 0.125721 0 1.016539 0 0 0.127254 0 1.015616 0 0.04595 0 0.094657 0.124627 0 1.017077 0
68
+ H H19 1 0.56378845 0.40954422 0.34144626 1 0 0.105405 0 0.952358 0 0 0.125716 0 1.016513 0 0 0.127249 0 1.015589 0 0.045956 0 0.094653 0.124622 0 1.017048 0
69
+ H H20 1 0.37024133 0.52496908 0.79312723 1 0 0.108367 0 0.936163 0 0 0.133001 0 0.989751 0 0 0.134309 0 0.989711 0 0.01827 0 0.09128 0.130667 0 0.993074 0
70
+ H H21 1 0.62976257 0.47503143 0.20687005 1 0 0.108371 0 0.936151 0 0 0.132981 0 0.989776 0 0 0.134288 0 0.989737 0 0.018204 0 0.09127 0.130645 0 0.993101 0
71
+ H H22 1 0.51313706 0.42779582 0.71218920 1 0 0.103916 0 0.975341 0 0 0.12556 0 1.037737 0 0 0.126966 0 1.037848 0 0.064877 0 0.089319 0.124371 0 1.037758 0
72
+ H H23 1 0.48686878 0.57220562 0.28780915 1 0 0.103907 0 0.97537 0 0 0.125576 0 1.037733 0 0 0.126983 0 1.037842 0 0.064423 0 0.089362 0.124388 0 1.037753 0
73
+ H H24 1 0.79796629 0.37645733 0.71552151 1 0 0.093961 0 0.96175 0 0 0.107542 0 1.022265 0 0 0.110081 0 1.021951 0 0.044815 0 0.098175 0.105887 0 1.02245 0
74
+ H H25 1 0.20204184 0.62354687 0.28447971 1 0 0.093912 0 0.961789 0 0 0.107475 0 1.02234 0 0 0.110013 0 1.022028 0 0.044745 0 0.098146 0.105819 0 1.022523 0
75
+ H H26 1 0.89780442 0.98353365 0.85099393 1 0 0.084346 0 0.98208 0 0 0.09739 0 1.04521 0 0 0.100304 0 1.042826 0 0.026858 0 0.092881 0.09519 0 1.04729 0
76
+ H H27 1 0.10219059 0.01646316 0.14900544 1 0 0.084329 0 0.982014 0 0 0.097363 0 1.045162 0 0 0.100279 0 1.042774 0 0.036003 0 0.092863 0.095156 0 1.047248 0
77
+ H H28 1 0.57469630 0.18659111 0.58119425 1 0 0.093785 0 0.992535 0 0 0.112413 0 1.059327 0 0 0.115283 0 1.057425 0 0.044991 0 0.087838 0.110102 0 1.061042 0
78
+ H H29 1 0.42530562 0.81341124 0.41880354 1 0 0.093857 0 0.992488 0 0 0.112457 0 1.059298 0 0 0.115327 0 1.057396 0 0.04498 0 0.087846 0.110147 0 1.061013 0
79
+ H H30 1 0.67938917 0.24743837 0.64639140 1 0 0.089475 0 0.974187 0 0 0.111255 0 1.038939 0 0 0.112231 0 1.039301 0 -0.010725 0 0.082608 0.110555 0 1.038592 0
80
+ H H31 1 0.32061168 0.75255845 0.35361117 1 0 0.089488 0 0.974164 0 0 0.111264 0 1.038916 0 0 0.112241 0 1.039279 0 -0.010741 0 0.082599 0.110564 0 1.038571 0
81
+ H H32 1 0.46076254 0.28110849 0.67173537 1 0 0.087022 0 0.966148 0 0 0.112335 0 1.024032 0 0 0.112907 0 1.025051 0 0.008724 0 0.081949 0.112029 0 1.023134 0
82
+ H H33 1 0.53923867 0.71889017 0.32826352 1 0 0.087048 0 0.966123 0 0 0.11236 0 1.023999 0 0 0.112939 0 1.02501 0 0.008704 0 0.08198 0.11206 0 1.023093 0
83
+ H H34 1 0.39926769 0.69597463 0.02268043 1 0 0.068457 0 0.948647 0 0 0.085225 0 1.012455 0 0 0.085144 0 1.013421 0 0.062671 0 0.10305 0.085389 0 1.011381 0
84
+ H H35 1 0.60072727 0.30402495 0.97732209 1 0 0.068454 0 0.948634 0 0 0.08522 0 1.012452 0 0 0.085133 0 1.013417 0 0.062749 0 0.103044 0.085383 0 1.011382 0
85
+ H H36 1 0.35509873 0.57685295 0.99064826 1 0 0.059792 0 0.961509 0 0 0.071776 0 1.031601 0 0 0.071746 0 1.033339 0 0.081114 0 0.09724 0.071415 0 1.030653 0
86
+ H H37 1 0.64489466 0.42314756 0.00935342 1 0 0.059788 0 0.961516 0 0 0.07177 0 1.031612 0 0 0.071726 0 1.033362 0 0.081113 0 0.097238 0.071414 0 1.030661 0
87
+ H H38 1 0.05551021 0.58893916 0.61184405 1 0 0.096987 0 0.969831 0 0 0.120103 0 1.028692 0 0 0.12058 0 1.030483 0 0.019564 0 0.082679 0.119753 0 1.027654 0
88
+ H H39 1 0.94449060 0.41106042 0.38815307 1 0 0.097072 0 0.969853 0 0 0.120148 0 1.028744 0 0 0.120626 0 1.030533 0 0.019516 0 0.0827 0.119796 0 1.027708 0
89
+ H H40 1 0.18184553 0.67041428 0.52050727 1 0 0.09039 0 0.968031 0 0 0.112896 0 1.027459 0 0 0.114012 0 1.027375 0 0.012855 0 0.083213 0.112177 0 1.027571 0
90
+ H H41 1 0.81815568 0.32958438 0.47949005 1 0 0.09041 0 0.967979 0 0 0.112888 0 1.027435 0 0 0.114007 0 1.027348 0 0.012863 0 0.083202 0.11217 0 1.027546 0
91
+ H H42 1 0.06285432 0.60977282 0.46790488 1 0 0.08684 0 0.968465 0 0 0.107044 0 1.034342 0 0 0.108107 0 1.034727 0 0.017135 0 0.080012 0.106257 0 1.034131 0
92
+ H H43 1 0.93714491 0.39022769 0.53209140 1 0 0.086758 0 0.968586 0 0 0.106951 0 1.034468 0 0 0.108015 0 1.034851 0 0.017395 0 0.079986 0.106166 0 1.034254 0
93
+ H H44 1 0.07829689 0.71256145 0.96788128 1 0 0.065688 0 0.94044 0 0 0.082718 0 1.004 0 0 0.083001 0 1.004503 0 0.049215 0 0.103156 0.082377 0 1.003851 0
94
+ H H45 1 0.92169837 0.28744275 0.03211837 1 0 0.065703 0 0.940404 0 0 0.082733 0 1.003951 0 0 0.083018 0 1.004449 0 0.049161 0 0.103177 0.082392 0 1.003801 0
95
+ H H46 1 0.13222823 0.83865322 0.97796174 1 0 0.064701 0 0.91378 0 0 0.082806 0 0.970163 0 0 0.083612 0 0.969287 0 0.015538 0 0.102519 0.08171 0 0.971493 0
96
+ H H47 1 0.86777019 0.16134914 0.02203803 1 0 0.064753 0 0.913737 0 0 0.082853 0 0.970112 0 0 0.083657 0 0.96924 0 0.015563 0 0.102562 0.081758 0 0.971441 0
97
+ H H48 1 0.41581093 0.04066235 0.70846123 1 0 0.090755 0 0.998096 0 0 0.10771 0 1.069001 0 0 0.110578 0 1.067107 0 0.011161 0 0.085646 0.105735 0 1.07007 0
98
+ H H49 1 0.58418327 0.95933631 0.29153539 1 0 0.090855 0 0.998061 0 0 0.107765 0 1.069021 0 0 0.110631 0 1.067132 0 0.011299 0 0.085688 0.105793 0 1.070079 0
99
+ H H50 1 0.34332695 0.12878179 0.80788019 1 0 0.084699 0 0.97608 0 0 0.108489 0 1.037248 0 0 0.109073 0 1.038351 0 0.006642 0 0.079128 0.107782 0 1.037069 0
100
+ H H51 1 0.65666958 0.87121687 0.19211458 1 0 0.084729 0 0.976073 0 0 0.108512 0 1.037253 0 0 0.109102 0 1.038349 0 0.00664 0 0.07913 0.107801 0 1.037077 0
101
+ H H52 1 0.46601149 0.97066858 0.84689358 1 0 0.09025 0 0.972412 0 0 0.110167 0 1.03801 0 0 0.111601 0 1.037961 0 0.032585 0 0.080914 0.108883 0 1.038589 0
102
+ H H53 1 0.53398388 0.02933008 0.15310211 1 0 0.090303 0 0.972383 0 0 0.110231 0 1.037952 0 0 0.111662 0 1.037904 0 0.032398 0 0.080939 0.108946 0 1.038532 0
103
+ H H54 1 0.81736942 0.74950944 0.91947978 1 0 0.107759 0 0.9707 0 0 0.128237 0 1.035427 0 0 0.129135 0 1.036599 0 0.061308 0 0.088599 0.126794 0 1.035438 0
104
+ H H55 1 0.18262762 0.25048276 0.08054016 1 0 0.107745 0 0.970939 0 0 0.12825 0 1.035635 0 0 0.129147 0 1.036809 0 0.061184 0 0.088578 0.126806 0 1.035645 0
105
+ H H56 1 0.70480776 0.67222394 0.02794780 1 0 0.090157 0 0.965636 0 0 0.111157 0 1.032898 0 0 0.112139 0 1.032466 0 0.032242 0 0.084353 0.110622 0 1.032849 0
106
+ H H57 1 0.29519101 0.32775904 0.97206430 1 0 0.090127 0 0.965421 0 0 0.111113 0 1.032751 0 0 0.112093 0 1.032322 0 0.032528 0 0.084303 0.110579 0 1.032701 0
107
+ H H58 1 0.59954604 0.79350779 0.92094344 1 0 0.108979 0 0.975314 0 0 0.126936 0 1.040293 0 0 0.128678 0 1.040003 0 0.046076 0 0.092733 0.125099 0 1.040939 0
108
+ H H59 1 0.40044510 0.20648718 0.07907645 1 0 0.108926 0 0.97547 0 0 0.126954 0 1.040367 0 0 0.128697 0 1.040078 0 0.046014 0 0.092727 0.125116 0 1.041014 0
109
+ H H60 1 0.05305385 0.88267187 0.40337740 1 0 0.101757 0 0.977549 0 0 0.121464 0 1.040498 0 0 0.121712 0 1.043531 0 0.047334 0 0.086544 0.121386 0 1.038177 0
110
+ H H61 1 0.94694655 0.11732864 0.59662108 1 0 0.10176 0 0.977579 0 0 0.121466 0 1.040536 0 0 0.121714 0 1.043571 0 0.047351 0 0.08656 0.121388 0 1.038212 0
111
+ H H62 1 0.94441832 0.82019030 0.34244525 1 0 0.083577 0 0.955501 0 0 0.107293 0 1.017187 0 0 0.107722 0 1.018414 0 -0.0078 0 0.079531 0.106745 0 1.016761 0
112
+ H H63 1 0.05558050 0.17981113 0.65755238 1 0 0.083522 0 0.955542 0 0 0.107261 0 1.017193 0 0 0.107689 0 1.01842 0 -0.007783 0 0.079483 0.106703 0 1.016776 0
113
+ H H64 1 0.71318432 0.70464917 0.61067995 1 0 0.08785 0 0.992892 0 0 0.103385 0 1.066119 0 0 0.103891 0 1.068542 0 0.004652 0 0.084646 0.102808 0 1.064808 0
114
