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  1. qmof_database/relaxed_structures/qmof-008aa12.cif +117 -0
  2. qmof_database/relaxed_structures/qmof-009a8f3.cif +185 -0
  3. qmof_database/relaxed_structures/qmof-02592f2.cif +153 -0
  4. qmof_database/relaxed_structures/qmof-02b1fc1.cif +67 -0
  5. qmof_database/relaxed_structures/qmof-049d829.cif +164 -0
  6. qmof_database/relaxed_structures/qmof-06d4779.cif +112 -0
  7. qmof_database/relaxed_structures/qmof-09f8fe4.cif +135 -0
  8. qmof_database/relaxed_structures/qmof-0af2d05.cif +155 -0
  9. qmof_database/relaxed_structures/qmof-0b5d3a8.cif +139 -0
  10. qmof_database/relaxed_structures/qmof-0cc0d1a.cif +131 -0
  11. qmof_database/relaxed_structures/qmof-10609b1.cif +105 -0
  12. qmof_database/relaxed_structures/qmof-13a3ac6.cif +143 -0
  13. qmof_database/relaxed_structures/qmof-1702f8c.cif +107 -0
  14. qmof_database/relaxed_structures/qmof-1a77da5.cif +189 -0
  15. qmof_database/relaxed_structures/qmof-1b7824b.cif +123 -0
  16. qmof_database/relaxed_structures/qmof-1c25053.cif +99 -0
  17. qmof_database/relaxed_structures/qmof-209afa4.cif +125 -0
  18. qmof_database/relaxed_structures/qmof-23432b4.cif +96 -0
  19. qmof_database/relaxed_structures/qmof-3214fca.cif +125 -0
  20. qmof_database/relaxed_structures/qmof-34904e2.cif +153 -0
  21. qmof_database/relaxed_structures/qmof-38415c5.cif +169 -0
  22. qmof_database/relaxed_structures/qmof-3a22435.cif +111 -0
  23. qmof_database/relaxed_structures/qmof-3d4f57d.cif +100 -0
  24. qmof_database/relaxed_structures/qmof-456d4d5.cif +205 -0
  25. qmof_database/relaxed_structures/qmof-4587fb8.cif +223 -0
  26. qmof_database/relaxed_structures/qmof-45eb13a.cif +225 -0
  27. qmof_database/relaxed_structures/qmof-4607b04.cif +189 -0
  28. qmof_database/relaxed_structures/qmof-4b64f51.cif +86 -0
  29. qmof_database/relaxed_structures/qmof-4c5a21f.cif +186 -0
  30. qmof_database/relaxed_structures/qmof-4c838aa.cif +117 -0
  31. qmof_database/relaxed_structures/qmof-533212c.cif +141 -0
  32. qmof_database/relaxed_structures/qmof-5b9bf09.cif +133 -0
  33. qmof_database/relaxed_structures/qmof-5e4e81a.cif +345 -0
  34. qmof_database/relaxed_structures/qmof-6204da9.cif +202 -0
  35. qmof_database/relaxed_structures/qmof-6353b9a.cif +177 -0
  36. qmof_database/relaxed_structures/qmof-69adfc8.cif +141 -0
  37. qmof_database/relaxed_structures/qmof-6d779e7.cif +141 -0
  38. qmof_database/relaxed_structures/qmof-6f631c0.cif +357 -0
  39. qmof_database/relaxed_structures/qmof-798695d.cif +225 -0
  40. qmof_database/relaxed_structures/qmof-7a5b1ce.cif +197 -0
  41. qmof_database/relaxed_structures/qmof-7d2a229.cif +98 -0
  42. qmof_database/relaxed_structures/qmof-82fce8b.cif +171 -0
  43. qmof_database/relaxed_structures/qmof-89fc176.cif +133 -0
  44. qmof_database/relaxed_structures/qmof-8c2e3e2.cif +205 -0
  45. qmof_database/relaxed_structures/qmof-8cadfa4.cif +179 -0
  46. qmof_database/relaxed_structures/qmof-9a9d4a3.cif +129 -0
  47. qmof_database/relaxed_structures/qmof-9b25d13.cif +137 -0
  48. qmof_database/relaxed_structures/qmof-9ff30cc.cif +167 -0
  49. qmof_database/relaxed_structures/qmof-a1b4d06.cif +164 -0
  50. qmof_database/relaxed_structures/qmof-aaea06e.cif +101 -0
qmof_database/relaxed_structures/qmof-008aa12.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MgH3C7O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.83790318
5
+ _cell_length_b 22.09962466
6
+ _cell_length_c 22.10384315
7
+ _cell_angle_alpha 118.95030249
8
+ _cell_angle_beta 95.90526393
9
+ _cell_angle_gamma 95.92553436
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MgH3C7O3
12
+ _chemical_formula_sum 'Mg6 H18 C42 O18'
13
+ _cell_volume 2862.02766290
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
+ Mg Mg0 1 0.98816598 0.67045409 0.28734138 1 1.68337 0 0.908206 1.409121 0 1.329916 0
35
+ Mg Mg1 1 0.66778119 0.32892944 0.71218120 1 1.6837 0 0.90811 1.408698 0 1.33036 0
36
+ Mg Mg2 1 0.70073250 0.71265660 0.38302096 1 1.681955 0 0.907966 1.409225 0 1.329543 0
37
+ Mg Mg3 1 0.95570368 0.28777441 0.61674954 1 1.681844 0 0.908108 1.409364 0 1.329386 0
38
+ Mg Mg4 1 0.31773809 0.61696590 0.32956742 1 1.683778 0 0.907986 1.410249 0 1.327066 0
39
+ Mg Mg5 1 0.33881018 0.38328686 0.67108377 1 1.684378 0 0.908372 1.409387 0 1.329138 0
40
+ H H6 1 0.14678389 0.09281118 0.52583071 1 0.074189 0 0.101799 0.102528 0 1.039333 0
41
+ H H7 1 0.98199603 0.99862241 0.46877216 1 0.026026 0 0.101793 0.098901 0 1.016848 0
42
+ H H8 1 0.78257657 0.88039553 0.39946027 1 0.082665 0 0.105578 0.122246 0 1.003012 0
43
+ H H9 1 0.67422701 0.00114959 0.52723593 1 0.071878 0 0.101769 0.099156 0 1.016793 0
44
+ H H10 1 0.87344438 0.11931917 0.59760633 1 0.094069 0 0.105199 0.121406 0 1.004022 0
45
+ H H11 1 0.50853049 0.90728578 0.47225019 1 0.094816 0 0.102227 0.103376 0 1.038687 0
46
+ H H12 1 0.62081752 0.47407153 0.56694006 1 0.078423 0 0.102022 0.102968 0 1.039198 0
47
+ H H13 1 0.51329517 0.53141675 0.53000006 1 0.068954 0 0.101563 0.09844 0 1.016912 0
48
+ H H14 1 0.38296279 0.60066588 0.48098978 1 0.064348 0 0.105713 0.122725 0 1.00317 0
49
+ H H15 1 0.14664747 0.47276722 0.47383610 1 0.060242 0 0.101598 0.099028 0 1.016737 0
50
+ H H16 1 0.27604016 0.40244759 0.52174156 1 0.090063 0 0.104978 0.121521 0 1.004077 0
51
+ H H17 1 0.03615885 0.52760422 0.43493540 1 0.082668 0 0.102191 0.103127 0 1.03858 0
52
+ H H18 1 0.05413299 0.43306015 0.90723933 1 0.089087 0 0.101928 0.102998 0 1.038849 0
53
+ H H19 1 0.98352487 0.47001335 0.00143357 1 0.067087 0 0.101824 0.098957 0 1.016862 0
54
+ H H20 1 0.90220121 0.51906010 0.11966801 1 0.071054 0 0.105658 0.122892 0 1.003428 0
55
+ H H21 1 0.67309400 0.52612453 0.99883716 1 0.063299 0 0.10157 0.098542 0 1.016346 0
56
+ H H22 1 0.75432596 0.47828985 0.88062261 1 0.07653 0 0.105562 0.122585 0 1.003165 0
57
+ H H23 1 0.60143255 0.56497686 0.09268732 1 0.080638 0 0.102188 0.102945 0 1.039386 0
58
+ C C24 1 0.30750444 0.22306249 0.59992200 1 1.512312 0 0.238687 0.679283 0 4.117043 0
59
+ C C25 1 0.41722205 0.16425586 0.58200060 1 -0.039176 0 -0.042238 -0.204192 0 3.977861 0
60
+ C C26 1 0.30574868 0.09597376 0.54090093 1 -0.031358 0 -0.08508 -0.116378 0 3.970781 0
61
+ C C27 1 0.26607045 0.96447871 0.47732109 1 -0.028799 0 -0.022021 0.040259 0 4.034341 0
62
+ C C28 1 0.05760077 0.95379381 0.45516403 1 0.017714 0 -0.082604 -0.088787 0 3.983489 0
63
+ C C29 1 0.94304293 0.88718693 0.41568980 1 -0.053315 0 -0.10915 -0.217145 0 3.988326 0
64
+ C C30 1 0.02772696 0.82589529 0.39454698 1 0.579916 0 0.094382 0.366374 0 4.083371 0
65
+ C C31 1 0.38955318 0.03547650 0.51982408 1 0.003538 0 -0.022805 0.039428 0 4.03339 0
66
+ C C32 1 0.59829132 0.04601592 0.54152230 1 -0.045446 0 -0.082145 -0.088904 0 3.98205 0
67
+ C C33 1 0.71280464 0.11257819 0.58160138 1 -0.071134 0 -0.108407 -0.215648 0 3.987307 0
68
+ C C34 1 0.62788347 0.17392797 0.60371247 1 0.619066 0 0.092994 0.365015 0 4.084747 0
69
+ C C35 1 0.23830001 0.83567665 0.41635994 1 0.007435 0 -0.043327 -0.204021 0 3.97706 0
70
+ C C36 1 0.34967295 0.90402289 0.45692999 1 -0.060123 0 -0.085701 -0.117658 0 3.971105 0
71
+ C C37 1 0.34827030 0.77700130 0.39904501 1 1.513862 0 0.237447 0.677422 0 4.120104 0
72
+ C C38 1 0.70760788 0.40007304 0.62317259 1 1.499661 0 0.237696 0.67815 0 4.118479 0
73
+ C C39 1 0.83525428 0.41800007 0.58229089 1 -0.028267 0 -0.04176 -0.202697 0 3.976203 0
74
+ C C40 1 0.76475292 0.45903357 0.55504608 1 -0.0698 0 -0.085891 -0.117924 0 3.970713 0
75
+ C C41 1 0.78865541 0.52268376 0.48715798 1 0.051289 0 -0.022803 0.038655 0 4.032545 0
76
+ C C42 1 0.60236371 0.54489994 0.49866546 1 -0.025248 0 -0.082167 -0.087407 0 3.981553 0
77
+ C C43 1 0.52722611 0.58441000 0.47156803 1 -0.058702 0 -0.108592 -0.217513 0 3.988172 0
78
+ C C44 1 0.63315591 0.60553838 0.43142199 1 0.551452 0 0.093384 0.36536 0 4.084285 0
79
+ C C45 1 0.86964810 0.48015715 0.51565124 1 0.021175 0 -0.022109 0.040905 0 4.031325 0
80
+ C C46 1 0.05672365 0.45846618 0.50448037 1 -0.093566 0 -0.082497 -0.08957 0 3.980789 0
81
+ C C47 1 0.13129284 0.41839355 0.53096192 1 0.006547 0 -0.107919 -0.215243 0 3.98616 0
82
+ C C48 1 0.02427932 0.39629761 0.57023600 1 0.59771 0 0.092649 0.364163 0 4.082878 0
83
+ C C49 1 0.82189489 0.58365267 0.41934735 1 0.008834 0 -0.042509 -0.203234 0 3.975645 0
84
+ C C50 1 0.89266940 0.54299579 0.44703023 1 -0.065159 0 -0.085597 -0.117538 0 3.970379 0
85
+ C C51 1 0.94908289 0.60093886 0.37792408 1 1.489496 0 0.237467 0.678077 0 4.118394 0
86
+ C C52 1 0.08434625 0.37683981 0.77693985 1 1.507392 0 0.23776 0.677222 0 4.119915 0
87
+ C C53 1 0.25295832 0.41769463 0.83571661 1 -0.067214 0 -0.042491 -0.203786 0 3.976627 0
88
+ C C54 1 0.20991853 0.44490844 0.90402171 1 -0.071847 0 -0.085464 -0.117386 0 3.970318 0
89
+ C C55 1 0.30166605 0.51285953 0.03551323 1 0.062748 0 -0.022425 0.0395 0 4.032376 0
90
+ C C56 1 0.10388917 0.50135590 0.04624692 1 -0.089092 0 -0.082517 -0.087719 0 3.982181 0
91
+ C C57 1 0.05593602 0.52844170 0.11285442 1 0.032609 0 -0.108545 -0.218271 0 3.989281 0
92
+ C C58 1 0.20196963 0.56860349 0.17410934 1 0.546138 0 0.093214 0.366582 0 4.085588 0
93
+ C C59 1 0.35421492 0.48434536 0.96450304 1 -0.005069 0 -0.022296 0.039728 0 4.031524 0
94
+ C C60 1 0.55240781 0.49553011 0.95393946 1 -0.08242 0 -0.082297 -0.087869 0 3.980126 0
95
+ C C61 1 0.60036226 0.46905473 0.88737299 1 0.023229 0 -0.108852 -0.217725 0 3.986721 0
96
+ C C62 1 0.45400378 0.42977076 0.82604392 1 0.6115 0 0.093935 0.367012 0 4.081618 0
97
+ C C63 1 0.40280363 0.58066072 0.16430435 1 -0.007905 0 -0.042885 -0.204719 0 3.97618 0
98
+ C C64 1 0.44579209 0.55292684 0.09595144 1 -0.085499 0 -0.085768 -0.117432 0 3.970982 0
99
+ C C65 1 0.57139991 0.62212807 0.22299683 1 1.500828 0 0.23908 0.680316 0 4.118443 0
100
+ O O66 1 0.90897357 0.76284585 0.35576238 1 -1.316049 0 -0.447361 -0.778522 0 2.304247 0
101
+ O O67 1 0.12282651 0.21231732 0.57508045 1 -1.248768 0 -0.356864 -0.644011 0 2.150029 0
102
+ O O68 1 0.40324733 0.28628725 0.64241672 1 -1.300557 0 -0.404029 -0.769417 0 2.415025 0
103
+ O O69 1 0.53305138 0.78803592 0.42388967 1 -1.247961 0 -0.356193 -0.643254 0 2.151845 0
104
+ O O70 1 0.25291109 0.71361995 0.35702496 1 -1.308479 0 -0.403429 -0.768513 0 2.416637 0
105
+ O O71 1 0.74681041 0.23689287 0.64310962 1 -1.313514 0 -0.447086 -0.777517 0 2.306054 0
106
+ O O72 1 0.55321652 0.64427810 0.40708426 1 -1.312037 0 -0.447061 -0.77822 0 2.304135 0
107
+ O O73 1 0.54777839 0.42491075 0.63735358 1 -1.243869 0 -0.356654 -0.643605 0 2.151062 0
108
+ O O74 1 0.76082177 0.35754354 0.64384427 1 -1.293069 0 -0.403649 -0.7692 0 2.415377 0
109
+ O O75 1 0.10901978 0.57606898 0.36408941 1 -1.242055 0 -0.356111 -0.643818 0 2.149906 0
110
+ O O76 1 0.89575592 0.64296200 0.35656543 1 -1.292533 0 -0.403292 -0.768547 0 2.416103 0
111
+ O O77 1 0.10380874 0.35686611 0.59376524 1 -1.309541 0 -0.446751 -0.777384 0 2.305238 0
112
+ O O78 1 0.14617793 0.59296952 0.23714885 1 -1.311599 0 -0.446965 -0.778564 0 2.305294 0
113
+ O O79 1 0.91033463 0.36275264 0.78765258 1 -1.239145 0 -0.356142 -0.642783 0 2.151955 0
114
+ O O80 1 0.11694605 0.35609862 0.71372104 1 -1.293715 0 -0.403813 -0.769002 0 2.41533 0
115
+ O O81 1 0.74518742 0.63602257 0.21200304 1 -1.239202 0 -0.357154 -0.644417 0 2.151678 0
116
+ O O82 1 0.53925654 0.64345340 0.28635604 1 -1.29606 0 -0.403834 -0.769862 0 2.417238 0
117
+ O O83 1 0.50995825 0.40620216 0.76309589 1 -1.312219 0 -0.447359 -0.778431 0 2.304951 0
qmof_database/relaxed_structures/qmof-009a8f3.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H26C20(S2N3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.66015551
5
+ _cell_length_b 12.10612620
6
+ _cell_length_c 14.51013360
7
+ _cell_angle_alpha 90.00018612
8
+ _cell_angle_beta 98.83427466
9
+ _cell_angle_gamma 90.00020664
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H26C20(S2N3)4
12
+ _chemical_formula_sum 'Cd6 H52 C40 S16 N24'
13
+ _cell_volume 1676.78642829
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 0.36913432 0.63298505 0.86843881 1 0 1.077155 0 1.901266 0 0 0.902999 0 2.365592 0 0 0.94796 0 2.324419 0 0 0.795023 0.871827 0 2.393318 0
49
+ Cd Cd1 1 0.13086652 0.13298203 0.63156195 1 0 1.077158 0 1.901305 0 0 0.903002 0 2.365634 0 0 0.94796 0 2.324463 0 0 0.795016 0.871824 0 2.393354 0
50
+ Cd Cd2 1 0.63086472 0.36701783 0.13156094 1 0 1.077173 0 1.901228 0 0 0.903011 0 2.365555 0 0 0.947968 0 2.324384 0 0 0.795018 0.871835 0 2.393271 0
51
+ Cd Cd3 1 0.86913460 0.86701672 0.36843871 1 0 1.077161 0 1.901264 0 0 0.903009 0 2.365585 0 0 0.947962 0 2.32442 0 0 0.795004 0.871819 0 2.393319 0
52
+ Cd Cd4 1 0.50000057 0.49999979 0.49999895 1 0 0.653761 0 2.153462 0 0 0.516963 0 2.588248 0 0 0.552282 0 2.5701 0 0 0.492197 0.493752 0 2.596177 0
53
+ Cd Cd5 1 0.99999996 0.00000062 0.00000052 1 0 0.653799 0 2.153458 0 0 0.517004 0 2.588244 0 0 0.552323 0 2.570095 0 0 0.492208 0.493772 0 2.596222 0
54
+ H H6 1 0.16590005 0.66046550 0.66721678 1 0 0.081669 0 0.9717 0 0 0.088519 0 1.045611 0 0 0.08931 0 1.046227 0 0 0.096092 0.087158 0 1.046559 0
55
+ H H7 1 0.33409885 0.16046549 0.83278178 1 0 0.081686 0 0.971675 0 0 0.088557 0 1.045577 0 0 0.089351 0 1.046193 0 0 0.096108 0.087197 0 1.046522 0
56
+ H H8 1 0.83409794 0.33953573 0.33278286 1 0 0.081681 0 0.971669 0 0 0.088552 0 1.045568 0 0 0.089344 0 1.046182 0 0 0.096099 0.087191 0 1.046508 0
57
+ H H9 1 0.66590124 0.83953326 0.16721670 1 0 0.081685 0 0.971658 0 0 0.088554 0 1.045558 0 0 0.089346 0 1.046175 0 0 0.096103 0.08719 0 1.04651 0
58
+ H H10 1 0.11075532 0.75968640 0.74346292 1 0 0.090525 0 0.942705 0 0 0.102237 0 1.006715 0 0 0.102388 0 1.007746 0 0 0.106127 0.102094 0 1.005917 0
59
+ H H11 1 0.38924515 0.25968461 0.75653469 1 0 0.090604 0 0.942584 0 0 0.102302 0 1.006637 0 0 0.102456 0 1.007666 0 0 0.106137 0.102152 0 1.005855 0
60
+ H H12 1 0.88924372 0.24031482 0.25653682 1 0 0.090527 0 0.942704 0 0 0.102223 0 1.006743 0 0 0.102373 0 1.007773 0 0 0.106116 0.102074 0 1.005956 0
61
+ H H13 1 0.61075389 0.74031414 0.24346368 1 0 0.090464 0 0.94275 0 0 0.102204 0 1.006727 0 0 0.102355 0 1.007761 0 0 0.106123 0.102056 0 1.00594 0
62
+ H H14 1 0.87223762 0.72948201 0.68088948 1 0 0.087955 0 0.939015 0 0 0.097699 0 1.006649 0 0 0.098721 0 1.006759 0 0 0.103981 0.096217 0 1.008242 0
63
+ H H15 1 0.62776160 0.22948218 0.81910982 1 0 0.087983 0 0.939038 0 0 0.097734 0 1.006651 0 0 0.098757 0 1.006758 0 0 0.103996 0.096256 0 1.008255 0
64
+ H H16 1 0.12776037 0.27051922 0.31910947 1 0 0.087972 0 0.939016 0 0 0.097719 0 1.006635 0 0 0.09874 0 1.006745 0 0 0.103993 0.09624 0 1.008233 0
65
+ H H17 1 0.37223639 0.77051656 0.18088913 1 0 0.087947 0 0.938968 0 0 0.097679 0 1.006611 0 0 0.098697 0 1.006727 0 0 0.104008 0.096195 0 1.008216 0
66
+ H H18 1 0.93213699 0.64478432 0.59473900 1 0 0.085918 0 0.949197 0 0 0.095668 0 1.01917 0 0 0.096332 0 1.019711 0 0 0.104961 0.094837 0 1.019045 0
67
+ H H19 1 0.56786074 0.14478383 0.90525992 1 0 0.085903 0 0.949192 0 0 0.095629 0 1.019194 0 0 0.096292 0 1.019734 0 0 0.104939 0.094802 0 1.019058 0
68
+ H H20 1 0.06786100 0.35521608 0.40526063 1 0 0.085887 0 0.949192 0 0 0.095623 0 1.01919 0 0 0.096286 0 1.019728 0 0 0.104933 0.094794 0 1.01906 0
69
+ H H21 1 0.43213935 0.85521575 0.09473718 1 0 0.085858 0 0.949175 0 0 0.095604 0 1.019169 0 0 0.096266 0 1.019709 0 0 0.104923 0.094769 0 1.019046 0
70
+ H H22 1 0.13756171 0.42723012 0.82172903 1 0 0.09335 0 0.921193 0 0 0.107522 0 0.979347 0 0 0.107761 0 0.980255 0 0 0.11107 0.107481 0 0.97839 0
71
+ H H23 1 0.36243754 0.92722743 0.67827097 1 0 0.093357 0 0.921137 0 0 0.10755 0 0.979245 0 0 0.107792 0 0.980154 0 0 0.111067 0.107506 0 0.978282 0
72
+ H H24 1 0.86243837 0.57277110 0.17827082 1 0 0.093346 0 0.921198 0 0 0.107515 0 0.979325 0 0 0.107755 0 0.980233 0 0 0.111049 0.107472 0 0.97837 0
73
+ H H25 1 0.63756359 0.07277131 0.32172761 1 0 0.093343 0 0.921207 0 0 0.107529 0 0.979321 0 0 0.107772 0 0.980231 0 0 0.111038 0.107484 0 0.978364 0
74
+ H H26 1 0.20255187 0.46840504 0.71981807 1 0 0.083152 0 0.968445 0 0 0.092976 0 1.037461 0 0 0.092952 0 1.038954 0 0 0.102614 0.092383 0 1.037349 0
75
+ H H27 1 0.29744760 0.96840339 0.78018068 1 0 0.083179 0 0.968415 0 0 0.092984 0 1.037433 0 0 0.092961 0 1.038924 0 0 0.102604 0.092386 0 1.037318 0
76
+ H H28 1 0.79744717 0.53159619 0.28018098 1 0 0.083168 0 0.968425 0 0 0.092961 0 1.037451 0 0 0.092939 0 1.038941 0 0 0.102609 0.092369 0 1.03733 0
77
+ H H29 1 0.70255353 0.03159454 0.21981721 1 0 0.083202 0 0.968382 0 0 0.092994 0 1.037428 0 0 0.092971 0 1.03892 0 0 0.102612 0.0924 0 1.037321 0
78
+ H H30 1 0.97924478 0.45235378 0.62809746 1 0 0.078686 0 0.953452 0 0 0.087611 0 1.02564 0 0 0.088446 0 1.02603 0 0 0.098739 0.087003 0 1.024856 0
79
+ H H31 1 0.52075352 0.95235251 0.87190166 1 0 0.078685 0 0.95347 0 0 0.087601 0 1.025658 0 0 0.088435 0 1.026044 0 0 0.098749 0.086989 0 1.024874 0
80
+ H H32 1 0.02075321 0.54764745 0.37190148 1 0 0.078694 0 0.953473 0 0 0.087615 0 1.025659 0 0 0.088448 0 1.026046 0 0 0.098756 0.087 0 1.024873 0
81
+ H H33 1 0.47924657 0.04764624 0.12809682 1 0 0.078679 0 0.95346 0 0 0.087603 0 1.025651 0 0 0.088439 0 1.026039 0 0 0.098737 0.086988 0 1.024867 0
82
+ H H34 1 0.92156099 0.38867786 0.72608194 1 0 0.087977 0 0.941922 0 0 0.097461 0 1.010549 0 0 0.098474 0 1.010659 0 0 0.105264 0.096127 0 1.011804 0
83
+ H H35 1 0.57843697 0.88867720 0.77391766 1 0 0.087967 0 0.94192 0 0 0.097437 0 1.010548 0 0 0.098453 0 1.010657 0 0 0.105256 0.0961 0 1.011801 0
84
+ H H36 1 0.07843699 0.61132254 0.27391907 1 0 0.087997 0 0.94191 0 0 0.097467 0 1.010537 0 0 0.098481 0 1.010646 0 0 0.105268 0.096126 0 1.011793 0
85
+ H H37 1 0.42156311 0.11132155 0.22608151 1 0 0.087952 0 0.941917 0 0 0.097421 0 1.010559 0 0 0.098434 0 1.010669 0 0 0.10524 0.096075 0 1.011817 0
86
+ H H38 1 0.03039459 0.69837298 0.88419842 1 0 0.078528 0 0.972504 0 0 0.085082 0 1.048434 0 0 0.085848 0 1.049188 0 0 0.093505 0.084539 0 1.047934 0
87
+ H H39 1 0.46960660 0.19836921 0.61580116 1 0 0.078539 0 0.972478 0 0 0.085085 0 1.048423 0 0 0.085852 0 1.049181 0 0 0.093513 0.08454 0 1.047926 0
88
+ H H40 1 0.96960549 0.30162742 0.11580212 1 0 0.078543 0 0.972499 0 0 0.085092 0 1.048424 0 0 0.08586 0 1.049178 0 0 0.093508 0.08455 0 1.047921 0
89
+ H H41 1 0.53039453 0.80162954 0.38419880 1 0 0.078535 0 0.972491 0 0 0.085086 0 1.048413 0 0 0.085853 0 1.049173 0 0 0.09351 0.084538 0 1.047906 0
90
+ H H42 1 0.06068263 0.56007452 0.92282319 1 0 0.09156 0 0.928101 0 0 0.10494 0 0.987187 0 0 0.106007 0 0.986755 0 0 0.107715 0.104065 0 0.987684 0
91
+ H H43 1 0.43931679 0.06007135 0.57717584 1 0 0.091523 0 0.928142 0 0 0.104908 0 0.987237 0 0 0.105974 0 0.986804 0 0 0.107703 0.104035 0 0.987726 0
92
+ H H44 1 0.93931746 0.43992505 0.07717667 1 0 0.091555 0 0.92812 0 0 0.104932 0 0.987207 0 0 0.105999 0 0.986773 0 0 0.107719 0.104061 0 0.987706 0
93
+ H H45 1 0.56068330 0.93992823 0.42282263 1 0 0.091566 0 0.928085 0 0 0.104934 0 0.987175 0 0 0.106 0 0.986744 0 0 0.107714 0.104053 0 0.987672 0
94
+ H H46 1 0.83819743 0.50454410 0.84227567 1 0 0.095581 0 0.909053 0 0 0.108967 0 0.966843 0 0 0.109787 0 0.967226 0 0 0.113885 0.108196 0 0.966916 0
95
+ H H47 1 0.66180166 0.00453961 0.65772438 1 0 0.095621 0 0.909066 0 0 0.109032 0 0.966803 0 0 0.109854 0 0.967184 0 0 0.113922 0.108265 0 0.966866 0
96
+ H H48 1 0.16180056 0.49545961 0.15772465 1 0 0.095545 0 0.909045 0 0 0.108957 0 0.966805 0 0 0.109779 0 0.967187 0 0 0.113881 0.108187 0 0.966877 0
97
+ H H49 1 0.33819843 0.99545831 0.34227478 1 0 0.095518 0 0.909099 0 0 0.108943 0 0.966836 0 0 0.109761 0 0.967221 0 0 0.113882 0.108171 0 0.966908 0
98
+ H H50 1 0.80174450 0.64703219 0.81840177 1 0 0.085394 0 0.943564 0 0 0.092142 0 1.016825 0 0 0.093377 0 1.016894 0 0 0.102894 0.091359 0 1.016534 0
99
+ H H51 1 0.69825639 0.14702955 0.68159748 1 0 0.08539 0 0.943543 0 0 0.092116 0 1.016814 0 0 0.093353 0 1.016879 0 0 0.102897 0.091332 0 1.016528 0
100
+ H H52 1 0.19825558 0.35296987 0.18159877 1 0 0.085397 0 0.943511 0 0 0.092121 0 1.016797 0 0 0.093356 0 1.016865 0 0 0.102886 0.091339 0 1.016501 0
101
+ H H53 1 0.30174474 0.85296837 0.31840110 1 0 0.085392 0 0.943511 0 0 0.09212 0 1.016779 0 0 0.093356 0 1.016846 0 0 0.102881 0.091335 0 1.016491 0
102
+ H H54 1 0.78305285 0.54156132 0.67901632 1 0 0.240191 0 0.91499 0 0 0.220401 0 0.989302 0 0 0.226524 0 0.985887 0 0 0.293905 0.216604 0 0.991587 0
103
+ H H55 1 0.71694433 0.04156176 0.82098365 1 0 0.240193 0 0.914993 0 0 0.220389 0 0.98931 0 0 0.226514 0 0.985891 0 0 0.293908 0.216591 0 0.991595 0
104
+ H H56 1 0.21694513 0.45843908 0.32098401 1 0 0.240183 0 0.914989 0 0 0.220382 0 0.989304 0 0 0.226506 0 0.985884 0 0 0.293896 0.216583 0 0.991591 0
105
+ H H57 1 0.28305471 0.95843782 0.17901541 1 0 0.240179 0 0.915019 0 0 0.22038 0 0.989324 0 0 0.2265 0 0.985912 0 0 0.293901 0.216576 0 0.991618 0
106
+ C C58 1 0.27533932 0.89308973 0.93701920 1 0 0.275253 0 4.004791 0 0 0.256532 0 4.305642 0 0 0.277169 0 4.319004 0 0 0.143177 0.242112 0 4.294518 0
107
+ C C59 1 0.22466185 0.39308340 0.56297815 1 0 0.275257 0 4.005 0 0 0.256537 0 4.305847 0 0 0.277171 0 4.319212 0 0 0.14314 0.242111 0 4.294734 0
108
+ C C60 1 0.72465972 0.10691398 0.06297848 1 0 0.275241 0 4.004797 0 0 0.256516 0 4.305644 0 0 0.277152 0 4.319005 0 0 0.143146 0.242101 0 4.294505 0
109
+ C C61 1 0.77534033 0.60691205 0.43701985 1 0 0.275294 0 4.00481 0 0 0.256581 0 4.305655 0 0 0.277217 0 4.319017 0 0 0.143178 0.242157 0 4.294526 0
110
+ C C62 1 0.48048298 0.70656822 0.66456064 1 0 0.291213 0 3.998608 0 0 0.270565 0 4.302072 0 0 0.29227 0 4.315401 0 0 0.139978 0.255613 0 4.293699 0
111
+ C C63 1 0.01952349 0.20656815 0.83544089 1 0 0.291254 0 3.998699 0 0 0.270603 0 4.302171 0 0 0.292308 0 4.315499 0 0 0.140007 0.255652 0 4.293792 0
112
+ C C64 1 0.51951501 0.29342970 0.33544037 1 0 0.291025 0 3.998426 0 0 0.270378 0 4.301895 0 0 0.292084 0 4.315221 0 0 0.139868 0.255434 0 4.293503 0
113
+ C C65 1 0.98047763 0.79343225 0.16456183 1 0 0.291249 0 3.998762 0 0 0.270596 0 4.302226 0 0 0.2923 0 4.315556 0 0 0.139973 0.255652 0 4.29384 0
114
+ C C66 1 0.66225361 0.57259894 0.99307055 1 0 0.307342 0 3.99678 0 0 0.289375 0 4.29622 0 0 0.310463 0 4.311198 0 0 0.148301 0.275218 0 4.285194 0
115
+ C C67 1 0.83775003 0.07259602 0.50692603 1 0 0.307398 0 3.997144 0 0 0.289435 0 4.29656 0 0 0.310522 0 4.311531 0 0 0.148341 0.275276 0 4.285527 0
116
+ C C68 1 0.33774962 0.42739816 0.00692550 1 0 0.307228 0 3.996916 0 0 0.289259 0 4.296366 0 0 0.310349 0 4.311343 0 0 0.148294 0.2751 0 4.285344 0
117
+ C C69 1 0.16225425 0.92740686 0.49307150 1 0 0.307394 0 3.997021 0 0 0.289429 0 4.296442 0 0 0.310519 0 4.311411 0 0 0.148321 0.275276 0 4.285408 0
118
+ C C70 1 0.52238099 0.44381304 0.74339007 1 0 0.299479 0 3.955316 0 0 0.279646 0 4.256809 0 0 0.299821 0 4.271626 0 0 0.149019 0.2662 0 4.24649 0
119
+ C C71 1 0.97761517 0.94381264 0.75660811 1 0 0.299459 0 3.95539 0 0 0.279626 0 4.256893 0 0 0.299797 0 4.27171 0 0 0.149041 0.266172 0 4.246556 0
120
+ C C72 1 0.47761700 0.55618819 0.25660681 1 0 0.299471 0 3.955411 0 0 0.279634 0 4.256917 0 0 0.299805 0 4.271734 0 0 0.149049 0.266183 0 4.246601 0
121
+ C C73 1 0.02238491 0.05618776 0.24339174 1 0 0.299506 0 3.955252 0 0 0.279676 0 4.25675 0 0 0.299851 0 4.271564 0 0 0.149033 0.266224 0 4.246429 0
122
+ C C74 1 0.09333195 0.67540751 0.71688462 1 0 -0.046565 0 3.592324 0 0 -0.09614 0 3.836222 0 0 -0.093118 0 3.847903 0 0 -0.077253 -0.097912 0 3.828543 0
123
+ C C75 1 0.40666702 0.17540752 0.78311399 1 0 -0.046559 0 3.592264 0 0 -0.096212 0 3.836278 0 0 -0.093195 0 3.847956 0 0 -0.077276 -0.097978 0 3.828604 0
124
+ C C76 1 0.90666708 0.32459289 0.28311444 1 0 -0.046527 0 3.59236 0 0 -0.096118 0 3.836255 0 0 -0.0931 0 3.847947 0 0 -0.077249 -0.097882 0 3.828573 0
125
+ C C77 1 0.59333411 0.82459288 0.21688597 1 0 -0.046485 0 3.592305 0 0 -0.096115 0 3.836231 0 0 -0.093086 0 3.847895 0 0 -0.077255 -0.097885 0 3.82856 0
126
+ C C78 1 0.94035501 0.65990492 0.66977328 1 0 -0.020886 0 3.487726 0 0 -0.07708 0 3.732996 0 0 -0.074059 0 3.743215 0 0 -0.063127 -0.079257 0 3.727556 0
127
+ C C79 1 0.55964699 0.15990494 0.83022544 1 0 -0.020935 0 3.487774 0 0 -0.077071 0 3.733015 0 0 -0.074045 0 3.743228 0 0 -0.063096 -0.079251 0 3.727585 0
128
+ C C80 1 0.05964403 0.34009466 0.33022578 1 0 -0.020915 0 3.487759 0 0 -0.077089 0 3.733021 0 0 -0.074063 0 3.743232 0 0 -0.063111 -0.079272 0 3.727589 0
129
+ C C81 1 0.44035519 0.84009298 0.16977326 1 0 -0.02078 0 3.48753 0 0 -0.076955 0 3.732822 0 0 -0.073931 0 3.743041 0 0 -0.063098 -0.079132 0 3.727396 0
130
+ C C82 1 0.11889230 0.48249869 0.76132896 1 0 -0.042646 0 3.594464 0 0 -0.093889 0 3.840738 0 0 -0.090834 0 3.853245 0 0 -0.07576 -0.095606 0 3.831999 0
131
+ C C83 1 0.38110724 0.98249712 0.73866985 1 0 -0.042652 0 3.594318 0 0 -0.093915 0 3.840619 0 0 -0.090866 0 3.85313 0 0 -0.075742 -0.095637 0 3.831872 0
132
+ C C84 1 0.88110673 0.51750254 0.23867010 1 0 -0.042625 0 3.59442 0 0 -0.093828 0 3.840653 0 0 -0.090773 0 3.853157 0 0 -0.075711 -0.095551 0 3.831912 0
133
+ C C85 1 0.61889389 0.01750246 0.26132874 1 0 -0.042696 0 3.594382 0 0 -0.093909 0 3.840628 0 0 -0.090861 0 3.853143 0 0 -0.07571 -0.095636 0 3.831902 0
134
+ C C86 1 0.97451912 0.46110899 0.70272453 1 0 -0.024041 0 3.499048 0 0 -0.080346 0 3.746439 0 0 -0.077429 0 3.756669 0 0 -0.06542 -0.082185 0 3.740389 0
135
+ C C87 1 0.52548027 0.96110909 0.79727610 1 0 -0.024003 0 3.498965 0 0 -0.080254 0 3.746275 0 0 -0.077336 0 3.756505 0 0 -0.065419 -0.082086 0 3.740217 0
136
+ C C88 1 0.02547991 0.53889059 0.29727590 1 0 -0.024069 0 3.499064 0 0 -0.080341 0 3.746377 0 0 -0.077421 0 3.756604 0 0 -0.065457 -0.082173 0 3.740315 0
137
+ C C89 1 0.47451876 0.03889048 0.20272365 1 0 -0.024035 0 3.498977 0 0 -0.080333 0 3.746349 0 0 -0.077418 0 3.756581 0 0 -0.065461 -0.082165 0 3.740294 0
138
+ C C90 1 0.02678306 0.61193570 0.86161950 1 0 -0.044134 0 3.588207 0 0 -0.094741 0 3.833602 0 0 -0.092144 0 3.845837 0 0 -0.074764 -0.096603 0 3.825279 0
139
+ C C91 1 0.47321662 0.11193203 0.63837969 1 0 -0.044048 0 3.58817 0 0 -0.09469 0 3.83358 0 0 -0.092104 0 3.845838 0 0 -0.074768 -0.096553 0 3.825254 0
140
+ C C92 1 0.97321702 0.38806553 0.13838035 1 0 -0.044125 0 3.588209 0 0 -0.094734 0 3.833595 0 0 -0.092157 0 3.845874 0 0 -0.074783 -0.096604 0 3.825283 0
141
+ C C93 1 0.52678241 0.88806672 0.36161936 1 0 -0.044141 0 3.588296 0 0 -0.094744 0 3.833669 0 0 -0.09214 0 3.845883 0 0 -0.074792 -0.096601 0 3.825335 0
142
+ C C94 1 0.87751997 0.58047921 0.81409219 1 0 -0.019354 0 3.471061 0 0 -0.072072 0 3.713701 0 0 -0.069444 0 3.724179 0 0 -0.058448 -0.073681 0 3.706538 0
143
+ C C95 1 0.62247952 0.08047719 0.68590743 1 0 -0.019419 0 3.471125 0 0 -0.072085 0 3.713681 0 0 -0.069457 0 3.724155 0 0 -0.058451 -0.073693 0 3.706511 0
144
+ C C96 1 0.12247907 0.41952202 0.18590687 1 0 -0.019327 0 3.471036 0 0 -0.072015 0 3.713588 0 0 -0.069391 0 3.724063 0 0 -0.058413 -0.073621 0 3.70642 0
145
+ C C97 1 0.37752056 0.91952321 0.31409243 1 0 -0.0193 0 3.471138 0 0 -0.07199 0 3.713661 0 0 -0.069363 0 3.724141 0 0 -0.058423 -0.073604 0 3.7065 0
146
+ S S98 1 0.26536971 0.02207787 0.96897889 1 0 -0.284647 0 2.251471 0 0 -0.249784 0 2.595012 0 0 -0.265713 0 2.590608 0 0 -0.118962 -0.234784 0 2.593387 0
147
+ S S99 1 0.23462742 0.52207176 0.53101773 1 0 -0.284633 0 2.251442 0 0 -0.24977 0 2.594981 0 0 -0.265697 0 2.590576 0 0 -0.118922 -0.234758 0 2.593355 0
148
+ S S100 1 0.73462933 0.97792336 0.03102086 1 0 -0.28461 0 2.251373 0 0 -0.249741 0 2.59491 0 0 -0.265672 0 2.590505 0 0 -0.118904 -0.234736 0 2.593281 0
149
+ S S101 1 0.76537163 0.47792368 0.46897857 1 0 -0.284656 0 2.251442 0 0 -0.2498 0 2.595001 0 0 -0.265728 0 2.590595 0 0 -0.118974 -0.234806 0 2.593377 0
150
+ S S102 1 0.57189844 0.70551170 0.57838310 1 0 -0.332312 0 2.179598 0 0 -0.296896 0 2.497581 0 0 -0.315257 0 2.493993 0 0 -0.153973 -0.285744 0 2.501294 0
151
+ S S103 1 0.92810589 0.20551231 0.92161667 1 0 -0.332314 0 2.179603 0 0 -0.296892 0 2.497567 0 0 -0.315252 0 2.493981 0 0 -0.153979 -0.285737 0 2.501288 0
152
+ S S104 1 0.42810164 0.29448705 0.42161607 1 0 -0.332221 0 2.179743 0 0 -0.296808 0 2.497716 0 0 -0.315168 0 2.494129 0 0 -0.15397 -0.285675 0 2.501429 0
153
+ S S105 1 0.07189419 0.79448974 0.07838387 1 0 -0.332331 0 2.179574 0 0 -0.296908 0 2.497529 0 0 -0.315269 0 2.493939 0 0 -0.153966 -0.285744 0 2.501246 0
154
+ S S106 1 0.62014634 0.69869282 0.96005974 1 0 -0.329768 0 2.109318 0 0 -0.292709 0 2.423178 0 0 -0.310789 0 2.418171 0 0 -0.144622 -0.279849 0 2.425463 0
155
+ S S107 1 0.87985796 0.19869346 0.53994001 1 0 -0.329838 0 2.109186 0 0 -0.292773 0 2.423028 0 0 -0.310856 0 2.418022 0 0 -0.144672 -0.279933 0 2.425317 0
156
+ S S108 1 0.37985689 0.30130758 0.03993700 1 0 -0.329734 0 2.109512 0 0 -0.292672 0 2.423369 0 0 -0.310753 0 2.418367 0 0 -0.144632 -0.279814 0 2.425656 0
157
+ S S109 1 0.12014527 0.80130777 0.46005948 1 0 -0.329819 0 2.109169 0 0 -0.292757 0 2.423015 0 0 -0.310838 0 2.417998 0 0 -0.144655 -0.279927 0 2.425307 0
158
+ S S110 1 0.61207417 0.39447436 0.66530371 1 0 -0.339295 0 2.245718 0 0 -0.306143 0 2.588237 0 0 -0.321658 0 2.582494 0 0 -0.131914 -0.296909 0 2.592859 0
159
+ S S111 1 0.88792173 0.89447731 0.83469501 1 0 -0.339296 0 2.245782 0 0 -0.306142 0 2.588293 0 0 -0.321659 0 2.582551 0 0 -0.131929 -0.296927 0 2.592916 0
160
+ S S112 1 0.38792172 0.60552439 0.33469434 1 0 -0.339298 0 2.245673 0 0 -0.306148 0 2.5882 0 0 -0.321664 0 2.582459 0 0 -0.131943 -0.296932 0 2.592825 0
161
+ S S113 1 0.11207835 0.10552392 0.16530554 1 0 -0.339304 0 2.245717 0 0 -0.306157 0 2.588239 0 0 -0.321674 0 2.582505 0 0 -0.131931 -0.296934 0 2.592876 0
162
+ N N114 1 0.28268879 0.80047047 0.91296561 1 0 -0.492949 0 2.844013 0 0 -0.436688 0 3.116397 0 0 -0.455681 0 3.12276 0 0 -0.369368 -0.422692 0 3.11124 0
163
+ N N115 1 0.21731713 0.30046421 0.58703337 1 0 -0.492963 0 2.844276 0 0 -0.43669 0 3.116624 0 0 -0.455682 0 3.12299 0 0 -0.369355 -0.422683 0 3.111467 0
164
+ N N116 1 0.71731026 0.19953324 0.08703069 1 0 -0.492977 0 2.844111 0 0 -0.436702 0 3.116461 0 0 -0.45569 0 3.122822 0 0 -0.369388 -0.422698 0 3.111291 0
165
+ N N117 1 0.78268819 0.69953123 0.41296634 1 0 -0.49297 0 2.84408 0 0 -0.436716 0 3.116458 0 0 -0.455709 0 3.122823 0 0 -0.369354 -0.422709 0 3.111289 0
166
+ N N118 1 0.41615654 0.71222076 0.72748134 1 0 -0.530504 0 2.857167 0 0 -0.475034 0 3.128229 0 0 -0.495442 0 3.136305 0 0 -0.380192 -0.461674 0 3.123282 0
167
+ N N119 1 0.08384995 0.21221898 0.77252021 1 0 -0.530583 0 2.857292 0 0 -0.475109 0 3.128339 0 0 -0.495515 0 3.136412 0 0 -0.380221 -0.461751 0 3.123395 0
168
+ N N120 1 0.58384355 0.28777964 0.27251506 1 0 -0.530407 0 2.856826 0 0 -0.474925 0 3.127854 0 0 -0.495332 0 3.135927 0 0 -0.380097 -0.46157 0 3.122901 0
169
+ N N121 1 0.91615222 0.78778143 0.22748055 1 0 -0.530551 0 2.857383 0 0 -0.475071 0 3.128422 0 0 -0.495475 0 3.136497 0 0 -0.38018 -0.461701 0 3.123468 0
170
+ N N122 1 0.69299550 0.48065685 0.01561835 1 0 -0.542054 0 2.837413 0 0 -0.493221 0 3.107168 0 0 -0.512796 0 3.113365 0 0 -0.393459 -0.479506 0 3.102455 0
171
+ N N123 1 0.80701071 0.98065932 0.48438162 1 0 -0.542039 0 2.837931 0 0 -0.493205 0 3.10767 0 0 -0.512783 0 3.113872 0 0 -0.39347 -0.479493 0 3.102951 0
172
+ N N124 1 0.30700878 0.51934355 0.98437918 1 0 -0.541987 0 2.83737 0 0 -0.493147 0 3.107116 0 0 -0.512725 0 3.113311 0 0 -0.393454 -0.479432 0 3.102403 0
173
+ N N125 1 0.19299252 0.01934273 0.51561718 1 0 -0.542046 0 2.837797 0 0 -0.493216 0 3.107544 0 0 -0.512792 0 3.113741 0 0 -0.393478 -0.479513 0 3.102832 0
174
+ N N126 1 0.45777039 0.47589929 0.80073770 1 0 -0.50102 0 2.824288 0 0 -0.446501 0 3.087226 0 0 -0.467083 0 3.097446 0 0 -0.366536 -0.432386 0 3.079691 0
175
+ N N127 1 0.04222702 0.97589741 0.69926018 1 0 -0.501025 0 2.824346 0 0 -0.446503 0 3.087279 0 0 -0.467082 0 3.0975 0 0 -0.366592 -0.432382 0 3.079721 0
176
+ N N128 1 0.54222655 0.52410359 0.19926114 1 0 -0.501008 0 2.824421 0 0 -0.446482 0 3.087344 0 0 -0.467063 0 3.097567 0 0 -0.366568 -0.432371 0 3.079807 0
177
+ N N129 1 0.95777306 0.02410134 0.30073967 1 0 -0.501049 0 2.824257 0 0 -0.446534 0 3.087192 0 0 -0.467111 0 3.09741 0 0 -0.366551 -0.432408 0 3.07965 0
178
+ N N130 1 0.12821558 0.59761322 0.79578194 1 0 -0.21457 0 3.222596 0 0 -0.120552 0 3.458479 0 0 -0.138776 0 3.479791 0 0 -0.338487 -0.107816 0 3.443273 0
179
+ N N131 1 0.37178403 0.09761034 0.70421721 1 0 -0.214673 0 3.222627 0 0 -0.120627 0 3.458527 0 0 -0.138852 0 3.479837 0 0 -0.338495 -0.107893 0 3.44332 0
180
+ N N132 1 0.87178451 0.40238884 0.20421723 1 0 -0.214647 0 3.222635 0 0 -0.12065 0 3.458514 0 0 -0.138875 0 3.479821 0 0 -0.338505 -0.107915 0 3.443308 0
181
+ N N133 1 0.62821710 0.90238923 0.29578275 1 0 -0.214609 0 3.222682 0 0 -0.120607 0 3.458564 0 0 -0.138832 0 3.479878 0 0 -0.33848 -0.107874 0 3.44336 0
182
+ N N134 1 0.88349390 0.55985805 0.71256962 1 0 -0.093085 0 3.396161 0 0 -0.007055 0 3.59839 0 0 -0.01955 0 3.617325 0 0 -0.350021 0.000714 0 3.586021 0
183
+ N N135 1 0.61650548 0.05985807 0.78742993 1 0 -0.093071 0 3.396221 0 0 -0.007079 0 3.598471 0 0 -0.019576 0 3.617419 0 0 -0.350057 0.000695 0 3.586089 0
184
+ N N136 1 0.11650514 0.44014235 0.28743081 1 0 -0.093024 0 3.396127 0 0 -0.007022 0 3.598384 0 0 -0.019509 0 3.617316 0 0 -0.350005 0.000753 0 3.586007 0
185
+ N N137 1 0.38349356 0.94014068 0.21256844 1 0 -0.093047 0 3.396225 0 0 -0.007037 0 3.598483 0 0 -0.019529 0 3.617424 0 0 -0.350017 0.000737 0 3.586114 0
qmof_database/relaxed_structures/qmof-02592f2.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H11C26O16F3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.66539285
5
+ _cell_length_b 18.66628406
6
+ _cell_length_c 22.33216808
7
+ _cell_angle_alpha 114.54668927
8
+ _cell_angle_beta 114.35363434
9
+ _cell_angle_gamma 90.09535418
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H11C26O16F3
12
+ _chemical_formula_sum 'Zn8 H22 C52 O32 F6'
13
+ _cell_volume 6305.80554416
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 0.46619387 0.88438750 0.43724327 1 1.316857 0 0.672045 0.960283 0 2.396707 0
35
+ Zn Zn1 1 0.05688429 0.46827564 0.43814691 1 1.314349 0 0.675889 0.965401 0 2.367527 0
36
+ Zn Zn2 1 0.46617586 0.05460782 0.43583465 1 1.312691 0 0.67538 0.96422 0 2.368337 0
37
+ Zn Zn3 1 0.61921279 0.03094667 0.55741226 1 1.318114 0 0.669042 0.966784 0 2.355363 0
38
+ Zn Zn4 1 0.03002921 0.61841557 0.55934345 1 1.315988 0 0.669583 0.967303 0 2.35443 0
39
+ Zn Zn5 1 0.88441207 0.46642190 0.43709331 1 1.315541 0 0.671609 0.958052 0 2.404696 0
40
+ Zn Zn6 1 0.45069274 0.03333360 0.56606579 1 1.315203 0 0.670265 0.968672 0 2.368193 0
41
+ Zn Zn7 1 0.02917419 0.44502244 0.56220369 1 1.306613 0 0.669933 0.96873 0 2.361635 0
42
+ H H8 1 0.83061089 0.30596987 0.55872598 1 0.111903 0 0.118165 0.137788 0 0.975351 0
43
+ H H9 1 0.29853398 0.20455099 0.41719895 1 0.100619 0 0.10905 0.122869 0 0.995751 0
44
+ H H10 1 0.22459500 0.31684047 0.43299943 1 0.108296 0 0.108867 0.122686 0 0.995382 0
45
+ H H11 1 0.82722108 0.74818796 0.54930436 1 0.12336 0 0.122595 0.162527 0 0.977905 0
46
+ H H12 1 0.75240001 0.83172136 0.51947363 1 0.135676 0 0.122884 0.162546 0 0.976922 0
47
+ H H13 1 0.33645270 0.66713261 0.95214837 1 0.102436 0 0.120466 0.145527 0 0.960026 0
48
+ H H14 1 0.67220117 0.33506857 0.95197804 1 0.118431 0 0.119899 0.144278 0 0.961748 0
49
+ H H15 1 0.28856350 0.84307218 0.55054343 1 0.112238 0 0.118683 0.138347 0 0.975343 0
50
+ H H16 1 0.22724997 0.85258097 0.95501249 1 0.100674 0 0.118237 0.129348 0 0.963744 0
51
+ H H17 1 0.85819353 0.22590729 0.95831424 1 0.097248 0 0.118026 0.128726 0 0.963853 0
52
+ H H18 1 0.16444033 0.83144121 0.04428287 1 0.118868 0 0.120146 0.131177 0 0.96284 0
53
+ H H19 1 0.83443176 0.16470251 0.04764887 1 0.131011 0 0.120087 0.13131 0 0.96224 0
54
+ H H20 1 0.70815927 0.31156717 0.41768043 1 0.111454 0 0.115641 0.120174 0 0.986893 0
55
+ H H21 1 0.31525961 0.71293845 0.42531974 1 0.094472 0 0.115093 0.117645 0 0.989451 0
56
+ H H22 1 0.58835326 0.28240626 0.40207461 1 0.602988 0 0.343895 0.363374 0 0.871134 0
57
+ H H23 1 0.27960235 0.59550616 0.40500092 1 0.595598 0 0.343116 0.362834 0 0.871263 0
58
+ H H24 1 0.12234728 0.26540374 0.53741537 1 0.628931 0 0.323382 0.356926 0 0.908927 0
59
+ H H25 1 0.34937104 0.20588243 0.60724337 1 0.628418 0 0.322712 0.356723 0 0.910321 0
60
+ H H26 1 0.25615280 0.58333387 0.01267071 1 0.632949 0 0.340305 0.369118 0 0.872042 0
61
+ H H27 1 0.58597243 0.25674090 0.01180883 1 0.604775 0 0.340331 0.369619 0 0.870328 0
62
+ H H28 1 0.75010988 0.19203920 0.52039863 1 0.081531 0 0.110737 0.145732 0 1.003194 0
63
+ H H29 1 0.18795050 0.75637674 0.52361726 1 0.108315 0 0.111185 0.145843 0 1.002401 0
64
+ C C30 1 0.60770461 0.09716011 0.69848596 1 1.646601 0 0.231409 0.680868 0 4.239314 0
65
+ C C31 1 0.86234064 0.35760690 0.22144532 1 -0.102275 0 -0.041571 -0.192843 0 3.97045 0
66
+ C C32 1 0.68879214 0.80429358 0.49143823 1 0.195572 0 -0.100277 -0.345753 0 3.869885 0
67
+ C C33 1 0.29824666 0.70316498 0.97303658 1 -0.070442 0 -0.080344 -0.237319 0 3.61943 0
68
+ C C34 1 0.70780818 0.29718284 0.97354277 1 -0.069704 0 -0.079308 -0.235031 0 3.617044 0
69
+ C C35 1 0.35873148 0.85889072 0.22004571 1 -0.20253 0 -0.041685 -0.191122 0 3.966991 0
70
+ C C36 1 0.14478709 0.63900534 0.77645600 1 0.082786 0 -0.046314 -0.190912 0 3.981116 0
71
+ C C37 1 0.64901340 0.13806458 0.77809006 1 -0.095721 0 -0.047327 -0.19433 0 3.980956 0
72
+ C C38 1 0.26309751 0.69134142 0.02234292 1 0.603719 0 0.084842 0.221041 0 3.773715 0
73
+ C C39 1 0.69457784 0.26310939 0.02296767 1 0.604199 0 0.08508 0.219187 0 3.772594 0
74
+ C C40 1 0.10564668 0.59878788 0.69680457 1 1.599375 0 0.232562 0.681939 0 4.233695 0
75
+ C C41 1 0.28688413 0.78540339 0.07484616 1 0.084635 0 0.003624 0.007713 0 3.796936 0
76
+ C C42 1 0.78823866 0.28709961 0.07633267 1 0.133305 0 0.003554 0.005538 0 3.802068 0
77
+ C C43 1 0.17899345 0.70238265 0.97270787 1 0.604703 0 0.10583 0.189418 0 3.727086 0
78
+ C C44 1 0.70625998 0.17852580 0.97433700 1 0.596109 0 0.106123 0.19469 0 3.720511 0
79
+ C C45 1 0.21340025 0.71269060 0.92174407 1 0.099446 0 0.005324 0.083247 0 3.823969 0
80
+ C C46 1 0.71818298 0.21178386 0.92336672 1 0.147793 0 0.003606 0.079326 0 3.827619 0
81
+ C C47 1 0.20204003 0.79483828 0.02302014 1 -0.054549 0 -0.066914 -0.129758 0 3.636582 0
82
+ C C48 1 0.79831654 0.20184184 0.02548464 1 -0.055721 0 -0.067599 -0.132195 0 3.640377 0
83
+ C C49 1 0.23719941 0.80685248 0.97440226 1 -0.031068 0 -0.070504 -0.146026 0 3.621099 0
84
+ C C50 1 0.81184019 0.23615452 0.97700252 1 -0.039666 0 -0.069793 -0.144046 0 3.621346 0
85
+ C C51 1 0.32484712 0.82440073 0.15277329 1 -0.098738 0 -0.022277 -0.001712 0 4.074614 0
86
+ C C52 1 0.82694670 0.32497801 0.15421386 1 -0.202891 0 -0.022837 0.000302 0 4.075466 0
87
+ C C53 1 0.39860174 0.89927420 0.29959972 1 1.700458 0 0.232985 0.679406 0 4.236945 0
88
+ C C54 1 0.90201873 0.39676459 0.30095715 1 1.708769 0 0.232455 0.679709 0 4.237049 0
89
+ C C55 1 0.17640375 0.67341166 0.84371953 1 -0.278856 0 -0.029718 -0.031513 0 4.089956 0
90
+ C C56 1 0.32013797 0.79566423 0.02317767 1 0.625442 0 0.115557 0.288624 0 3.731985 0
91
+ C C57 1 0.68100145 0.17283085 0.84536036 1 -0.225591 0 -0.028183 -0.027231 0 4.08698 0
92
+ C C58 1 0.72795819 0.29245250 0.46126821 1 -0.129554 0 -0.071907 -0.138824 0 3.973151 0
93
+ C C59 1 0.28914870 0.73485409 0.46397571 1 0.020769 0 -0.071564 -0.136073 0 3.971059 0
94
+ C C60 1 0.80567544 0.31960857 0.51209682 1 0.040561 0 -0.080216 -0.192476 0 3.875964 0
95
+ C C61 1 0.30958374 0.81459703 0.50905228 1 -0.081106 0 -0.079771 -0.192167 0 3.870094 0
96
+ C C62 1 0.79990666 0.31950263 0.02471597 1 0.613083 0 0.115406 0.28931 0 3.73195 0
97
+ C C63 1 0.66706436 0.24081480 0.45904798 1 0.449917 0 0.097441 0.353037 0 4.075795 0
98
+ C C64 1 0.23669240 0.67403736 0.46105324 1 0.420238 0 0.097592 0.350924 0 4.073221 0
99
+ C C65 1 0.68671427 0.19206017 0.49245261 1 0.060705 0 -0.119724 -0.386555 0 3.85755 0
100
+ C C66 1 0.18722745 0.69299074 0.49391974 1 0.079907 0 -0.118769 -0.382959 0 3.850491 0
101
+ C C67 1 0.22781299 0.28131172 0.46204091 1 0.025547 0 -0.102764 -0.158718 0 4.01586 0
102
+ C C68 1 0.28222666 0.22746502 0.46239096 1 0.067268 0 -0.103628 -0.159945 0 4.016824 0
103
+ C C69 1 0.17489149 0.29066907 0.49114739 1 0.467017 0 0.066788 0.137893 0 4.061239 0
104
+ C C70 1 0.32042941 0.20384258 0.51585106 1 0.500071 0 0.067215 0.139117 0 4.059602 0
105
+ C C71 1 0.36308464 0.86906955 0.50478880 1 1.551399 0 0.221467 0.640881 0 4.176868 0
106
+ C C72 1 0.86254685 0.37007854 0.50748497 1 1.565409 0 0.219981 0.638955 0 4.18254 0
107
+ C C73 1 0.63206002 0.13810712 0.49453294 1 1.518873 0 0.212358 0.665282 0 4.182296 0
108
+ C C74 1 0.13305321 0.63703083 0.49455086 1 1.521269 0 0.213375 0.664424 0 4.184714 0
109
+ C C75 1 0.37054143 0.14218658 0.50698188 1 1.509503 0 0.215455 0.536295 0 4.220279 0
110
+ C C76 1 0.12580722 0.35335170 0.49251281 1 1.510838 0 0.216219 0.538949 0 4.220966 0
111
+ C C77 1 0.63343404 0.86065189 0.49464895 1 1.567223 0 0.220012 0.66769 0 4.17947 0
112
+ C C78 1 0.85986328 0.63265720 0.50227255 1 1.582107 0 0.219185 0.668085 0 4.179555 0
113
+ C C79 1 0.72378526 0.66784901 0.45669520 1 0.467816 0 0.115773 0.238729 0 4.058706 0
114
+ C C80 1 0.66782245 0.72319485 0.45767361 1 0.325434 0 0.11553 0.238054 0 4.059234 0
115
+ C C81 1 0.80254464 0.68697456 0.50482180 1 0.101795 0 -0.100707 -0.347855 0 3.871316 0
116
+ O O82 1 0.50099804 0.00095649 0.49991677 1 -1.226229 0 -0.571756 -1.033581 0 2.53336 0
117
+ O O83 1 0.10032976 0.66995385 0.53742153 1 -1.154151 0 -0.331528 -0.568669 0 2.281175 0
118
+ O O84 1 0.66664851 0.10073270 0.53237925 1 -1.164878 0 -0.331112 -0.567099 0 2.283181 0
119
+ O O85 1 0.53144689 0.07576224 0.67005086 1 -1.126005 0 -0.312844 -0.541949 0 2.277524 0
120
+ O O86 1 0.09718150 0.52214921 0.66626870 1 -1.155327 0 -0.31324 -0.542958 0 2.267255 0
121
+ O O87 1 0.41878685 0.97589867 0.33036733 1 -1.118529 0 -0.30822 -0.536396 0 2.272982 0
122
+ O O88 1 0.97858295 0.40804994 0.33249524 1 -1.169756 0 -0.309104 -0.540297 0 2.271816 0
123
+ O O89 1 0.00073105 0.50026454 0.50024615 1 -1.21591 0 -0.57172 -1.033123 0 2.533908 0
124
+ O O90 1 0.65074864 0.08650124 0.66476101 1 -1.147719 0 -0.309133 -0.540163 0 2.26688 0
125
+ O O91 1 0.08336754 0.64370335 0.66522061 1 -1.150923 0 -0.308489 -0.539086 0 2.272814 0
126
+ O O92 1 0.40972513 0.85407162 0.33132936 1 -1.150243 0 -0.309946 -0.53681 0 2.277198 0
127
+ O O93 1 0.85580565 0.41621411 0.33176888 1 -1.146766 0 -0.309504 -0.5337 0 2.280113 0
128
+ O O94 1 0.37488554 0.94424130 0.54737106 1 -1.159543 0 -0.31652 -0.545791 0 2.280105 0
129
+ O O95 1 0.93521345 0.39079789 0.55807149 1 -1.160714 0 -0.317312 -0.545077 0 2.277025 0
130
+ O O96 1 0.55616082 0.13159294 0.45989332 1 -1.142277 0 -0.319728 -0.545373 0 2.328367 0
131
+ O O97 1 0.12168710 0.56159206 0.45354151 1 -1.168611 0 -0.318115 -0.541398 0 2.338133 0
132
+ O O98 1 0.39913159 0.12428516 0.56122017 1 -1.176017 0 -0.321925 -0.561093 0 2.346952 0
133
+ O O99 1 0.08287299 0.35747072 0.52629586 1 -1.16801 0 -0.323236 -0.563883 0 2.343866 0
134
+ O O100 1 0.66775056 0.93479277 0.53840893 1 -1.155575 0 -0.317873 -0.546818 0 2.267432 0
135
+ O O101 1 0.93389090 0.66700762 0.54594458 1 -1.162759 0 -0.317791 -0.545964 0 2.263611 0
136
+ O O102 1 0.38115530 0.11185261 0.44941507 1 -1.165116 0 -0.311275 -0.524052 0 2.347641 0
137
+ O O103 1 0.12921382 0.39712606 0.46237291 1 -1.163248 0 -0.309533 -0.522658 0 2.351353 0
138
+ O O104 1 0.55821056 0.83176968 0.45440961 1 -1.166606 0 -0.316482 -0.546674 0 2.333531 0
139
+ O O105 1 0.39263633 0.83707884 0.45983164 1 -1.174022 0 -0.317462 -0.550236 0 2.329999 0
140
+ O O106 1 0.83158627 0.55788205 0.45818219 1 -1.158958 0 -0.31596 -0.547679 0 2.338758 0
141
+ O O107 1 0.58933320 0.24298176 0.42033650 1 -1.087272 0 -0.327416 -0.404342 0 2.261016 0
142
+ O O108 1 0.23957003 0.59626513 0.42262207 1 -1.080192 0 -0.328145 -0.404656 0 2.261003 0
143
+ O O109 1 0.16144758 0.24334072 0.51940432 1 -1.123004 0 -0.343444 -0.394835 0 2.320412 0
144
+ O O110 1 0.31776639 0.23542464 0.58138471 1 -1.115492 0 -0.344512 -0.396677 0 2.319915 0
145
+ O O111 1 0.83506152 0.38837997 0.45420173 1 -1.17576 0 -0.318222 -0.551596 0 2.324311 0
146
+ O O112 1 0.27822715 0.63843088 0.05221505 1 -1.144747 0 -0.365682 -0.462909 0 2.236049 0
147
+ O O113 1 0.64066552 0.27897956 0.05184076 1 -1.118934 0 -0.366016 -0.463209 0 2.234006 0
148
+ F F114 1 0.68744462 0.59314315 0.40080043 1 -0.60543 0 -0.081651 -0.103301 0 1.373671 0
149
+ F F115 1 0.65820798 0.10656654 0.94813547 1 -0.63059 0 -0.121001 -0.165068 0 1.291908 0
150
+ F F116 1 0.10684305 0.65472698 0.94651084 1 -0.629695 0 -0.120328 -0.163313 0 1.293876 0
151
+ F F117 1 0.59047736 0.68365276 0.42002789 1 -0.606266 0 -0.082525 -0.104754 0 1.373618 0
152
+ F F118 1 0.39224084 0.84347497 0.04949847 1 -0.629653 0 -0.121186 -0.176441 0 1.277436 0
153
+ F F119 1 0.84776860 0.39158725 0.05100143 1 -0.631873 0 -0.120361 -0.1762 0 1.278765 0
qmof_database/relaxed_structures/qmof-02b1fc1.cif ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8C6NClO
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.04011709
5
+ _cell_length_b 8.23589911
6
+ _cell_length_c 8.17017578
7
+ _cell_angle_alpha 72.03790834
8
+ _cell_angle_beta 77.54349914
9
+ _cell_angle_gamma 71.46679504
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8C6NClO
12
+ _chemical_formula_sum 'Cu2 H16 C12 N2 Cl2 O2'
13
+ _cell_volume 363.43885824
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Cu Cu0 1 0.30758498 0.00077363 0.89806838 1 0.613381 0.708489 0.409022 2.343211 0.323
33
+ Cu Cu1 1 0.69243621 0.99922296 0.10193396 1 0.613342 0.708413 -0.409047 2.342813 -0.323
34
+ H H2 1 0.24851812 0.37674655 0.95177626 1 0.074172 0.081477 -7.9e-05 1.042275 0.0
35
+ H H3 1 0.75147895 0.62326054 0.04821069 1 0.074166 0.08145 7.9e-05 1.04234 0.0
36
+ H H4 1 0.54812365 0.38640220 0.90998566 1 0.081739 0.097129 0.001834 1.045755 0.002
37
+ H H5 1 0.45188277 0.61360234 0.09002141 1 0.08177 0.09712 -0.001833 1.045883 -0.002
38
+ H H6 1 0.40614733 0.39289073 0.73745404 1 0.078369 0.074187 -0.001663 1.038775 -0.002
39
+ H H7 1 0.59386516 0.60711114 0.26254680 1 0.078421 0.074187 0.001664 1.038745 0.002
40
+ H H8 1 0.86080070 0.17952007 0.74685190 1 0.10808 0.086973 0.000719 1.067701 0.001
41
+ H H9 1 0.13918038 0.82050295 0.25314482 1 0.108095 0.086975 -0.000719 1.067753 -0.001
42
+ H H10 1 0.56939472 0.13330895 0.57083400 1 0.118908 0.091772 0.000455 1.004594 0.001
43
+ H H11 1 0.43058942 0.86668226 0.42917834 1 0.118884 0.091738 -0.000456 1.004515 -0.001
44
+ H H12 1 0.74758150 0.36518360 0.45524280 1 0.103048 0.101907 0.000357 1.034285 0.0
45
+ H H13 1 0.25241845 0.63482485 0.54475061 1 0.103037 0.101883 -0.000357 1.034168 0.0
46
+ H H14 1 0.48736647 0.30739704 0.26993343 1 0.098457 0.11005 0.000389 1.056497 0.0
47
+ H H15 1 0.51262998 0.69259290 0.73008471 1 0.098535 0.110239 -0.000389 1.056447 0.0
48
+ H H16 1 0.06366410 0.43225606 0.21137377 1 0.10474 0.106927 -0.000147 1.011976 0.0
49
+ H H17 1 0.93634456 0.56775639 0.78861822 1 0.104712 0.106933 0.000147 1.012028 0.0
50
+ C C18 1 0.42176374 0.33425625 0.87679674 1 -0.18248 -0.148643 -0.000433 4.014244 -0.001
51
+ C C19 1 0.57823765 0.66574822 0.12319647 1 -0.182497 -0.14853 0.000434 4.014291 0.001
52
+ C C20 1 0.99278510 0.21389795 0.63801236 1 0.044041 0.093903 -0.000492 3.900542 -0.001
53
+ C C21 1 0.00722011 0.78609595 0.36199213 1 0.043954 0.093767 0.000493 3.900273 0.001
54
+ C C22 1 0.38989370 0.18747879 0.53857862 1 0.040398 0.074202 0.000198 3.954963 0.0
55
+ C C23 1 0.61010379 0.81251772 0.46142137 1 0.040364 0.074185 -0.000198 3.954955 0.0
56
+ C C24 1 0.93211320 0.31533060 0.47509248 1 -0.085087 -0.121991 0.001842 3.958597 0.002