+ H H65 1 0.28681725 0.29535134 0.38931761 1 0 0.08785 0 0.992924 0 0 0.103388 0 1.066149 0 0 0.103892 0 1.068572 0 0.004834 0 0.084638 0.10281 0 1.064837 0
115
+ H H66 1 0.78769816 0.66539228 0.48379284 1 0 0.089918 0 0.960938 0 0 0.114456 0 1.018744 0 0 0.115105 0 1.019553 0 0.011916 0 0.082003 0.113937 0 1.018274 0
116
+ H H67 1 0.21230381 0.33460731 0.51620571 1 0 0.089927 0 0.960934 0 0 0.114469 0 1.018733 0 0 0.115119 0 1.01954 0 0.011935 0 0.082008 0.11395 0 1.018265 0
117
+ H H68 1 0.66091389 0.81821269 0.48275832 1 0 0.078654 0 1.015849 0 0 0.097725 0 1.084127 0 0 0.10025 0 1.08229 0 0.028686 0 0.082531 0.095752 0 1.085672 0
118
+ H H69 1 0.33908768 0.18178782 0.51723924 1 0 0.078672 0 1.015835 0 0 0.097758 0 1.084092 0 0 0.100263 0 1.082273 0 0.028518 0 0.082549 0.095783 0 1.085641 0
119
+ H H70 1 0.83740559 0.94957008 0.39787328 1 0 0.073524 0 0.995308 0 0 0.090561 0 1.070732 0 0 0.092827 0 1.069211 0 -0.011831 0 0.080482 0.088905 0 1.071872 0
120
+ H H71 1 0.16259364 0.05043043 0.60212691 1 0 0.07355 0 0.995301 0 0 0.090558 0 1.070757 0 0 0.092827 0 1.069233 0 -0.011774 0 0.080487 0.088907 0 1.07188 0
121
+ C C72 1 0.62141171 0.52781783 0.77469456 1 0 0.081718 0 3.772846 0 0 0.103238 0 4.017334 0 0 0.10451 0 4.040873 0 -0.048395 0 -0.008128 0.103809 0 3.999783 0
122
+ C C73 1 0.37859178 0.47218360 0.22530643 1 0 0.081594 0 3.773028 0 0 0.103226 0 4.017387 0 0 0.104459 0 4.040981 0 -0.048527 0 -0.008124 0.103797 0 3.999835 0
123
+ C C74 1 0.75706298 0.98856212 0.72538416 1 0 -0.092408 0 3.628478 0 0 -0.071783 0 3.856472 0 0 -0.078199 0 3.882557 0 0.006423 0 -0.029631 -0.068056 0 3.838685 0
124
+ C C75 1 0.24293548 0.01143747 0.27461324 1 0 -0.0924 0 3.628573 0 0 -0.071751 0 3.856578 0 0 -0.07816 0 3.88266 0 0.006379 0 -0.029615 -0.068025 0 3.838787 0
125
+ C C76 1 0.03791185 0.79844305 0.67533315 1 0 -0.19647 0 3.830927 0 0 -0.229138 0 4.090386 0 0 -0.230458 0 4.112337 0 -0.091899 0 -0.109836 -0.227893 0 4.075271 0
126
+ C C77 1 0.96209246 0.20155653 0.32466433 1 0 -0.196473 0 3.831025 0 0 -0.229117 0 4.090455 0 0 -0.230433 0 4.112394 0 -0.092357 0 -0.109841 -0.227885 0 4.075361 0
127
+ C C78 1 0.89198850 0.53939926 0.85667201 1 0 -0.192984 0 3.723754 0 0 -0.221701 0 3.970462 0 0 -0.227173 0 3.99207 0 -0.022061 0 -0.10096 -0.217641 0 3.956213 0
128
+ C C79 1 0.10801342 0.46060310 0.14333203 1 0 -0.192858 0 3.723559 0 0 -0.221535 0 3.970281 0 0 -0.227008 0 3.991892 0 -0.021774 0 -0.100893 -0.217474 0 3.956028 0
129
+ C C80 1 0.33636985 0.76970819 0.77105635 1 0 -0.217212 0 3.253515 0 0 -0.276642 0 3.578865 0 0 -0.257059 0 3.577821 0 0.785402 0 0.018779 -0.28943 0 3.578941 0
130
+ C C81 1 0.66363050 0.23029509 0.22894372 1 0 -0.217212 0 3.253518 0 0 -0.2766 0 3.578896 0 0 -0.257022 0 3.577861 0 0.785068 0 0.018799 -0.289391 0 3.578973 0
131
+ C C82 1 0.75894758 0.93845560 0.63494987 1 0 0.298232 0 3.850217 0 0 0.282724 0 4.103024 0 0 0.296007 0 4.12025 0 0.707972 0 0.076494 0.274834 0 4.090474 0
132
+ C C83 1 0.24105206 0.06154399 0.36504818 1 0 0.298207 0 3.850162 0 0 0.282613 0 4.103104 0 0 0.295889 0 4.120336 0 0.707966 0 0.076439 0.274728 0 4.090544 0
133
+ C C84 1 0.03819074 0.85131619 0.75900886 1 0 0.130539 0 3.883073 0 0 0.121188 0 4.145642 0 0 0.123231 0 4.170641 0 0.307131 0 0.055553 0.119519 0 4.128678 0
134
+ C C85 1 0.96181007 0.14868339 0.24098982 1 0 0.130552 0 3.883121 0 0 0.121232 0 4.14568 0 0 0.123274 0 4.170676 0 0.307352 0 0.055543 0.119562 0 4.128713 0
135
+ C C86 1 0.90317894 0.83793618 0.61333771 1 0 -0.078624 0 3.626364 0 0 -0.056881 0 3.852378 0 0 -0.062336 0 3.877887 0 0.015659 0 -0.025855 -0.053514 0 3.835099 0
136
+ C C87 1 0.09682187 0.16206340 0.38666098 1 0 -0.078621 0 3.626297 0 0 -0.056851 0 3.85237 0 0 -0.062301 0 3.877881 0 0.015945 0 -0.02585 -0.053484 0 3.835089 0
137
+ C C88 1 0.60521492 0.09365454 0.75414989 1 0 0.22755 0 3.565129 0 0 0.26725 0 3.776948 0 0 0.268447 0 3.798232 0 0.084647 0 -0.009356 0.266471 0 3.762666 0
138
+ C C89 1 0.39478395 0.90634413 0.24584615 1 0 0.227438 0 3.565141 0 0 0.267163 0 3.77694 0 0 0.268357 0 3.798223 0 0.084191 0 -0.009444 0.26639 0 3.762643 0
139
+ C C90 1 0.59946063 0.61743871 0.83216650 1 0 0.04696 0 3.732089 0 0 0.030403 0 3.978281 0 0 0.032214 0 4.000752 0 0.389012 0 0.08531 0.028819 0 3.963505 0
140
+ C C91 1 0.40053977 0.38256180 0.16783824 1 0 0.047075 0 3.732131 0 0 0.030498 0 3.978374 0 0 0.032324 0 4.000852 0 0.388935 0 0.08535 0.028915 0 3.963597 0
141
+ C C92 1 0.91414458 0.77456685 0.52218685 1 0 0.229303 0 3.548733 0 0 0.266688 0 3.763174 0 0 0.268578 0 3.781687 0 0.071917 0 -0.008501 0.265768 0 3.749545 0
142
+ C C93 1 0.08585582 0.22543366 0.47781164 1 0 0.229323 0 3.548631 0 0 0.26662 0 3.763213 0 0 0.26851 0 3.781727 0 0.071717 0 -0.008496 0.265692 0 3.749615 0
143
+ C C94 1 0.62581394 0.13039673 0.85499685 1 0 -0.339061 0 3.695088 0 0 -0.418249 0 3.932028 0 0 -0.421257 0 3.943015 0 -0.082889 0 -0.24564 -0.415737 0 3.923529 0
144
+ C C95 1 0.37417914 0.86959916 0.14500145 1 0 -0.339053 0 3.6951 0 0 -0.418192 0 3.932016 0 0 -0.421214 0 3.943059 0 -0.082369 0 -0.245579 -0.41569 0 3.92351 0
145
+ C C96 1 0.08690915 0.36099266 0.78083406 1 0 -0.337789 0 3.745064 0 0 -0.420783 0 3.984208 0 0 -0.423068 0 3.992788 0 -0.064215 0 -0.237241 -0.418556 0 3.978572 0
146
+ C C97 1 0.91309425 0.63901431 0.21916697 1 0 -0.337694 0 3.745166 0 0 -0.420727 0 3.984251 0 0 -0.423018 0 3.992833 0 -0.063902 0 -0.23721 -0.418507 0 3.978612 0
147
+ C C98 1 0.47813457 0.51673934 0.73254294 1 0 -0.321089 0 3.731402 0 0 -0.402164 0 3.964986 0 0 -0.404087 0 3.973974 0 -0.065612 0 -0.239013 -0.400516 0 3.959707 0
148
+ C C99 1 0.52186893 0.48326209 0.26745569 1 0 -0.321074 0 3.731465 0 0 -0.402189 0 3.965038 0 0 -0.404103 0 3.974041 0 -0.065185 0 -0.239065 -0.400543 0 3.959761 0
149
+ C C100 1 0.91780487 0.45081748 0.79920175 1 0 0.147931 0 3.808658 0 0 0.173625 0 4.050047 0 0 0.176127 0 4.074594 0 -0.048537 0 -0.015124 0.172566 0 4.032501 0
150
+ C C101 1 0.08219741 0.54918672 0.20080174 1 0 0.147653 0 3.808635 0 0 0.173401 0 4.049964 0 0 0.175904 0 4.074513 0 -0.048923 0 -0.015197 0.172343 0 4.032416 0
151
+ C C102 1 0.78065341 0.44625781 0.75936156 1 0 -0.196094 0 3.717898 0 0 -0.223321 0 3.960113 0 0 -0.228975 0 3.982052 0 -0.029318 0 -0.100674 -0.219444 0 3.944407 0
152
+ C C103 1 0.21935045 0.55374546 0.24063887 1 0 -0.195921 0 3.717937 0 0 -0.223181 0 3.960102 0 0 -0.228816 0 3.982039 0 -0.028938 0 -0.100605 -0.219303 0 3.944395 0
153
+ C C104 1 0.89660082 0.94407374 0.78465669 1 0 -0.192608 0 3.827299 0 0 -0.223294 0 4.085857 0 0 -0.223795 0 4.106026 0 -0.128953 0 -0.111733 -0.221986 0 4.071931 0
154
+ C C105 1 0.10339805 0.05592492 0.21534092 1 0 -0.192592 0 3.827319 0 0 -0.223281 0 4.085872 0 0 -0.22378 0 4.106036 0 -0.138098 0 -0.111727 -0.221966 0 4.071948 0
155
+ C C106 1 0.73433057 0.62273294 0.87475561 1 0 0.093346 0 3.75499 0 0 0.113711 0 4.00125 0 0 0.115606 0 4.023814 0 -0.03926 0 -0.006085 0.111837 0 3.986398 0
156
+ C C107 1 0.26566826 0.37726849 0.12524906 1 0 0.093352 0 3.755001 0 0 0.113624 0 4.00143 0 0 0.115519 0 4.023994 0 -0.039316 0 -0.006136 0.11175 0 3.98658 0
157
+ C C108 1 0.57840735 0.20943929 0.65727545 1 0 -0.336119 0 3.662693 0 0 -0.416233 0 3.893053 0 0 -0.419388 0 3.902858 0 -0.069441 0 -0.243273 -0.413818 0 3.885948 0
158
+ C C109 1 0.42159229 0.79056030 0.34272260 1 0 -0.33623 0 3.662642 0 0 -0.416319 0 3.89302 0 0 -0.419476 0 3.902817 0 -0.069432 0 -0.243308 -0.41391 0 3.885913 0
159
+ C C110 1 0.93872994 0.86139619 0.41003503 1 0 -0.322503 0 3.662646 0 0 -0.400335 0 3.895021 0 0 -0.404137 0 3.907084 0 -0.042306 0 -0.240787 -0.397589 0 3.886604 0