57
+ C C25 1 0.06788068 0.68466189 0.52490200 1 -0.085043 -0.121849 -0.00184 3.958772 -0.002
58
+ C C26 1 0.34197253 0.28584955 0.37187787 1 -0.087398 -0.14129 0.002195 3.974545 0.002
59
+ C C27 1 0.65801647 0.71412834 0.62812441 1 -0.087461 -0.141541 -0.002196 3.97433 -0.002
60
+ C C28 1 0.10813145 0.35245791 0.33960717 1 -0.0624 -0.003388 -0.001804 3.929174 -0.002
61
+ C C29 1 0.89187813 0.64752401 0.66039059 1 -0.062425 -0.003438 0.001805 3.929107 0.002
62
+ N N30 1 0.21872271 0.15247124 0.66948689 1 -0.357079 -0.225389 0.028625 3.654418 0.038
63
+ N N31 1 0.78125706 0.84752262 0.33052897 1 -0.356977 -0.225188 -0.028623 3.654004 -0.038
64
+ Cl Cl32 1 0.10607079 0.80547475 0.91643605 1 -0.28767 -0.515609 0.040405 1.332493 0.047
65
+ Cl Cl33 1 0.89395212 0.19453112 0.08355943 1 -0.287664 -0.515603 -0.040397 1.332447 -0.047
66
+ O O34 1 0.50538846 0.14682320 0.91290203 1 -0.403165 -0.470657 0.008249 2.55549 0.012
67
+ O O35 1 0.49461028 0.85318390 0.08708831 1 -0.403268 -0.470791 -0.008237 2.555522 -0.012
qmof_database/relaxed_structures/qmof-049d829.cif ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgH10C8(NO)5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.32444434
5
+ _cell_length_b 13.59891218
6
+ _cell_length_c 16.95600000
7
+ _cell_angle_alpha 100.79702311
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 101.28957598
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgH10C8(NO)5
12
+ _chemical_formula_sum 'Hg4 H40 C32 N20 O20'
13
+ _cell_volume 1181.79972014
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
+ Hg Hg0 1 0.06144699 0.05650946 0.19681925 1 0 0.461555 0 1.873376 0 0 0.348237 0 2.319459 0 0 0.374025 0 2.29715 0 0.588413 0 0.412581 0.328945 0 2.335982 0
50
+ Hg Hg1 1 0.00474060 0.94311262 0.30327542 1 0 0.461916 0 1.872855 0 0 0.348326 0 2.318973 0 0 0.374112 0 2.29655 0 0.590076 0 0.412836 0.329091 0 2.335492 0
51
+ Hg Hg2 1 0.93854637 0.94349458 0.80318301 1 0 0.461569 0 1.873363 0 0 0.348229 0 2.319436 0 0 0.374016 0 2.297128 0 0.588398 0 0.412579 0.328936 0 2.335959 0
52
+ Hg Hg3 1 0.99525875 0.05688837 0.69672284 1 0 0.461887 0 1.872899 0 0 0.348281 0 2.319053 0 0 0.374071 0 2.29662 0 0.590024 0 0.412815 0.329038 0 2.335574 0
53
+ H H4 1 0.90158757 0.14616434 0.03621443 1 0 0.123721 0 0.941637 0 0 0.126943 0 1.01431 0 0 0.13017 0 1.009667 0 0.236009 0 0.141717 0.124481 0 1.017711 0
54
+ H H5 1 0.75483850 0.85337371 0.46382456 1 0 0.124602 0 0.942343 0 0 0.128335 0 1.014461 0 0 0.131604 0 1.009766 0 0.229175 0 0.142303 0.125845 0 1.017866 0
55
+ H H6 1 0.09841671 0.85384276 0.96378475 1 0 0.12377 0 0.941671 0 0 0.1271 0 1.014243 0 0 0.130333 0 1.009587 0 0.236353 0 0.141773 0.124638 0 1.017643 0
56
+ H H7 1 0.24517855 0.14663263 0.53617509 1 0 0.124602 0 0.942312 0 0 0.128364 0 1.014396 0 0 0.13163 0 1.009701 0 0.22924 0 0.142291 0.125874 0 1.017802 0
57
+ H H8 1 0.22775928 0.46200832 0.16462554 1 0 0.100514 0 0.960438 0 0 0.115042 0 1.031964 0 0 0.11586 0 1.031868 0 0.083536 0 0.100323 0.114344 0 1.032166 0
58
+ H H9 1 0.76585940 0.53773217 0.33537900 1 0 0.101838 0 0.959422 0 0 0.116322 0 1.03091 0 0 0.117157 0 1.030799 0 0.071778 0 0.100997 0.115604 0 1.03112 0
59
+ H H10 1 0.77225287 0.53799572 0.83537908 1 0 0.1005 0 0.960417 0 0 0.11503 0 1.031945 0 0 0.115847 0 1.031848 0 0.08327 0 0.100322 0.114329 0 1.032148 0
60
+ H H11 1 0.23413317 0.46226653 0.66462187 1 0 0.101897 0 0.95943 0 0 0.116377 0 1.030894 0 0 0.117209 0 1.030787 0 0.071661 0 0.101014 0.115659 0 1.031106 0
61
+ H H12 1 0.02442800 0.55270826 0.18593581 1 0 0.103894 0 0.94256 0 0 0.125988 0 1.00405 0 0 0.126041 0 1.004441 0 0.082242 0 0.103873 0.125817 0 1.00391 0
62
+ H H13 1 0.47168702 0.44711092 0.31401508 1 0 0.10375 0 0.94246 0 0 0.125927 0 1.003723 0 0 0.126023 0 1.004051 0 0.075303 0 0.103997 0.125737 0 1.003583 0
63
+ H H14 1 0.97557813 0.44729502 0.81406692 1 0 0.103903 0 0.942537 0 0 0.125978 0 1.004044 0 0 0.12603 0 1.004435 0 0.082409 0 0.103884 0.125804 0 1.003902 0
64
+ H H15 1 0.52830398 0.55288091 0.68598770 1 0 0.103765 0 0.942454 0 0 0.125937 0 1.003709 0 0 0.126032 0 1.004036 0 0.075389 0 0.104009 0.125746 0 1.00357 0
65
+ H H16 1 0.08449201 0.50291069 0.08363228 1 0 0.129069 0 0.968443 0 0 0.144375 0 1.034383 0 0 0.146932 0 1.031965 0 0.168557 0 0.112249 0.142472 0 1.036149 0
66
+ H H17 1 0.58167596 0.49676105 0.41634128 1 0 0.128481 0 0.96993 0 0 0.143905 0 1.035578 0 0 0.146391 0 1.03329 0 0.165661 0 0.112229 0.142034 0 1.037299 0
67
+ H H18 1 0.91551749 0.49709183 0.91637093 1 0 0.129078 0 0.968429 0 0 0.14441 0 1.034325 0 0 0.146966 0 1.031907 0 0.168493 0 0.112279 0.142507 0 1.03609 0
68
+ H H19 1 0.41830422 0.50323918 0.58366335 1 0 0.128562 0 0.969898 0 0 0.14398 0 1.035539 0 0 0.146465 0 1.033254 0 0.165831 0 0.112228 0.142109 0 1.03726 0
69
+ H H20 1 0.58637054 0.16604410 0.27657439 1 0 0.104341 0 0.948929 0 0 0.123812 0 1.017308 0 0 0.12379 0 1.017421 0 0.089693 0 0.098329 0.123667 0 1.017425 0
70
+ H H21 1 0.41939127 0.83368340 0.22344884 1 0 0.104037 0 0.951305 0 0 0.122905 0 1.020153 0 0 0.122925 0 1.020224 0 0.095451 0 0.097356 0.122731 0 1.020296 0
71
+ H H22 1 0.41363594 0.83395613 0.72342848 1 0 0.104419 0 0.948863 0 0 0.123785 0 1.01733 0 0 0.123761 0 1.017443 0 0.089668 0 0.098327 0.123626 0 1.017465 0
72
+ H H23 1 0.58060690 0.16631148 0.77654674 1 0 0.103996 0 0.951181 0 0 0.12288 0 1.020036 0 0 0.122898 0 1.020111 0 0.095399 0 0.097356 0.122705 0 1.020181 0
73
+ H H24 1 0.65115030 0.29454408 0.33193250 1 0 0.122491 0 0.946807 0 0 0.142106 0 1.006617 0 0 0.144028 0 1.005323 0 0.109182 0 0.1185 0.140637 0 1.007632 0
74
+ H H25 1 0.35655887 0.70510780 0.16819672 1 0 0.122858 0 0.946569 0 0 0.141665 0 1.007023 0 0 0.143649 0 1.005687 0 0.109669 0 0.118364 0.14015 0 1.008088 0
75
+ H H26 1 0.34885620 0.70545997 0.66806976 1 0 0.122453 0 0.946759 0 0 0.141999 0 1.006644 0 0 0.143922 0 1.005344 0 0.109094 0 0.118439 0.140531 0 1.007658 0
76
+ H H27 1 0.64344120 0.29489090 0.83180178 1 0 0.122798 0 0.946536 0 0 0.141612 0 1.007003 0 0 0.143596 0 1.005667 0 0.109724 0 0.118366 0.140096 0 1.008069 0
77
+ H H28 1 0.33168909 0.23513015 0.29632468 1 0 0.102739 0 0.950569 0 0 0.12514 0 1.014047 0 0 0.125658 0 1.013599 0 0.089338 0 0.1042 0.124693 0 1.014455 0
78
+ H H29 1 0.09581590 0.76423067 0.20367707 1 0 0.10251 0 0.950098 0 0 0.125002 0 1.013622 0 0 0.125519 0 1.01315 0 0.057841 0 0.103712 0.124551 0 1.014022 0
79
+ H H30 1 0.66831025 0.76487084 0.70367771 1 0 0.10272 0 0.95066 0 0 0.125097 0 1.014144 0 0 0.125614 0 1.013696 0 0.089339 0 0.104175 0.124651 0 1.014549 0
80
+ H H31 1 0.90418679 0.23576574 0.79631873 1 0 0.102496 0 0.950129 0 0 0.125002 0 1.013647 0 0 0.125517 0 1.013178 0 0.057893 0 0.103708 0.124549 0 1.014048 0
81
+ H H32 1 0.22701920 0.36948413 0.95432156 1 0 0.135156 0 0.926671 0 0 0.151232 0 0.989307 0 0 0.153332 0 0.98765 0 0.108367 0 0.118014 0.149638 0 0.990597 0
82
+ H H33 1 0.85765709 0.63037325 0.54592641 1 0 0.13499 0 0.926808 0 0 0.150818 0 0.989889 0 0 0.152925 0 0.988237 0 0.110734 0 0.117398 0.149213 0 0.991175 0
83
+ H H34 1 0.77299858 0.63051992 0.04567775 1 0 0.135184 0 0.926683 0 0 0.151293 0 0.98929 0 0 0.153393 0 0.98763 0 0.10848 0 0.118008 0.149695 0 0.990585 0
84
+ H H35 1 0.14233134 0.36962469 0.45407375 1 0 0.134993 0 0.92686 0 0 0.150846 0 0.989905 0 0 0.152951 0 0.988258 0 0.110774 0 0.117401 0.149243 0 0.991191 0
85
+ H H36 1 0.97994385 0.25573183 0.93408963 1 0 0.116934 0 0.947754 0 0 0.137734 0 1.008946 0 0 0.138103 0 1.009768 0 0.119513 0 0.114238 0.137327 0 1.008516 0
86
+ H H37 1 0.72416997 0.74409575 0.56602943 1 0 0.116941 0 0.948959 0 0 0.137489 0 1.010368 0 0 0.137846 0 1.011199 0 0.104585 0 0.114099 0.137085 0 1.009934 0
87
+ H H38 1 0.02007692 0.74427069 0.06591063 1 0 0.117215 0 0.947653 0 0 0.137922 0 1.008927 0 0 0.138289 0 1.009756 0 0.119423 0 0.114335 0.137515 0 1.008497 0
88
+ H H39 1 0.27581887 0.25590677 0.43397083 1 0 0.116995 0 0.948909 0 0 0.137562 0 1.010312 0 0 0.137921 0 1.011134 0 0.104676 0 0.114131 0.137159 0 1.009879 0
89
+ H H40 1 0.30206028 0.24981824 0.90690487 1 0 0.108224 0 0.939153 0 0 0.126658 0 1.007003 0 0 0.127236 0 1.006588 0 0.091684 0 0.107891 0.126096 0 1.007446 0
90
+ H H41 1 0.05218253 0.75012087 0.59323979 1 0 0.10855 0 0.940597 0 0 0.127087 0 1.008116 0 0 0.127669 0 1.007678 0 0.08543 0 0.108003 0.12652 0 1.008568 0
91
+ H H42 1 0.69796010 0.75018351 0.09309646 1 0 0.108254 0 0.939203 0 0 0.126699 0 1.007026 0 0 0.127279 0 1.006609 0 0.091669 0 0.107878 0.126138 0 1.007467 0
92
+ H H43 1 0.94781832 0.24987936 0.40675659 1 0 0.108627 0 0.940547 0 0 0.127152 0 1.008096 0 0 0.127733 0 1.007657 0 0.085326 0 0.108029 0.126586 0 1.008547 0
93
+ C C44 1 0.05849157 0.48535098 0.14374002 1 0 -0.156963 0 3.624775 0 0 -0.262206 0 3.879368 0 0 -0.257264 0 3.886412 0 0.18006 0 -0.14469 -0.26521 0 3.874535 0
94
+ C C45 1 0.57319139 0.51442083 0.35626922 1 0 -0.158777 0 3.626341 0 0 -0.264006 0 3.880711 0 0 -0.259045 0 3.887781 0 0.206907 0 -0.146006 -0.267019 0 3.875887 0
95
+ C C46 1 0.94151644 0.51465230 0.85626330 1 0 -0.156947 0 3.624703 0 0 -0.262222 0 3.879319 0 0 -0.257286 0 3.886378 0 0.179967 0 -0.14467 -0.265215 0 3.874478 0
96
+ C C47 1 0.42679962 0.48557100 0.64373238 1 0 -0.159009 0 3.626449 0 0 -0.264206 0 3.880837 0 0 -0.259245 0 3.887906 0 0.206891 0 -0.146055 -0.267221 0 3.876015 0
97
+ C C48 1 0.80650311 0.35558594 0.20758439 1 0 0.606027 0 3.840848 0 0 0.534182 0 4.148662 0 0 0.568238 0 4.147402 0 1.735745 0 0.332166 0.511345 0 4.148799 0
98
+ C C49 1 0.45088686 0.64423553 0.29249483 1 0 0.60423 0 3.844232 0 0 0.532881 0 4.151088 0 0 0.566962 0 4.149834 0 1.769731 0 0.332139 0.510033 0 4.151213 0
99
+ C C50 1 0.19349210 0.64441429 0.79241848 1 0 0.606175 0 3.840809 0 0 0.534357 0 4.148594 0 0 0.568415 0 4.147325 0 1.735623 0 0.332263 0.511519 0 4.148737 0
100
+ C C51 1 0.54911395 0.35576088 0.70750570 1 0 0.604453 0 3.843776 0 0 0.533014 0 4.150801 0 0 0.567097 0 4.149542 0 1.769687 0 0.332212 0.510166 0 4.150929 0
101
+ C C52 1 0.53482875 0.24128132 0.28304737 1 0 -0.155873 0 3.629276 0 0 -0.264905 0 3.882449 0 0 -0.259657 0 3.889287 0 0.22241 0 -0.139559 -0.268137 0 3.877697 0
102
+ C C53 1 0.29302411 0.75834993 0.21700503 1 0 -0.155045 0 3.63208 0 0 -0.263149 0 3.885042 0 0 -0.257959 0 3.891866 0 0.247771 0 -0.137725 -0.266358 0 3.880344 0
103
+ C C54 1 0.46517699 0.75872120 0.71695348 1 0 -0.155815 0 3.629232 0 0 -0.264668 0 3.8824 0 0 -0.259419 0 3.889242 0 0.222467 0 -0.139471 -0.267892 0 3.877655 0
104
+ C C55 1 0.70697708 0.24164724 0.78299206 1 0 -0.154942 0 3.631804 0 0 -0.263064 0 3.884798 0 0 -0.257874 0 3.891623 0 0.247724 0 -0.137745 -0.266271 0 3.8801 0
105
+ C C56 1 0.40932646 0.25780131 0.14599586 1 0 0.305469 0 3.81636 0 0 0.256997 0 4.095427 0 0 0.275172 0 4.11205 0 0.883215 0 0.220044 0.244943 0 4.084123 0
106
+ C C57 1 0.15150846 0.74196057 0.35414872 1 0 0.305096 0 3.819006 0 0 0.256397 0 4.097907 0 0 0.274547 0 4.114538 0 0.890182 0 0.219212 0.24435 0 4.086587 0
107
+ C C58 1 0.59068117 0.74220120 0.85400440 1 0 0.305362 0 3.816293 0 0 0.256867 0 4.095442 0 0 0.275044 0 4.112068 0 0.8832 0 0.219993 0.244814 0 4.084138 0
108
+ C C59 1 0.84848296 0.25803584 0.64584532 1 0 0.304757 0 3.819452 0 0 0.256239 0 4.098114 0 0 0.274389 0 4.114744 0 0.89028 0 0.219128 0.24419 0 4.086798 0
109
+ C C60 1 0.44460232 0.30478991 0.07995746 1 0 -0.134185 0 3.768335 0 0 -0.148999 0 4.035616 0 0 -0.15966 0 4.05679 0 0.440237 0 0.07365 -0.142415 0 4.021906 0
110
+ C C61 1 0.13990258 0.69500558 0.42019217 1 0 -0.132945 0 3.767127 0 0 -0.147278 0 4.033713 0 0 -0.158014 0 4.054999 0 0.46344 0 0.074281 -0.140644 0 4.019928 0
111
+ C C62 1 0.55541695 0.69521337 0.92004174 1 0 -0.133985 0 3.768221 0 0 -0.14881 0 4.035496 0 0 -0.159483 0 4.05669 0 0.440042 0 0.073716 -0.142226 0 4.021784 0
112
+ C C63 1 0.86007793 0.30498777 0.57979905 1 0 -0.133109 0 3.767311 0 0 -0.147317 0 4.033694 0 0 -0.15805 0 4.054977 0 0.484884 0 0.074279 -0.140684 0 4.019911 0
113
+ C C64 1 0.66297146 0.38223794 0.07286073 1 0 0.492479 0 3.892488 0 0 0.444298 0 4.182397 0 0 0.475209 0 4.181655 0 1.334499 0 0.232857 0.423559 0 4.1825 0
114
+ C C65 1 0.28091643 0.61752928 0.42723982 1 0 0.491435 0 3.892993 0 0 0.443282 0 4.183078 0 0 0.474178 0 4.182396 0 1.319279 0 0.23392 0.42256 0 4.183125 0
115
+ C C66 1 0.33704705 0.61776381 0.92714118 1 0 0.492425 0 3.892422 0 0 0.444289 0 4.182299 0 0 0.475206 0 4.18155 0 1.334713 0 0.232868 0.423551 0 4.182401 0
116
+ C C67 1 0.71904335 0.38245643 0.57275437 1 0 0.491417 0 3.892919 0 0 0.443153 0 4.18312 0 0 0.474049 0 4.182442 0 1.297414 0 0.233841 0.422432 0 4.183162 0
117
+ C C68 1 0.18202264 0.28666566 0.95091338 1 0 -0.167274 0 3.582265 0 0 -0.27206 0 3.828451 0 0 -0.26839 0 3.835759 0 0.232773 0 -0.124183 -0.274225 0 3.823536 0
118
+ C C69 1 0.89535695 0.71317261 0.54924385 1 0 -0.168379 0 3.585437 0 0 -0.272806 0 3.831298 0 0 -0.269156 0 3.838632 0 0.250707 0 -0.124276 -0.274953 0 3.826385 0
119
+ C C70 1 0.81799851 0.71333762 0.04908758 1 0 -0.167576 0 3.582293 0 0 -0.272339 0 3.828511 0 0 -0.268674 0 3.835828 0 0.232474 0 -0.124259 -0.274502 0 3.823599 0
120
+ C C71 1 0.10462963 0.28682914 0.45075571 1 0 -0.168564 0 3.585389 0 0 -0.27303 0 3.831323 0 0 -0.269377 0 3.838653 0 0.25063 0 -0.124324 -0.275181 0 3.826415 0
121
+ C C72 1 0.07937902 0.19351428 0.06400244 1 0 0.214395 0 3.555697 0 0 0.137215 0 3.837951 0 0 0.155972 0 3.844822 0 0.985257 0 0.166347 0.124919 0 3.833185 0
122
+ C C73 1 0.88556323 0.80613378 0.43609437 1 0 0.213189 0 3.556164 0 0 0.135094 0 3.839122 0 0 0.153749 0 3.845991 0 0.981341 0 0.165854 0.122875 0 3.834324 0
123
+ C C74 1 0.92063201 0.80649130 0.93599593 1 0 0.214273 0 3.555628 0 0 0.136984 0 3.837886 0 0 0.155743 0 3.844755 0 0.984981 0 0.16617 0.124691 0 3.833118 0
124
+ C C75 1 0.11443459 0.19386416 0.56390520 1 0 0.213063 0 3.556389 0 0 0.134976 0 3.839392 0 0 0.153635 0 3.846258 0 0.980835 0 0.165822 0.122757 0 3.834596 0
125
+ N N76 1 0.83409633 0.40289539 0.14073491 1 0 -0.267825 0 3.371876 0 0 -0.1796 0 3.612433 0 0 -0.20433 0 3.630572 0 -1.124956 0 -0.24971 -0.16305 0 3.599704 0
126
+ N N77 1 0.43138177 0.59694289 0.35935214 1 0 -0.264865 0 3.370353 0 0 -0.177312 0 3.6112 0 0 -0.202008 0 3.629349 0 -1.133801 0 -0.249504 -0.160783 0 3.598449 0
127
+ N N78 1 0.16591168 0.59710790 0.85926841 1 0 -0.267775 0 3.371804 0 0 -0.179573 0 3.612356 0 0 -0.204302 0 3.630489 0 -1.124656 0 -0.249787 -0.163023 0 3.599624 0
128
+ N N79 1 0.56859870 0.40304665 0.64064499 1 0 -0.264754 0 3.370309 0 0 -0.177157 0 3.611201 0 0 -0.201849 0 3.629348 0 -1.133335 0 -0.249497 -0.16063 0 3.598447 0
129
+ N N80 1 0.58179670 0.28306144 0.20996966 1 0 -0.218059 0 3.457483 0 0 -0.129806 0 3.699629 0 0 -0.152584 0 3.719532 0 -1.196248 0 -0.249338 -0.114485 0 3.685663 0
130
+ N N81 1 0.29858155 0.71671572 0.29014182 1 0 -0.218721 0 3.460587 0 0 -0.130239 0 3.701952 0 0 -0.153047 0 3.721915 0 -1.202439 0 -0.249399 -0.114898 0 3.687946 0
131
+ N N82 1 0.41820529 0.71694108 0.79003119 1 0 -0.218174 0 3.457414 0 0 -0.129899 0 3.699513 0 0 -0.152678 0 3.719415 0 -1.196068 0 -0.249353 -0.114576 0 3.685544 0
132
+ N N83 1 0.70141252 0.28328221 0.70985421 1 0 -0.218514 0 3.460388 0 0 -0.130116 0 3.701816 0 0 -0.152925 0 3.72178 0 -1.202475 0 -0.249301 -0.114775 0 3.687811 0
133
+ N N84 1 0.23001041 0.26336120 0.02937423 1 0 -0.004753 0 3.560254 0 0 0.088317 0 3.782244 0 0 0.075702 0 3.8079 0 -1.209139 0 -0.225731 0.096573 0 3.764982 0
134
+ N N85 1 0.96666719 0.73637776 0.47075333 1 0 -0.004517 0 3.558991 0 0 0.088223 0 3.781645 0 0 0.075673 0 3.807263 0 -1.210165 0 -0.22618 0.096435 0 3.764403 0
135
+ N N86 1 0.77000438 0.73664437 0.97062649 1 0 -0.004924 0 3.560268 0 0 0.088216 0 3.782215 0 0 0.075605 0 3.807871 0 -1.208757 0 -0.22571 0.096472 0 3.764952 0
136
+ N N87 1 0.03331554 0.26361253 0.52924037 1 0 -0.00424 0 3.558902 0 0 0.08848 0 3.781515 0 0 0.075931 0 3.807129 0 -1.210097 0 -0.226107 0.096692 0 3.764274 0
137
+ N N88 1 0.18152264 0.18853651 0.13566434 1 0 -0.356668 0 3.194382 0 0 -0.274342 0 3.480154 0 0 -0.296724 0 3.491882 0 -1.175126 0 -0.334315 -0.259239 0 3.471892 0
138
+ N N89 1 0.99264252 0.81110620 0.36442577 1 0 -0.356372 0 3.196453 0 0 -0.273609 0 3.482152 0 0 -0.295782 0 3.493525 0 -1.169862 0 -0.333817 -0.258587 0 3.474011 0
139
+ N N90 1 0.81847750 0.81146983 0.86433532 1 0 -0.356519 0 3.194243 0 0 -0.274233 0 3.480124 0 0 -0.296614 0 3.491853 0 -1.175323 0 -0.334218 -0.259131 0 3.471863 0
140
+ N N91 1 0.00735534 0.18889555 0.63557202 1 0 -0.356216 0 3.19669 0 0 -0.27361 0 3.482458 0 0 -0.295783 0 3.493828 0 -1.169476 0 -0.333826 -0.25859 0 3.474318 0
141
+ N N92 1 0.54679944 0.96814509 0.09735362 1 0 0.685954 0 4.141793 0 0 0.717216 0 4.430647 0 0 0.745249 0 4.43764 0 0.823686 0 0.090891 0.697998 0 4.425394 0
142
+ N N93 1 0.57911488 0.03188493 0.40280293 1 0 0.684738 0 4.147318 0 0 0.71732 0 4.434882 0 0 0.74559 0 4.441933 0 0.809584 0 0.089732 0.69824 0 4.429456 0
143
+ N N94 1 0.45319768 0.03185896 0.90264628 1 0 0.686049 0 4.141402 0 0 0.717279 0 4.430282 0 0 0.745311 0 4.437272 0 0.823655 0 0.090973 0.698062 0 4.425033 0
144
+ N N95 1 0.42088746 0.96811453 0.59720159 1 0 0.685348 0 4.146858 0 0 0.71769 0 4.434638 0 0 0.745961 0 4.441683 0 0.809558 0 0.089773 0.698552 0 4.42929 0
145
+ O O96 1 0.97150281 0.37739539 0.26270466 1 0 -0.549424 0 1.898096 0 0 -0.507913 0 2.117386 0 0 -0.527311 0 2.111135 0 -1.124102 0 -0.300041 -0.494485 0 2.121219 0
146
+ O O97 1 0.59386990 0.62235732 0.23732825 1 0 -0.549298 0 1.901273 0 0 -0.507392 0 2.11951 0 0 -0.526848 0 2.113327 0 -1.153278 0 -0.30005 -0.493953 0 2.123345 0
147
+ O O98 1 0.02850704 0.62260407 0.73729868 1 0 -0.549498 0 1.898244 0 0 -0.508007 0 2.117554 0 0 -0.527405 0 2.111302 0 -1.123969 0 -0.300085 -0.494579 0 2.12139 0
148
+ O O99 1 0.40613206 0.37764137 0.76267497 1 0 -0.549449 0 1.901054 0 0 -0.507483 0 2.119336 0 0 -0.526938 0 2.113144 0 -1.153322 0 -0.300097 -0.494043 0 2.123173 0
149
+ O O100 1 0.70649837 0.42724032 0.01585749 1 0 -0.503406 0 1.935764 0 0 -0.461773 0 2.150495 0 0 -0.480741 0 2.144241 0 -1.131719 0 -0.279437 -0.448732 0 2.154475 0
150
+ O O101 1 0.27936058 0.57249406 0.48420982 1 0 -0.502824 0 1.938651 0 0 -0.461158 0 2.153512 0 0 -0.480091 0 2.147235 0 -1.133918 0 -0.279684 -0.448146 0 2.15752 0
151
+ O O102 1 0.29352466 0.57276296 0.98414348 1 0 -0.503419 0 1.935913 0 0 -0.461832 0 2.150673 0 0 -0.480798 0 2.144409 0 -1.131881 0 -0.279466 -0.448795 0 2.154659 0
152
+ O O103 1 0.72056460 0.42748631 0.51577473 1 0 -0.50283 0 1.938376 0 0 -0.461179 0 2.153356 0 0 -0.480129 0 2.147106 0 -1.133927 0 -0.279616 -0.448167 0 2.157359 0
153
+ O O104 1 0.55148628 0.05105424 0.14839703 1 0 -0.491956 0 1.836988 0 0 -0.466261 0 2.076295 0 0 -0.485145 0 2.070909 0 -0.574635 0 -0.213656 -0.452436 0 2.079476 0
154
+ O O105 1 0.50015929 0.94888946 0.35192112 1 0 -0.490872 0 1.835354 0 0 -0.466308 0 2.074947 0 0 -0.485249 0 2.069366 0 -0.569099 0 -0.212941 -0.45254 0 2.078153 0
155
+ O O106 1 0.44850370 0.94895058 0.85160357 1 0 -0.491923 0 1.836992 0 0 -0.466208 0 2.076294 0 0 -0.485092 0 2.070909 0 -0.574446 0 -0.213572 -0.452382 0 2.079474 0
156
+ O O107 1 0.49983331 0.05111306 0.64807796 1 0 -0.491054 0 1.835428 0 0 -0.46638 0 2.075043 0 0 -0.485319 0 2.069462 0 -0.569122 0 -0.212906 -0.452573 0 2.078218 0
157
+ O O108 1 0.33774875 0.90648292 0.07728146 1 0 -0.458438 0 1.746499 0 0 -0.446941 0 1.959793 0 0 -0.46144 0 1.954299 0 -0.534399 0 -0.195686 -0.436523 0 1.963399 0
158
+ O O109 1 0.43216569 0.09369301 0.42296956 1 0 -0.456993 0 1.747118 0 0 -0.446629 0 1.96041 0 0 -0.461202 0 1.954903 0 -0.537129 0 -0.195359 -0.436282 0 1.963982 0
159
+ O O110 1 0.66225174 0.09352036 0.92271892 1 0 -0.458411 0 1.746323 0 0 -0.446989 0 1.959691 0 0 -0.461485 0 1.954194 0 -0.534494 0 -0.195776 -0.436569 0 1.963292 0
160
+ O O111 1 0.56784906 0.90630874 0.57703590 1 0 -0.457241 0 1.746947 0 0 -0.446785 0 1.960287 0 0 -0.461359 0 1.954782 0 -0.537174 0 -0.195377 -0.43642 0 1.963877 0
161
+ O O112 1 0.75676448 0.94965950 0.06901015 1 0 -0.448307 0 1.77656 0 0 -0.430808 0 2.000898 0 0 -0.44764 0 1.995995 0 -0.53516 0 -0.191577 -0.418608 0 2.00394 0
162
+ O O113 1 0.80781490 0.05027197 0.43093579 1 0 -0.449355 0 1.781378 0 0 -0.430979 0 2.004188 0 0 -0.447954 0 1.999337 0 -0.523906 0 -0.191467 -0.418806 0 2.007164 0
163
+ O O114 1 0.24323455 0.05034836 0.93099032 1 0 -0.448519 0 1.776457 0 0 -0.430845 0 2.00062 0 0 -0.447677 0 1.995716 0 -0.535188 0 -0.191634 -0.418646 0 2.003665 0
164
+ O O115 1 0.19217681 0.94971374 0.56907433 1 0 -0.449627 0 1.781363 0 0 -0.431116 0 2.00416 0 0 -0.448091 0 1.999306 0 -0.523829 0 -0.191506 -0.418926 0 2.007159 0
qmof_database/relaxed_structures/qmof-06d4779.cif ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH24C45(BrO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.96824055
5
+ _cell_length_b 23.50762829
6
+ _cell_length_c 23.52659768
7
+ _cell_angle_alpha 60.04202440
8
+ _cell_angle_beta 86.91004351
9
+ _cell_angle_gamma 86.57260657
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH24C45(BrO2)3
12
+ _chemical_formula_sum 'Al1 H24 C45 Br3 O6'
13
+ _cell_volume 1897.29488522
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 0.98865652 0.49962980 0.50057665 1 2.505016 0 0.422604 1.601518 0 2.566044 0
35
+ H H1 1 0.51339818 0.32174210 0.68056384 1 0.08096 0 0.10812 0.113181 0 0.98405 0
36
+ H H2 1 0.51229265 0.25831945 0.80212709 1 0.061137 0 0.100293 0.097815 0 1.008325 0
37
+ H H3 1 0.82359895 0.22598561 0.89183870 1 0.061642 0 0.099017 0.09668 0 1.00888 0
38
+ H H4 1 0.83672974 0.16528963 0.01213862 1 0.093282 0 0.098332 0.097372 0 1.005675 0
39
+ H H5 1 0.47601173 0.80494971 0.25432278 1 0.053641 0 0.100759 0.110979 0 1.014801 0
40
+ H H6 1 0.23152980 0.89858301 0.22402709 1 0.054442 0 0.10071 0.101945 0 1.004152 0
41
+ H H7 1 0.24454363 0.01824966 0.16455050 1 0.051946 0 0.099004 0.098275 0 1.008026 0
42
+ H H8 1 0.52587840 0.10594828 0.10520228 1 0.04807 0 0.096786 0.09282 0 1.033845 0
43
+ H H9 1 0.54906339 0.67880983 0.49631267 1 0.118734 0 0.108587 0.113985 0 0.986206 0
44
+ H H10 1 0.54577333 0.80020248 0.43930453 1 0.051547 0 0.101034 0.099651 0 1.008575 0
45
+ H H11 1 0.79860051 0.89131490 0.37898634 1 0.058509 0 0.099259 0.09729 0 1.011321 0
46
+ H H12 1 0.81072636 0.01105444 0.31953272 1 0.051221 0 0.098978 0.098312 0 1.007624 0
47
+ H H13 1 0.55552265 0.25444871 0.43920442 1 0.055312 0 0.100817 0.110626 0 1.014387 0
48
+ H H14 1 0.26232486 0.22768282 0.38056010 1 0.038776 0 0.100505 0.101502 0 1.003716 0
49
+ H H15 1 0.26026290 0.16737824 0.32075880 1 0.066439 0 0.099168 0.09836 0 1.005955 0
50
+ H H16 1 0.54854965 0.10527564 0.28808770 1 0.016663 0 0.097166 0.093824 0 1.033419 0
51
+ H H17 1 0.59366748 0.49736118 0.32239892 1 0.037735 0 0.108336 0.112512 0 0.986545 0
52
+ H H18 1 0.58605268 0.44009924 0.25813119 1 0.01374 0 0.10062 0.098834 0 1.007162 0
53
+ H H19 1 0.85507553 0.37677175 0.22336970 1 0.072193 0 0.099346 0.097206 0 1.009406 0
54
+ H H20 1 0.85249206 0.31638499 0.16352805 1 0.064726 0 0.098402 0.097563 0 1.008541 0
55
+ H H21 1 0.50690437 0.44031277 0.80554136 1 0.055098 0 0.10099 0.111275 0 1.011139 0
56
+ H H22 1 0.20555135 0.37978030 0.89856461 1 0.04848 0 0.100258 0.100733 0 1.00212 0
57
+ H H23 1 0.21968536 0.31916169 0.01879691 1 0.053281 0 0.098151 0.097023 0 1.007489 0
58
+ H H24 1 0.54956269 0.28812780 0.10570323 1 0.017744 0 0.096823 0.092624 0 1.033163 0
59
+ C C25 1 0.47835194 0.45080209 0.60139253 1 1.578018 0 0.277234 0.66943 0 4.057117 0
60
+ C C26 1 0.52466871 0.44785861 0.45117611 1 1.580558 0 0.275922 0.667726 0 4.0583 0
61
+ C C27 1 0.47536537 0.60045554 0.44825611 1 1.636918 0 0.276506 0.666855 0 4.057604 0
62
+ C C28 1 0.50647661 0.34719039 0.70874379 1 0.057167 0 -0.078566 -0.072759 0 3.974127 0
63
+ C C29 1 0.50999484 0.31185373 0.77685170 1 -0.06505 0 -0.092631 -0.139544 0 3.997317 0
64
+ C C30 1 0.68416991 0.24618173 0.91940289 1 -0.129845 0 -0.09083 -0.125754 0 3.999886 0
65
+ C C31 1 0.69134583 0.21176274 0.98754998 1 -0.085494 0 -0.091933 -0.125986 0 3.996346 0
66
+ C C32 1 0.46095192 0.71034075 0.34071092 1 -0.093299 0 -0.005744 0.113359 0 3.934195 0
67
+ C C33 1 0.47889267 0.77843796 0.30771301 1 0.004542 0 -0.097036 -0.188471 0 3.967154 0
68
+ C C34 1 0.36764151 0.92262252 0.24471365 1 0.027265 0 -0.091159 -0.123919 0 3.99449 0
69
+ C C35 1 0.37455273 0.99073979 0.21089603 1 -0.121524 0 -0.091148 -0.12525 0 3.996212 0
70
+ C C36 1 0.48712947 0.41612218 0.67454971 1 0.00036 0 -0.011475 -0.07632 0 3.931836 0
71
+ C C37 1 0.50610785 0.34446661 0.81329904 1 0.04234 0 -0.003538 0.087684 0 3.999751 0
72
+ C C38 1 0.51442354 0.30782130 0.88560432 1 0.020775 0 -0.009112 0.059738 0 4.004694 0
73
+ C C39 1 0.52963491 0.23751458 0.02490648 1 -0.031627 0 -0.008006 0.066644 0 3.997427 0
74
+ C C40 1 0.53745529 0.20109813 0.09726113 1 0.020858 0 -0.007547 0.081301 0 4.024878 0
75
+ C C41 1 0.53371872 0.13234654 0.13221270 1 0.030543 0 -0.088918 -0.177472 0 3.933683 0
76
+ C C42 1 0.52642072 0.70744940 0.44316045 1 -0.073763 0 -0.077997 -0.07039 0 3.97459 0
77
+ C C43 1 0.52932133 0.77552781 0.41079412 1 0.065979 0 -0.093142 -0.141524 0 3.99575 0
78
+ C C44 1 0.66871742 0.91871062 0.33266600 1 -0.098863 0 -0.091127 -0.126454 0 3.999922 0
79
+ C C45 1 0.67517405 0.98687588 0.29887885 1 -0.056205 0 -0.091427 -0.124879 0 3.996025 0
80
+ C C46 1 0.54139445 0.34085101 0.44809898 1 -0.15248 0 -0.00649 0.112559 0 3.935517 0
81
+ C C47 1 0.55157367 0.30794543 0.41261887 1 -0.011564 0 -0.097207 -0.189111 0 3.972143 0
82
+ C C48 1 0.40011286 0.24680239 0.33363236 1 -0.049822 0 -0.091151 -0.123073 0 3.994285 0
83
+ C C49 1 0.39923450 0.21249125 0.29975455 1 -0.002892 0 -0.091044 -0.124916 0 3.997268 0
84
+ C C50 1 0.48609970 0.67344605 0.40915778 1 -0.018508 0 -0.011826 -0.078251 0 3.929138 0
85
+ C C51 1 0.50753073 0.81250596 0.34206575 1 -0.04508 0 -0.002017 0.08977 0 3.995729 0
86
+ C C52 1 0.51510487 0.88485964 0.30637036 1 0.012263 0 -0.009708 0.05911 0 4.001625 0
87
+ C C53 1 0.52887653 0.02457212 0.23711015 1 0.006231 0 -0.007883 0.064007 0 3.996115 0
88
+ C C54 1 0.53712029 0.09699641 0.20097578 1 0.009504 0 -0.007765 0.081123 0 4.022859 0
89
+ C C55 1 0.54625990 0.13204637 0.23463443 1 -0.001748 0 -0.089467 -0.177504 0 3.931239 0
90
+ C C56 1 0.58006211 0.44401134 0.34734460 1 -0.007295 0 -0.077468 -0.070361 0 3.9708 0
91
+ C C57 1 0.57978502 0.41155945 0.31159351 1 0.062801 0 -0.092525 -0.138699 0 3.991796 0
92
+ C C58 1 0.71693306 0.33158743 0.24453012 1 0.001367 0 -0.090928 -0.124642 0 3.999699 0
93
+ C C59 1 0.71581127 0.29726515 0.21060660 1 -0.081382 0 -0.092261 -0.126225 0 3.996163 0
94
+ C C60 1 0.48183079 0.44857195 0.71092005 1 -0.174393 0 -0.006817 0.110972 0 3.937725 0
95
+ C C61 1 0.49616791 0.41346769 0.77906987 1 0.094772 0 -0.096229 -0.187362 0 3.966741 0
96
+ C C62 1 0.35171720 0.33343230 0.92302452 1 -0.126291 0 -0.090268 -0.121886 0 3.992935 0
97
+ C C63 1 0.35939402 0.29907828 0.99113658 1 0.04992 0 -0.091517 -0.126688 0 3.996434 0
98
+ C C64 1 0.55238082 0.40952312 0.41612189 1 0.074554 0 -0.011662 -0.077718 0 3.929764 0
99
+ C C65 1 0.56323391 0.34275679 0.34366389 1 0.008544 0 -0.002692 0.087681 0 3.998667 0
100
+ C C66 1 0.55974292 0.30706441 0.30694895 1 -0.007623 0 -0.009052 0.058461 0 4.003353 0
101
+ C C67 1 0.55698024 0.23694362 0.23741762 1 -0.070974 0 -0.008343 0.063357 0 3.999606 0
102
+ C C68 1 0.55125259 0.20080834 0.20113951 1 -0.048059 0 -0.006622 0.0832 0 4.024615 0
103
+ C C69 1 0.54655493 0.23462783 0.13240047 1 -0.001474 0 -0.089858 -0.17962 0 3.934905 0
104
+ Br Br70 1 0.53892252 0.28884469 0.54127842 1 -0.045952 0 0.014436 -0.076743 0 1.468036 0
105
+ Br Br71 1 0.48014789 0.54188939 0.66888200 1 -0.048715 0 0.014583 -0.076518 0 1.466255 0
106
+ Br Br72 1 0.42505779 0.66998027 0.28857815 1 -0.058128 0 0.014955 -0.076254 0 1.471041 0
107
+ O O73 1 0.24422568 0.57231234 0.43724712 1 -1.242466 0 -0.231773 -0.589854 0 2.411465 0
108
+ O O74 1 0.22984396 0.49022847 0.57354783 1 -1.248622 0 -0.230677 -0.588313 0 2.395178 0
109
+ O O75 1 0.27601004 0.43668775 0.49136204 1 -1.253703 0 -0.232423 -0.594766 0 2.414168 0
110
+ O O76 1 0.69846402 0.57108502 0.49183226 1 -1.260727 0 -0.238272 -0.601352 0 2.378855 0
111
+ O O77 1 0.74591054 0.49037906 0.43717743 1 -1.244158 0 -0.235775 -0.591041 0 2.354809 0
112
+ O O78 1 0.72052804 0.43678757 0.57206671 1 -1.257889 0 -0.236642 -0.595262 0 2.365998 0
qmof_database/relaxed_structures/qmof-09f8fe4.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH18C21(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.49981525
5
+ _cell_length_b 10.20613245
6
+ _cell_length_c 11.07907568
7
+ _cell_angle_alpha 77.80797383
8
+ _cell_angle_beta 83.43097042
9
+ _cell_angle_gamma 65.47832464
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH18C21(NO2)2
12
+ _chemical_formula_sum 'Mn2 H36 C42 N4 O8'
13
+ _cell_volume 954.82502045
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 0.46745197 0.86060298 0.38262289 1 1.094269 -4.786903 1.863958 -4.66 0.920822 -4.698309 2.379419 -4.505 0.980585 -4.755533 2.307415 -4.58 0.60685 0.874529 -4.633551 2.433934 -4.426
45
+ Mn Mn1 1 0.53255082 0.13939754 0.61737705 1 1.094277 4.786904 1.863917 4.66 0.920818 4.698316 2.379395 4.505 0.980581 4.755539 2.307394 4.58 0.606846 0.874556 4.633561 2.433841 4.426
46
+ H H2 1 0.41159211 0.42585135 0.41656100 1 0.115543 -0.00015 0.963657 0.0 0.12066 -9.5e-05 1.035892 0.0 0.125002 -0.000109 1.031825 0.0 0.110683 0.117357 -4e-05 1.039085 0.0
47
+ H H3 1 0.58840952 0.57414697 0.58344491 1 0.115526 0.000155 0.963718 0.0 0.12065 9.6e-05 1.035942 0.0 0.124992 0.000109 1.031876 0.0 0.110697 0.117346 4e-05 1.039145 0.0
48
+ H H4 1 0.31081885 0.25844174 0.12728256 1 0.096545 0.000247 0.972403 0.0 0.105335 0.000193 1.04076 0.0 0.108798 0.000201 1.03826 0.0 0.101072 0.102837 0.000154 1.042368 0.0
49
+ H H5 1 0.68917585 0.74156327 0.87272192 1 0.096571 -0.000238 0.972443 0.0 0.105366 -0.000193 1.040764 0.0 0.108841 -0.000201 1.038248 0.0 0.101125 0.102875 -0.000154 1.042367 0.0
50
+ H H6 1 0.33552952 0.68028946 0.04899877 1 0.097902 0.000124 0.948838 0.0 0.108323 -2.5e-05 1.012435 0.0 0.112019 1.4e-05 1.009732 0.0 0.102375 0.105465 -5.2e-05 1.014586 0.0
51
+ H H7 1 0.66447596 0.31970984 0.95100653 1 0.097914 -0.000121 0.948797 0.0 0.108306 2.5e-05 1.012428 0.0 0.112001 -1.4e-05 1.009728 0.0 0.102365 0.105446 5.3e-05 1.014578 0.0
52
+ H H8 1 0.33806883 0.38511768 0.90564611 1 0.115289 -0.000128 0.946254 0.0 0.137435 -0.00017 1.004447 0.0 0.138408 -0.000173 1.005543 0.0 0.092957 0.136538 -0.000166 1.004008 0.0
53
+ H H9 1 0.66193117 0.61488723 0.09435510 1 0.115301 0.000119 0.94618 0.0 0.137447 0.00017 1.004389 0.0 0.138413 0.000172 1.005493 0.0 0.092928 0.136548 0.000166 1.003953 0.0
54
+ H H10 1 0.30727892 0.57259966 0.87858354 1 0.110475 3.4e-05 0.958446 0.0 0.130271 2.6e-05 1.021061 0.0 0.131215 2.3e-05 1.022613 0.0 0.090777 0.129532 2e-05 1.020168 0.0
55
+ H H11 1 0.69272264 0.42740409 0.12142044 1 0.110438 -3.8e-05 0.958558 0.0 0.130274 -2.6e-05 1.021089 0.0 0.131207 -2.3e-05 1.02267 0.0 0.090762 0.129535 -2e-05 1.020191 0.0
56
+ H H12 1 0.15264489 0.51849962 0.93334853 1 0.099646 4e-05 0.948897 0.0 0.121605 -6e-06 1.012668 0.0 0.122743 1.1e-05 1.012751 0.0 0.087629 0.121389 -2.9e-05 1.01127 0.0
57
+ H H13 1 0.84735517 0.48150525 0.06665539 1 0.099648 -3.7e-05 0.948863 0.0 0.121593 6e-06 1.01265 0.0 0.122733 -1.2e-05 1.01273 0.0 0.087632 0.121375 2.9e-05 1.011251 0.0
58
+ H H14 1 0.20433324 0.07582117 0.53393495 1 0.082206 -0.000545 0.970206 0.0 0.087871 -0.000959 1.038113 0.0 0.090538 -0.000825 1.035832 0.0 0.11555 0.086105 -0.001065 1.039351 0.0
59
+ H H15 1 0.79566756 0.92418159 0.46606208 1 0.082195 0.000525 0.970272 0.0 0.087895 0.000959 1.038142 0.0 0.090563 0.000825 1.035862 0.0 0.115558 0.086124 0.001065 1.039386 0.0
60
+ H H16 1 0.00048963 0.07609623 0.69738613 1 0.109564 -0.000354 0.945753 0.0 0.120415 -0.000405 1.004754 0.0 0.123368 -0.000347 1.004762 0.0 0.106992 0.118475 -0.000438 1.004559 0.0
61
+ H H17 1 0.99951526 0.92390427 0.30261089 1 0.109571 0.000354 0.945753 0.0 0.120431 0.000405 1.00474 0.0 0.123385 0.000348 1.004739 0.0 0.107004 0.118492 0.000438 1.004541 0.0
62
+ H H18 1 0.13610311 0.61832222 0.68958143 1 0.10405 -0.000246 0.947476 0.0 0.117061 -0.000265 1.002883 0.0 0.119839 -0.000214 1.00266 0.0 0.106917 0.114907 -0.000314 1.003498 0.0
63
+ H H19 1 0.86389396 0.38168176 0.31041215 1 0.104037 0.000223 0.947688 0.0 0.117028 0.000265 1.003096 0.0 0.119808 0.000214 1.002873 0.0 0.106907 0.114875 0.000314 1.003709 0.0
64
+ H H20 1 0.33145228 0.63677267 0.52652521 1 0.085497 -1e-05 0.969191 0.0 0.091199 -0.000241 1.037313 0.0 0.093751 -0.000177 1.034868 0.0 0.116889 0.089425 -0.00034 1.03894 -0.001
65
+ H H21 1 0.66854656 0.36323232 0.47347160 1 0.085475 1e-05 0.969082 0.0 0.091172 0.000241 1.037221 0.0 0.093727 0.000177 1.03477 0.0 0.116869 0.089396 0.00034 1.03885 0.001
66
+ H H22 1 0.82326592 0.92116686 0.78869855 1 0.110805 -0.00044 0.946826 0.0 0.126553 -0.000421 1.008548 0.0 0.128286 -0.000445 1.007662 0.0 0.10581 0.125099 -0.000421 1.00966 0.0
67
+ H H23 1 0.17673336 0.07883164 0.21129675 1 0.110829 0.000429 0.946776 0.0 0.126515 0.000421 1.008557 0.0 0.128257 0.000445 1.007666 0.0 0.1058 0.125063 0.000421 1.009666 0.0
68
+ H H24 1 0.93163534 0.73017292 0.82915379 1 0.070021 -9e-06 0.947132 0.0 0.087051 -6e-06 1.009932 0.0 0.087876 -3e-06 1.009919 0.0 0.090018 0.086609 -1.3e-05 1.009462 0.0
69
+ H H25 1 0.06836500 0.26982557 0.17084050 1 0.070035 2e-06 0.947182 0.0 0.087051 6e-06 1.009949 0.0 0.087883 3e-06 1.009939 0.0 0.090034 0.086609 1.3e-05 1.009478 0.0
70
+ H H26 1 0.99118318 0.96902766 0.91412249 1 0.084479 -4.1e-05 0.950267 0.0 0.102232 -8.6e-05 1.011954 0.0 0.102994 -7.8e-05 1.012549 0.0 0.098482 0.101765 -0.00012 1.011211 0.0
71
+ H H27 1 0.00880931 0.03097206 0.08587692 1 0.084469 7.1e-05 0.950305 0.0 0.102194 8.6e-05 1.012 0.0 0.102961 7.8e-05 1.012595 0.0 0.098482 0.101725 0.00012 1.011256 0.0
72
+ H H28 1 0.10047115 0.77948402 0.96043489 1 0.075012 2e-06 0.958817 0.0 0.09319 -1.6e-05 1.020939 0.0 0.09385 -1.4e-05 1.021334 0.0 0.092775 0.092581 -2.2e-05 1.020844 0.0
73
+ H H29 1 0.89952729 0.22051665 0.03956189 1 0.075055 2.7e-05 0.958764 0.0 0.093191 1.6e-05 1.020898 0.0 0.093858 1.4e-05 1.021291 0.0 0.092794 0.09258 2.2e-05 1.020801 0.0
74
+ H H30 1 0.49728800 0.04793450 0.13035320 1 0.072136 6.8e-05 0.975179 0.0 0.078193 -0.000198 1.045482 0.0 0.080408 -0.00011 1.043633 0.0 0.113892 0.076839 -0.000294 1.046281 -0.001
75
+ H H31 1 0.50270923 0.95205861 0.86964515 1 0.072023 -7.3e-05 0.975259 0.0 0.078084 0.000198 1.045566 0.0 0.080298 0.00011 1.043713 0.0 0.113852 0.076724 0.000294 1.046374 0.001
76
+ H H32 1 0.68428066 0.05656378 0.95283235 1 0.1267 -0.000429 0.978399 0.0 0.134758 -0.000439 1.040834 0.0 0.138917 -0.000439 1.038944 0.0 0.107554 0.131654 -0.000447 1.042518 0.0
77
+ H H33 1 0.31571617 0.94343041 0.04716764 1 0.126687 0.00043 0.97843 0.0 0.134765 0.000439 1.040821 0.0 0.138877 0.00044 1.039005 0.0 0.107547 0.131661 0.000447 1.0425 0.0
78
+ H H34 1 0.02350669 0.66300554 0.15602011 1 0.104529 -0.000211 0.970955 0.0 0.113944 -0.000251 1.032598 0.0 0.115991 -0.000196 1.034061 0.0 0.102432 0.112942 -0.000316 1.030768 0.0
79
+ H H35 1 0.97649249 0.33699074 0.84398014 1 0.104492 0.000206 0.970909 0.0 0.113898 0.000251 1.032581 0.0 0.115945 0.000196 1.034044 0.0 0.102401 0.112893 0.000316 1.030749 0.0
80
+ H H36 1 0.82093530 0.67199380 0.32415696 1 0.08259 -3.2e-05 0.917238 0.0 0.094497 -0.000407 0.97251 0.0 0.097306 -0.000258 0.969842 0.0 0.122268 0.09235 -0.000593 0.974663 0.0
81
+ H H37 1 0.17906389 0.32800248 0.67584418 1 0.082614 2.2e-05 0.917245 0.0 0.094493 0.000407 0.972543 0.0 0.097301 0.000258 0.969878 0.0 0.122276 0.092349 0.000593 0.974702 0.0
82
+ C C38 1 0.37760542 0.56414386 0.23629427 1 -0.055385 0.002236 3.781929 0.002 -0.029593 0.001764 4.018051 0.002 -0.03652 0.001921 4.038944 0.002 -0.018842 -0.026122 0.000788 4.005057 0.001
83
+ C C39 1 0.62239534 0.43585665 0.76371132 1 -0.055321 -0.002177 3.781759 -0.002 -0.029538 -0.001763 4.017879 -0.002 -0.03647 -0.001926 4.038777 -0.002 -0.01882 -0.026058 -0.000788 4.00487 -0.001
84
+ C C40 1 0.38504492 0.43866028 0.32059879 1 -0.082766 0.000724 3.700289 0.0 -0.121972 0.001148 3.949315 0.001 -0.119707 0.000503 3.967584 0.0 -0.080765 -0.124094 -0.001268 3.938817 -0.001
85
+ C C41 1 0.61495469 0.56134029 0.67940329 1 -0.082749 -0.000801 3.700142 -0.001 -0.12196 -0.00115 3.949167 -0.001 -0.119695 -0.00049 3.967437 0.0 -0.080773 -0.124081 0.001268 3.938673 0.001
86
+ C C42 1 0.35924270 0.32902385 0.28144452 1 -0.071268 7e-05 3.792468 0.0 -0.045229 0.000134 4.029146 0.0 -0.054434 0.000299 4.051568 0.0 -0.02311 -0.039674 -0.000753 4.015541 -0.001
87
+ C C43 1 0.64075349 0.67098004 0.71855911 1 -0.071409 -7e-06 3.792506 0.0 -0.045374 -0.000131 4.029205 0.0 -0.054583 -0.000307 4.051627 0.0 -0.023206 -0.039831 0.000753 4.015622 0.001
88
+ C C44 1 0.32801054 0.34566502 0.15721786 1 -0.12973 -0.002586 3.702051 -0.002 -0.163826 -0.003207 3.946359 -0.002 -0.162075 -0.00264 3.964071 -0.002 -0.089111 -0.164077 -0.000173 3.933499 0.0
89
+ C C45 1 0.67199039 0.65433766 0.84278639 1 -0.129666 0.002511 3.702092 0.002 -0.163772 0.003207 3.946408 0.002 -0.162026 0.002646 3.964108 0.002 -0.08906 -0.164026 0.000173 3.933557 0.0
90
+ C C46 1 0.31706423 0.47177592 0.07188296 1 0.125386 0.001034 3.781956 0.001 0.155576 0.000266 4.022877 0.001 0.154408 0.000539 4.046487 0.001 -0.014569 0.155943 -0.000197 4.006585 0.0
91
+ C C47 1 0.68293497 0.52822574 0.92811987 1 0.125357 -0.000987 3.782072 -0.001 0.155587 -0.000267 4.022919 -0.001 0.154419 -0.000541 4.046529 -0.001 -0.014594 0.155951 0.000197 4.006625 0.0
92
+ C C48 1 0.34121903 0.58122942 0.11322544 1 -0.124169 -0.003031 3.693109 -0.003 -0.157992 -0.003749 3.940735 -0.003 -0.156297 -0.003028 3.957498 -0.002 -0.084178 -0.158426 -0.000688 3.92946 -0.001
93
+ C C49 1 0.65878232 0.41877218 0.88677807 1 -0.124211 0.002981 3.693148 0.003 -0.158013 0.003748 3.940741 0.003 -0.156318 0.00303 3.957506 0.002 -0.084174 -0.158444 0.000688 3.929459 0.001
94
+ C C50 1 0.41100414 0.67806057 0.27837154 1 0.6205 -0.004055 3.933013 -0.002 0.573244 -0.007901 4.223354 -0.005 0.606756 -0.006405 4.218455 -0.004 0.200367 0.550626 -0.009703 4.224731 -0.006
95
+ C C51 1 0.58899883 0.32194212 0.72162707 1 0.620548 0.004035 3.932644 0.002 0.573311 0.007902 4.222952 0.005 0.606821 0.006402 4.218055 0.004 0.200364 0.550694 0.009702 4.224331 0.006
96
+ C C52 1 0.36677993 0.19447084 0.37125503 1 0.674176 0.004728 3.861691 0.004 0.618042 0.005584 4.1536 0.005 0.657114 0.00404 4.142795 0.004 0.225595 0.589506 0.008055 4.161244 0.007
97
+ C C53 1 0.63322307 0.80552644 0.62874370 1 0.674351 -0.004748 3.861731 -0.004 0.618226 -0.005585 4.153634 -0.005 0.657299 -0.004043 4.142827 -0.004 0.225682 0.589678 -0.008056 4.161298 -0.007
98
+ C C54 1 0.27743024 0.48821922 0.94046320 1 -0.339338 -0.000148 3.736337 0.0 -0.422324 -4.9e-05 3.976623 0.0 -0.424977 -5.3e-05 3.987635 0.0 -0.243263 -0.420384 7e-06 3.968904 0.0
99
+ C C55 1 0.72257023 0.51178457 0.05953999 1 -0.33933 0.000169 3.736385 0.0 -0.422322 5e-05 3.976631 0.0 -0.424973 5.4e-05 3.987644 0.0 -0.243242 -0.420381 -7e-06 3.968908 0.0
100
+ C C56 1 0.18391418 0.97705694 0.57025440 1 0.12769 -0.003197 3.710617 -0.003 0.097897 -0.005121 3.965913 -0.004 0.10487 -0.004449 3.985266 -0.004 0.045948 0.093423 -0.00579 3.952398 -0.005
101
+ C C57 1 0.81609025 0.02294466 0.42974156 1 0.127668 0.003257 3.710572 0.003 0.097824 0.005122 3.965876 0.004 0.104797 0.004454 3.985231 0.004 0.045911 0.093346 0.005791 3.952366 0.005
102
+ C C58 1 0.07217096 0.97571227 0.66258507 1 -0.171327 0.001303 3.699731 0.001 -0.188821 0.000724 3.94679 0.001 -0.197437 0.001137 3.969341 0.001 -0.085942 -0.183295 0.00047 3.931897 0.0
103
+ C C59 1 0.92783094 0.02429045 0.33741365 1 -0.171391 -0.001292 3.699835 -0.001 -0.188905 -0.000723 3.946914 -0.001 -0.197522 -0.001142 3.969466 -0.001 -0.085982 -0.183381 -0.00047 3.93203 0.0
104
+ C C60 1 0.05211223 0.84558790 0.70971491 1 0.162719 -0.002649 3.717068 -0.002 0.17852 -0.003817 3.953901 -0.003 0.183923 -0.003425 3.976124 -0.003 0.015184 0.174818 -0.004605 3.939046 -0.004
105
+ C C61 1 0.94789243 0.15441045 0.29028073 1 0.162794 0.002584 3.71708 0.002 0.178624 0.003819 3.953808 0.003 0.184041 0.00343 3.976031 0.003 0.015217 0.174928 0.004605 3.938947 0.004
106
+ C C62 1 0.14557819 0.72302497 0.65740565 1 -0.182945 0.001213 3.729804 0.001 -0.196608 0.000628 3.969511 0.0 -0.205543 0.001075 3.991843 0.001 -0.087667 -0.19082 0.000406 3.954783 0.0
107
+ C C63 1 0.85441696 0.27698123 0.34258862 1 -0.183013 -0.001108 3.730005 -0.001 -0.196665 -0.000629 3.969667 0.0 -0.205599 -0.00108 3.991993 -0.001 -0.087688 -0.190881 -0.000406 3.95494 0.0
108
+ C C64 1 0.25492844 0.73271532 0.56522536 1 0.128704 -0.002633 3.718141 -0.003 0.100259 -0.004258 3.967967 -0.004 0.107499 -0.003717 3.98748 -0.003 0.046318 0.095585 -0.005241 3.954433 -0.004
109
+ C C65 1 0.74507362 0.26728420 0.43476944 1 0.12878 0.002584 3.718319 0.003 0.100316 0.004258 3.968135 0.004 0.107555 0.00372 3.987649 0.003 0.046359 0.095632 0.005241 3.954602 0.004
110
+ C C66 1 0.93881172 0.83719224 0.81401999 1 -0.161144 -0.000144 3.677062 0.0 -0.204686 -0.000548 3.925308 0.0 -0.206295 -0.000448 3.936493 0.0 -0.15758 -0.203461 -0.000482 3.917866 0.0
111
+ C C67 1 0.06118925 0.16280731 0.18597402 1 -0.161238 0.000205 3.677315 0.0 -0.204731 0.000547 3.925465 0.0 -0.20637 0.00045 3.936698 0.0 -0.157646 -0.203511 0.000482 3.918022 0.0
112
+ C C68 1 0.98460265 0.86151770 0.93396058 1 -0.154391 -0.000168 3.684805 0.0 -0.198177 -0.000407 3.931994 0.0 -0.199301 -0.000312 3.943206 0.0 -0.156563 -0.197319 -0.000387 3.924339 0.0
113
+ C C69 1 0.01539347 0.13848085 0.06603775 1 -0.15442 4.3e-05 3.684938 0.0 -0.198094 0.000409 3.931987 0.0 -0.199226 0.000311 3.943223 0.0 -0.156538 -0.197233 0.000388 3.924324 0.0
114
+ C C70 1 0.61503394 0.96443721 0.13129502 1 0.128509 -0.002025 3.725226 -0.002 0.099728 -0.003636 3.975546 -0.003 0.106246 -0.003112 3.995699 -0.003 0.047031 0.095634 -0.004336 3.961124 -0.004
115
+ C C71 1 0.38496098 0.03555917 0.86870657 1 0.128774 0.002054 3.725269 0.002 0.099975 0.003634 3.975569 0.003 0.106499 0.003111 3.99571 0.003 0.04715 0.095887 0.004335 3.961153 0.004
116
+ C C72 1 0.71926008 0.96864040 0.03344648 1 -0.186595 0.000843 3.692909 0.001 -0.201975 0.000516 3.936084 0.0 -0.211115 0.00086 3.957794 0.001 -0.089037 -0.196476 0.000347 3.921985 0.0
117
+ C C73 1 0.28073841 0.03135485 0.96655133 1 -0.186763 -0.000862 3.693112 -0.001 -0.202129 -0.000515 3.936302 0.0 -0.211248 -0.00086 3.95803 -0.001 -0.089082 -0.196633 -0.000347 3.922205 0.0
118
+ C C74 1 0.87009680 0.85911926 0.03914547 1 0.154053 -0.001838 3.720347 -0.002 0.170838 -0.002829 3.957195 -0.002 0.175953 -0.002524 3.979523 -0.002 0.011667 0.167324 -0.003705 3.942423 -0.003
119
+ C C75 1 0.12990260 0.14087916 0.96085615 1 0.154154 0.001842 3.720336 0.002 0.170859 0.002827 3.957222 0.002 0.175981 0.002524 3.979541 0.002 0.011646 0.167345 0.003705 3.942444 0.003
120
+ C C76 1 0.90750691 0.75018334 0.14555023 1 -0.190774 0.000733 3.723193 0.001 -0.205617 0.000298 3.967186 0.0 -0.213971 0.000645 3.989298 0.0 -0.090197 -0.199754 0.000162 3.951555 0.0
121
+ C C77 1 0.09249227 0.24981294 0.85445001 1 -0.190747 -0.00074 3.723019 -0.001 -0.205558 -0.000297 3.967025 0.0 -0.213909 -0.000645 3.989135 0.0 -0.090155 -0.199686 -0.000162 3.951387 0.0
122
+ C C78 1 0.79571431 0.75452889 0.23969814 1 0.132216 -0.002204 3.72313 -0.002 0.102242 -0.003882 3.977271 -0.003 0.109758 -0.00323 3.994847 -0.003 0.052663 0.096993 -0.004857 3.965425 -0.004
123
+ C C79 1 0.20428336 0.24546852 0.76030205 1 0.132183 0.002252 3.723085 0.002 0.102211 0.00388 3.977218 0.003 0.109729 0.003231 3.994794 0.003 0.052636 0.09695 0.004857 3.96539 0.004
124
+ N N80 1 0.27569765 0.85737661 0.52198589 1 -0.346149 -0.025634 3.236318 -0.013 -0.275518 -0.029211 3.511339 -0.012 -0.297156 -0.026392 3.529209 -0.01 -0.321254 -0.259911 -0.031897 3.498966 -0.014
125
+ N N81 1 0.72430272 0.14262724 0.47801188 1 -0.346088 0.025628 3.236235 0.013 -0.275415 0.029208 3.511216 0.012 -0.297053 0.026386 3.529087 0.01 -0.321216 -0.259806 0.031895 3.498834 0.014
126
+ N N82 1 0.65121426 0.85953597 0.23333292 1 -0.329437 -0.025285 3.247192 -0.014 -0.26086 -0.028758 3.51959 -0.014 -0.280718 -0.026082 3.536523 -0.012 -0.318082 -0.246396 -0.031402 3.507621 -0.017
127
+ N N83 1 0.34878448 0.14046141 0.76666716 1 -0.329486 0.025266 3.247116 0.014 -0.260865 0.028759 3.519474 0.014 -0.280724 0.026081 3.536408 0.012 -0.318072 -0.246412 0.031399 3.507525 0.017
128
+ O O84 1 0.34216361 0.81257132 0.23033841 1 -0.635289 -0.021324 1.939325 -0.016 -0.581192 -0.029241 2.181158 -0.022 -0.608548 -0.025672 2.171604 -0.019 -0.314604 -0.560469 -0.032654 2.186573 -0.025
129
+ O O85 1 0.65783953 0.18742588 0.76966755 1 -0.635366 0.021327 1.938937 0.016 -0.581273 0.02924 2.180754 0.022 -0.60864 0.025671 2.171204 0.019 -0.314621 -0.560554 0.032654 2.186173 0.025
130
+ O O86 1 0.50826183 0.63574888 0.36445191 1 -0.63506 -0.029766 1.969909 -0.022 -0.573448 -0.034379 2.221274 -0.024 -0.604171 -0.030764 2.211183 -0.02 -0.315445 -0.550572 -0.038956 2.226643 -0.028
131
+ O O87 1 0.49174918 0.36424708 0.63554982 1 -0.635033 0.029784 1.970056 0.022 -0.573401 0.034375 2.221376 0.024 -0.604122 0.030763 2.211286 0.02 -0.31542 -0.550533 0.038951 2.226748 0.028
132
+ O O88 1 0.37000193 0.19309332 0.48643890 1 -0.6559 0.03085 2.093174 0.014 -0.591542 0.036216 2.380147 0.014 -0.621861 0.033099 2.361224 0.012 -0.319317 -0.568459 0.040014 2.392683 0.018
133
+ O O89 1 0.63000050 0.80690286 0.51356282 1 -0.655978 -0.03085 2.093265 -0.014 -0.591601 -0.036214 2.380224 -0.014 -0.621921 -0.033103 2.361303 -0.012 -0.319359 -0.568509 -0.040013 2.392768 -0.018
134
+ O O90 1 0.36644277 0.08831532 0.32790143 1 -0.639529 -0.026495 2.096464 -0.01 -0.568382 -0.028696 2.372574 -0.007 -0.59828 -0.027483 2.355931 -0.006 -0.307157 -0.546537 -0.029809 2.384779 -0.007
135
+ O O91 1 0.63355811 0.91168201 0.67209843 1 -0.63957 0.02651 2.096327 0.01 -0.568485 0.028694 2.37251 0.007 -0.598386 0.027486 2.355873 0.006 -0.307206 -0.546626 0.02981 2.384709 0.007
qmof_database/relaxed_structures/qmof-0af2d05.cif ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgH9C12I2N2Cl
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.80417993
5
+ _cell_length_b 16.95269393
6
+ _cell_length_c 18.12450581
7
+ _cell_angle_alpha 89.99959574
8
+ _cell_angle_beta 90.00054575
9
+ _cell_angle_gamma 89.99999329
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgH9C12I2N2Cl
12
+ _chemical_formula_sum 'Hg4 H36 C48 I8 N8 Cl4'
13
+ _cell_volume 1476.12847830
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
+ Hg Hg0 1 0.00173265 0.85863971 0.52232868 1 0 0.517163 0 2.191592 0 0 0.403195 0 2.679233 0 0 0.445627 0 2.656837 0 0 0.351261 0.375007 0 2.694434 0
49
+ Hg Hg1 1 0.49827273 0.14135856 0.02232631 1 0 0.517153 0 2.191531 0 0 0.403181 0 2.679149 0 0 0.445608 0 2.656755 0 0 0.351247 0.374998 0 2.694353 0
50
+ Hg Hg2 1 0.50172148 0.64135818 0.47767227 1 0 0.517121 0 2.191559 0 0 0.403139 0 2.679187 0 0 0.44557 0 2.656789 0 0 0.351241 0.374961 0 2.694366 0
51
+ Hg Hg3 1 0.99826459 0.35864485 0.97766925 1 0 0.517147 0 2.191565 0 0 0.403179 0 2.679198 0 0 0.445611 0 2.6568 0 0 0.35128 0.374994 0 2.694401 0
52
+ H H4 1 0.63281294 0.01282119 0.55758949 1 0 0.066733 0 0.986791 0 0 0.069968 0 1.063293 0 0 0.073266 0 1.059696 0 0 0.091482 0.067514 0 1.06604 0
53
+ H H5 1 0.86719578 0.98717501 0.05758622 1 0 0.066794 0 0.986825 0 0 0.070028 0 1.063338 0 0 0.073327 0 1.059741 0 0 0.091516 0.067579 0 1.066088 0
54
+ H H6 1 0.13281295 0.48717339 0.44241451 1 0 0.066789 0 0.986834 0 0 0.070031 0 1.063311 0 0 0.073328 0 1.059716 0 0 0.091528 0.067568 0 1.066063 0