160
+ C C111 1 0.06127005 0.13860524 0.58996247 1 0 -0.322494 0 3.662642 0 0 -0.400296 0 3.895037 0 0 -0.404099 0 3.907097 0 -0.042351 0 -0.240755 -0.397536 0 3.886625 0
161
+ C C112 1 0.34669173 0.67449224 0.96227130 1 0 -0.012694 0 3.57364 0 0 -0.070912 0 3.82719 0 0 -0.066748 0 3.838264 0 0.20411 0 -0.060552 -0.073713 0 3.819594 0
162
+ C C113 1 0.65330400 0.32550827 0.03773010 1 0 -0.012681 0 3.573693 0 0 -0.07085 0 3.827168 0 0 -0.066689 0 3.838279 0 0.204221 0 -0.060516 -0.073661 0 3.819577 0
163
+ C C114 1 0.06274548 0.65420120 0.53185622 1 0 -0.337018 0 3.674379 0 0 -0.413136 0 3.903932 0 0 -0.415774 0 3.914418 0 -0.073456 0 -0.244557 -0.4111 0 3.89647 0
164
+ C C115 1 0.93725492 0.34579930 0.46813992 1 0 -0.337028 0 3.674431 0 0 -0.413061 0 3.904012 0 0 -0.415699 0 3.914498 0 -0.073664 0 -0.244548 -0.411024 0 3.896545 0
165
+ C C116 1 0.17009543 0.76052241 0.93998238 1 0 -0.001182 0 3.569561 0 0 -0.059949 0 3.824187 0 0 -0.055377 0 3.834274 0 0.281426 0 -0.055781 -0.062915 0 3.817715 0
166
+ C C117 1 0.82990298 0.23947995 0.06001818 1 0 -0.001247 0 3.569507 0 0 -0.059973 0 3.82411 0 0 -0.055398 0 3.834185 0 0.281313 0 -0.05583 -0.062938 0 3.817637 0
167
+ C C118 1 0.44818773 0.05570067 0.78080512 1 0 -0.331128 0 3.662441 0 0 -0.410104 0 3.893446 0 0 -0.413589 0 3.903643 0 -0.064639 0 -0.24296 -0.407335 0 3.886941 0
168
+ C C119 1 0.55180998 0.94429799 0.21918950 1 0 -0.33125 0 3.662489 0 0 -0.410223 0 3.893495 0 0 -0.413706 0 3.903689 0 -0.064512 0 -0.242992 -0.407451 0 3.886999 0
169
+ C C120 1 0.71261314 0.71444586 0.93903696 1 0 -0.321924 0 3.729623 0 0 -0.406474 0 3.971759 0 0 -0.408637 0 3.981042 0 -0.093341 0 -0.239608 -0.403919 0 3.965482 0
170
+ C C121 1 0.28738075 0.28554819 0.06097738 1 0 -0.321796 0 3.729651 0 0 -0.406401 0 3.971739 0 0 -0.408564 0 3.981026 0 -0.093425 0 -0.239475 -0.403843 0 3.965461 0
171
+ C C122 1 0.75848978 0.73940545 0.52580219 1 0 -0.34417 0 3.668864 0 0 -0.422142 0 3.897727 0 0 -0.425247 0 3.907922 0 -0.076393 0 -0.24953 -0.41958 0 3.890679 0
172
+ C C123 1 0.24151061 0.26059506 0.47419551 1 0 -0.344199 0 3.668895 0 0 -0.422173 0 3.897798 0 0 -0.425264 0 3.908014 0 -0.076305 0 -0.249538 -0.419606 0 3.890739 0
173
+ N N124 1 0.43684944 0.69810266 0.85217207 1 0 -0.146772 0 3.591189 0 0 -0.054005 0 3.822519 0 0 -0.07291 0 3.846898 0 -1.208263 0 -0.275233 -0.041455 0 3.805925 0
174
+ N N125 1 0.56314898 0.30189969 0.14782849 1 0 -0.146792 0 3.591282 0 0 -0.054098 0 3.822729 0 0 -0.073006 0 3.847106 0 -1.208289 0 -0.275297 -0.041545 0 3.806136 0
175
+ N N126 1 0.18139337 0.80463242 0.81835514 1 0 -0.132109 0 3.591613 0 0 -0.037055 0 3.816542 0 0 -0.056116 0 3.841731 0 -1.220015 0 -0.26301 -0.024343 0 3.799755 0
176
+ N N127 1 0.81860702 0.19536808 0.18164569 1 0 -0.132128 0 3.591682 0 0 -0.037139 0 3.816659 0 0 -0.056198 0 3.841843 0 -1.219705 0 -0.263014 -0.024424 0 3.799867 0
177
+ O O128 1 0.63248418 0.98232937 0.57446096 1 0 -0.791113 0 2.032389 0 0 -0.724051 0 2.27863 0 0 -0.747681 0 2.272575 0 -1.263606 0 -0.540234 -0.707783 0 2.281546 0
178
+ O O129 1 0.36751973 0.01767114 0.42553319 1 0 -0.791096 0 2.032417 0 0 -0.723976 0 2.278657 0 0 -0.747607 0 2.272609 0 -1.26357 0 -0.540162 -0.707712 0 2.281572 0
qmof_database/relaxed_structures/qmof-b6cbefa.cif ADDED
@@ -0,0 +1,163 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H10C36Br2O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 21.01443072
5
+ _cell_length_b 20.96473709
6
+ _cell_length_c 20.96320525
7
+ _cell_angle_alpha 103.17622228
8
+ _cell_angle_beta 112.64128652
9
+ _cell_angle_gamma 112.63202993
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H10C36Br2O13
12
+ _chemical_formula_sum 'Zn8 H20 C72 Br4 O26'
13
+ _cell_volume 7059.22581963
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 0.57010971 0.27525637 0.70725282 1 1.322105 0 0.681622 0.972691 0 2.350809 0
35
+ Zn Zn1 1 0.56897409 0.86296404 0.29481134 1 1.315715 0 0.675702 0.966554 0 2.356935 0
36
+ Zn Zn2 1 0.56901189 0.29485061 0.86298414 1 1.315669 0 0.67567 0.966427 0 2.356635 0
37
+ Zn Zn3 1 0.43099363 0.70516362 0.13701989 1 1.31581 0 0.675672 0.966455 0 2.356588 0
38
+ Zn Zn4 1 0.43103131 0.13704905 0.70519429 1 1.315606 0 0.67563 0.966335 0 2.357194 0
39
+ Zn Zn5 1 0.42989357 0.72475386 0.29275518 1 1.322157 0 0.681644 0.972741 0 2.350731 0
40
+ Zn Zn6 1 0.42987520 0.29269563 0.72471799 1 1.322248 0 0.681463 0.9724 0 2.351033 0
41
+ Zn Zn7 1 0.57012763 0.70731285 0.27528705 1 1.322171 0 0.681553 0.972553 0 2.350796 0
42
+ H H8 1 0.51752175 0.53341499 0.73113579 1 0.06694 0 0.104149 0.115968 0 0.991111 0
43
+ H H9 1 0.43683322 0.46440648 0.13956983 1 0.072445 0 0.103226 0.104118 0 0.989076 0
44
+ H H10 1 0.43500392 0.13856728 0.46489245 1 0.058534 0 0.103257 0.103909 0 0.988005 0
45
+ H H11 1 0.56500883 0.86144969 0.53508637 1 0.058139 0 0.103215 0.104071 0 0.987888 0
46
+ H H12 1 0.56316466 0.53566250 0.86041444 1 0.072353 0 0.103259 0.104185 0 0.989065 0
47
+ H H13 1 0.32247240 0.45707877 0.81826759 1 0.0608 0 0.107154 0.109269 0 0.985335 0
48
+ H H14 1 0.67753103 0.54288828 0.18175796 1 0.061596 0 0.107242 0.109348 0 0.98542 0
49
+ H H15 1 0.67543853 0.18143670 0.53967944 1 0.043642 0 0.106934 0.108672 0 0.984292 0
50
+ H H16 1 0.48239969 0.46652039 0.26879319 1 0.067358 0 0.104171 0.115972 0 0.991346 0
51
+ H H17 1 0.32458239 0.81857472 0.46036141 1 0.043454 0 0.106887 0.10865 0 0.984324 0
52
+ H H18 1 0.27645642 0.45391464 0.68856489 1 0.082829 0 0.107664 0.118696 0 0.983762 0
53
+ H H19 1 0.72346472 0.54591479 0.31139983 1 0.087215 0 0.107454 0.118363 0 0.98391 0
54
+ H H20 1 0.71952902 0.31012516 0.54061706 1 0.122411 0 0.107498 0.119523 0 0.984724 0
55
+ H H21 1 0.28051717 0.68990299 0.45945975 1 0.122435 0 0.107534 0.119519 0 0.984852 0
56
+ H H22 1 0.47867265 0.26682341 0.46489480 1 0.087941 0 0.103985 0.116066 0 0.989655 0
57
+ H H23 1 0.44727073 0.58164197 0.96472660 1 0.095557 0 0.111336 0.121665 0 0.992677 0
58
+ H H24 1 0.55273313 0.41836651 0.03527646 1 0.095617 0 0.111291 0.121538 0 0.992761 0
59
+ H H25 1 0.55146131 0.03488603 0.41743350 1 0.110273 0 0.11137 0.12154 0 0.992981 0
60
+ H H26 1 0.44854048 0.96512706 0.58256740 1 0.110942 0 0.111374 0.121548 0 0.993031 0
61
+ H H27 1 0.52136401 0.73320968 0.53510978 1 0.08829 0 0.103924 0.115942 0 0.989756 0
62
+ C C28 1 0.49998583 0.14071828 0.85932080 1 1.684797 0 0.236865 0.666481 0 4.250712 0
63
+ C C29 1 0.52486978 0.48336850 0.24948451 1 0.010154 0 -0.099031 -0.132554 0 4.016251 0
64
+ C C30 1 0.49825379 0.61019593 0.11026835 1 1.586077 0 0.231659 0.610783 0 4.160216 0
65
+ C C31 1 0.49821733 0.11027618 0.61013206 1 1.573463 0 0.231409 0.610359 0 4.160646 0
66
+ C C32 1 0.50179025 0.88973805 0.38987324 1 1.573908 0 0.231528 0.610789 0 4.160137 0
67
+ C C33 1 0.50175847 0.38982116 0.88973894 1 1.586495 0 0.231547 0.610806 0 4.160052 0
68
+ C C34 1 0.28020896 0.13988580 0.64002828 1 1.736395 0 0.234224 0.6613 0 4.257899 0
69
+ C C35 1 0.71979433 0.86011981 0.35997820 1 1.73617 0 0.234042 0.66083 0 4.258586 0
70
+ C C36 1 0.71979430 0.35996150 0.86007582 1 1.736046 0 0.234225 0.660904 0 4.257941 0
71
+ C C37 1 0.28020949 0.64004407 0.13992179 1 1.735958 0 0.234217 0.660978 0 4.257737 0
72
+ C C38 1 0.52153333 0.24790656 0.48146155 1 0.020608 0 -0.099372 -0.133656 0 4.011714 0
73
+ C C39 1 0.80702467 0.40363793 0.90393336 1 -0.242127 0 -0.001603 -0.126465 0 3.834466 0
74
+ C C40 1 0.19298189 0.59637168 0.09606861 1 -0.242248 0 -0.001569 -0.12653 0 3.834223 0
75
+ C C41 1 0.19298164 0.09603479 0.59635360 1 -0.243093 0 -0.001676 -0.12675 0 3.834141 0
76
+ C C42 1 0.80702165 0.90397082 0.40365479 1 -0.242836 0 -0.001657 -0.126589 0 3.834049 0
77
+ C C43 1 0.47849615 0.75211736 0.51854773 1 0.017088 0 -0.099316 -0.133561 0 4.01197 0
78
+ C C44 1 0.88136322 0.44075783 0.94085801 1 0.150659 0 -0.004609 0.029897 0 4.250711 0
79
+ C C45 1 0.11863561 0.55925180 0.05913858 1 0.151139 0 -0.004691 0.029726 0 4.250563 0
80
+ C C46 1 0.11863682 0.05912348 0.55923960 1 0.151926 0 -0.004627 0.029889 0 4.250534 0
81
+ C C47 1 0.88136646 0.94088211 0.44076497 1 0.151803 0 -0.004641 0.029837 0 4.250502 0
82
+ C C48 1 0.96261446 0.48132959 0.98133566 1 -0.172961 0 0.00527 0.00315 0 4.183882 0
83
+ C C49 1 0.47505722 0.51655190 0.75045376 1 0.009881 0 -0.098963 -0.132689 0 4.016159 0
84
+ C C50 1 0.03738938 0.51868346 0.01865840 1 0.111163 0 0.005418 0.003591 0 4.184026 0
85
+ C C51 1 0.03738937 0.01865456 0.51867296 1 0.110909 0 0.005275 0.003288 0 4.183971 0
86
+ C C52 1 0.96261186 0.98134642 0.48132739 1 -0.173637 0 0.005347 0.003313 0 4.184074 0
87
+ C C53 1 0.50000963 0.40306105 0.59699056 1 0.172118 0 -0.00512 -0.13308 0 3.836071 0
88
+ C C54 1 0.49999378 0.59694570 0.40301480 1 0.171998 0 -0.005128 -0.133029 0 3.835707 0
89
+ C C55 1 0.50000040 0.44040995 0.55964665 1 -0.180252 0 -0.007056 0.029026 0 4.258317 0
90
+ C C56 1 0.50000135 0.55958640 0.44035239 1 -0.180109 0 -0.007048 0.029018 0 4.258196 0
91
+ C C57 1 0.50016100 0.51758218 0.82284051 1 -0.066648 0 -0.090619 -0.116817 0 3.985426 0
92
+ C C58 1 0.49981243 0.48242346 0.17713248 1 -0.06851 0 -0.090604 -0.116747 0 3.985366 0
93
+ C C59 1 0.49754137 0.17610190 0.48169184 1 -0.031596 0 -0.090731 -0.115873 0 3.984145 0
94
+ C C60 1 0.50001461 0.85929424 0.14068041 1 1.685592 0 0.23664 0.666349 0 4.250752 0
95
+ C C61 1 0.50247629 0.82391743 0.51830563 1 -0.031772 0 -0.090821 -0.116479 0 3.984253 0
96
+ C C62 1 0.44566172 0.49559862 0.84790983 1 0.013662 0 -0.011172 0.066646 0 4.020332 0
97
+ C C63 1 0.55433893 0.50440409 0.15209021 1 0.014265 0 -0.011303 0.06626 0 4.02061 0
98
+ C C64 1 0.55250849 0.15146362 0.50309705 1 -0.020015 0 -0.011171 0.065393 0 4.019889 0
99
+ C C65 1 0.44750610 0.84855114 0.49690871 1 -0.018639 0 -0.011207 0.065831 0 4.019741 0
100
+ C C66 1 0.36556180 0.47436945 0.79958227 1 -0.012077 0 -0.086144 -0.113158 0 3.971943 0
101
+ C C67 1 0.63442076 0.52557858 0.20041949 1 -0.011524 0 -0.08629 -0.113346 0 3.972657 0
102
+ C C68 1 0.63198595 0.19976554 0.52277927 1 0.021723 0 -0.085329 -0.109948 0 3.966795 0
103
+ C C69 1 0.36803907 0.80025043 0.47725274 1 0.0211 0 -0.085172 -0.10999 0 3.966881 0
104
+ C C70 1 0.33926246 0.47219410 0.72659740 1 -0.005761 0 -0.095308 -0.131592 0 4.005115 0
105
+ C C71 1 0.66066872 0.52766815 0.27336855 1 -0.009908 0 -0.095073 -0.13103 0 4.005675 0
106
+ C C72 1 0.65719842 0.27219031 0.52369009 1 -0.060875 0 -0.095388 -0.134606 0 4.007101 0
107
+ C C73 1 0.34283792 0.72783490 0.47635839 1 -0.060931 0 -0.095497 -0.134689 0 4.007104 0
108
+ C C74 1 0.39429125 0.49279582 0.70251294 1 -0.089854 0 -0.016661 0.118664 0 3.983145 0
109
+ C C75 1 0.49999691 0.48122395 0.51879507 1 0.039278 0 0.000906 0.003977 0 4.172788 0
110
+ C C76 1 0.60560763 0.50702782 0.29741706 1 -0.093158 0 -0.016462 0.118618 0 3.983436 0
111
+ C C77 1 0.60166088 0.29574580 0.50335998 1 -0.105671 0 -0.016373 0.120148 0 3.979839 0
112
+ C C78 1 0.39838431 0.70428975 0.49669330 1 -0.101436 0 -0.016363 0.120607 0 3.979346 0
113
+ C C79 1 0.46941107 0.54470377 0.97940930 1 -0.041678 0 -0.075822 -0.134651 0 3.937029 0
114
+ C C80 1 0.53060030 0.45530985 0.02059448 1 -0.041686 0 -0.075818 -0.134407 0 3.9371 0
115
+ C C81 1 0.52989078 0.02038252 0.45478186 1 -0.076114 0 -0.076258 -0.135252 0 3.937361 0
116
+ C C82 1 0.50000362 0.51877298 0.48120076 1 -0.139131 0 0.001076 0.004126 0 4.173026 0
117
+ C C83 1 0.47010992 0.97962769 0.54521845 1 -0.076691 0 -0.0762 -0.135124 0 3.937067 0
118
+ C C84 1 0.49722372 0.55052224 0.05409715 1 -0.037113 0 -0.009038 -0.067309 0 3.931801 0
119
+ C C85 1 0.50279247 0.44949540 0.94591035 1 -0.036712 0 -0.00898 -0.067549 0 3.9322 0
120
+ C C86 1 0.50287570 0.94595722 0.44954618 1 -0.030302 0 -0.008725 -0.066514 0 3.930734 0
121
+ C C87 1 0.49712751 0.05405471 0.55045549 1 -0.029658 0 -0.008786 -0.066625 0 3.930654 0
122
+ C C88 1 0.52792012 0.50461216 0.07562130 1 0.035092 0 0.006951 0.062513 0 3.967723 0
123
+ C C89 1 0.47209671 0.49540665 0.92438862 1 0.034276 0 0.006862 0.062346 0 3.967727 0
124
+ C C90 1 0.47292231 0.92465514 0.49599167 1 0.041226 0 0.006369 0.061577 0 3.967235 0
125
+ C C91 1 0.52708065 0.07535449 0.50400938 1 0.041224 0 0.006459 0.061931 0 3.967166 0
126
+ C C92 1 0.50001220 0.35922422 0.64078976 1 1.636809 0 0.236005 0.66249 0 4.244977 0
127
+ C C93 1 0.49999140 0.64078659 0.35922039 1 1.637526 0 0.235954 0.662507 0 4.245096 0
128
+ C C94 1 0.49999338 0.09693387 0.90311223 1 0.174068 0 -0.002799 -0.130093 0 3.836463 0
129
+ C C95 1 0.50000835 0.90308095 0.09688999 1 0.174192 0 -0.002437 -0.129798 0 3.836699 0
130
+ C C96 1 0.49998716 0.05958497 0.94043489 1 -0.183595 0 -0.00218 0.033956 0 4.249464 0
131
+ C C97 1 0.50001521 0.94043099 0.05956402 1 -0.183535 0 -0.002627 0.033454 0 4.249683 0
132
+ C C98 1 0.49999398 0.01878050 0.98122407 1 0.034386 0 0.005886 0.003184 0 4.180368 0
133
+ C C99 1 0.50000711 0.98122856 0.01877757 1 -0.144251 0 0.006168 0.003737 0 4.180385 0
134
+ Br Br100 1 0.35836375 0.48792243 0.60229829 1 -0.077427 0 0.001266 -0.097102 0 1.430715 0
135
+ Br Br101 1 0.64136595 0.51161221 0.39752140 1 -0.075379 0 0.001119 -0.097281 0 1.431417 0
136
+ Br Br102 1 0.63556948 0.39462032 0.50510080 1 -0.078111 0 -0.000591 -0.100829 0 1.434511 0
137
+ Br Br103 1 0.36450511 0.60544595 0.49502942 1 -0.079141 0 -0.000694 -0.101232 0 1.433818 0
138
+ O O104 1 0.50002402 0.24991533 0.75009391 1 -1.230705 0 -0.570096 -1.038718 0 2.51976 0
139
+ O O105 1 0.45265645 0.78638885 0.10182623 1 -1.153244 0 -0.304 -0.52898 0 2.27254 0
140
+ O O106 1 0.45261787 0.10185724 0.78641368 1 -1.152631 0 -0.303917 -0.528618 0 2.273323 0
141
+ O O107 1 0.54738508 0.89815701 0.21359032 1 -1.152645 0 -0.303908 -0.528671 0 2.273059 0
142
+ O O108 1 0.55029332 0.33691441 0.65260289 1 -1.133558 0 -0.298421 -0.525904 0 2.301887 0
143
+ O O109 1 0.44970880 0.66309468 0.34740583 1 -1.133543 0 -0.29831 -0.52592 0 2.30199 0
144
+ O O110 1 0.44972031 0.34737246 0.66309977 1 -1.133897 0 -0.298329 -0.526326 0 2.303181 0
145
+ O O111 1 0.55028355 0.65264066 0.33691339 1 -1.134698 0 -0.298387 -0.526362 0 2.302969 0
146
+ O O112 1 0.49997990 0.75009604 0.24991268 1 -1.230504 0 -0.570074 -1.038743 0 2.519563 0
147
+ O O113 1 0.44475393 0.08233335 0.62727408 1 -1.16244 0 -0.312958 -0.541539 0 2.326925 0
148
+ O O114 1 0.55525886 0.91767915 0.37273858 1 -1.162755 0 -0.313 -0.541771 0 2.326896 0
149
+ O O115 1 0.55534960 0.37282587 0.91771723 1 -1.163248 0 -0.313122 -0.541688 0 2.32697 0
150
+ O O116 1 0.44465940 0.62718722 0.08229266 1 -1.163335 0 -0.313186 -0.541738 0 2.326837 0
151
+ O O117 1 0.44649885 0.35921039 0.81907857 1 -1.180454 0 -0.305687 -0.540141 0 2.382332 0
152
+ O O118 1 0.55351336 0.64080382 0.18092853 1 -1.180298 0 -0.305832 -0.540322 0 2.38255 0
153
+ O O119 1 0.55340336 0.18093076 0.64060239 1 -1.167811 0 -0.305963 -0.540416 0 2.381906 0
154
+ O O120 1 0.44659907 0.81908347 0.35939520 1 -1.167865 0 -0.306157 -0.540776 0 2.381534 0
155
+ O O121 1 0.31466042 0.10179352 0.65278365 1 -1.151936 0 -0.302451 -0.527402 0 2.273809 0
156
+ O O122 1 0.68534344 0.89821497 0.34722322 1 -1.15166 0 -0.302416 -0.527298 0 2.273921 0
157
+ O O123 1 0.68536228 0.34721188 0.89819642 1 -1.151166 0 -0.302469 -0.52724 0 2.27297 0