55
+ H H7 1 0.36719891 0.51282757 0.94241070 1 0 0.066815 0 0.986759 0 0 0.070037 0 1.063275 0 0 0.073334 0 1.05968 0 0 0.091524 0.06757 0 1.066032 0
56
+ H H8 1 0.27375177 0.10438207 0.50534896 1 0 0.111709 0 0.968986 0 0 0.120064 0 1.034982 0 0 0.123556 0 1.033628 0 0 0.107817 0.117579 0 1.036119 0
57
+ H H9 1 0.22625301 0.89561574 0.00534813 1 0 0.111732 0 0.968969 0 0 0.120052 0 1.035008 0 0 0.123544 0 1.033654 0 0 0.107795 0.117564 0 1.036148 0
58
+ H H10 1 0.77375573 0.39561309 0.49465374 1 0 0.111689 0 0.969073 0 0 0.119998 0 1.035134 0 0 0.123487 0 1.033784 0 0 0.107803 0.11751 0 1.036273 0
59
+ H H11 1 0.72626007 0.60438567 0.99465284 1 0 0.111708 0 0.969036 0 0 0.120009 0 1.035078 0 0 0.123502 0 1.033721 0 0 0.107776 0.117521 0 1.036215 0
60
+ H H12 1 0.37678538 0.98552600 0.29616590 1 0 0.108036 0 0.964251 0 0 0.119411 0 1.02484 0 0 0.123286 0 1.022825 0 0 0.093505 0.116629 0 1.026463 0
61
+ H H13 1 0.12323590 0.01447608 0.79616582 1 0 0.108005 0 0.964209 0 0 0.119345 0 1.024842 0 0 0.123246 0 1.022799 0 0 0.093485 0.116568 0 1.026452 0
62
+ H H14 1 0.87675722 0.51447894 0.70383326 1 0 0.10796 0 0.964189 0 0 0.119317 0 1.02482 0 0 0.123212 0 1.022782 0 0 0.093473 0.116539 0 1.026438 0
63
+ H H15 1 0.62322335 0.48552204 0.20383319 1 0 0.108 0 0.964199 0 0 0.11937 0 1.024807 0 0 0.123249 0 1.022788 0 0 0.093495 0.116591 0 1.026429 0
64
+ H H16 1 0.72532670 0.89799395 0.35716084 1 0 0.064967 0 0.98538 0 0 0.068489 0 1.063303 0 0 0.071726 0 1.059641 0 0 0.090951 0.066116 0 1.066016 0
65
+ H H17 1 0.77470091 0.10201058 0.85715893 1 0 0.064979 0 0.985441 0 0 0.068515 0 1.063335 0 0 0.071749 0 1.059681 0 0 0.090993 0.06616 0 1.066006 0
66
+ H H18 1 0.22529636 0.60201219 0.64283903 1 0 0.064927 0 0.985493 0 0 0.068471 0 1.063382 0 0 0.071705 0 1.059728 0 0 0.090982 0.066114 0 1.066063 0
67
+ H H19 1 0.27468413 0.39799165 0.14283716 1 0 0.064966 0 0.98546 0 0 0.0685 0 1.063347 0 0 0.071734 0 1.059691 0 0 0.090974 0.06614 0 1.066029 0
68
+ H H20 1 0.05573805 0.09739811 0.30288801 1 0 0.057866 0 0.95003 0 0 0.067072 0 1.020768 0 0 0.071234 0 1.015887 0 0 0.098829 0.064021 0 1.024441 0
69
+ H H21 1 0.44426473 0.90260273 0.80288793 1 0 0.057908 0 0.950003 0 0 0.067131 0 1.020724 0 0 0.071293 0 1.015843 0 0 0.098829 0.064083 0 1.024394 0
70
+ H H22 1 0.55572625 0.40260413 0.69711193 1 0 0.057858 0 0.949821 0 0 0.067048 0 1.020588 0 0 0.071212 0 1.015707 0 0 0.098763 0.064 0 1.024257 0
71
+ H H23 1 0.94426449 0.59739808 0.19711360 1 0 0.05784 0 0.950034 0 0 0.067054 0 1.020772 0 0 0.071212 0 1.015896 0 0 0.098816 0.064005 0 1.02444 0
72
+ H H24 1 0.73290801 0.16108312 0.25983260 1 0 0.093856 0 0.976921 0 0 0.102624 0 1.044328 0 0 0.105752 0 1.042163 0 0 0.088823 0.100304 0 1.046083 0
73
+ H H25 1 0.76708494 0.83891803 0.75983248 1 0 0.093934 0 0.976914 0 0 0.102704 0 1.044324 0 0 0.105831 0 1.04216 0 0 0.088878 0.100384 0 1.046078 0
74
+ H H26 1 0.23290605 0.33891735 0.74016669 1 0 0.093873 0 0.976946 0 0 0.102636 0 1.044343 0 0 0.105759 0 1.042183 0 0 0.088826 0.100315 0 1.046101 0
75
+ H H27 1 0.26709244 0.66108221 0.24016915 1 0 0.09395 0 0.976947 0 0 0.102718 0 1.044351 0 0 0.105837 0 1.042197 0 0 0.088911 0.100399 0 1.046107 0
76
+ H H28 1 0.37745224 0.25540517 0.21916039 1 0 0.099765 0 0.976331 0 0 0.106122 0 1.047654 0 0 0.109485 0 1.04533 0 0 0.083084 0.103616 0 1.04951 0
77
+ H H29 1 0.12253926 0.74459691 0.71916051 1 0 0.099706 0 0.976395 0 0 0.106069 0 1.047722 0 0 0.109432 0 1.0454 0 0 0.083059 0.103562 0 1.049577 0
78
+ H H30 1 0.87745383 0.24459470 0.78083928 1 0 0.099688 0 0.976421 0 0 0.106062 0 1.04773 0 0 0.109426 0 1.045404 0 0 0.083038 0.103553 0 1.049588 0
79
+ H H31 1 0.62254195 0.75540452 0.28084130 1 0 0.099739 0 0.97638 0 0 0.106102 0 1.047696 0 0 0.109466 0 1.045371 0 0 0.083085 0.103597 0 1.049554 0
80
+ H H32 1 0.34586485 0.35584383 0.43801399 1 0 0.106123 0 0.960351 0 0 0.113548 0 1.02876 0 0 0.116432 0 1.026986 0 0 0.100892 0.111472 0 1.030093 0
81
+ H H33 1 0.15413853 0.64415245 0.93801264 1 0 0.106168 0 0.960243 0 0 0.113562 0 1.028688 0 0 0.116446 0 1.026914 0 0 0.100887 0.111487 0 1.030022 0
82
+ H H34 1 0.84585873 0.14415486 0.56198615 1 0 0.106128 0 0.960347 0 0 0.113551 0 1.028748 0 0 0.116436 0 1.026974 0 0 0.100874 0.111476 0 1.030081 0
83
+ H H35 1 0.65413349 0.85584484 0.06198760 1 0 0.106159 0 0.960364 0 0 0.113605 0 1.028738 0 0 0.116491 0 1.026961 0 0 0.100898 0.111527 0 1.030075 0
84
+ H H36 1 0.70057546 0.25973917 0.47961589 1 0 0.10289 0 0.970365 0 0 0.110136 0 1.040148 0 0 0.113113 0 1.038448 0 0 0.103797 0.107933 0 1.041567 0
85
+ H H37 1 0.79942317 0.74025617 0.97961484 1 0 0.102869 0 0.970421 0 0 0.110166 0 1.040125 0 0 0.113126 0 1.038446 0 0 0.103785 0.107971 0 1.041536 0
86
+ H H38 1 0.20056576 0.24025953 0.52038497 1 0 0.102881 0 0.970395 0 0 0.110127 0 1.040175 0 0 0.11311 0 1.038468 0 0 0.103783 0.107923 0 1.041597 0
87
+ H H39 1 0.29942706 0.75973875 0.02038522 1 0 0.102912 0 0.970348 0 0 0.110156 0 1.040123 0 0 0.113141 0 1.038415 0 0 0.103821 0.107956 0 1.041538 0
88
+ C C40 1 0.56898625 0.00912229 0.49987033 1 0 0.109819 0 3.739291 0 0 0.083343 0 3.989951 0 0 0.090242 0 4.007696 0 0 0.030344 0.078922 0 3.977832 0
89
+ C C41 1 0.93101933 0.99087585 0.99987019 1 0 0.109668 0 3.739277 0 0 0.083137 0 3.989967 0 0 0.090034 0 4.007712 0 0 0.03026 0.078708 0 3.97786 0
90
+ C C42 1 0.06898205 0.49087524 0.50013074 1 0 0.109662 0 3.739297 0 0 0.083161 0 3.989966 0 0 0.090058 0 4.007709 0 0 0.030282 0.078746 0 3.977852 0
91
+ C C43 1 0.43102254 0.50912556 0.00012910 1 0 0.109615 0 3.739518 0 0 0.083135 0 3.990172 0 0 0.090035 0 4.007914 0 0 0.030257 0.078719 0 3.978061 0
92
+ C C44 1 0.37052315 0.05968310 0.47082526 1 0 -0.127435 0 3.66882 0 0 -0.147718 0 3.912767 0 0 -0.153791 0 3.93179 0 0 -0.079139 -0.143888 0 3.900055 0
93
+ C C45 1 0.12948972 0.94031469 0.97082467 1 0 -0.127439 0 3.668858 0 0 -0.147705 0 3.912814 0 0 -0.153775 0 3.931835 0 0 -0.079121 -0.143872 0 3.900106 0
94
+ C C46 1 0.87051583 0.44031323 0.52917549 1 0 -0.127288 0 3.668848 0 0 -0.147589 0 3.9128 0 0 -0.153647 0 3.931824 0 0 -0.079101 -0.143752 0 3.900081 0
95
+ C C47 1 0.62948981 0.55968732 0.02917495 1 0 -0.127385 0 3.668888 0 0 -0.147655 0 3.912817 0 0 -0.15371 0 3.931848 0 0 -0.079106 -0.143818 0 3.900093 0
96
+ C C48 1 0.29418414 0.05246979 0.39635695 1 0 0.096738 0 3.770167 0 0 0.11201 0 4.002503 0 0 0.115387 0 4.023853 0 0 0.00713 0.109941 0 3.987791 0
97
+ C C49 1 0.20582818 0.94753094 0.89635761 1 0 0.096643 0 3.770273 0 0 0.111944 0 4.002568 0 0 0.115318 0 4.023921 0 0 0.007044 0.109876 0 3.987849 0
98
+ C C50 1 0.79416904 0.44753127 0.60364471 1 0 0.096535 0 3.770329 0 0 0.111894 0 4.002548 0 0 0.115242 0 4.023934 0 0 0.007027 0.109824 0 3.987833 0
99
+ C C51 1 0.70582257 0.55246930 0.10364497 1 0 0.096661 0 3.770314 0 0 0.112029 0 4.002516 0 0 0.115361 0 4.023921 0 0 0.007056 0.109958 0 3.987804 0
100
+ C C52 1 0.42622877 0.99373096 0.35438711 1 0 -0.152342 0 3.68593 0 0 -0.1702 0 3.92915 0 0 -0.177725 0 3.949409 0 0 -0.085545 -0.165221 0 3.915441 0
101
+ C C53 1 0.07378832 0.00627126 0.85438696 1 0 -0.152212 0 3.68587 0 0 -0.170045 0 3.929064 0 0 -0.177587 0 3.949308 0 0 -0.085502 -0.165073 0 3.915356 0
102
+ C C54 1 0.92621313 0.50627103 0.64561218 1 0 -0.152101 0 3.685933 0 0 -0.169979 0 3.929132 0 0 -0.177508 0 3.949384 0 0 -0.085488 -0.165009 0 3.915429 0
103
+ C C55 1 0.57377996 0.49373040 0.14561248 1 0 -0.152305 0 3.685804 0 0 -0.170201 0 3.929004 0 0 -0.177713 0 3.949272 0 0 -0.085524 -0.165226 0 3.915297 0
104
+ C C56 1 0.62106178 0.94477578 0.38796967 1 0 0.117146 0 3.745299 0 0 0.088075 0 3.999176 0 0 0.095613 0 4.017383 0 0 0.031032 0.083136 0 3.986777 0
105
+ C C57 1 0.87896067 0.05522557 0.88796833 1 0 0.117041 0 3.745609 0 0 0.08795 0 3.999458 0 0 0.095483 0 4.01768 0 0 0.030987 0.083008 0 3.987046 0
106
+ C C58 1 0.12103661 0.55522623 0.61203103 1 0 0.117015 0 3.745745 0 0 0.087917 0 3.999614 0 0 0.095453 0 4.01783 0 0 0.030955 0.082977 0 3.987197 0
107
+ C C59 1 0.37894279 0.44477430 0.11202912 1 0 0.117199 0 3.745175 0 0 0.088145 0 3.999034 0 0 0.095682 0 4.017241 0 0 0.031073 0.083215 0 3.986617 0
108
+ C C60 1 0.08554648 0.10419208 0.36289077 1 0 0.116317 0 3.671259 0 0 0.084978 0 3.927743 0 0 0.092185 0 3.939516 0 0 0.071443 0.0802 0 3.919569 0
109
+ C C61 1 0.41446258 0.89580831 0.86289121 1 0 0.116269 0 3.671358 0 0 0.084905 0 3.927823 0 0 0.09211 0 3.939599 0 0 0.071486 0.080126 0 3.919645 0
110
+ C C62 1 0.58552841 0.39580780 0.63710649 1 0 0.116351 0 3.671415 0 0 0.085011 0 3.927847 0 0 0.092221 0 3.939627 0 0 0.071598 0.080236 0 3.919672 0
111
+ C C63 1 0.91446230 0.60419192 0.13711025 1 0 0.116383 0 3.671462 0 0 0.084991 0 3.927944 0 0 0.092215 0 3.939724 0 0 0.071466 0.080219 0 3.919763 0
112
+ C C64 1 0.74953303 0.20474832 0.37305488 1 0 0.185459 0 3.837952 0 0 0.189939 0 4.082098 0 0 0.19251 0 4.107353 0 0 0.081704 0.188295 0 4.064743 0
113
+ C C65 1 0.75046600 0.79525079 0.87305500 1 0 0.185564 0 3.837964 0 0 0.190028 0 4.082134 0 0 0.192602 0 4.107384 0 0 0.081733 0.18839 0 4.064772 0
114
+ C C66 1 0.24952500 0.29525097 0.62694500 1 0 0.185475 0 3.838017 0 0 0.189959 0 4.082151 0 0 0.192532 0 4.107405 0 0 0.081681 0.188316 0 4.064796 0
115
+ C C67 1 0.25047366 0.70474768 0.12694548 1 0 0.185469 0 3.838132 0 0 0.189965 0 4.082256 0 0 0.192536 0 4.10751 0 0 0.081689 0.188322 0 4.0649 0
116
+ C C68 1 0.65393165 0.20390802 0.29953993 1 0 -0.122348 0 3.715903 0 0 -0.138479 0 3.957492 0 0 -0.142499 0 3.98053 0 0 -0.091631 -0.135716 0 3.941739 0
117
+ C C69 1 0.84606687 0.79609164 0.79953919 1 0 -0.122538 0 3.715997 0 0 -0.138674 0 3.957596 0 0 -0.142694 0 3.980635 0 0 -0.091713 -0.135914 0 3.941844 0
118
+ C C70 1 0.15392621 0.29609186 0.70046026 1 0 -0.122465 0 3.715899 0 0 -0.138593 0 3.957499 0 0 -0.14261 0 3.980538 0 0 -0.09164 -0.135831 0 3.941748 0
119
+ C C71 1 0.34607504 0.70390623 0.20046154 1 0 -0.122524 0 3.716025 0 0 -0.138671 0 3.957628 0 0 -0.142687 0 3.98067 0 0 -0.091758 -0.135906 0 3.941882 0
120
+ C C72 1 0.45263152 0.25718048 0.27588092 1 0 -0.12688 0 3.769968 0 0 -0.146106 0 4.017095 0 0 -0.149762 0 4.039794 0 0 -0.104195 -0.14335 0 4.001587 0
121
+ C C73 1 0.04735990 0.74282116 0.77588141 1 0 -0.126754 0 3.770093 0 0 -0.145978 0 4.017199 0 0 -0.149636 0 4.039899 0 0 -0.104178 -0.143231 0 4.001693 0
122
+ C C74 1 0.95262903 0.24281880 0.72411838 1 0 -0.126733 0 3.76994 0 0 -0.145977 0 4.017102 0 0 -0.149633 0 4.039801 0 0 -0.104156 -0.143228 0 4.001604 0
123
+ C C75 1 0.54736891 0.75717967 0.22411910 1 0 -0.126867 0 3.770082 0 0 -0.146091 0 4.017234 0 0 -0.149744 0 4.039933 0 0 -0.104212 -0.143347 0 4.00174 0
124
+ C C76 1 0.34611474 0.31264699 0.32558016 1 0 0.142274 0 3.790226 0 0 0.154018 0 4.051319 0 0 0.156292 0 4.074778 0 0 0.012052 0.152268 0 4.035335 0
125
+ C C77 1 0.15388260 0.68735250 0.82557964 1 0 0.142221 0 3.790201 0 0 0.153951 0 4.05131 0 0 0.156225 0 4.074767 0 0 0.01205 0.152206 0 4.035322 0
126
+ C C78 1 0.84611050 0.18735229 0.67442052 1 0 0.142283 0 3.790168 0 0 0.153994 0 4.051287 0 0 0.156264 0 4.07475 0 0 0.012032 0.152236 0 4.035317 0
127
+ C C79 1 0.65388777 0.81264656 0.17442170 1 0 0.14234 0 3.790159 0 0 0.154054 0 4.051279 0 0 0.15632 0 4.074747 0 0 0.012053 0.152304 0 4.035298 0
128
+ C C80 1 0.43352533 0.31374624 0.39901290 1 0 -0.129728 0 3.76599 0 0 -0.152602 0 4.020905 0 0 -0.155067 0 4.041274 0 0 -0.099728 -0.150788 0 4.007042 0
129
+ C C81 1 0.06647043 0.68625151 0.89901215 1 0 -0.129725 0 3.765917 0 0 -0.152574 0 4.020853 0 0 -0.155038 0 4.041218 0 0 -0.099677 -0.150767 0 4.007002 0
130
+ C C82 1 0.93352266 0.18625186 0.60098801 1 0 -0.12978 0 3.765914 0 0 -0.152636 0 4.020842 0 0 -0.155102 0 4.041215 0 0 -0.099687 -0.150822 0 4.006983 0
131
+ C C83 1 0.56647510 0.81374696 0.10098786 1 0 -0.129808 0 3.765872 0 0 -0.152686 0 4.020804 0 0 -0.155149 0 4.041175 0 0 -0.09972 -0.150866 0 4.006943 0
132
+ C C84 1 0.63285217 0.25974293 0.42222058 1 0 -0.109476 0 3.695032 0 0 -0.129776 0 3.945996 0 0 -0.132543 0 3.965861 0 0 -0.082364 -0.127814 0 3.932506 0
133
+ C C85 1 0.86714651 0.74025285 0.92221916 1 0 -0.109485 0 3.695244 0 0 -0.12979 0 3.946182 0 0 -0.132546 0 3.966061 0 0 -0.082385 -0.127841 0 3.932686 0
134
+ C C86 1 0.13284450 0.24025518 0.57778066 1 0 -0.109423 0 3.695188 0 0 -0.129703 0 3.946119 0 0 -0.132475 0 3.965984 0 0 -0.08234 -0.127745 0 3.932631 0
135
+ C C87 1 0.36715035 0.75974266 0.07778053 1 0 -0.109458 0 3.69516 0 0 -0.129762 0 3.946126 0 0 -0.132535 0 3.96599 0 0 -0.082373 -0.127806 0 3.932635 0
136
+ I I88 1 0.11500704 0.93855691 0.64717997 1 0 -0.334154 0 1.193174 0 0 -0.301526 0 1.543218 0 0 -0.317904 0 1.525137 0 0 -0.163553 -0.290813 0 1.55671 0
137
+ I I89 1 0.38499650 0.06144335 0.14717893 1 0 -0.334154 0 1.193123 0 0 -0.301531 0 1.543155 0 0 -0.317902 0 1.525061 0 0 -0.163552 -0.290808 0 1.556656 0
138
+ I I90 1 0.61500813 0.56143861 0.35282237 1 0 -0.33412 0 1.193093 0 0 -0.301506 0 1.543145 0 0 -0.317872 0 1.525043 0 0 -0.163558 -0.290819 0 1.556668 0
139
+ I I91 1 0.88497978 0.43856478 0.85281634 1 0 -0.334155 0 1.193119 0 0 -0.301526 0 1.543164 0 0 -0.317908 0 1.525092 0 0 -0.163559 -0.290811 0 1.55665 0
140
+ I I92 1 0.12920494 0.77015099 0.40163619 1 0 -0.287502 0 1.407772 0 0 -0.241171 0 1.80262 0 0 -0.262009 0 1.784718 0 0 -0.119688 -0.227083 0 1.815415 0
141
+ I I93 1 0.37078467 0.22985029 0.90163479 1 0 -0.287486 0 1.40772 0 0 -0.24117 0 1.802592 0 0 -0.26199 0 1.784662 0 0 -0.119679 -0.227075 0 1.815387 0
142
+ I I94 1 0.62920009 0.72985102 0.59836288 1 0 -0.287491 0 1.407751 0 0 -0.241179 0 1.802623 0 0 -0.262003 0 1.784703 0 0 -0.119689 -0.22711 0 1.815447 0
143
+ I I95 1 0.87079758 0.27015194 0.09835933 1 0 -0.287483 0 1.407789 0 0 -0.241169 0 1.802651 0 0 -0.261997 0 1.784736 0 0 -0.119686 -0.227129 0 1.815548 0
144
+ N N96 1 0.69063579 0.95216076 0.45937913 1 0 -0.293954 0 3.265736 0 0 -0.216103 0 3.524791 0 0 -0.237103 0 3.548233 0 0 -0.320828 -0.201816 0 3.508454 0
145
+ N N97 1 0.80937877 0.04783945 0.95937546 1 0 -0.293799 0 3.265812 0 0 -0.215884 0 3.524811 0 0 -0.236883 0 3.548259 0 0 -0.320723 -0.201603 0 3.508486 0
146
+ N N98 1 0.19061851 0.54784007 0.54062285 1 0 -0.293823 0 3.265901 0 0 -0.215907 0 3.524872 0 0 -0.236908 0 3.548321 0 0 -0.320756 -0.201622 0 3.508528 0
147
+ N N99 1 0.30937295 0.45216337 0.04061851 1 0 -0.293866 0 3.265794 0 0 -0.216023 0 3.524824 0 0 -0.237022 0 3.548268 0 0 -0.320791 -0.201736 0 3.508479 0
148
+ N N100 1 0.95085824 0.15414739 0.40285805 1 0 -0.317191 0 3.101163 0 0 -0.278691 0 3.371613 0 0 -0.289835 0 3.389313 0 0 -0.299772 -0.271144 0 3.359465 0
149
+ N N101 1 0.54914600 0.84585149 0.90285787 1 0 -0.317243 0 3.101217 0 0 -0.278745 0 3.371701 0 0 -0.28989 0 3.389402 0 0 -0.299818 -0.271199 0 3.359551 0
150
+ N N102 1 0.45085124 0.34585484 0.59714346 1 0 -0.317194 0 3.101405 0 0 -0.278692 0 3.371835 0 0 -0.289835 0 3.389534 0 0 -0.29981 -0.271146 0 3.359686 0
151
+ N N103 1 0.04914845 0.65414522 0.09714375 1 0 -0.317232 0 3.10142 0 0 -0.278708 0 3.371831 0 0 -0.289851 0 3.389522 0 0 -0.299764 -0.271161 0 3.359679 0
152
+ Cl Cl104 1 0.09983494 0.38042690 0.29652449 1 0 -0.095848 0 1.384496 0 0 -0.070604 0 1.622035 0 0 -0.077463 0 1.620312 0 0 0.002299 -0.065286 0 1.623245 0
153
+ Cl Cl105 1 0.40015930 0.61957282 0.79652449 1 0 -0.095828 0 1.384497 0 0 -0.070577 0 1.622035 0 0 -0.077432 0 1.620312 0 0 0.002303 -0.065264 0 1.623242 0
154
+ Cl Cl106 1 0.59983797 0.11957122 0.70347501 1 0 -0.095816 0 1.38454 0 0 -0.07057 0 1.6221 0 0 -0.077425 0 1.620379 0 0 0.002322 -0.065255 0 1.623309 0
155
+ Cl Cl107 1 0.90016132 0.88042682 0.20347638 1 0 -0.095815 0 1.384542 0 0 -0.070557 0 1.622083 0 0 -0.077411 0 1.620361 0 0 0.002343 -0.065242 0 1.623295 0
qmof_database/relaxed_structures/qmof-0b5d3a8.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ag3H22C11S3N7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.72988412
5
+ _cell_length_b 9.65297990
6
+ _cell_length_c 12.26373091
7
+ _cell_angle_alpha 71.88481667
8
+ _cell_angle_beta 75.58002170
9
+ _cell_angle_gamma 82.38807837
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ag3H22C11S3N7
12
+ _chemical_formula_sum 'Ag6 H44 C22 S6 N14'
13
+ _cell_volume 949.58666833
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.07588773 0.88320999 0.95323620 1 0 0.356854 0 1.716285 0 0 0.22845 0 2.19826 0 0 0.253829 0 2.152696 0 0 0.370957 0.211377 0 2.229212 0
49
+ Ag Ag1 1 0.92411452 0.11679042 0.04676706 1 0 0.356877 0 1.716262 0 0 0.228475 0 2.198238 0 0 0.253854 0 2.152669 0 0 0.370938 0.211381 0 2.22922 0
50
+ Ag Ag2 1 0.21846197 0.15067941 0.45541960 1 0 0.440409 0 1.720376 0 0 0.331354 0 2.205783 0 0 0.349373 0 2.163205 0 0 0.401066 0.319697 0 2.234259 0
51
+ Ag Ag3 1 0.78153514 0.84932750 0.54458044 1 0 0.440363 0 1.720492 0 0 0.331323 0 2.205914 0 0 0.349339 0 2.163336 0 0 0.401079 0.319672 0 2.234374 0
52
+ Ag Ag4 1 0.29096741 0.39674555 0.57063887 1 0 0.450875 0 1.658273 0 0 0.328236 0 2.142461 0 0 0.349752 0 2.099252 0 0 0.412967 0.313901 0 2.171335 0
53
+ Ag Ag5 1 0.70903708 0.60325701 0.42936101 1 0 0.450849 0 1.658286 0 0 0.328187 0 2.1425 0 0 0.349702 0 2.099293 0 0 0.412962 0.313852 0 2.171374 0
54
+ H H6 1 0.09801241 0.10137142 0.28496651 1 0 0.254242 0 0.970269 0 0 0.242487 0 1.040179 0 0 0.247224 0 1.038239 0 0 0.259428 0.239054 0 1.041671 0
55
+ H H7 1 0.90198503 0.89863010 0.71503812 1 0 0.254288 0 0.970173 0 0 0.242537 0 1.040087 0 0 0.247273 0 1.038148 0 0 0.259479 0.239103 0 1.04158 0
56
+ H H8 1 0.94559947 0.10542177 0.39362301 1 0 0.273063 0 0.953191 0 0 0.261184 0 1.019474 0 0 0.266482 0 1.015958 0 0 0.271102 0.257291 0 1.022115 0
57
+ H H9 1 0.05439564 0.89457967 0.60637796 1 0 0.273043 0 0.953175 0 0 0.261174 0 1.019432 0 0 0.266472 0 1.015915 0 0 0.271089 0.257283 0 1.02207 0
58
+ H H10 1 0.12146255 0.71695863 0.17954857 1 0 0.219457 0 0.97238 0 0 0.214392 0 1.029591 0 0 0.217831 0 1.029191 0 0 0.264888 0.211817 0 1.030272 0
59
+ H H11 1 0.87854110 0.28303849 0.82045447 1 0 0.219464 0 0.972394 0 0 0.214399 0 1.029591 0 0 0.217839 0 1.029191 0 0 0.26492 0.211829 0 1.030258 0
60
+ H H12 1 0.31866790 0.80196180 0.78378869 1 0 0.228892 0 0.945373 0 0 0.226995 0 0.995212 0 0 0.229816 0 0.995652 0 0 0.281971 0.225005 0 0.994952 0
61
+ H H13 1 0.68133527 0.19804294 0.21621087 1 0 0.228947 0 0.945371 0 0 0.227062 0 0.995172 0 0 0.229883 0 0.995609 0 0 0.281984 0.225072 0 0.994912 0
62
+ H H14 1 0.40042941 0.35987862 0.76756939 1 0 0.282509 0 0.945326 0 0 0.271591 0 1.005728 0 0 0.277296 0 1.002323 0 0 0.276953 0.267688 0 1.007817 0
63
+ H H15 1 0.59956941 0.64012063 0.23243068 1 0 0.282495 0 0.945295 0 0 0.271579 0 1.005694 0 0 0.277283 0 1.002293 0 0 0.27694 0.267678 0 1.007783 0
64
+ H H16 1 0.54798188 0.39938343 0.65059337 1 0 0.267508 0 0.950506 0 0 0.257592 0 1.014335 0 0 0.262347 0 1.011829 0 0 0.270535 0.25411 0 1.016273 0
65
+ H H17 1 0.45201905 0.60061915 0.34940875 1 0 0.267517 0 0.950504 0 0 0.257609 0 1.014329 0 0 0.262364 0 1.011823 0 0 0.270558 0.254128 0 1.016265 0
66
+ H H18 1 0.88411004 0.34545197 0.32898558 1 0 0.051079 0 0.941093 0 0 0.068884 0 1.008214 0 0 0.068838 0 1.008842 0 0 0.095016 0.068958 0 1.00763 0
67
+ H H19 1 0.11588612 0.65455166 0.67101466 1 0 0.05104 0 0.941201 0 0 0.068855 0 1.008328 0 0 0.068807 0 1.008955 0 0 0.094996 0.068929 0 1.007743 0
68
+ H H20 1 0.94461867 0.29137779 0.19795526 1 0 0.029458 0 0.945341 0 0 0.048658 0 1.015254 0 0 0.049121 0 1.014428 0 0 0.083697 0.048241 0 1.015932 0
69
+ H H21 1 0.05537768 0.70862259 0.80204740 1 0 0.029428 0 0.94535 0 0 0.048663 0 1.015238 0 0 0.049126 0 1.014411 0 0 0.083676 0.048244 0 1.015916 0
70
+ H H22 1 0.22527298 0.36312384 0.18634763 1 0 0.067405 0 0.953123 0 0 0.082615 0 1.021416 0 0 0.083503 0 1.021565 0 0 0.08402 0.081799 0 1.021668 0
71
+ H H23 1 0.77472354 0.63687432 0.81365393 1 0 0.067375 0 0.953097 0 0 0.08259 0 1.021387 0 0 0.083481 0 1.021535 0 0 0.084039 0.081774 0 1.021637 0
72
+ H H24 1 0.13480511 0.44669843 0.29856866 1 0 0.071288 0 0.95184 0 0 0.087492 0 1.019314 0 0 0.087822 0 1.019891 0 0 0.083851 0.087196 0 1.018955 0
73
+ H H25 1 0.86519369 0.55330083 0.70143223 1 0 0.0713 0 0.95186 0 0 0.087526 0 1.019295 0 0 0.087858 0 1.019873 0 0 0.083878 0.087229 0 1.018935 0
74
+ H H26 1 0.07406076 0.52171204 0.05044711 1 0 0.053894 0 0.944127 0 0 0.072054 0 1.009371 0 0 0.071981 0 1.010223 0 0 0.096739 0.072105 0 1.008775 0
75
+ H H27 1 0.92593916 0.47828831 0.94955331 1 0 0.05388 0 0.944144 0 0 0.072066 0 1.009375 0 0 0.071992 0 1.01023 0 0 0.096736 0.072116 0 1.008781 0
76
+ H H28 1 0.93655448 0.58008237 0.16183606 1 0 0.055753 0 0.943332 0 0 0.072484 0 1.012525 0 0 0.07272 0 1.012497 0 0 0.096163 0.072354 0 1.012628 0
77
+ H H29 1 0.06344418 0.41991907 0.83816429 1 0 0.055756 0 0.943335 0 0 0.072494 0 1.012535 0 0 0.072734 0 1.012504 0 0 0.096165 0.072365 0 1.012635 0
78
+ H H30 1 0.37305141 0.56053365 0.11894846 1 0 0.056703 0 0.940909 0 0 0.077156 0 1.001646 0 0 0.076975 0 1.002452 0 0 0.097109 0.077334 0 1.000901 0
79
+ H H31 1 0.62694764 0.43946229 0.88105078 1 0 0.05669 0 0.940896 0 0 0.07713 0 1.001649 0 0 0.076953 0 1.002459 0 0 0.097075 0.077301 0 1.000909 0
80
+ H H32 1 0.37387539 0.75202305 0.08147995 1 0 0.058671 0 0.96335 0 0 0.073768 0 1.032201 0 0 0.074095 0 1.032454 0 0 0.097582 0.073467 0 1.032184 0
81
+ H H33 1 0.62612718 0.24797295 0.91852193 1 0 0.058677 0 0.963328 0 0 0.073786 0 1.032155 0 0 0.074117 0 1.032409 0 0 0.09758 0.073483 0 1.032135 0
82
+ H H34 1 0.50089700 0.64690064 0.91504257 1 0 0.055989 0 0.948071 0 0 0.073537 0 1.016894 0 0 0.073173 0 1.01797 0 0 0.096283 0.073647 0 1.016396 0
83
+ H H35 1 0.49910197 0.35309641 0.08495722 1 0 0.056001 0 0.948115 0 0 0.07355 0 1.016924 0 0 0.073187 0 1.018 0 0 0.09628 0.07366 0 1.016424 0
84
+ H H36 1 0.31577365 0.58615069 0.92035433 1 0 0.072085 0 0.946174 0 0 0.087585 0 1.01354 0 0 0.088328 0 1.01282 0 0 0.101457 0.086862 0 1.014223 0
85
+ H H37 1 0.68422378 0.41385181 0.07964434 1 0 0.072118 0 0.946171 0 0 0.087605 0 1.013543 0 0 0.088348 0 1.012825 0 0 0.101443 0.08688 0 1.014226 0
86
+ H H38 1 0.56067073 0.88480888 0.78793847 1 0 0.038062 0 0.945928 0 0 0.05148 0 1.024234 0 0 0.052075 0 1.023494 0 0 0.083935 0.050961 0 1.025001 0
87
+ H H39 1 0.43933393 0.11519050 0.21206708 1 0 0.038059 0 0.945937 0 0 0.051463 0 1.024263 0 0 0.052057 0 1.023524 0 0 0.083948 0.050947 0 1.025025 0
88
+ H H40 1 0.46204838 0.93150686 0.91815894 1 0 0.055368 0 0.945545 0 0 0.071631 0 1.012533 0 0 0.071451 0 1.013978 0 0 0.093407 0.071674 0 1.01172 0
89
+ H H41 1 0.53795143 0.06849466 0.08184528 1 0 0.055284 0 0.945666 0 0 0.071566 0 1.012639 0 0 0.071385 0 1.014083 0 0 0.093361 0.07161 0 1.011825 0
90
+ H H42 1 0.28380731 0.11251538 0.81480027 1 0 0.062779 0 0.963654 0 0 0.078905 0 1.035925 0 0 0.079524 0 1.03531 0 0 0.079887 0.078311 0 1.036599 0
91
+ H H43 1 0.71619726 0.88748609 0.18519987 1 0 0.062752 0 0.963657 0 0 0.078905 0 1.03591 0 0 0.079523 0 1.035294 0 0 0.07987 0.078311 0 1.036587 0
92
+ H H44 1 0.35972973 0.06233126 0.68336078 1 0 0.066332 0 0.960618 0 0 0.083431 0 1.02819 0 0 0.083523 0 1.028972 0 0 0.081986 0.083182 0 1.027946 0
93
+ H H45 1 0.64027394 0.93766585 0.31664145 1 0 0.066413 0 0.960583 0 0 0.083482 0 1.028176 0 0 0.083574 0 1.028958 0 0 0.082 0.083234 0 1.027932 0
94
+ H H46 1 0.57988531 0.16206954 0.79840476 1 0 0.03464 0 0.961317 0 0 0.05291 0 1.028174 0 0 0.052515 0 1.029557 0 0 0.085166 0.053156 0 1.027378 0
95
+ H H47 1 0.42012032 0.83793407 0.20159221 1 0 0.034636 0 0.961306 0 0 0.052878 0 1.028203 0 0 0.052483 0 1.029585 0 0 0.085147 0.053125 0 1.027404 0
96
+ H H48 1 0.61084292 0.16153677 0.65044119 1 0 0.059009 0 0.944177 0 0 0.078878 0 1.003761 0 0 0.078094 0 1.005808 0 0 0.097134 0.079387 0 1.00235 0
97
+ H H49 1 0.38915924 0.83846574 0.34955666 1 0 0.058961 0 0.944278 0 0 0.078874 0 1.003814 0 0 0.078091 0 1.00586 0 0 0.097129 0.079384 0 1.0024 0
98
+ C C50 1 0.98636775 0.30449044 0.27211007 1 0 0.093255 0 3.659591 0 0 0.040047 0 3.915432 0 0 0.043331 0 3.93142 0 0 -0.080921 0.037926 0 3.904378 0
99
+ C C51 1 0.01362751 0.69550881 0.72789144 1 0 0.093269 0 3.659624 0 0 0.040007 0 3.915514 0 0 0.043296 0 3.931503 0 0 -0.080891 0.037884 0 3.904461 0
100
+ C C52 1 0.11359177 0.41494092 0.22486733 1 0 -0.174375 0 3.691006 0 0 -0.211354 0 3.946482 0 0 -0.213419 0 3.96107 0 0 -0.17884 -0.209496 0 3.936189 0
101
+ C C53 1 0.88640475 0.58505725 0.77513423 1 0 -0.174333 0 3.690983 0 0 -0.211297 0 3.94646 0 0 -0.213369 0 3.961062 0 0 -0.178886 -0.209438 0 3.936167 0
102
+ C C54 1 0.06265468 0.54944278 0.13270909 1 0 0.032125 0 3.661844 0 0 -0.025088 0 3.921702 0 0 -0.021478 0 3.936228 0 0 -0.078443 -0.027232 0 3.911183 0
103
+ C C55 1 0.93734523 0.45055758 0.86729214 1 0 0.032149 0 3.661835 0 0 -0.025134 0 3.921767 0 0 -0.021528 0 3.936298 0 0 -0.078448 -0.027278 0 3.911242 0
104
+ C C56 1 0.32228645 0.66319057 0.06721872 1 0 0.015193 0 3.649628 0 0 -0.041599 0 3.904999 0 0 -0.037879 0 3.91764 0 0 -0.080401 -0.04389 0 3.89589 0
105
+ C C57 1 0.67771607 0.33680646 0.93277964 1 0 0.015206 0 3.649595 0 0 -0.041552 0 3.904876 0 0 -0.037849 0 3.917545 0 0 -0.080347 -0.043831 0 3.895754 0
106
+ C C58 1 0.37176402 0.67046723 0.93731027 1 0 0.000684 0 3.644512 0 0 -0.061885 0 3.90738 0 0 -0.058344 0 3.920773 0 0 -0.081878 -0.064136 0 3.897978 0
107
+ C C59 1 0.62823709 0.32953311 0.06268913 1 0 0.000583 0 3.644628 0 0 -0.061979 0 3.907486 0 0 -0.058437 0 3.92089 0 0 -0.0819 -0.064228 0 3.898074 0
108
+ C C60 1 0.44520478 0.92298280 0.83457968 1 0 0.033418 0 3.678854 0 0 -0.022672 0 3.935304 0 0 -0.019819 0 3.951386 0 0 -0.080642 -0.024577 0 3.924416 0
109
+ C C61 1 0.55479866 0.07701760 0.16542257 1 0 0.033553 0 3.678912 0 0 -0.022544 0 3.935352 0 0 -0.019689 0 3.951431 0 0 -0.080584 -0.02445 0 3.924467 0
110
+ C C62 1 0.39167233 0.07188546 0.76204762 1 0 -0.163285 0 3.691198 0 0 -0.199546 0 3.939255 0 0 -0.201406 0 3.954479 0 0 -0.178378 -0.198172 0 3.929054 0
111
+ C C63 1 0.60833239 0.92811383 0.23795305 1 0 -0.163316 0 3.691099 0 0 -0.199559 0 3.939131 0 0 -0.201427 0 3.954368 0 0 -0.178375 -0.198185 0 3.928933 0
112
+ C C64 1 0.52029846 0.17994217 0.72534271 1 0 0.087295 0 3.643603 0 0 0.03319 0 3.897433 0 0 0.036561 0 3.913545 0 0 -0.082061 0.03096 0 3.88616 0
113
+ C C65 1 0.47970382 0.82005819 0.27465730 1 0 0.08727 0 3.643649 0 0 0.033146 0 3.897485 0 0 0.036517 0 3.913596 0 0 -0.08206 0.030917 0 3.886214 0
114
+ C C66 1 0.59643025 0.17128937 0.42880789 1 0 0.28694 0 3.955102 0 0 0.27218 0 4.247885 0 0 0.291123 0 4.262574 0 0 0.149257 0.25927 0 4.237986 0
115
+ C C67 1 0.40356232 0.82871528 0.57118944 1 0 0.28702 0 3.955127 0 0 0.272254 0 4.247897 0 0 0.291193 0 4.262586 0 0 0.149351 0.259343 0 4.237998 0
116
+ C C68 1 0.91018462 0.33323069 0.58396743 1 0 0.301033 0 3.948846 0 0 0.28464 0 4.238054 0 0 0.304272 0 4.25309 0 0 0.152982 0.271176 0 4.228002 0
117
+ C C69 1 0.08981036 0.66677196 0.41603978 1 0 0.301095 0 3.948903 0 0 0.284713 0 4.238079 0 0 0.304348 0 4.253112 0 0 0.153071 0.271248 0 4.228026 0
118
+ C C70 1 0.74512924 0.79206662 0.99653337 1 0 0.253675 0 3.93901 0 0 0.24565 0 4.233707 0 0 0.261923 0 4.249131 0 0 0.136604 0.234432 0 4.224081 0
119
+ C C71 1 0.25487122 0.20792506 0.00347243 1 0 0.253694 0 3.939192 0 0 0.245671 0 4.233881 0 0 0.261946 0 4.2493 0 0 0.136606 0.234454 0 4.224255 0
120
+ S S72 1 0.46513061 0.29756105 0.37895952 1 0 -0.322608 0 2.427245 0 0 -0.277168 0 2.834275 0 0 -0.290021 0 2.815465 0 0 -0.142774 -0.268524 0 2.846645 0
121
+ S S73 1 0.53486178 0.70244584 0.62104054 1 0 -0.322583 0 2.427046 0 0 -0.277128 0 2.834042 0 0 -0.289981 0 2.815236 0 0 -0.142794 -0.268483 0 2.846409 0
122
+ S S74 1 0.04001489 0.21770491 0.64673674 1 0 -0.327805 0 2.390872 0 0 -0.280436 0 2.788558 0 0 -0.293533 0 2.769609 0 0 -0.138382 -0.271666 0 2.801514 0
123
+ S S75 1 0.95998159 0.78229332 0.35326808 1 0 -0.327842 0 2.390969 0 0 -0.280475 0 2.788658 0 0 -0.293568 0 2.769702 0 0 -0.138418 -0.271703 0 2.801618 0
124
+ S S76 1 0.81549184 0.95007974 0.91023243 1 0 -0.316129 0 2.484386 0 0 -0.265226 0 2.887464 0 0 -0.279945 0 2.872171 0 0 -0.145627 -0.255999 0 2.899089 0
125
+ S S77 1 0.18450841 0.04991522 0.08977257 1 0 -0.316139 0 2.48442 0 0 -0.265221 0 2.887465 0 0 -0.279942 0 2.872173 0 0 -0.145609 -0.255995 0 2.899089 0
126
+ N N78 1 0.04280044 0.16094114 0.34169888 1 0 -0.607551 0 3.168179 0 0 -0.545989 0 3.42192 0 0 -0.565354 0 3.423514 0 0 -0.644065 -0.532349 0 3.420464 0
127
+ N N79 1 0.95719341 0.83906140 0.65830285 1 0 -0.607541 0 3.168059 0 0 -0.546031 0 3.421928 0 0 -0.565395 0 3.423517 0 0 -0.644097 -0.532393 0 3.420473 0
128
+ N N80 1 0.14952740 0.68087833 0.10633334 1 0 -0.39211 0 3.263174 0 0 -0.314206 0 3.51283 0 0 -0.332561 0 3.526078 0 0 -0.500993 -0.301224 0 3.503355 0
129
+ N N81 1 0.85047494 0.31912096 0.89366856 1 0 -0.392113 0 3.263167 0 0 -0.314193 0 3.512841 0 0 -0.332538 0 3.526088 0 0 -0.501009 -0.301211 0 3.503351 0
130
+ N N82 1 0.32723797 0.81460507 0.86171063 1 0 -0.383869 0 3.27021 0 0 -0.29781 0 3.517099 0 0 -0.316638 0 3.530688 0 0 -0.499605 -0.28445 0 3.507082 0
131
+ N N83 1 0.67276430 0.18539532 0.13829101 1 0 -0.383943 0 3.270313 0 0 -0.297911 0 3.517245 0 0 -0.316736 0 3.53083 0 0 -0.499619 -0.28455 0 3.50723 0
132
+ N N84 1 0.45572189 0.33294216 0.69157119 1 0 -0.611241 0 3.207351 0 0 -0.543802 0 3.462329 0 0 -0.564924 0 3.464621 0 0 -0.646657 -0.528731 0 3.459888 0
133
+ N N85 1 0.54427921 0.66705821 0.30842983 1 0 -0.611189 0 3.207318 0 0 -0.54375 0 3.462281 0 0 -0.564875 0 3.464571 0 0 -0.646651 -0.528681 0 3.45984 0
134
+ N N86 1 0.69464595 0.08119380 0.46077743 1 0 -0.495862 0 2.914464 0 0 -0.440398 0 3.202826 0 0 -0.456411 0 3.206412 0 0 -0.389785 -0.429834 0 3.200551 0
135
+ N N87 1 0.30535069 0.91880318 0.53921952 1 0 -0.495912 0 2.914567 0 0 -0.44044 0 3.2029 0 0 -0.456458 0 3.206504 0 0 -0.389835 -0.429877 0 3.200626 0
136
+ N N88 1 0.81415377 0.41668334 0.54181380 1 0 -0.498008 0 3.004358 0 0 -0.435696 0 3.30991 0 0 -0.454053 0 3.313558 0 0 -0.405748 -0.423556 0 3.307638 0
137
+ N N89 1 0.18584333 0.58332262 0.45819383 1 0 -0.498055 0 3.004489 0 0 -0.435752 0 3.310034 0 0 -0.454112 0 3.313679 0 0 -0.405798 -0.423612 0 3.307762 0
138
+ N N90 1 0.69351812 0.67945271 0.05729584 1 0 -0.473096 0 2.661791 0 0 -0.436576 0 2.890405 0 0 -0.449098 0 2.900854 0 0 -0.346945 -0.428498 0 2.883847 0
139
+ N N91 1 0.30648240 0.32053789 0.94271103 1 0 -0.47309 0 2.661897 0 0 -0.436609 0 2.890551 0 0 -0.449134 0 2.900998 0 0 -0.346975 -0.428531 0 2.883994 0
qmof_database/relaxed_structures/qmof-0cc0d1a.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Al4H27C46IO20
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.74973848
5
+ _cell_length_b 18.44264714
6
+ _cell_length_c 20.44543412
7
+ _cell_angle_alpha 72.32669179
8
+ _cell_angle_beta 89.93844282
9
+ _cell_angle_gamma 89.86264343
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Al4H27C46IO20
12
+ _chemical_formula_sum 'Al4 H27 C46 I1 O20'
13
+ _cell_volume 2424.98125147
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 0.10116641 0.49993560 0.50042636 1 2.505187 0 0.408281 1.651036 0 2.567342 0
35
+ Al Al1 1 0.60142292 0.50050933 0.49929169 1 2.504303 0 0.408346 1.649902 0 2.567395 0
36
+ Al Al2 1 0.64423134 0.00034790 0.99907571 1 2.501562 0 0.407174 1.645066 0 2.575655 0
37
+ Al Al3 1 0.14387025 0.99951637 0.00020332 1 2.502279 0 0.408076 1.647095 0 2.571448 0
38
+ H H4 1 0.11533977 0.85093386 0.70703768 1 0.058442 0 0.100723 0.096159 0 0.989725 0
39
+ H H5 1 0.97412744 0.67035650 0.86571567 1 0.043731 0 0.105306 0.100477 0 0.979414 0
40
+ H H6 1 0.63222478 0.64670172 0.79547138 1 0.077896 0 0.104357 0.096274 0 0.999369 0
41
+ H H7 1 0.54668571 0.80515063 0.75872232 1 0.075671 0 0.102241 0.096327 0 0.990846 0
42
+ H H8 1 0.26019368 0.17183140 0.36336797 1 0.085794 0 0.106193 0.097918 0 0.983674 0
43
+ H H9 1 0.60822756 0.14544047 0.29504024 1 0.09821 0 0.105538 0.101573 0 0.978777 0
44
+ H H10 1 0.04483782 0.19680273 0.23899655 1 0.083483 0 0.107535 0.102676 0 0.98161 0
45
+ H H11 1 0.13672040 0.35452925 0.20308217 1 0.093546 0 0.10913 0.11463 0 0.98097 0
46
+ H H12 1 0.73462944 0.29096504 0.37342454 1 0.018871 0 0.088912 0.121508 0 1.007385 0
47
+ H H13 1 0.86155775 0.21891887 0.34852055 1 0.012981 0 0.081011 0.099426 0 1.020155 0
48
+ H H14 1 0.97693139 0.30797682 0.34006648 1 0.048042 0 0.08722 0.121163 0 1.031107 0
49
+ H H15 1 0.85121792 0.30175970 0.22423993 1 0.028124 0 0.085662 0.073612 0 1.046044 0
50
+ H H16 1 0.73415576 0.37470763 0.24923353 1 0.024213 0 0.097693 0.10108 0 0.963952 0
51
+ H H17 1 0.58439687 0.92574639 0.64924631 1 0.008347 0 0.086031 0.10916 0 1.009335 0
52
+ H H18 1 0.83701015 0.95108457 0.63413852 1 0.028189 0 0.087857 0.114148 0 1.000817 0
53
+ H H19 1 0.67449227 0.96048955 0.56380148 1 0.038473 0 0.087811 0.113056 0 1.002472 0
54
+ H H20 1 0.88434001 0.84333914 0.58160458 1 0.017929 0 0.094483 0.091264 0 0.96973 0
55
+ H H21 1 0.63340224 0.81806302 0.59780367 1 0.047648 0 0.093494 0.089285 0 0.999395 0
56
+ H H22 1 0.22982737 0.69781246 0.63125269 1 0.045699 0 0.087366 0.119191 0 1.016668 0
57
+ H H23 1 0.35101579 0.77355358 0.65180786 1 0.018044 0 0.081238 0.100109 0 1.02908 0
58
+ H H24 1 0.47451205 0.68522755 0.66320754 1 0.05604 0 0.086482 0.118583 0 1.036592 0
59
+ H H25 1 0.35242351 0.69575630 0.77753355 1 0.02476 0 0.089194 0.076449 0 1.030888 0
60
+ H H26 1 0.23338493 0.62041617 0.75666312 1 0.063784 0 0.097307 0.096331 0 0.963184 0
61
+ H H27 1 0.35041017 0.59809990 0.49018318 1 0.622041 0 0.360659 0.441721 0 0.835441 0
62
+ H H28 1 0.85142865 0.40146057 0.51232925 1 0.613669 0 0.360159 0.441289 0 0.836445 0
63
+ H H29 1 0.39553232 0.90292605 0.00627026 1 0.639388 0 0.35994 0.441488 0 0.835307 0
64
+ H H30 1 0.89434422 0.09718916 0.99307426 1 0.638461 0 0.360539 0.442449 0 0.834015 0
65
+ C C31 1 0.35144589 0.42293521 0.42335323 1 1.66751 0 0.277596 0.723991 0 4.157877 0
66
+ C C32 1 0.35263566 0.39565101 0.60500986 1 1.697876 0 0.278088 0.707697 0 4.170144 0
67
+ C C33 1 0.84959208 0.57724578 0.57653160 1 1.660497 0 0.275011 0.723862 0 4.160516 0
68
+ C C34 1 0.85226628 0.60450197 0.39459258 1 1.700648 0 0.278241 0.707011 0 4.171061 0
69
+ C C35 1 0.85652762 0.66646955 0.33139568 1 0.120228 0 -0.003815 -0.148186 0 3.848388 0
70
+ C C36 1 0.86711046 0.72028570 0.27891076 1 -0.272759 0 -0.005905 0.032749 0 4.2381 0
71
+ C C37 1 0.87834870 0.77963550 0.22094604 1 -0.225681 0 -0.007313 0.028153 0 4.237022 0
72
+ C C38 1 0.88890428 0.83354577 0.16851927 1 0.158672 0 -0.000659 -0.140445 0 3.840466 0
73
+ C C39 1 0.81607223 0.79377683 0.68726826 1 0.015998 0 0.008289 0.098202 0 3.635231 0
74
+ C C40 1 0.00720238 0.80519587 0.72636614 1 -0.045324 0 -0.073151 -0.150523 0 3.600979 0
75
+ C C41 1 0.89535358 0.87743117 0.87753768 1 0.193995 0 -0.050574 -0.218972 0 3.998037 0
76
+ C C42 1 0.84879880 0.62126501 0.62372483 1 0.19028 0 -0.046226 -0.223368 0 3.963241 0
77
+ C C43 1 0.69133896 0.77983946 0.75486293 1 -0.03407 0 -0.070245 -0.11389 0 3.609625 0
78
+ C C44 1 0.88228313 0.79329888 0.79425471 1 0.120034 0 0.006497 0.126077 0 3.8194 0
79
+ C C45 1 0.73824264 0.69286219 0.77594201 1 -0.042203 0 -0.069722 -0.073327 0 3.660032 0
80
+ C C46 1 0.86134296 0.70466695 0.70773940 1 0.092368 0 0.002676 0.036979 0 3.79032 0
81
+ C C47 1 0.92870466 0.70489017 0.81433071 1 1.6e-05 0 -0.06667 -0.106684 0 3.609693 0
82
+ C C48 1 0.05359421 0.71789248 0.74727929 1 0.026093 0 0.004953 0.098376 0 3.661881 0
83
+ C C49 1 0.89163030 0.83835535 0.83902811 1 -0.475633 0 -0.023689 -0.027576 0 4.090112 0
84
+ C C50 1 0.85182665 0.65962856 0.66295491 1 -0.48659 0 -0.016518 -0.007542 0 4.091589 0
85
+ C C51 1 0.50247112 0.19205943 0.27549850 1 -0.076269 0 -0.067396 -0.103291 0 3.601699 0
86
+ C C52 1 0.30973305 0.20595395 0.31243210 1 -0.040522 0 -0.066062 -0.075129 0 3.637166 0
87
+ C C53 1 0.35085881 0.37830306 0.37646737 1 0.011193 0 -0.039866 -0.205868 0 3.955231 0
88
+ C C54 1 0.39338737 0.12184118 0.12253628 1 0.204811 0 -0.040326 -0.197174 0 3.970869 0
89
+ C C55 1 0.55424622 0.27888517 0.25545671 1 0.048801 0 0.002177 0.076636 0 3.651754 0
90
+ C C56 1 0.35954357 0.29396622 0.29311740 1 0.102855 0 0.007055 0.084088 0 3.79031 0
91
+ C C57 1 0.43218461 0.29311100 0.18761130 1 -0.147988 0 -0.029747 0.014069 0 3.536545 0
92
+ C C58 1 0.38175593 0.20494933 0.20661398 1 0.141526 0 0.005442 0.108191 0 3.809493 0
93
+ C C59 1 0.23966683 0.30742429 0.22390931 1 -0.012332 0 -0.070398 -0.099137 0 3.632969 0
94
+ C C60 1 0.18967078 0.22072581 0.24436775 1 -0.027924 0 -0.066798 -0.069542 0 3.624899 0
95
+ C C61 1 0.35147504 0.33940115 0.33775472 1 -0.291617 0 -0.019922 -0.023554 0 4.08362 0
96
+ C C62 1 0.39075111 0.16005671 0.16174414 1 -0.472029 0 -0.029887 -0.032725 0 4.096556 0
97
+ C C63 1 0.35695333 0.33379563 0.66828567 1 0.092951 0 -0.004958 -0.151017 0 3.848044 0
98
+ C C64 1 0.36735228 0.28000630 0.72082946 1 -0.254926 0 -0.004889 0.035191 0 4.237809 0
99
+ C C65 1 0.37831538 0.22060962 0.77877154 1 -0.235617 0 -0.007208 0.027972 0 4.23836 0
100
+ C C66 1 0.38847795 0.16667279 0.83118240 1 0.176169 0 0.000223 -0.139469 0 3.841244 0
101
+ C C67 1 0.39283963 0.10451305 0.89437533 1 1.701555 0 0.277563 0.704148 0 4.172796 0
102
+ C C68 1 0.39374142 0.07721753 0.07572202 1 1.632075 0 0.278258 0.724159 0 4.150598 0
103
+ C C69 1 0.89318927 0.89563525 0.10526731 1 1.697457 0 0.277209 0.703415 0 4.173516 0
104
+ C C70 1 0.89538561 0.92240959 0.92383574 1 1.649523 0 0.276037 0.727003 0 4.15503 0
105
+ C C71 1 0.75073775 0.31237402 0.26277611 1 0.008985 0 -0.166128 -0.158575 0 4.022357 0
106
+ C C72 1 0.83599472 0.28060904 0.33517648 1 -0.044625 0 -0.244068 -0.340826 0 3.936832 0
107
+ C C73 1 0.76025360 0.84322129 0.61684953 1 0.00407 0 -0.16139 -0.155915 0 4.018012 0
108
+ C C74 1 0.71147121 0.92461575 0.61587599 1 -0.06438 0 -0.241208 -0.343802 0 3.980518 0
109
+ C C75 1 0.24944894 0.68290232 0.74086570 1 -0.047364 0 -0.163623 -0.157115 0 4.023835 0
110
+ C C76 1 0.33126698 0.71147529 0.66775568 1 -0.080188 0 -0.245766 -0.346692 0 3.944491 0
111
+ I I77 1 0.52993760 0.36048608 0.08935987 1 0.048563 0 0.017533 -0.091156 0 1.213394 0
112
+ O O78 1 0.52100742 0.41941535 0.57932988 1 -1.22842 0 -0.223892 -0.576693 0 2.286601 0
113
+ O O79 1 0.18270625 0.43966608 0.44290943 1 -1.236548 0 -0.229955 -0.5872 0 2.279249 0
114
+ O O80 1 0.02073921 0.58060502 0.42021708 1 -1.226743 0 -0.224256 -0.576648 0 2.287489 0
115
+ O O81 1 0.18241510 0.41918581 0.58087181 1 -1.228104 0 -0.2254 -0.578118 0 2.279085 0
116
+ O O82 1 0.01933169 0.55980606 0.55801849 1 -1.240657 0 -0.231377 -0.591178 0 2.277155 0
117
+ O O83 1 0.52088754 0.44048828 0.44149585 1 -1.239505 0 -0.229649 -0.586989 0 2.27586 0
118
+ O O84 1 0.35088209 0.54474153 0.49289124 1 -1.422224 0 -0.446465 -0.998357 0 2.184497 0
119
+ O O85 1 0.68115846 0.56060548 0.55674369 1 -1.241023 0 -0.231534 -0.591126 0 2.280112 0
120
+ O O86 1 0.68221308 0.58099121 0.41870101 1 -1.228898 0 -0.224236 -0.575453 0 2.278256 0
121
+ O O87 1 0.85138898 0.45552629 0.50671302 1 -1.414065 0 -0.446159 -0.998364 0 2.186716 0
122
+ O O88 1 0.22460700 0.05936928 0.05768061 1 -1.231479 0 -0.227564 -0.58393 0 2.281605 0
123
+ O O89 1 0.56317928 0.08115275 0.91839798 1 -1.220322 0 -0.223474 -0.573211 0 2.278942 0
124
+ O O90 1 0.72599485 0.94048350 0.94199609 1 -1.244503 0 -0.229462 -0.589501 0 2.283704 0
125
+ O O91 1 0.56263491 0.06056600 0.05626155 1 -1.226558 0 -0.227501 -0.584839 0 2.284114 0
126
+ O O92 1 0.72466792 0.91959160 0.07979885 1 -1.225732 0 -0.223352 -0.57354 0 2.284797 0
127
+ O O93 1 0.22447579 0.08055351 0.91981524 1 -1.22533 0 -0.223261 -0.573504 0 2.284164 0
128
+ O O94 1 0.39462705 0.95533654 0.00663485 1 -1.437741 0 -0.445819 -0.996309 0 2.181965 0
129
+ O O95 1 0.06337249 0.91892401 0.08120515 1 -1.222872 0 -0.22418 -0.573432 0 2.278482 0
130
+ O O96 1 0.06402165 0.93932431 0.94321202 1 -1.234353 0 -0.230962 -0.59166 0 2.283719 0
131
+ O O97 1 0.89410310 0.04470819 0.99289769 1 -1.436434 0 -0.446183 -0.996861 0 2.181488 0
qmof_database/relaxed_structures/qmof-10609b1.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd2H14C6NCl5O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.69497011
5
+ _cell_length_b 9.60751481
6
+ _cell_length_c 11.38342037
7
+ _cell_angle_alpha 76.05373815
8
+ _cell_angle_beta 90.25431073
9
+ _cell_angle_gamma 89.36180982
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd2H14C6NCl5O
12
+ _chemical_formula_sum 'Cd4 H28 C12 N2 Cl10 O2'
13
+ _cell_volume 710.55763991
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 0.74325971 0.23311305 0.75934685 1 0 1.010023 0 1.912833 0 0 0.864143 0 2.371506 0 0 0.911907 0 2.327134 0 0 0.546244 0.829725 0 2.402335 0
49
+ Cd Cd1 1 0.25673822 0.76688442 0.24065501 1 0 1.009988 0 1.91289 0 0 0.864112 0 2.371556 0 0 0.911869 0 2.327192 0 0 0.546235 0.829692 0 2.402389 0
50
+ Cd Cd2 1 0.24559438 0.07580055 0.91779233 1 0 0.963774 0 2.024803 0 0 0.825523 0 2.484879 0 0 0.869032 0 2.445882 0 0 0.507256 0.794374 0 2.511893 0
51
+ Cd Cd3 1 0.75440650 0.92419691 0.08220776 1 0 0.963816 0 2.024725 0 0 0.825568 0 2.484799 0 0 0.869077 0 2.445801 0 0 0.507279 0.79442 0 2.511815 0
52
+ H H4 1 0.70492202 0.48698682 0.88619607 1 0 0.104285 0 0.952376 0 0 0.119556 0 1.012892 0 0 0.120822 0 1.012806 0 0 0.088015 0.118609 0 1.012986 0
53
+ H H5 1 0.29507278 0.51301388 0.11379988 1 0 0.104229 0 0.952339 0 0 0.119525 0 1.012851 0 0 0.120793 0 1.012768 0 0 0.087998 0.118579 0 1.012946 0
54
+ H H6 1 0.81609237 0.64117595 0.91485052 1 0 0.09166 0 0.947745 0 0 0.102458 0 1.020653 0 0 0.103721 0 1.02032 0 0 0.086827 0.101581 0 1.02091 0
55
+ H H7 1 0.18390252 0.35882260 0.08514938 1 0 0.09169 0 0.947766 0 0 0.102475 0 1.020724 0 0 0.10374 0 1.020391 0 0 0.086842 0.101598 0 1.020981 0
56
+ H H8 1 0.65133713 0.61577677 0.66681425 1 0 0.101351 0 0.904234 0 0 0.114775 0 0.964576 0 0 0.116075 0 0.964246 0 0 0.113252 0.1138 0 0.964793 0
57
+ H H9 1 0.34866359 0.38422928 0.33318145 1 0 0.101342 0 0.904287 0 0 0.114783 0 0.964611 0 0 0.116083 0 0.96428 0 0 0.113241 0.113808 0 0.96483 0
58
+ H H10 1 0.54277122 0.71363789 0.76616243 1 0 0.085659 0 0.930067 0 0 0.101179 0 0.990057 0 0 0.101998 0 0.990146 0 0 0.108833 0.100521 0 0.990088 0
59
+ H H11 1 0.45722954 0.28636709 0.23383526 1 0 0.085726 0 0.930041 0 0 0.101253 0 0.990009 0 0 0.102071 0 0.990098 0 0 0.108848 0.100595 0 0.990043 0
60
+ H H12 1 0.08279286 0.85290426 0.59610212 1 0 0.079574 0 0.94182 0 0 0.093754 0 1.006098 0 0 0.094662 0 1.005907 0 0 0.102122 0.092942 0 1.006796 0
61
+ H H13 1 0.91721247 0.14709104 0.40389575 1 0 0.079583 0 0.941836 0 0 0.09375 0 1.006103 0 0 0.094659 0 1.005912 0 0 0.102106 0.092938 0 1.006803 0
62
+ H H14 1 0.96824606 0.69856640 0.56617049 1 0 0.101524 0 0.903548 0 0 0.114821 0 0.962041 0 0 0.116405 0 0.960951 0 0 0.113683 0.113423 0 0.963175 0
63
+ H H15 1 0.03174885 0.30143001 0.43382984 1 0 0.101501 0 0.903581 0 0 0.114711 0 0.962189 0 0 0.116298 0 0.961098 0 0 0.113661 0.113317 0 0.963313 0
64
+ H H16 1 0.16489799 0.72527774 0.80577941 1 0 0.094438 0 0.944941 0 0 0.108987 0 1.009733 0 0 0.110206 0 1.009503 0 0 0.085852 0.107467 0 1.011445 0
65
+ H H17 1 0.83510736 0.27471757 0.19421934 1 0 0.094402 0 0.944806 0 0 0.108953 0 1.009623 0 0 0.110171 0 1.00939 0 0 0.085857 0.107435 0 1.011333 0
66
+ H H18 1 0.25539728 0.62434548 0.70478243 1 0 0.104594 0 0.941793 0 0 0.119226 0 1.004717 0 0 0.120418 0 1.005007 0 0 0.095931 0.118537 0 1.004373 0
67
+ H H19 1 0.74460061 0.37564770 0.29521591 1 0 0.104618 0 0.941778 0 0 0.119242 0 1.004714 0 0 0.120433 0 1.005 0 0 0.095922 0.118552 0 1.004373 0
68
+ H H20 1 0.78216226 0.99858394 0.55128266 1 0 0.10956 0 0.960456 0 0 0.12403 0 1.032565 0 0 0.125412 0 1.032056 0 0 0.097998 0.12297 0 1.032934 0
69
+ H H21 1 0.21785061 0.00142315 0.44872332 1 0 0.109621 0 0.960446 0 0 0.124078 0 1.032543 0 0 0.125461 0 1.032033 0 0 0.097968 0.123019 0 1.032909 0
70
+ H H22 1 0.55313518 0.93087613 0.61984927 1 0 0.117428 0 0.930311 0 0 0.139704 0 0.98664 0 0 0.140559 0 0.987041 0 0 0.104799 0.138931 0 0.986617 0
71
+ H H23 1 0.44687619 0.06912989 0.38015606 1 0 0.11748 0 0.930246 0 0 0.139735 0 0.986593 0 0 0.140589 0 0.986993 0 0 0.104806 0.138962 0 0.98657 0
72
+ H H24 1 0.66288987 0.84933716 0.50845961 1 0 0.123847 0 0.961407 0 0 0.139659 0 1.027544 0 0 0.141644 0 1.026618 0 0 0.096804 0.138266 0 1.028051 0
73
+ H H25 1 0.33711542 0.15067317 0.49154223 1 0 0.123943 0 0.961522 0 0 0.139758 0 1.027613 0 0 0.141743 0 1.026685 0 0 0.096848 0.138366 0 1.028117 0
74
+ H H26 1 0.10482902 0.39422997 0.72264503 1 0 0.3782 0 0.852876 0 0 0.355899 0 0.921542 0 0 0.364973 0 0.91139 0 0 0.29896 0.349169 0 0.92946 0
75
+ H H27 1 0.89516891 0.60576643 0.27735617 1 0 0.378178 0 0.852879 0 0 0.355888 0 0.921528 0 0 0.364956 0 0.911382 0 0 0.29899 0.349159 0 0.929445 0
76
+ H H28 1 0.83592896 0.85681904 0.74537788 1 0 0.261905 0 0.861829 0 0 0.250438 0 0.917537 0 0 0.256051 0 0.914009 0 0 0.30016 0.246385 0 0.920332 0
77
+ H H29 1 0.16408243 0.14317947 0.25462547 1 0 0.261958 0 0.861811 0 0 0.250503 0 0.917493 0 0 0.25612 0 0.913958 0 0 0.300188 0.24645 0 0.920289 0
78
+ H H30 1 0.08241188 0.47773549 0.89236360 1 0 0.032137 0 0.938253 0 0 0.04413 0 1.001699 0 0 0.044296 0 1.001817 0 0 0.090802 0.043894 0 1.001771 0
79
+ H H31 1 0.91758301 0.52226306 0.10763630 1 0 0.032163 0 0.938267 0 0 0.044153 0 1.001717 0 0 0.044319 0 1.001836 0 0 0.090813 0.043917 0 1.00179 0
80
+ C C32 1 0.00024600 0.53332791 0.81036401 1 0 0.26455 0 3.583351 0 0 0.237745 0 3.844244 0 0 0.244834 0 3.855252 0 0 -0.011773 0.232623 0 3.836911 0
81
+ C C33 1 0.99975186 0.46666956 0.18963433 1 0 0.264478 0 3.583366 0 0 0.237699 0 3.844248 0 0 0.244781 0 3.855255 0 0 -0.011788 0.232575 0 3.836919 0
82
+ C C34 1 0.79586623 0.58029950 0.84524540 1 0 -0.203944 0 3.651179 0 0 -0.245929 0 3.902485 0 0 -0.248551 0 3.91496 0 0 -0.173763 -0.243724 0 3.893581 0
83
+ C C35 1 0.20413011 0.41970013 0.15475251 1 0 -0.20382 0 3.651071 0 0 -0.245902 0 3.902538 0 0 -0.248529 0 3.915017 0 0 -0.173747 -0.243699 0 3.893635 0
84
+ C C36 1 0.68305352 0.67243273 0.73785392 1 0 0.011436 0 3.509762 0 0 -0.04578 0 3.759943 0 0 -0.042353 0 3.770719 0 0 -0.061643 -0.048076 0 3.751976 0
85
+ C C37 1 0.31694577 0.32757010 0.26214333 1 0 0.0113 0 3.509919 0 0 -0.04589 0 3.760084 0 0 -0.042468 0 3.770878 0 0 -0.061636 -0.048188 0 3.75212 0
86
+ C C38 1 0.00186494 0.75497030 0.63681675 1 0 0.008164 0 3.53407 0 0 -0.050192 0 3.788385 0 0 -0.046267 0 3.798303 0 0 -0.065745 -0.053163 0 3.78264 0
87
+ C C39 1 0.99813139 0.24502824 0.36318050 1 0 0.008228 0 3.534044 0 0 -0.050042 0 3.788347 0 0 -0.046119 0 3.798262 0 0 -0.065678 -0.053012 0 3.782606 0
88
+ C C40 1 0.11937797 0.66170698 0.74177911 1 0 -0.214208 0 3.65533 0 0 -0.258462 0 3.909356 0 0 -0.260904 0 3.921248 0 0 -0.173412 -0.256609 0 3.90205 0
89
+ C C41 1 0.88062134 0.33829049 0.25821747 1 0 -0.214189 0 3.655187 0 0 -0.258448 0 3.909208 0 0 -0.260881 0 3.92109 0 0 -0.173402 -0.256593 0 3.901898 0
90
+ C C42 1 0.69303373 0.90206174 0.58176283 1 0 -0.183699 0 3.540653 0 0 -0.287039 0 3.791084 0 0 -0.285226 0 3.79908 0 0 -0.146324 -0.287707 0 3.785077 0
91
+ C C43 1 0.30696857 0.09794645 0.41823771 1 0 -0.18393 0 3.540791 0 0 -0.287204 0 3.791137 0 0 -0.285392 0 3.799132 0 0 -0.146335 -0.287874 0 3.785132 0
92
+ N N44 1 0.80549379 0.80093126 0.68001123 1 0 -0.061381 0 3.395068 0 0 0.029447 0 3.601826 0 0 0.017245 0 3.621453 0 0 -0.35815 0.037483 0 3.588491 0
93
+ N N45 1 0.19451003 0.19907156 0.31998864 1 0 -0.061483 0 3.395175 0 0 0.029304 0 3.601983 0 0 0.017102 0 3.621609 0 0 -0.358249 0.037338 0 3.588653 0
94
+ Cl Cl46 1 0.58817521 0.96271816 0.86037328 1 0 -0.552189 0 1.183169 0 0 -0.487909 0 1.48826 0 0 -0.508131 0 1.467516 0 0 -0.260972 -0.473025 0 1.502863 0
95
+ Cl Cl47 1 0.41182420 0.03727931 0.13962770 1 0 -0.552201 0 1.183174 0 0 -0.487911 0 1.488234 0 0 -0.50814 0 1.467507 0 0 -0.260979 -0.473023 0 1.502833 0