158
+ O O124 1 0.31464106 0.65279196 0.10180158 1 -1.15118 0 -0.30255 -0.527351 0 2.272951 0
159
+ O O125 1 0.31371420 0.21231602 0.66130951 1 -1.146036 0 -0.301166 -0.523871 0 2.274813 0
160
+ O O126 1 0.68628869 0.78769073 0.33869279 1 -1.146079 0 -0.30104 -0.52364 0 2.275086 0
161
+ O O127 1 0.68626819 0.33867538 0.78764386 1 -1.146517 0 -0.301182 -0.523839 0 2.275124 0
162
+ O O128 1 0.31373579 0.66133423 0.21235616 1 -1.146462 0 -0.30116 -0.523796 0 2.274943 0
163
+ O O129 1 0.54734219 0.21362599 0.89817480 1 -1.152592 0 -0.304033 -0.528981 0 2.272578 0
qmof_database/relaxed_structures/qmof-ba2dc43.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH15C16NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.59189094
5
+ _cell_length_b 8.13393305
6
+ _cell_length_c 13.56222848
7
+ _cell_angle_alpha 77.92434316
8
+ _cell_angle_beta 75.18502685
9
+ _cell_angle_gamma 63.82379674
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH15C16NO5
12
+ _chemical_formula_sum 'Mn2 H30 C32 N2 O10'
13
+ _cell_volume 722.11634299
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Mn Mn0 1 0.26034105 0.66789670 0.93499433 1 1.189504 4.805912 1.728339 4.687 1.016702 4.736634 2.229611 4.55 1.078805 4.775663 2.15634 4.609 0.599369 0.968179 4.696668 2.283884 4.493
45
+ Mn Mn1 1 0.73965293 0.33211433 0.06500746 1 1.189538 4.805956 1.728346 4.687 1.01675 4.73662 2.229638 4.55 1.078859 4.775651 2.156358 4.609 0.599398 0.968274 4.696658 2.28382 4.493
46
+ H H2 1 0.90050321 0.65931114 0.06544486 1 0.431793 -7.2e-05 0.864975 0.002 0.401732 0.000675 0.92561 0.003 0.412732 0.000304 0.909804 0.002 0.296034 0.393851 0.001032 0.936868 0.003
47
+ H H3 1 0.09949901 0.34068478 0.93455607 1 0.431818 -7.2e-05 0.864939 0.002 0.40175 0.000675 0.925583 0.003 0.412751 0.000303 0.909777 0.002 0.296046 0.393868 0.001032 0.936844 0.003
48
+ H H4 1 0.95230937 0.82237357 0.08256152 1 0.422548 -1.7e-05 0.887503 0.001 0.38972 0.000787 0.954822 0.002 0.401399 0.000421 0.938005 0.002 0.290427 0.381391 0.001138 0.966763 0.002
49
+ H H5 1 0.04768234 0.17763063 0.91743694 1 0.422523 -1.7e-05 0.887553 0.001 0.389684 0.000788 0.954878 0.002 0.401359 0.000421 0.938067 0.002 0.290431 0.381355 0.001138 0.966819 0.002
50
+ H H6 1 0.30643739 0.11499149 0.75155974 1 0.094076 -0.000205 0.98861 0.0 0.103363 -0.000106 1.052952 0.0 0.106583 -0.00017 1.051352 0.0 0.097167 0.100931 -3.4e-05 1.05428 0.0
51
+ H H7 1 0.69356864 0.88499635 0.24843350 1 0.094094 -0.000203 0.988708 0.0 0.103423 -0.000106 1.052981 0.0 0.106647 -0.00017 1.051371 0.0 0.097198 0.100989 -3.4e-05 1.054312 0.0
52
+ H H8 1 0.37229064 0.13651154 0.56035067 1 0.080411 2e-06 0.970261 0.0 0.090628 1.5e-05 1.035363 0.0 0.092808 9e-06 1.035418 0.0 0.092567 0.089114 2.2e-05 1.035322 0.0
53
+ H H9 1 0.62773488 0.86345435 0.43964170 1 0.080348 7e-06 0.970192 0.0 0.090627 1.4e-05 1.035252 0.0 0.092807 1e-05 1.035306 0.0 0.092564 0.089111 2.2e-05 1.035214 0.0
54
+ H H10 1 0.70021884 0.13196092 0.46125203 1 0.082557 -3.9e-05 0.960773 0.0 0.09416 -2e-05 1.021628 0.0 0.096942 -3.2e-05 1.020341 0.0 0.095199 0.092144 -1e-06 1.02263 0.0
55
+ H H11 1 0.29981094 0.86799255 0.53874120 1 0.082482 -3.9e-05 0.960764 0.0 0.094071 -2e-05 1.021634 0.0 0.096859 -3.1e-05 1.020337 0.0 0.095125 0.092047 -1e-06 1.022662 0.0
56
+ H H12 1 0.94816328 0.12342016 0.55365887 1 0.081344 1.3e-05 0.976573 0.0 0.09249 2e-05 1.041917 0.0 0.094584 1.4e-05 1.042029 0.0 0.093595 0.091041 2.9e-05 1.041826 0.0
57
+ H H13 1 0.05185450 0.87655663 0.44633772 1 0.081351 2e-06 0.976601 0.0 0.092487 2e-05 1.041952 0.0 0.094577 1.4e-05 1.042074 0.0 0.093635 0.091038 2.9e-05 1.041863 0.0
58
+ H H14 1 0.84553379 0.23860035 0.80325550 1 0.124901 -0.000437 0.951979 0.0 0.137929 -0.00039 1.01384 0.0 0.139884 -0.000489 1.014298 0.0 0.108554 0.13654 -0.000269 1.013598 0.001
59
+ H H15 1 0.15445718 0.76140245 0.19674397 1 0.124906 -0.000432 0.951958 0.0 0.137941 -0.00039 1.013827 0.0 0.139909 -0.00049 1.014248 0.0 0.108545 0.136552 -0.000269 1.013583 0.001
60
+ H H16 1 0.02961480 0.15878461 0.69552761 1 0.108919 5.7e-05 0.92968 0.0 0.127612 0.000178 0.986529 0.0 0.129432 0.000117 0.985956 0.0 0.104843 0.126431 0.000245 0.986912 0.0
61
+ H H17 1 0.97037982 0.84122509 0.30447277 1 0.108901 5.7e-05 0.929705 0.0 0.127603 0.000178 0.98655 0.0 0.12943 0.000117 0.985971 0.0 0.104826 0.126423 0.000245 0.98693 0.0
62
+ H H18 1 0.42016107 0.04208340 0.90208350 1 0.123647 -8.7e-05 0.935797 0.0 0.137331 0.000181 0.996686 0.001 0.140089 3e-06 0.995351 0.0 0.109575 0.135277 0.000389 0.997797 0.001
63
+ H H19 1 0.57983004 0.95794014 0.09791428 1 0.123605 -8.3e-05 0.935865 0.0 0.137278 0.000181 0.996797 0.001 0.140033 3e-06 0.995474 0.0 0.109556 0.135226 0.000389 0.997903 0.001
64
+ H H20 1 0.67396207 0.98300423 0.90586088 1 0.117914 -0.000321 0.936486 0.0 0.131577 -0.000267 0.996086 0.0 0.133729 -0.00033 0.995074 0.0 0.105272 0.129919 -0.000191 0.997008 0.0
65
+ H H21 1 0.32603552 0.01701113 0.09413400 1 0.117931 -0.000322 0.936492 0.0 0.131615 -0.000267 0.996105 0.0 0.13377 -0.00033 0.995092 0.0 0.1053 0.12996 -0.000191 0.997021 0.0
66
+ H H22 1 0.35422107 0.58595273 0.71347484 1 0.081606 0.000114 0.942526 0.0 0.089785 0.0005 1.00674 0.0 0.092574 0.000335 1.004292 0.0 0.117369 0.087684 0.000663 1.008631 0.001
67
+ H H23 1 0.64577793 0.41404735 0.28652458 1 0.081748 0.000117 0.942522 0.0 0.089868 0.0005 1.006777 0.0 0.092658 0.000335 1.004329 0.0 0.117407 0.087766 0.000663 1.008667 0.001
68
+ H H24 1 0.62058833 0.52812187 0.55876958 1 0.096614 0.000206 0.964124 0.0 0.107624 0.000247 1.024397 0.0 0.110279 0.00018 1.024268 0.0 0.103237 0.105736 0.000326 1.024613 0.0
69
+ H H25 1 0.37941740 0.47187811 0.44123556 1 0.096664 0.000204 0.963928 0.0 0.10763 0.000248 1.024266 0.0 0.110284 0.000179 1.02414 0.0 0.10325 0.105733 0.000326 1.024511 0.0
70
+ H H26 1 0.96848348 0.63589451 0.72616431 1 0.124776 -4.1e-05 0.957636 0.0 0.132907 -3.4e-05 1.019253 0.0 0.13728 -0.000117 1.016469 0.0 0.109747 0.129647 6.2e-05 1.021554 0.0
71
+ H H27 1 0.03151607 0.36410398 0.27384407 1 0.124763 -4.5e-05 0.957765 0.0 0.132926 -3.4e-05 1.019324 0.0 0.137301 -0.000117 1.016539 0.0 0.109747 0.129663 6.2e-05 1.021627 0.0
72
+ H H28 1 0.69153618 0.68074181 0.87374807 1 0.080279 -5.7e-05 0.944052 0.0 0.088142 0.000461 1.009502 0.0 0.090207 0.000245 1.007633 0.0 0.121942 0.086547 0.000669 1.010959 0.001
73
+ H H29 1 0.30845848 0.31925256 0.12625851 1 0.080255 -5.3e-05 0.944106 0.0 0.088112 0.00046 1.009584 0.0 0.090176 0.000245 1.007716 0.0 0.121946 0.086518 0.000669 1.011042 0.001
74
+ H H30 1 0.11825098 0.55412351 0.55476417 1 0.092619 -5e-06 0.947749 0.0 0.106834 3.6e-05 1.005039 0.0 0.109619 2.1e-05 1.003687 0.0 0.10543 0.104773 5.4e-05 1.006208 0.0
75
+ H H31 1 0.88174898 0.44588599 0.44524582 1 0.092502 -2.2e-05 0.947671 0.0 0.106717 3.7e-05 1.004986 0.0 0.109503 2.1e-05 1.003632 0.0 0.105367 0.104654 5.4e-05 1.006156 0.0
76
+ C C32 1 0.76818684 0.11574087 0.70387050 1 0.078021 0.000607 3.724851 0.001 0.092161 0.00087 3.958445 0.001 0.092539 0.000609 3.983037 0.001 -0.010618 0.091829 0.001207 3.941896 0.001
77
+ C C33 1 0.23181686 0.88425787 0.29612843 1 0.078052 0.000603 3.724928 0.001 0.092185 0.000871 3.9585 0.001 0.092563 0.000606 3.983092 0.001 -0.010593 0.091854 0.001207 3.941947 0.001
78
+ C C34 1 0.58634793 0.11062339 0.76019257 1 0.074285 -6.6e-05 3.687209 0.0 0.08902 0.000536 3.923425 0.001 0.088216 0.000229 3.947984 0.0 -0.007425 0.08935 0.000937 3.907027 0.001
79
+ C C35 1 0.41364861 0.88938231 0.23980211 1 0.07423 -7.9e-05 3.687363 0.0 0.08906 0.000535 3.923531 0.001 0.088258 0.000231 3.948094 0.0 -0.007396 0.08939 0.000937 3.907131 0.001