96
+ Cl Cl48 1 0.41581851 0.32263566 0.85229057 1 0 -0.550683 0 1.045532 0 0 -0.483114 0 1.31969 0 0 -0.503009 0 1.299267 0 0 -0.278795 -0.468831 0 1.33372 0
97
+ Cl Cl49 1 0.58417794 0.67736182 0.14771217 1 0 -0.550691 0 1.045532 0 0 -0.483147 0 1.319722 0 0 -0.503041 0 1.299301 0 0 -0.278811 -0.468863 0 1.333753 0
98
+ Cl Cl50 1 0.90793028 0.18380507 0.98904388 1 0 -0.537839 0 1.16482 0 0 -0.470225 0 1.468294 0 0 -0.491527 0 1.448028 0 0 -0.259628 -0.45486 0 1.48255 0
99
+ Cl Cl51 1 0.09206910 0.81619240 0.01095622 1 0 -0.537862 0 1.164838 0 0 -0.470241 0 1.468294 0 0 -0.491544 0 1.448033 0 0 -0.259636 -0.454875 0 1.482549 0
100
+ Cl Cl52 1 0.62578118 0.30381321 0.54945853 1 0 -0.60221 0 0.851506 0 0 -0.546251 0 1.100608 0 0 -0.564979 0 1.081699 0 0 -0.355606 -0.5333 0 1.114214 0
101
+ Cl Cl53 1 0.37422119 0.69619069 0.45054376 1 0 -0.602199 0 0.851528 0 0 -0.546239 0 1.100626 0 0 -0.564964 0 1.081719 0 0 -0.355593 -0.533284 0 1.114233 0
102
+ Cl Cl54 1 0.06836124 0.08836754 0.71402740 1 0 -0.559456 0 1.013092 0 0 -0.497793 0 1.293566 0 0 -0.517145 0 1.274044 0 0 -0.292591 -0.483188 0 1.307844 0
103
+ Cl Cl55 1 0.93163816 0.91162993 0.28597357 1 0 -0.559456 0 1.013061 0 0 -0.49779 0 1.293523 0 0 -0.517142 0 1.274003 0 0 -0.292597 -0.483194 0 1.307817 0
104
+ O O56 1 0.97229944 0.43387002 0.73379913 1 0 -0.578498 0 2.108007 0 0 -0.512775 0 2.340946 0 0 -0.532167 0 2.329714 0 0 -0.399128 -0.498214 0 2.349152 0
105
+ O O57 1 0.02768951 0.56612534 0.26620144 1 0 -0.578416 0 2.107977 0 0 -0.512678 0 2.340883 0 0 -0.532048 0 2.329643 0 0 -0.399157 -0.498116 0 2.349089 0
qmof_database/relaxed_structures/qmof-13a3ac6.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H20Pb3C16O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.52751516
5
+ _cell_length_b 10.94845491
6
+ _cell_length_c 11.09878167
7
+ _cell_angle_alpha 64.65901705
8
+ _cell_angle_beta 79.12282857
9
+ _cell_angle_gamma 84.64804007
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H20Pb3C16O9
12
+ _chemical_formula_sum 'H40 Pb6 C32 O18'
13
+ _cell_volume 1027.43010448
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
+ H H0 1 0.14417963 0.47768681 0.85445236 1 0 0.068287 0 0.935537 0 0 0.082805 0 0.993861 0 0 0.08395 0 0.994358 0 0 0.098499 0.081923 0 0.993964 0
49
+ H H1 1 0.85583893 0.52221203 0.14551617 1 0 0.068315 0 0.935394 0 0 0.082809 0 0.99376 0 0 0.083957 0 0.994254 0 0 0.09842 0.081931 0 0.993844 0
50
+ H H2 1 0.89562463 0.42177722 0.85606873 1 0 0.067692 0 0.957876 0 0 0.08713 0 1.017038 0 0 0.087525 0 1.017932 0 0 0.089548 0.086834 0 1.016398 0
51
+ H H3 1 0.10439930 0.57816810 0.14392789 1 0 0.067765 0 0.957684 0 0 0.087235 0 1.016804 0 0 0.087624 0 1.017705 0 0 0.08964 0.086936 0 1.016176 0
52
+ H H4 1 0.86023649 0.35814555 0.03314817 1 0 0.07865 0 0.945163 0 0 0.092753 0 1.012808 0 0 0.094485 0 1.012039 0 0 0.089349 0.091388 0 1.013563 0
53
+ H H5 1 0.13976659 0.64183720 0.96683353 1 0 0.078677 0 0.944842 0 0 0.092787 0 1.012496 0 0 0.094515 0 1.01172 0 0 0.089305 0.091425 0 1.01325 0
54
+ H H6 1 0.23316035 0.40386388 0.07496915 1 0 0.078507 0 0.961806 0 0 0.092726 0 1.028676 0 0 0.094823 0 1.027507 0 0 0.08773 0.091318 0 1.029327 0
55
+ H H7 1 0.76686990 0.59611378 0.92495868 1 0 0.0783 0 0.961744 0 0 0.092518 0 1.028676 0 0 0.094624 0 1.027486 0 0 0.08768 0.091109 0 1.02933 0
56
+ H H8 1 0.06005828 0.34814474 0.16323878 1 0 0.061758 0 0.93354 0 0 0.080266 0 0.996609 0 0 0.081583 0 0.996025 0 0 0.087468 0.079429 0 0.996979 0
57
+ H H9 1 0.94001260 0.65179648 0.83674252 1 0 0.061606 0 0.933714 0 0 0.080123 0 0.996788 0 0 0.08143 0 0.996208 0 0 0.087459 0.079292 0 0.997138 0
58
+ H H10 1 0.03787920 0.37325216 0.68558910 1 0 0.084463 0 0.926153 0 0 0.09651 0 0.984652 0 0 0.098224 0 0.984818 0 0 0.10112 0.095117 0 0.984852 0
59
+ H H11 1 0.96221712 0.62685376 0.31438676 1 0 0.084349 0 0.926299 0 0 0.096586 0 0.984596 0 0 0.098305 0 0.984759 0 0 0.101275 0.095196 0 0.984804 0
60
+ H H12 1 0.78759839 0.49149085 0.52913936 1 0 0.072172 0 0.941192 0 0 0.091174 0 1.003492 0 0 0.092183 0 1.003483 0 0 0.091974 0.090281 0 1.003877 0
61
+ H H13 1 0.21252009 0.50860292 0.47080449 1 0 0.072052 0 0.941336 0 0 0.09089 0 1.003847 0 0 0.091903 0 1.003847 0 0 0.092001 0.089991 0 1.004233 0
62
+ H H14 1 0.80053496 0.50026756 0.68164524 1 0 0.05986 0 0.945339 0 0 0.078951 0 1.007896 0 0 0.079602 0 1.007969 0 0 0.087521 0.078464 0 1.007733 0
63
+ H H15 1 0.19952690 0.49983235 0.31831383 1 0 0.059986 0 0.945132 0 0 0.07895 0 1.007786 0 0 0.079598 0 1.007871 0 0 0.087668 0.078494 0 1.007583 0
64
+ H H16 1 0.12317108 0.28331252 0.51625758 1 0 0.086736 0 0.958457 0 0 0.100491 0 1.023787 0 0 0.102941 0 1.022476 0 0 0.090599 0.098937 0 1.024318 0
65
+ H H17 1 0.87692530 0.71675702 0.48370210 1 0 0.086707 0 0.959034 0 0 0.100535 0 1.024156 0 0 0.102995 0 1.022821 0 0 0.090703 0.098981 0 1.024685 0
66
+ H H18 1 0.97756221 0.36230104 0.42946214 1 0 0.058788 0 0.931974 0 0 0.079389 0 0.991576 0 0 0.0802 0 0.991774 0 0 0.085325 0.078502 0 0.991991 0
67
+ H H19 1 0.02251712 0.63779380 0.57051862 1 0 0.059357 0 0.931949 0 0 0.079715 0 0.991629 0 0 0.080523 0 0.99182 0 0 0.085515 0.078849 0 0.992012 0
68
+ H H20 1 0.32471420 0.78837860 0.72620868 1 0 0.071039 0 0.910251 0 0 0.085591 0 0.965484 0 0 0.087358 0 0.964891 0 0 0.101575 0.084249 0 0.966041 0
69
+ H H21 1 0.67524756 0.21153952 0.27384975 1 0 0.071159 0 0.910377 0 0 0.085704 0 0.965513 0 0 0.087478 0 0.964918 0 0 0.101554 0.084355 0 0.966067 0
70
+ H H22 1 0.54941309 0.92372643 0.59729216 1 0 0.05876 0 0.978871 0 0 0.073543 0 1.052054 0 0 0.073464 0 1.053436 0 0 0.087497 0.073777 0 1.050712 0
71
+ H H23 1 0.45056646 0.07621694 0.40274895 1 0 0.05863 0 0.978846 0 0 0.07341 0 1.052132 0 0 0.073329 0 1.053517 0 0 0.08736 0.073649 0 1.050783 0
72
+ H H24 1 0.64810233 0.77131156 0.63395971 1 0 0.076884 0 0.934627 0 0 0.093752 0 0.999872 0 0 0.09521 0 0.999174 0 0 0.09497 0.092712 0 1.000238 0
73
+ H H25 1 0.35184626 0.22861265 0.36599839 1 0 0.076816 0 0.934364 0 0 0.093742 0 0.999637 0 0 0.095207 0 0.998929 0 0 0.095045 0.092701 0 0.999997 0
74
+ H H26 1 0.53693887 0.55008866 0.79469891 1 0 0.066006 0 0.929576 0 0 0.085578 0 0.99076 0 0 0.08641 0 0.991172 0 0 0.090127 0.085084 0 0.990169 0
75
+ H H27 1 0.46310966 0.44987382 0.20530518 1 0 0.066045 0 0.93023 0 0 0.085644 0 0.9913 0 0 0.086478 0 0.99171 0 0 0.090161 0.085147 0 0.990713 0
76
+ H H28 1 0.35447516 0.54038721 0.86897893 1 0 0.073037 0 0.956486 0 0 0.091194 0 1.019178 0 0 0.09177 0 1.020204 0 0 0.092263 0.090889 0 1.01834 0
77
+ H H29 1 0.64557641 0.45951462 0.13105745 1 0 0.072893 0 0.956378 0 0 0.091138 0 1.018968 0 0 0.091713 0 1.01999 0 0 0.092296 0.090827 0 1.018141 0
78
+ H H30 1 0.38942463 0.47057311 0.67714313 1 0 0.053986 0 0.9695 0 0 0.067037 0 1.045946 0 0 0.067736 0 1.046549 0 0 0.086307 0.066683 0 1.045702 0
79
+ H H31 1 0.61064105 0.52937721 0.32285504 1 0 0.053946 0 0.969475 0 0 0.066987 0 1.045967 0 0 0.067682 0 1.046586 0 0 0.086296 0.066666 0 1.045686 0
80
+ H H32 1 0.28014371 0.61627027 0.64404238 1 0 0.061441 0 0.928731 0 0 0.080328 0 0.991705 0 0 0.081502 0 0.990877 0 0 0.086916 0.079241 0 0.992658 0
81
+ H H33 1 0.71987044 0.38362857 0.35599718 1 0 0.061199 0 0.928564 0 0 0.080165 0 0.991533 0 0 0.081349 0 0.990687 0 0 0.086933 0.079065 0 0.992498 0
82
+ H H34 1 0.45258750 0.64872234 0.44000276 1 0 0.073706 0 0.960896 0 0 0.088172 0 1.031175 0 0 0.089558 0 1.030931 0 0 0.090747 0.086962 0 1.031659 0
83
+ H H35 1 0.54741404 0.35124525 0.56001534 1 0 0.073674 0 0.960756 0 0 0.088113 0 1.031089 0 0 0.089497 0 1.030848 0 0 0.090731 0.086903 0 1.031574 0
84
+ H H36 1 0.59882528 0.61002028 0.52976510 1 0 0.06986 0 0.948152 0 0 0.091543 0 1.005014 0 0 0.091821 0 1.006427 0 0 0.091778 0.091164 0 1.004051 0
85
+ H H37 1 0.40120149 0.39006957 0.47020694 1 0 0.069696 0 0.948333 0 0 0.091394 0 1.005139 0 0 0.091665 0 1.006561 0 0 0.091735 0.091016 0 1.004175 0
86
+ H H38 1 0.39166443 0.84989287 0.48307274 1 0 0.059732 0 0.930919 0 0 0.073026 0 0.993155 0 0 0.074479 0 0.992703 0 0 0.098146 0.072212 0 0.993342 0
87
+ H H39 1 0.60815728 0.15001938 0.51708246 1 0 0.059981 0 0.931793 0 0 0.073255 0 0.993825 0 0 0.074681 0 0.993409 0 0 0.098233 0.072448 0 0.993999 0
88
+ Pb Pb40 1 0.19135343 0.00947309 0.89217764 1 0 1.320533 0 1.475138 0 0 1.140312 0 1.859412 0 0 1.201476 0 1.816244 0 0 0.624219 1.095991 0 1.889354 0
89
+ Pb Pb41 1 0.80869151 0.99069254 0.10767549 1 0 1.321169 0 1.473937 0 0 1.1411 0 1.857937 0 0 1.202283 0 1.814803 0 0 0.624724 1.096752 0 1.887861 0
90
+ Pb Pb42 1 0.50593762 0.18745143 0.89425734 1 0 1.240963 0 1.648319 0 0 1.069962 0 2.03187 0 0 1.122335 0 1.996732 0 0 0.57367 1.03109 0 2.057902 0
91
+ Pb Pb43 1 0.49409346 0.81256666 0.10583528 1 0 1.241047 0 1.6481 0 0 1.070011 0 2.031581 0 0 1.122393 0 1.996443 0 0 0.573677 1.031133 0 2.057596 0
92
+ Pb Pb44 1 0.76728691 0.97571352 0.77622921 1 0 1.209528 0 1.625722 0 0 1.044569 0 1.996246 0 0 1.093316 0 1.964614 0 0 0.605454 1.005436 0 2.022541 0
93
+ Pb Pb45 1 0.23272602 0.02422778 0.22382326 1 0 1.209135 0 1.626346 0 0 1.044196 0 1.996976 0 0 1.092972 0 1.96532 0 0 0.605178 1.005075 0 2.023271 0
94
+ C C46 1 0.12153616 0.26531285 0.95537389 1 0 0.680876 0 3.808382 0 0 0.62845 0 4.106573 0 0 0.662893 0 4.099902 0 0 0.2237 0.605518 0 4.108854 0
95
+ C C47 1 0.87835007 0.73463974 0.04466311 1 0 0.680999 0 3.807231 0 0 0.628725 0 4.105285 0 0 0.66317 0 4.098615 0 0 0.223868 0.605787 0 4.107565 0
96
+ C C48 1 0.08262096 0.40529466 0.94867809 1 0 -0.117755 0 3.641833 0 0 -0.117692 0 3.881716 0 0 -0.12394 0 3.896497 0 0 -0.091592 -0.113789 0 3.871736 0
97
+ C C49 1 0.91736960 0.59466991 0.05131703 1 0 -0.118141 0 3.641259 0 0 -0.118159 0 3.881234 0 0 -0.124414 0 3.896008 0 0 -0.091524 -0.114211 0 3.871162 0
98
+ C C50 1 0.92246952 0.43403150 0.94217928 1 0 -0.11498 0 3.653077 0 0 -0.157556 0 3.910017 0 0 -0.158018 0 3.92352 0 0 -0.165908 -0.157174 0 3.900803 0
99
+ C C51 1 0.07752744 0.56592498 0.05781005 1 0 -0.114917 0 3.652972 0 0 -0.157553 0 3.910054 0 0 -0.15799 0 3.923524 0 0 -0.165972 -0.157189 0 3.900844 0
100
+ C C52 1 0.11888604 0.42379305 0.06901989 1 0 -0.120958 0 3.672764 0 0 -0.168132 0 3.934835 0 0 -0.168759 0 3.947888 0 0 -0.167017 -0.16722 0 3.925188 0
101
+ C C53 1 0.88112317 0.57619576 0.93094287 1 0 -0.120438 0 3.671948 0 0 -0.167645 0 3.934107 0 0 -0.16826 0 3.947169 0 0 -0.166975 -0.166732 0 3.92444 0
102
+ C C54 1 0.87990847 0.24189118 0.69771600 1 0 0.671448 0 3.812655 0 0 0.62211 0 4.106785 0 0 0.656399 0 4.100323 0 0 0.218365 0.598981 0 4.109176 0
103
+ C C55 1 0.12016886 0.75812785 0.30231152 1 0 0.669975 0 3.813452 0 0 0.620497 0 4.107779 0 0 0.654778 0 4.10132 0 0 0.217533 0.597385 0 4.110149 0
104
+ C C56 1 0.96175542 0.37262375 0.62247682 1 0 -0.120684 0 3.632091 0 0 -0.120372 0 3.875006 0 0 -0.12661 0 3.889118 0 0 -0.092084 -0.11611 0 3.865227 0
105
+ C C57 1 0.03832143 0.62742055 0.37752930 1 0 -0.119927 0 3.631917 0 0 -0.119827 0 3.874922 0 0 -0.126058 0 3.889035 0 0 -0.092082 -0.115609 0 3.865226 0
106
+ C C58 1 0.86428970 0.49819394 0.58878660 1 0 -0.114176 0 3.683155 0 0 -0.163591 0 3.950795 0 0 -0.163408 0 3.964164 0 0 -0.16628 -0.163345 0 3.941457 0
107
+ C C59 1 0.13578683 0.50186552 0.41120417 1 0 -0.113996 0 3.683455 0 0 -0.163226 0 3.951141 0 0 -0.163068 0 3.964547 0 0 -0.166182 -0.162969 0 3.94177 0
108
+ C C60 1 0.05084641 0.37176985 0.49105518 1 0 -0.11507 0 3.639542 0 0 -0.157724 0 3.896079 0 0 -0.158866 0 3.909573 0 0 -0.162396 -0.156811 0 3.88669 0
109
+ C C61 1 0.94924606 0.62830678 0.50893641 1 0 -0.115662 0 3.639667 0 0 -0.158073 0 3.896089 0 0 -0.159187 0 3.90952 0 0 -0.162371 -0.157176 0 3.886733 0
110
+ C C62 1 0.45892121 0.76495703 0.86592813 1 0 0.685979 0 3.819452 0 0 0.631904 0 4.118115 0 0 0.66692 0 4.110845 0 0 0.22053 0.607447 0 4.122423 0
111
+ C C63 1 0.54107646 0.23508030 0.13408009 1 0 0.685031 0 3.819417 0 0 0.631167 0 4.117749 0 0 0.666189 0 4.110484 0 0 0.220332 0.606697 0 4.122052 0
112
+ C C64 1 0.43202150 0.74542519 0.74507321 1 0 -0.113433 0 3.648311 0 0 -0.113798 0 3.890858 0 0 -0.119768 0 3.90465 0 0 -0.090716 -0.109854 0 3.881791 0
113
+ C C65 1 0.56796053 0.25450806 0.25498706 1 0 -0.113659 0 3.649564 0 0 -0.113867 0 3.891664 0 0 -0.119861 0 3.905511 0 0 -0.090501 -0.1099 0 3.882556 0
114
+ C C66 1 0.54145638 0.81693427 0.61818672 1 0 -0.134431 0 3.690107 0 0 -0.186822 0 3.943065 0 0 -0.186847 0 3.957973 0 0 -0.165938 -0.186296 0 3.932376 0
115
+ C C67 1 0.45851709 0.18303134 0.38181360 1 0 -0.133968 0 3.690218 0 0 -0.186657 0 3.943318 0 0 -0.186674 0 3.958223 0 0 -0.165919 -0.186133 0 3.932614 0
116
+ C C68 1 0.42990177 0.59429192 0.77609547 1 0 -0.121862 0 3.658773 0 0 -0.166591 0 3.917119 0 0 -0.167516 0 3.93175 0 0 -0.160737 -0.165641 0 3.906626 0
117
+ C C69 1 0.57009253 0.40566153 0.22393344 1 0 -0.121776 0 3.659237 0 0 -0.166579 0 3.917562 0 0 -0.167498 0 3.93219 0 0 -0.160832 -0.165637 0 3.907074 0
118
+ C C70 1 0.39031955 0.57817139 0.65635328 1 0 -0.102264 0 3.689685 0 0 -0.14418 0 3.957131 0 0 -0.144748 0 3.971087 0 0 -0.165609 -0.143431 0 3.946948 0
119
+ C C71 1 0.60968771 0.42176992 0.34367584 1 0 -0.101835 0 3.689504 0 0 -0.143975 0 3.957173 0 0 -0.144543 0 3.971125 0 0 -0.165754 -0.143247 0 3.94696 0
120
+ C C72 1 0.49085760 0.65538900 0.52424308 1 0 -0.115909 0 3.631238 0 0 -0.158832 0 3.88172 0 0 -0.159664 0 3.895616 0 0 -0.161831 -0.157941 0 3.871743 0
121
+ C C73 1 0.50913053 0.34460994 0.47575145 1 0 -0.115513 0 3.63089 0 0 -0.158433 0 3.88125 0 0 -0.159269 0 3.895156 0 0 -0.161647 -0.157543 0 3.87128 0
122
+ C C74 1 0.49928320 0.80509052 0.49749535 1 0 -0.1108 0 3.651086 0 0 -0.109449 0 3.88869 0 0 -0.115146 0 3.9025 0 0 -0.088176 -0.10564 0 3.878844 0
123
+ C C75 1 0.50062299 0.19489439 0.50253178 1 0 -0.111523 0 3.652043 0 0 -0.109701 0 3.889015 0 0 -0.115382 0 3.902806 0 0 -0.088174 -0.105903 0 3.879206 0
124
+ C C76 1 0.60018217 0.88056014 0.36684721 1 0 0.663293 0 3.832661 0 0 0.613704 0 4.1262 0 0 0.647287 0 4.121594 0 0 0.216483 0.590408 0 4.128427 0
125
+ C C77 1 0.39963819 0.11947542 0.63311829 1 0 0.663637 0 3.832987 0 0 0.613583 0 4.126974 0 0 0.64717 0 4.12236 0 0 0.216263 0.590287 0 4.129211 0
126
+ O O78 1 0.20140788 0.25420382 0.85425835 1 0 -0.652941 0 1.979563 0 0 -0.583337 0 2.216332 0 0 -0.613504 0 2.210028 0 0 -0.287826 -0.562659 0 2.219603 0
127
+ O O79 1 0.79840275 0.74574887 0.14573300 1 0 -0.652894 0 1.97901 0 0 -0.583347 0 2.215615 0 0 -0.613551 0 2.209386 0 0 -0.28791 -0.562674 0 2.218889 0
128
+ O O80 1 0.06966710 0.16256548 0.06209996 1 0 -0.724947 0 2.058098 0 0 -0.643679 0 2.299128 0 0 -0.675251 0 2.293349 0 0 -0.304181 -0.62117 0 2.301995 0
129
+ O O81 1 0.93023626 0.83741842 0.93795422 1 0 -0.725118 0 2.057583 0 0 -0.643796 0 2.298371 0 0 -0.675321 0 2.292471 0 0 -0.304267 -0.621302 0 2.301278 0
130
+ O O82 1 0.75500295 0.23619691 0.67403675 1 0 -0.67276 0 1.988957 0 0 -0.601799 0 2.225069 0 0 -0.631989 0 2.220616 0 0 -0.300339 -0.580805 0 2.227919 0
131
+ O O83 1 0.24508733 0.76382311 0.32599894 1 0 -0.672025 0 1.98941 0 0 -0.600799 0 2.225313 0 0 -0.630999 0 2.220887 0 0 -0.299794 -0.579805 0 2.228148 0
132
+ O O84 1 0.93999669 0.13613087 0.77843597 1 0 -0.695861 0 2.016918 0 0 -0.62008 0 2.255421 0 0 -0.652798 0 2.251125 0 0 -0.296184 -0.595808 0 2.257057 0
133
+ O O85 1 0.06007532 0.86388312 0.22159189 1 0 -0.695305 0 2.016791 0 0 -0.619596 0 2.255512 0 0 -0.652346 0 2.251334 0 0 -0.296009 -0.595333 0 2.257135 0
134
+ O O86 1 0.35049411 0.78113571 0.94617309 1 0 -0.687299 0 2.009248 0 0 -0.611748 0 2.250032 0 0 -0.643879 0 2.243526 0 0 -0.299523 -0.588488 0 2.253739 0
135
+ O O87 1 0.64952753 0.21894708 0.05381183 1 0 -0.687129 0 2.009406 0 0 -0.611641 0 2.250167 0 0 -0.643772 0 2.243644 0 0 -0.299534 -0.588374 0 2.253883 0
136
+ O O88 1 0.58663836 0.76236283 0.88664352 1 0 -0.676153 0 2.004827 0 0 -0.601194 0 2.243323 0 0 -0.631047 0 2.236303 0 0 -0.299888 -0.579333 0 2.247543 0
137
+ O O89 1 0.41336025 0.23773717 0.11331195 1 0 -0.675332 0 2.004435 0 0 -0.600614 0 2.242924 0 0 -0.630461 0 2.235905 0 0 -0.299741 -0.578781 0 2.247207 0
138
+ O O90 1 0.72961040 0.89531332 0.36843911 1 0 -0.611084 0 1.917747 0 0 -0.54393 0 2.134755 0 0 -0.571956 0 2.128176 0 0 -0.293142 -0.524932 0 2.138731 0
139
+ O O91 1 0.27025576 0.10456249 0.63141480 1 0 -0.611431 0 1.917522 0 0 -0.543939 0 2.134398 0 0 -0.571961 0 2.127816 0 0 -0.29311 -0.524933 0 2.138374 0
140
+ O O92 1 0.54975841 0.92722749 0.25466280 1 0 -0.710567 0 2.042717 0 0 -0.62864 0 2.284289 0 0 -0.661696 0 2.278867 0 0 -0.297023 -0.603693 0 2.286818 0
141
+ O O93 1 0.44990145 0.07299122 0.74534207 1 0 -0.710236 0 2.043419 0 0 -0.628196 0 2.285174 0 0 -0.661239 0 2.279733 0 0 -0.296769 -0.603269 0 2.287739 0
142
+ O O94 1 0.35124019 0.00746427 0.03988943 1 0 -1.020626 0 1.715236 0 0 -0.864535 0 1.952436 0 0 -0.910789 0 1.941766 0 0 -0.456061 -0.830587 0 1.957041 0
143
+ O O95 1 0.64884023 0.99257497 0.96014075 1 0 -1.020749 0 1.715755 0 0 -0.864641 0 1.952944 0 0 -0.910903 0 1.942275 0 0 -0.455948 -0.83069 0 1.957552 0
qmof_database/relaxed_structures/qmof-1702f8c.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH14C17NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.61323256
5
+ _cell_length_b 15.38346399
6
+ _cell_length_c 15.38658311
7
+ _cell_angle_alpha 89.98921197
8
+ _cell_angle_beta 90.01066439
9
+ _cell_angle_gamma 89.99709792
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH14C17NO4
12
+ _chemical_formula_sum 'Zn2 H28 C34 N2 O8'
13
+ _cell_volume 2275.44194267
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 0.64748184 0.00606909 0.99321942 1 1.259055 0 0.668928 0.819462 0 2.36352 0
35
+ Zn Zn1 1 0.35294824 0.00606010 0.99323667 1 1.240131 0 0.668858 0.819234 0 2.361833 0
36
+ H H2 1 0.71763995 0.97487597 0.71516353 1 0.0731 0 0.101101 0.101874 0 1.007517 0
37
+ H H3 1 0.71796673 0.97173061 0.55393181 1 0.065085 0 0.099327 0.097126 0 1.011521 0
38
+ H H4 1 0.71690782 0.03885682 0.27123683 1 0.081693 0 0.101844 0.103446 0 1.00753 0
39
+ H H5 1 0.71716253 0.04221344 0.43250430 1 0.031475 0 0.099432 0.097353 0 1.011143 0
40
+ H H6 1 0.71751765 0.28412847 0.02432075 1 0.071367 0 0.100964 0.102022 0 1.007135 0
41
+ H H7 1 0.71776543 0.44537727 0.02767216 1 0.093245 0 0.099416 0.097293 0 1.011466 0
42
+ H H8 1 0.71740567 0.72820219 0.96184969 1 0.073357 0 0.10208 0.104232 0 1.006518 0
43
+ H H9 1 0.71776641 0.56688513 0.95841253 1 0.052131 0 0.099397 0.097191 0 1.011575 0
44
+ H H10 1 0.28312069 0.03663774 0.71502694 1 0.076946 0 0.101074 0.10195 0 1.008706 0
45
+ H H11 1 0.28297494 0.04002472 0.55382123 1 0.071144 0 0.099294 0.097072 0 1.01122 0
46
+ H H12 1 0.28398438 0.97281782 0.27135500 1 0.086764 0 0.101254 0.102216 0 1.008169 0
47
+ H H13 1 0.28398137 0.96950754 0.43256524 1 0.028609 0 0.099398 0.097137 0 1.011498 0
48
+ H H14 1 0.28322537 0.72804445 0.02447977 1 0.074215 0 0.101758 0.10329 0 1.0069 0
49
+ H H15 1 0.28325427 0.56676900 0.02802270 1 0.061931 0 0.099274 0.09708 0 1.011517 0
50
+ H H16 1 0.28308803 0.28423294 0.96230220 1 0.072384 0 0.100911 0.101484 0 1.008248 0
51
+ H H17 1 0.28299879 0.44546810 0.95874692 1 0.062058 0 0.099419 0.097446 0 1.0109 0
52
+ H H18 1 0.87666084 0.87653989 0.03220587 1 0.080977 0 0.114063 0.102574 0 0.96805 0
53
+ H H19 1 0.87714740 0.89283959 0.91873258 1 0.064377 0 0.114305 0.101193 0 0.960784 0
54
+ H H20 1 0.87628285 0.10647487 0.08573595 1 0.058335 0 0.114001 0.101548 0 0.961939 0
55
+ H H21 1 0.87717982 0.00002144 0.12876597 1 0.084055 0 0.112353 0.101157 0 0.979109 0
56
+ H H22 1 0.87613003 0.03799602 0.86037117 1 0.073525 0 0.111824 0.100851 0 0.979382 0
57
+ H H23 1 0.87660916 0.12832659 0.93133621 1 0.078044 0 0.113396 0.102312 0 0.969165 0
58
+ H H24 1 0.12411089 0.12799275 0.93065083 1 0.064515 0 0.112448 0.100761 0 0.972823 0
59
+ H H25 1 0.12342382 0.03712128 0.86026424 1 0.073512 0 0.111704 0.100043 0 0.981912 0
60
+ H H26 1 0.12395447 0.89224755 0.91946790 1 0.065524 0 0.115516 0.104139 0 0.957249 0
61
+ H H27 1 0.12310901 0.87693202 0.03304896 1 0.070429 0 0.113266 0.100879 0 0.970725 0
62
+ H H28 1 0.12390352 0.00090703 0.12884602 1 0.063955 0 0.111753 0.100265 0 0.98136 0
63
+ H H29 1 0.12360564 0.10703028 0.08517330 1 0.058653 0 0.114945 0.103577 0 0.958498 0
64
+ C C30 1 0.50032810 0.00555965 0.82253361 1 1.543202 0 0.215113 0.592278 0 4.175089 0
65
+ C C31 1 0.50036880 0.00573068 0.72524169 1 0.009674 0 -0.019677 -0.033495 0 3.973899 0
66
+ C C32 1 0.50049442 0.00590986 0.54120341 1 0.027747 0 -0.004747 0.073686 0 3.99757 0
67
+ C C33 1 0.50031989 0.00557032 0.16388769 1 1.519224 0 0.215125 0.59332 0 4.174378 0
68
+ C C34 1 0.50049659 0.00571846 0.26118284 1 0.025368 0 -0.020377 -0.034644 0 3.973322 0
69
+ C C35 1 0.50057276 0.00585390 0.44520615 1 0.018217 0 -0.004914 0.073679 0 3.996973 0
70
+ C C36 1 0.50026328 0.17671958 0.99334814 1 1.530669 0 0.215432 0.593126 0 4.173375 0
71
+ C C37 1 0.50029261 0.27404617 0.99329414 1 -0.027043 0 -0.020391 -0.033403 0 3.971673 0
72
+ C C38 1 0.50041933 0.45813606 0.99320143 1 0.022441 0 -0.004493 0.07369 0 3.998546 0
73
+ C C39 1 0.50017624 0.83548085 0.99325493 1 1.537437 0 0.214733 0.590629 0 4.176528 0
74
+ C C40 1 0.50029250 0.73817573 0.99311592 1 -0.011143 0 -0.020104 -0.033164 0 3.972581 0
75
+ C C41 1 0.50049761 0.55414370 0.99317355 1 0.021489 0 -0.005108 0.073318 0 3.997543 0
76
+ C C42 1 0.91986541 0.91709684 0.98022403 1 0.164703 0 -0.067961 -0.088894 0 3.830634 0
77
+ C C43 1 0.91978986 0.04111326 0.07703251 1 0.163172 0 -0.068096 -0.090666 0 3.825905 0
78
+ C C44 1 0.91957609 0.06303012 0.92131470 1 0.156557 0 -0.067937 -0.090019 0 3.817797 0
79
+ C C45 1 0.08060958 0.06276390 0.92112469 1 0.305694 0 -0.06806 -0.09088 0 3.820549 0
80
+ C C46 1 0.08054528 0.91706005 0.98052921 1 0.310622 0 -0.068046 -0.089431 0 3.829365 0
81
+ C C47 1 0.08069226 0.04146589 0.07690482 1 0.31423 0 -0.067927 -0.089812 0 3.823215 0
82
+ C C48 1 0.62278455 0.98867297 0.67891797 1 0.023936 0 -0.087275 -0.089446 0 4.001202 0
83
+ C C49 1 0.62250904 0.98795733 0.58854903 1 -0.139366 0 -0.092625 -0.135841 0 3.992591 0
84
+ C C50 1 0.62245545 0.02414625 0.30752341 1 -0.043866 0 -0.086276 -0.089125 0 3.999651 0
85
+ C C51 1 0.62213178 0.02499711 0.39789295 1 -0.077467 0 -0.093014 -0.136799 0 3.992522 0
86
+ C C52 1 0.62266259 0.32038448 0.01053226 1 0.031213 0 -0.086688 -0.089408 0 3.999934 0
87
+ C C53 1 0.62234801 0.41076848 0.01130494 1 -0.14654 0 -0.093076 -0.136368 0 3.992614 0
88
+ C C54 1 0.62264815 0.69187116 0.97570900 1 0.036754 0 -0.086636 -0.089766 0 3.999647 0
89
+ C C55 1 0.62239891 0.60148393 0.97489080 1 -0.113057 0 -0.092688 -0.136222 0 3.99257 0
90
+ C C56 1 0.37805169 0.02296197 0.67884640 1 0.035844 0 -0.086819 -0.089007 0 3.999181 0
91
+ C C57 1 0.37843562 0.02381619 0.58847215 1 -0.141599 0 -0.09263 -0.136218 0 3.992565 0
92
+ C C58 1 0.37857336 0.98744421 0.30755497 1 0.012699 0 -0.086019 -0.087454 0 3.997649 0
93
+ C C59 1 0.37899769 0.98668033 0.39791951 1 -0.065355 0 -0.092759 -0.136841 0 3.992434 0
94
+ C C60 1 0.37803991 0.69179690 0.01056685 1 0.024205 0 -0.086069 -0.088363 0 3.997612 0
95
+ C C61 1 0.37854406 0.60141339 0.01145928 1 -0.117772 0 -0.09311 -0.13708 0 3.992673 0
96
+ C C62 1 0.37798904 0.32045281 0.97601563 1 0.03661 0 -0.087033 -0.088784 0 3.999547 0
97
+ C C63 1 0.37839926 0.41084020 0.97513496 1 -0.113098 0 -0.092614 -0.13642 0 3.991819 0
98
+ N N64 1 0.86633530 0.00698288 0.99288377 1 -0.964646 0 -0.339255 -0.102497 0 3.450369 0
99
+ N N65 1 0.13404468 0.00700682 0.99287674 1 -0.964923 0 -0.338801 -0.102495 0 3.449076 0
100
+ O O66 1 0.61817654 0.87321047 0.99259276 1 -1.170253 0 -0.317237 -0.555602 0 2.353918 0
101
+ O O67 1 0.38213961 0.87315947 0.99402569 1 -1.166868 0 -0.316821 -0.554571 0 2.353695 0
102
+ O O68 1 0.38226456 0.00455451 0.12620781 1 -1.170787 0 -0.316976 -0.553705 0 2.343386 0
103
+ O O69 1 0.38226724 0.00641019 0.86026275 1 -1.163021 0 -0.318415 -0.554105 0 2.336401 0
104
+ O O70 1 0.38215876 0.13897969 0.99275012 1 -1.171449 0 -0.318766 -0.555251 0 2.333402 0
105
+ O O71 1 0.61828081 0.00662118 0.12612131 1 -1.17288 0 -0.317478 -0.554949 0 2.346924 0
106
+ O O72 1 0.61841680 0.00468122 0.86026046 1 -1.165868 0 -0.317796 -0.553451 0 2.337012 0
107
+ O O73 1 0.61839062 0.13898298 0.99397796 1 -1.175296 0 -0.318987 -0.555754 0 2.334211 0
qmof_database/relaxed_structures/qmof-1a77da5.cif ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C20(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.85372923
5
+ _cell_length_b 11.32502451
6
+ _cell_length_c 17.80423589
7
+ _cell_angle_alpha 90.00059662
8
+ _cell_angle_beta 89.99986516
9
+ _cell_angle_gamma 105.55543417
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C20(NO3)2
12
+ _chemical_formula_sum 'Zn4 H40 C80 N8 O24'
13
+ _cell_volume 2108.31376111
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 0.45912161 0.86627943 0.99250175 1 1.30215 0 0.681022 0.845572 0 2.387073 0
35
+ Zn Zn1 1 0.04088209 0.13371872 0.49250175 1 1.302342 0 0.681037 0.845564 0 2.387196 0
36
+ Zn Zn2 1 0.54087967 0.13372320 0.00749882 1 1.302776 0 0.680998 0.845481 0 2.387183 0
37
+ Zn Zn3 1 0.95912048 0.86627563 0.50749826 1 1.302595 0 0.681013 0.845492 0 2.387187 0
38
+ H H4 1 0.64905203 0.84007025 0.63430250 1 0.106028 0 0.103467 0.110021 0 0.996678 0
39
+ H H5 1 0.85095614 0.15994530 0.13430839 1 0.106308 0 0.10347 0.110076 0 0.996527 0
40
+ H H6 1 0.35094583 0.15993333 0.36569471 1 0.106293 0 0.103501 0.110121 0 0.996633 0
41
+ H H7 1 0.14906300 0.84006175 0.86569387 1 0.106214 0 0.103499 0.110124 0 0.996509 0
42
+ H H8 1 0.54960403 0.83031715 0.76272759 1 0.114541 0 0.109517 0.119003 0 0.986562 0
43
+ H H9 1 0.95040253 0.16969135 0.26273453 1 0.114845 0 0.10943 0.118931 0 0.986562 0
44
+ H H10 1 0.45040117 0.16967993 0.23727130 1 0.114567 0 0.109519 0.119037 0 0.986558 0
45
+ H H11 1 0.04960608 0.83030478 0.73727166 1 0.11445 0 0.109474 0.118966 0 0.986529 0
46
+ H H12 1 0.70562403 0.21920257 0.78651922 1 0.076242 0 0.108485 0.115839 0 0.990536 0
47
+ H H13 1 0.79438489 0.78080170 0.28651249 1 0.076645 0 0.108476 0.115917 0 0.990427 0
48
+ H H14 1 0.29438339 0.78079264 0.21348585 1 0.076476 0 0.108493 0.115848 0 0.990584 0
49
+ H H15 1 0.20561335 0.21919361 0.71348416 1 0.076385 0 0.10841 0.115782 0 0.990483 0
50
+ H H16 1 0.80706438 0.22786204 0.65903266 1 0.092697 0 0.102607 0.106526 0 1.007682 0
51
+ H H17 1 0.69294420 0.77215208 0.15902545 1 0.092348 0 0.102669 0.106579 0 1.007676 0
52
+ H H18 1 0.19293624 0.77214151 0.34097073 1 0.092697 0 0.102638 0.106539 0 1.007673 0
53
+ H H19 1 0.30705315 0.22785610 0.84097175 1 0.092297 0 0.102656 0.106552 0 1.007585 0
54
+ H H20 1 0.21372051 0.72437922 0.04532462 1 0.161663 0 0.124104 0.101095 0 1.002095 0
55
+ H H21 1 0.28627799 0.27562354 0.54532768 1 0.161502 0 0.124103 0.101095 0 1.002124 0
56
+ H H22 1 0.78628077 0.27562341 0.95467933 1 0.161738 0 0.124102 0.10111 0 1.002009 0
57
+ H H23 1 0.71371423 0.72437642 0.45467290 1 0.161481 0 0.124099 0.101135 0 1.002006 0
58
+ H H24 1 0.08460991 0.50531817 0.05281040 1 0.11244 0 0.119146 0.140284 0 0.988173 0
59
+ H H25 1 0.41539162 0.49468560 0.55281305 1 0.112419 0 0.119168 0.140283 0 0.988131 0
60
+ H H26 1 0.91538954 0.49468447 0.94719130 1 0.112493 0 0.119166 0.14033 0 0.988087 0
61
+ H H27 1 0.58460086 0.50531528 0.44719146 1 0.112458 0 0.119183 0.140381 0 0.987968 0
62
+ H H28 1 0.38340832 0.40844560 0.92638680 1 0.150401 0 0.123627 0.143825 0 0.976737 0
63
+ H H29 1 0.11659165 0.59155148 0.42638637 1 0.150449 0 0.123644 0.143839 0 0.976698 0
64
+ H H30 1 0.61658836 0.59155707 0.07361097 1 0.150343 0 0.123614 0.143838 0 0.976754 0
65
+ H H31 1 0.88340439 0.40845212 0.57361252 1 0.150523 0 0.123649 0.143858 0 0.976783 0
66
+ H H32 1 0.50152633 0.63307401 0.92411722 1 0.139463 0 0.127585 0.109263 0 0.993277 0
67
+ H H33 1 0.99847362 0.36692343 0.42412034 1 0.139492 0 0.127598 0.109285 0 0.993347 0
68
+ H H34 1 0.49846982 0.36692683 0.07588504 1 0.139398 0 0.127584 0.109309 0 0.993274 0
69
+ H H35 1 0.00152333 0.63308016 0.57587967 1 0.139543 0 0.127584 0.109295 0 0.993327 0
70
+ H H36 1 0.89944601 0.13888083 0.83755386 1 0.097693 0 0.112571 0.112804 0 1.010609 0
71
+ H H37 1 0.60055726 0.86110780 0.33755917 1 0.097667 0 0.112588 0.112782 0 1.010557 0
72
+ H H38 1 0.10056038 0.86111715 0.16244054 1 0.097557 0 0.11255 0.112759 0 1.010606 0
73
+ H H39 1 0.39944294 0.13888473 0.66244590 1 0.097503 0 0.112542 0.112752 0 1.010575 0
74
+ H H40 1 0.20901048 0.08701853 0.15898421 1 0.135148 0 0.113874 0.114871 0 1.015064 0
75
+ H H41 1 0.29099440 0.91298236 0.65898814 1 0.13496 0 0.113865 0.11487 0 1.015047 0
76
+ H H42 1 0.79099105 0.91297858 0.84101356 1 0.134937 0 0.113856 0.114818 0 1.015113 0
77
+ H H43 1 0.70900594 0.08701384 0.34101525 1 0.134893 0 0.113864 0.114817 0 1.015166 0
78
+ C C44 1 0.80418769 0.03639184 0.56697472 1 1.548366 0 0.203601 0.572537 0 4.204368 0
79
+ C C45 1 0.69582594 0.96362255 0.06697271 1 1.547397 0 0.203614 0.572753 0 4.20435 0
80
+ C C46 1 0.19581569 0.96361169 0.43302698 1 1.548611 0 0.203624 0.572599 0 4.204238 0
81
+ C C47 1 0.30418326 0.03639470 0.93302842 1 1.548473 0 0.203561 0.572468 0 4.204557 0
82
+ C C48 1 0.73246536 0.03456625 0.63908345 1 -0.101605 0 -0.018709 -0.032728 0 3.965008 0
83
+ C C49 1 0.76754504 0.96544753 0.13908304 1 -0.101623 0 -0.018684 -0.032714 0 3.964506 0
84
+ C C50 1 0.26753132 0.96543643 0.36091545 1 -0.101705 0 -0.018692 -0.032663 0 3.964789 0
85
+ C C51 1 0.23246085 0.03456149 0.86091867 1 -0.101744 0 -0.018693 -0.032661 0 3.964956 0
86
+ C C52 1 0.65870142 0.92255958 0.66777233 1 0.00998 0 -0.08391 -0.088867 0 3.969241 0
87
+ C C53 1 0.84130691 0.07745377 0.16777657 1 0.009069 0 -0.083897 -0.088857 0 3.968796 0
88
+ C C54 1 0.34129829 0.07744398 0.33222544 1 0.00969 0 -0.083995 -0.089051 0 3.969147 0
89
+ C C55 1 0.15870094 0.92255247 0.83222738 1 0.009699 0 -0.083994 -0.089002 0 3.969094 0
90
+ C C56 1 0.60411055 0.91713218 0.73875153 1 -0.052604 0 -0.081732 -0.094134 0 3.96678 0
91
+ C C57 1 0.89589506 0.08287593 0.23875628 1 -0.052561 0 -0.081701 -0.094175 0 3.966881 0
92
+ C C58 1 0.39588928 0.08286863 0.26124737 1 -0.052646 0 -0.081782 -0.094216 0 3.966729 0
93
+ C C59 1 0.10410948 0.91712207 0.76124879 1 -0.052605 0 -0.081706 -0.094185 0 3.96677 0
94
+ C C60 1 0.62289518 0.02391005 0.78209834 1 -0.074626 0 -0.014463 -0.032675 0 3.961692 0
95
+ C C61 1 0.87710994 0.97609694 0.28209727 1 -0.074815 0 -0.014497 -0.032645 0 3.9617 0
96
+ C C62 1 0.37710570 0.97608799 0.21790224 1 -0.075006 0 -0.014399 -0.032618 0 3.961566 0
97
+ C C63 1 0.12288803 0.02389745 0.71790443 1 -0.074852 0 -0.014452 -0.032543 0 3.961479 0
98
+ C C64 1 0.69267008 0.13688024 0.75239955 1 0.022204 0 -0.08295 -0.094451 0 3.968167 0
99
+ C C65 1 0.80733869 0.86312623 0.25239615 1 0.022116 0 -0.082886 -0.094495 0 3.968079 0
100
+ C C66 1 0.30733236 0.86311686 0.24760271 1 0.022384 0 -0.082956 -0.094491 0 3.96833 0
101
+ C C67 1 0.19266008 0.13687091 0.74760274 1 0.022317 0 -0.082906 -0.094393 0 3.96811 0
102
+ C C68 1 0.74786054 0.14187723 0.68154167 1 -0.055732 0 -0.085388 -0.094788 0 3.973809 0
103
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104
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105
+ C C71 1 0.24784811 0.14187002 0.81845945 1 -0.055215 0 -0.085411 -0.09484 0 3.973838 0
106
+ C C72 1 0.57679417 0.01573084 0.86177264 1 1.570371 0 0.21497 0.58149 0 4.18504 0
107
+ C C73 1 0.92320942 0.98427197 0.36177269 1 1.570497 0 0.215001 0.581513 0 4.18519 0
108
+ C C74 1 0.42320708 0.98426536 0.13822794 1 1.570301 0 0.215067 0.581613 0 4.184951 0
109
+ C C75 1 0.07678839 0.01571231 0.63822845 1 1.570636 0 0.215031 0.581659 0 4.184958 0
110
+ C C76 1 0.24672032 0.65137976 0.01923674 1 0.476685 0 0.060544 0.121571 0 3.892078 0
111
+ C C77 1 0.25328248 0.34862161 0.51923865 1 0.477266 0 0.060542 0.121517 0 3.892103 0
112
+ C C78 1 0.75327728 0.34862291 0.98076440 1 0.477142 0 0.06058 0.121568 0 3.89196 0
113
+ C C79 1 0.74671433 0.65137830 0.48076081 1 0.477268 0 0.060576 0.121467 0 3.892206 0
114
+ C C80 1 0.17559121 0.52975448 0.02305233 1 -0.004782 0 -0.071288 -0.194374 0 3.918025 0
115
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116
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117
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118
+ C C84 1 0.22535700 0.44163493 0.98917546 1 0.320923 0 0.116876 0.246524 0 4.01195 0
119
+ C C85 1 0.27464328 0.55836411 0.48917514 1 0.320838 0 0.116858 0.246503 0 4.011938 0
120
+ C C86 1 0.77463705 0.55836501 0.01082231 1 0.320653 0 0.116813 0.246411 0 4.012189 0
121
+ C C87 1 0.72535406 0.44163764 0.51082376 1 0.321129 0 0.116885 0.246571 0 4.011985 0
122
+ C C88 1 0.34273862 0.47661665 0.95230954 1 0.055528 0 -0.068438 -0.19349 0 3.913119 0
123
+ C C89 1 0.15726294 0.52337993 0.45231141 1 0.055472 0 -0.068429 -0.193458 0 3.913131 0
124
+ C C90 1 0.65725623 0.52338604 0.04768823 1 0.055709 0 -0.068401 -0.193454 0 3.913262 0
125
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126
+ C C92 1 0.40825118 0.60046704 0.95115457 1 0.437241 0 0.063187 0.111649 0 3.897606 0
127
+ C C93 1 0.09174724 0.39953138 0.45115682 1 0.437312 0 0.063239 0.111584 0 3.897658 0
128
+ C C94 1 0.59174367 0.39953565 0.04884433 1 0.437215 0 0.063148 0.111537 0 3.89759 0
129
+ C C95 1 0.90824734 0.60047039 0.54884263 1 0.437406 0 0.063291 0.111612 0 3.897641 0
130
+ C C96 1 0.18885315 0.24696307 0.05374632 1 1.351646 0 0.252178 0.461966 0 4.073887 0
131
+ C C97 1 0.31114705 0.75303614 0.55374803 1 1.351999 0 0.25224 0.462062 0 4.073676 0
132
+ C C98 1 0.81114588 0.75303499 0.94625033 1 1.351965 0 0.252294 0.462165 0 4.073841 0
133
+ C C99 1 0.68885003 0.24696470 0.44625030 1 1.351777 0 0.252169 0.461988 0 4.074001 0
134
+ C C100 1 0.11849562 0.11607876 0.05673511 1 -0.015259 0 0.000948 -0.055223 0 3.964377 0
135
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136
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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+ N N124 1 0.36098131 0.68569400 0.98443460 1 -1.246097 0 -0.32105 -0.209014 0 3.522595 0
159
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165
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166
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167
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174
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175
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176
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177
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178
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180
+ O O146 1 0.40666043 0.88421716 0.10238109 1 -1.160682 0 -0.310686 -0.545288 0 2.366167 0
181
+ O O147 1 0.09333146 0.11575719 0.60237944 1 -1.160803 0 -0.310615 -0.545322 0 2.36623 0
182
+ O O148 1 0.26999814 0.29843439 0.09981412 1 -1.111165 0 -0.270496 -0.435399 0 2.087775 0
183
+ O O149 1 0.23000420 0.70156647 0.59981448 1 -1.111451 0 -0.270495 -0.4354 0 2.08775 0
184
+ O O150 1 0.73000655 0.70156728 0.90018477 1 -1.1115 0 -0.270535 -0.435466 0 2.087953 0
185
+ O O151 1 0.76999403 0.29842884 0.40018778 1 -1.111401 0 -0.270455 -0.435337 0 2.088067 0
186
+ O O152 1 0.03820602 0.33947440 0.89117105 1 -1.118167 0 -0.278924 -0.446099 0 2.078033 0
187
+ O O153 1 0.46178381 0.66052220 0.39116495 1 -1.118102 0 -0.278886 -0.446037 0 2.077753 0
188
+ O O154 1 0.96179156 0.66052183 0.10882728 1 -1.118511 0 -0.278872 -0.446025 0 2.078106 0
189
+ O O155 1 0.53820158 0.33947967 0.60882776 1 -1.117444 0 -0.278879 -0.446083 0 2.077932 0
qmof_database/relaxed_structures/qmof-1b7824b.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH16C11(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.20697441
5
+ _cell_length_b 9.72993026
6
+ _cell_length_c 9.72988156
7
+ _cell_angle_alpha 78.82867552
8
+ _cell_angle_beta 75.00450018
9
+ _cell_angle_gamma 75.00437263
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH16C11(NO4)2
12
+ _chemical_formula_sum 'Ca2 H32 C22 N4 O16'
13
+ _cell_volume 718.22155016
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ca Ca0 1 0.24999961 0.53927236 0.46072903 1 0 1.541377 0 1.134001 0 0 1.409023 0 1.491509 0 0 1.454416 0 1.445352 0 0 0.874109 1.373596 0 1.524766 0
49
+ Ca Ca1 1 0.75000072 0.46072995 0.53927327 1 0 1.541367 0 1.133999 0 0 1.409015 0 1.491508 0 0 1.454408 0 1.445353 0 0 0.874118 1.373588 0 1.524764 0
50
+ H H2 1 0.12431375 0.39951727 0.95098510 1 0 0.287967 0 0.882462 0 0 0.266551 0 0.949056 0 0 0.275415 0 0.942285 0 0 0.315558 0.259983 0 0.954375 0
51
+ H H3 1 0.37568737 0.04901798 0.60047900 1 0 0.287936 0 0.882466 0 0 0.266525 0 0.949059 0 0 0.275419 0 0.942248 0 0 0.315572 0.259957 0 0.954377 0
52
+ H H4 1 0.87568490 0.60048184 0.04901610 1 0 0.287939 0 0.882488 0 0 0.266533 0 0.949076 0 0 0.275398 0 0.942303 0 0 0.315568 0.259966 0 0.954395 0
53
+ H H5 1 0.62431401 0.95098540 0.39951981 1 0 0.287937 0 0.88246 0 0 0.266525 0 0.949053 0 0 0.275375 0 0.942296 0 0 0.31556 0.259957 0 0.954372 0
54
+ H H6 1 0.33253925 0.33205237 0.17306380 1 0 0.111545 0 0.907753 0 0 0.126585 0 0.964549 0 0 0.129131 0 0.962588 0 0 0.122037 0.124707 0 0.966081 0
55
+ H H7 1 0.16746026 0.82693945 0.66794104 1 0 0.111515 0 0.907802 0 0 0.126594 0 0.964602 0 0 0.12914 0 0.962639 0 0 0.122032 0.124715 0 0.966135 0
56
+ H H8 1 0.66745814 0.66794675 0.82693766 1 0 0.111573 0 0.907818 0 0 0.126595 0 0.964593 0 0 0.129152 0 0.962636 0 0 0.122044 0.124717 0 0.966126 0
57
+ H H9 1 0.83254145 0.17306286 0.33205482 1 0 0.111534 0 0.907781 0 0 0.12658 0 0.964582 0 0 0.129124 0 0.962618 0 0 0.122032 0.124701 0 0.966115 0
58
+ H H10 1 0.10580068 0.34015479 0.20414302 1 0 0.137955 0 0.915235 0 0 0.148431 0 0.976549 0 0 0.151829 0 0.97419 0 0 0.130616 0.145997 0 0.978303 0
59
+ H H11 1 0.39419830 0.79586012 0.65983998 1 0 0.13797 0 0.91524 0 0 0.148462 0 0.976576 0 0 0.151858 0 0.97422 0 0 0.130626 0.146028 0 0.978329 0
60
+ H H12 1 0.89419644 0.65984541 0.79585829 1 0 0.138008 0 0.915238 0 0 0.148455 0 0.976555 0 0 0.151861 0 0.974204 0 0 0.13062 0.146036 0 0.97829 0
61
+ H H13 1 0.60580087 0.20414221 0.34015639 1 0 0.137971 0 0.915232 0 0 0.148451 0 0.97655 0 0 0.151848 0 0.97419 0 0 0.130617 0.146019 0 0.978303 0
62
+ H H14 1 0.49831539 0.31158246 0.85745272 1 0 0.127751 0 0.91326 0 0 0.139108 0 0.974424 0 0 0.142697 0 0.971183 0 0 0.129901 0.1363 0 0.97729 0
63
+ H H15 1 0.00168778 0.14255112 0.68841537 1 0 0.127731 0 0.913267 0 0 0.139094 0 0.974432 0 0 0.142678 0 0.971191 0 0 0.129911 0.136285 0 0.977298 0
64
+ H H16 1 0.50168829 0.68841661 0.14254952 1 0 0.127759 0 0.91327 0 0 0.13913 0 0.974432 0 0 0.142718 0 0.971192 0 0 0.129905 0.136322 0 0.977299 0
65
+ H H17 1 0.99831191 0.85744906 0.31158336 1 0 0.127741 0 0.913267 0 0 0.139089 0 0.974425 0 0 0.142673 0 0.971186 0 0 0.129906 0.136281 0 0.977293 0
66
+ H H18 1 0.42272373 0.47476710 0.93253655 1 0 0.107413 0 0.935596 0 0 0.122808 0 0.992938 0 0 0.124284 0 0.992468 0 0 0.121789 0.121709 0 0.993383 0
67
+ H H19 1 0.07727062 0.06746511 0.52523457 1 0 0.107446 0 0.935595 0 0 0.122836 0 0.992956 0 0 0.124309 0 0.992486 0 0 0.121795 0.121736 0 0.993401 0
68
+ H H20 1 0.57727034 0.52523527 0.06746395 1 0 0.107458 0 0.935579 0 0 0.122853 0 0.992935 0 0 0.12433 0 0.992466 0 0 0.121801 0.121753 0 0.99338 0
69
+ H H21 1 0.92272875 0.93253614 0.47476608 1 0 0.107451 0 0.935604 0 0 0.122824 0 0.992963 0 0 0.124297 0 0.992492 0 0 0.121789 0.121724 0 0.993409 0
70
+ H H22 1 0.13633279 0.16126399 0.06173104 1 0 0.084232 0 0.909951 0 0 0.100266 0 0.96836 0 0 0.101753 0 0.967177 0 0 0.115138 0.099055 0 0.969387 0
71
+ H H23 1 0.36366779 0.93826888 0.83873408 1 0 0.084248 0 0.909971 0 0 0.100276 0 0.968369 0 0 0.101764 0 0.967187 0 0 0.115159 0.099066 0 0.969396 0
72
+ H H24 1 0.86366713 0.83873511 0.93826991 1 0 0.084258 0 0.909936 0 0 0.100288 0 0.968352 0 0 0.101777 0 0.967168 0 0 0.115153 0.099078 0 0.969379 0
73
+ H H25 1 0.63633624 0.06172912 0.16126314 1 0 0.084227 0 0.909924 0 0 0.100265 0 0.968328 0 0 0.101751 0 0.967147 0 0 0.115148 0.099053 0 0.969359 0
74
+ H H26 1 0.36745647 0.12627632 0.01972632 1 0 0.074565 0 0.908746 0 0 0.092574 0 0.965565 0 0 0.093392 0 0.965187 0 0 0.111565 0.091766 0 0.966079 0
75
+ H H27 1 0.13254870 0.98027402 0.87372014 1 0 0.074561 0 0.908837 0 0 0.092573 0 0.965633 0 0 0.093388 0 0.965256 0 0 0.11158 0.091764 0 0.966151 0
76
+ H H28 1 0.63254314 0.87372386 0.98027655 1 0 0.074524 0 0.90883 0 0 0.092601 0 0.965568 0 0 0.09342 0 0.965189 0 0 0.111585 0.091792 0 0.966089 0
77
+ H H29 1 0.86745556 0.01972290 0.12628032 1 0 0.074554 0 0.908806 0 0 0.092611 0 0.965552 0 0 0.093431 0 0.965175 0 0 0.111589 0.0918 0 0.966076 0
78
+ H H30 1 0.36446113 0.19713000 0.75649386 1 0 0.105937 0 0.953331 0 0 0.11696 0 1.018424 0 0 0.118887 0 1.017721 0 0 0.110486 0.115556 0 1.018866 0
79
+ H H31 1 0.13553668 0.24350389 0.80286841 1 0 0.105923 0 0.953339 0 0 0.116967 0 1.018409 0 0 0.118892 0 1.017711 0 0 0.110497 0.115563 0 1.018852 0
80
+ H H32 1 0.63554031 0.80286802 0.24350801 1 0 0.105973 0 0.953376 0 0 0.116987 0 1.018463 0 0 0.118913 0 1.017762 0 0 0.110499 0.115583 0 1.018904 0
81
+ H H33 1 0.86446377 0.75649306 0.19713386 1 0 0.105942 0 0.953386 0 0 0.11696 0 1.018475 0 0 0.118886 0 1.017775 0 0 0.110513 0.115556 0 1.018918 0
82
+ C C34 1 0.16817764 0.54682096 0.12866821 1 0 0.691838 0 3.916977 0 0 0.644058 0 4.229046 0 0 0.677864 0 4.218907 0 0 0.20967 0.620923 0 4.235272 0
83
+ C C35 1 0.33182376 0.87133374 0.45317318 1 0 0.691948 0 3.917108 0 0 0.644223 0 4.229131 0 0 0.678029 0 4.218988 0 0 0.209766 0.621086 0 4.23536 0
84
+ C C36 1 0.83182198 0.45317922 0.87133362 1 0 0.691834 0 3.917113 0 0 0.644083 0 4.229084 0 0 0.677902 0 4.218948 0 0 0.209722 0.620946 0 4.235314 0
85
+ C C37 1 0.66817822 0.12866750 0.54682283 1 0 0.691842 0 3.917139 0 0 0.644063 0 4.229199 0 0 0.677867 0 4.219061 0 0 0.209714 0.620926 0 4.235427 0
86
+ C C38 1 0.21476563 0.38190869 0.13266530 1 0 -0.17722 0 3.517878 0 0 -0.241442 0 3.779291 0 0 -0.24157 0 3.781788 0 0 -0.060694 -0.241199 0 3.777399 0
87
+ C C39 1 0.28523544 0.86733564 0.61808499 1 0 -0.177256 0 3.517951 0 0 -0.241605 0 3.779468 0 0 -0.241728 0 3.781968 0 0 -0.060713 -0.24136 0 3.777572 0
88
+ C C40 1 0.78523275 0.61809150 0.86733575 1 0 -0.1774 0 3.518093 0 0 -0.241548 0 3.779413 0 0 -0.24173 0 3.781973 0 0 -0.060714 -0.241315 0 3.777511 0
89
+ C C41 1 0.71476682 0.13266452 0.38191013 1 0 -0.177236 0 3.517911 0 0 -0.241497 0 3.779359 0 0 -0.241613 0 3.781844 0 0 -0.060688 -0.241254 0 3.777465 0
90
+ C C42 1 0.33530255 0.48029169 0.74278512 1 0 0.689063 0 3.910502 0 0 0.640538 0 4.213063 0 0 0.67405 0 4.206043 0 0 0.219971 0.617786 0 4.217008 0
91
+ C C43 1 0.16469858 0.25721315 0.51970679 1 0 0.689008 0 3.910413 0 0 0.640521 0 4.212931 0 0 0.674031 0 4.205914 0 0 0.219957 0.61777 0 4.216876 0
92
+ C C44 1 0.66469531 0.51971065 0.25721461 1 0 0.688902 0 3.910751 0 0 0.640409 0 4.213305 0 0 0.673924 0 4.206284 0 0 0.21989 0.617657 0 4.217247 0
93
+ C C45 1 0.83530076 0.74278809 0.48029593 1 0 0.688951 0 3.910541 0 0 0.640512 0 4.212961 0 0 0.674023 0 4.20594 0 0 0.219943 0.617761 0 4.216906 0
94
+ C C46 1 0.38556960 0.39988349 0.88211346 1 0 -0.165358 0 3.53102 0 0 -0.225503 0 3.77925 0 0 -0.226214 0 3.784276 0 0 -0.055305 -0.225102 0 3.776218 0
95
+ C C47 1 0.11443212 0.11788822 0.60011378 1 0 -0.165358 0 3.531013 0 0 -0.225542 0 3.779285 0 0 -0.226242 0 3.784318 0 0 -0.055322 -0.225141 0 3.776256 0
96
+ C C48 1 0.61443032 0.60011561 0.11788749 1 0 -0.165426 0 3.53105 0 0 -0.225632 0 3.779373 0 0 -0.226341 0 3.784393 0 0 -0.055347 -0.225232 0 3.776344 0
97
+ C C49 1 0.88556753 0.88211195 0.39988702 1 0 -0.165374 0 3.531093 0 0 -0.225496 0 3.779264 0 0 -0.226202 0 3.784305 0 0 -0.055301 -0.225092 0 3.776224 0
98
+ C C50 1 0.25019215 0.18803602 0.98322106 1 0 0.025437 0 3.520144 0 0 -0.037169 0 3.781778 0 0 -0.033116 0 3.7916 0 0 -0.051152 -0.039767 0 3.774987 0
99
+ C C51 1 0.24980892 0.01677873 0.81196206 1 0 0.025387 0 3.520226 0 0 -0.037185 0 3.781812 0 0 -0.033131 0 3.791639 0 0 -0.051173 -0.039785 0 3.775024 0
100
+ C C52 1 0.74980928 0.81196200 0.01678080 1 0 0.025424 0 3.520206 0 0 -0.037218 0 3.781837 0 0 -0.033165 0 3.791657 0 0 -0.051174 -0.039819 0 3.775045 0
101
+ C C53 1 0.75019378 0.98321927 0.18803954 1 0 0.025439 0 3.520111 0 0 -0.037183 0 3.781714 0 0 -0.03313 0 3.791534 0 0 -0.051177 -0.039784 0 3.774924 0
102
+ C C54 1 0.25000026 0.16787228 0.83212733 1 0 -0.181392 0 3.664682 0 0 -0.217336 0 3.912973 0 0 -0.22006 0 3.926434 0 0 -0.167948 -0.215191 0 3.903441 0
103
+ C C55 1 0.75000020 0.83212468 0.16787391 1 0 -0.181506 0 3.6648 0 0 -0.21742 0 3.913088 0 0 -0.220144 0 3.926551 0 0 -0.167998 -0.215272 0 3.903556 0
104
+ N N56 1 0.23866268 0.34472597 0.98553438 1 0 -0.06785 0 3.375654 0 0 0.014818 0 3.584815 0 0 0.002863 0 3.602682 0 0 -0.346556 0.022896 0 3.572795 0
105
+ N N57 1 0.26134002 0.01446532 0.65526936 1 0 -0.067743 0 3.37553 0 0 0.014935 0 3.58477 0 0 0.002956 0 3.602622 0 0 -0.346576 0.023014 0 3.572747 0
106
+ N N58 1 0.76133753 0.65527206 0.01446568 1 0 -0.067657 0 3.375562 0 0 0.014971 0 3.58478 0 0 0.00303 0 3.602654 0 0 -0.34655 0.023049 0 3.572763 0
107
+ N N59 1 0.73866219 0.98553484 0.34472886 1 0 -0.06775 0 3.375585 0 0 0.014893 0 3.584779 0 0 0.002941 0 3.60265 0 0 -0.346559 0.022972 0 3.572759 0
108
+ O O60 1 0.19857925 0.59450179 0.22896079 1 0 -0.693879 0 1.973355 0 0 -0.642144 0 2.230399 0 0 -0.66844 0 2.218153 0 0 -0.376442 -0.622946 0 2.238441 0
109
+ O O61 1 0.30142421 0.77103662 0.40548868 1 0 -0.694027 0 1.973249 0 0 -0.642304 0 2.230277 0 0 -0.668601 0 2.218029 0 0 -0.376589 -0.623107 0 2.238323 0
110
+ O O62 1 0.80142128 0.40549517 0.77103632 1 0 -0.693915 0 1.973284 0 0 -0.642199 0 2.230322 0 0 -0.668495 0 2.218069 0 0 -0.376539 -0.623002 0 2.238366 0
111
+ O O63 1 0.69857837 0.22896247 0.59450453 1 0 -0.693915 0 1.973296 0 0 -0.642182 0 2.230344 0 0 -0.668479 0 2.218098 0 0 -0.376521 -0.622984 0 2.238387 0
112
+ O O64 1 0.10287632 0.61971762 0.02577671 1 0 -0.647595 0 1.918683 0 0 -0.603938 0 2.149009 0 0 -0.626803 0 2.138873 0 0 -0.34523 -0.58775 0 2.155837 0
113
+ O O65 1 0.39712240 0.97422231 0.38027773 1 0 -0.647555 0 1.91881 0 0 -0.603901 0 2.149113 0 0 -0.626765 0 2.138978 0 0 -0.345192 -0.587716 0 2.155942 0
114
+ O O66 1 0.89712084 0.38028258 0.97422255 1 0 -0.647537 0 1.918801 0 0 -0.603902 0 2.149134 0 0 -0.626767 0 2.138992 0 0 -0.345208 -0.587717 0 2.15596 0
115
+ O O67 1 0.60287648 0.02578109 0.61971953 1 0 -0.647563 0 1.918813 0 0 -0.603896 0 2.149139 0 0 -0.626769 0 2.139005 0 0 -0.345206 -0.587711 0 2.155967 0
116
+ O O68 1 0.18372764 0.49342279 0.72770003 1 0 -0.655125 0 1.96886 0 0 -0.599255 0 2.202454 0 0 -0.625635 0 2.195833 0 0 -0.336694 -0.580719 0 2.206852 0
117
+ O O69 1 0.31627193 0.27229905 0.50657217 1 0 -0.65508 0 1.96884 0 0 -0.599203 0 2.202384 0 0 -0.625595 0 2.195779 0 0 -0.336665 -0.580668 0 2.206781 0
118
+ O O70 1 0.81626554 0.50658279 0.27230416 1 0 -0.654981 0 1.968966 0 0 -0.599131 0 2.202562 0 0 -0.625522 0 2.19595 0 0 -0.336619 -0.580595 0 2.206957 0
119
+ O O71 1 0.68372457 0.72770329 0.49343298 1 0 -0.655039 0 1.968884 0 0 -0.599196 0 2.2024 0 0 -0.625582 0 2.195782 0 0 -0.336664 -0.580661 0 2.206797 0
120
+ O O72 1 0.45317594 0.52891024 0.64881453 1 0 -0.716662 0 2.007194 0 0 -0.659101 0 2.261028 0 0 -0.687567 0 2.252645 0 0 -0.36774 -0.638406 0 2.26557 0
121
+ O O73 1 0.04682183 0.35118452 0.47109020 1 0 -0.716683 0 2.007111 0 0 -0.659118 0 2.260914 0 0 -0.687582 0 2.25253 0 0 -0.367746 -0.638421 0 2.265456 0
122
+ O O74 1 0.54682024 0.47108889 0.35118409 1 0 -0.716619 0 2.007198 0 0 -0.659053 0 2.261014 0 0 -0.687521 0 2.252631 0 0 -0.367712 -0.638356 0 2.265554 0
123
+ O O75 1 0.95317578 0.64881353 0.52891450 1 0 -0.716656 0 2.007108 0 0 -0.65912 0 2.260899 0 0 -0.687585 0 2.252515 0 0 -0.367736 -0.638425 0 2.265445 0