80
+ C C36 1 0.44587545 0.11970645 0.70706901 1 -0.11842 0.000262 3.740788 0.0 -0.139224 0.000398 3.989464 0.0 -0.141514 0.000238 4.01072 0.0 -0.097211 -0.137556 0.000627 3.975146 0.001
81
+ C C37 1 0.55413404 0.88028282 0.29292285 1 -0.118453 0.000271 3.740872 0.0 -0.139305 0.000398 3.989541 0.0 -0.141593 0.000237 4.010793 0.0 -0.097268 -0.137639 0.000627 3.975223 0.001
82
+ C C38 1 0.48382629 0.12922166 0.60026116 1 -0.082283 -0.00019 3.80975 0.0 -0.096602 6e-05 4.063268 0.0 -0.098904 -4.9e-05 4.085776 0.0 -0.103001 -0.094924 0.000172 4.047756 0.0
83
+ C C39 1 0.51619526 0.87074693 0.39973292 1 -0.082261 -0.000215 3.809551 0.0 -0.096634 6e-05 4.063116 0.0 -0.098939 -4.8e-05 4.085623 0.0 -0.103033 -0.094954 0.000172 4.047606 0.0
84
+ C C40 1 0.66706653 0.12690655 0.54476448 1 -0.092561 0.000318 3.824171 0.0 -0.106964 0.000417 4.07785 0.0 -0.108328 0.000279 4.098563 0.0 -0.105853 -0.105886 0.000664 4.063605 0.0
85
+ C C41 1 0.33295376 0.87306477 0.45523018 1 -0.092349 0.00031 3.824107 0.0 -0.106736 0.000418 4.077776 0.0 -0.108097 0.000277 4.098491 0.0 -0.105692 -0.105662 0.000664 4.06353 0.0
86
+ C C42 1 0.80655818 0.12085914 0.59690094 1 -0.133042 -0.000234 3.777262 0.0 -0.151849 6.7e-05 4.024768 0.0 -0.155175 -3.9e-05 4.047102 0.0 -0.100327 -0.149482 0.000156 4.009492 0.0
87
+ C C43 1 0.19345322 0.87912857 0.40309895 1 -0.133142 -0.000184 3.777448 0.0 -0.151951 6.6e-05 4.024981 0.0 -0.155279 -3.7e-05 4.047316 0.0 -0.10041 -0.149583 0.000156 4.009705 0.0
88
+ C C44 1 0.91678067 0.12547333 0.75470314 1 -0.316212 -0.001114 3.714552 -0.001 -0.356557 -7.5e-05 3.949339 0.0 -0.362153 -0.000484 3.95702 0.0 -0.163741 -0.352697 0.000383 3.943954 0.0
89
+ C C45 1 0.08321770 0.87452809 0.24529768 1 -0.316157 -0.001122 3.714509 -0.001 -0.356546 -7.6e-05 3.949284 0.0 -0.362144 -0.000482 3.956966 0.0 -0.163737 -0.352687 0.000383 3.943898 0.0
90
+ C C46 1 0.03312744 0.95333736 0.81990065 1 0.691785 0.002835 3.839474 0.001 0.643143 0.006014 4.13907 0.004 0.6761 0.004759 4.13387 0.003 0.211743 0.620681 0.007137 4.141128 0.004
91
+ C C47 1 0.96686427 0.04666683 0.18009855 1 0.691543 0.002835 3.83974 0.001 0.642969 0.006014 4.139252 0.004 0.675926 0.004758 4.13406 0.003 0.211676 0.620504 0.007137 4.141314 0.004
92
+ C C48 1 0.54181575 0.08870124 0.87648090 1 -0.317876 0.000988 3.66945 0.001 -0.358284 0.001673 3.908064 0.002 -0.364165 0.001012 3.914951 0.001 -0.160706 -0.354113 0.002363 3.903704 0.002
93
+ C C49 1 0.45818048 0.91131409 0.12351492 1 -0.317786 0.000983 3.669614 0.001 -0.358348 0.001674 3.908431 0.002 -0.364241 0.001012 3.91534 0.001 -0.160701 -0.354181 0.002363 3.904072 0.002
94
+ C C50 1 0.47909725 0.26455478 0.92475074 1 0.730513 0.010245 3.801083 0.011 0.67489 0.017008 4.1094 0.016 0.710177 0.013078 4.101386 0.013 0.233144 0.650202 0.021309 4.113966 0.019
95
+ C C51 1 0.52089329 0.73545486 0.07525095 1 0.730489 0.010236 3.801204 0.011 0.674988 0.017008 4.109395 0.016 0.710276 0.013078 4.101384 0.013 0.233182 0.650299 0.021309 4.113967 0.019
96
+ C C52 1 0.49391370 0.59447991 0.71252880 1 0.119659 0.002713 3.726679 0.003 0.089083 0.004438 3.981061 0.004 0.095348 0.003807 4.000541 0.003 0.043223 0.084795 0.005269 3.96795 0.004
97
+ C C53 1 0.50607458 0.40554083 0.28746969 1 0.119443 0.002611 3.726837 0.003 0.08894 0.004439 3.981183 0.004 0.095204 0.003806 4.000663 0.003 0.043166 0.084651 0.005268 3.968074 0.004
98
+ C C54 1 0.64376856 0.56274968 0.62630857 1 -0.157951 -0.001823 3.717446 -0.001 -0.172605 -0.001047 3.960378 0.0 -0.180649 -0.001687 3.983405 -0.001 -0.081695 -0.167441 -0.000534 3.945172 0.0
99
+ C C55 1 0.35622638 0.43726830 0.37369154 1 -0.157894 -0.001668 3.717317 -0.001 -0.172498 -0.001048 3.960203 0.0 -0.18054 -0.001685 3.983233 -0.001 -0.081669 -0.167339 -0.000534 3.944992 0.0
100
+ C C56 1 0.82315700 0.57317987 0.62826166 1 0.126355 0.002238 3.81363 0.002 0.142036 0.003442 4.043198 0.003 0.146557 0.003035 4.06637 0.003 0.005078 0.139054 0.004243 4.027671 0.003
101
+ C C57 1 0.17683960 0.42682846 0.37173860 1 0.126333 0.002155 3.813447 0.002 0.142015 0.003443 4.043012 0.003 0.14653 0.003034 4.066195 0.003 0.005082 0.139034 0.004243 4.027476 0.003
102
+ C C58 1 0.83694701 0.62064119 0.71890011 1 -0.148842 -0.001872 3.657856 -0.001 -0.168575 -0.001028 3.905189 0.0 -0.175912 -0.001813 3.924124 -0.001 -0.07525 -0.164091 -0.000288 3.893147 0.0
103
+ C C59 1 0.16304823 0.37936712 0.28110034 1 -0.1489 -0.001721 3.65809 -0.001 -0.168632 -0.001029 3.905396 0.0 -0.175972 -0.00181 3.924334 -0.001 -0.075235 -0.164148 -0.000288 3.893351 0.0
104
+ C C60 1 0.67976365 0.64917103 0.80217127 1 0.155725 0.003498 3.685142 0.003 0.123797 0.005549 3.945513 0.005 0.132058 0.00472 3.962262 0.004 0.059334 0.118136 0.006618 3.934428 0.006
105
+ C C61 1 0.32022804 0.35083310 0.19783016 1 0.15592 0.003405 3.684897 0.003 0.123959 0.005549 3.945323 0.005 0.132222 0.004717 3.962071 0.004 0.059358 0.118292 0.006617 3.934245 0.006
106
+ C C62 1 0.99286198 0.53235056 0.54358765 1 -0.102281 0.000615 3.727759 0.0 -0.123541 0.001517 3.980859 0.001 -0.125614 0.001078 3.999703 0.001 -0.079441 -0.122294 0.002306 3.968329 0.001
107
+ C C63 1 0.00714321 0.46765349 0.45642004 1 -0.101959 0.000804 3.727564 0.001 -0.123249 0.001515 3.980674 0.001 -0.125319 0.001086 3.999521 0.001 -0.079277 -0.121997 0.002305 3.968139 0.001
108
+ N N64 1 0.51010795 0.63592264 0.80034377 1 -0.356862 0.025375 3.25392 0.012 -0.287822 0.028244 3.532713 0.011 -0.308478 0.025105 3.54963 0.009 -0.321816 -0.273002 0.031309 3.521022 0.013
109
+ N N65 1 0.48987875 0.36409253 0.19965633 1 -0.356954 0.025474 3.253613 0.012 -0.287955 0.028244 3.532447 0.011 -0.308613 0.025108 3.549362 0.009 -0.321868 -0.27314 0.03131 3.520764 0.013
110
+ O O66 1 0.12417395 0.97409655 0.88148450 1 -0.668805 0.026093 2.034916 0.019 -0.596114 0.031983 2.278766 0.024 -0.627204 0.028079 2.267813 0.02 -0.308875 -0.573392 0.035892 2.285536 0.028
111
+ O O67 1 0.87582483 0.02589798 0.11851634 1 -0.66859 0.026092 2.034834 0.019 -0.595977 0.031978 2.278719 0.024 -0.627075 0.028076 2.26777 0.02 -0.30877 -0.573264 0.035888 2.28549 0.028
112
+ O O68 1 0.04687194 0.79571114 0.81237085 1 -0.632644 0.022741 1.948155 0.017 -0.573651 0.029727 2.186165 0.023 -0.60171 0.025681 2.176938 0.019 -0.302508 -0.552694 0.033841 2.191414 0.027
113
+ O O69 1 0.95311295 0.20429290 0.18763299 1 -0.632691 0.022739 1.948403 0.017 -0.573683 0.029733 2.186364 0.023 -0.601745 0.025683 2.177135 0.019 -0.302569 -0.552728 0.033846 2.191609 0.027
114
+ O O70 1 0.60368532 0.27952446 0.96481268 1 -0.658791 0.035775 2.075746 0.019 -0.59257 0.048514 2.36831 0.027 -0.622621 0.042961 2.351267 0.022 -0.303468 -0.570263 0.053853 2.379493 0.031
115
+ O O71 1 0.39630101 0.72048228 0.03519434 1 -0.658872 0.035774 2.075869 0.019 -0.592633 0.048512 2.368302 0.027 -0.622685 0.042957 2.351259 0.022 -0.303487 -0.570322 0.053851 2.37949 0.031
116
+ O O72 1 0.30270014 0.39097177 0.92159481 1 -0.670385 0.033152 2.041975 0.021 -0.590033 0.041834 2.293604 0.026 -0.621315 0.036978 2.278844 0.022 -0.301927 -0.567079 0.046412 2.30314 0.03
117
+ O O73 1 0.69729112 0.60903923 0.07840809 1 -0.670293 0.03316 2.041835 0.021 -0.589995 0.041834 2.293436 0.026 -0.62127 0.036979 2.278665 0.022 -0.301978 -0.567049 0.046413 2.302979 0.03
118
+ O O74 1 0.01170438 0.69695459 0.05811405 1 -0.853018 0.032651 1.886758 0.021 -0.788368 0.040947 2.103028 0.026 -0.814302 0.036251 2.066221 0.022 -0.579036 -0.768422 0.045325 2.128659 0.03
119