qmof_database/relaxed_structures/qmof-1c25053.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH7C12N5O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.59985011
5
+ _cell_length_b 10.98370422
6
+ _cell_length_c 11.05103089
7
+ _cell_angle_alpha 84.39260693
8
+ _cell_angle_beta 90.13146553
9
+ _cell_angle_gamma 95.54992175
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH7C12N5O8
12
+ _chemical_formula_sum 'Zn2 H14 C24 N10 O16'
13
+ _cell_volume 1154.19966612
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 0.63983760 0.51090857 0.49408485 1 1.295938 0 0.679611 0.815553 0 2.482988 0
35
+ Zn Zn1 1 0.34973332 0.48347544 0.49826803 1 1.279507 0 0.674634 0.815078 0 2.395668 0
36
+ H H2 1 0.28751233 0.86237333 0.49498897 1 0.099477 0 0.102225 0.109076 0 1.020358 0
37
+ H H3 1 0.28637714 0.09635128 0.49041999 1 0.076476 0 0.098801 0.089761 0 1.05743 0
38
+ H H4 1 0.14865271 0.60648122 0.34026407 1 0.187265 0 0.13873 0.126777 0 0.975142 0
39
+ H H5 1 0.10414719 0.37040119 0.65906508 1 0.17041 0 0.135732 0.120019 0 0.98568 0
40
+ H H6 1 0.88789835 0.63338717 0.34588242 1 0.114953 0 0.140464 0.119903 0 0.951839 0
41
+ H H7 1 0.84123971 0.38847696 0.65781358 1 0.155703 0 0.14197 0.126718 0 0.954142 0
42
+ H H8 1 0.02853595 0.87141968 0.59653808 1 0.51151 0 0.310584 0.314358 0 0.97311 0
43
+ H H9 1 0.10080854 0.02115259 0.55396142 1 0.447085 0 0.313175 0.303063 0 0.95095 0
44
+ H H10 1 0.01890999 0.23103548 0.32838575 1 0.52369 0 0.306602 0.313474 0 0.985477 0
45
+ H H11 1 0.09351965 0.09500572 0.36725556 1 0.454809 0 0.319278 0.3132 0 0.925447 0
46
+ H H12 1 0.82582023 0.52692120 0.06342123 1 0.450879 0 0.314038 0.312256 0 0.931173 0
47
+ H H13 1 0.73958433 0.54061841 0.19862968 1 0.484825 0 0.295995 0.300321 0 1.019696 0
48
+ H H14 1 0.73239751 0.55272813 0.77571246 1 0.525672 0 0.296056 0.298719 0 1.014718 0
49
+ H H15 1 0.79515197 0.62387497 0.89888038 1 0.444901 0 0.309594 0.299632 0 0.941197 0
50
+ C C16 1 0.48598816 0.46724144 0.73498096 1 1.540025 0 0.219638 0.618898 0 4.133587 0
51
+ C C17 1 0.48658186 0.51573501 0.25645549 1 1.564685 0 0.218823 0.617152 0 4.136729 0
52
+ C C18 1 0.50791762 0.73559816 0.50570368 1 1.573888 0 0.215457 0.598669 0 4.159474 0
53
+ C C19 1 0.49898702 0.26275880 0.47551028 1 1.578266 0 0.215903 0.597967 0 4.160236 0
54
+ C C20 1 0.77197794 0.91216433 0.54057060 1 0.364794 0 0.071592 -0.078913 0 3.878401 0
55
+ C C21 1 0.76307599 0.14214530 0.40882685 1 0.347175 0 0.068757 -0.085218 0 3.871286 0
56
+ C C22 1 0.89754590 0.98181582 0.50661135 1 0.458039 0 0.121029 0.190483 0 4.035717 0
57
+ C C23 1 0.89300492 0.09610835 0.42779987 1 0.47456 0 0.121504 0.191491 0 4.042592 0
58
+ C C24 1 0.63491415 0.07623274 0.45759692 1 0.033829 0 0.008077 0.033224 0 3.960169 0
59
+ C C25 1 0.63802406 0.95074068 0.50187843 1 0.013503 0 0.006722 0.029307 0 3.963381 0
60
+ C C26 1 0.51011042 0.87239235 0.50612910 1 -0.014844 0 -0.009825 -0.058599 0 3.915266 0
61
+ C C27 1 0.50509579 0.12832866 0.46542132 1 0.004073 0 -0.008856 -0.052964 0 3.915253 0
62
+ C C28 1 0.38354632 0.92394245 0.49411046 1 0.061306 0 -0.087398 -0.09212 0 3.98886 0
63
+ C C29 1 0.38210377 0.05149106 0.48432316 1 -0.044253 0 -0.086443 -0.092985 0 3.999944 0
64
+ C C30 1 0.36949935 0.43348900 0.94238449 1 0.266057 0 0.071213 -0.004117 0 3.951106 0
65
+ C C31 1 0.36515285 0.46010987 0.06220570 1 0.216618 0 0.078414 0.009612 0 3.929737 0
66
+ C C32 1 0.48763508 0.50285535 0.12334117 1 0.123738 0 -0.022564 -0.187604 0 3.909793 0
67
+ C C33 1 0.49201686 0.46560150 0.86977989 1 0.105231 0 -0.024131 -0.18366 0 3.924172 0
68
+ C C34 1 0.61450828 0.52148668 0.05609143 1 0.485575 0 0.125228 0.238438 0 3.985478 0
69
+ C C35 1 0.61415883 0.51303459 0.92660535 1 0.490962 0 0.1181 0.22073 0 3.994757 0
70
+ C C36 1 0.07932808 0.56034650 0.41196658 1 0.527469 0 0.078078 0.069625 0 3.846665 0
71
+ C C37 1 0.05440286 0.42667616 0.58786838 1 0.513731 0 0.081141 0.072742 0 3.835499 0
72
+ C C38 1 0.93684874 0.57346719 0.41440727 1 0.507677 0 0.078299 0.069806 0 3.872937 0
73
+ C C39 1 0.91121141 0.43787165 0.58817931 1 0.529627 0 0.080094 0.073582 0 3.839382 0
74
+ N N40 1 0.85410666 0.51135872 0.50158220 1 -1.222121 0 -0.300843 -0.162395 0 3.537331 0
75
+ N N41 1 0.13644029 0.48719166 0.49892277 1 -1.225117 0 -0.295194 -0.147269 0 3.494963 0
76
+ N N42 1 0.77527194 0.81674273 0.64025686 1 0.319752 0 0.045865 0.534989 0 4.203069 0
77
+ N N43 1 0.75464608 0.24430721 0.31627057 1 0.330994 0 0.046938 0.53639 0 4.201986 0
78
+ N N44 1 0.02728537 0.95090270 0.54042965 1 -1.226053 0 -0.573285 -0.571799 0 3.355839 0
79
+ N N45 1 0.01799422 0.15034536 0.38272888 1 -1.233722 0 -0.565824 -0.562741 0 3.360335 0
80
+ N N46 1 0.24881063 0.36200250 0.89332858 1 0.36655 0 0.046176 0.51968 0 4.240552 0
81
+ N N47 1 0.23006990 0.43149861 0.12964427 1 0.407434 0 0.061868 0.536666 0 4.23527 0
82
+ N N48 1 0.74121142 0.55302289 0.10580108 1 -1.212143 0 -0.584603 -0.588249 0 3.335151 0
83
+ N N49 1 0.73854834 0.55018917 0.86801637 1 -1.264986 0 -0.590177 -0.590912 0 3.35993 0
84
+ O O50 1 0.60318048 0.48373204 0.67729343 1 -1.175861 0 -0.310516 -0.544782 0 2.389295 0
85
+ O O51 1 0.60531348 0.52532196 0.30986406 1 -1.165182 0 -0.308866 -0.539497 0 2.388567 0
86
+ O O52 1 0.36736059 0.45750768 0.68376759 1 -1.157686 0 -0.311214 -0.535135 0 2.353863 0
87
+ O O53 1 0.36986355 0.51538342 0.31046345 1 -1.164867 0 -0.311035 -0.545029 0 2.364545 0
88
+ O O54 1 0.62500253 0.69324971 0.48939543 1 -1.163889 0 -0.318607 -0.55534 0 2.398624 0
89
+ O O55 1 0.61499874 0.32499555 0.49278117 1 -1.161903 0 -0.315401 -0.559124 0 2.415181 0
90
+ O O56 1 0.39001477 0.67195149 0.51501052 1 -1.169499 0 -0.311367 -0.539845 0 2.309643 0
91
+ O O57 1 0.37929499 0.30355889 0.47430945 1 -1.15673 0 -0.310874 -0.527618 0 2.299182 0
92
+ O O58 1 0.88214194 0.75840614 0.65323761 1 -0.51967 0 -0.160346 -0.379691 0 1.918447 0
93
+ O O59 1 0.67625424 0.80028418 0.71363177 1 -0.446001 0 -0.125944 -0.321639 0 1.912212 0
94
+ O O60 1 0.85918322 0.32242334 0.29989494 1 -0.500384 0 -0.15126 -0.376318 0 1.972942 0
95
+ O O61 1 0.64799601 0.24763220 0.25313291 1 -0.441284 0 -0.125117 -0.319553 0 1.916967 0
96
+ O O62 1 0.27122693 0.26523242 0.85106172 1 -0.438594 0 -0.143132 -0.334178 0 1.881217 0
97
+ O O63 1 0.13175410 0.40097637 0.89940264 1 -0.460313 0 -0.153858 -0.359727 0 1.904064 0
98
+ O O64 1 0.15547052 0.51628693 0.13427449 1 -0.427001 0 -0.123238 -0.322694 0 1.923448 0
99
+ O O65 1 0.20071726 0.32388495 0.17317201 1 -0.436553 0 -0.126485 -0.317647 0 1.890681 0
qmof_database/relaxed_structures/qmof-209afa4.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C25(N2O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.20478487
5
+ _cell_length_b 14.43634676
6
+ _cell_length_c 28.06669169
7
+ _cell_angle_alpha 89.99996249
8
+ _cell_angle_beta 90.00009076
9
+ _cell_angle_gamma 89.97601552
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C25(N2O5)2
12
+ _chemical_formula_sum 'Zn2 H12 C50 N8 O20'
13
+ _cell_volume 5350.32078278
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 0.39443661 0.50001510 0.49999979 1 1.334806 0 0.688742 0.881947 0 2.417937 0
35
+ Zn Zn1 1 0.60556312 0.49998463 0.50000015 1 1.315993 0 0.688724 0.881925 0 2.417992 0
36
+ H H2 1 0.33783699 0.51533388 0.65271141 1 0.176344 0 0.125711 0.141341 0 0.981358 0
37
+ H H3 1 0.33792982 0.48399185 0.34729173 1 0.179581 0 0.125756 0.141211 0 0.982195 0
38
+ H H4 1 0.66216225 0.48466615 0.65271284 1 0.1765 0 0.125689 0.14125 0 0.981287 0
39
+ H H5 1 0.66207115 0.51600896 0.34729173 1 0.179556 0 0.125749 0.141188 0 0.982214 0
40
+ H H6 1 0.47677908 0.73203318 0.87783592 1 0.134468 0 0.11965 0.125001 0 0.971984 0
41
+ H H7 1 0.47810370 0.26788828 0.12216759 1 0.116258 0 0.119733 0.125081 0 0.972798 0
42
+ H H8 1 0.52321486 0.26796421 0.87783663 1 0.13439 0 0.11962 0.124944 0 0.972002 0
43
+ H H9 1 0.52189197 0.73210964 0.12216794 1 0.116336 0 0.119731 0.125135 0 0.972823 0
44
+ H H10 1 0.51755724 0.73463325 0.03403002 1 0.063453 0 0.109406 0.107745 0 1.003452 0
45
+ H H11 1 0.51908296 0.26544199 0.96598204 1 0.063932 0 0.10945 0.107942 0 1.003006 0
46
+ H H12 1 0.48243557 0.26536490 0.03402966 1 0.063442 0 0.109451 0.107825 0 1.003412 0
47
+ H H13 1 0.48091309 0.73455725 0.96598097 1 0.063982 0 0.109425 0.107933 0 1.003062 0
48
+ C C14 1 0.49997819 0.67974688 0.49999694 1 1.618674 0 0.222934 0.657585 0 4.250992 0
49
+ C C15 1 0.50002003 0.32025285 0.49999587 1 1.618682 0 0.222986 0.657724 0 4.250838 0
50
+ C C16 1 0.49999942 0.50000044 0.59303997 1 1.572171 0 0.224427 0.603395 0 4.159422 0
51
+ C C17 1 0.49999955 0.50000068 0.40696211 1 1.572421 0 0.224456 0.603182 0 4.159066 0
52
+ C C18 1 0.49021856 0.58674648 0.82068454 1 1.293156 0 0.242307 0.452123 0 4.104496 0
53
+ C C19 1 0.49067901 0.41322000 0.17932609 1 1.299681 0 0.242987 0.454414 0 4.10268 0
54
+ C C20 1 0.50977727 0.41324897 0.82068490 1 1.298471 0 0.242146 0.452035 0 4.104526 0
55
+ C C21 1 0.50932234 0.58677639 0.17932609 1 1.299539 0 0.242938 0.454185 0 4.103003 0
56
+ C C22 1 0.59012041 0.49295625 0.72122287 1 0.179345 0 0.09456 0.022851 0 3.864803 0
57
+ C C23 1 0.59007668 0.50747988 0.27878348 1 0.177295 0 0.09502 0.023247 0 3.864075 0
58
+ C C24 1 0.40987627 0.50703876 0.72122180 1 0.179311 0 0.094507 0.022756 0 3.864782 0
59
+ C C25 1 0.40992535 0.49251557 0.27878312 1 0.17709 0 0.095108 0.023318 0 3.864054 0
60
+ C C26 1 0.59079404 0.49174894 0.67169798 1 0.06118 0 -0.050579 -0.095367 0 3.889743 0
61
+ C C27 1 0.59074350 0.50864493 0.32830766 1 0.059481 0 -0.051265 -0.097001 0 3.891687 0
62
+ C C28 1 0.40920382 0.50824896 0.67169726 1 0.061284 0 -0.050596 -0.095476 0 3.889804 0
63
+ C C29 1 0.40925811 0.49135385 0.32830766 1 0.059461 0 -0.051236 -0.096986 0 3.891592 0
64
+ C C30 1 0.49999767 0.49999747 0.74744292 1 0.400572 0 0.129272 0.145069 0 3.966652 0
65
+ C C31 1 0.50000130 0.49999741 0.25256486 1 0.400465 0 0.129256 0.145513 0 3.96629 0
66
+ C C32 1 0.49999893 0.49999867 0.89814469 1 0.040798 0 0.01174 0.045046 0 3.978535 0
67
+ C C33 1 0.50000080 0.49999829 0.10186416 1 0.04219 0 0.011845 0.046861 0 3.979735 0
68
+ C C34 1 0.49202420 0.58497450 0.87310112 1 -0.000489 0 -0.00535 -0.060072 0 3.97746 0
69
+ C C35 1 0.49245162 0.41500792 0.12691164 1 -0.002168 0 -0.005814 -0.061697 0 3.978414 0
70
+ C C36 1 0.50797350 0.41502290 0.87310183 1 -0.000299 0 -0.00543 -0.060333 0 3.977686 0
71
+ C C37 1 0.50754863 0.58498999 0.12691200 1 -0.002188 0 -0.005782 -0.061591 0 3.978391 0
72
+ C C38 1 0.48441940 0.66786040 0.89798328 1 0.06219 0 -0.061724 -0.058898 0 3.954965 0
73
+ C C39 1 0.48536176 0.33209777 0.10202592 1 0.080939 0 -0.061892 -0.059014 0 3.955848 0
74
+ C C40 1 0.51557620 0.33213693 0.89798400 1 0.062027 0 -0.061665 -0.058733 0 3.955098 0
75
+ C C41 1 0.51463605 0.66790021 0.10202627 1 0.080895 0 -0.062041 -0.059328 0 3.956055 0
76
+ C C42 1 0.49999960 0.49999899 0.64663482 1 0.093766 0 0.000491 3.8e-05 0 3.929804 0
77
+ C C43 1 0.50000089 0.49999936 0.35336940 1 0.090848 0 0.000803 0.002031 0 3.92892 0
78
+ C C44 1 0.50292737 0.58634642 0.02600770 1 -0.101106 0 0.008946 0.044961 0 3.972595 0
79
+ C C45 1 0.50354197 0.41366786 0.97400186 1 -0.001046 0 0.009099 0.044517 0 3.971426 0
80
+ C C46 1 0.49707295 0.41365244 0.02600805 1 -0.101097 0 0.008954 0.044994 0 3.972545 0
81
+ C C47 1 0.49645792 0.58633067 0.97400151 1 -0.001036 0 0.009085 0.044484 0 3.971438 0
82
+ C C48 1 0.50000062 0.49999974 0.05090767 1 0.027949 0 0.00698 -0.00155 0 3.917788 0
83
+ C C49 1 0.49999986 0.49999929 0.94910046 1 0.023436 0 0.007332 0.001968 0 3.91341 0
84
+ C C50 1 0.51182987 0.66835468 0.05232038 1 -0.026077 0 -0.076934 -0.118277 0 3.965743 0
85
+ C C51 1 0.51296161 0.33169354 0.94769132 1 -0.043084 0 -0.077297 -0.119329 0 3.966338 0
86
+ C C52 1 0.48816609 0.33164342 0.05232002 1 -0.02613 0 -0.077042 -0.118562 0 3.96579 0
87
+ C C53 1 0.48703584 0.66830505 0.94769060 1 -0.043064 0 -0.077292 -0.119355 0 3.96631 0
88
+ C C54 1 0.49994617 0.77949304 0.49999373 1 0.211577 0 -0.007205 -0.125782 0 3.837428 0
89
+ C C55 1 0.50005204 0.22050600 0.49999195 1 0.211605 0 -0.007192 -0.125802 0 3.837386 0
90
+ C C56 1 0.49994969 0.86446399 0.49998768 1 -0.208514 0 -0.011965 0.021713 0 4.265356 0
91
+ C C57 1 0.50004928 0.13553505 0.49998554 1 -0.20854 0 -0.011974 0.021668 0 4.26541 0
92
+ C C58 1 0.49997916 0.95728111 0.49998590 1 0.0691 0 -0.000901 -0.003171 0 4.197329 0
93
+ C C59 1 0.50001981 0.04271862 0.49998447 1 -0.162944 0 -0.000718 -0.002934 0 4.197334 0
94
+ C C60 1 0.85130435 0.49998324 0.49999730 1 0.873935 0 0.278299 0.354134 0 4.006922 0
95
+ C C61 1 0.14869463 0.50001788 0.49999765 1 0.873939 0 0.278312 0.35408 0 4.00714 0
96
+ C C62 1 0.95376417 0.49999571 0.49999694 1 0.295278 0 0.082615 0.018621 0 4.003454 0
97
+ C C63 1 0.04623404 0.50000679 0.49999730 1 0.059319 0 0.082671 0.018765 0 4.003403 0
98
+ N N64 1 0.49999708 0.49999741 0.79822090 1 -1.173441 0 -0.242224 -0.24519 0 3.69337 0
99
+ N N65 1 0.50000113 0.49999817 0.20178973 1 -1.176752 0 -0.241755 -0.246448 0 3.693598 0
100
+ N N66 1 0.76299167 0.49997077 0.49999694 1 -0.980729 0 -0.20033 -0.193513 0 2.946313 0
101
+ N N67 1 0.23700655 0.50002896 0.49999801 1 -0.980691 0 -0.200348 -0.193499 0 2.946547 0
102
+ N N68 1 0.31015769 0.51421575 0.74523888 1 0.420574 0 0.065704 0.528831 0 4.193579 0
103
+ N N69 1 0.31023761 0.48491187 0.25476961 1 0.421013 0 0.065516 0.529763 0 4.191137 0
104
+ N N70 1 0.68983839 0.48577989 0.74524067 1 0.420453 0 0.065658 0.528706 0 4.194 0
105
+ N N71 1 0.68976350 0.51508502 0.25476996 1 0.421233 0 0.065504 0.529693 0 4.191471 0
106
+ O O72 1 0.41348429 0.64057007 0.49949564 1 -1.134426 0 -0.310888 -0.538482 0 2.258003 0
107
+ O O73 1 0.58651392 0.35942897 0.49949599 1 -1.134368 0 -0.310915 -0.53854 0 2.25799 0
108
+ O O74 1 0.41349709 0.35944282 0.50050003 1 -1.134626 0 -0.310884 -0.538376 0 2.257542 0
109
+ O O75 1 0.58650113 0.64055621 0.50050145 1 -1.134577 0 -0.310863 -0.53832 0 2.257603 0
110
+ O O76 1 0.41390353 0.50113579 0.57271517 1 -1.157766 0 -0.313163 -0.544805 0 2.302185 0
111
+ O O77 1 0.58609516 0.50114291 0.42728584 1 -1.157963 0 -0.313168 -0.54481 0 2.302072 0
112
+ O O78 1 0.41390408 0.49885909 0.42728513 1 -1.158021 0 -0.313172 -0.544851 0 2.302097 0
113
+ O O79 1 0.58609594 0.49886514 0.57271552 1 -1.157739 0 -0.313173 -0.544871 0 2.302249 0
114
+ O O80 1 0.48053360 0.65735995 0.79655060 1 -1.107575 0 -0.284291 -0.444211 0 2.049895 0
115
+ O O81 1 0.48140723 0.34255874 0.20345540 1 -1.110066 0 -0.284806 -0.444947 0 2.04847 0
116
+ O O82 1 0.51945828 0.34263418 0.79655167 1 -1.107585 0 -0.284199 -0.444147 0 2.049907 0
117
+ O O83 1 0.51859580 0.65743759 0.20345576 1 -1.109945 0 -0.284745 -0.444816 0 2.048519 0
118
+ O O84 1 0.24378275 0.55820822 0.72385019 1 -0.433933 0 -0.130095 -0.324925 0 1.853624 0
119
+ O O85 1 0.29922972 0.47504790 0.78411415 1 -0.43852 0 -0.124583 -0.317137 0 1.891372 0
120
+ O O86 1 0.24409250 0.44070744 0.27617505 1 -0.429843 0 -0.129239 -0.324456 0 1.853148 0
121
+ O O87 1 0.29910090 0.52398829 0.21588081 1 -0.440724 0 -0.125352 -0.318369 0 1.890185 0
122
+ O O88 1 0.75621470 0.44178817 0.72385268 1 -0.433881 0 -0.130031 -0.324808 0 1.85371 0
123
+ O O89 1 0.70076435 0.52494626 0.78411628 1 -0.438406 0 -0.124624 -0.317201 0 1.891702 0
124
+ O O90 1 0.75590799 0.55929078 0.27617505 1 -0.429818 0 -0.129205 -0.324402 0 1.853242 0
125
+ O O91 1 0.70090070 0.47600731 0.21588152 1 -0.441212 0 -0.125354 -0.318352 0 1.890409 0
qmof_database/relaxed_structures/qmof-23432b4.cif ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H14C14(NO2)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.30656165
5
+ _cell_length_b 7.96089870
6
+ _cell_length_c 10.01205113
7
+ _cell_angle_alpha 108.56490283
8
+ _cell_angle_beta 96.99844865
9
+ _cell_angle_gamma 107.46256973
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H14C14(NO2)6
12
+ _chemical_formula_sum 'Zn3 H14 C14 N6 O12'
13
+ _cell_volume 511.17868968
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 0.49999771 0.00000004 0.99999940 1 0 1.146258 0 1.736213 0 0 0.985055 0 2.173834 0 0 1.024417 0 2.124154 0 0 0.696997 0.956928 0 2.20902 0
49
+ Zn Zn1 1 0.21571794 0.06618495 0.43732444 1 0 1.020548 0 1.871165 0 0 0.820031 0 2.358776 0 0 0.86395 0 2.30714 0 0 0.730999 0.78875 0 2.394932 0
50
+ Zn Zn2 1 0.78427885 0.93381374 0.56267394 1 0 1.020544 0 1.871158 0 0 0.82004 0 2.35877 0 0 0.863952 0 2.307133 0 0 0.730986 0.788764 0 2.394927 0
51
+ H H3 1 0.55751623 0.78424147 0.74401859 1 0 0.421198 0 0.887852 0 0 0.38803 0 0.956051 0 0 0.398089 0 0.941519 0 0 0.289274 0.380813 0 0.96645 0
52
+ H H4 1 0.44248863 0.21576995 0.25598655 1 0 0.421212 0 0.88785 0 0 0.388142 0 0.955922 0 0 0.398203 0 0.941386 0 0 0.289325 0.380926 0 0.966317 0
53
+ H H5 1 0.60160053 0.67880706 0.84392563 1 0 0.446655 0 0.806679 0 0 0.428129 0 0.859948 0 0 0.43689 0 0.847155 0 0 0.320134 0.421826 0 0.868039 0
54
+ H H6 1 0.39841126 0.32120100 0.15607749 1 0 0.446666 0 0.806687 0 0 0.428183 0 0.859874 0 0 0.436947 0 0.847075 0 0 0.320154 0.421876 0 0.867976 0
55
+ H H7 1 0.80063105 0.35008174 0.05006933 1 0 0.435714 0 0.865634 0 0 0.403221 0 0.930988 0 0 0.414483 0 0.914528 0 0 0.289465 0.395249 0 0.942706 0
56
+ H H8 1 0.19936335 0.64991124 0.94992649 1 0 0.435767 0 0.865557 0 0 0.403263 0 0.930928 0 0 0.414525 0 0.914468 0 0 0.289498 0.395291 0 0.942647 0
57
+ H H9 1 0.78732704 0.20805141 0.89147668 1 0 0.426959 0 0.863656 0 0 0.394495 0 0.933541 0 0 0.4056 0 0.917019 0 0 0.292594 0.386108 0 0.946037 0
58
+ H H10 1 0.21267264 0.79194415 0.10851930 1 0 0.426915 0 0.863722 0 0 0.394447 0 0.933611 0 0 0.405555 0 0.917084 0 0 0.292562 0.386062 0 0.946104 0
59
+ H H11 1 0.71135345 0.49602154 0.34002738 1 0 0.107088 0 0.986812 0 0 0.112353 0 1.057476 0 0 0.116954 0 1.053745 0 0 0.105237 0.108908 0 1.06052 0
60
+ H H12 1 0.28864650 0.50397869 0.65997868 1 0 0.107028 0 0.986824 0 0 0.112287 0 1.057504 0 0 0.116888 0 1.053772 0 0 0.10522 0.108841 0 1.060549 0
61
+ H H13 1 0.51305210 0.15617134 0.73431798 1 0 0.105198 0 0.977833 0 0 0.112999 0 1.040843 0 0 0.115372 0 1.037682 0 0 0.13669 0.111196 0 1.043174 0
62
+ H H14 1 0.48694278 0.84382593 0.26567787 1 0 0.105254 0 0.977853 0 0 0.113038 0 1.040862 0 0 0.115413 0 1.037699 0 0 0.136676 0.111235 0 1.043192 0
63
+ H H15 1 0.01162489 0.85283944 0.84108798 1 0 0.106779 0 0.91647 0 0 0.117245 0 0.975885 0 0 0.119849 0 0.971991 0 0 0.143772 0.115116 0 0.97907 0
64
+ H H16 1 0.98837266 0.14715772 0.15890913 1 0 0.106815 0 0.916421 0 0 0.11729 0 0.975828 0 0 0.119891 0 0.971933 0 0 0.143795 0.11516 0 0.979009 0
65
+ C C17 1 0.60511410 0.35567492 0.54335154 1 0 0.674449 0 3.864007 0 0 0.616567 0 4.168511 0 0 0.650682 0 4.159507 0 0 0.217461 0.5933 0 4.174034 0
66
+ C C18 1 0.39488241 0.64432959 0.45664813 1 0 0.674475 0 3.863965 0 0 0.616623 0 4.168397 0 0 0.650756 0 4.159362 0 0 0.217456 0.593346 0 4.173935 0
67
+ C C19 1 0.80920255 0.42429276 0.51957896 1 0 -0.050423 0 3.707853 0 0 -0.039386 0 3.950205 0 0 -0.042839 0 3.969282 0 0 -0.009538 -0.03756 0 3.93779 0
68
+ C C20 1 0.19079916 0.57570135 0.48041990 1 0 -0.050637 0 3.708064 0 0 -0.039544 0 3.950455 0 0 -0.043009 0 3.969535 0 0 -0.009612 -0.037715 0 3.938044 0
69
+ C C21 1 0.97398430 0.42892411 0.61151013 1 0 -0.072833 0 3.730348 0 0 -0.062945 0 3.9751 0 0 -0.067227 0 3.994856 0 0 -0.012901 -0.060156 0 3.961952 0
70
+ C C22 1 0.02601853 0.57107298 0.38849353 1 0 -0.072618 0 3.7303 0 0 -0.062922 0 3.975251 0 0 -0.0672 0 3.995005 0 0 -0.012855 -0.060133 0 3.962099 0
71
+ C C23 1 0.95638722 0.34724337 0.72818931 1 0 0.662916 0 3.86774 0 0 0.607393 0 4.166867 0 0 0.640734 0 4.158811 0 0 0.217779 0.584861 0 4.171637 0
72
+ C C24 1 0.04361216 0.65275536 0.27181435 1 0 0.66288 0 3.867794 0 0 0.607439 0 4.166878 0 0 0.640785 0 4.158816 0 0 0.217801 0.584908 0 4.171646 0
73
+ C C25 1 0.83745145 0.49418996 0.40904480 1 0 -0.100154 0 3.715417 0 0 -0.135179 0 3.976943 0 0 -0.135438 0 3.994229 0 0 -0.086441 -0.134825 0 3.965784 0
74
+ C C26 1 0.16254997 0.50580997 0.59095535 1 0 -0.099917 0 3.715325 0 0 -0.134997 0 3.976804 0 0 -0.135253 0 3.994091 0 0 -0.086383 -0.134643 0 3.965644 0
75
+ C C27 1 0.36212382 0.07866507 0.73213803 1 0 0.250758 0 3.667909 0 0 0.190073 0 3.935888 0 0 0.206059 0 3.947042 0 0 0.154745 0.179531 0 3.928228 0
76
+ C C28 1 0.63786969 0.92133231 0.26785870 1 0 0.250599 0 3.668322 0 0 0.189976 0 3.93622 0 0 0.205961 0 3.947376 0 0 0.154808 0.179433 0 3.92856 0
77
+ C C29 1 0.10717889 0.92391073 0.78544536 1 0 0.255959 0 3.647419 0 0 0.196968 0 3.91518 0 0 0.211736 0 3.928339 0 0 0.162523 0.187224 0 3.906417 0
78
+ C C30 1 0.89281730 0.07608654 0.21455263 1 0 0.255973 0 3.647584 0 0 0.196951 0 3.915339 0 0 0.211726 0 3.928496 0 0 0.162517 0.187204 0 3.906571 0
79
+ N N31 1 0.30652778 0.00449861 0.83076741 1 0 -0.421468 0 3.193468 0 0 -0.337718 0 3.471649 0 0 -0.361363 0 3.484169 0 0 -0.343252 -0.321594 0 3.463136 0
80
+ N N32 1 0.69346768 0.99550012 0.16922984 1 0 -0.4214 0 3.193576 0 0 -0.33763 0 3.471686 0 0 -0.361277 0 3.484208 0 0 -0.343197 -0.321507 0 3.463173 0
81
+ N N33 1 0.20704038 0.04511274 0.62946824 1 0 -0.314837 0 3.256539 0 0 -0.242916 0 3.566449 0 0 -0.261686 0 3.580415 0 0 -0.271106 -0.230149 0 3.557083 0
82
+ N N34 1 0.79295193 0.95488181 0.37052771 1 0 -0.314829 0 3.256785 0 0 -0.242967 0 3.566679 0 0 -0.261732 0 3.580643 0 0 -0.271198 -0.230208 0 3.557319 0
83
+ N N35 1 0.04237705 0.94448425 0.66339308 1 0 -0.311211 0 3.264906 0 0 -0.236752 0 3.568048 0 0 -0.255955 0 3.584748 0 0 -0.265506 -0.223664 0 3.556477 0
84
+ N N36 1 0.95761733 0.05550877 0.33660374 1 0 -0.311251 0 3.264978 0 0 -0.236757 0 3.568123 0 0 -0.255965 0 3.584824 0 0 -0.265536 -0.223654 0 3.55654 0
85
+ O O37 1 0.60406131 0.80329111 0.84704827 1 0 -0.834649 0 1.86331 0 0 -0.781342 0 2.0637 0 0 -0.800637 0 2.032107 0 0 -0.576937 -0.767468 0 2.08483 0
86
+ O O38 1 0.39594714 0.19671576 0.15295621 1 0 -0.834695 0 1.863317 0 0 -0.78153 0 2.06348 0 0 -0.800826 0 2.031881 0 0 -0.577016 -0.767654 0 2.084619 0
87
+ O O39 1 0.74434008 0.21419505 0.98197667 1 0 -0.861893 0 1.896952 0 0 -0.801446 0 2.104265 0 0 -0.821542 0 2.068154 0 0 -0.585684 -0.786944 0 2.130402 0
88
+ O O40 1 0.25565557 0.78580069 0.01801791 1 0 -0.86193 0 1.896882 0 0 -0.801474 0 2.104203 0 0 -0.82157 0 2.068091 0 0 -0.585704 -0.78697 0 2.130342 0
89
+ O O41 1 0.47333223 0.22036039 0.42856754 1 0 -0.671162 0 2.112727 0 0 -0.575155 0 2.385052 0 0 -0.60541 0 2.368548 0 0 -0.325357 -0.553614 0 2.395822 0
90
+ O O42 1 0.52666329 0.77964871 0.57143807 1 0 -0.671246 0 2.112669 0 0 -0.575203 0 2.384974 0 0 -0.605465 0 2.368467 0 0 -0.32537 -0.55366 0 2.39575 0
91
+ O O43 1 0.56952451 0.42636052 0.66212110 1 0 -0.588748 0 1.947248 0 0 -0.544487 0 2.171761 0 0 -0.567104 0 2.162456 0 0 -0.298433 -0.528518 0 2.177621 0
92
+ O O44 1 0.43047863 0.57364649 0.33787885 1 0 -0.588691 0 1.947253 0 0 -0.544449 0 2.171761 0 0 -0.567071 0 2.162445 0 0 -0.298375 -0.528477 0 2.17763 0
93
+ O O45 1 0.80518475 0.19235037 0.69987363 1 0 -0.690047 0 2.095672 0 0 -0.605592 0 2.361581 0 0 -0.633721 0 2.345392 0 0 -0.334872 -0.585285 0 2.372486 0
94
+ O O46 1 0.19481679 0.80764668 0.30012688 1 0 -0.690089 0 2.095699 0 0 -0.605624 0 2.361549 0 0 -0.633772 0 2.345375 0 0 -0.33488 -0.58532 0 2.37246 0
95
+ O O47 1 0.08521855 0.42534689 0.84488314 1 0 -0.569942 0 1.939769 0 0 -0.51711 0 2.147023 0 0 -0.539675 0 2.137194 0 0 -0.299135 -0.501566 0 2.153922 0
96
+ O O48 1 0.91478277 0.57465322 0.15512204 1 0 -0.569938 0 1.939864 0 0 -0.517114 0 2.147069 0 0 -0.539678 0 2.137236 0 0 -0.29918 -0.501572 0 2.153965 0
qmof_database/relaxed_structures/qmof-3214fca.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H14PbC18(N2Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.09768104
5
+ _cell_length_b 13.90422937
6
+ _cell_length_c 15.85427030
7
+ _cell_angle_alpha 104.12345824
8
+ _cell_angle_beta 90.00022996
9
+ _cell_angle_gamma 90.00002669
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H14PbC18(N2Cl)2
12
+ _chemical_formula_sum 'H28 Pb2 C36 N8 Cl4'
13
+ _cell_volume 875.99385325
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
+ H H0 1 0.74545281 0.47038595 0.19919669 1 0 0.072674 0 0.960381 0 0 0.07861 0 1.031991 0 0 0.08078 0 1.030847 0 0 0.107129 0.076984 0 1.032905 0
49
+ H H1 1 0.74544838 0.02961433 0.30080206 1 0 0.072663 0 0.960345 0 0 0.078605 0 1.03196 0 0 0.080773 0 1.030815 0 0 0.10711 0.076978 0 1.032863 0
50
+ H H2 1 0.25455061 0.52961490 0.80080047 1 0 0.072631 0 0.96044 0 0 0.078574 0 1.03205 0 0 0.08074 0 1.030903 0 0 0.107109 0.076947 0 1.032957 0
51
+ H H3 1 0.25455749 0.97038649 0.69919888 1 0 0.072666 0 0.960386 0 0 0.078606 0 1.031994 0 0 0.080774 0 1.03085 0 0 0.107109 0.076981 0 1.0329 0
52
+ H H4 1 0.84361875 0.65158762 0.26548743 1 0 0.11761 0 0.950069 0 0 0.120845 0 1.021542 0 0 0.125613 0 1.017858 0 0 0.109006 0.117442 0 1.024235 0
53
+ H H5 1 0.84362110 0.84841341 0.23451331 1 0 0.117641 0 0.950079 0 0 0.120841 0 1.021589 0 0 0.12561 0 1.017906 0 0 0.109006 0.117431 0 1.024282 0
54
+ H H6 1 0.15637735 0.34841395 0.73451304 1 0 0.117698 0 0.950071 0 0 0.120856 0 1.021622 0 0 0.125621 0 1.017943 0 0 0.109024 0.117449 0 1.024307 0
55
+ H H7 1 0.15637988 0.15158666 0.76548872 1 0 0.117633 0 0.949997 0 0 0.120843 0 1.021494 0 0 0.125613 0 1.01781 0 0 0.108997 0.117439 0 1.024185 0
56
+ H H8 1 0.28956318 0.61860299 0.48849654 1 0 0.107448 0 0.982402 0 0 0.113708 0 1.051247 0 0 0.117284 0 1.049945 0 0 0.094298 0.111102 0 1.05234 0
57
+ H H9 1 0.28957188 0.88139483 0.01150103 1 0 0.107431 0 0.982461 0 0 0.113758 0 1.051266 0 0 0.117333 0 1.049961 0 0 0.094331 0.111151 0 1.052373 0
58
+ H H10 1 0.71043048 0.38139413 0.51150169 1 0 0.107427 0 0.98248 0 0 0.113771 0 1.051272 0 0 0.117338 0 1.04998 0 0 0.094329 0.111163 0 1.052379 0
59
+ H H11 1 0.71043155 0.11860525 0.98849974 1 0 0.107461 0 0.982419 0 0 0.113783 0 1.051227 0 0 0.117373 0 1.049902 0 0 0.094335 0.111178 0 1.052322 0
60
+ H H12 1 0.20832137 0.43911966 0.41219503 1 0 0.070247 0 0.952212 0 0 0.077936 0 1.019322 0 0 0.080152 0 1.017797 0 0 0.105262 0.076272 0 1.020531 0
61
+ H H13 1 0.20832100 0.06087816 0.08780262 1 0 0.070195 0 0.952259 0 0 0.077891 0 1.019364 0 0 0.080107 0 1.01784 0 0 0.105248 0.076228 0 1.020565 0
62
+ H H14 1 0.79168205 0.56087821 0.58780400 1 0 0.070215 0 0.952255 0 0 0.077909 0 1.019353 0 0 0.080124 0 1.017831 0 0 0.105252 0.076245 0 1.020557 0
63
+ H H15 1 0.79167999 0.93912118 0.91219736 1 0 0.070209 0 0.952231 0 0 0.077923 0 1.019314 0 0 0.080139 0 1.01779 0 0 0.105267 0.076262 0 1.020519 0
64
+ H H16 1 0.48573036 0.77714695 0.48941205 1 0 0.064785 0 0.966137 0 0 0.071812 0 1.038357 0 0 0.075171 0 1.034783 0 0 0.099216 0.069361 0 1.041079 0
65
+ H H17 1 0.48572903 0.72285318 0.01058686 1 0 0.064796 0 0.966125 0 0 0.071808 0 1.038351 0 0 0.075167 0 1.034777 0 0 0.099207 0.069352 0 1.041087 0
66
+ H H18 1 0.51427062 0.22285313 0.51058809 1 0 0.064786 0 0.966064 0 0 0.071773 0 1.038309 0 0 0.075133 0 1.034736 0 0 0.099191 0.069316 0 1.041041 0
67
+ H H19 1 0.51427683 0.27714765 0.98941218 1 0 0.064811 0 0.966088 0 0 0.071804 0 1.038334 0 0 0.075164 0 1.034761 0 0 0.099207 0.069347 0 1.04106 0
68
+ H H20 1 0.21519591 0.92775749 0.35205675 1 0 0.096625 0 0.957223 0 0 0.107491 0 1.019511 0 0 0.109824 0 1.019306 0 0 0.101572 0.105751 0 1.019794 0
69
+ H H21 1 0.21519404 0.57224323 0.14794580 1 0 0.096677 0 0.957205 0 0 0.107566 0 1.019472 0 0 0.109912 0 1.019252 0 0 0.101591 0.105826 0 1.019762 0
70
+ H H22 1 0.78480019 0.07224332 0.64794482 1 0 0.096702 0 0.95721 0 0 0.107555 0 1.019501 0 0 0.109888 0 1.019297 0 0 0.101587 0.105816 0 1.019788 0
71
+ H H23 1 0.78480694 0.42775686 0.85205371 1 0 0.096616 0 0.957262 0 0 0.107496 0 1.019534 0 0 0.109841 0 1.019316 0 0 0.101572 0.105755 0 1.01982 0
72
+ H H24 1 0.64800582 0.89897902 0.57343470 1 0 0.097857 0 0.969643 0 0 0.106355 0 1.036506 0 0 0.108712 0 1.035447 0 0 0.097236 0.1046 0 1.037442 0
73
+ H H25 1 0.64801565 0.60102106 0.92656477 1 0 0.097762 0 0.96974 0 0 0.106259 0 1.036603 0 0 0.108616 0 1.035546 0 0 0.097193 0.104507 0 1.037546 0
74
+ H H26 1 0.35198540 0.10102179 0.42656750 1 0 0.097791 0 0.969739 0 0 0.106284 0 1.036588 0 0 0.108645 0 1.03552 0 0 0.097214 0.104532 0 1.037524 0
75
+ H H27 1 0.35198533 0.39897903 0.07343411 1 0 0.097728 0 0.969762 0 0 0.106204 0 1.036651 0 0 0.108563 0 1.035587 0 0 0.097187 0.104452 0 1.037592 0
76
+ Pb Pb28 1 0.41183995 0.25000043 0.25000021 1 0 1.07082 0 1.737098 0 0 0.882182 0 2.187457 0 0 0.938625 0 2.147536 0 0 0.464219 0.842453 0 2.214392 0
77
+ Pb Pb29 1 0.58816347 0.74999966 0.74999930 1 0 1.07085 0 1.737033 0 0 0.882223 0 2.187366 0 0 0.938661 0 2.147447 0 0 0.464251 0.842493 0 2.214304 0
78
+ C C30 1 0.64684878 0.50661126 0.26305630 1 0 0.11947 0 3.728707 0 0 0.09064 0 3.983055 0 0 0.097181 0 4.001939 0 0 0.042084 0.086421 0 3.970151 0
79
+ C C31 1 0.64684896 0.99338820 0.23694326 1 0 0.119522 0 3.728589 0 0 0.09068 0 3.982934 0 0 0.097224 0 4.001817 0 0 0.042105 0.086458 0 3.970011 0
80
+ C C32 1 0.35314488 0.49339030 0.73694605 1 0 0.119516 0 3.728484 0 0 0.090672 0 3.982822 0 0 0.09722 0 4.001705 0 0 0.042111 0.086448 0 3.969913 0
81
+ C C33 1 0.35314958 0.00661188 0.76305625 1 0 0.119479 0 3.728415 0 0 0.090652 0 3.982747 0 0 0.097195 0 4.001632 0 0 0.042113 0.086428 0 3.969838 0
82
+ C C34 1 0.70380576 0.60657484 0.30009972 1 0 -0.137149 0 3.664588 0 0 -0.154771 0 3.907743 0 0 -0.160765 0 3.926812 0 0 -0.074093 -0.15088 0 3.894953 0
83
+ C C35 1 0.70380764 0.89342539 0.19990007 1 0 -0.137206 0 3.664644 0 0 -0.1548 0 3.907835 0 0 -0.160789 0 3.926887 0 0 -0.074122 -0.150904 0 3.895033 0
84
+ C C36 1 0.29619034 0.39342525 0.69989979 1 0 -0.137235 0 3.664686 0 0 -0.154809 0 3.907877 0 0 -0.160794 0 3.926923 0 0 -0.074148 -0.150916 0 3.895075 0
85
+ C C37 1 0.29619578 0.10657542 0.80010212 1 0 -0.13718 0 3.664647 0 0 -0.154779 0 3.907833 0 0 -0.160769 0 3.926882 0 0 -0.074123 -0.150896 0 3.895043 0
86
+ C C38 1 0.57814024 0.64879588 0.38344515 1 0 0.096677 0 3.769489 0 0 0.112458 0 3.999165 0 0 0.115362 0 4.020366 0 0 0.010834 0.110657 0 3.984733 0
87
+ C C39 1 0.57815052 0.85120427 0.11655638 1 0 0.096706 0 3.769368 0 0 0.112462 0 3.999056 0 0 0.115372 0 4.02026 0 0 0.010871 0.110659 0 3.984623 0
88
+ C C40 1 0.42185098 0.35120565 0.61655972 1 0 0.096702 0 3.769306 0 0 0.112523 0 3.998899 0 0 0.115431 0 4.020104 0 0 0.010958 0.110726 0 3.984457 0
89
+ C C41 1 0.42185046 0.14879433 0.88344280 1 0 0.096709 0 3.769408 0 0 0.112446 0 3.999115 0 0 0.115355 0 4.020324 0 0 0.010868 0.110652 0 3.98467 0
90
+ C C42 1 0.39397537 0.58790056 0.42425882 1 0 -0.152859 0 3.696768 0 0 -0.16938 0 3.93852 0 0 -0.177229 0 3.960739 0 0 -0.08185 -0.164239 0 3.923581 0
91
+ C C43 1 0.39397291 0.91209806 0.07573840 1 0 -0.152811 0 3.696615 0 0 -0.169381 0 3.938333 0 0 -0.177231 0 3.960561 0 0 -0.081882 -0.164249 0 3.923411 0
92
+ C C44 1 0.60603049 0.41209806 0.57573721 1 0 -0.152766 0 3.69643 0 0 -0.169382 0 3.938141 0 0 -0.177228 0 3.960373 0 0 -0.081881 -0.164248 0 3.923215 0
93
+ C C45 1 0.60603295 0.08790275 0.92426379 1 0 -0.152827 0 3.69651 0 0 -0.169393 0 3.93824 0 0 -0.177253 0 3.96046 0 0 -0.081883 -0.164261 0 3.923311 0
94
+ C C46 1 0.34928627 0.48877925 0.38228832 1 0 0.118701 0 3.754549 0 0 0.091462 0 4.004858 0 0 0.097716 0 4.025245 0 0 0.040863 0.08744 0 3.990906 0
95
+ C C47 1 0.34928873 0.01121936 0.11771154 1 0 0.118649 0 3.75459 0 0 0.091394 0 4.004937 0 0 0.097647 0 4.025328 0 0 0.040799 0.087376 0 3.990974 0
96
+ C C48 1 0.65071471 0.51122230 0.61771467 1 0 0.118537 0 3.754624 0 0 0.091303 0 4.004961 0 0 0.097556 0 4.025355 0 0 0.040767 0.087285 0 3.991003 0
97
+ C C49 1 0.65071226 0.98877850 0.88228811 1 0 0.11863 0 3.754583 0 0 0.091377 0 4.004916 0 0 0.09763 0 4.025311 0 0 0.040815 0.087351 0 3.990965 0
98
+ C C50 1 0.63589530 0.75152379 0.43069564 1 0 0.126549 0 3.669191 0 0 0.093112 0 3.931373 0 0 0.101267 0 3.941625 0 0 0.074033 0.087655 0 3.924306 0
99
+ C C51 1 0.63590225 0.74847491 0.06930437 1 0 0.126528 0 3.669375 0 0 0.093139 0 3.931497 0 0 0.101291 0 3.941747 0 0 0.074058 0.087687 0 3.92444 0
100
+ C C52 1 0.36408616 0.24847256 0.56930558 1 0 0.126575 0 3.669399 0 0 0.093201 0 3.931504 0 0 0.101351 0 3.941761 0 0 0.074093 0.087748 0 3.92444 0
101
+ C C53 1 0.36409873 0.25152591 0.93069530 1 0 0.126455 0 3.669354 0 0 0.093097 0 3.931479 0 0 0.101247 0 3.941731 0 0 0.074052 0.08765 0 3.924401 0
102
+ C C54 1 0.91795271 0.90176427 0.45576381 1 0 0.199784 0 3.821598 0 0 0.205106 0 4.066913 0 0 0.207403 0 4.092382 0 0 0.088662 0.203543 0 4.049594 0
103
+ C C55 1 0.91794683 0.59823532 0.04423543 1 0 0.199633 0 3.821468 0 0 0.204998 0 4.066739 0 0 0.207293 0 4.09221 0 0 0.088555 0.203432 0 4.049435 0
104
+ C C56 1 0.08204339 0.09823580 0.54423822 1 0 0.200064 0 3.821417 0 0 0.205287 0 4.06683 0 0 0.207586 0 4.092296 0 0 0.088748 0.203717 0 4.049526 0
105
+ C C57 1 0.08205659 0.40176479 0.95576093 1 0 0.199846 0 3.821544 0 0 0.205124 0 4.066902 0 0 0.207421 0 4.09237 0 0 0.088589 0.203558 0 4.049589 0
106
+ C C58 1 0.12004018 0.96079180 0.41687480 1 0 -0.12468 0 3.729333 0 0 -0.142372 0 3.974526 0 0 -0.146644 0 3.997899 0 0 -0.086471 -0.139322 0 3.958635 0
107
+ C C59 1 0.12005434 0.53920742 0.08312353 1 0 -0.124755 0 3.729336 0 0 -0.142475 0 3.974519 0 0 -0.146757 0 3.997886 0 0 -0.086442 -0.139426 0 3.958643 0
108
+ C C60 1 0.87995592 0.03921049 0.58312772 1 0 -0.124877 0 3.729453 0 0 -0.142508 0 3.974643 0 0 -0.146782 0 3.998015 0 0 -0.086504 -0.139459 0 3.958765 0
109
+ C C61 1 0.87995153 0.46079194 0.91687393 1 0 -0.12473 0 3.72955 0 0 -0.142419 0 3.974753 0 0 -0.146702 0 3.998122 0 0 -0.086401 -0.139362 0 3.95886 0
110
+ C C62 1 0.80107998 0.94262377 0.54069057 1 0 -0.131723 0 3.736444 0 0 -0.150335 0 3.981773 0 0 -0.153991 0 4.005543 0 0 -0.090424 -0.147809 0 3.965709 0
111
+ C C63 1 0.80109270 0.55737490 0.95930749 1 0 -0.131562 0 3.736571 0 0 -0.150181 0 3.981891 0 0 -0.153838 0 4.005666 0 0 -0.090366 -0.147661 0 3.96584 0
112
+ C C64 1 0.19891612 0.05737851 0.45931258 1 0 -0.131898 0 3.736474 0 0 -0.150468 0 3.981873 0 0 -0.154124 0 4.005645 0 0 -0.090525 -0.147945 0 3.965816 0
113
+ C C65 1 0.19891561 0.44262372 0.04068855 1 0 -0.131615 0 3.736478 0 0 -0.150199 0 3.981859 0 0 -0.153856 0 4.005633 0 0 -0.090403 -0.147679 0 3.965809 0
114
+ N N66 1 0.47439541 0.44817082 0.30323152 1 0 -0.352105 0 3.225089 0 0 -0.279344 0 3.480712 0 0 -0.299317 0 3.503318 0 0 -0.309066 -0.265654 0 3.46506 0
115
+ N N67 1 0.47438940 0.05182933 0.19676755 1 0 -0.35206 0 3.225018 0 0 -0.279284 0 3.480633 0 0 -0.299261 0 3.503247 0 0 -0.309016 -0.26559 0 3.464959 0
116
+ N N68 1 0.52561045 0.55182779 0.69676578 1 0 -0.351978 0 3.225017 0 0 -0.279216 0 3.48065 0 0 -0.299183 0 3.503238 0 0 -0.309027 -0.265526 0 3.464992 0
117
+ N N69 1 0.52561403 0.94817222 0.80323481 1 0 -0.352053 0 3.224957 0 0 -0.279299 0 3.480594 0 0 -0.299269 0 3.503189 0 0 -0.309047 -0.265601 0 3.464928 0
118
+ N N70 1 0.85355485 0.80571270 0.40583275 1 0 -0.332264 0 3.07727 0 0 -0.297392 0 3.349396 0 0 -0.308687 0 3.364326 0 0 -0.306426 -0.289488 0 3.338974 0
119
+ N N71 1 0.85356210 0.69428835 0.09416611 1 0 -0.332286 0 3.077443 0 0 -0.297444 0 3.349534 0 0 -0.308737 0 3.364464 0 0 -0.306452 -0.289538 0 3.339116 0
120
+ N N72 1 0.14643881 0.19428887 0.59416709 1 0 -0.332377 0 3.077605 0 0 -0.297502 0 3.349745 0 0 -0.308798 0 3.364677 0 0 -0.306503 -0.289593 0 3.339321 0
121
+ N N73 1 0.14644621 0.30571247 0.90583482 1 0 -0.332207 0 3.077524 0 0 -0.29734 0 3.349623 0 0 -0.308635 0 3.364555 0 0 -0.306393 -0.289438 0 3.339195 0
122
+ Cl Cl74 1 0.89823067 0.24680220 0.37682284 1 0 -0.592984 0 0.893039 0 0 -0.516978 0 1.154601 0 0 -0.539096 0 1.137967 0 0 -0.253941 -0.500999 0 1.166069 0
123
+ Cl Cl75 1 0.89822626 0.25320110 0.12317862 1 0 -0.592992 0 0.893056 0 0 -0.516973 0 1.154601 0 0 -0.539094 0 1.137971 0 0 -0.253943 -0.500998 0 1.16607 0
124
+ Cl Cl76 1 0.10177519 0.75320011 0.62317716 1 0 -0.592996 0 0.893034 0 0 -0.516983 0 1.154586 0 0 -0.539101 0 1.137957 0 0 -0.253946 -0.501005 0 1.166051 0
125
+ Cl Cl77 1 0.10177960 0.74680121 0.87682138 1 0 -0.59301 0 0.893019 0 0 -0.516995 0 1.154568 0 0 -0.539113 0 1.137935 0 0 -0.253957 -0.501015 0 1.16604 0
qmof_database/relaxed_structures/qmof-34904e2.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeAg2H8(C2N)8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.58614676
5
+ _cell_length_b 15.36889534
6
+ _cell_length_c 15.45370000
7
+ _cell_angle_alpha 116.39795837
8
+ _cell_angle_beta 102.01566208
9
+ _cell_angle_gamma 100.05992882
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeAg2H8(C2N)8
12
+ _chemical_formula_sum 'Fe3 Ag6 H24 C48 N24'
13
+ _cell_volume 1701.46186131
14
+ _cell_formula_units_Z 3
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_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
+ Fe Fe0 1 0.49999696 0.50000115 0.00000071 1 0 0.590016 0 3.503625 0 0 0.583236 0 3.963073 0 0 0.601984 0 3.929524 0 1.237067 0 0.919396 0.578229 0 3.97619 0
50
+ Fe Fe1 1 0.99999757 0.49999886 0.50000158 1 0 0.582951 0 3.512019 0 0 0.575578 0 3.972398 0 0 0.595189 0 3.937859 0 1.243383 0 0.915754 0.570145 0 3.985978 0
51
+ Fe Fe2 1 0.50000332 0.00000076 0.49999995 1 0 0.588123 0 3.516082 0 0 0.581077 0 3.976157 0 0 0.599294 0 3.943079 0 1.230602 0 0.92165 0.576395 0 3.988933 0
52
+ Ag Ag3 1 0.99788320 0.30850195 0.69032626 1 0 0.292373 0 2.079351 0 0 0.185486 0 2.591471 0 0 0.201328 0 2.539485 0 0.400047 0 0.319602 0.17484 0 2.628118 0
53
+ Ag Ag4 1 0.69640978 0.39302869 0.69651222 1 0 0.294135 0 2.035201 0 0 0.184091 0 2.539894 0 0 0.200985 0 2.487147 0 0.394653 0 0.314791 0.172826 0 2.576791 0
54
+ Ag Ag5 1 0.31024104 0.30822812 0.61776233 1 0 0.291579 0 2.080047 0 0 0.184579 0 2.592137 0 0 0.200631 0 2.539748 0 0.393313 0 0.318349 0.173936 0 2.628669 0
55
+ Ag Ag6 1 0.00212554 0.69149425 0.30967093 1 0 0.292365 0 2.079364 0 0 0.185475 0 2.591479 0 0 0.201316 0 2.539479 0 0.400068 0 0.319607 0.174826 0 2.628122 0
56
+ Ag Ag7 1 0.30359328 0.60697285 0.30349639 1 0 0.294126 0 2.035082 0 0 0.184077 0 2.539746 0 0 0.200968 0 2.487004 0 0.394641 0 0.314758 0.172812 0 2.57664 0
57
+ Ag Ag8 1 0.68976836 0.69177418 0.38224152 1 0 0.291558 0 2.079994 0 0 0.184548 0 2.592092 0 0 0.2006 0 2.539702 0 0.393299 0 0.318358 0.173904 0 2.628624 0
58
+ H H9 1 0.63680163 0.71654938 0.15916645 1 0 0.089977 0 0.948717 0 0 0.097623 0 1.012715 0 0 0.0992 0 1.01123 0 0.12171 0 0.122801 0.096401 0 1.013898 0
59
+ H H10 1 0.91643719 0.44125722 0.28337800 1 0 0.08892 0 0.952964 0 0 0.096625 0 1.016512 0 0 0.09815 0 1.015199 0 0.144167 0 0.121935 0.095425 0 1.017608 0
60
+ H H11 1 0.48240357 0.84176171 0.55845553 1 0 0.090502 0 0.947626 0 0 0.099222 0 1.00934 0 0 0.100768 0 1.007991 0 0.137331 0 0.12359 0.098022 0 1.010443 0
61
+ H H12 1 0.52416085 0.44128849 0.15784088 1 0 0.089098 0 0.953039 0 0 0.096647 0 1.016769 0 0 0.098053 0 1.015595 0 0.105664 0 0.122257 0.095552 0 1.017741 0
62
+ H H13 1 0.35916134 0.84165645 0.28323670 1 0 0.090604 0 0.948129 0 0 0.098825 0 1.010338 0 0 0.100289 0 1.009076 0 0.140155 0 0.124265 0.097686 0 1.011383 0
63
+ H H14 1 0.08031611 0.71654404 0.55745618 1 0 0.089682 0 0.949273 0 0 0.096858 0 1.01359 0 0 0.098473 0 1.012087 0 0.127201 0 0.12248 0.095609 0 1.014817 0
64
+ H H15 1 0.36319467 0.28345293 0.84083330 1 0 0.090017 0 0.948712 0 0 0.097639 0 1.012759 0 0 0.099219 0 1.011265 0 0.121656 0 0.122796 0.096421 0 1.013945 0
65
+ H H16 1 0.08355750 0.55874661 0.71662806 1 0 0.088896 0 0.95312 0 0 0.096637 0 1.01661 0 0 0.098158 0 1.015301 0 0.144074 0 0.121971 0.095438 0 1.017706 0
66
+ H H17 1 0.51761493 0.15824212 0.44154487 1 0 0.090471 0 0.94764 0 0 0.09919 0 1.009351 0 0 0.100757 0 1.007981 0 0.137537 0 0.123614 0.097991 0 1.010452 0
67
+ H H18 1 0.47583631 0.55871076 0.84215891 1 0 0.089074 0 0.953065 0 0 0.096646 0 1.016752 0 0 0.09805 0 1.015579 0 0.105604 0 0.122246 0.09555 0 1.017725 0
68
+ H H19 1 0.64084168 0.15834738 0.71676127 1 0 0.09066 0 0.948135 0 0 0.098915 0 1.010299 0 0 0.100381 0 1.009035 0 0.14007 0 0.124302 0.097773 0 1.011346 0
69
+ H H20 1 0.91968948 0.28345064 0.44254191 1 0 0.089562 0 0.94952 0 0 0.096791 0 1.013779 0 0 0.098407 0 1.012271 0 0.127069 0 0.122443 0.095542 0 1.015006 0
70
+ H H21 1 0.70393765 0.88429929 0.16557126 1 0 0.119017 0 0.939082 0 0 0.127175 0 0.99772 0 0 0.130593 0 0.996055 0 0.121332 0 0.115011 0.124744 0 0.999109 0
71
+ H H22 1 0.81742498 0.27978787 0.11600256 1 0 0.118304 0 0.939623 0 0 0.126109 0 0.998839 0 0 0.129554 0 0.997137 0 0.120381 0 0.114563 0.123663 0 1.000241 0
72
+ H H23 1 0.54092775 0.83555514 0.72021741 1 0 0.118061 0 0.939714 0 0 0.126149 0 0.998483 0 0 0.129426 0 0.996996 0 0.114491 0 0.114348 0.12382 0 0.999753 0
73
+ H H24 1 0.46218392 0.27987711 0.16376730 1 0 0.118742 0 0.938665 0 0 0.12631 0 0.998122 0 0 0.129687 0 0.9965 0 0.124104 0 0.115097 0.123927 0 0.999458 0
74
+ H H25 1 0.29453335 0.83542471 0.11524705 1 0 0.118941 0 0.938703 0 0 0.127088 0 0.997332 0 0 0.130388 0 0.99581 0 0.135348 0 0.115264 0.124749 0 0.998594 0
75
+ H H26 1 0.18055640 0.88436794 0.71884705 1 0 0.119072 0 0.937928 0 0 0.126826 0 0.99708 0 0 0.130283 0 0.995369 0 0.115604 0 0.114458 0.124369 0 0.998481 0
76
+ H H27 1 0.29605513 0.11570072 0.83442254 1 0 0.119025 0 0.93897 0 0 0.127146 0 0.997649 0 0 0.130563 0 0.995985 0 0.121351 0 0.114996 0.124712 0 0.999041 0
77
+ H H28 1 0.18256699 0.72021291 0.88400637 1 0 0.118329 0 0.939411 0 0 0.126066 0 0.998712 0 0 0.129509 0 0.997012 0 0.120251 0 0.114536 0.12362 0 1.000113 0
78
+ H H29 1 0.45908598 0.16444869 0.27978309 1 0 0.118058 0 0.939673 0 0 0.126117 0 0.998473 0 0 0.129394 0 0.996985 0 0.114474 0 0.114311 0.123789 0 0.999741 0
79
+ H H30 1 0.53781014 0.72011833 0.83622721 1 0 0.118698 0 0.938652 0 0 0.126286 0 0.998091 0 0 0.129661 0 0.996469 0 0.124021 0 0.115071 0.123902 0 0.999427 0
80
+ H H31 1 0.70546333 0.16457836 0.88474984 1 0 0.118949 0 0.938751 0 0 0.127106 0 0.997369 0 0 0.130408 0 0.995849 0 0.135316 0 0.115253 0.124768 0 0.99863 0
81
+ H H32 1 0.81944405 0.11562597 0.28115400 1 0 0.119167 0 0.937762 0 0 0.126886 0 0.996959 0 0 0.130352 0 0.995252 0 0.115773 0 0.114458 0.124426 0 0.998365 0
82
+ C C33 1 0.62666192 0.81589577 0.00089468 1 0 0.027498 0 3.748218 0 0 0.036169 0 3.985985 0 0 0.035918 0 4.007456 0 -0.032298 0 0.009074 0.037082 0 3.970879 0
83
+ C C34 1 0.81111003 0.18412637 0.18498807 1 0 0.027375 0 3.75003 0 0 0.035511 0 3.988531 0 0 0.035402 0 4.009971 0 0.016369 0 0.006072 0.036234 0 3.973601 0
84
+ C C35 1 0.62831600 0.00003738 0.81624870 1 0 0.028151 0 3.743956 0 0 0.035308 0 3.984578 0 0 0.034961 0 4.00599 0 -0.022829 0 0.006222 0.036247 0 3.96953 0
85
+ C C36 1 0.37333090 0.18410196 0.99910135 1 0 0.027488 0 3.748116 0 0 0.036176 0 3.985849 0 0 0.035924 0 4.007323 0 -0.03167 0 0.009056 0.037089 0 3.970739 0
86
+ C C37 1 0.37168779 0.99996798 0.18375067 1 0 0.02803 0 3.743944 0 0 0.035194 0 3.984592 0 0 0.034826 0 4.006029 0 -0.024326 0 0.006148 0.03613 0 3.969543 0
87
+ C C38 1 0.18888275 0.81587365 0.81501091 1 0 0.027432 0 3.74996 0 0 0.035502 0 3.98857 0 0 0.035396 0 4.010013 0 0.016467 0 0.006144 0.036225 0 3.973639 0
88
+ C C39 1 0.61724223 0.72062633 0.08944117 1 0 0.122172 0 3.647786 0 0 0.094148 0 3.89455 0 0 0.102451 0 3.910176 0 0.461394 0 0.053566 0.088687 0 3.88421 0
89
+ C C40 1 0.89464618 0.36769363 0.27971124 1 0 0.122435 0 3.648738 0 0 0.095084 0 3.894152 0 0 0.103232 0 3.909969 0 0.393084 0 0.053654 0.089585 0 3.883803 0
90
+ C C41 1 0.53234829 0.91147108 0.63224190 1 0 0.120219 0 3.650769 0 0 0.092016 0 3.896831 0 0 0.100139 0 3.912508 0 0.448163 0 0.052548 0.086614 0 3.886408 0
91
+ C C42 1 0.47266717 0.36774778 0.08794559 1 0 0.121841 0 3.650544 0 0 0.094195 0 3.896411 0 0 0.102493 0 3.912247 0 0.450185 0 0.052742 0.088763 0 3.885933 0
92
+ C C43 1 0.37900304 0.91134294 0.27917024 1 0 0.120942 0 3.650889 0 0 0.093097 0 3.897324 0 0 0.101351 0 3.912865 0 0.436145 0 0.052179 0.087585 0 3.887006 0
93
+ C C44 1 0.10374404 0.72064692 0.63126321 1 0 0.12152 0 3.649314 0 0 0.094505 0 3.895258 0 0 0.102683 0 3.910988 0 0.462894 0 0.05361 0.088965 0 3.884961 0
94
+ C C45 1 0.38275326 0.27937674 0.91055559 1 0 0.122102 0 3.647925 0 0 0.094012 0 3.89468 0 0 0.102352 0 3.910327 0 0.461316 0 0.053568 0.088544 0 3.884346 0
95
+ C C46 1 0.10534593 0.63230029 0.72029208 1 0 0.122333 0 3.649116 0 0 0.094992 0 3.89445 0 0 0.103143 0 3.910269 0 0.385707 0 0.053596 0.089492 0 3.884099 0
96
+ C C47 1 0.46766311 0.08853046 0.36775667 1 0 0.120283 0 3.650776 0 0 0.092088 0 3.896883 0 0 0.100197 0 3.91255 0 0.448058 0 0.052544 0.086687 0 3.886458 0
97
+ C C48 1 0.52732999 0.63225147 0.91205097 1 0 0.121805 0 3.65059 0 0 0.094186 0 3.896514 0 0 0.102449 0 3.912322 0 0.450104 0 0.052724 0.088754 0 3.886037 0
98
+ C C49 1 0.62100122 0.08865860 0.72082945 1 0 0.12089 0 3.650846 0 0 0.092994 0 3.897282 0 0 0.101247 0 3.912825 0 0.43618 0 0.052103 0.087483 0 3.886963 0
99
+ C C50 1 0.89625912 0.27935004 0.36874338 1 0 0.121703 0 3.649598 0 0 0.094639 0 3.89552 0 0 0.102816 0 3.911251 0 0.463107 0 0.053653 0.0891 0 3.885223 0
100
+ C C51 1 0.65434348 0.81363114 0.09249380 1 0 -0.129876 0 3.70884 0 0 -0.150509 0 3.95708 0 0 -0.156306 0 3.976695 0 -0.007922 0 -0.074496 -0.146895 0 3.943832 0
101
+ C C52 1 0.83947390 0.27765824 0.18684835 1 0 -0.128442 0 3.709697 0 0 -0.148463 0 3.957611 0 0 -0.154447 0 3.977408 0 0.013415 0 -0.072926 -0.144762 0 3.944345 0
102
+ C C53 1 0.56506890 0.90851539 0.72243067 1 0 -0.126981 0 3.707774 0 0 -0.146458 0 3.955583 0 0 -0.152346 0 3.975553 0 -0.044599 0 -0.070869 -0.142768 0 3.942045 0
103
+ C C54 1 0.43814159 0.27772231 0.09077000 1 0 -0.129016 0 3.709445 0 0 -0.148963 0 3.957482 0 0 -0.154889 0 3.97729 0 -0.002445 0 -0.074096 -0.145262 0 3.944047 0
104
+ C C55 1 0.34335583 0.90841699 0.18603843 1 0 -0.130605 0 3.70851 0 0 -0.15025 0 3.956705 0 0 -0.156076 0 3.976504 0 -0.015311 0 -0.073797 -0.146606 0 3.943311 0
105
+ C C56 1 0.15933020 0.81367004 0.72121969 1 0 -0.130607 0 3.707424 0 0 -0.150688 0 3.955468 0 0 -0.156598 0 3.975151 0 -0.047512 0 -0.07324 -0.147032 0 3.942277 0
106
+ C C57 1 0.34565240 0.18637269 0.90750270 1 0 -0.129852 0 3.708656 0 0 -0.150441 0 3.956895 0 0 -0.156237 0 3.976506 0 -0.008057 0 -0.074509 -0.146824 0 3.943645 0
107
+ C C58 1 0.16051502 0.72233644 0.81315041 1 0 -0.128474 0 3.709492 0 0 -0.148432 0 3.957442 0 0 -0.154419 0 3.977242 0 0.021216 0 -0.072944 -0.14473 0 3.944174 0
108
+ C C59 1 0.43494164 0.09148921 0.27756915 1 0 -0.127015 0 3.707898 0 0 -0.146452 0 3.955701 0 0 -0.152333 0 3.97568 0 -0.042298 0 -0.070831 -0.142762 0 3.942163 0
109
+ C C60 1 0.56185480 0.72227542 0.90922580 1 0 -0.129018 0 3.7096 0 0 -0.148968 0 3.957616 0 0 -0.154894 0 3.97743 0 -0.002034 0 -0.074143 -0.145267 0 3.94418 0
110
+ C C61 1 0.65664838 0.09158684 0.81396355 1 0 -0.130695 0 3.708621 0 0 -0.15036 0 3.956845 0 0 -0.156197 0 3.976642 0 -0.014338 0 -0.073801 -0.146718 0 3.943451 0
111
+ C C62 1 0.84067011 0.18633074 0.27878373 1 0 -0.130702 0 3.707266 0 0 -0.150776 0 3.955294 0 0 -0.1567 0 3.97499 0 -0.047933 0 -0.073214 -0.147117 0 3.942104 0
112
+ C C63 1 0.66271589 0.91323840 0.00080752 1 0 0.405609 0 3.760955 0 0 0.387911 0 4.023614 0 0 0.407598 0 4.030092 0 1.120294 0 0.254707 0.374375 0 4.019527 0
113
+ C C64 1 0.74978292 0.08673264 0.08755142 1 0 0.406253 0 3.76221 0 0 0.388175 0 4.025534 0 0 0.407912 0 4.031765 0 1.072106 0 0.256421 0.37453 0 4.021651 0
114
+ C C65 1 0.66313901 0.00000992 0.91383290 1 0 0.406549 0 3.758145 0 0 0.387694 0 4.023439 0 0 0.407697 0 4.029481 0 1.117852 0 0.255187 0.374006 0 4.019526 0
115
+ C C66 1 0.33727417 0.08675857 0.99918721 1 0 0.405549 0 3.761148 0 0 0.387859 0 4.023753 0 0 0.407546 0 4.030233 0 1.120506 0 0.254701 0.37433 0 4.019654 0
116