+ O O75 1 0.98829264 0.30304684 0.94188622 1 -0.85302 0.03265 1.886754 0.021 -0.788361 0.040946 2.103076 0.026 -0.814292 0.03625 2.06627 0.022 -0.579067 -0.768422 0.045324 2.128708 0.03
qmof_database/relaxed_structures/qmof-bad0c1f.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH8C7NO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.41880777
5
+ _cell_length_b 7.53295735
6
+ _cell_length_c 14.68431774
7
+ _cell_angle_alpha 89.99998870
8
+ _cell_angle_beta 97.20041167
9
+ _cell_angle_gamma 89.99990131
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH8C7NO3
12
+ _chemical_formula_sum 'K4 H32 C28 N4 O12'
13
+ _cell_volume 814.16961525
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.56844565 0.24497890 0.51892747 1 0 0.927139 0 0.504783 0 0 0.88172 0 0.696816 0 0 0.896766 0 0.672949 0 0 0.826408 0.870395 0 0.713934 0
49
+ K K1 1 0.06843235 0.25504310 0.51892808 1 0 0.927129 0 0.504773 0 0 0.881706 0 0.696808 0 0 0.896741 0 0.672955 0 0 0.82639 0.870386 0 0.713919 0
50
+ K K2 1 0.43155229 0.75504430 0.48107095 1 0 0.92716 0 0.504739 0 0 0.88175 0 0.696758 0 0 0.896744 0 0.672969 0 0 0.826398 0.870416 0 0.713884 0
51
+ K K3 1 0.93156289 0.74496285 0.48107223 1 0 0.927133 0 0.504784 0 0 0.881728 0 0.6968 0 0 0.896762 0 0.67294 0 0 0.826407 0.870397 0 0.713923 0
52
+ H H4 1 0.56718035 0.75101517 0.75507524 1 0 0.096316 0 0.975738 0 0 0.10389 0 1.040717 0 0 0.106824 0 1.038746 0 0 0.102183 0.101711 0 1.042255 0
53
+ H H5 1 0.06719558 0.74899381 0.75507557 1 0 0.096318 0 0.975786 0 0 0.103881 0 1.040756 0 0 0.106815 0 1.038785 0 0 0.102207 0.101703 0 1.042293 0
54
+ H H6 1 0.43280809 0.24898414 0.24492396 1 0 0.096327 0 0.975781 0 0 0.103907 0 1.040737 0 0 0.106842 0 1.038765 0 0 0.102202 0.101729 0 1.042275 0
55
+ H H7 1 0.93281188 0.25101214 0.24492345 1 0 0.096288 0 0.975763 0 0 0.103874 0 1.040722 0 0 0.106808 0 1.038751 0 0 0.102177 0.101697 0 1.04226 0
56
+ H H8 1 0.93899327 0.20153076 0.93809112 1 0 0.096812 0 0.972509 0 0 0.10857 0 1.034718 0 0 0.11105 0 1.034873 0 0 0.097481 0.106712 0 1.034875 0
57
+ H H9 1 0.43899077 0.29847186 0.93809375 1 0 0.09682 0 0.972505 0 0 0.108582 0 1.034722 0 0 0.111048 0 1.034883 0 0 0.09752 0.106724 0 1.03488 0
58
+ H H10 1 0.06100739 0.79846191 0.06190816 1 0 0.096819 0 0.972535 0 0 0.108561 0 1.034757 0 0 0.111042 0 1.034911 0 0 0.097488 0.106705 0 1.03491 0
59
+ H H11 1 0.56100719 0.70152745 0.06190809 1 0 0.096818 0 0.972555 0 0 0.108585 0 1.034768 0 0 0.111043 0 1.034948 0 0 0.097514 0.106729 0 1.034923 0
60
+ H H12 1 0.78687244 0.56010194 0.63860295 1 0 0.425765 0 0.879055 0 0 0.396895 0 0.940536 0 0 0.407162 0 0.925512 0 0 0.289752 0.389647 0 0.951124 0
61
+ H H13 1 0.28686832 0.93990539 0.63860615 1 0 0.425831 0 0.878938 0 0 0.396968 0 0.940419 0 0 0.407235 0 0.925395 0 0 0.289806 0.389722 0 0.951006 0
62
+ H H14 1 0.21313231 0.43990002 0.36139726 1 0 0.425766 0 0.87902 0 0 0.3969 0 0.940495 0 0 0.407166 0 0.925472 0 0 0.289759 0.389653 0 0.951083 0
63
+ H H15 1 0.71313506 0.06009525 0.36139398 1 0 0.425817 0 0.878951 0 0 0.396947 0 0.940446 0 0 0.407213 0 0.925424 0 0 0.289783 0.3897 0 0.951035 0
64
+ H H16 1 0.52098898 0.79824762 0.91784658 1 0 0.087212 0 0.978944 0 0 0.096685 0 1.044542 0 0 0.098786 0 1.045627 0 0 0.093037 0.095178 0 1.043936 0
65
+ H H17 1 0.02099886 0.70176535 0.91784590 1 0 0.087228 0 0.978888 0 0 0.0967 0 1.04449 0 0 0.0988 0 1.045576 0 0 0.093056 0.095195 0 1.043877 0
66
+ H H18 1 0.47900218 0.20175567 0.08215416 1 0 0.087256 0 0.978841 0 0 0.096727 0 1.044445 0 0 0.098828 0 1.045529 0 0 0.093048 0.095221 0 1.043836 0
67
+ H H19 1 0.97900452 0.29824059 0.08215287 1 0 0.087213 0 0.979024 0 0 0.096687 0 1.044616 0 0 0.098788 0 1.045703 0 0 0.09304 0.095183 0 1.044002 0
68
+ H H20 1 0.71465936 0.02612858 0.01108360 1 0 0.083673 0 0.955157 0 0 0.09565 0 1.016272 0 0 0.098213 0 1.014983 0 0 0.097169 0.093794 0 1.017172 0
69
+ H H21 1 0.21466332 0.47388011 0.01108526 1 0 0.083707 0 0.95514 0 0 0.095682 0 1.016251 0 0 0.098242 0 1.01497 0 0 0.097182 0.093825 0 1.017153 0
70
+ H H22 1 0.28533859 0.97386940 0.98891551 1 0 0.083689 0 0.955115 0 0 0.095661 0 1.016235 0 0 0.098234 0 1.014934 0 0 0.097148 0.093804 0 1.01714 0
71
+ H H23 1 0.78533599 0.52612451 0.98891530 1 0 0.083671 0 0.955092 0 0 0.095637 0 1.016224 0 0 0.098202 0 1.014937 0 0 0.097177 0.093783 0 1.01712 0
72
+ H H24 1 0.03715371 0.13856824 0.70659905 1 0 0.313732 0 0.927123 0 0 0.299187 0 0.987877 0 0 0.306731 0 0.981215 0 0 0.300024 0.293749 0 0.99274 0
73
+ H H25 1 0.53715595 0.36142585 0.70660183 1 0 0.313694 0 0.927162 0 0 0.299142 0 0.987919 0 0 0.306686 0 0.981263 0 0 0.300036 0.293694 0 0.992793 0
74
+ H H26 1 0.96284288 0.86142708 0.29339998 1 0 0.31375 0 0.927089 0 0 0.299206 0 0.987824 0 0 0.30675 0 0.981169 0 0 0.300042 0.293759 0 0.992699 0
75
+ H H27 1 0.46284881 0.63857080 0.29340110 1 0 0.313688 0 0.927139 0 0 0.299137 0 0.98791 0 0 0.306684 0 0.981246 0 0 0.30003 0.293699 0 0.992773 0
76
+ H H28 1 0.10116951 0.24183040 0.81073544 1 0 0.293026 0 0.941724 0 0 0.280929 0 1.003206 0 0 0.28507 0 1.002432 0 0 0.289465 0.27797 0 1.00379 0
77
+ H H29 1 0.60117464 0.25817018 0.81073569 1 0 0.293031 0 0.941806 0 0 0.280946 0 1.00327 0 0 0.285089 0 1.002493 0 0 0.289473 0.277987 0 1.003855 0
78
+ H H30 1 0.89882844 0.75816359 0.18926504 1 0 0.292992 0 0.941754 0 0 0.280898 0 1.003233 0 0 0.28504 0 1.002457 0 0 0.289439 0.277939 0 1.003816 0
79
+ H H31 1 0.39882603 0.74182780 0.18926564 1 0 0.292979 0 0.941763 0 0 0.280877 0 1.003253 0 0 0.285019 0 1.002478 0 0 0.289461 0.277918 0 1.003836 0
80
+ H H32 1 0.87981429 0.38523428 0.68622420 1 0 0.395065 0 0.908159 0 0 0.365133 0 0.976418 0 0 0.374137 0 0.963469 0 0 0.285453 0.358789 0 0.985519 0
81
+ H H33 1 0.37981485 0.11476323 0.68622976 1 0 0.395054 0 0.908197 0 0 0.365142 0 0.976404 0 0 0.374146 0 0.963453 0 0 0.285467 0.3588 0 0.985504 0
82
+ H H34 1 0.12018774 0.61476503 0.31377652 1 0 0.395052 0 0.908206 0 0 0.365131 0 0.976421 0 0 0.374136 0 0.963471 0 0 0.285443 0.358787 0 0.985523 0
83
+ H H35 1 0.62018988 0.88523607 0.31376840 1 0 0.395037 0 0.908224 0 0 0.365119 0 0.976441 0 0 0.374123 0 0.963492 0 0 0.28543 0.358778 0 0.98554 0
84
+ C C36 1 0.77199896 0.94878859 0.75313046 1 0 -0.193099 0 3.707372 0 0 -0.169714 0 3.93804 0 0 -0.181592 0 3.958688 0 0 -0.030346 -0.162067 0 3.924232 0
85
+ C C37 1 0.27199690 0.55121208 0.75313178 1 0 -0.193152 0 3.70756 0 0 -0.169779 0 3.938203 0 0 -0.181652 0 3.958841 0 0 -0.030383 -0.162132 0 3.924398 0
86
+ C C38 1 0.22799899 0.05120674 0.24686865 1 0 -0.192982 0 3.70722 0 0 -0.169646 0 3.937947 0 0 -0.181522 0 3.958594 0 0 -0.030359 -0.161999 0 3.924137 0
87
+ C C39 1 0.72800378 0.44878855 0.24686886 1 0 -0.193093 0 3.707448 0 0 -0.169761 0 3.938134 0 0 -0.181636 0 3.958775 0 0 -0.030378 -0.162116 0 3.924326 0
88
+ C C40 1 0.78338775 0.91383685 0.65322171 1 0 0.659639 0 3.958369 0 0 0.611438 0 4.258936 0 0 0.645655 0 4.248817 0 0 0.18039 0.588215 0 4.265189 0
89
+ C C41 1 0.28339242 0.58615986 0.65322277 1 0 0.659652 0 3.958222 0 0 0.611474 0 4.258753 0 0 0.645694 0 4.24863 0 0 0.180453 0.588251 0 4.265004 0
90
+ C C42 1 0.21661155 0.08615847 0.34677680 1 0 0.659615 0 3.958316 0 0 0.611413 0 4.25889 0 0 0.645631 0 4.248768 0 0 0.18042 0.588191 0 4.265141 0
91
+ C C43 1 0.71660961 0.41383945 0.34677796 1 0 0.659639 0 3.958314 0 0 0.611457 0 4.258861 0 0 0.645674 0 4.248746 0 0 0.180422 0.588234 0 4.26511 0
92
+ C C44 1 0.64705738 0.84983684 0.79637477 1 0 -0.04387 0 3.76446 0 0 -0.066668 0 4.011389 0 0 -0.062139 0 4.029486 0 0 -0.086285 -0.069328 0 3.999033 0
93