+ C C67 1 0.33685844 0.99999468 0.08616540 1 0 0.406454 0 3.758158 0 0 0.387532 0 4.023513 0 0 0.40754 0 4.02956 0 1.117784 0 0.255188 0.373848 0 4.0196 0
117
+ C C68 1 0.25020748 0.91326738 0.91244858 1 0 0.406386 0 3.761977 0 0 0.388283 0 4.025372 0 0 0.408007 0 4.031622 0 1.071701 0 0.256472 0.374639 0 4.02149 0
118
+ C C69 1 0.17922881 0.41586648 0.82234770 1 0 -0.094579 0 3.418305 0 0 -0.069073 0 3.767166 0 0 -0.067373 0 3.774093 0 0.744371 0 -0.041027 -0.070078 0 3.762478 0
119
+ C C70 1 0.77278656 0.41432951 0.58953589 1 0 -0.095861 0 3.409082 0 0 -0.068801 0 3.756242 0 0 -0.066892 0 3.762573 0 0.748174 0 -0.040832 -0.069777 0 3.751728 0
120
+ C C71 1 0.35804277 0.17587636 0.59131209 1 0 -0.0931 0 3.416266 0 0 -0.067676 0 3.76443 0 0 -0.066188 0 3.771553 0 0.763412 0 -0.038911 -0.068421 0 3.759344 0
121
+ C C72 1 0.64143801 0.41414874 0.82476597 1 0 -0.092727 0 3.408509 0 0 -0.065234 0 3.755189 0 0 -0.063811 0 3.761966 0 0.762375 0 -0.037151 -0.066005 0 3.75046 0
122
+ C C73 1 0.81769737 0.17603196 0.58464673 1 0 -0.094566 0 3.416752 0 0 -0.06917 0 3.764985 0 0 -0.067725 0 3.772201 0 0.756052 0 -0.039875 -0.070005 0 3.760096 0
123
+ C C74 1 0.23651317 0.41571545 0.59329066 1 0 -0.094142 0 3.420024 0 0 -0.068538 0 3.768886 0 0 -0.066344 0 3.775303 0 0.750136 0 -0.03926 -0.069649 0 3.764222 0
124
+ C C75 1 0.82077031 0.58413430 0.17765300 1 0 -0.094519 0 3.418168 0 0 -0.069 0 3.767014 0 0 -0.067299 0 3.77394 0 0.743802 0 -0.040996 -0.07001 0 3.762332 0
125
+ C C76 1 0.22721170 0.58567432 0.41047382 1 0 -0.095988 0 3.409163 0 0 -0.068923 0 3.756306 0 0 -0.067018 0 3.762641 0 0.748311 0 -0.040902 -0.069896 0 3.751788 0
126
+ C C77 1 0.64196858 0.82412747 0.40869073 1 0 -0.093113 0 3.416414 0 0 -0.067688 0 3.764573 0 0 -0.0662 0 3.771691 0 0.764 0 -0.038889 -0.068433 0 3.759488 0
127
+ C C78 1 0.35855876 0.58584975 0.17523668 1 0 -0.092683 0 3.408561 0 0 -0.065172 0 3.755191 0 0 -0.063749 0 3.761973 0 0.762626 0 -0.037115 -0.065941 0 3.750461 0
128
+ C C79 1 0.18231574 0.82396348 0.41535322 1 0 -0.094488 0 3.416696 0 0 -0.069082 0 3.764918 0 0 -0.067638 0 3.772136 0 0.756098 0 -0.03984 -0.069916 0 3.760024 0
129
+ C C80 1 0.76348875 0.58428381 0.40671098 1 0 -0.094137 0 3.420154 0 0 -0.068525 0 3.769004 0 0 -0.066332 0 3.775423 0 0.750228 0 -0.039253 -0.069635 0 3.764339 0
130
+ N N81 1 0.55426405 0.63043992 0.00067990 1 0 -0.185702 0 3.311506 0 0 -0.135673 0 3.572059 0 0 -0.152818 0 3.589498 0 -1.15664 0 -0.316355 -0.125157 0 3.559506 0
131
+ N N82 1 0.92343050 0.36947772 0.37011623 1 0 -0.183927 0 3.31467 0 0 -0.134529 0 3.575348 0 0 -0.15168 0 3.59262 0 -1.147615 0 -0.316053 -0.123894 0 3.562811 0
132
+ N N83 1 0.55881572 0.00006941 0.63046797 1 0 -0.183715 0 3.311771 0 0 -0.134038 0 3.572715 0 0 -0.150809 0 3.589827 0 -1.140956 0 -0.315328 -0.12357 0 3.560207 0
133
+ N N84 1 0.44573115 0.36955781 0.99931770 1 0 -0.185822 0 3.311695 0 0 -0.135648 0 3.572111 0 0 -0.152912 0 3.589674 0 -1.156808 0 -0.316401 -0.125129 0 3.559557 0
134
+ N N85 1 0.44119054 0.99993137 0.36952838 1 0 -0.183681 0 3.311699 0 0 -0.134095 0 3.572755 0 0 -0.150867 0 3.589872 0 -1.140801 0 -0.315362 -0.123626 0 3.560247 0
135
+ N N86 1 0.07656752 0.63051848 0.62989137 1 0 -0.183777 0 3.314705 0 0 -0.134379 0 3.575311 0 0 -0.151532 0 3.592584 0 -1.147718 0 -0.316002 -0.123742 0 3.562772 0
136
+ N N87 1 0.29654633 0.45415701 0.89583634 1 0 -0.301249 0 3.400944 0 0 -0.275056 0 3.684033 0 0 -0.290806 0 3.70642 0 -1.301613 0 -0.38783 -0.265497 0 3.667146 0
137
+ N N88 1 0.84779488 0.44465074 0.54807662 1 0 -0.296113 0 3.388724 0 0 -0.269518 0 3.669744 0 0 -0.285461 0 3.691913 0 -1.301775 0 -0.381701 -0.259853 0 3.652958 0
138
+ N N89 1 0.40178003 0.10325782 0.55640922 1 0 -0.302101 0 3.403954 0 0 -0.275988 0 3.687281 0 0 -0.291708 0 3.709977 0 -1.316205 0 -0.388085 -0.266418 0 3.670123 0
139
+ N N90 1 0.59684846 0.44452793 0.89657343 1 0 -0.300042 0 3.388253 0 0 -0.273942 0 3.669743 0 0 -0.289701 0 3.692187 0 -1.315162 0 -0.385059 -0.264329 0 3.652817 0
140
+ N N91 1 0.70133105 0.10342182 0.54690631 1 0 -0.300613 0 3.403735 0 0 -0.274498 0 3.686913 0 0 -0.290196 0 3.709583 0 -1.311489 0 -0.387993 -0.264994 0 3.669881 0
141
+ N N92 1 0.15752145 0.45405099 0.55812464 1 0 -0.301703 0 3.406267 0 0 -0.275561 0 3.689867 0 0 -0.291438 0 3.7119 0 -1.30624 0 -0.389889 -0.26594 0 3.673072 0
142
+ N N93 1 0.70344764 0.54584301 0.10416277 1 0 -0.301317 0 3.40077 0 0 -0.275136 0 3.683873 0 0 -0.290883 0 3.70626 0 -1.301185 0 -0.387874 -0.265574 0 3.666985 0
143
+ N N94 1 0.15220305 0.55535004 0.45192912 1 0 -0.296027 0 3.388849 0 0 -0.269434 0 3.669858 0 0 -0.285373 0 3.692026 0 -1.301834 0 -0.381625 -0.25977 0 3.653071 0
144
+ N N95 1 0.59823018 0.89674372 0.44359116 1 0 -0.302081 0 3.404066 0 0 -0.275966 0 3.687381 0 0 -0.29168 0 3.710071 0 -1.316707 0 -0.388122 -0.266395 0 3.670223 0
145
+ N N96 1 0.40314784 0.55547437 0.10343085 1 0 -0.300037 0 3.388394 0 0 -0.273944 0 3.669876 0 0 -0.289703 0 3.692319 0 -1.315485 0 -0.385064 -0.264331 0 3.652951 0
146
+ N N97 1 0.29867807 0.89657515 0.45309257 1 0 -0.300731 0 3.403682 0 0 -0.274623 0 3.686869 0 0 -0.290317 0 3.709535 0 -1.3115 0 -0.388062 -0.265117 0 3.669834 0
147
+ N N98 1 0.84247414 0.54594751 0.44187787 1 0 -0.301668 0 3.406337 0 0 -0.275524 0 3.689905 0 0 -0.291401 0 3.711938 0 -1.306319 0 -0.389873 -0.265902 0 3.673109 0
148
+ N N99 1 0.63130985 0.90911873 0.90979133 1 0 -0.448286 0 2.959109 0 0 -0.416836 0 3.216886 0 0 -0.431396 0 3.222967 0 -1.196473 0 -0.30619 -0.407857 0 3.21363 0
149
+ N N100 1 0.72242710 0.00001068 0.09179806 1 0 -0.447247 0 2.957511 0 0 -0.416448 0 3.215499 0 0 -0.430812 0 3.221349 0 -1.18958 0 -0.306311 -0.407485 0 3.212398 0
150
+ N N101 1 0.72265890 0.09093392 0.00071167 1 0 -0.448811 0 2.958717 0 0 -0.417372 0 3.216858 0 0 -0.4319 0 3.222691 0 -1.211785 0 -0.305819 -0.408287 0 3.213718 0
151
+ N N102 1 0.27756173 0.99998858 0.90819819 1 0 -0.447183 0 2.957412 0 0 -0.41638 0 3.215403 0 0 -0.430738 0 3.221255 0 -1.189877 0 -0.306271 -0.407419 0 3.212298 0
152
+ N N103 1 0.36868450 0.09088205 0.09020428 1 0 -0.448187 0 2.959262 0 0 -0.416694 0 3.217024 0 0 -0.431254 0 3.223104 0 -1.196396 0 -0.306186 -0.407721 0 3.213767 0
153
+ N N104 1 0.27733464 0.90906763 0.99928807 1 0 -0.448866 0 2.958659 0 0 -0.417375 0 3.216803 0 0 -0.431901 0 3.222638 0 -1.211656 0 -0.305835 -0.408293 0 3.213664 0
qmof_database/relaxed_structures/qmof-38415c5.cif ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_DyH21C36(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.77709590
5
+ _cell_length_b 12.09746548
6
+ _cell_length_c 12.33646520
7
+ _cell_angle_alpha 94.38277342
8
+ _cell_angle_beta 106.55058842
9
+ _cell_angle_gamma 100.75506069
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural DyH21C36(NO4)2
12
+ _chemical_formula_sum 'Dy2 H42 C72 N4 O16'
13
+ _cell_volume 1500.24739286
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 0.08882626 0.30893562 0.49980984 1 2.130338 0 1.55102 1.908922 0 2.321492 0
35
+ Dy Dy1 1 0.91117378 0.69106427 0.50018955 1 2.130343 0 1.551029 1.908956 0 2.321431 0
36
+ H H2 1 0.27498132 0.57318856 0.52023723 1 0.115069 0 0.125233 0.09415 0 0.998792 0
37
+ H H3 1 0.72502045 0.42681048 0.47976090 1 0.115049 0 0.125225 0.094138 0 0.998791 0
38
+ H H4 1 0.50995620 0.68626909 0.59030884 1 0.104446 0 0.110352 0.119448 0 1.004628 0
39
+ H H5 1 0.49004503 0.31373165 0.40969172 1 0.104451 0 0.110366 0.119457 0 1.004631 0
40
+ H H6 1 0.68777634 0.59781690 0.70026602 1 0.135633 0 0.114567 0.123661 0 1.007189 0
41
+ H H7 1 0.31222705 0.40218467 0.29973272 1 0.135689 0 0.114564 0.123576 0 1.007229 0
42
+ H H8 1 0.10715913 0.06412463 0.61126399 1 0.154228 0 0.126379 0.100928 0 1.002551 0
43
+ H H9 1 0.89284277 0.93587865 0.38873692 1 0.154167 0 0.126391 0.101008 0 1.002443 0
44
+ H H10 1 0.26740197 0.95926861 0.72422283 1 0.142359 0 0.110524 0.121711 0 1.018688 0
45
+ H H11 1 0.73259971 0.04073382 0.27577715 1 0.142337 0 0.110535 0.121734 0 1.018689 0
46
+ H H12 1 0.50655755 0.05442775 0.80232034 1 0.115342 0 0.11566 0.122566 0 0.977889 0
47
+ H H13 1 0.49344412 0.94557468 0.19768127 1 0.1152 0 0.115666 0.122496 0 0.977904 0
48
+ H H14 1 0.68638439 0.22883111 0.82329383 1 0.075265 0 0.107389 0.1108 0 0.991832 0
49
+ H H15 1 0.31361684 0.77116963 0.17670592 1 0.075275 0 0.107404 0.110816 0 0.991798 0
50
+ H H16 1 0.75116454 0.42761050 0.78915869 1 0.138045 0 0.102057 0.105565 0 1.041396 0
51
+ H H17 1 0.24883604 0.57238768 0.21083827 1 0.138017 0 0.102045 0.105492 0 1.041407 0
52
+ H H18 1 0.27462033 0.20780895 0.19178572 1 0.075242 0 0.106717 0.110969 0 1.01272 0
53
+ H H19 1 0.72537919 0.79219264 0.80821610 1 0.075275 0 0.106677 0.110942 0 1.012655 0
54
+ H H20 1 0.88339666 0.02764942 0.17226881 1 0.095482 0 0.106677 0.113603 0 1.025785 0
55
+ H H21 1 0.11660019 0.97235304 0.82772997 1 0.09556 0 0.10669 0.113629 0 1.025803 0
56
+ H H22 1 0.74787800 0.89211111 0.99864997 1 0.085721 0 0.101732 0.103424 0 1.032097 0
57
+ H H23 1 0.25212249 0.10789048 0.00135290 1 0.085831 0 0.101744 0.103435 0 1.032117 0
58
+ H H24 1 0.02682753 0.30487132 0.77577268 1 0.088559 0 0.107361 0.114515 0 1.025609 0
59
+ H H25 1 0.97317436 0.69513196 0.22422743 1 0.08854 0 0.107347 0.11452 0 1.02557 0
60
+ H H26 1 0.98430082 0.64874896 0.83696037 1 0.119389 0 0.107336 0.112478 0 1.017179 0
61
+ H H27 1 0.01569462 0.35125180 0.16303551 1 0.11939 0 0.107347 0.112553 0 1.017174 0
62
+ H H28 1 0.97560176 0.72528934 0.02701893 1 0.085399 0 0.098936 0.101221 0 1.023049 0
63
+ H H29 1 0.02439389 0.27471227 0.97298030 1 0.08547 0 0.098946 0.101252 0 1.022995 0
64
+ H H30 1 0.60066371 0.17560216 0.39494164 1 0.079995 0 0.103799 0.104372 0 1.045699 0
65
+ H H31 1 0.39933708 0.82439688 0.60506111 1 0.079951 0 0.103816 0.104428 0 1.045647 0
66
+ H H32 1 0.83928218 0.04690559 0.67865659 1 0.11832 0 0.102386 0.107996 0 1.020984 0
67
+ H H33 1 0.16071742 0.95309260 0.32134338 1 0.118313 0 0.10241 0.108005 0 1.020948 0
68
+ H H34 1 0.64010906 0.90620197 0.68302558 1 0.051316 0 0.100713 0.102994 0 1.035159 0
69
+ H H35 1 0.35989002 0.09379792 0.31697519 1 0.051318 0 0.100715 0.102996 0 1.035193 0
70
+ H H36 1 0.41966251 0.19749776 0.99996184 1 0.058299 0 0.100264 0.098082 0 1.037935 0
71
+ H H37 1 0.58034148 0.80249871 0.00003909 1 0.058372 0 0.100265 0.098077 0 1.037962 0
72
+ H H38 1 0.71546855 0.49110892 0.18625865 1 0.132763 0 0.108772 0.118474 0 1.028145 0
73
+ H H39 1 0.28452867 0.50888758 0.81374383 1 0.132763 0 0.108754 0.118473 0 1.028055 0
74
+ H H40 1 0.70255711 0.68105630 0.12793349 1 0.084622 0 0.104405 0.108578 0 1.003204 0
75
+ H H41 1 0.29744548 0.31893848 0.87206696 1 0.084611 0 0.104426 0.108637 0 1.003197 0
76
+ H H42 1 0.77775357 0.27691489 0.32391351 1 0.661861 0 0.315241 0.376671 0 0.954971 0
77
+ H H43 1 0.22224687 0.72307904 0.67608553 1 0.661893 0 0.31525 0.37666 0 0.954874 0
78
+ C C44 1 0.35510243 0.53588777 0.56778360 1 0.500237 0 0.065006 0.125753 0 3.944457 0
79
+ C C45 1 0.64489955 0.46411211 0.43221627 1 0.500315 0 0.064961 0.125671 0 3.944442 0
80
+ C C46 1 0.48634638 0.59970739 0.60885094 1 -0.00296 0 -0.082223 -0.125844 0 3.957801 0
81
+ C C47 1 0.51365410 0.40029419 0.39115193 1 -0.003038 0 -0.082196 -0.125812 0 3.957726 0
82
+ C C48 1 0.58498221 0.55042482 0.67031614 1 -0.045444 0 -0.055573 -0.059827 0 3.891402 0
83
+ C C49 1 0.41502097 0.44957591 0.32968167 1 -0.045444 0 -0.05561 -0.059762 0 3.891413 0
84
+ C C50 1 0.55185435 0.43728473 0.69149795 1 -0.030869 0 0.000818 0.046071 0 3.996879 0
85
+ C C51 1 0.44814763 0.56271515 0.30850030 1 -0.030907 0 0.000849 0.046145 0 3.996905 0
86
+ C C52 1 0.41698378 0.37860110 0.64557076 1 0.463452 0 0.122473 0.130733 0 3.978957 0
87
+ C C53 1 0.58301649 0.62139964 0.35443037 1 0.463465 0 0.122463 0.13066 0 3.978817 0
88
+ C C54 1 0.37915583 0.26315958 0.66586692 1 0.481911 0 0.12161 0.134078 0 3.976803 0
89
+ C C55 1 0.62084369 0.73684202 0.33413328 1 0.481896 0 0.121632 0.134136 0 3.976899 0
90
+ C C56 1 0.21238371 0.10388398 0.64540627 1 0.478799 0 0.065662 0.131239 0 3.92399 0
91
+ C C57 1 0.78761774 0.89611761 0.35459522 1 0.478617 0 0.065619 0.131123 0 3.923952 0
92
+ C C58 1 0.30236925 0.04567594 0.71004621 1 -0.092949 0 -0.081204 -0.126929 0 3.966289 0
93
+ C C59 1 0.69763242 0.95432650 0.28995621 1 -0.092714 0 -0.081242 -0.126973 0 3.966233 0
94
+ C C60 1 0.43495489 0.09860906 0.75278084 1 0.006036 0 -0.056041 -0.061111 0 3.907723 0
95
+ C C61 1 0.56504559 0.90139253 0.24722122 1 0.005817 0 -0.056003 -0.060971 0 3.907525 0
96
+ C C62 1 0.47723987 0.21021668 0.73131228 1 -0.009522 0 0.001109 0.042278 0 4.004432 0
97
+ C C63 1 0.52276114 0.78978321 0.26868897 1 -0.009148 0 0.001082 0.042181 0 4.004615 0
98
+ C C64 1 0.61244301 0.27139967 0.77441301 1 -0.013651 0 -0.081501 -0.113784 0 3.985639 0
99
+ C C65 1 0.38755801 0.72860022 0.22558500 1 -0.013639 0 -0.081511 -0.113773 0 3.985509 0
100
+ C C66 1 0.64832954 0.38090298 0.75562718 1 -0.098445 0 -0.083533 -0.113312 0 3.963245 0
101
+ C C67 1 0.35167297 0.61909520 0.24437108 1 -0.098373 0 -0.083523 -0.113246 0 3.96311 0
102
+ C C68 1 0.09449471 0.17756567 0.31019508 1 1.519305 0 0.185362 0.558011 0 4.244225 0
103
+ C C69 1 0.90550385 0.82243592 0.68980568 1 1.51931 0 0.185351 0.558006 0 4.244226 0
104
+ C C70 1 0.07967204 0.12162400 0.19362361 1 -0.005982 0 -0.016197 -0.028006 0 3.982589 0
105
+ C C71 1 0.92032889 0.87837928 0.80637706 1 -0.005343 0 -0.016246 -0.028104 0 3.982692 0
106
+ C C72 1 0.18436640 0.14579581 0.14452364 1 -0.019611 0 -0.083739 -0.101822 0 3.989362 0
107
+ C C73 1 0.81563528 0.85420662 0.85547554 1 -0.020224 0 -0.083691 -0.101729 0 3.989255 0
108
+ C C74 1 0.96302335 0.04489855 0.13370294 1 -0.044939 0 -0.074912 -0.131344 0 3.907477 0
109
+ C C75 1 0.03697653 0.95510815 0.86629935 1 -0.045338 0 -0.074819 -0.131257 0 3.907536 0
110
+ C C76 1 0.94656187 0.98850805 0.02424436 1 -0.021363 0 -0.005959 0.071741 0 4.015929 0
111
+ C C77 1 0.05343445 0.01149610 0.97575603 1 -0.079389 0 -0.006009 0.071769 0 4.015904 0
112
+ C C78 1 0.82846858 0.90896810 0.96128563 1 -0.052323 0 -0.085759 -0.126889 0 3.980838 0
113
+ C C79 1 0.17153094 0.09103349 0.03871538 1 -0.051501 0 -0.085781 -0.126898 0 3.980866 0
114
+ C C80 1 0.00820407 0.49636313 0.67768560 1 1.613726 0 0.245742 0.679556 0 4.127986 0
115
+ C C81 1 0.99179457 0.50363506 0.32231331 1 1.613619 0 0.245776 0.679649 0 4.12805 0
116
+ C C82 1 0.00634327 0.47956752 0.79600780 1 -0.035536 0 -0.014631 -0.044665 0 3.978157 0
117
+ C C83 1 0.99365573 0.52043578 0.20399158 1 -0.035504 0 -0.014551 -0.044509 0 3.978082 0
118
+ C C84 1 0.01850789 0.37314555 0.83454270 1 -0.07706 0 -0.086483 -0.10491 0 3.978741 0
119
+ C C85 1 0.98149423 0.62685858 0.16545672 1 -0.077017 0 -0.086483 -0.104916 0 3.978702 0
120
+ C C86 1 0.99375445 0.56765572 0.86772542 1 -0.078801 0 -0.075844 -0.13466 0 3.926218 0
121
+ C C87 1 0.00624239 0.43234673 0.13227174 1 -0.078747 0 -0.075901 -0.134844 0 3.926267 0
122
+ C C88 1 0.99448784 0.55398638 0.98070723 1 0.018251 0 -0.004676 0.07304 0 4.004633 0
123
+ C C89 1 0.00550849 0.44601778 0.01928912 1 -0.031299 0 -0.004687 0.072997 0 4.004502 0
124
+ C C90 1 0.98359152 0.64342099 0.05678434 1 -0.022882 0 -0.086944 -0.122977 0 3.972286 0
125
+ C C91 1 0.01640458 0.35658231 0.94321351 1 -0.022761 0 -0.086973 -0.122987 0 3.972085 0
126
+ C C92 1 0.85222342 0.19573194 0.52930800 1 1.528363 0 0.202556 0.588797 0 4.178977 0
127
+ C C93 1 0.14777759 0.80426794 0.47069245 1 1.528638 0 0.202552 0.588831 0 4.17895 0
128
+ C C94 1 0.73036223 0.12035032 0.53699436 1 -0.069351 0 -0.018012 -0.033224 0 3.99101 0
129
+ C C95 1 0.26963856 0.87964872 0.46300596 1 -0.06963 0 -0.018026 -0.033233 0 3.991007 0
130
+ C C96 1 0.60819872 0.11915407 0.46005062 1 0.014501 0 -0.076199 -0.133859 0 3.930145 0
131
+ C C97 1 0.39180110 0.88084497 0.53995108 1 0.014484 0 -0.076196 -0.133888 0 3.930242 0
132
+ C C98 1 0.49387557 0.03962984 0.45942170 1 -0.008089 0 -0.003937 0.074473 0 3.995054 0
133
+ C C99 1 0.50612254 0.96037006 0.54057882 1 -0.067712 0 -0.003919 0.074482 0 3.995142 0
134
+ C C100 1 0.74181340 0.04355112 0.61898602 1 -0.086012 0 -0.085238 -0.094296 0 3.966205 0
135
+ C C101 1 0.25818545 0.95644792 0.38101463 1 -0.085464 0 -0.08526 -0.094268 0 3.966117 0
136
+ C C102 1 0.63200916 0.96568803 0.62070178 1 0.037091 0 -0.084011 -0.117154 0 3.961429 0
137
+ C C103 1 0.36798992 0.03431186 0.37929980 1 0.036571 0 -0.084045 -0.117218 0 3.961412 0
138
+ C C104 1 0.63160072 0.26423350 0.18321095 1 1.542608 0 0.225347 0.571447 0 4.151198 0
139
+ C C105 1 0.36839681 0.73576045 0.81678980 1 1.542429 0 0.225415 0.571525 0 4.150912 0
140
+ C C106 1 0.57303019 0.33803491 0.10083984 1 0.032826 0 -0.021744 -0.045366 0 4.011511 0
141
+ C C107 1 0.42696659 0.66195989 0.89916241 1 -0.041788 0 -0.021848 -0.045499 0 4.01145 0
142
+ C C108 1 0.45517622 0.28913695 0.01091654 1 -0.029555 0 -0.089317 -0.105521 0 4.015493 0
143
+ C C109 1 0.54482391 0.71085954 0.98908342 1 -0.029488 0 -0.089297 -0.105461 0 4.015327 0
144
+ C C110 1 0.62540447 0.45381772 0.11655812 1 -0.12985 0 -0.075135 -0.128314 0 3.905819 0
145
+ C C111 1 0.37459402 0.54617622 0.88344449 1 -0.055067 0 -0.075071 -0.128223 0 3.905542 0
146
+ C C112 1 0.56058657 0.52474740 0.04466763 1 0.064947 0 -0.002439 0.078319 0 3.982115 0
147
+ C C113 1 0.43941192 0.47524654 0.95533579 1 0.013531 0 -0.002375 0.078243 0 3.982065 0
148
+ C C114 1 0.61081245 0.64401527 0.05961626 1 -0.096746 0 -0.086074 -0.123383 0 3.980593 0
149
+ C C115 1 0.38918529 0.35597953 0.94038623 1 -0.096576 0 -0.086128 -0.123414 0 3.980706 0
150
+ N N116 1 0.24884116 0.20954225 0.62369456 1 -1.242579 0 -0.389874 -0.387296 0 3.503753 0
151
+ N N117 1 0.75115880 0.79046104 0.37630669 1 -1.242609 0 -0.389831 -0.387267 0 3.503757 0
152
+ N N118 1 0.32105814 0.42813569 0.58425920 1 -1.237873 0 -0.383982 -0.373938 0 3.500937 0
153
+ N N119 1 0.67894481 0.57186418 0.41574010 1 -1.237898 0 -0.383982 -0.373895 0 3.50078 0
154
+ O O120 1 0.06963179 0.43622685 0.63231502 1 -1.206891 0 -0.417958 -0.678509 0 2.382335 0
155
+ O O121 1 0.93037072 0.56377133 0.36768647 1 -1.20686 0 -0.417986 -0.678571 0 2.382475 0
156
+ O O122 1 0.96520037 0.18575872 0.59200133 1 -1.174895 0 -0.377842 -0.620623 0 2.261575 0
157
+ O O123 1 0.03480117 0.81423946 0.40799993 1 -1.174856 0 -0.377842 -0.620633 0 2.261641 0
158
+ O O124 1 0.84577546 0.26914593 0.45877067 1 -1.195809 0 -0.364848 -0.629666 0 2.290701 0
159
+ O O125 1 0.15422340 0.73085311 0.54122917 1 -1.195844 0 -0.364842 -0.629731 0 2.290658 0
160
+ O O126 1 0.99837144 0.15302411 0.35243175 1 -1.18377 0 -0.397406 -0.631389 0 2.206663 0
161
+ O O127 1 0.00162444 0.84697835 0.64756841 1 -1.183761 0 -0.397356 -0.631352 0 2.206695 0
162
+ O O128 1 0.20051112 0.25011829 0.36554212 1 -1.182837 0 -0.371787 -0.623929 0 2.228733 0
163
+ O O129 1 0.79948893 0.74988159 0.63445808 1 -1.182831 0 -0.371805 -0.623952 0 2.228666 0
164
+ O O130 1 0.94825362 0.56902042 0.62948000 1 -1.206239 0 -0.415628 -0.668763 0 2.320489 0
165
+ O O131 1 0.05174718 0.43097862 0.37051790 1 -1.206158 0 -0.415649 -0.668838 0 2.320509 0
166
+ O O132 1 0.57324476 0.16740592 0.18763189 1 -1.159545 0 -0.30045 -0.509628 0 2.113351 0
167
+ O O133 1 0.42675365 0.83259143 0.81236691 1 -1.159399 0 -0.300454 -0.509653 0 2.113115 0
168
+ O O134 1 0.75095696 0.31579965 0.25409608 1 -1.178763 0 -0.326129 -0.485779 0 2.35924 0
169
+ O O135 1 0.24904541 0.68419428 0.74590183 1 -1.178783 0 -0.326153 -0.485769 0 2.359179 0
qmof_database/relaxed_structures/qmof-3a22435.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu2H12C9N8O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.01930538
5
+ _cell_length_b 8.80787250
6
+ _cell_length_c 10.68137314
7
+ _cell_angle_alpha 74.46301810
8
+ _cell_angle_beta 76.57263439
9
+ _cell_angle_gamma 75.03475257
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu2H12C9N8O3
12
+ _chemical_formula_sum 'Cu4 H24 C18 N16 O6'
13
+ _cell_volume 691.37648770
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.07761284 0.02434245 0.83914605 1 0.933465 0.664749 1.851943 0.479 0.926565 0.778044 2.258937 0.618 1.013739 0.858671 2.187293 0.707 0.751007 0.870616 0.69141 2.309109 0.536
45
+ Cu Cu1 1 0.92238798 0.97565860 0.16085123 1 0.93346 -0.664712 1.851994 -0.479 0.92651 -0.778018 2.259031 -0.618 1.013718 -0.858637 2.187316 -0.707 0.750995 0.870565 -0.691376 2.309191 -0.536
46
+ Cu Cu2 1 0.48937647 0.87471263 0.66363162 1 0.94129 -0.645849 1.871593 -0.466 0.942829 -0.772058 2.283706 -0.614 1.027411 -0.858333 2.210447 -0.708 0.759221 0.889205 -0.678367 2.336902 -0.527
47
+ Cu Cu3 1 0.51062152 0.12528959 0.33636685 1 0.941323 0.645855 1.871547 0.466 0.942909 0.772061 2.283563 0.614 1.027451 0.858331 2.210357 0.708 0.759229 0.889298 0.678365 2.336738 0.527
48
+ H H4 1 0.39318447 0.33749167 0.89522760 1 0.134676 -0.000465 0.967265 -0.001 0.151918 -0.000243 1.028319 0.0 0.154238 -0.000137 1.027455 0.0 0.095434 0.150337 -0.000338 1.02895 0.0
49
+ H H5 1 0.60680797 0.66249594 0.10478053 1 0.13469 0.000466 0.967239 0.001 0.151894 0.000243 1.028327 0.0 0.154211 0.000137 1.027466 0.0 0.095447 0.150315 0.000338 1.028953 0.0
50
+ H H6 1 0.58796132 0.29560374 0.77543240 1 0.135836 0.001165 0.965947 0.002 0.152986 0.000822 1.027127 0.001 0.154626 0.000561 1.02718 0.001 0.092073 0.151972 0.001018 1.027041 0.001
51
+ H H7 1 0.41203812 0.70439233 0.22457460 1 0.135833 -0.001165 0.965941 -0.002 0.153009 -0.000822 1.027081 -0.001 0.154651 -0.000561 1.027129 -0.001 0.092079 0.151996 -0.001018 1.026991 -0.001
52
+ H H8 1 0.56283051 0.17031571 0.93685153 1 0.155679 -0.000631 0.935508 -0.001 0.175812 -0.000471 0.989432 -0.001 0.177312 -0.000361 0.990403 0.0 0.103855 0.174677 -0.000544 0.988915 -0.001
53
+ H H9 1 0.43716536 0.82967911 0.06315729 1 0.15564 0.000631 0.935401 0.001 0.175726 0.00047 0.989381 0.001 0.177219 0.000361 0.990354 0.0 0.103844 0.174594 0.000544 0.988862 0.001
54
+ H H10 1 0.82037868 0.97110886 0.75809491 1 0.307682 -0.00067 0.872983 -0.002 0.300572 0.000372 0.928628 0.0 0.305425 0.000144 0.9282 0.0 0.30294 0.297071 0.000517 0.929317 0.0
55
+ H H11 1 0.17962441 0.02888253 0.24190494 1 0.307698 0.000671 0.872926 0.002 0.300515 -0.000372 0.928656 0.0 0.305368 -0.000145 0.928231 0.0 0.302926 0.297014 -0.000517 0.929343 0.0
56
+ H H12 1 0.82521497 0.88048926 0.91550543 1 0.311597 -0.000824 0.892145 -0.002 0.302182 0.000286 0.948834 -0.001 0.307658 0.000101 0.947822 -0.001 0.298217 0.298354 0.000407 0.949741 0.0
57
+ H H13 1 0.17478427 0.11950214 0.08449322 1 0.311584 0.000825 0.892234 0.002 0.30213 -0.000286 0.948948 0.001 0.307607 -0.000101 0.947937 0.001 0.298224 0.298301 -0.000406 0.949852 0.0
58
+ H H14 1 0.57334127 0.61774060 0.58100639 1 0.307994 0.000936 0.930212 0.003 0.294545 -0.000264 0.995201 0.001 0.30088 -5.7e-05 0.992652 0.001 0.287911 0.290233 -0.000418 0.996895 0.001
59
+ H H15 1 0.42666198 0.38225558 0.41899429 1 0.308029 -0.000936 0.930188 -0.003 0.294573 0.000263 0.995183 -0.001 0.300908 5.7e-05 0.992632 -0.001 0.287931 0.29026 0.000418 0.996879 -0.001
60
+ H H16 1 0.44816394 0.76123943 0.48208433 1 0.304311 0.00042 0.895437 0.002 0.294701 -0.000778 0.954481 0.0 0.300207 -0.000454 0.953152 0.0 0.295612 0.290767 -0.000991 0.955776 0.0
61
+ H H17 1 0.55183603 0.23875436 0.51791556 1 0.304348 -0.00042 0.895468 -0.002 0.294746 0.000778 0.954483 0.0 0.300256 0.000453 0.95314 0.0 0.295655 0.290814 0.000991 0.955779 0.0
62
+ H H18 1 0.92216664 0.70384935 0.73866346 1 0.071606 0.003067 0.954598 0.004 0.085931 0.002383 1.018234 0.003 0.082917 0.001713 1.022102 0.002 0.102996 0.087333 0.002733 1.016072 0.004
63
+ H H19 1 0.07783389 0.29614201 0.26133778 1 0.071651 -0.003069 0.954627 -0.004 0.085959 -0.002384 1.018249 -0.003 0.082947 -0.001713 1.022116 -0.002 0.103029 0.087369 -0.002734 1.016076 -0.004
64
+ H H20 1 0.04269166 0.66486122 0.86868278 1 0.078422 6e-05 0.941712 0.0 0.091173 -3.3e-05 1.007691 0.0 0.090688 -2.2e-05 1.008401 0.0 0.107831 0.091309 -4e-05 1.007341 0.0
65
+ H H21 1 0.95730802 0.33513377 0.13131691 1 0.078419 -6.1e-05 0.941798 0.0 0.091157 3.2e-05 1.007768 0.0 0.090672 2.2e-05 1.008478 0.0 0.107852 0.09129 4e-05 1.007417 0.0
66
+ H H22 1 0.12375389 0.86730968 0.58857120 1 0.023639 6e-06 0.918266 0.0 0.036265 2.8e-05 0.97812 0.0 0.034697 1.4e-05 0.978901 0.0 0.092244 0.037317 3.6e-05 0.977605 0.0
67
+ H H23 1 0.87624619 0.13267811 0.41142806 1 0.023622 -1.1e-05 0.91834 0.0 0.036262 -2.8e-05 0.978156 0.0 0.034692 -1.4e-05 0.97894 0.0 0.092274 0.037316 -3.6e-05 0.977642 0.0
68
+ H H24 1 0.26014629 0.57439687 0.60601504 1 0.073277 -0.004484 0.939492 -0.006 0.087881 -0.002949 0.998793 -0.004 0.085825 -0.001993 1.000823 -0.003 0.100339 0.088605 -0.003527 0.997824 -0.005
69
+ H H25 1 0.73985693 0.42559942 0.39398001 1 0.073284 0.004488 0.939405 0.006 0.087923 0.002949 0.998718 0.004 0.085866 0.001993 1.000752 0.003 0.100356 0.088646 0.003526 0.99775 0.005
70
+ H H26 1 0.33771070 0.57298068 0.75101963 1 0.080519 -0.000295 0.933151 -0.001 0.093839 -0.000151 0.997447 0.0 0.09247 -9.7e-05 0.999379 0.0 0.109646 0.09449 -0.000179 0.996426 0.0
71
+ H H27 1 0.66229323 0.42700715 0.24897801 1 0.080527 0.000301 0.933073 0.001 0.093872 0.000151 0.997394 0.0 0.092506 9.8e-05 0.999321 0.0 0.109649 0.094521 0.000179 0.996374 0.0
72
+ C C28 1 0.00242007 0.75362358 0.78148456 1 -0.000736 -0.005331 3.620981 -0.008 -0.059745 -0.000999 3.884322 -0.003 -0.054726 -0.000966 3.899554 -0.003 -0.082627 -0.062454 -0.000987 3.874057 -0.003
73
+ C C29 1 0.99757706 0.24637136 0.21851746 1 -0.00081 0.005336 3.621096 0.008 -0.059772 0.000999 3.884312 0.003 -0.054749 0.000966 3.899535 0.003 -0.082704 -0.062485 0.000986 3.874056 0.003
74
+ C C30 1 0.16342389 0.79379544 0.68305465 1 0.198027 0.000182 3.659915 0.0 0.187975 0.000576 3.915144 0.0 0.197515 0.000476 3.929806 0.0 -0.022386 0.180676 0.000555 3.904836 0.0
75
+ C C31 1 0.83657409 0.20619589 0.31694799 1 0.197855 -0.00016 3.660172 0.0 0.187854 -0.000578 3.91533 0.0 0.197396 -0.000477 3.929991 0.0 -0.022482 0.180552 -0.000556 3.905024 0.0
76
+ C C32 1 0.30350385 0.64726201 0.65651530 1 0.010264 0.006484 3.620206 0.01 -0.044413 0.001342 3.880876 0.004 -0.038865 0.001332 3.896265 0.004 -0.079787 -0.047369 0.001233 3.870432 0.004
77
+ C C33 1 0.69649768 0.35273058 0.34348457 1 0.010455 -0.006511 3.619955 -0.01 -0.044389 -0.001344 3.880822 -0.004 -0.038848 -0.001332 3.896216 -0.004 -0.079758 -0.047347 -0.001234 3.870386 -0.004
78
+ C C34 1 0.40968089 0.13649205 0.81202045 1 0.762224 -0.00014 3.794018 0.0 0.73376 3.9e-05 4.080334 0.0 0.774059 -4.6e-05 4.070055 0.0 0.219664 0.706099 8.2e-05 4.086486 0.0
79
+ C C35 1 0.59032335 0.86349443 0.18798585 1 0.762502 0.000141 3.793794 0.0 0.733883 -3.7e-05 4.080322 0.0 0.774174 4.8e-05 4.070053 0.0 0.219707 0.706227 -8.1e-05 4.086465 0.0
80
+ C C36 1 0.49317071 0.24306197 0.85612604 1 -0.470257 0.000894 3.652037 0.001 -0.539836 0.000486 3.869885 0.0 -0.547959 0.000321 3.872802 0.0 -0.25455 -0.534502 0.000516 3.867762 0.0
81
+ C C37 1 0.50682985 0.75692927 0.14388177 1 -0.470286 -0.000893 3.651903 -0.001 -0.539757 -0.000486 3.869793 0.0 -0.547871 -0.00032 3.872712 0.0 -0.254524 -0.534422 -0.000515 3.867656 0.0
82
+ C C38 1 0.67098136 0.57674228 0.88446113 1 0.493688 -0.002287 3.985776 -0.003 0.468973 0.000766 4.27128 0.001 0.49591 0.000709 4.280427 0.001 0.303277 0.45107 0.00086 4.264807 0.001
83
+ C C39 1 0.32902669 0.42328268 0.11554483 1 0.493755 0.002309 3.985811 0.003 0.46906 -0.000766 4.27129 -0.001 0.495986 -0.000707 4.280441 -0.001 0.303445 0.451173 -0.00086 4.264817 -0.001
84
+ C C40 1 0.84123759 0.31716571 0.92747353 1 0.547853 -0.000454 3.956464 0.001 0.522348 0.004592 4.237574 0.007 0.55759 0.003566 4.241547 0.006 0.326424 0.497999 0.005142 4.235481 0.008
85
+ C C41 1 0.15878750 0.68287406 0.07251324 1 0.547707 0.000441 3.956427 -0.001 0.522185 -0.0046 4.237606 -0.007 0.557426 -0.003573 4.24161 -0.006 0.326521 0.497846 -0.005151 4.235487 -0.008
86
+ C C42 1 0.16110158 0.18136937 0.51588323 1 0.532291 0.002625 3.961868 0.003 0.50357 0.007521 4.259764 0.01 0.537605 0.006119 4.263803 0.009 0.316393 0.480151 0.008295 4.256998 0.01
87
+ C C43 1 0.83888813 0.81863531 0.48411055 1 0.532334 -0.002639 3.961774 -0.003 0.503622 -0.00752 4.259642 -0.01 0.537658 -0.006117 4.263683 -0.009 0.316382 0.480204 -0.008295 4.256876 -0.01
88
+ C C44 1 0.91342812 0.35148328 0.60008117 1 0.476174 -0.005312 3.986016 -0.006 0.448452 -0.000641 4.277588 -0.001 0.470737 -0.000595 4.290456 -0.001 0.293075 0.433274 -0.000534 4.268324 -0.002
89
+ C C45 1 0.08655906 0.64852129 0.39991869 1 0.476146 0.005337 3.985793 0.007 0.448432 0.000641 4.277369 0.001 0.470715 0.000593 4.290242 0.001 0.293114 0.433256 0.000535 4.268096 0.002
90
+ N N46 1 0.90143945 0.90373347 0.82352481 1 -0.574936 0.103162 3.095508 0.127 -0.557553 0.070825 3.371094 0.092 -0.593968 0.057459 3.379801 0.08 -0.622154 -0.53482 0.074284 3.366596 0.093
91
+ N N47 1 0.09856224 0.09626391 0.17647590 1 -0.574879 -0.103191 3.095496 -0.127 -0.557384 -0.070841 3.371102 -0.093 -0.593807 -0.057476 3.379811 -0.08 -0.62211 -0.53465 -0.074298 3.366605 -0.093
92
+ N N48 1 0.46065327 0.70711401 0.57850946 1 -0.580231 -0.120315 3.138726 -0.148 -0.568633 -0.076841 3.415849 -0.1 -0.608115 -0.060832 3.425673 -0.084 -0.628672 -0.543467 -0.081707 3.410102 -0.102
93
+ N N49 1 0.53934670 0.29287978 0.42149044 1 -0.58039 0.120301 3.138715 0.148 -0.568763 0.076833 3.415903 0.1 -0.608229 0.060825 3.425723 0.084 -0.628783 -0.543598 0.081695 3.410155 0.102
94
+ N N50 1 0.57411870 0.69430133 0.84050686 1 -0.579554 0.010708 2.757404 0.011 -0.565169 0.004004 3.038472 0.003 -0.585162 0.002645 3.039734 0.002 -0.382854 -0.552279 0.005482 3.038451 0.005
95
+ N N51 1 0.42587194 0.30571039 0.15949744 1 -0.579668 -0.010736 2.757573 -0.011 -0.56529 -0.004008 3.038606 -0.003 -0.58527 -0.00265 3.039869 -0.002 -0.382948 -0.552406 -0.005488 3.038583 -0.005
96
+ N N52 1 0.78209535 0.46110556 0.94386896 1 -0.459039 0.010128 3.317037 0.013 -0.407115 0.003753 3.571685 0.005 -0.43083 0.002309 3.572011 0.003 -0.303348 -0.39085 0.005051 3.571253 0.006
97
+ N N53 1 0.21792668 0.53892540 0.05613985 1 -0.458923 -0.010148 3.317165 -0.013 -0.407013 -0.003759 3.571828 -0.005 -0.430741 -0.002315 3.572204 -0.003 -0.30347 -0.390773 -0.005059 3.571398 -0.006
98
+ N N54 1 0.90341425 0.17958846 0.92778662 1 -0.655244 0.04017 3.015829 0.046 -0.645613 0.03144 3.356108 0.037 -0.677969 0.027303 3.349153 0.033 -0.436299 -0.625647 0.032689 3.362942 0.038
99
+ N N55 1 0.09660365 0.82046006 0.07217990 1 -0.655099 -0.040165 3.015566 -0.046 -0.645436 -0.031436 3.35582 -0.037 -0.677771 -0.0273 3.348815 -0.033 -0.436326 -0.625523 -0.032687 3.362752 -0.038
100
+ N N56 1 0.27340640 0.12128265 0.43952314 1 -0.622783 0.039984 2.938992 0.047 -0.618006 0.02951 3.279371 0.036 -0.644983 0.02477 3.269369 0.031 -0.422304 -0.601126 0.031446 3.287826 0.037
101
+ N N57 1 0.72658517 0.87871962 0.56047176 1 -0.62285 -0.039966 2.939184 -0.047 -0.618078 -0.02951 3.279611 -0.036 -0.645063 -0.024769 3.269599 -0.031 -0.422318 -0.601197 -0.031446 3.288071 -0.037
102
+ N N58 1 0.04194120 0.22608513 0.61015892 1 -0.480331 0.014388 3.366933 0.019 -0.440569 0.005788 3.648622 0.008 -0.46845 0.003177 3.650876 0.005 -0.312593 -0.421078 0.008106 3.646558 0.011
103
+ N N59 1 0.95804607 0.77391357 0.38983279 1 -0.480309 -0.014388 3.36684 -0.019 -0.440568 -0.005787 3.648554 -0.008 -0.468452 -0.003179 3.65081 -0.005 -0.312628 -0.421074 -0.008105 3.646485 -0.011
104
+ N N60 1 0.79033175 0.45900892 0.60399544 1 -0.558787 0.013201 2.6467 0.015 -0.530911 0.004903 2.87903 0.005 -0.545975 0.003156 2.887372 0.004 -0.354874 -0.520252 0.006613 2.873226 0.007
105
+ N N61 1 0.20965626 0.54099208 0.39600222 1 -0.558772 -0.013229 2.646301 -0.015 -0.53089 -0.004903 2.878631 -0.005 -0.545954 -0.003152 2.886975 -0.004 -0.354878 -0.520232 -0.006614 2.872822 -0.007
106
+ O O62 1 0.24205264 0.88515152 0.73694290 1 -0.636419 0.009653 2.157299 0.013 -0.63517 0.003665 2.514921 0.005 -0.697178 0.002742 2.518988 0.004 -0.404568 -0.591536 0.00396 2.511702 0.006
107
+ O O63 1 0.75794448 0.11484349 0.26305537 1 -0.636393 -0.009641 2.157401 -0.013 -0.635132 -0.003658 2.514992 -0.005 -0.69714 -0.002741 2.519056 -0.004 -0.404542 -0.591502 -0.003951 2.511773 -0.006
108
+ O O64 1 0.49281233 0.08120193 0.71063353 1 -0.64153 -0.04963 2.053811 -0.065 -0.605316 -0.035055 2.326662 -0.05 -0.642205 -0.027777 2.311621 -0.042 -0.329771 -0.579804 -0.039225 2.336774 -0.054
109
+ O O65 1 0.50718596 0.91879901 0.28936983 1 -0.641592 0.049632 2.053564 0.065 -0.605337 0.035056 2.326464 0.05 -0.642217 0.027777 2.31143 0.042 -0.32976 -0.579817 0.039227 2.336546 0.054
110
+ O O66 1 0.26380990 0.10757085 0.88142564 1 -0.620692 0.059158 2.064192 0.078 -0.584251 0.040807 2.331673 0.059 -0.625153 0.032151 2.321719 0.049 -0.32135 -0.556373 0.045107 2.3382 0.063
111
+ O O67 1 0.73619162 0.89241085 0.11857840 1 -0.620868 -0.059145 2.064139 -0.078 -0.58439 -0.040803 2.331745 -0.059 -0.625284 -0.03215 2.321762 -0.049 -0.321447 -0.556523 -0.045101 2.338284 -0.062
qmof_database/relaxed_structures/qmof-3d4f57d.cif ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH26C14(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.90223511
5
+ _cell_length_b 9.21511329
6
+ _cell_length_c 9.21513133
7
+ _cell_angle_alpha 69.38938909
8
+ _cell_angle_beta 84.30648772
9
+ _cell_angle_gamma 84.30833664
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH26C14(NO2)4
12
+ _chemical_formula_sum 'Cd1 H26 C14 N4 O8'
13
+ _cell_volume 623.50755719
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.99999269 0.30409455 0.69590706 1 0 1.127493 0 1.711207 0 0 0.947809 0 2.169774 0 0 1.002259 0 2.117038 0 0 0.756558 0.909341 0 2.205678 0
49
+ H H1 1 0.63678703 0.67283152 0.40976712 1 0 0.115206 0 0.946393 0 0 0.13599 0 1.006893 0 0 0.13786 0 1.006301 0 0 0.095727 0.134596 0 1.007406 0
50
+ H H2 1 0.36321162 0.59023264 0.32716214 1 0 0.115158 0 0.94642 0 0 0.135974 0 1.00689 0 0 0.137839 0 1.006305 0 0 0.095723 0.13458 0 1.007404 0
51
+ H H3 1 0.72211066 0.63660643 0.23994847 1 0 0.124955 0 0.925664 0 0 0.147955 0 0.979062 0 0 0.149752 0 0.978721 0 0 0.102406 0.14661 0 0.979365 0
52
+ H H4 1 0.27789267 0.76005189 0.36338611 1 0 0.124955 0 0.925667 0 0 0.147973 0 0.97904 0 0 0.149769 0 0.978703 0 0 0.102392 0.146628 0 0.979343 0
53
+ H H5 1 0.85894886 0.62658619 0.38642151 1 0 0.114235 0 0.959684 0 0 0.133834 0 1.024101 0 0 0.135315 0 1.024416 0 0 0.096444 0.132686 0 1.024015 0
54
+ H H6 1 0.14105603 0.61357479 0.37341400 1 0 0.114159 0 0.959798 0 0 0.133782 0 1.024183 0 0 0.135263 0 1.024497 0 0 0.096427 0.132634 0 1.024096 0
55
+ H H7 1 0.58322793 0.40177486 0.42090138 1 0 0.028928 0 0.935774 0 0 0.041468 0 0.997107 0 0 0.042974 0 0.995553 0 0 0.102726 0.040277 0 0.998459 0
56
+ H H8 1 0.41677556 0.57909686 0.59821345 1 0 0.028807 0 0.9357 0 0 0.041334 0 0.997086 0 0 0.042839 0 0.995529 0 0 0.10265 0.040142 0 0.998438 0
57
+ H H9 1 0.04912269 0.19574030 0.23125710 1 0 0.102565 0 0.903224 0 0 0.113579 0 0.955196 0 0 0.116496 0 0.95277 0 0 0.126595 0.111425 0 0.957084 0
58
+ H H10 1 0.95088018 0.76873262 0.80426522 1 0 0.102577 0 0.903222 0 0 0.113559 0 0.955206 0 0 0.116479 0 0.95278 0 0 0.126619 0.111406 0 0.957094 0
59
+ H H11 1 0.96441004 0.95528246 0.20307791 1 0 0.014991 0 0.907996 0 0 0.028423 0 0.967542 0 0 0.028459 0 0.967187 0 0 0.095398 0.028258 0 0.967986 0
60
+ H H12 1 0.03558410 0.79691901 0.04472332 1 0 0.014933 0 0.908017 0 0 0.028419 0 0.967555 0 0 0.028457 0 0.967198 0 0 0.095388 0.028254 0 0.967999 0
61
+ H H13 1 0.81278690 0.00377204 0.50528980 1 0 0.114328 0 0.943359 0 0 0.132437 0 1.006726 0 0 0.13458 0 1.00572 0 0 0.087209 0.130838 0 1.007541 0
62
+ H H14 1 0.18721864 0.49471609 0.99622866 1 0 0.1143 0 0.943371 0 0 0.132411 0 1.006728 0 0 0.13455 0 1.005724 0 0 0.087205 0.130812 0 1.007545 0
63
+ H H15 1 0.02858485 0.94935135 0.46293441 1 0 0.107467 0 0.946844 0 0 0.128638 0 1.007942 0 0 0.12921 0 1.009088 0 0 0.089668 0.128178 0 1.007195 0
64
+ H H16 1 0.97141991 0.53705537 0.05065571 1 0 0.107481 0 0.946847 0 0 0.128644 0 1.007942 0 0 0.129216 0 1.009087 0 0 0.089687 0.128185 0 1.007196 0
65
+ H H17 1 0.86703594 0.82073635 0.48308239 1 0 0.10749 0 0.969959 0 0 0.12798 0 1.033655 0 0 0.1291 0 1.034347 0 0 0.086523 0.127183 0 1.033163 0
66
+ H H18 1 0.13296917 0.51692145 0.17926576 1 0 0.107522 0 0.969969 0 0 0.127984 0 1.033689 0 0 0.129103 0 1.034382 0 0 0.086513 0.127186 0 1.033203 0
67
+ H H19 1 0.66072460 0.28603852 0.67851308 1 0 0.310651 0 0.873176 0 0 0.307149 0 0.916062 0 0 0.312864 0 0.91242 0 0 0.309843 0.303022 0 0.918828 0
68
+ H H20 1 0.33924663 0.32148729 0.71396372 1 0 0.310749 0 0.873107 0 0 0.307214 0 0.916023 0 0 0.31293 0 0.912377 0 0 0.309904 0.303087 0 0.918789 0
69
+ H H21 1 0.68218000 0.46984046 0.65605568 1 0 0.307811 0 0.882924 0 0 0.303429 0 0.929114 0 0 0.309125 0 0.92525 0 0 0.306619 0.299394 0 0.931895 0
70
+ H H22 1 0.31781077 0.34394266 0.53015632 1 0 0.307875 0 0.882961 0 0 0.303494 0 0.92913 0 0 0.30919 0 0.925263 0 0 0.306666 0.299458 0 0.931911 0
71
+ H H23 1 0.68064287 0.29486800 0.24574544 1 0 0.296662 0 0.869999 0 0 0.282264 0 0.927265 0 0 0.28996 0 0.921195 0 0 0.324695 0.276679 0 0.931866 0
72
+ H H24 1 0.31936452 0.75425419 0.70513293 1 0 0.296621 0 0.869879 0 0 0.282199 0 0.927191 0 0 0.289895 0 0.921123 0 0 0.324695 0.276614 0 0.931791 0
73
+ H H25 1 0.68351699 0.07460296 0.13352898 1 0 0.363427 0 0.889081 0 0 0.345976 0 0.95411 0 0 0.355484 0 0.942659 0 0 0.295932 0.339172 0 0.962328 0
74
+ H H26 1 0.31647711 0.86648335 0.92539264 1 0 0.363607 0 0.888865 0 0 0.346083 0 0.953975 0 0 0.355587 0 0.942531 0 0 0.295989 0.33928 0 0.962192 0
75
+ C C27 1 0.73268793 0.60115415 0.36563993 1 0 -0.331664 0 3.657896 0 0 -0.414226 0 3.904238 0 0 -0.417107 0 3.913703 0 0 -0.235466 -0.41195 0 3.897739 0
76
+ C C28 1 0.26731201 0.63435872 0.39884472 1 0 -0.331596 0 3.657914 0 0 -0.414188 0 3.904241 0 0 -0.417068 0 3.913707 0 0 -0.235425 -0.411913 0 3.897743 0
77
+ C C29 1 0.70821254 0.42788550 0.44604347 1 0 0.129561 0 3.661926 0 0 0.110051 0 3.916309 0 0 0.110949 0 3.930713 0 0 0.005361 0.109329 0 3.906476 0
78
+ C C30 1 0.29178407 0.55395323 0.57211438 1 0 0.129877 0 3.661618 0 0 0.110336 0 3.916114 0 0 0.111243 0 3.930502 0 0 0.005447 0.109614 0 3.906278 0
79
+ C C31 1 0.84910534 0.33549870 0.38031579 1 0 0.524904 0 3.782527 0 0 0.482671 0 4.071183 0 0 0.510774 0 4.073225 0 0 0.245369 0.463699 0 4.069149 0
80
+ C C32 1 0.15090849 0.61968848 0.66450909 1 0 0.524467 0 3.782763 0 0 0.482183 0 4.071571 0 0 0.510284 0 4.073622 0 0 0.245198 0.463211 0 4.069529 0
81
+ C C33 1 0.91977021 0.18818615 0.20284329 1 0 -0.041855 0 3.606568 0 0 -0.066513 0 3.850311 0 0 -0.067653 0 3.860466 0 0 0.006908 -0.065746 0 3.84342 0
82
+ C C34 1 0.08023366 0.79715518 0.81181313 1 0 -0.041902 0 3.606608 0 0 -0.066432 0 3.85026 0 0 -0.067577 0 3.860421 0 0 0.006923 -0.065669 0 3.843374 0
83
+ C C35 1 0.87457374 0.01574072 0.26694065 1 0 0.268061 0 3.636775 0 0 0.246479 0 3.902907 0 0 0.252834 0 3.914001 0 0 -0.002863 0.242145 0 3.895203 0
84
+ C C36 1 0.12542349 0.73306388 0.98425837 1 0 0.268181 0 3.636743 0 0 0.246468 0 3.902991 0 0 0.252822 0 3.914085 0 0 -0.002823 0.242135 0 3.895288 0
85
+ C C37 1 0.89646398 0.94296397 0.43961198 1 0 -0.345493 0 3.678106 0 0 -0.428686 0 3.927148 0 0 -0.432202 0 3.937786 0 0 -0.254596 -0.425978 0 3.919694 0
86
+ C C38 1 0.10354022 0.56038886 0.05703892 1 0 -0.345559 0 3.678177 0 0 -0.428705 0 3.927277 0 0 -0.432222 0 3.937921 0 0 -0.254609 -0.425999 0 3.919817 0
87
+ C C39 1 0.90988261 0.24614816 0.02603211 1 0 0.631683 0 3.927002 0 0 0.583653 0 4.234567 0 0 0.6164 0 4.229164 0 0 0.190144 0.561466 0 4.23733 0
88
+ C C40 1 0.09013389 0.97396875 0.75384704 1 0 0.63169 0 3.927087 0 0 0.583635 0 4.234657 0 0 0.616382 0 4.229251 0 0 0.190127 0.561449 0 4.237421 0
89
+ N N41 1 0.72283449 0.38261326 0.61429477 1 0 -0.657395 0 3.104355 0 0 -0.613185 0 3.352408 0 0 -0.631464 0 3.349386 0 0 -0.619579 -0.600363 0 3.354219 0
90
+ N N42 1 0.27715482 0.38570552 0.61738158 1 0 -0.657632 0 3.10445 0 0 -0.613362 0 3.352522 0 0 -0.631641 0 3.349495 0 0 -0.61967 -0.600542 0 3.354337 0
91
+ N N43 1 0.80376431 0.28042476 0.27422704 1 0 -0.403949 0 3.363 0 0 -0.356242 0 3.613731 0 0 -0.376293 0 3.622927 0 0 -0.406422 -0.342639 0 3.607254 0
92
+ N N44 1 0.19623785 0.72576992 0.71957991 1 0 -0.403563 0 3.363258 0 0 -0.355861 0 3.614016 0 0 -0.375908 0 3.623222 0 0 -0.406314 -0.342258 0 3.607533 0
93
+ O O45 1 0.99781708 0.31965734 0.42158058 1 0 -0.571306 0 1.989568 0 0 -0.51904 0 2.225237 0 0 -0.543229 0 2.218184 0 0 -0.302593 -0.502349 0 2.229626 0
94
+ O O46 1 0.00217885 0.57840637 0.68036248 1 0 -0.571267 0 1.989458 0 0 -0.518935 0 2.225139 0 0 -0.543133 0 2.218091 0 0 -0.302536 -0.502242 0 2.229526 0
95
+ O O47 1 0.70247264 0.00262896 0.23961280 1 0 -0.576261 0 1.959978 0 0 -0.533029 0 2.157229 0 0 -0.547562 0 2.145443 0 0 -0.422886 -0.522643 0 2.165291 0
96
+ O O48 1 0.29752241 0.76040058 0.99736806 1 0 -0.576453 0 1.959821 0 0 -0.533135 0 2.157188 0 0 -0.547665 0 2.145404 0 0 -0.422963 -0.522751 0 2.165251 0
97
+ O O49 1 0.05289354 0.25240372 0.94733185 1 0 -0.64375 0 1.979827 0 0 -0.585047 0 2.223911 0 0 -0.614836 0 2.214438 0 0 -0.34505 -0.564195 0 2.229609 0
98
+ O O50 1 0.94710667 0.05266528 0.74758915 1 0 -0.643813 0 1.97961 0 0 -0.585118 0 2.223725 0 0 -0.614912 0 2.214252 0 0 -0.345043 -0.564257 0 2.229415 0
99
+ O O51 1 0.76351576 0.27222101 0.97365168 1 0 -0.654987 0 1.850742 0 0 -0.609915 0 2.058669 0 0 -0.632918 0 2.047194 0 0 -0.356437 -0.593766 0 2.06613 0
100
+ O O52 1 0.23648469 0.02634714 0.72777607 1 0 -0.654934 0 1.851161 0 0 -0.609855 0 2.059093 0 0 -0.632851 0 2.047617 0 0 -0.356405 -0.593712 0 2.066554 0
qmof_database/relaxed_structures/qmof-456d4d5.cif ADDED
@@ -0,0 +1,205 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH15C16I(N3O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.80661874
5
+ _cell_length_b 17.28175567
6
+ _cell_length_c 17.07695089
7
+ _cell_angle_alpha 90.00012474
8
+ _cell_angle_beta 90.00009711
9
+ _cell_angle_gamma 91.13025132
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH15C16I(N3O2)2
12
+ _chemical_formula_sum 'Zn4 H60 C64 I4 N24 O16'
13
+ _cell_volume 2303.43867157
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 0.40206947 0.28179314 0.69039537 1 1.260834 0 0.692476 0.786358 0 2.437169 0
35
+ Zn Zn1 1 0.09793090 0.21820612 0.19039375 1 1.26056 0 0.692467 0.786334 0 2.437222 0
36
+ Zn Zn2 1 0.59793392 0.71820796 0.30960486 1 1.260715 0 0.692461 0.786312 0 2.437197 0
37
+ Zn Zn3 1 0.90206456 0.78179215 0.80960648 1 1.26071 0 0.692469 0.786331 0 2.437212 0
38
+ H H4 1 0.50489949 0.88049471 0.91438920 1 0.106933 0 0.101002 0.113707 0 1.01801 0
39
+ H H5 1 0.99509679 0.61950509 0.41439059 1 0.106924 0 0.100979 0.113731 0 1.017983 0
40
+ H H6 1 0.49509858 0.11950412 0.08561337 1 0.106968 0 0.101014 0.113706 0 1.01796 0
41
+ H H7 1 0.00490891 0.38049310 0.58560847 1 0.106873 0 0.100952 0.113694 0 1.017973 0
42
+ H H8 1 0.63652477 0.10839971 0.82414631 1 0.108524 0 0.105382 0.117766 0 1.027114 0
43
+ H H9 1 0.86347827 0.39159870 0.32414761 1 0.108487 0 0.105363 0.117786 0 1.027115 0
44
+ H H10 1 0.36346828 0.89160032 0.17585626 1 0.108471 0 0.105384 0.117797 0 1.027021 0
45
+ H H11 1 0.13652246 0.60840126 0.67584794 1 0.108529 0 0.105426 0.117796 0 1.027158 0
46
+ H H12 1 0.15523886 0.00022065 0.76439647 1 0.117214 0 0.101564 0.108544 0 1.02674 0
47
+ H H13 1 0.34475821 0.49978170 0.26439564 1 0.117337 0 0.101572 0.108481 0 1.026848 0
48
+ H H14 1 0.84476187 0.99977931 0.23560317 1 0.117222 0 0.101541 0.108413 0 1.026864 0
49
+ H H15 1 0.65524769 0.50021880 0.73560459 1 0.117385 0 0.101513 0.108393 0 1.026911 0
50
+ H H16 1 0.31372134 0.44720173 0.77339218 1 0.137481 0 0.139747 0.113514 0 0.968635 0
51
+ H H17 1 0.18627561 0.05279890 0.27339554 1 0.137493 0 0.139783 0.113619 0 0.968579 0
52
+ H H18 1 0.68627948 0.55279939 0.22660747 1 0.137505 0 0.139759 0.113531 0 0.968634 0
53
+ H H19 1 0.81371980 0.94719880 0.72660820 1 0.137548 0 0.139749 0.113543 0 0.968651 0
54
+ H H20 1 0.03050042 0.23808966 0.77225288 1 0.184703 0 0.148635 0.132504 0 0.99621 0
55
+ H H21 1 0.46950288 0.26191033 0.27224871 1 0.184705 0 0.148656 0.132537 0 0.996296 0
56
+ H H22 1 0.96950281 0.76190970 0.22774793 1 0.184705 0 0.148656 0.132543 0 0.996265 0
57
+ H H23 1 0.53049386 0.73808793 0.72774976 1 0.184631 0 0.148651 0.132495 0 0.996392 0
58
+ H H24 1 0.75708835 0.38241713 0.86727379 1 0.068673 0 0.118861 0.104778 0 0.9614 0
59
+ H H25 1 0.74291264 0.11758544 0.36727265 1 0.068727 0 0.118836 0.104706 0 0.961349 0
60
+ H H26 1 0.24291361 0.61758224 0.13272585 1 0.068659 0 0.118878 0.104814 0 0.961379 0
61
+ H H27 1 0.25708808 0.88241452 0.63272700 1 0.068732 0 0.118853 0.104758 0 0.961311 0
62
+ H H28 1 0.88928156 0.34549579 0.94313043 1 0.051988 0 0.117578 0.101772 0 0.953231 0
63
+ H H29 1 0.61071825 0.15450465 0.44313044 1 0.051982 0 0.117598 0.101784 0 0.953241 0
64
+ H H30 1 0.11071907 0.65450301 0.05686980 1 0.051983 0 0.117617 0.101795 0 0.953256 0
65
+ H H31 1 0.38928375 0.84549530 0.55686979 1 0.051947 0 0.117591 0.101767 0 0.953254 0
66
+ H H32 1 0.70690846 0.25074709 0.81368619 1 0.085453 0 0.097988 0.108016 0 1.000921 0
67
+ H H33 1 0.79309228 0.24925479 0.31368713 1 0.08546 0 0.097987 0.108011 0 1.000901 0
68
+ H H34 1 0.29308971 0.74925290 0.18631286 1 0.085469 0 0.097999 0.108016 0 1.000913 0
69
+ H H35 1 0.20690722 0.75074576 0.68631193 1 0.085486 0 0.097984 0.107991 0 1.00097 0
70
+ H H36 1 0.85987398 0.21178739 0.87875989 1 0.052766 0 0.095405 0.089546 0 1.003235 0
71
+ H H37 1 0.64012450 0.28821523 0.37876138 1 0.05268 0 0.095395 0.089525 0 1.003191 0
72
+ H H38 1 0.14012285 0.78821203 0.12123800 1 0.052714 0 0.0954 0.089497 0 1.003218 0
73
+ H H39 1 0.35987628 0.71178531 0.62123768 1 0.052679 0 0.095394 0.089505 0 1.003217 0
74
+ H H40 1 0.68029973 0.23736764 0.99320768 1 0.109237 0 0.093287 0.105849 0 1.019968 0
75
+ H H41 1 0.81970284 0.26263289 0.49320866 1 0.109227 0 0.093321 0.105962 0 1.019875 0
76
+ H H42 1 0.31970489 0.76263287 0.00679255 1 0.108929 0 0.093296 0.105877 0 1.019892 0
77
+ H H43 1 0.18030055 0.73736821 0.50678981 1 0.109164 0 0.0933 0.1059 0 1.019913 0
78
+ H H44 1 0.56408998 0.18400928 0.92217557 1 0.043799 0 0.096074 0.099101 0 1.004052 0
79
+ H H45 1 0.93590586 0.31599057 0.42217735 1 0.043644 0 0.096077 0.099112 0 1.004099 0
80
+ H H46 1 0.43590952 0.81599127 0.07782524 1 0.043381 0 0.096089 0.09911 0 1.004013 0
81
+ H H47 1 0.06409368 0.68401056 0.57782171 1 0.043669 0 0.096099 0.099144 0 1.004057 0
82
+ H H48 1 0.43159245 0.30927046 0.87472281 1 0.083036 0 0.118968 0.107084 0 0.993319 0
83
+ H H49 1 0.06841022 0.19073267 0.37472286 1 0.083001 0 0.118933 0.10701 0 0.993441 0
84
+ H H50 1 0.56840971 0.69073123 0.12527918 1 0.082965 0 0.118942 0.107022 0 0.993352 0
85
+ H H51 1 0.93159051 0.80926729 0.62527854 1 0.082976 0 0.118936 0.107035 0 0.993365 0
86
+ H H52 1 0.52615784 0.35693876 0.95695830 1 0.066408 0 0.118025 0.096147 0 0.957745 0
87
+ H H53 1 0.97384596 0.14306284 0.45695622 1 0.066484 0 0.118002 0.096054 0 0.95785 0
88
+ H H54 1 0.47384554 0.64306234 0.04304427 1 0.066462 0 0.118031 0.09615 0 0.957743 0
89
+ H H55 1 0.02615220 0.85693715 0.54304460 1 0.067222 0 0.118016 0.096113 0 0.957779 0
90
+ H H56 1 0.41071887 0.30594592 0.10060451 1 0.215154 0 0.154112 0.142004 0 0.968849 0
91
+ H H57 1 0.08928263 0.19405543 0.60060278 1 0.215212 0 0.154099 0.141979 0 0.968828 0
92
+ H H58 1 0.58928299 0.69405229 0.89939689 1 0.215156 0 0.154114 0.142012 0 0.968853 0
93
+ H H59 1 0.91071441 0.80594630 0.39939686 1 0.215172 0 0.154087 0.14197 0 0.968868 0
94
+ H H60 1 0.99119680 0.18039462 0.00792938 1 0.162382 0 0.131286 0.103229 0 1.01814 0
95
+ H H61 1 0.50880909 0.31960594 0.50793020 1 0.162333 0 0.131276 0.103199 0 1.018175 0
96
+ H H62 1 0.00880393 0.81960535 0.99206967 1 0.162371 0 0.131288 0.103265 0 1.01811 0
97
+ H H63 1 0.49119548 0.68039399 0.49207002 1 0.162362 0 0.131288 0.103225 0 1.018173 0
98
+ C C64 1 0.34241346 0.13429136 0.74798333 1 1.579937 0 0.201207 0.573894 0 4.209874 0
99
+ C C65 1 0.15758857 0.36570975 0.24798032 1 1.579574 0 0.2012 0.573865 0 4.2099 0
100
+ C C66 1 0.65757964 0.86570925 0.25201689 1 1.579781 0 0.201187 0.573895 0 4.209727 0
101
+ C C67 1 0.84241994 0.63429130 0.75201757 1 1.579596 0 0.201229 0.574002 0 4.209842 0
102
+ C C68 1 0.20189183 0.86326605 0.84137486 1 1.568818 0 0.191105 0.557125 0 4.243597 0
103
+ C C69 1 0.29809960 0.63673648 0.34137497 1 1.568588 0 0.191157 0.557168 0 4.243377 0
104
+ C C70 1 0.79810127 0.13673455 0.15862478 1 1.568808 0 0.191047 0.557091 0 4.243573 0
105
+ C C71 1 0.70190383 0.36326520 0.65862701 1 1.568601 0 0.191021 0.556913 0 4.243583 0
106
+ C C72 1 0.32073984 0.93275212 0.83815426 1 -0.056648 0 -0.02232 -0.030697 0 3.981088 0
107
+ C C73 1 0.17925778 0.56724804 0.33815531 1 -0.05648 0 -0.022365 -0.030868 0 3.980969 0
108
+ C C74 1 0.67925842 0.06724902 0.16184655 1 -0.056692 0 -0.022359 -0.030793 0 3.981076 0
109
+ C C75 1 0.82074408 0.43275018 0.66184609 1 -0.056512 0 -0.022355 -0.030639 0 3.980879 0
110
+ C C76 1 0.47561721 0.93143645 0.87979934 1 -0.018919 0 -0.091594 -0.134949 0 3.978159 0
111
+ C C77 1 0.02438298 0.56856204 0.37980261 1 -0.018866 0 -0.091534 -0.134899 0 3.97786 0
112
+ C C78 1 0.52438337 0.06856177 0.12020089 1 -0.018879 0 -0.09156 -0.134907 0 3.978059 0
113
+ C C79 1 0.97561631 0.43143620 0.62019761 1 -0.017275 0 -0.091543 -0.134922 0 3.978073 0
114
+ C C80 1 0.58763801 0.99498049 0.87463342 1 -0.296005 0 -0.051382 0.049821 0 3.950496 0
115
+ C C81 1 0.91236431 0.50501684 0.37463568 1 -0.296006 0 -0.051366 0.04987 0 3.950438 0
116
+ C C82 1 0.41236148 0.00502006 0.12536856 1 -0.296193 0 -0.051401 0.04989 0 3.950486 0
117
+ C C83 1 0.08762987 0.49498144 0.62535986 1 -0.297746 0 -0.051341 0.049811 0 3.950675 0
118
+ C C84 1 0.54721220 0.05978970 0.83045356 1 -0.003771 0 -0.090863 -0.136639 0 3.972213 0
119
+ C C85 1 0.95279081 0.44020815 0.33045327 1 -0.003771 0 -0.090887 -0.136761 0 3.972211 0
120
+ C C86 1 0.45278469 0.94021030 0.16954901 1 -0.003458 0 -0.090888 -0.136722 0 3.972174 0
121
+ C C87 1 0.04720858 0.55979125 0.66954286 1 -0.003775 0 -0.090903 -0.136694 0 3.972562 0
122
+ C C88 1 0.38909351 0.06237319 0.79203856 1 -0.010463 0 -0.015672 -0.010689 0 3.959195 0
123
+ C C89 1 0.11090602 0.43762688 0.29203742 1 -0.010353 0 -0.015611 -0.010558 0 3.959042 0
124
+ C C90 1 0.61090475 0.93762795 0.20795991 1 -0.010732 0 -0.015634 -0.010664 0 3.959126 0
125
+ C C91 1 0.88909859 0.56237363 0.70795988 1 -0.010421 0 -0.01571 -0.010727 0 3.95925 0
126
+ C C92 1 0.27710968 0.99846397 0.79519231 1 0.053347 0 -0.080016 -0.112803 0 3.941724 0
127
+ C C93 1 0.22288664 0.50153783 0.29519149 1 0.053292 0 -0.079999 -0.112696 0 3.941854 0
128
+ C C94 1 0.72288603 0.00153719 0.20480908 1 0.05329 0 -0.079972 -0.112616 0 3.941781 0
129
+ C C95 1 0.77711802 0.49846325 0.70480756 1 0.053211 0 -0.079932 -0.112657 0 3.941697 0
130
+ C C96 1 0.21491633 0.40410438 0.78632824 1 1.001133 0 0.145883 0.14089 0 4.007684 0
131
+ C C97 1 0.28507944 0.09589687 0.28633001 1 1.001105 0 0.145892 0.140785 0 4.007721 0
132
+ C C98 1 0.78508317 0.59589617 0.21367081 1 1.001128 0 0.145876 0.140865 0 4.007587 0
133
+ C C99 1 0.71491601 0.90410140 0.71367256 1 1.000761 0 0.145953 0.140923 0 4.007712 0
134
+ C C100 1 0.07145511 0.29727523 0.78397285 1 1.018677 0 0.169378 0.090559 0 3.88762 0
135
+ C C101 1 0.42854695 0.20272480 0.28397086 1 1.018615 0 0.16934 0.090467 0 3.887807 0
136
+ C C102 1 0.92854817 0.70272471 0.21602737 1 1.018701 0 0.169359 0.090459 0 3.88787 0
137
+ C C103 1 0.57144973 0.79727288 0.71602937 1 1.018586 0 0.169332 0.09049 0 3.887861 0
138
+ C C104 1 0.84610089 0.33626825 0.88241348 1 0.324775 0 -0.044382 -0.083078 0 3.885323 0
139
+ C C105 1 0.65389253 0.16373500 0.38241354 1 0.324824 0 -0.044383 -0.083005 0 3.885126 0
140
+ C C106 1 0.15389979 0.66373113 0.11758617 1 0.325057 0 -0.044429 -0.08317 0 3.885323 0
141
+ C C107 1 0.34610824 0.83626554 0.61758552 1 0.325119 0 -0.04439 -0.083038 0 3.885168 0
142
+ C C108 1 0.76242645 0.25655509 0.87265811 1 -0.057708 0 -0.162963 -0.178101 0 3.943832 0
143
+ C C109 1 0.73756945 0.24344754 0.37265723 1 -0.057533 0 -0.162949 -0.178011 0 3.943527 0
144
+ C C110 1 0.23757305 0.74344546 0.12734154 1 -0.057931 0 -0.162952 -0.178005 0 3.943666 0
145
+ C C111 1 0.26242877 0.75655302 0.62734124 1 -0.05753 0 -0.162966 -0.178037 0 3.943686 0
146
+ C C112 1 0.62404227 0.24082554 0.93425627 1 -0.034895 0 -0.165093 -0.177756 0 3.919938 0
147
+ C C113 1 0.87595883 0.25917545 0.43425670 1 -0.034756 0 -0.165133 -0.177946 0 3.919959 0
148
+ C C114 1 0.37596101 0.75917440 0.06574396 1 -0.034187 0 -0.165127 -0.177811 0 3.919836 0
149
+ C C115 1 0.12404322 0.74082509 0.56574235 1 -0.03475 0 -0.165117 -0.177854 0 3.919953 0
150
+ C C116 1 0.48232603 0.30061960 0.93386335 1 0.294846 0 -0.043733 -0.083295 0 3.869902 0
151
+ C C117 1 0.01767550 0.19938252 0.43386280 1 0.294853 0 -0.043761 -0.08322 0 3.870106 0
152
+ C C118 1 0.51767475 0.69938094 0.06613805 1 0.294864 0 -0.043745 -0.083269 0 3.869898 0
153
+ C C119 1 0.98232272 0.80061805 0.56613743 1 0.29412 0 -0.043738 -0.083296 0 3.870001 0
154
+ C C120 1 0.32365245 0.27656165 0.06038005 1 0.966684 0 0.173889 0.095025 0 3.854536 0
155
+ C C121 1 0.17635135 0.22343844 0.56037845 1 0.966665 0 0.173973 0.095157 0 3.854346 0
156
+ C C122 1 0.67635064 0.72343597 0.93962135 1 0.9669 0 0.173905 0.095015 0 3.854443 0
157
+ C C123 1 0.82364819 0.77656270 0.43962178 1 0.966686 0 0.173957 0.095128 0 3.854397 0
158
+ C C124 1 0.11102312 0.21300555 0.01140453 1 0.964987 0 0.14357 0.12918 0 4.021374 0
159
+ C C125 1 0.38897935 0.28699617 0.51140615 1 0.964877 0 0.143555 0.129174 0 4.021402 0
160
+ C C126 1 0.88897765 0.78699499 0.98859570 1 0.96497 0 0.14347 0.12901 0 4.021471 0
161
+ C C127 1 0.61102137 0.71300379 0.48859407 1 0.964929 0 0.143538 0.129133 0 4.021392 0
162
+ I I128 1 0.82960851 0.99513767 0.93025761 1 0.078063 0 0.08543 -0.013711 0 1.646939 0
163
+ I I129 1 0.67039531 0.50485977 0.43025910 1 0.078077 0 0.085406 -0.013742 0 1.646982 0
164
+ I I130 1 0.17039350 0.00486228 0.06974437 1 0.078379 0 0.085421 -0.013755 0 1.646989 0
165
+ I I131 1 0.32959768 0.49513968 0.56974230 1 0.078317 0 0.085399 -0.013719 0 1.647013 0
166
+ N N132 1 0.21150426 0.33180247 0.75357700 1 -1.263909 0 -0.355206 -0.333878 0 3.578775 0
167
+ N N133 1 0.28849640 0.16819750 0.25357717 1 -1.263916 0 -0.355195 -0.333798 0 3.578735 0
168
+ N N134 1 0.78849779 0.66819806 0.24642264 1 -1.263939 0 -0.355251 -0.333904 0 3.578783 0
169
+ N N135 1 0.71149900 0.83180019 0.74642481 1 -1.263958 0 -0.355223 -0.333838 0 3.578814 0
170
+ N N136 1 0.08587687 0.41574428 0.83496043 1 -0.674103 0 -0.232075 -0.274495 0 3.075742 0
171
+ N N137 1 0.41411920 0.08425823 0.33496168 1 -0.674052 0 -0.23211 -0.274547 0 3.075886 0
172
+ N N138 1 0.91412376 0.58425452 0.16503922 1 -0.674139 0 -0.232038 -0.274441 0 3.075582 0
173
+ N N139 1 0.58587636 0.91574119 0.66504089 1 -0.673594 0 -0.232108 -0.274585 0 3.075723 0
174
+ N N140 1 0.99602996 0.34727409 0.83236655 1 -0.83051 0 -0.130994 0.169838 0 3.738293 0
175
+ N N141 1 0.50396686 0.15272613 0.33236648 1 -0.830671 0 -0.130979 0.169889 0 3.738415 0
176
+ N N142 1 0.00397072 0.65272530 0.16763309 1 -0.830486 0 -0.130993 0.169902 0 3.738329 0
177
+ N N143 1 0.49602987 0.84727213 0.66763433 1 -0.83099 0 -0.13097 0.169916 0 3.738279 0
178
+ N N144 1 0.33864197 0.27416665 0.98220738 1 -0.816967 0 -0.128723 0.173679 0 3.731391 0
179
+ N N145 1 0.16135979 0.22583615 0.48220582 1 -0.817042 0 -0.128739 0.173699 0 3.731353 0
180
+ N N146 1 0.66135876 0.72583331 0.01779519 1 -0.817174 0 -0.128743 0.173692 0 3.731317 0
181
+ N N147 1 0.83863976 0.77416498 0.51779499 1 -0.817081 0 -0.128766 0.173704 0 3.731425 0
182
+ N N148 1 0.20474033 0.23350528 0.94986311 1 -0.678869 0 -0.220538 -0.260409 0 3.095605 0
183
+ N N149 1 0.29526381 0.26649685 0.44986291 1 -0.678693 0 -0.22047 -0.260355 0 3.095621 0
184
+ N N150 1 0.79526172 0.76649525 0.05013771 1 -0.678723 0 -0.220426 -0.260312 0 3.095731 0
185
+ N N151 1 0.70473825 0.73350368 0.55013673 1 -0.678684 0 -0.220468 -0.260366 0 3.095699 0
186
+ N N152 1 0.17953855 0.23830028 0.08070970 1 -1.225638 0 -0.350491 -0.316519 0 3.602356 0
187
+ N N153 1 0.32046409 0.26170045 0.58071063 1 -1.225878 0 -0.350509 -0.316596 0 3.602357 0
188
+ N N154 1 0.82046335 0.76169852 0.91929053 1 -1.22579 0 -0.350483 -0.316464 0 3.602382 0
189
+ N N155 1 0.67953545 0.73830069 0.41929019 1 -1.225806 0 -0.350494 -0.316543 0 3.602393 0
190
+ O O156 1 0.46321736 0.18720168 0.74565808 1 -1.17237 0 -0.338547 -0.555 0 2.33132 0
191
+ O O157 1 0.03678204 0.31279887 0.24565369 1 -1.172272 0 -0.338535 -0.554953 0 2.331295 0
192
+ O O158 1 0.53677568 0.81279835 0.25434332 1 -1.17228 0 -0.338531 -0.554952 0 2.331458 0
193
+ O O159 1 0.96322263 0.68720222 0.75434303 1 -1.172242 0 -0.338517 -0.554961 0 2.331394 0
194
+ O O160 1 0.19699540 0.14034789 0.71792757 1 -1.18894 0 -0.336409 -0.571653 0 2.10715 0
195
+ O O161 1 0.30300661 0.35965431 0.21792348 1 -1.18881 0 -0.336415 -0.571686 0 2.107215 0
196
+ O O162 1 0.80299918 0.85965502 0.28207559 1 -1.188828 0 -0.336427 -0.571721 0 2.106996 0
197
+ O O163 1 0.69700278 0.64034211 0.78207499 1 -1.188633 0 -0.336438 -0.571725 0 2.107111 0
198
+ O O164 1 0.07440975 0.86460500 0.79224836 1 -1.19238 0 -0.34511 -0.572302 0 2.346287 0
199
+ O O165 1 0.42559020 0.63539446 0.29225325 1 -1.192069 0 -0.345079 -0.572245 0 2.346166 0
200
+ O O166 1 0.92558718 0.13539558 0.20774777 1 -1.192139 0 -0.345066 -0.572265 0 2.346316 0
201
+ O O167 1 0.57441442 0.36460605 0.70774522 1 -1.192071 0 -0.345057 -0.572189 0 2.346349 0
202
+ O O168 1 0.22737378 0.80959378 0.88887392 1 -1.183717 0 -0.334733 -0.563958 0 2.130505 0
203
+ O O169 1 0.27260144 0.69041190 0.38886886 1 -1.183841 0 -0.334821 -0.563975 0 2.130397 0
204
+ O O170 1 0.77261424 0.19040745 0.11112631 1 -1.183802 0 -0.334727 -0.563952 0 2.130456 0
205
+ O O171 1 0.72740677 0.30958568 0.61112903 1 -1.183882 0 -0.334714 -0.56389 0 2.13031 0
qmof_database/relaxed_structures/qmof-4587fb8.cif ADDED
@@ -0,0 +1,223 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd2H42C36(N2O3)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.81590996
5
+ _cell_length_b 12.96450949
6
+ _cell_length_c 16.15320760
7
+ _cell_angle_alpha 75.80735534
8
+ _cell_angle_beta 72.76833515
9
+ _cell_angle_gamma 66.98544379
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd2H42C36(N2O3)3
12
+ _chemical_formula_sum 'Cd4 H84 C72 N12 O18'
13
+ _cell_volume 1969.51220867
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.43497054 0.11774258 0.24085195 1 1.288574 0 0.775501 0.879365 0 2.2316 0
35
+ Cd Cd1 1 0.56502862 0.88225859 0.75914969 1 1.288661 0 0.775521 0.879452 0 2.231543 0
36
+ Cd Cd2 1 0.43646953 0.21430645 0.77896688 1 1.253154 0 0.760521 0.906135 0 2.107101 0
37
+ Cd Cd3 1 0.56353192 0.78569385 0.22103386 1 1.253206 0 0.760514 0.906131 0 2.1071 0
38
+ H H4 1 0.57925394 0.24850818 0.60064046 1 0.600746 0 0.323337 0.396589 0 0.881059 0
39
+ H H5 1 0.42073807 0.75149391 0.39936117 1 0.600788 0 0.323338 0.396621 0 0.881067 0
40
+ H H6 1 0.64881637 0.11921083 0.63741929 1 0.666796 0 0.287955 0.396146 0 0.947169 0
41
+ H H7 1 0.35117924 0.88078954 0.36258196 1 0.666797 0 0.287995 0.396184 0 0.947106 0
42
+ H H8 1 0.78661188 0.54371105 0.44961426 1 0.09454 0 0.105992 0.106728 0 0.98996 0
43
+ H H9 1 0.21337057 0.45629794 0.55038050 1 0.094403 0 0.10603 0.106763 0 0.990027 0
44
+ H H10 1 0.22144630 0.48709011 0.39148730 1 0.049539 0 0.109482 0.111924 0 0.980916 0
45
+ H H11 1 0.77854102 0.51290447 0.60851175 1 0.049199 0 0.109443 0.111824 0 0.981044 0
46
+ H H12 1 0.90697327 0.57615647 0.29944950 1 0.13434 0 0.122512 0.125968 0 0.9786 0
47
+ H H13 1 0.09302193 0.42384734 0.70054313 1 0.134437 0 0.122496 0.12594 0 0.978855 0
48
+ H H14 1 0.07531467 0.58063720 0.27430251 1 0.045357 0 0.122014 0.108865 0 0.969861 0
49
+ H H15 1 0.92468907 0.41936225 0.72569670 1 0.045552 0 0.122027 0.1089 0 0.969873 0
50
+ H H16 1 0.28765363 0.39507300 0.23924737 1 0.17349 0 0.149267 0.128188 0 0.982327 0
51
+ H H17 1 0.71234233 0.60492653 0.76075336 1 0.173453 0 0.149241 0.128144 0 0.982325 0
52
+ H H18 1 0.89112072 0.36821173 0.31026657 1 0.133579 0 0.14769 0.117589 0 0.965967 0
53
+ H H19 1 0.10888640 0.63178173 0.68973931 1 0.133532 0 0.147665 0.117533 0 0.965951 0
54
+ H H20 1 0.07578845 0.10789673 0.85757244 1 0.072516 0 0.105112 0.104446 0 1.023564 0
55
+ H H21 1 0.92422306 0.89210264 0.14242649 1 0.072645 0 0.105019 0.104325 0 1.023369 0
56
+ H H22 1 0.13059193 0.94237460 0.11674038 1 0.068264 0 0.102759 0.098598 0 1.027921 0
57
+ H H23 1 0.86941993 0.05762390 0.88325988 1 0.068234 0 0.102673 0.098518 0 1.028067 0
58
+ H H24 1 0.31918979 0.01773909 0.90673744 1 0.103733 0 0.119027 0.122397 0 1.024288 0
59
+ H H25 1 0.68081949 0.98225861 0.09326100 1 0.10388 0 0.118992 0.122392 0 1.024253 0
60
+ H H26 1 0.22174537 0.15215025 0.94218088 1 0.137611 0 0.12162 0.120225 0 0.996772 0
61
+ H H27 1 0.77826425 0.84784662 0.05781642 1 0.137566 0 0.12161 0.120245 0 0.996829 0
62
+ H H28 1 0.26292356 0.18892281 0.07593241 1 0.192465 0 0.152083 0.132737 0 0.99216 0
63
+ H H29 1 0.73708572 0.81107490 0.92406542 1 0.192475 0 0.152061 0.132717 0 0.992223 0
64
+ H H30 1 0.41325916 0.84745499 0.03465246 1 0.259107 0 0.149987 0.144073 0 1.005046 0
65
+ H H31 1 0.58674784 0.15254359 0.96534565 1 0.259451 0 0.149971 0.14404 0 1.005012 0
66
+ H H32 1 0.30578929 0.18043513 0.54242784 1 0.046244 0 0.089692 0.0947 0 1.004667 0
67
+ H H33 1 0.69420861 0.81956438 0.45757189 1 0.046218 0 0.089685 0.094707 0 1.004674 0
68
+ H H34 1 0.40911139 0.03653905 0.56747709 1 0.016046 0 0.091506 0.099351 0 1.005494 0
69
+ H H35 1 0.59088782 0.96345961 0.43252131 1 0.016167 0 0.091514 0.099379 0 1.005491 0
70
+ H H36 1 0.08991707 0.22948186 0.48953594 1 0.038181 0 0.086282 0.086348 0 0.999041 0
71
+ H H37 1 0.91008112 0.77051931 0.51046588 1 0.038275 0 0.086288 0.086362 0 0.999055 0
72
+ H H38 1 0.04109773 0.12076859 0.47432830 1 0.024921 0 0.088456 0.088128 0 1.013092 0
73
+ H H39 1 0.95889560 0.87923262 0.52567634 1 0.024898 0 0.088469 0.088124 0 1.013053 0
74
+ H H40 1 0.18741690 0.91414533 0.50966165 1 0.020127 0 0.088867 0.085651 0 1.017946 0
75
+ H H41 1 0.81257511 0.08585676 0.49034060 1 0.019784 0 0.088847 0.085631 0 1.017995 0
76
+ H H42 1 0.33987966 0.87888810 0.54757011 1 0.030259 0 0.088721 0.091461 0 0.982943 0
77
+ H H43 1 0.66011144 0.12111147 0.45243218 1 0.030108 0 0.088703 0.091395 0 0.982938 0
78
+ H H44 1 0.89741121 0.19858276 0.61309584 1 0.039601 0 0.086826 0.057336 0 0.978193 0
79
+ H H45 1 0.10258955 0.80141920 0.38690904 1 0.039605 0 0.086838 0.05742 0 0.978236 0
80
+ H H46 1 0.14847169 0.85006807 0.67207319 1 0.003401 0 0.088746 0.054266 0 0.977354 0
81
+ H H47 1 0.85152130 0.14993400 0.32792887 1 0.003415 0 0.088727 0.054293 0 0.977275 0
82
+ H H48 1 0.00794468 0.17557501 0.73458626 1 0.0044 0 0.083683 0.078501 0 1.003047 0
83
+ H H49 1 0.99206134 0.82442355 0.26541576 1 0.004676 0 0.08368 0.078454 0 1.003102 0
84
+ H H50 1 0.07216024 0.26023517 0.64058471 1 0.047281 0 0.084723 0.081858 0 1.043997 0
85
+ H H51 1 0.92784258 0.73976172 0.35941950 1 0.047316 0 0.084748 0.081839 0 1.044064 0
86
+ H H52 1 0.16080983 0.96489722 0.76989265 1 0.038983 0 0.084706 0.082941 0 1.027059 0
87
+ H H53 1 0.83918939 0.03510142 0.23010946 1 0.039006 0 0.084711 0.082952 0 1.027031 0
88
+ H H54 1 0.32305479 0.91042575 0.69927772 1 0.077348 0 0.088904 0.096748 0 1.023229 0
89
+ H H55 1 0.67694546 0.08957037 0.30072157 1 0.077355 0 0.088893 0.096732 0 1.023264 0
90
+ H H56 1 0.94000405 0.01557985 0.71617669 1 0.002936 0 0.083902 0.083819 0 0.989599 0
91
+ H H57 1 0.05999088 0.98442219 0.28382748 1 0.002574 0 0.083904 0.083845 0 0.989527 0
92
+ H H58 1 0.95096737 0.99326030 0.61081133 1 0.024087 0 0.085222 0.084939 0 1.025835 0
93
+ H H59 1 0.04902619 0.00674515 0.38918997 1 0.024011 0 0.085182 0.084887 0 1.025861 0
94
+ H H60 1 0.38852524 0.58190074 0.80583652 1 0.04986 0 0.089907 0.101002 0 1.005923 0
95
+ H H61 1 0.61147615 0.41810211 0.19416188 1 0.0499 0 0.089891 0.100995 0 1.005922 0
96
+ H H62 1 0.48295199 0.51595577 0.88802128 1 0.015164 0 0.085115 0.084609 0 1.011215 0
97
+ H H63 1 0.51704780 0.48404625 0.11197822 1 0.015153 0 0.085121 0.084613 0 1.011245 0
98
+ H H64 1 0.14797306 0.58046353 0.83004500 1 0.001483 0 0.08381 0.073372 0 1.035726 0
99
+ H H65 1 0.85202513 0.41953766 0.16995497 1 0.001326 0 0.083819 0.073363 0 1.035728 0
100
+ H H66 1 0.07024916 0.51478759 0.93069800 1 0.010305 0 0.086901 0.083405 0 1.03376 0
101
+ H H67 1 0.92975228 0.48521273 0.06930087 1 0.010274 0 0.086929 0.083428 0 1.033719 0
102
+ H H68 1 0.37033887 0.41810215 0.03575045 1 0.051616 0 0.086895 0.088701 0 1.008797 0
103
+ H H69 1 0.62966092 0.58189989 0.96424719 1 0.051642 0 0.086901 0.088711 0 1.008772 0
104
+ H H70 1 0.20099395 0.42047912 0.05063951 1 0.011391 0 0.086153 0.087943 0 1.009703 0
105
+ H H71 1 0.79900881 0.57952035 0.94935802 1 0.011365 0 0.086164 0.087963 0 1.009733 0
106
+ H H72 1 0.97860607 0.72464948 0.92321375 1 0.010146 0 0.086156 0.050543 0 0.987319 0
107
+ H H73 1 0.02139183 0.27535003 0.07678660 1 0.01016 0 0.086143 0.050523 0 0.987268 0
108
+ H H74 1 0.20374245 0.56553316 0.12794659 1 -0.012508 0 0.080659 0.036241 0 1.00299 0
109
+ H H75 1 0.79625871 0.43446547 0.87205328 1 -0.012507 0 0.080667 0.036257 0 1.003 0
110
+ H H76 1 0.18620429 0.76246065 0.82295908 1 0.033978 0 0.091847 0.095592 0 0.99584 0
111
+ H H77 1 0.81379293 0.23754054 0.17704169 1 0.033974 0 0.091844 0.095636 0 0.99579 0
112
+ H H78 1 0.13554061 0.82651806 0.91864697 1 0.037461 0 0.084276 0.082688 0 1.043017 0
113
+ H H79 1 0.86445695 0.17348229 0.08135391 1 0.037484 0 0.084275 0.082709 0 1.043022 0
114
+ H H80 1 0.26418973 0.73372898 0.04010887 1 0.032488 0 0.08409 0.08192 0 1.021707 0
115
+ H H81 1 0.73581011 0.26627052 0.95989048 1 0.032441 0 0.084084 0.08192 0 1.021703 0
116
+ H H82 1 0.40899724 0.60768309 0.02900720 1 0.019892 0 0.084538 0.080814 0 1.032803 0
117
+ H H83 1 0.59100060 0.39231895 0.97099205 1 0.019896 0 0.084507 0.080805 0 1.032808 0
118
+ H H84 1 0.99602513 0.60625174 0.06980157 1 0.004099 0 0.082851 0.081213 0 1.027569 0
119
+ H H85 1 0.00397695 0.39374941 0.93019826 1 0.004064 0 0.082885 0.081289 0 1.027516 0
120
+ H H86 1 0.02690589 0.73219777 0.06428303 1 0.035349 0 0.081024 0.075488 0 1.040744 0
121
+ H H87 1 0.97309425 0.26780339 0.93571780 1 0.035373 0 0.081036 0.07552 0 1.040741 0
122
+ C C88 1 0.00440444 0.51684587 0.40988192 1 0.047898 0 -0.010809 0.081018 0 3.995721 0
123
+ C C89 1 0.99558682 0.48316047 0.59011594 1 0.054667 0 -0.010885 0.08105 0 3.995953 0
124
+ C C90 1 0.88050330 0.52379479 0.47179144 1 -0.146203 0 -0.08361 -0.122714 0 3.987154 0
125
+ C C91 1 0.11948545 0.47620821 0.52820633 1 -0.145917 0 -0.083602 -0.122761 0 3.987159 0
126
+ C C92 1 0.12389194 0.49306526 0.43889891 1 -0.024307 0 -0.083247 -0.119736 0 3.97136 0
127
+ C C93 1 0.87610047 0.50693347 0.56110144 1 -0.030734 0 -0.083128 -0.119585 0 3.971575 0
128
+ C C94 1 0.00981643 0.53104124 0.31329624 1 0.311349 0 -0.042662 -0.124732 0 3.898617 0
129
+ C C95 1 0.99018015 0.46895918 0.68669800 1 0.31106 0 -0.042658 -0.124773 0 3.899013 0
130
+ C C96 1 0.20340603 0.36438856 0.24939834 1 0.988543 0 0.160167 0.084522 0 3.909203 0
131
+ C C97 1 0.79659153 0.63561179 0.75060253 1 0.988592 0 0.160177 0.084586 0 3.909031 0
132
+ C C98 1 0.00149545 0.34821055 0.28629681 1 0.97219 0 0.153534 0.067228 0 3.948213 0
133
+ C C99 1 0.99850805 0.65178467 0.71370511 1 0.972183 0 0.153627 0.067408 0 3.948079 0
134
+ C C100 1 0.11859046 0.02861562 0.98453950 1 -0.061958 0 -0.005103 0.102284 0 3.964364 0
135
+ C C101 1 0.88142111 0.97138121 0.01545928 1 -0.061812 0 -0.005066 0.102332 0 3.964403 0
136
+ C C102 1 0.04248114 0.06043981 0.92036489 1 -0.040995 0 -0.08687 -0.127184 0 3.990676 0
137
+ C C103 1 0.95753042 0.93955704 0.07963203 1 -0.041181 0 -0.086854 -0.127105 0 3.990543 0
138
+ C C104 1 0.07468991 0.96786761 0.06473639 1 -0.032293 0 -0.091093 -0.139723 0 4.003684 0
139
+ C C105 1 0.92532263 0.03212920 0.93526282 1 -0.032346 0 -0.091114 -0.139741 0 4.00389 0
140
+ C C106 1 0.24591210 0.06030765 0.96175944 1 0.29862 0 -0.04626 -0.127274 0 3.871525 0
141
+ C C107 1 0.75409689 0.93968838 0.03823814 1 0.298761 0 -0.046115 -0.127269 0 3.871617 0
142
+ C C108 1 0.31064746 0.09744627 0.08634946 1 1.018199 0 0.172909 0.099062 0 3.864786 0
143
+ C C109 1 0.68936354 0.90254720 0.91365008 1 1.018007 0 0.173002 0.099278 0 3.864503 0
144
+ C C110 1 0.38961083 0.92097329 0.06544806 1 0.938161 0 0.169931 0.094394 0 3.857095 0
145
+ C C111 1 0.61040434 0.07902183 0.93454910 1 0.938388 0 0.170008 0.094511 0 3.85714 0
146
+ C C112 1 0.23757458 0.05951250 0.51294746 1 0.018823 0 -0.016233 0.04464 0 3.782414 0
147
+ C C113 1 0.76242178 0.94048365 0.48705260 1 0.018625 0 -0.016265 0.044608 0 3.782488 0
148
+ C C114 1 0.30258032 0.09483386 0.56931315 1 -0.013412 0 -0.158275 -0.223811 0 3.824804 0
149
+ C C115 1 0.69741729 0.90516397 0.43068695 1 -0.013277 0 -0.158269 -0.223849 0 3.824881 0
150
+ C C116 1 0.08770072 0.14323267 0.51625564 1 -0.051565 0 -0.159452 -0.216093 0 3.849188 0
151
+ C C117 1 0.91229684 0.85676767 0.48374647 1 -0.051633 0 -0.159476 -0.216053 0 3.84918 0
152
+ C C118 1 0.23372182 0.93915848 0.55024545 1 -0.041824 0 -0.165961 -0.229921 0 3.887193 0
153
+ C C119 1 0.76627191 0.06083937 0.44975666 1 -0.0414 0 -0.165888 -0.229777 0 3.887194 0
154
+ C C120 1 0.21830211 0.09170031 0.66560163 1 0.040715 0 -0.016895 0.041284 0 3.786874 0
155
+ C C121 1 0.78169608 0.90830087 0.33439958 1 0.040805 0 -0.016902 0.041262 0 3.786845 0
156
+ C C122 1 0.00357594 0.13907486 0.61133876 1 -0.003566 0 -0.092609 0.040418 0 3.857106 0
157
+ C C123 1 0.99642613 0.86092627 0.38866292 1 -0.003504 0 -0.092627 0.040145 0 3.857368 0
158
+ C C124 1 0.14985587 0.93648609 0.64546435 1 0.041514 0 -0.090481 0.047294 0 3.843441 0
159
+ C C125 1 0.85013877 0.06351430 0.35453585 1 0.041459 0 -0.090487 0.047231 0 3.843363 0
160
+ C C126 1 0.06962105 0.17439179 0.66663890 1 -0.062183 0 -0.165521 -0.221016 0 3.882772 0
161
+ C C127 1 0.93037886 0.82560515 0.33336402 1 -0.062576 0 -0.165518 -0.220872 0 3.882599 0
162
+ C C128 1 0.21741378 0.97029230 0.70102164 1 -0.086287 0 -0.168143 -0.229241 0 3.860919 0
163
+ C C129 1 0.78258446 0.02970635 0.29897942 1 -0.086308 0 -0.168135 -0.229225 0 3.860901 0
164
+ C C130 1 0.00154775 0.01865866 0.64829521 1 -0.008509 0 -0.166816 -0.210031 0 3.88759 0
165
+ C C131 1 0.99844684 0.98134423 0.35170824 1 -0.008055 0 -0.166745 -0.209924 0 3.887481 0
166
+ C C132 1 0.31615229 0.06856650 0.41749018 1 1.557196 0 0.204546 0.56669 0 4.129596 0
167
+ C C133 1 0.68384303 0.93143218 0.58251145 1 1.556958 0 0.204655 0.566945 0 4.129445 0
168
+ C C134 1 0.28920385 0.13079576 0.71433066 1 1.48201 0 0.208107 0.574444 0 4.095019 0
169
+ C C135 1 0.71079885 0.86920624 0.28566826 1 1.482012 0 0.2081 0.574484 0 4.09508 0
170
+ C C136 1 0.28385979 0.49401362 0.92015916 1 0.003699 0 -0.016597 0.048197 0 3.771746 0
171
+ C C137 1 0.71613971 0.50598673 0.07983885 1 0.003597 0 -0.016657 0.048128 0 3.771729 0
172
+ C C138 1 0.37856195 0.56460917 0.87696800 1 -0.002617 0 -0.165139 -0.228154 0 3.86666 0
173
+ C C139 1 0.62143720 0.43539202 0.12303054 1 -0.002633 0 -0.165115 -0.228133 0 3.866634 0
174
+ C C140 1 0.13929564 0.56416767 0.90122273 1 -0.022011 0 -0.162702 -0.219807 0 3.863923 0
175
+ C C141 1 0.86070386 0.43583267 0.09877652 1 -0.021835 0 -0.162689 -0.219741 0 3.863815 0
176
+ C C142 1 0.26954212 0.47025794 0.02016021 1 -0.040618 0 -0.166155 -0.225008 0 3.877075 0
177
+ C C143 1 0.73045899 0.52974324 0.97983795 1 -0.040383 0 -0.166166 -0.225026 0 3.877144 0
178
+ C C144 1 0.32140097 0.67694184 0.91406012 1 0.010625 0 -0.018664 0.043189 0 3.785669 0
179
+ C C145 1 0.67859813 0.32306189 0.08593732 1 0.010385 0 -0.018676 0.04322 0 3.785905 0
180
+ C C146 1 0.08075125 0.67624270 0.93808350 1 0.05231 0 -0.089538 0.054025 0 3.844005 0
181
+ C C147 1 0.91924825 0.32375764 0.06191637 1 0.052302 0 -0.089585 0.054013 0 3.843973 0
182
+ C C148 1 0.21169523 0.58307572 0.05657147 1 0.029122 0 -0.095088 0.045864 0 3.857246 0
183
+ C C149 1 0.78830393 0.41692546 0.94342892 1 0.028968 0 -0.095081 0.045872 0 3.857316 0
184
+ C C150 1 0.17687010 0.74478331 0.89433143 1 -0.040881 0 -0.159871 -0.216061 0 3.836776 0
185
+ C C151 1 0.82312711 0.25521789 0.10566872 1 -0.040882 0 -0.159869 -0.21616 0 3.836794 0
186
+ C C152 1 0.30672093 0.65304236 0.01391893 1 -0.045097 0 -0.168414 -0.225146 0 3.890398 0
187
+ C C153 1 0.69327858 0.34695799 0.98607971 1 -0.04483 0 -0.168361 -0.225113 0 3.890388 0
188
+ C C154 1 0.06850438 0.65201458 0.03758746 1 -0.064817 0 -0.16934 -0.214813 0 3.883528 0
189
+ C C155 1 0.93149610 0.34798574 0.96241284 1 -0.064804 0 -0.169387 -0.21496 0 3.883614 0
190
+ C C156 1 0.33504207 0.38555155 0.87963961 1 1.537384 0 0.195475 0.566527 0 4.13413 0
191
+ C C157 1 0.66495869 0.61445048 0.12035659 1 1.537309 0 0.195446 0.566483 0 4.134047 0
192
+ C C158 1 0.41210390 0.74929692 0.86878362 1 1.543318 0 0.196778 0.562631 0 4.149305 0
193
+ C C159 1 0.58789943 0.25070592 0.13121315 1 1.543235 0 0.196695 0.562432 0 4.14936 0
194
+ N N160 1 0.21758305 0.26439794 0.23396536 1 -0.753145 0 -0.240026 -0.208795 0 3.436007 0
195
+ N N161 1 0.78241646 0.73560237 0.76603761 1 -0.753173 0 -0.24 -0.208781 0 3.435825 0
196
+ N N162 1 0.08925116 0.25340220 0.25734506 1 -0.684777 0 -0.224331 -0.191197 0 3.176659 0
197
+ N N163 1 0.91075103 0.74659385 0.74265944 1 -0.684691 0 -0.224376 -0.191251 0 3.176592 0
198
+ N N164 1 0.06808892 0.42101692 0.28170830 1 -1.249211 0 -0.233007 0.017444 0 3.751059 0
199
+ N N165 1 0.93190869 0.57898090 0.71829305 1 -1.249197 0 -0.233022 0.017324 0 3.750962 0
200
+ N N166 1 0.37948632 0.03678013 0.14721980 1 -0.733845 0 -0.229513 -0.171676 0 3.42211 0
201
+ N N167 1 0.62051844 0.96321678 0.85277907 1 -0.733786 0 -0.229597 -0.171852 0 3.421865 0
202
+ N N168 1 0.42891190 0.92557166 0.13425126 1 -0.75647 0 -0.243059 -0.198589 0 3.459752 0
203
+ N N169 1 0.57109160 0.07442355 0.86575066 1 -0.756757 0 -0.243017 -0.198555 0 3.459842 0
204
+ N N170 1 0.31474555 0.02789017 0.03390865 1 -1.264342 0 -0.228092 0.032734 0 3.754586 0
205
+ N N171 1 0.68526150 0.97210588 0.96609056 1 -1.264532 0 -0.228207 0.032567 0 3.754858 0
206
+ O O172 1 0.31179540 0.00916350 0.36606429 1 -1.201659 0 -0.332198 -0.582615 0 2.265256 0
207
+ O O173 1 0.68819599 0.99083776 0.63393700 1 -1.20168 0 -0.332245 -0.582751 0 2.265353 0
208
+ O O174 1 0.37859988 0.13965183 0.38937578 1 -1.168712 0 -0.329566 -0.54089 0 2.19044 0
209
+ O O175 1 0.62139803 0.86034766 0.61062643 1 -1.168598 0 -0.329662 -0.541067 0 2.190398 0
210
+ O O176 1 0.26141123 0.23673389 0.71130084 1 -1.144298 0 -0.333057 -0.56144 0 2.186397 0
211
+ O O177 1 0.73859307 0.76326897 0.28869326 1 -1.144229 0 -0.333048 -0.561474 0 2.1865 0
212
+ O O178 1 0.38072117 0.05864427 0.75524969 1 -1.186641 0 -0.332216 -0.574463 0 2.361773 0
213
+ O O179 1 0.61928696 0.94136104 0.24474814 1 -1.186714 0 -0.33222 -0.574441 0 2.361695 0
214
+ O O180 1 0.40077405 0.38908793 0.79862783 1 -1.15698 0 -0.352948 -0.563724 0 2.1757 0
215
+ O O181 1 0.59922212 0.61091585 0.20136709 1 -1.156833 0 -0.352956 -0.563711 0 2.17555 0
216
+ O O182 1 0.30783235 0.29833396 0.92346560 1 -1.193087 0 -0.338167 -0.585769 0 2.161275 0
217
+ O O183 1 0.69217070 0.70166719 0.07653218 1 -1.193185 0 -0.338107 -0.58572 0 2.161381 0
218
+ O O184 1 0.41950078 0.81833899 0.90944365 1 -1.19913 0 -0.338199 -0.583945 0 2.194613 0
219
+ O O185 1 0.58050953 0.18165614 0.09056004 1 -1.199075 0 -0.33813 -0.583793 0 2.194773 0
220
+ O O186 1 0.47406461 0.74069427 0.78837813 1 -1.167616 0 -0.338446 -0.556989 0 2.212408 0
221
+ O O187 1 0.52592997 0.25930867 0.21161912 1 -1.167585 0 -0.338423 -0.556912 0 2.212191 0
222
+ O O188 1 0.61282859 0.19994410 0.65134837 1 -1.231179 0 -0.576395 -0.742895 0 2.014846 0
223
+ O O189 1 0.38717057 0.80005708 0.34865141 1 -1.231182 0 -0.57643 -0.742977 0 2.014844 0
qmof_database/relaxed_structures/qmof-45eb13a.cif ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH17C19SN3O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.51462246
5
+ _cell_length_b 11.59682805
6
+ _cell_length_c 27.27517520
7
+ _cell_angle_alpha 101.02787910
8
+ _cell_angle_beta 89.99981052
9
+ _cell_angle_gamma 90.00041028
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH17C19SN3O7
12
+ _chemical_formula_sum 'Mn4 H68 C76 S4 N12 O28'
13
+ _cell_volume 2643.48961938
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.36628813 0.74490315 0.80281907 1 1.508728 4.551294 0.596534 0.917118 4.680412 2.360039 4.479
35
+ Mn Mn1 1 0.86629564 0.75509788 0.69717898 1 1.50877 4.55124 0.596403 0.917041 4.680376 2.360208 4.479
36
+ Mn Mn2 1 0.63371357 0.25509619 0.19718175 1 1.508822 4.551245 0.596483 0.917054 4.68039 2.360203 4.479
37
+ Mn Mn3 1 0.13370959 0.24490501 0.30281920 1 1.508695 4.551238 0.596433 0.917064 4.680361 2.36019 4.479
38
+ H H4 1 0.11059131 0.75635746 0.85494303 1 0.658875 0.000985 0.283287 0.362115 0.001167 0.998039 0.002
39
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+ C C145 1 0.81777734 0.11263297 0.65662434 1 -0.019523 0.001094 -0.083259 -0.182817 0.000489 3.951752 0.0
180
+ C C146 1 0.68222150 0.61263038 0.15662234 1 -0.019432 0.001093 -0.083078 -0.182609 0.000489 3.951762 0.0
181
+ C C147 1 0.18222789 0.88737688 0.34338029 1 -0.019833 0.001094 -0.083108 -0.182656 0.000489 3.952293 0.0
182
+ S S148 1 0.84511354 0.06067733 0.88890151 1 2.970777 0.000251 0.55239 1.083653 0.000227 5.987176 0.0
183
+ S S149 1 0.34511230 0.43932652 0.61109923 1 2.970772 0.000251 0.552396 1.083543 0.000228 5.987407 0.0
184
+ S S150 1 0.15488699 0.93932027 0.11109843 1 2.97025 0.000251 0.552346 1.083611 0.000227 5.987382 0.0
185
+ S S151 1 0.65488000 0.56067809 0.38890202 1 2.970506 0.000251 0.552275 1.083497 0.000227 5.987216 0.0
186
+ N N152 1 0.87199156 0.91931337 0.88086770 1 -1.355 0.001192 -0.465578 -0.472962 0.000367 3.522171 0.0
187
+ N N153 1 0.37199025 0.58068417 0.61913152 1 -1.355426 0.001192 -0.465579 -0.473063 0.000366 3.522507 0.0
188
+ N N154 1 0.12801132 0.08068247 0.11913246 1 -1.355017 0.001192 -0.465623 -0.473024 0.000367 3.522445 0.0
189
+ N N155 1 0.62801028 0.41931345 0.38086659 1 -1.355392 0.001192 -0.465565 -0.472885 0.000367 3.522335 0.0
190
+ N N156 1 0.36607534 0.93664336 0.79869095 1 -1.260348 0.049894 -0.315522 -0.253586 0.033605 3.494741 0.015
191
+ N N157 1 0.86607036 0.56335587 0.70131062 1 -1.260335 0.049892 -0.315581 -0.253635 0.033607 3.49497 0.015
192
+ N N158 1 0.63392166 0.06335510 0.20130979 1 -1.260417 0.049895 -0.315495 -0.253621 0.033604 3.494775 0.015
193
+ N N159 1 0.13391373 0.43664878 0.29868771 1 -1.260542 0.049903 -0.315471 -0.253498 0.033606 3.49495 0.015
194
+ N N160 1 0.38156324 0.55145391 0.80506656 1 -1.24365 0.050562 -0.312237 -0.235682 0.034123 3.468839 0.019
195
+ N N161 1 0.88156327 0.94855066 0.69493654 1 -1.243672 0.050569 -0.31226 -0.235709 0.034123 3.468748 0.019
196
+ N N162 1 0.61843846 0.44854631 0.19493543 1 -1.243859 0.050582 -0.312276 -0.235741 0.034125 3.468651 0.019
197
+ N N163 1 0.11844078 0.05145041 0.30506699 1 -1.243597 0.050559 -0.312226 -0.235629 0.034123 3.468829 0.019
198
+ O O164 1 0.61414061 0.73893289 0.78989834 1 -1.215357 0.063678 -0.305986 -0.551674 0.044471 2.342246 0.028
199
+ O O165 1 0.11413424 0.76109148 0.71010265 1 -1.21468 0.063702 -0.306062 -0.551961 0.044491 2.340887 0.028
200
+ O O166 1 0.38585874 0.26107439 0.21010057 1 -1.215377 0.063681 -0.305924 -0.551569 0.044471 2.34208 0.028
201
+ O O167 1 0.88586042 0.23891753 0.28989897 1 -1.215136 0.063683 -0.305876 -0.551552 0.04447 2.341699 0.028
202
+ O O168 1 0.85634316 0.80569339 0.77949213 1 -1.211481 0.066653 -0.297508 -0.549033 0.047631 2.360559 0.034
203
+ O O169 1 0.35633250 0.69430937 0.72050387 1 -1.211591 0.066657 -0.297381 -0.548707 0.047626 2.361275 0.034
204
+ O O170 1 0.14366089 0.19430685 0.22050693 1 -1.211429 0.066663 -0.297557 -0.549027 0.047634 2.360709 0.034
205
+ O O171 1 0.64366803 0.30569089 0.27949372 1 -1.2115 0.066668 -0.29744 -0.548755 0.047631 2.360851 0.034
206
+ O O172 1 0.77129383 0.08619079 0.84442471 1 -1.31428 0.000307 -0.316585 -0.540217 9e-06 2.187467 0.0
207
+ O O173 1 0.27128718 0.41381094 0.65557630 1 -1.314339 0.000307 -0.316544 -0.540112 9e-06 2.187376 0.0
208
+ O O174 1 0.22871257 0.91380328 0.15557567 1 -1.314182 0.000307 -0.316536 -0.540168 9e-06 2.187242 0.0
209
+ O O175 1 0.72871687 0.58619284 0.34442159 1 -1.314116 0.000307 -0.316533 -0.540197 9e-06 2.186961 0.0
210
+ O O176 1 0.99488429 0.11274213 0.90601385 1 -1.324241 0.000138 -0.325252 -0.552302 1.8e-05 2.167807 0.0
211
+ O O177 1 0.49488155 0.38725719 0.59398635 1 -1.324155 0.000138 -0.325255 -0.552276 1.8e-05 2.167688 0.0
212
+ O O178 1 0.00511741 0.88725282 0.09398660 1 -1.323937 0.000138 -0.325198 -0.55227 1.8e-05 2.167897 0.0
213
+ O O179 1 0.50512250 0.61274570 0.40601183 1 -1.324252 0.000138 -0.32518 -0.55223 1.8e-05 2.168202 0.0
214
+ O O180 1 0.86484683 0.19390025 0.08581756 1 -1.167064 0.005212 -0.326297 -0.565421 0.003101 2.196286 0.004
215
+ O O181 1 0.36483875 0.30610035 0.41418309 1 -1.167077 0.005213 -0.326226 -0.565367 0.003102 2.196374 0.004
216
+ O O182 1 0.13515252 0.80609999 0.91418223 1 -1.167043 0.005212 -0.326316 -0.565457 0.003101 2.196148 0.004
217
+ O O183 1 0.63515825 0.69389991 0.58581524 1 -1.167131 0.005212 -0.326287 -0.565464 0.0031 2.196349 0.004
218
+ O O184 1 0.61465245 0.20798105 0.11433402 1 -1.20713 0.053779 -0.311698 -0.570282 0.03951 2.307938 0.025
219
+ O O185 1 0.11464218 0.29202183 0.38566635 1 -1.207136 0.053779 -0.311676 -0.570279 0.039509 2.30772 0.025
220
+ O O186 1 0.38534925 0.79201919 0.88566613 1 -1.207196 0.053787 -0.311659 -0.570265 0.039513 2.30802 0.025
221
+ O O187 1 0.88535482 0.70797930 0.61433242 1 -1.207114 0.05379 -0.311684 -0.570338 0.039512 2.307734 0.025
222
+ O O188 1 0.11902980 0.72875478 0.81760726 1 -1.327125 0.065359 -0.58471 -0.780787 0.047514 2.193045 0.03
223
+ O O189 1 0.61902705 0.77123541 0.68238612 1 -1.327925 0.06535 -0.584795 -0.780791 0.0475 2.193252 0.03
224
+ O O190 1 0.88096838 0.27124809 0.18239275 1 -1.327578 0.065361 -0.584691 -0.780782 0.047515 2.193076 0.03
225
+ O O191 1 0.38094999 0.22874384 0.31760386 1 -1.327299 0.065367 -0.584677 -0.780839 0.047523 2.193006 0.03
qmof_database/relaxed_structures/qmof-4607b04.cif ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH14C16(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.57840243
5
+ _cell_length_b 10.32556868
6
+ _cell_length_c 22.01581034
7
+ _cell_angle_alpha 89.99984495
8
+ _cell_angle_beta 89.99989614
9
+ _cell_angle_gamma 103.39851603
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH14C16(NO)4
12
+ _chemical_formula_sum 'Zn4 H56 C64 N16 O16'
13
+ _cell_volume 1897.01403108
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 0.36073487 0.41333043 0.60190977 1 1.249952 0 0.694515 0.767556 0 2.404962 0
35
+ Zn Zn1 1 0.13926465 0.58666778 0.10191043 1 1.249902 0 0.694494 0.767533 0 2.40494 0
36
+ Zn Zn2 1 0.63926465 0.58666911 0.39809058 1 1.249895 0 0.694495 0.767539 0 2.404967 0
37
+ Zn Zn3 1 0.86073631 0.41333275 0.89809038 1 1.249949 0 0.694484 0.76749 0 2.405022 0
38
+ H H4 1 0.18604122 0.43297550 0.97966562 1 0.206208 0 0.139343 0.119649 0 1.017361 0
39
+ H H5 1 0.31395841 0.56702106 0.47966618 1 0.206248 0 0.13935 0.119665 0 1.017348 0
40
+ H H6 1 0.81395865 0.56702105 0.02033428 1 0.206234 0 0.139347 0.119671 0 1.017357 0
41
+ H H7 1 0.68604344 0.43297849 0.52033418 1 0.206249 0 0.139369 0.119706 0 1.017336 0
42
+ H H8 1 0.46050628 0.79226127 0.05285816 1 0.136219 0 0.122049 0.12139 0 1.015871 0
43
+ H H9 1 0.03949281 0.20773032 0.55285709 1 0.136446 0 0.122033 0.121387 0 1.015837 0
44
+ H H10 1 0.53949510 0.20773230 0.94714265 1 0.136468 0 0.122049 0.121396 0 1.015824 0
45
+ H H11 1 0.96050733 0.79226723 0.44714191 1 0.136444 0 0.122034 0.121378 0 1.01585 0
46
+ H H12 1 0.59747551 0.73765788 0.94189197 1 0.16017 0 0.12646 0.14249 0 1.026409 0
47
+ H H13 1 0.90252579 0.26234168 0.44189195 1 0.160179 0 0.12645 0.142472 0 1.026424 0
48
+ H H14 1 0.40252518 0.26234166 0.05810793 1 0.160181 0 0.126459 0.142488 0 1.026402 0
49
+ H H15 1 0.09747634 0.73765886 0.55810750 1 0.160208 0 0.12646 0.142483 0 1.026396 0
50
+ H H16 1 0.36402281 0.39733279 0.89260224 1 0.083788 0 0.115806 0.095254 0 0.998026 0
51
+ H H17 1 0.13597678 0.60266636 0.39260288 1 0.083811 0 0.115821 0.095262 0 0.998009 0
52
+ H H18 1 0.63597644 0.60266575 0.10739721 1 0.083806 0 0.115824 0.095269 0 0.998013 0
53
+ H H19 1 0.86402534 0.39733418 0.60739748 1 0.083821 0 0.115827 0.095257 0 0.998021 0
54
+ H H20 1 0.54024015 0.52342404 0.87555071 1 0.134036 0 0.115714 0.114583 0 1.012939 0
55
+ H H21 1 0.95975897 0.47657499 0.37555174 1 0.134027 0 0.115732 0.114579 0 1.012889 0
56
+ H H22 1 0.45975965 0.47657649 0.12444919 1 0.134038 0 0.115715 0.114575 0 1.01295 0
57
+ H H23 1 0.04024055 0.52342455 0.62444907 1 0.134027 0 0.115728 0.11457 0 1.012917 0
58
+ H H24 1 0.20033223 0.56633513 0.85728575 1 0.139457 0 0.114232 0.107376 0 1.027806 0
59
+ H H25 1 0.29966526 0.43366427 0.35728558 1 0.13926 0 0.114211 0.107305 0 1.027851 0
60
+ H H26 1 0.79966613 0.43366441 0.14271415 1 0.139251 0 0.114207 0.107305 0 1.027863 0
61
+ H H27 1 0.70033337 0.56633626 0.64271432 1 0.13923 0 0.114214 0.107345 0 1.027828 0
62
+ H H28 1 0.38074007 0.65918292 0.82408267 1 0.067187 0 0.122933 0.108162 0 0.944752 0
63
+ H H29 1 0.11925709 0.34081472 0.32408456 1 0.067148 0 0.122946 0.108156 0 0.944767 0
64
+ H H30 1 0.61925890 0.34081463 0.17591632 1 0.067144 0 0.122946 0.108163 0 0.944751 0
65
+ H H31 1 0.88074127 0.65918481 0.67591625 1 0.06717 0 0.122953 0.108179 0 0.944738 0
66
+ H H32 1 0.42821230 0.60354654 0.71775592 1 0.151192 0 0.142132 0.11255 0 0.98689 0
67
+ H H33 1 0.07178735 0.39644987 0.21775641 1 0.151158 0 0.142141 0.112558 0 0.986902 0
68
+ H H34 1 0.57178612 0.39644902 0.28224444 1 0.151399 0 0.142124 0.112555 0 0.98688 0
69
+ H H35 1 0.92821074 0.60354867 0.78224349 1 0.151442 0 0.142119 0.112547 0 0.986881 0
70
+ H H36 1 0.13294126 0.29826256 0.82157615 1 0.167431 0 0.12233 0.130775 0 1.045578 0
71
+ H H37 1 0.36705681 0.70173411 0.32157605 1 0.167468 0 0.122341 0.130813 0 1.045561 0
72
+ H H38 1 0.86705977 0.70173400 0.17842375 1 0.167454 0 0.122336 0.130798 0 1.045565 0
73
+ H H39 1 0.63294217 0.29826344 0.67842431 1 0.167462 0 0.122341 0.130819 0 1.045539 0
74
+ H H40 1 0.15325654 0.20968811 0.70167828 1 0.112073 0 0.125495 0.131801 0 0.991175 0
75
+ H H41 1 0.34673704 0.79031138 0.20167898 1 0.112113 0 0.125476 0.131773 0 0.991153 0
76
+ H H42 1 0.84673894 0.79030943 0.29832117 1 0.112122 0 0.125469 0.131773 0 0.991177 0
77
+ H H43 1 0.65325809 0.20968915 0.79832228 1 0.112161 0 0.125481 0.131804 0 0.991165 0
78
+ H H44 1 0.72306155 0.77475510 0.55590475 1 0.092967 0 0.097039 0.093489 0 1.06416 0
79
+ H H45 1 0.77693365 0.22524119 0.05590668 1 0.09293 0 0.097018 0.093458 0 1.064218 0
80
+ H H46 1 0.27693392 0.22524244 0.44409334 1 0.092917 0 0.09701 0.093436 0 1.064235 0
81
+ H H47 1 0.22306471 0.77475834 0.94409414 1 0.092932 0 0.097011 0.093455 0 1.064213 0
82
+ H H48 1 0.86939759 0.00589701 0.53152589 1 0.089149 0 0.098489 0.095209 0 1.014686 0
83
+ H H49 1 0.63060010 0.99409946 0.03152830 1 0.089107 0 0.098508 0.095238 0 1.014668 0
84
+ H H50 1 0.13060022 0.99410054 0.46847220 1 0.089097 0 0.098514 0.09524 0 1.014666 0
85
+ H H51 1 0.36940031 0.00589909 0.96847251 1 0.089041 0 0.098497 0.09523 0 1.014665 0
86
+ H H52 1 0.73513348 0.19450973 0.54809663 1 0.074443 0 0.096114 0.087609 0 1.051408 0
87
+ H H53 1 0.76486698 0.80548862 0.04809692 1 0.074345 0 0.096143 0.087633 0 1.051418 0
88
+ H H54 1 0.26486693 0.80548882 0.45190372 1 0.074361 0 0.09615 0.087656 0 1.051313 0
89
+ H H55 1 0.23513974 0.19451591 0.95190343 1 0.074396 0 0.096171 0.087694 0 1.051371 0
90
+ H H56 1 0.31302874 0.91810753 0.61138584 1 0.113514 0 0.102801 0.108935 0 1.019179 0
91
+ H H57 1 0.18697093 0.08189559 0.11138483 1 0.113303 0 0.10278 0.108902 0 1.019192 0
92
+ H H58 1 0.68697071 0.08189599 0.38861497 1 0.113302 0 0.102779 0.108904 0 1.019173 0
93
+ H H59 1 0.81303141 0.91810992 0.88861598 1 0.113327 0 0.102804 0.108946 0 1.019163 0
94
+ C C60 1 0.27958926 0.52278673 0.98644747 1 0.956414 0 0.15087 0.105056 0 3.877684 0
95
+ C C61 1 0.22041149 0.47720978 0.48644731 1 0.955973 0 0.150897 0.105085 0 3.877565 0
96
+ C C62 1 0.72041177 0.47720983 0.01355288 1 0.955979 0 0.150864 0.10503 0 3.877601 0
97
+ C C63 1 0.77959036 0.52278976 0.51355260 1 0.95598 0 0.150833 0.104952 0 3.877597 0
98
+ C C64 1 0.42676689 0.70944412 0.02163703 1 0.390211 0 -0.002504 -0.045329 0 4.00897 0
99
+ C C65 1 0.07323378 0.29055267 0.52163673 1 0.390065 0 -0.002505 -0.045304 0 4.009015 0
100
+ C C66 1 0.57323352 0.29055442 0.97836333 1 0.390002 0 -0.002503 -0.045307 0 4.008953 0
101
+ C C67 1 0.92676808 0.70944688 0.47836272 1 0.389971 0 -0.00251 -0.045339 0 4.009072 0
102
+ C C68 1 0.49262462 0.68601082 0.96703670 1 0.287357 0 0.002179 -0.108399 0 3.88927 0
103
+ C C69 1 0.00737654 0.31398682 0.46703689 1 0.28735 0 0.002178 -0.10843 0 3.889242 0
104
+ C C70 1 0.50737607 0.31398872 0.03296320 1 0.287371 0 0.002167 -0.108447 0 3.889272 0
105
+ C C71 1 0.99262415 0.68601272 0.53296256 1 0.287303 0 0.002183 -0.108409 0 3.889214 0
106
+ C C72 1 0.41263014 0.50465217 0.88718559 1 0.281094 0 -0.048103 -0.087596 0 3.838083 0
107
+ C C73 1 0.08736804 0.49534602 0.38718640 1 0.28108 0 -0.048136 -0.087595 0 3.837938 0
108
+ C C74 1 0.58736911 0.49534637 0.11281431 1 0.280734 0 -0.048148 -0.087633 0 3.838092 0
109
+ C C75 1 0.91263175 0.50465451 0.61281441 1 0.28108 0 -0.048139 -0.087568 0 3.837976 0
110
+ C C76 1 0.31678202 0.55920392 0.83847560 1 0.280155 0 -0.045723 -0.086372 0 3.849289 0
111
+ C C77 1 0.18321272 0.44079362 0.33847595 1 0.280379 0 -0.045676 -0.086274 0 3.849167 0
112
+ C C78 1 0.68321346 0.44079362 0.16152431 1 0.280724 0 -0.045679 -0.086314 0 3.849259 0
113
+ C C79 1 0.81678303 0.55920492 0.66152395 1 0.280379 0 -0.045706 -0.086397 0 3.849295 0
114
+ C C80 1 0.35265179 0.50703504 0.72890572 1 0.976073 0 0.144153 0.090945 0 3.920941 0
115
+ C C81 1 0.14734716 0.49296327 0.22890604 1 0.976088 0 0.144139 0.090968 0 3.921083 0
116
+ C C82 1 0.64734835 0.49296251 0.27109418 1 0.975845 0 0.144153 0.090951 0 3.920999 0
117
+ C C83 1 0.85265003 0.50703626 0.77109386 1 0.975811 0 0.144151 0.09094 0 3.920926 0
118
+ C C84 1 0.19696449 0.34537625 0.78197320 1 0.279012 0 -0.001555 -0.108014 0 3.905014 0
119
+ C C85 1 0.30303267 0.65462069 0.28197320 1 0.27904 0 -0.001495 -0.10801 0 3.904943 0
120
+ C C86 1 0.80303538 0.65462030 0.21802716 1 0.279046 0 -0.001466 -0.107975 0 3.904908 0
121
+ C C87 1 0.69696630 0.34537686 0.71802716 1 0.279034 0 -0.001548 -0.108077 0 3.904903 0
122
+ C C88 1 0.20603752 0.30424535 0.72303694 1 0.432029 0 0.001131 -0.030546 0 3.98494 0
123
+ C C89 1 0.29395681 0.69575299 0.22303689 1 0.43206 0 0.001174 -0.030442 0 3.984855 0
124
+ C C90 1 0.79396029 0.69575220 0.27696342 1 0.432057 0 0.001147 -0.030481 0 3.98481 0
125
+ C C91 1 0.70603922 0.30424653 0.77696392 1 0.43196 0 0.001181 -0.030487 0 3.984821 0
126
+ C C92 1 0.41903861 0.69207505 0.59946997 1 1.548881 0 0.194565 0.554801 0 4.234869 0
127
+ C C93 1 0.08095942 0.30792616 0.09946966 1 1.548955 0 0.194636 0.554985 0 4.23464 0
128
+ C C94 1 0.58096084 0.30792847 0.40053039 1 1.54898 0 0.194605 0.554882 0 4.234774 0
129
+ C C95 1 0.91904003 0.69207736 0.90052889 1 1.548792 0 0.194598 0.554915 0 4.23467 0
130
+ C C96 1 0.50983414 0.83158763 0.58583646 1 -0.067305 0 -0.026054 -0.04692 0 3.990005 0
131
+ C C97 1 0.99015990 0.16841342 0.08583831 1 -0.067155 0 -0.026108 -0.047069 0 3.990062 0
132
+ C C98 1 0.49016127 0.16841389 0.41416117 1 -0.067167 0 -0.026072 -0.047041 0 3.990101 0
133
+ C C99 1 0.00984072 0.83159010 0.91416069 1 -0.067274 0 -0.026093 -0.046962 0 3.990014 0
134
+ C C100 1 0.66692269 0.85756037 0.56344566 1 -0.02318 0 -0.084733 -0.078886 0 3.95748 0
135
+ C C101 1 0.83307445 0.14243885 0.06344765 1 -0.023228 0 -0.08467 -0.078764 0 3.957517 0
136
+ C C102 1 0.33307478 0.14244015 0.43655288 1 -0.023265 0 -0.084683 -0.078758 0 3.957525 0
137
+ C C103 1 0.16692651 0.85756168 0.93655316 1 -0.023238 0 -0.084675 -0.078798 0 3.957526 0
138
+ C C104 1 0.74824085 0.98751391 0.54992481 1 -0.120629 0 -0.094252 -0.088709 0 4.017176 0
139
+ C C105 1 0.75175871 0.01248542 0.04992748 1 -0.120161 0 -0.094317 -0.088833 0 4.017238 0
140
+ C C106 1 0.25176128 0.01248663 0.45007328 1 -0.120305 0 -0.094299 -0.088772 0 4.017219 0
141
+ C C107 1 0.24824459 0.98751513 0.95007378 1 -0.120001 0 -0.094289 -0.088755 0 4.017122 0
142
+ C C108 1 0.67371520 0.09257529 0.55897890 1 -0.008431 0 -0.083762 -0.088975 0 3.971151 0
143
+ C C109 1 0.82628636 0.90742298 0.05897947 1 -0.008648 0 -0.083744 -0.088894 0 3.97115 0
144
+ C C110 1 0.32628693 0.90742525 0.44102055 1 -0.008467 0 -0.083756 -0.088999 0 3.971125 0
145
+ C C111 1 0.17371865 0.09257956 0.94102089 1 -0.008905 0 -0.08381 -0.089125 0 3.971197 0
146
+ C C112 1 0.51643350 0.06779076 0.58133291 1 -0.016013 0 -0.021688 -0.037122 0 3.98285 0
147
+ C C113 1 0.98356586 0.93220835 0.08133288 1 -0.016017 0 -0.021693 -0.037215 0 3.982988 0
148
+ C C114 1 0.48356630 0.93220978 0.41866700 1 -0.016015 0 -0.021718 -0.037131 0 3.982935 0
149
+ C C115 1 0.01643799 0.06779419 0.91866657 1 -0.015944 0 -0.021635 -0.036932 0 3.982765 0
150
+ C C116 1 0.43249846 0.17808796 0.59132296 1 1.515017 0 0.194739 0.559482 0 4.209568 0
151
+ C C117 1 0.06750278 0.82191630 0.09132292 1 1.514946 0 0.194724 0.559502 0 4.209493 0
152
+ C C118 1 0.56750388 0.82191755 0.40867694 1 1.514953 0 0.194684 0.559448 0 4.209466 0
153
+ C C119 1 0.93250010 0.17809121 0.90867790 1 1.515039 0 0.194738 0.559387 0 4.209804 0
154
+ C C120 1 0.43538548 0.93710217 0.59440254 1 -0.029619 0 -0.077242 -0.100317 0 3.938335 0
155
+ C C121 1 0.06461258 0.06289908 0.09440391 1 -0.029559 0 -0.07722 -0.100222 0 3.938236 0
156
+ C C122 1 0.56461226 0.06289936 0.40559601 1 -0.029602 0 -0.07722 -0.10027 0 3.938264 0
157
+ C C123 1 0.93539325 0.93710645 0.90559690 1 -0.02942 0 -0.07728 -0.100459 0 3.938339 0
158
+ N N124 1 0.29087756 0.47399191 0.78484738 1 -1.234098 0 -0.239898 0.048009 0 3.781848 0
159
+ N N125 1 0.20911986 0.52600601 0.28484716 1 -1.234166 0 -0.239949 0.047964 0 3.781827 0
160
+ N N126 1 0.70912141 0.52600564 0.21515343 1 -1.234158 0 -0.239929 0.048021 0 3.781823 0
161
+ N N127 1 0.79087733 0.47399352 0.71515275 1 -1.234107 0 -0.239916 0.04802 0 3.781877 0
162
+ N N128 1 0.30294590 0.40630111 0.69039848 1 -1.236144 0 -0.360572 -0.288678 0 3.643157 0
163
+ N N129 1 0.19705187 0.59369648 0.19039909 1 -1.236161 0 -0.360611 -0.288788 0 3.643369 0
164
+ N N130 1 0.69705280 0.59369545 0.30960188 1 -1.236155 0 -0.360638 -0.28882 0 3.643218 0
165
+ N N131 1 0.80294505 0.40630206 0.80960218 1 -1.236162 0 -0.360578 -0.288689 0 3.643173 0
166
+ N N132 1 0.29475737 0.60673112 0.03320201 1 -1.243305 0 -0.361545 -0.284661 0 3.62351 0
167
+ N N133 1 0.20524384 0.39326360 0.53320195 1 -1.243012 0 -0.361569 -0.28474 0 3.623609 0
168
+ N N134 1 0.70524366 0.39326544 0.96679835 1 -1.242927 0 -0.361561 -0.284719 0 3.623635 0
169
+ N N135 1 0.79475890 0.60673495 0.46679796 1 -1.242913 0 -0.361576 -0.284702 0 3.623648 0
170
+ N N136 1 0.39801801 0.56727639 0.94561584 1 -1.229307 0 -0.240068 0.050482 0 3.756629 0
171
+ N N137 1 0.10198384 0.43272340 0.44561536 1 -1.229307 0 -0.240089 0.050491 0 3.756488 0
172