+ C C45 1 0.14706328 0.65016668 0.79637385 1 0 -0.043904 0 3.764647 0 0 -0.066677 0 4.011561 0 0 -0.062147 0 4.029655 0 0 -0.086284 -0.06934 0 3.999208 0
94
+ C C46 1 0.35293650 0.15016247 0.20362545 1 0 -0.044004 0 3.764534 0 0 -0.066778 0 4.01146 0 0 -0.062247 0 4.029549 0 0 -0.086335 -0.069438 0 3.999103 0
95
+ C C47 1 0.85293738 0.34983263 0.20362475 1 0 -0.043848 0 3.764565 0 0 -0.066638 0 4.011492 0 0 -0.062109 0 4.029587 0 0 -0.086246 -0.069299 0 3.999138 0
96
+ C C48 1 0.87867828 0.07938226 0.80495981 1 0 0.30099 0 3.807831 0 0 0.291576 0 4.048665 0 0 0.304008 0 4.067083 0 0 0.103065 0.283285 0 4.035958 0
97
+ C C49 1 0.37868099 0.42062317 0.80496275 1 0 0.301098 0 3.807595 0 0 0.291693 0 4.048418 0 0 0.304124 0 4.066831 0 0 0.103136 0.283401 0 4.03571 0
98
+ C C50 1 0.12131968 0.92061173 0.19503998 1 0 0.301101 0 3.807696 0 0 0.291703 0 4.048529 0 0 0.304137 0 4.066941 0 0 0.103152 0.28341 0 4.035823 0
99
+ C C51 1 0.62132105 0.57937747 0.19503866 1 0 0.301028 0 3.80772 0 0 0.291665 0 4.048515 0 0 0.304097 0 4.066927 0 0 0.103123 0.283372 0 4.035811 0
100
+ C C52 1 0.85524165 0.10295202 0.89817545 1 0 -0.22038 0 3.755316 0 0 -0.23242 0 4.001458 0 0 -0.240088 0 4.021457 0 0 -0.11319 -0.227401 0 3.988025 0
101
+ C C53 1 0.35523896 0.39705341 0.89817669 1 0 -0.220403 0 3.755192 0 0 -0.232464 0 4.001352 0 0 -0.240112 0 4.021361 0 0 -0.113217 -0.227441 0 3.987912 0
102
+ C C54 1 0.14476038 0.89704197 0.10182392 1 0 -0.220445 0 3.755312 0 0 -0.232476 0 4.001463 0 0 -0.240145 0 4.021463 0 0 -0.113223 -0.227457 0 3.98803 0
103
+ C C55 1 0.64476036 0.60294856 0.10182454 1 0 -0.220427 0 3.755392 0 0 -0.232503 0 4.001543 0 0 -0.240154 0 4.021553 0 0 -0.113213 -0.227486 0 3.98811 0
104
+ C C56 1 0.72890165 0.00358477 0.93889027 1 0 -0.048609 0 3.819659 0 0 -0.065198 0 4.073725 0 0 -0.061976 0 4.092634 0 0 -0.095633 -0.06691 0 4.060607 0
105
+ C C57 1 0.22890285 0.49642483 0.93889038 1 0 -0.048694 0 3.819689 0 0 -0.065273 0 4.073758 0 0 -0.062046 0 4.092648 0 0 -0.09569 -0.066986 0 4.060643 0
106
+ C C58 1 0.27110038 0.99640922 0.06111046 1 0 -0.048608 0 3.819728 0 0 -0.065192 0 4.073795 0 0 -0.061982 0 4.092712 0 0 -0.09562 -0.066906 0 4.060677 0
107
+ C C59 1 0.77109647 0.50357978 0.06111017 1 0 -0.048575 0 3.819612 0 0 -0.065147 0 4.073685 0 0 -0.061925 0 4.092581 0 0 -0.095678 -0.066859 0 4.060569 0
108
+ C C60 1 0.62215500 0.87619170 0.88769892 1 0 -0.13113 0 3.812526 0 0 -0.146405 0 4.071134 0 0 -0.153055 0 4.093868 0 0 -0.116669 -0.142128 0 4.055664 0
109
+ C C61 1 0.12215823 0.62381448 0.88769920 1 0 -0.131066 0 3.812344 0 0 -0.146343 0 4.07095 0 0 -0.152992 0 4.093684 0 0 -0.116649 -0.142066 0 4.05548 0
110
+ C C62 1 0.37784296 0.12380363 0.11230087 1 0 -0.131143 0 3.812544 0 0 -0.14642 0 4.071136 0 0 -0.153071 0 4.093872 0 0 -0.116664 -0.142144 0 4.055666 0
111
+ C C63 1 0.87784107 0.37618483 0.11229931 1 0 -0.131165 0 3.812575 0 0 -0.146441 0 4.071175 0 0 -0.153091 0 4.09391 0 0 -0.116667 -0.142164 0 4.055704 0
112
+ N N64 1 0.99974159 0.18719905 0.76633593 1 0 -0.658532 0 3.149532 0 0 -0.612727 0 3.361349 0 0 -0.632276 0 3.362139 0 0 -0.591756 -0.598863 0 3.360579 0
113
+ N N65 1 0.49974314 0.31280353 0.76633949 1 0 -0.658541 0 3.149612 0 0 -0.612742 0 3.361384 0 0 -0.632294 0 3.362166 0 0 -0.591805 -0.598867 0 3.360634 0
114
+ N N66 1 0.00025772 0.81279362 0.23366463 1 0 -0.65856 0 3.149587 0 0 -0.612758 0 3.36141 0 0 -0.632309 0 3.362192 0 0 -0.591747 -0.598883 0 3.360659 0
115
+ N N67 1 0.50025754 0.68719578 0.23366251 1 0 -0.658438 0 3.149475 0 0 -0.612637 0 3.361272 0 0 -0.632185 0 3.362058 0 0 -0.591789 -0.598771 0 3.360503 0
116
+ O O68 1 0.86194562 0.02688899 0.60694720 1 0 -0.732971 0 1.965958 0 0 -0.685591 0 2.207197 0 0 -0.708488 0 2.196133 0 0 -0.468648 -0.669483 0 2.21444 0
117
+ O O69 1 0.36196045 0.47311389 0.60694884 1 0 -0.733045 0 1.965995 0 0 -0.685705 0 2.207304 0 0 -0.708601 0 2.196241 0 0 -0.468757 -0.669596 0 2.214546 0
118
+ O O70 1 0.13804690 0.97311032 0.39305362 1 0 -0.733041 0 1.965941 0 0 -0.685657 0 2.207173 0 0 -0.70855 0 2.196109 0 0 -0.468754 -0.669547 0 2.214415 0
119
+ O O71 1 0.63804566 0.52688940 0.39305214 1 0 -0.733019 0 1.965965 0 0 -0.685652 0 2.20722 0 0 -0.708545 0 2.196158 0 0 -0.468719 -0.66954 0 2.214461 0
120
+ O O72 1 0.70960072 0.77168425 0.61845686 1 0 -0.739955 0 2.022133 0 0 -0.684331 0 2.260634 0 0 -0.708649 0 2.249116 0 0 -0.459362 -0.667204 0 2.268123 0
121
+ O O73 1 0.20960783 0.72831658 0.61845601 1 0 -0.739936 0 2.022065 0 0 -0.684322 0 2.26057 0 0 -0.708643 0 2.249047 0 0 -0.459395 -0.667196 0 2.268058 0
122
+ O O74 1 0.29039724 0.22830975 0.38154293 1 0 -0.739926 0 2.022115 0 0 -0.684299 0 2.26062 0 0 -0.708624 0 2.249099 0 0 -0.459328 -0.667176 0 2.268109 0
123
+ O O75 1 0.79040099 0.27168804 0.38154446 1 0 -0.73994 0 2.022122 0 0 -0.684316 0 2.260624 0 0 -0.708642 0 2.249109 0 0 -0.459377 -0.667193 0 2.268111 0
124
+ O O76 1 0.82607458 0.43649707 0.62734915 1 0 -0.910812 0 1.811616 0 0 -0.8686 0 1.988398 0 0 -0.886111 0 1.958455 0 0 -0.702529 -0.856041 0 2.009341 0
125
+ O O77 1 0.32606573 0.06351117 0.62735481 1 0 -0.910854 0 1.811551 0 0 -0.868668 0 1.988279 0 0 -0.886172 0 1.958341 0 0 -0.702551 -0.856112 0 2.00922 0
126
+ O O78 1 0.17393424 0.56350622 0.37265132 1 0 -0.910789 0 1.811632 0 0 -0.868589 0 1.988377 0 0 -0.886092 0 1.958436 0 0 -0.702511 -0.856029 0 2.009323 0
127
+ O O79 1 0.67393901 0.93648813 0.37264472 1 0 -0.910813 0 1.811559 0 0 -0.868624 0 1.988287 0 0 -0.886126 0 1.958349 0 0 -0.702498 -0.856068 0 2.009229 0
qmof_database/relaxed_structures/qmof-bd2004d.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuMo4H24C18N2O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.90145347
5
+ _cell_length_b 11.98401634
6
+ _cell_length_c 12.87382048
7
+ _cell_angle_alpha 98.20871082
8
+ _cell_angle_beta 113.74864555
9
+ _cell_angle_gamma 111.69125586
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuMo4H24C18N2O13
12
+ _chemical_formula_sum 'Cu2 Mo8 H48 C36 N4 O26'
13
+ _cell_volume 1343.72773201
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 0.53764966 0.37986313 0.94531670 1 1.091014 0.556516 0.764868 0.899624 0.747304 2.306646 0.555
35
+ Cu Cu1 1 0.46235349 0.62012749 0.05468732 1 1.091088 -0.556506 0.764807 0.899613 -0.747295 2.306815 -0.555
36
+ Mo Mo2 1 0.86707482 0.65373562 0.11549658 1 2.605134 0.007394 1.530023 2.152611 0.007232 4.587454 0.008
37
+ Mo Mo3 1 0.13292474 0.34625407 0.88449677 1 2.605637 -0.007396 1.530004 2.152564 -0.007234 4.587422 -0.008
38
+ Mo Mo4 1 0.07332223 0.65752027 0.98716257 1 2.591218 0.001466 1.520518 2.167495 0.001356 4.643531 0.001
39
+ Mo Mo5 1 0.92666840 0.34248377 0.01283670 1 2.591203 -0.001466 1.520526 2.167545 -0.001356 4.643572 -0.001
40
+ Mo Mo6 1 0.15839635 0.64329438 0.32063017 1 2.584312 -6e-06 1.524989 2.122377 -1.2e-05 4.575607 0.0
41
+ Mo Mo7 1 0.84159299 0.35670201 0.67936762 1 2.584342 6e-06 1.524943 2.122223 1.2e-05 4.575727 0.0
42
+ Mo Mo8 1 0.70748753 0.50964246 0.79454155 1 2.605396 0.006599 1.531554 2.138697 0.006607 4.606528 0.008
43
+ Mo Mo9 1 0.29251992 0.49035581 0.20546652 1 2.605569 -0.006602 1.531661 2.138906 -0.006609 4.606189 -0.008
44
+ H H10 1 0.66346125 0.46576624 0.21874723 1 0.127646 0.003818 0.125734 0.111697 0.001903 0.980625 0.003
45
+ H H11 1 0.33654200 0.53424065 0.78125514 1 0.127664 -0.003813 0.125728 0.111685 -0.0019 0.98094 -0.003
46
+ H H12 1 0.59241089 0.36186101 0.35388136 1 0.129614 0.001362 0.119758 0.139095 0.00071 0.991424 0.001
47
+ H H13 1 0.40759097 0.63813632 0.64611537 1 0.129672 -0.001363 0.119782 0.139086 -0.00071 0.991312 -0.001
48
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