+ N N138 1 0.60198241 0.43272216 0.05438497 1 -1.229342 0 -0.240038 0.05058 0 3.756453 0
173
+ N N139 1 0.89801829 0.56727714 0.55438455 1 -1.22931 0 -0.240008 0.050623 0 3.75634 0
174
+ O O140 1 0.27652460 0.67091590 0.61735399 1 -1.192433 0 -0.331925 -0.577873 0 2.182962 0
175
+ O O141 1 0.22347708 0.32908619 0.11735129 1 -1.192439 0 -0.331977 -0.577988 0 2.182836 0
176
+ O O142 1 0.72347718 0.32908763 0.38264818 1 -1.192382 0 -0.331947 -0.577896 0 2.182943 0
177
+ O O143 1 0.77652415 0.67091534 0.88264635 1 -1.192416 0 -0.331929 -0.577908 0 2.182941 0
178
+ O O144 1 0.49703013 0.59902825 0.59149664 1 -1.182343 0 -0.337698 -0.564652 0 2.326104 0
179
+ O O145 1 0.00296706 0.40097401 0.09149626 1 -1.182419 0 -0.33768 -0.564631 0 2.325983 0
180
+ O O146 1 0.50296959 0.40097626 0.40850508 1 -1.182434 0 -0.337707 -0.564642 0 2.326019 0
181
+ O O147 1 0.99703329 0.59902852 0.90850319 1 -1.182265 0 -0.337702 -0.564658 0 2.325945 0
182
+ O O148 1 0.51890534 0.29959441 0.58524313 1 -1.174567 0 -0.339577 -0.570389 0 2.284459 0
183
+ O O149 1 0.98109975 0.70040867 0.08524522 1 -1.174403 0 -0.339575 -0.570385 0 2.284364 0
184
+ O O150 1 0.48109905 0.70041012 0.41475450 1 -1.174385 0 -0.339564 -0.570379 0 2.28434 0
185
+ O O151 1 0.01890464 0.29959586 0.91475650 1 -1.174611 0 -0.339589 -0.570341 0 2.284551 0
186
+ O O152 1 0.28728151 0.15313199 0.60584396 1 -1.166662 0 -0.326182 -0.552133 0 2.12284 0
187
+ O O153 1 0.21271936 0.84687117 0.10584378 1 -1.166703 0 -0.326175 -0.552159 0 2.122803 0
188
+ O O154 1 0.71272028 0.84687154 0.39415595 1 -1.16672 0 -0.326144 -0.552127 0 2.122772 0
189
+ O O155 1 0.78728476 0.15313236 0.89415704 1 -1.166672 0 -0.326176 -0.552119 0 2.122962 0
qmof_database/relaxed_structures/qmof-4b64f51.cif ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH14C6IN4O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.79915318
5
+ _cell_length_b 9.50977266
6
+ _cell_length_c 10.04389954
7
+ _cell_angle_alpha 65.29510358
8
+ _cell_angle_beta 70.22314810
9
+ _cell_angle_gamma 69.04386422
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH14C6IN4O
12
+ _chemical_formula_sum 'K2 H28 C12 I2 N8 O2'
13
+ _cell_volume 537.12987430
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ K K0 1 0.97671234 0.33552867 0.71091171 1 0 0.570223 0.798453 0 0.657301 0
34
+ K K1 1 0.02332297 0.66448266 0.28907488 1 0 0.570224 0.798453 0 0.657278 0
35
+ H H2 1 0.04811106 0.28766988 0.38406724 1 0 0.269806 0.321947 0 1.048526 0
36
+ H H3 1 0.71945767 0.71219379 0.61604209 1 0 0.269862 0.321768 0 1.048845 0
37
+ H H4 1 0.95188805 0.71233437 0.61593228 1 0 0.269824 0.321976 0 1.048492 0
38
+ H H5 1 0.28054540 0.28780683 0.38395426 1 0 0.269836 0.321708 0 1.048933 0
39
+ H H6 1 0.93235973 0.88009863 0.98908222 1 0 0.106125 0.069117 0 1.02514 0
40
+ H H7 1 0.80170126 0.12003107 0.01085864 1 0 0.106438 0.069924 0 1.02495 0
41
+ H H8 1 0.06763494 0.11990441 0.01091628 1 0 0.106109 0.069087 0 1.025137 0
42
+ H H9 1 0.19829341 0.87997197 0.98913986 1 0 0.106453 0.069934 0 1.024946 0
43
+ H H10 1 0.89112637 0.68858880 0.91404772 1 0 0.108205 0.075792 0 1.003858 0
44
+ H H11 1 0.49405658 0.31164455 0.08587606 1 0 0.108315 0.075751 0 1.005324 0
45
+ H H12 1 0.10887332 0.31140945 0.08595205 1 0 0.1082 0.075787 0 1.003868 0
46
+ H H13 1 0.50593694 0.68836093 0.91412669 1 0 0.108296 0.075735 0 1.005308 0
47
+ H H14 1 0.12495809 0.54308638 0.85639887 1 0 0.107381 0.070556 0 1.027567 0
48
+ H H15 1 0.52490518 0.45708695 0.14350942 1 0 0.107126 0.07043 0 1.027426 0
49
+ H H16 1 0.87503944 0.45690951 0.14360465 1 0 0.107376 0.070573 0 1.027588 0
50
+ H H17 1 0.47509877 0.54291371 0.85649232 1 0 0.107142 0.070455 0 1.02734 0
51
+ H H18 1 0.02200294 0.02621721 0.58285035 1 0 0.115634 0.069888 0 1.018721 0
52
+ H H19 1 0.63107722 0.97391947 0.41702101 1 0 0.115759 0.070952 0 1.017292 0
53
+ H H20 1 0.97799554 0.97378104 0.41714906 1 0 0.115651 0.069933 0 1.018689 0
54
+ H H21 1 0.36891727 0.02608118 0.58297927 1 0 0.11576 0.070967 0 1.017298 0
55
+ H H22 1 0.83200833 0.96507701 0.75606091 1 0 0.105898 0.077929 0 1.009611 0
56
+ H H23 1 0.55329783 0.03538980 0.24367743 1 0 0.106237 0.078289 0 1.01032 0
57
+ H H24 1 0.16798898 0.03491886 0.24394127 1 0 0.105884 0.077946 0 1.009521 0
58
+ H H25 1 0.44669724 0.96461564 0.75632065 1 0 0.106237 0.07832 0 1.010261 0
59
+ H H26 1 0.37555852 0.62339184 0.62484357 1 0 0.11414 0.07346 0 1.010204 0
60
+ H H27 1 0.62444367 0.37660526 0.37516231 1 0 0.114141 0.073469 0 1.010191 0
61
+ H H28 1 0.33363497 0.82774283 0.50455352 1 0 0.109932 0.072099 0 1.007829 0
62
+ H H29 1 0.66636198 0.17225546 0.49545057 1 0 0.109918 0.07207 0 1.007853 0
63
+ C C30 1 0.10423064 0.85982208 0.93149220 1 0 -0.002705 -0.01195 0 3.938604 0
64
+ C C31 1 0.89576542 0.14017976 0.06850569 1 0 -0.002652 -0.011902 0 3.938636 0
65
+ C C32 1 0.06274421 0.66684075 0.85641085 1 0 0.016976 0.011738 0 3.87192 0
66
+ C C33 1 0.58635281 0.33331859 0.14353257 1 0 0.017684 0.012154 0 3.871758 0
67
+ C C34 1 0.93725629 0.33315870 0.14358887 1 0 0.016952 0.011678 0 3.87192 0
68
+ C C35 1 0.41364831 0.66668327 0.85646807 1 0 0.017696 0.012222 0 3.871682 0
69
+ C C36 1 0.00381371 0.94272595 0.69913414 1 0 0.013114 0.004441 0 3.904824 0
70
+ C C37 1 0.64588940 0.05746774 0.30076802 1 0 0.012986 0.001655 0 3.904925 0
71
+ C C38 1 0.99617875 0.05727350 0.30086583 1 0 0.013094 0.004341 0 3.904861 0
72
+ C C39 1 0.35410549 0.94253172 0.69923265 1 0 0.012981 0.001653 0 3.904947 0
73
+ C C40 1 0.31441861 0.74812839 0.62247310 1 0 0.021412 0.012414 0 3.868242 0
74
+ C C41 1 0.68557932 0.25186989 0.37753000 1 0 0.021435 0.012449 0 3.868172 0
75
+ I I42 1 0.47061733 0.25413867 0.80502781 1 0 -0.332879 -0.665329 0 0.928291 0
76
+ I I43 1 0.52939202 0.74584761 0.19497490 1 0 -0.332883 -0.665322 0 0.928297 0
77
+ N N44 1 0.12462764 0.97424411 0.77629191 1 0 -0.390522 -0.239263 0 3.42951 0
78
+ N N45 1 0.87536685 0.02575654 0.22370837 1 0 -0.39055 -0.239252 0 3.429549 0
79
+ N N46 1 0.18534925 0.69204444 0.93690217 1 0 -0.372372 -0.238785 0 3.411371 0
80
+ N N47 1 0.81464806 0.30795503 0.06309919 1 0 -0.372368 -0.238706 0 3.411362 0
81
+ N N48 1 0.08317532 0.77649791 0.69783694 1 0 -0.334982 -0.191902 0 3.366788 0
82
+ N N49 1 0.55788414 0.22368986 0.30211173 1 0 -0.33518 -0.190202 0 3.365906 0
83
+ N N50 1 0.91682279 0.22349916 0.30216520 1 0 -0.334942 -0.191884 0 3.366795 0
84
+ N N51 1 0.44211398 0.77631081 0.69788960 1 0 -0.335207 -0.190321 0 3.366018 0
85
+ O O52 1 0.12262918 0.33240352 0.42269528 1 0 -0.734593 -0.821318 0 2.039434 0
86
+ O O53 1 0.87737227 0.66760189 0.57729952 1 0 -0.734625 -0.821376 0 2.03935 0
qmof_database/relaxed_structures/qmof-4c5a21f.cif ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H52C62N8(O6F)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.42551100
5
+ _cell_length_b 12.09343356
6
+ _cell_length_c 15.05358930
7
+ _cell_angle_alpha 67.58009963
8
+ _cell_angle_beta 79.73037833
9
+ _cell_angle_gamma 81.74332444
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H52C62N8(O6F)2
12
+ _chemical_formula_sum 'Cd3 H52 C62 N8 O12 F2'
13
+ _cell_volume 1390.37730916
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.04029614 0.48010496 0.27185125 1 0 1.093083 0 1.73281 0 0 0.900977 0 2.177895 0 0 0.961568 0 2.124108 0 0 0.765776 0.858105 0 2.214489 0
49
+ Cd Cd1 1 0.95970332 0.51989605 0.72814884 1 0 1.093108 0 1.7328 0 0 0.900992 0 2.177881 0 0 0.961585 0 2.124092 0 0 0.765783 0.858113 0 2.214465 0
50
+ Cd Cd2 1 0.00000047 0.49999944 0.50000008 1 0 1.312518 0 1.658505 0 0 1.144527 0 2.124128 0 0 1.202132 0 2.060287 0 0 0.794334 1.102543 0 2.168578 0
51
+ H H3 1 0.76599321 0.81064500 0.34772525 1 0 0.083518 0 0.906027 0 0 0.099754 0 0.954945 0 0 0.101127 0 0.955516 0 0 0.105305 0.098738 0 0.95468 0
52
+ H H4 1 0.23400616 0.18935691 0.65227525 1 0 0.083516 0 0.906026 0 0 0.099755 0 0.954941 0 0 0.101127 0 0.955512 0 0 0.10531 0.098741 0 0.954679 0
53
+ H H5 1 0.99897252 0.08911195 0.58866555 1 0 0.052987 0 0.954371 0 0 0.067094 0 1.013987 0 0 0.06846 0 1.013447 0 0 0.090883 0.06611 0 1.014467 0
54
+ H H6 1 0.00102591 0.91088731 0.41133318 1 0 0.053028 0 0.954297 0 0 0.067126 0 1.013901 0 0 0.068492 0 1.013361 0 0 0.090897 0.066137 0 1.014383 0
55
+ H H7 1 0.19304125 0.06941100 0.40222332 1 0 0.074008 0 0.951525 0 0 0.087248 0 1.019927 0 0 0.089636 0 1.018104 0 0 0.085445 0.085454 0 1.021322 0
56
+ H H8 1 0.80695802 0.93059182 0.59777492 1 0 0.073987 0 0.951543 0 0 0.087219 0 1.019965 0 0 0.089605 0 1.018144 0 0 0.08543 0.08543 0 1.021355 0
57
+ H H9 1 0.27419194 0.04889376 0.50841694 1 0 0.061098 0 0.926233 0 0 0.082077 0 0.980577 0 0 0.082855 0 0.980942 0 0 0.086095 0.081521 0 0.980315 0
58
+ H H10 1 0.72580752 0.95110726 0.49158315 1 0 0.061103 0 0.926241 0 0 0.082078 0 0.98059 0 0 0.082854 0 0.980956 0 0 0.086093 0.08152 0 0.980325 0
59
+ H H11 1 0.76255794 0.14943775 0.49912573 1 0 0.061821 0 0.942812 0 0 0.080752 0 1.003455 0 0 0.081255 0 1.004124 0 0 0.086724 0.080343 0 1.003047 0
60
+ H H12 1 0.23744393 0.85056328 0.50087213 1 0 0.061816 0 0.942807 0 0 0.080751 0 1.003446 0 0 0.081254 0 1.004114 0 0 0.086725 0.080342 0 1.003038 0
61
+ H H13 1 0.88325476 0.12893811 0.39683939 1 0 0.065367 0 0.936358 0 0 0.0817 0 1.001044 0 0 0.082275 0 1.002437 0 0 0.085205 0.081242 0 1.000151 0
62
+ H H14 1 0.11674702 0.87106380 0.60315953 1 0 0.065372 0 0.936307 0 0 0.081705 0 1.001006 0 0 0.08228 0 1.002398 0 0 0.085202 0.081248 0 1.000114 0
63
+ H H15 1 0.32210958 0.52478287 0.09511036 1 0 0.087982 0 0.960417 0 0 0.095122 0 1.027777 0 0 0.09846 0 1.02404 0 0 0.115917 0.09259 0 1.030594 0
64
+ H H16 1 0.67788869 0.47521813 0.90489185 1 0 0.088006 0 0.960416 0 0 0.095138 0 1.027772 0 0 0.098472 0 1.02405 0 0 0.115921 0.092599 0 1.0306 0
65
+ H H17 1 0.41741245 0.46616880 0.94768490 1 0 0.104886 0 0.953054 0 0 0.118088 0 1.007596 0 0 0.12073 0 1.007374 0 0 0.11021 0.116193 0 1.0079 0
66
+ H H18 1 0.58258750 0.53382769 0.05231982 1 0 0.104883 0 0.952959 0 0 0.118082 0 1.007508 0 0 0.120725 0 1.007283 0 0 0.110199 0.116186 0 1.007818 0
67
+ H H19 1 0.24485512 0.34236146 0.91038989 1 0 0.109267 0 0.942793 0 0 0.12068 0 1.002241 0 0 0.123762 0 0.999907 0 0 0.113224 0.118401 0 1.004026 0
68
+ H H20 1 0.75514975 0.65763410 0.08961595 1 0 0.109245 0 0.942742 0 0 0.12067 0 1.002184 0 0 0.123749 0 0.999857 0 0 0.113225 0.118392 0 1.003973 0
69
+ H H21 1 0.65421367 0.40538363 0.35977775 1 0 0.083056 0 0.94643 0 0 0.092009 0 1.010432 0 0 0.094293 0 1.00864 0 0 0.117707 0.090259 0 1.011873 0
70
+ H H22 1 0.34578588 0.59461649 0.64022260 1 0 0.083079 0 0.946411 0 0 0.092032 0 1.010409 0 0 0.094316 0 1.008618 0 0 0.117718 0.090284 0 1.011849 0
71
+ H H23 1 0.45317944 0.28360969 0.33947298 1 0 0.120539 0 0.933881 0 0 0.131011 0 0.988394 0 0 0.134466 0 0.987473 0 0 0.114561 0.128494 0 0.989246 0
72
+ H H24 1 0.54682141 0.71638953 0.66052751 1 0 0.120554 0 0.93387 0 0 0.131025 0 0.9884 0 0 0.134479 0 0.98748 0 0 0.114551 0.128507 0 0.98925 0
73
+ H H25 1 0.53117382 0.18966337 0.21334344 1 0 0.109336 0 0.949711 0 0 0.117575 0 1.01216 0 0 0.12165 0 1.008253 0 0 0.108388 0.114547 0 1.015071 0
74
+ H H26 1 0.46882834 0.81033494 0.78665719 1 0 0.109297 0 0.949708 0 0 0.117545 0 1.012157 0 0 0.121621 0 1.00825 0 0 0.108365 0.114526 0 1.015062 0
75
+ H H27 1 0.62117562 0.97926949 0.03373513 1 0 0.099156 0 0.976833 0 0 0.110024 0 1.039277 0 0 0.112326 0 1.038423 0 0 0.107283 0.108374 0 1.039923 0
76
+ H H28 1 0.37882745 0.02073153 0.96626327 1 0 0.099149 0 0.976868 0 0 0.110025 0 1.039302 0 0 0.112328 0 1.038447 0 0 0.10727 0.108379 0 1.039942 0
77
+ H H29 1 0.56426837 0.85770517 0.94148840 1 0 0.127762 0 0.953449 0 0 0.131951 0 1.022031 0 0 0.135992 0 1.019785 0 0 0.108189 0.129068 0 1.023746 0
78
+ H H30 1 0.43573721 0.14229494 0.05851002 1 0 0.127718 0 0.953479 0 0 0.131912 0 1.022063 0 0 0.135954 0 1.019817 0 0 0.108168 0.129039 0 1.023768 0
79
+ H H31 1 0.96579462 0.99959922 0.72483720 1 0 0.118752 0 0.95902 0 0 0.129245 0 1.017453 0 0 0.132818 0 1.015408 0 0 0.108785 0.126647 0 1.019098 0
80
+ H H32 1 0.03420873 0.00039911 0.27516131 1 0 0.118623 0 0.959144 0 0 0.129137 0 1.017565 0 0 0.13271 0 1.015522 0 0 0.108728 0.126543 0 1.019202 0
81
+ H H33 1 0.01045372 0.13088366 0.80961497 1 0 0.100169 0 0.962268 0 0 0.110687 0 1.02326 0 0 0.113465 0 1.021936 0 0 0.10836 0.108664 0 1.024305 0
82
+ H H34 1 0.98955445 0.86911465 0.19038306 1 0 0.100157 0 0.962333 0 0 0.110663 0 1.023338 0 0 0.113437 0 1.022016 0 0 0.108358 0.108642 0 1.024378 0
83
+ H H35 1 0.28243178 0.77042407 0.31897970 1 0 0.078664 0 0.914843 0 0 0.093067 0 0.969725 0 0 0.094457 0 0.970452 0 0 0.100553 0.092018 0 0.969384 0
84
+ H H36 1 0.71756778 0.22957603 0.68102198 1 0 0.078622 0 0.914849 0 0 0.093069 0 0.969691 0 0 0.094463 0 0.970413 0 0 0.100566 0.092015 0 0.96936 0
85
+ H H37 1 0.34782893 0.60538138 0.46450479 1 0 0.078993 0 0.947946 0 0 0.092793 0 1.017246 0 0 0.094425 0 1.016474 0 0 0.08934 0.091565 0 1.017918 0
86
+ H H38 1 0.65217193 0.39461783 0.53549637 1 0 0.078982 0 0.947979 0 0 0.092785 0 1.017283 0 0 0.094419 0 1.016513 0 0 0.089337 0.091558 0 1.017957 0
87
+ H H39 1 0.51321632 0.54877866 0.40060938 1 0 0.063351 0 0.95469 0 0 0.081832 0 1.019 0 0 0.082261 0 1.019733 0 0 0.086067 0.081455 0 1.018611 0
88
+ H H40 1 0.48678453 0.45122056 0.59939045 1 0 0.063352 0 0.954602 0 0 0.081835 0 1.018923 0 0 0.082265 0 1.019656 0 0 0.086056 0.081459 0 1.018531 0
89
+ H H41 1 0.61829029 0.65270899 0.48559979 1 0 0.077735 0 0.937634 0 0 0.093246 0 1.003121 0 0 0.094763 0 1.002765 0 0 0.090833 0.09209 0 1.003475 0
90
+ H H42 1 0.38171047 0.34729112 0.51440111 1 0 0.077755 0 0.937644 0 0 0.093278 0 1.003103 0 0 0.094794 0 1.002747 0 0 0.090844 0.092122 0 1.00346 0
91
+ H H43 1 0.49113397 0.78463371 0.43527845 1 0 0.056089 0 0.939088 0 0 0.074958 0 1.000786 0 0 0.076203 0 1.000325 0 0 0.084322 0.073998 0 1.001189 0
92
+ H H44 1 0.50886558 0.21536642 0.56472123 1 0 0.056109 0 0.939056 0 0 0.074953 0 1.000774 0 0 0.076198 0 1.000312 0 0 0.084325 0.073998 0 1.001177 0
93
+ H H45 1 0.69552922 0.87011749 0.18013322 1 0 0.063687 0 0.960225 0 0 0.077284 0 1.032994 0 0 0.079189 0 1.031614 0 0 0.083573 0.075859 0 1.034069 0
94
+ H H46 1 0.30447042 0.12988174 0.81986673 1 0 0.063678 0 0.960218 0 0 0.077293 0 1.03297 0 0 0.079199 0 1.031586 0 0 0.083581 0.075859 0 1.034059 0
95
+ H H47 1 0.53148179 0.90724894 0.25702316 1 0 0.065781 0 0.930718 0 0 0.08585 0 0.989302 0 0 0.086908 0 0.989442 0 0 0.086035 0.085019 0 0.989297 0
96
+ H H48 1 0.46851757 0.09275298 0.74297600 1 0 0.065734 0 0.930757 0 0 0.085806 0 0.989344 0 0 0.086858 0 0.98949 0 0 0.086032 0.084978 0 0.989341 0
97
+ H H49 1 0.43884210 0.80689215 0.15779893 1 0 0.068149 0 0.96777 0 0 0.085451 0 1.03142 0 0 0.0861 0 1.033048 0 0 0.084556 0.084943 0 1.030379 0
98
+ H H50 1 0.56115635 0.19310707 0.84220247 1 0 0.068154 0 0.967776 0 0 0.085466 0 1.031433 0 0 0.086117 0 1.033061 0 0 0.084562 0.084956 0 1.030393 0
99
+ H H51 1 0.57512376 0.68161941 0.20449602 1 0 0.058017 0 0.949644 0 0 0.076842 0 1.011728 0 0 0.077637 0 1.011699 0 0 0.082752 0.076238 0 1.011839 0
100
+ H H52 1 0.42487218 0.31838072 0.79550536 1 0 0.057988 0 0.949662 0 0 0.076819 0 1.011756 0 0 0.077614 0 1.011728 0 0 0.082728 0.076218 0 1.011857 0
101
+ H H53 1 0.04549592 0.22919424 0.89097072 1 0 0.32373 0 0.912822 0 0 0.303306 0 0.977609 0 0 0.312235 0 0.969762 0 0 0.314855 0.296962 0 0.983214 0
102
+ H H54 1 0.95450605 0.77080585 0.10903072 1 0 0.32376 0 0.912778 0 0 0.303342 0 0.977557 0 0 0.312273 0 0.96971 0 0 0.314856 0.296995 0 0.983168 0
103
+ C C55 1 0.68832814 0.75532244 0.33271207 1 0 -0.121077 0 3.639868 0 0 -0.118852 0 3.880768 0 0 -0.125072 0 3.895444 0 0 -0.089232 -0.114625 0 3.870577 0
104
+ C C56 1 0.31167382 0.24467769 0.66728671 1 0 -0.120984 0 3.639751 0 0 -0.118797 0 3.880651 0 0 -0.125014 0 3.895323 0 0 -0.089219 -0.114571 0 3.87046 0
105
+ C C57 1 0.80485843 0.65543429 0.31324238 1 0 0.688629 0 3.776554 0 0 0.636108 0 4.072942 0 0 0.670393 0 4.066711 0 0 0.214681 0.612749 0 4.076446 0
106
+ C C58 1 0.19514214 0.34456762 0.68675667 1 0 0.68839 0 3.776654 0 0 0.635938 0 4.072966 0 0 0.670221 0 4.066741 0 0 0.214648 0.612579 0 4.076464 0
107
+ C C59 1 0.04547539 0.24829113 0.46631906 1 0 0.685768 0 3.841996 0 0 0.63903 0 4.137934 0 0 0.67393 0 4.130879 0 0 0.210448 0.615209 0 4.141877 0
108
+ C C60 1 0.95452056 0.75170899 0.53368365 1 0 0.685959 0 3.841652 0 0 0.639045 0 4.137841 0 0 0.673943 0 4.130788 0 0 0.210441 0.615228 0 4.14178 0
109
+ C C61 1 0.02042689 0.11473107 0.50943606 1 0 -0.111225 0 3.642295 0 0 -0.11208 0 3.882895 0 0 -0.118212 0 3.897317 0 0 -0.094099 -0.107871 0 3.87287 0
110
+ C C62 1 0.97957146 0.88526906 0.49056442 1 0 -0.111353 0 3.642198 0 0 -0.1121 0 3.882762 0 0 -0.11823 0 3.89718 0 0 -0.094108 -0.107885 0 3.872729 0
111
+ C C63 1 0.16631958 0.03726771 0.48179543 1 0 -0.118285 0 3.688179 0 0 -0.162602 0 3.948275 0 0 -0.163283 0 3.961973 0 0 -0.167506 -0.161914 0 3.938716 0
112
+ C C64 1 0.83367867 0.96273332 0.51820412 1 0 -0.118224 0 3.688183 0 0 -0.16255 0 3.948259 0 0 -0.163227 0 3.961956 0 0 -0.167471 -0.161865 0 3.938693 0
113
+ C C65 1 0.86687976 0.09523070 0.47679325 1 0 -0.111868 0 3.665737 0 0 -0.154415 0 3.924958 0 0 -0.155388 0 3.940279 0 0 -0.16332 -0.153555 0 3.914233 0
114
+ C C66 1 0.13312090 0.90477033 0.52320539 1 0 -0.11184 0 3.665711 0 0 -0.154407 0 3.924911 0 0 -0.15538 0 3.940233 0 0 -0.163299 -0.153548 0 3.914185 0
115
+ C C67 1 0.25370690 0.46952206 0.07533541 1 0 0.128657 0 3.707144 0 0 0.090678 0 3.97021 0 0 0.099405 0 3.986395 0 0 0.048897 0.085071 0 3.959141 0
116
+ C C68 1 0.74628904 0.53047806 0.92466663 1 0 0.128709 0 3.707057 0 0 0.090756 0 3.970099 0 0 0.09948 0 3.986278 0 0 0.048964 0.085152 0 3.959031 0
117
+ C C69 1 0.30488322 0.43685203 0.99411806 1 0 -0.112782 0 3.732487 0 0 -0.126122 0 3.989065 0 0 -0.132171 0 4.008946 0 0 -0.08251 -0.122287 0 3.975683 0
118
+ C C70 1 0.69511886 0.56314715 0.00588497 1 0 -0.112817 0 3.732425 0 0 -0.126166 0 3.989032 0 0 -0.132216 0 4.008915 0 0 -0.082553 -0.122333 0 3.975656 0
119
+ C C71 1 0.20938650 0.36820823 0.97348953 1 0 -0.025092 0 3.666518 0 0 -0.054249 0 3.922606 0 0 -0.050495 0 3.937694 0 0 -0.062011 -0.056524 0 3.91237 0
120
+ C C72 1 0.79061185 0.63179188 0.02651228 1 0 -0.025025 0 3.666405 0 0 -0.054205 0 3.922498 0 0 -0.050452 0 3.93759 0 0 -0.061997 -0.056479 0 3.912266 0
121
+ C C73 1 0.06319189 0.33277607 0.03423555 1 0 -0.035081 0 3.801707 0 0 -0.021307 0 4.040302 0 0 -0.024296 0 4.063187 0 0 -0.000268 -0.019543 0 4.025001 0
122
+ C C74 1 0.93680617 0.66722675 0.96576414 1 0 -0.035199 0 3.801717 0 0 -0.021375 0 4.040255 0 0 -0.024367 0 4.063144 0 0 -0.000344 -0.019618 0 4.024962 0
123
+ C C75 1 0.01890489 0.36978296 0.11525387 1 0 0.137242 0 3.740735 0 0 0.124431 0 3.987606 0 0 0.130036 0 4.008915 0 0 0.117799 0.120634 0 3.9733 0
124
+ C C76 1 0.98109067 0.63022078 0.88474514 1 0 0.137277 0 3.740835 0 0 0.124477 0 3.987663 0 0 0.130083 0 4.008971 0 0 0.117844 0.12069 0 3.973338 0
125
+ C C77 1 0.86617848 0.33881152 0.17862877 1 0 0.121572 0 3.754128 0 0 0.110453 0 4.003204 0 0 0.114232 0 4.025591 0 0 0.113202 0.107897 0 3.98812 0
126
+ C C78 1 0.13381967 0.66119041 0.82137052 1 0 0.121662 0 3.75408 0 0 0.110502 0 4.003148 0 0 0.114281 0 4.025534 0 0 0.113236 0.107948 0 3.988054 0
127
+ C C79 1 0.68096102 0.36482816 0.30468450 1 0 0.139667 0 3.696376 0 0 0.104867 0 3.958669 0 0 0.112277 0 3.976165 0 0 0.053151 0.100012 0 3.946739 0
128
+ C C80 1 0.31903752 0.63517016 0.69531716 1 0 0.13964 0 3.696468 0 0 0.104834 0 3.958768 0 0 0.112244 0 3.976266 0 0 0.053138 0.099971 0 3.94684 0
129
+ C C81 1 0.57048016 0.29535805 0.29398752 1 0 -0.113004 0 3.71737 0 0 -0.124717 0 3.970286 0 0 -0.13078 0 3.99045 0 0 -0.078245 -0.120818 0 3.956703 0
130
+ C C82 1 0.42952097 0.70463848 0.70601375 1 0 -0.113001 0 3.717322 0 0 -0.124738 0 3.970261 0 0 -0.130801 0 3.990425 0 0 -0.078229 -0.120835 0 3.95668 0
131
+ C C83 1 0.61302815 0.24399078 0.22419642 1 0 -0.037851 0 3.680741 0 0 -0.06365 0 3.927569 0 0 -0.061469 0 3.944174 0 0 -0.063761 -0.06484 0 3.916314 0
132
+ C C84 1 0.38696919 0.75600753 0.77580669 1 0 -0.0378 0 3.680725 0 0 -0.063609 0 3.927533 0 0 -0.061427 0 3.944137 0 0 -0.063711 -0.06481 0 3.91628 0
133
+ C C85 1 0.76311470 0.26493976 0.16413292 1 0 -0.022601 0 3.778477 0 0 -0.009558 0 4.013214 0 0 -0.011921 0 4.036878 0 0 0.002133 -0.008124 0 3.997276 0
134
+ C C86 1 0.23688373 0.73505949 0.83586648 1 0 -0.022653 0 3.778554 0 0 -0.009537 0 4.013248 0 0 -0.011902 0 4.036913 0 0 0.002097 -0.008116 0 3.99732 0
135
+ C C87 1 0.81533043 0.22182334 0.08638980 1 0 0.097194 0 3.851296 0 0 0.089646 0 4.113835 0 0 0.090793 0 4.13822 0 0 0.085728 0.088838 0 4.097366 0
136
+ C C88 1 0.18466790 0.77817681 0.91360867 1 0 0.097154 0 3.851198 0 0 0.08953 0 4.113833 0 0 0.090673 0 4.138224 0 0 0.08568 0.088733 0 4.097353 0
137
+ C C89 1 0.95702962 0.25961440 0.02262678 1 0 0.11275 0 3.801696 0 0 0.092183 0 4.058404 0 0 0.094395 0 4.083262 0 0 0.094787 0.090739 0 4.041627 0
138
+ C C90 1 0.04297087 0.74038841 0.97737267 1 0 0.112902 0 3.801574 0 0 0.092315 0 4.058322 0 0 0.094528 0 4.083191 0 0 0.094873 0.090868 0 4.041548 0
139
+ C C91 1 0.83984994 0.13805690 0.98091090 1 0 0.353418 0 3.747076 0 0 0.322656 0 4.02178 0 0 0.337425 0 4.035703 0 0 0.227491 0.312927 0 4.012129 0
140
+ C C92 1 0.16015212 0.86194232 0.01908947 1 0 0.35338 0 3.747231 0 0 0.32262 0 4.021935 0 0 0.337385 0 4.035872 0 0 0.227443 0.312899 0 4.012278 0
141
+ C C93 1 0.81703223 0.06410298 0.92801192 1 0 -0.021129 0 3.79688 0 0 -0.008686 0 4.039757 0 0 -0.011601 0 4.060889 0 0 -0.009386 -0.006957 0 4.02546 0
142
+ C C94 1 0.18297325 0.93589804 0.07198491 1 0 -0.021201 0 3.79698 0 0 -0.008765 0 4.039879 0 0 -0.011679 0 4.061009 0 0 -0.009379 -0.007036 0 4.025587 0
143
+ C C95 1 0.69413883 0.98481499 0.96516170 1 0 -0.0585 0 3.713115 0 0 -0.080299 0 3.959838 0 0 -0.079653 0 3.979096 0 0 -0.078657 -0.080494 0 3.946694 0
144
+ C C96 1 0.30586183 0.01518605 0.03483627 1 0 -0.058534 0 3.71326 0 0 -0.080324 0 3.959977 0 0 -0.079678 0 3.97923 0 0 -0.078655 -0.080519 0 3.946835 0
145
+ C C97 1 0.66380937 0.91560497 0.91535995 1 0 -0.194519 0 3.76686 0 0 -0.216275 0 4.024552 0 0 -0.222152 0 4.043794 0 0 -0.100464 -0.212281 0 4.011516 0
146
+ C C98 1 0.33619490 0.08439607 0.08463566 1 0 -0.194354 0 3.766846 0 0 -0.216133 0 4.024514 0 0 -0.222013 0 4.043763 0 0 -0.100424 -0.212147 0 4.011481 0
147
+ C C99 1 0.76294898 0.92419114 0.82910641 1 0 0.303977 0 3.795976 0 0 0.291341 0 4.076604 0 0 0.302297 0 4.088395 0 0 0.096001 0.283775 0 4.068635 0
148
+ C C100 1 0.23705307 0.07580811 0.17089063 1 0 0.303859 0 3.795877 0 0 0.291265 0 4.076479 0 0 0.302222 0 4.088267 0 0 0.095995 0.283699 0 4.068514 0
149
+ C C101 1 0.88951758 0.99803867 0.79164242 1 0 -0.187464 0 3.764287 0 0 -0.21319 0 4.02537 0 0 -0.218533 0 4.044193 0 0 -0.098654 -0.209602 0 4.012672 0
150
+ C C102 1 0.11048595 0.00195789 0.20835461 1 0 -0.187278 0 3.764306 0 0 -0.213026 0 4.025378 0 0 -0.21837 0 4.044199 0 0 -0.098541 -0.209438 0 4.01268 0
151
+ C C103 1 0.91507830 0.06954788 0.84076323 1 0 -0.043209 0 3.686029 0 0 -0.068156 0 3.941665 0 0 -0.067382 0 3.960883 0 0 -0.076994 -0.06842 0 3.928511 0
152
+ C C104 1 0.08492506 0.93045045 0.15923595 1 0 -0.043141 0 3.686139 0 0 -0.068085 0 3.9418 0 0 -0.067315 0 3.961028 0 0 -0.077011 -0.068357 0 3.928651 0
153
+ C C105 1 0.27315346 0.61655149 0.28754204 1 0 0.678196 0 3.812113 0 0 0.628498 0 4.106182 0 0 0.662768 0 4.100107 0 0 0.204983 0.605123 0 4.10948 0
154
+ C C106 1 0.72684487 0.38344867 0.71245577 1 0 0.678114 0 3.81208 0 0 0.628379 0 4.106207 0 0 0.66265 0 4.100137 0 0 0.204989 0.605005 0 4.109497 0
155
+ C C107 1 0.37131387 0.69817717 0.30856567 1 0 -0.116616 0 3.635699 0 0 -0.112154 0 3.869135 0 0 -0.118717 0 3.884551 0 0 -0.091063 -0.10767 0 3.858539 0
156
+ C C108 1 0.62868921 0.30182384 0.69143339 1 0 -0.116511 0 3.635548 0 0 -0.112063 0 3.869038 0 0 -0.118624 0 3.884453 0 0 -0.091064 -0.107577 0 3.858441 0
157
+ C C109 1 0.44515473 0.63237848 0.40339133 1 0 -0.118244 0 3.656697 0 0 -0.163626 0 3.914442 0 0 -0.164203 0 3.928572 0 0 -0.16943 -0.163095 0 3.904744 0
158
+ C C110 1 0.55484732 0.36762075 0.59660771 1 0 -0.118262 0 3.656639 0 0 -0.163698 0 3.914485 0 0 -0.164283 0 3.928625 0 0 -0.16943 -0.163165 0 3.904784 0
159
+ C C111 1 0.55994921 0.70696005 0.42103687 1 0 -0.111806 0 3.674254 0 0 -0.15929 0 3.937826 0 0 -0.159614 0 3.951318 0 0 -0.166549 -0.158881 0 3.928493 0
160
+ C C112 1 0.44005146 0.29304097 0.57896243 1 0 -0.111843 0 3.674256 0 0 -0.159287 0 3.937813 0 0 -0.159608 0 3.951307 0 0 -0.166544 -0.158882 0 3.928487 0
161
+ C C113 1 0.60529030 0.83109664 0.24316479 1 0 -0.118248 0 3.687468 0 0 -0.167362 0 3.953223 0 0 -0.16754 0 3.966027 0 0 -0.170769 -0.167021 0 3.944323 0
162
+ C C114 1 0.39470814 0.16890259 0.75683594 1 0 -0.118162 0 3.687557 0 0 -0.167285 0 3.953333 0 0 -0.167458 0 3.96614 0 0 -0.170762 -0.166934 0 3.944435 0
163
+ C C115 1 0.49861315 0.75455137 0.22190069 1 0 -0.119158 0 3.684097 0 0 -0.16388 0 3.939639 0 0 -0.164476 0 3.953858 0 0 -0.173835 -0.163344 0 3.929802 0
164
+ C C116 1 0.50138297 0.24544697 0.77810054 1 0 -0.119177 0 3.684083 0 0 -0.163933 0 3.939696 0 0 -0.164535 0 3.953923 0 0 -0.173816 -0.163389 0 3.929836 0
165
+ N N117 1 0.11580223 0.43661116 0.13329562 1 0 -0.343112 0 3.286961 0 0 -0.270176 0 3.55485 0 0 -0.289891 0 3.572495 0 0 -0.325965 -0.256801 0 3.542634 0
166
+ N N118 1 0.88419714 0.56339076 0.86670421 1 0 -0.343221 0 3.287057 0 0 -0.270308 0 3.554954 0 0 -0.290022 0 3.572596 0 0 -0.326023 -0.256927 0 3.542719 0
167
+ N N119 1 0.82340894 0.38552754 0.24897819 1 0 -0.34787 0 3.249358 0 0 -0.284252 0 3.518443 0 0 -0.3025 0 3.537896 0 0 -0.320378 -0.271721 0 3.504988 0
168
+ N N120 1 0.17659042 0.61447438 0.75102097 1 0 -0.347864 0 3.249353 0 0 -0.284212 0 3.518413 0 0 -0.30246 0 3.537865 0 0 -0.320357 -0.271678 0 3.504949 0
169
+ N N121 1 0.74392929 0.14592764 0.05990833 1 0 -0.435567 0 2.922732 0 0 -0.410189 0 3.194135 0 0 -0.424623 0 3.207934 0 0 -0.335495 -0.400328 0 3.184622 0
170
+ N N122 1 0.25606924 0.85407070 0.94009199 1 0 -0.43557 0 2.922806 0 0 -0.410166 0 3.194229 0 0 -0.424601 0 3.208033 0 0 -0.335478 -0.400307 0 3.184712 0
171
+ N N123 1 0.96946508 0.20613728 0.95602027 1 0 -0.367467 0 3.363932 0 0 -0.307404 0 3.595871 0 0 -0.325722 0 3.610074 0 0 -0.373616 -0.294986 0 3.586115 0
172
+ N N124 1 0.03053921 0.79386371 0.04397934 1 0 -0.367511 0 3.36401 0 0 -0.30744 0 3.595948 0 0 -0.325727 0 3.61007 0 0 -0.373613 -0.295025 0 3.586199 0
173
+ O O125 1 0.82321723 0.55312138 0.38128445 1 0 -0.685859 0 2.052841 0 0 -0.613716 0 2.320101 0 0 -0.644225 0 2.307175 0 0 -0.330562 -0.592162 0 2.327979 0
174
+ O O126 1 0.17678343 0.44687964 0.61871419 1 0 -0.685821 0 2.053028 0 0 -0.613692 0 2.320256 0 0 -0.644197 0 2.307326 0 0 -0.330578 -0.59214 0 2.32813 0
175
+ O O127 1 0.88274561 0.67523742 0.22846388 1 0 -0.652427 0 2.017221 0 0 -0.589233 0 2.266834 0 0 -0.617283 0 2.256683 0 0 -0.319841 -0.569719 0 2.27326 0
176
+ O O128 1 0.11725627 0.32476357 0.77153731 1 0 -0.652316 0 2.01717 0 0 -0.589149 0 2.266759 0 0 -0.617197 0 2.256614 0 0 -0.319819 -0.569632 0 2.273171 0
177
+ O O129 1 0.00037453 0.30595020 0.52345508 1 0 -0.67352 0 2.000948 0 0 -0.608988 0 2.259778 0 0 -0.640111 0 2.247969 0 0 -0.337666 -0.587042 0 2.26709 0
178
+ O O130 1 0.99962159 0.69404813 0.47654682 1 0 -0.673624 0 2.000804 0 0 -0.609035 0 2.259718 0 0 -0.640157 0 2.24791 0 0 -0.337692 -0.587095 0 2.267033 0
179
+ O O131 1 0.10320932 0.29113215 0.37738875 1 0 -0.645657 0 2.012468 0 0 -0.584472 0 2.266436 0 0 -0.613021 0 2.254133 0 0 -0.338546 -0.564507 0 2.274169 0
180
+ O O132 1 0.89678401 0.70886981 0.62260968 1 0 -0.645674 0 2.012374 0 0 -0.584459 0 2.266481 0 0 -0.613004 0 2.254175 0 0 -0.338539 -0.564501 0 2.27422 0
181
+ O O133 1 0.18901501 0.54068576 0.35989528 1 0 -0.714826 0 2.106213 0 0 -0.632299 0 2.376857 0 0 -0.666176 0 2.362799 0 0 -0.350354 -0.60824 0 2.385304 0
182
+ O O134 1 0.81098464 0.45931345 0.64010599 1 0 -0.714787 0 2.106314 0 0 -0.63222 0 2.376942 0 0 -0.666096 0 2.362883 0 0 -0.350328 -0.608164 0 2.385384 0
183
+ O O135 1 0.27342586 0.62274706 0.20201830 1 0 -0.622736 0 1.914225 0 0 -0.57002 0 2.146105 0 0 -0.595937 0 2.138125 0 0 -0.327843 -0.551812 0 2.150899 0
184
+ O O136 1 0.72657111 0.37725484 0.79798444 1 0 -0.622726 0 1.914004 0 0 -0.569989 0 2.145883 0 0 -0.595905 0 2.137908 0 0 -0.327892 -0.551782 0 2.150667 0
185
+ F F137 1 0.73676244 0.85552231 0.77968120 1 0 -0.20355 0 1.193923 0 0 -0.1516 0 1.358116 0 0 -0.161937 0 1.349079 0 0 -0.090416 -0.144003 0 1.364157 0
186
+ F F138 1 0.26324073 0.14447779 0.22031945 1 0 -0.203567 0 1.193848 0 0 -0.151634 0 1.358023 0 0 -0.161971 0 1.348986 0 0 -0.090449 -0.144033 0 1.364061 0
qmof_database/relaxed_structures/qmof-4c838aa.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdBH12C12BrN8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.99465290
5
+ _cell_length_b 11.30706105
6
+ _cell_length_c 11.30695927
7
+ _cell_angle_alpha 90.00046541
8
+ _cell_angle_beta 89.99968861
9
+ _cell_angle_gamma 89.99941115
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdBH12C12BrN8
12
+ _chemical_formula_sum 'Cd2 B2 H24 C24 Br2 N16'
13
+ _cell_volume 766.40725408
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 0.30421938 0.25000394 0.24999450 1 0 0.983294 0 1.877714 0 0 0.79254 0 2.325835 0 0 0.841041 0 2.287057 0 0 0.701733 0.756928 0 2.354677 0
49
+ Cd Cd1 1 0.69578988 0.75000106 0.74999967 1 0 0.983281 0 1.877623 0 0 0.792511 0 2.325748 0 0 0.841014 0 2.286968 0 0 0.701733 0.756897 0 2.354589 0
50
+ B B2 1 0.00001463 0.74999962 0.25000041 1 0 0.718634 0 2.981738 0 0 0.550159 0 3.293329 0 0 0.574159 0 3.290042 0 0 0.115019 0.533753 0 3.295687 0
51
+ B B3 1 0.99998629 0.25000095 0.74999995 1 0 0.718622 0 2.981691 0 0 0.550265 0 3.293185 0 0 0.574277 0 3.28987 0 0 0.115038 0.533859 0 3.295542 0
52
+ H H4 1 0.36512237 0.79406134 0.08899934 1 0 0.103049 0 0.993683 0 0 0.110943 0 1.05967 0 0 0.11325 0 1.059529 0 0 0.115575 0.109255 0 1.059969 0
53
+ H H5 1 0.36512432 0.70593099 0.41100509 1 0 0.103121 0 0.993479 0 0 0.111034 0 1.059464 0 0 0.11335 0 1.059303 0 0 0.11558 0.109347 0 1.059759 0
54
+ H H6 1 0.36509069 0.41100357 0.79406356 1 0 0.103102 0 0.993608 0 0 0.110923 0 1.05967 0 0 0.113227 0 1.059532 0 0 0.115619 0.109236 0 1.059964 0
55
+ H H7 1 0.36509694 0.08900000 0.70594041 1 0 0.103096 0 0.993609 0 0 0.110909 0 1.059689 0 0 0.113213 0 1.059552 0 0 0.115609 0.109221 0 1.059983 0
56
+ H H8 1 0.63487355 0.20594011 0.91100633 1 0 0.10305 0 0.993604 0 0 0.110926 0 1.059636 0 0 0.113233 0 1.059491 0 0 0.115561 0.109237 0 1.059932 0
57
+ H H9 1 0.63488327 0.29407311 0.58899704 1 0 0.103081 0 0.993673 0 0 0.110967 0 1.059667 0 0 0.113275 0 1.05952 0 0 0.115572 0.10928 0 1.059965 0
58
+ H H10 1 0.63490856 0.58899523 0.20593150 1 0 0.103099 0 0.993668 0 0 0.110922 0 1.059708 0 0 0.113227 0 1.059569 0 0 0.115624 0.109236 0 1.060004 0
59
+ H H11 1 0.63487563 0.91100323 0.29405818 1 0 0.103077 0 0.993467 0 0 0.110903 0 1.05957 0 0 0.11321 0 1.059423 0 0 0.11557 0.109215 0 1.059865 0
60
+ H H12 1 0.52070660 0.02620701 0.09314128 1 0 0.097928 0 0.972483 0 0 0.104215 0 1.040403 0 0 0.106492 0 1.039684 0 0 0.109971 0.102604 0 1.041019 0
61
+ H H13 1 0.52071970 0.47378524 0.40685609 1 0 0.097881 0 0.972482 0 0 0.104188 0 1.040376 0 0 0.106465 0 1.039657 0 0 0.109925 0.102578 0 1.04099 0
62
+ H H14 1 0.52069423 0.40685561 0.02620706 1 0 0.097926 0 0.972464 0 0 0.104188 0 1.040433 0 0 0.106467 0 1.039713 0 0 0.109915 0.102578 0 1.041048 0
63
+ H H15 1 0.52070538 0.09314991 0.47379739 1 0 0.097943 0 0.972587 0 0 0.104183 0 1.040544 0 0 0.10646 0 1.039825 0 0 0.109948 0.102574 0 1.041156 0
64
+ H H16 1 0.47928098 0.97378737 0.90685466 1 0 0.097933 0 0.97246 0 0 0.104197 0 1.040414 0 0 0.106474 0 1.039697 0 0 0.109937 0.102588 0 1.041028 0
65
+ H H17 1 0.47928789 0.52621886 0.59315047 1 0 0.097912 0 0.972484 0 0 0.104225 0 1.040385 0 0 0.106506 0 1.039663 0 0 0.109917 0.102612 0 1.041003 0
66
+ H H18 1 0.47931169 0.59314673 0.97378800 1 0 0.097892 0 0.972528 0 0 0.104194 0 1.040454 0 0 0.106475 0 1.039732 0 0 0.109924 0.102583 0 1.041071 0
67
+ H H19 1 0.47929387 0.90684270 0.52620917 1 0 0.097929 0 0.972614 0 0 0.104257 0 1.040493 0 0 0.106537 0 1.039772 0 0 0.109947 0.102643 0 1.041114 0
68
+ H H20 1 0.01013295 0.99185504 0.34529844 1 0 0.084525 0 0.957886 0 0 0.093027 0 1.02419 0 0 0.095303 0 1.021608 0 0 0.128715 0.091364 0 1.026048 0
69
+ H H21 1 0.01015437 0.50815121 0.15469970 1 0 0.084498 0 0.957922 0 0 0.092971 0 1.024248 0 0 0.095252 0 1.021664 0 0 0.128671 0.091309 0 1.026105 0
70
+ H H22 1 0.01012998 0.15470113 0.99184730 1 0 0.08447 0 0.957992 0 0 0.092985 0 1.024284 0 0 0.095256 0 1.0217 0 0 0.128715 0.091322 0 1.026141 0
71
+ H H23 1 0.01012163 0.34529954 0.50814331 1 0 0.084371 0 0.957985 0 0 0.092904 0 1.024267 0 0 0.095173 0 1.021684 0 0 0.128667 0.091243 0 1.026123 0
72
+ H H24 1 0.98985796 0.00814642 0.65470546 1 0 0.084523 0 0.957906 0 0 0.093006 0 1.024223 0 0 0.095288 0 1.021636 0 0 0.128682 0.091343 0 1.026081 0
73
+ H H25 1 0.98985156 0.49184937 0.84530597 1 0 0.084519 0 0.95782 0 0 0.093002 0 1.024142 0 0 0.095283 0 1.021559 0 0 0.128686 0.091339 0 1.026002 0
74
+ H H26 1 0.98988262 0.84529855 0.00814422 1 0 0.08439 0 0.957973 0 0 0.092928 0 1.024244 0 0 0.095197 0 1.021663 0 0 0.128699 0.091268 0 1.026098 0
75
+ H H27 1 0.98987595 0.65470546 0.49184998 1 0 0.084484 0 0.957948 0 0 0.092988 0 1.024236 0 0 0.095265 0 1.021661 0 0 0.128692 0.091326 0 1.026096 0
76
+ C C28 1 0.31352217 0.86943587 0.14139398 1 0 -0.024972 0 3.693166 0 0 -0.064855 0 3.953815 0 0 -0.062557 0 3.97173 0 0 -0.00038 -0.066369 0 3.941827 0
77
+ C C29 1 0.31353089 0.63054886 0.35859641 1 0 -0.024972 0 3.693598 0 0 -0.064908 0 3.95418 0 0 -0.062612 0 3.972098 0 0 -0.000338 -0.066414 0 3.942173 0
78
+ C C30 1 0.31350797 0.35859786 0.86944087 1 0 -0.024919 0 3.693344 0 0 -0.064667 0 3.954043 0 0 -0.062367 0 3.971964 0 0 -0.000401 -0.06618 0 3.942044 0
79
+ C C31 1 0.31350605 0.14140783 0.63056233 1 0 -0.024956 0 3.69335 0 0 -0.064668 0 3.954043 0 0 -0.062369 0 3.971967 0 0 -0.000409 -0.066178 0 3.942038 0
80
+ C C32 1 0.68646374 0.13056205 0.85860019 1 0 -0.024922 0 3.69326 0 0 -0.064768 0 3.953887 0 0 -0.062469 0 3.971803 0 0 -0.000333 -0.066283 0 3.941896 0
81
+ C C33 1 0.68647504 0.36944641 0.64139953 1 0 -0.024881 0 3.69336 0 0 -0.064734 0 3.953974 0 0 -0.062434 0 3.971889 0 0 -0.000287 -0.066247 0 3.941979 0
82
+ C C34 1 0.68649796 0.64140094 0.13056038 1 0 -0.02492 0 3.693161 0 0 -0.064622 0 3.953838 0 0 -0.062321 0 3.971758 0 0 -0.000395 -0.066136 0 3.941842 0
83
+ C C35 1 0.68648486 0.85858744 0.36943715 1 0 -0.02486 0 3.693419 0 0 -0.064652 0 3.954099 0 0 -0.062351 0 3.97202 0 0 -0.00035 -0.066166 0 3.9421 0
84
+ C C36 1 0.38899692 0.98417012 0.14362397 1 0 -0.023479 0 3.775308 0 0 -0.052122 0 4.038348 0 0 -0.050621 0 4.058027 0 0 -0.013396 -0.053141 0 4.024865 0
85
+ C C37 1 0.38901568 0.51582382 0.35637511 1 0 -0.023376 0 3.775168 0 0 -0.052042 0 4.038214 0 0 -0.050543 0 4.057897 0 0 -0.013345 -0.053059 0 4.024729 0
86
+ C C38 1 0.38899120 0.35637291 0.98416835 1 0 -0.023614 0 3.775121 0 0 -0.052257 0 4.038154 0 0 -0.05076 0 4.057829 0 0 -0.013458 -0.053274 0 4.024669 0
87
+ C C39 1 0.38899737 0.14363049 0.51583026 1 0 -0.023624 0 3.775219 0 0 -0.052225 0 4.03826 0 0 -0.050729 0 4.057937 0 0 -0.013463 -0.053241 0 4.024764 0
88
+ C C40 1 0.61098732 0.01583222 0.85637463 1 0 -0.023492 0 3.775354 0 0 -0.052133 0 4.038386 0 0 -0.050632 0 4.058064 0 0 -0.013356 -0.053153 0 4.024898 0
89
+ C C41 1 0.61100360 0.48417940 0.64362968 1 0 -0.023786 0 3.77531 0 0 -0.052479 0 4.038373 0 0 -0.050984 0 4.058051 0 0 -0.013579 -0.053495 0 4.024886 0
90
+ C C42 1 0.61102307 0.64362943 0.01582670 1 0 -0.023711 0 3.775343 0 0 -0.052407 0 4.038397 0 0 -0.050911 0 4.058071 0 0 -0.013567 -0.053423 0 4.024914 0
91
+ C C43 1 0.61099187 0.85637008 0.48416745 1 0 -0.023706 0 3.775193 0 0 -0.052403 0 4.038222 0 0 -0.050911 0 4.057897 0 0 -0.013533 -0.053418 0 4.024732 0
92
+ C C44 1 0.12894109 0.96999633 0.27650961 1 0 0.213872 0 3.66495 0 0 0.154263 0 3.927622 0 0 0.169112 0 3.939854 0 0 0.142493 0.144755 0 3.918577 0
93
+ C C45 1 0.12893963 0.53000645 0.22348738 1 0 0.214114 0 3.664621 0 0 0.154499 0 3.927219 0 0 0.169344 0 3.939448 0 0 0.142557 0.144991 0 3.918181 0
94
+ C C46 1 0.12891715 0.22348951 0.96999365 1 0 0.213906 0 3.664897 0 0 0.154329 0 3.927616 0 0 0.169188 0 3.939838 0 0 0.142502 0.144819 0 3.918573 0
95
+ C C47 1 0.12892120 0.27651123 0.53000377 1 0 0.214073 0 3.664746 0 0 0.154509 0 3.927512 0 0 0.16937 0 3.939733 0 0 0.142578 0.144999 0 3.918471 0
96
+ C C48 1 0.87106317 0.03000512 0.72349075 1 0 0.213919 0 3.664659 0 0 0.154343 0 3.927319 0 0 0.169188 0 3.939549 0 0 0.142484 0.144833 0 3.91828 0
97
+ C C49 1 0.87104961 0.46999412 0.77651829 1 0 0.213921 0 3.664879 0 0 0.154331 0 3.927517 0 0 0.169174 0 3.93975 0 0 0.142544 0.144822 0 3.918477 0
98
+ C C50 1 0.87108544 0.77650752 0.03000230 1 0 0.214034 0 3.664764 0 0 0.154452 0 3.927532 0 0 0.169316 0 3.939745 0 0 0.142569 0.144943 0 3.91849 0
99
+ C C51 1 0.87107972 0.72349288 0.46999128 1 0 0.213822 0 3.665093 0 0 0.154259 0 3.927772 0 0 0.169104 0 3.94 0 0 0.142451 0.144746 0 3.918732 0
100
+ Br Br52 1 0.76969587 0.24999086 0.25001610 1 0 -0.646741 0 0.728613 0 0 -0.592831 0 0.994529 0 0 -0.608722 0 0.973106 0 0 -0.374066 -0.584111 0 1.011411 0
101
+ Br Br53 1 0.23030838 0.74999821 0.75000019 1 0 -0.646715 0 0.728602 0 0 -0.592779 0 0.994486 0 0 -0.608691 0 0.973107 0 0 -0.374041 -0.58406 0 1.011367 0
102
+ N N54 1 0.14736696 0.86046805 0.22654611 1 0 -0.329221 0 3.471577 0 0 -0.225565 0 3.703059 0 0 -0.244182 0 3.724076 0 0 -0.230359 -0.212994 0 3.688315 0
103
+ N N55 1 0.14737662 0.63953107 0.27345703 1 0 -0.32952 0 3.472078 0 0 -0.225726 0 3.703408 0 0 -0.244336 0 3.724412 0 0 -0.230407 -0.213158 0 3.688669 0
104
+ N N56 1 0.14735390 0.27345513 0.86046659 1 0 -0.32923 0 3.471832 0 0 -0.225775 0 3.703486 0 0 -0.244407 0 3.724517 0 0 -0.230417 -0.213207 0 3.688747 0
105
+ N N57 1 0.14734730 0.22655080 0.63953256 1 0 -0.329321 0 3.471923 0 0 -0.225963 0 3.703712 0 0 -0.244597 0 3.724752 0 0 -0.230458 -0.213393 0 3.688974 0
106
+ N N58 1 0.85262562 0.13953252 0.77345514 1 0 -0.329296 0 3.471749 0 0 -0.225687 0 3.703254 0 0 -0.244309 0 3.724274 0 0 -0.230344 -0.213117 0 3.688509 0
107
+ N N59 1 0.85262430 0.36046950 0.72654952 1 0 -0.329228 0 3.471809 0 0 -0.225592 0 3.703307 0 0 -0.244201 0 3.724297 0 0 -0.230411 -0.21302 0 3.688558 0
108
+ N N60 1 0.85266203 0.72654809 0.13953112 1 0 -0.329311 0 3.471724 0 0 -0.2259 0 3.703444 0 0 -0.244538 0 3.724501 0 0 -0.230494 -0.21333 0 3.688709 0
109
+ N N61 1 0.85264361 0.77345243 0.36046427 1 0 -0.329224 0 3.472204 0 0 -0.225728 0 3.703836 0 0 -0.244352 0 3.724865 0 0 -0.230337 -0.213159 0 3.689099 0
110
+ N N62 1 0.27184382 0.04601285 0.22853878 1 0 -0.385476 0 3.263997 0 0 -0.307319 0 3.538307 0 0 -0.328355 0 3.556829 0 0 -0.363265 -0.292065 0 3.524823 0
111
+ N N63 1 0.27185725 0.45398022 0.27145383 1 0 -0.385591 0 3.263422 0 0 -0.307458 0 3.537796 0 0 -0.328499 0 3.556317 0 0 -0.363285 -0.292206 0 3.524318 0
112
+ N N64 1 0.27183165 0.27145619 0.04601583 1 0 -0.385385 0 3.26342 0 0 -0.307194 0 3.537682 0 0 -0.328236 0 3.55621 0 0 -0.363156 -0.291938 0 3.524197 0
113
+ N N65 1 0.27182939 0.22854395 0.45398564 1 0 -0.385404 0 3.263639 0 0 -0.307228 0 3.537906 0 0 -0.328265 0 3.556426 0 0 -0.363174 -0.291975 0 3.524424 0
114
+ N N66 1 0.72814709 0.95398507 0.77146247 1 0 -0.385515 0 3.263589 0 0 -0.307363 0 3.537921 0 0 -0.328397 0 3.556438 0 0 -0.363279 -0.292109 0 3.52444 0
115
+ N N67 1 0.72815034 0.54601593 0.72855095 1 0 -0.385329 0 3.263838 0 0 -0.307168 0 3.538141 0 0 -0.328205 0 3.556666 0 0 -0.363118 -0.291914 0 3.524655 0
116
+ N N68 1 0.72817761 0.72854085 0.95398365 1 0 -0.385248 0 3.263696 0 0 -0.307054 0 3.53797 0 0 -0.328089 0 3.556492 0 0 -0.363055 -0.291799 0 3.524484 0
117
+ N N69 1 0.72817153 0.77145574 0.54601296 1 0 -0.385349 0 3.2635 0 0 -0.307171 0 3.537774 0 0 -0.328209 0 3.556303 0 0 -0.363164 -0.291913 0 3.524284 0
qmof_database/relaxed_structures/qmof-533212c.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH7C12O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.62934433
5
+ _cell_length_b 14.60750863
6
+ _cell_length_c 14.51948753
7
+ _cell_angle_alpha 90.15253444
8
+ _cell_angle_beta 91.19336520
9
+ _cell_angle_gamma 89.27887130
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH7C12O7
12
+ _chemical_formula_sum 'Al4 H28 C48 O28'
13
+ _cell_volume 1405.62074577
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 0.02240647 0.00661298 0.49836744 1 2.503827 0 0.402244 1.64168 0 2.585092 0
35
+ Al Al1 1 0.52349321 0.00472073 0.50470815 1 2.502016 0 0.398548 1.642936 0 2.571519 0
36
+ Al Al2 1 0.95691679 0.49432634 0.00454157 1 2.502687 0 0.398699 1.631456 0 2.589134 0
37
+ Al Al3 1 0.45569694 0.50951034 0.00869980 1 2.503321 0 0.405434 1.64439 0 2.559189 0
38
+ H H4 1 0.77041345 0.12382917 0.48712266 1 0.604936 0 0.354665 0.428471 0 0.859394 0
39
+ H H5 1 0.27784990 0.88799320 0.51842681 1 0.598365 0 0.35179 0.424128 0 0.86766 0
40
+ H H6 1 0.69457912 0.38207207 0.00008537 1 0.618031 0 0.356441 0.430131 0 0.853617 0
41
+ H H7 1 0.17963410 0.61954744 0.99924395 1 0.64445 0 0.355705 0.429911 0 0.85417 0
42
+ H H8 1 0.88302517 0.48254833 0.74373997 1 0.075114 0 0.099378 0.103185 0 1.0438 0
43
+ H H9 1 0.65177770 0.48540684 0.60929223 1 0.066057 0 0.098536 0.09571 0 1.000935 0
44
+ H H10 1 0.98614543 0.26497211 0.48576035 1 0.058728 0 0.101182 0.104971 0 1.013954 0
45
+ H H11 1 0.70643189 0.37733810 0.47785367 1 0.039149 0 0.101641 0.101518 0 0.997423 0
46
+ H H12 1 0.43309893 0.51196934 0.26715594 1 0.074849 0 0.100952 0.104326 0 1.020348 0
47
+ H H13 1 0.19543210 0.51284404 0.39561753 1 0.068312 0 0.1014 0.100184 0 0.993164 0
48
+ H H14 1 0.48607773 0.74972377 0.51062776 1 0.022331 0 0.093455 0.08938 0 1.064124 0
49
+ H H15 1 0.22370844 0.63239816 0.51882301 1 0.061439 0 0.096104 0.094088 0 1.020083 0
50
+ H H16 1 0.01941351 0.58700111 0.82465636 1 0.100352 0 0.102709 0.095191 0 1.105401 0
51
+ H H17 1 0.32009065 0.59340630 0.73055744 1 0.053748 0 0.097915 0.097173 0 1.001449 0
52
+ H H18 1 0.15529641 0.86760354 0.65091454 1 0.123333 0 0.105549 0.10959 0 1.088174 0
53
+ H H19 1 0.39817922 0.73917858 0.64839418 1 0.083376 0 0.096168 0.088286 0 1.024287 0
54
+ H H20 1 0.94157599 0.24476123 0.00468254 1 0.063342 0 0.09966 0.104866 0 1.026529 0
55
+ H H21 1 0.70642328 0.11662777 0.99181577 1 0.051645 0 0.102564 0.100912 0 0.989717 0
56
+ H H22 1 0.98736626 0.98919328 0.22899297 1 0.060537 0 0.100567 0.106129 0 1.019643 0
57
+ H H23 1 0.72761998 0.98795948 0.10517042 1 0.049898 0 0.103261 0.101301 0 0.986431 0
58
+ H H24 1 0.58556994 0.16186488 0.64051273 1 0.64261 0 0.319662 0.352229 0 0.961281 0
59
+ H H25 1 0.54013570 0.38418300 0.85571543 1 0.646713 0 0.315663 0.352246 0 0.975908 0
60
+ H H26 1 0.08178244 0.85096351 0.36278093 1 0.634672 0 0.319232 0.35212 0 0.967414 0
61
+ H H27 1 0.06494249 0.61821955 0.15828862 1 0.65445 0 0.319177 0.358021 0 0.954718 0
62
+ H H28 1 0.47484653 0.96256290 0.72580326 1 0.67389 0 0.320788 0.364478 0 0.937786 0
63
+ H H29 1 0.40917714 0.72866978 0.92377317 1 0.645434 0 0.318328 0.35167 0 0.944554 0
64
+ H H30 1 0.59896328 0.11669741 0.34055152 1 0.650492 0 0.318207 0.357085 0 0.95843 0
65
+ H H31 1 0.53737859 0.36312976 0.15371503 1 0.629801 0 0.316938 0.34899 0 0.978903 0
66
+ C C32 1 0.26921078 0.06007240 0.34232025 1 1.510056 0 0.265161 0.658671 0 4.068948 0
67
+ C C33 1 0.26628374 0.15877202 0.56955451 1 1.501644 0 0.27048 0.671953 0 4.045941 0
68
+ C C34 1 0.78225468 0.94176656 0.65666758 1 1.500615 0 0.265208 0.654578 0 4.064677 0
69
+ C C35 1 0.77301296 0.85177303 0.43357920 1 1.489934 0 0.269238 0.670058 0 4.035701 0
70
+ C C36 1 0.22145464 0.35419268 0.08611541 1 1.467323 0 0.267308 0.665525 0 4.043272 0
71
+ C C37 1 0.20301914 0.42994532 0.85188081 1 1.498498 0 0.26307 0.653753 0 4.061511 0
72
+ C C38 1 0.70758520 0.64334641 0.91617366 1 1.513258 0 0.272755 0.675489 0 4.032874 0
73
+ C C39 1 0.72506614 0.57036600 0.15957756 1 1.514117 0 0.266927 0.663459 0 4.066661 0
74
+ C C40 1 0.22559719 0.37647177 0.76628938 1 -0.024203 0 -0.030656 -0.236427 0 3.937806 0
75
+ C C41 1 0.07184002 0.37196039 0.69392891 1 0.002985 0 -0.004263 0.073733 0 3.95786 0
76
+ C C42 1 0.40538052 0.32529897 0.75800216 1 0.626706 0 0.099199 0.222869 0 4.028911 0
77
+ C C43 1 0.90593705 0.43389291 0.68829408 1 -0.027796 0 -0.09408 -0.123093 0 3.972905 0
78
+ C C44 1 0.77534580 0.43533965 0.61265113 1 -0.062693 0 -0.097529 -0.08528 0 4.040855 0
79
+ C C45 1 0.26416235 0.24330772 0.62431105 1 0.05889 0 -0.032653 -0.241532 0 3.977621 0
80
+ C C46 1 0.42255160 0.25625165 0.68780286 1 0.531687 0 0.100406 0.227141 0 4.037255 0
81
+ C C47 1 0.09589279 0.30705992 0.62077710 1 0.047918 0 -0.006804 0.071859 0 3.982795 0
82
+ C C48 1 0.96125065 0.31080444 0.54378499 1 -0.036493 0 -0.100467 -0.145475 0 4.005213 0
83
+ C C49 1 0.80465390 0.37423320 0.53904505 1 -0.016041 0 -0.097401 -0.088002 0 4.056189 0
84
+ C C50 1 0.74753674 0.62656657 0.24370151 1 -0.007616 0 -0.027743 -0.224273 0 3.957635 0
85
+ C C51 1 0.59646242 0.63161643 0.31358838 1 0.011137 0 -0.00331 0.072623 0 3.973368 0
86
+ C C52 1 0.92000115 0.68036787 0.25070550 1 0.624415 0 0.096495 0.216008 0 4.040778 0
87
+ C C53 1 0.44351456 0.56516009 0.31958767 1 -0.039413 0 -0.092128 -0.121572 0 3.972033 0
88
+ C C54 1 0.31033702 0.56547176 0.39169221 1 -0.053857 0 -0.096668 -0.086601 0 4.040536 0
89
+ C C55 1 0.77174455 0.76691920 0.37935714 1 0.054303 0 -0.034599 -0.248134 0 3.959318 0
90
+ C C56 1 0.92993924 0.75282019 0.31773766 1 0.551623 0 0.102992 0.231965 0 4.025286 0
91
+ C C57 1 0.61044812 0.70112879 0.38303154 1 0.017205 0 -0.005456 0.077137 0 3.974949 0
92
+ C C58 1 0.47233005 0.69910081 0.45598013 1 -0.072486 0 -0.103381 -0.147982 0 4.011352 0
93
+ C C59 1 0.32560433 0.63278241 0.46077494 1 0.023961 0 -0.099066 -0.086756 0 4.047802 0
94
+ C C60 1 0.73192860 0.71845213 0.84946547 1 0.062965 0 -0.033005 -0.242095 0 3.965406 0
95
+ C C61 1 0.90775396 0.72243799 0.79217616 1 -0.019324 0 -0.007696 0.072278 0 3.971701 0
96
+ C C62 1 0.58723933 0.78862201 0.84581995 1 0.569379 0 0.098218 0.220612 0 4.044712 0
97
+ C C63 1 0.04752366 0.64862745 0.78646706 1 -0.007114 0 -0.106792 -0.157036 0 4.014616 0
98
+ C C64 1 0.21749855 0.65229272 0.73341089 1 -0.06741 0 -0.100533 -0.085562 0 4.055039 0
99
+ C C65 1 0.78166700 0.87087740 0.72931161 1 0.032381 0 -0.030629 -0.236784 0 3.933653 0
100
+ C C66 1 0.61039434 0.86457154 0.78414002 1 0.530552 0 0.100673 0.223556 0 4.032525 0
101
+ C C67 1 0.93905109 0.80123820 0.73593999 1 0.006121 0 -0.003493 0.07895 0 3.948683 0
102
+ C C68 1 0.12136288 0.80511803 0.68671668 1 -0.023229 0 -0.102214 -0.141795 0 3.97385 0
103
+ C C69 1 0.25785180 0.73292136 0.68557287 1 -0.136464 0 -0.100688 -0.087786 0 4.06742 0
104
+ C C70 1 0.24582424 0.26663111 0.13427384 1 0.049563 0 -0.035065 -0.248036 0 3.961674 0
105
+ C C71 1 0.09825364 0.19431092 0.12723898 1 -0.009023 0 -0.005103 0.074554 0 3.966963 0
106
+ C C72 1 0.41753512 0.25489844 0.19170976 1 0.572313 0 0.100203 0.22766 0 4.028798 0
107
+ C C73 1 0.94885741 0.19083120 0.05615061 1 -0.0095 0 -0.10005 -0.142306 0 3.993138 0
108
+ C C74 1 0.81695403 0.11828161 0.04855153 1 -0.049461 0 -0.095334 -0.08346 0 4.048459 0
109
+ C C75 1 0.27419284 0.11719572 0.25887392 1 0.025574 0 -0.028113 -0.227722 0 3.956416 0
110
+ C C76 1 0.43487829 0.17780772 0.25267935 1 0.570435 0 0.097287 0.220339 0 4.039699 0
111
+ C C77 1 0.11159611 0.11987259 0.19112918 1 0.013026 0 -0.005227 0.070641 0 3.97234 0
112
+ C C78 1 0.97430591 0.04679476 0.18183342 1 -0.02183 0 -0.092231 -0.122103 0 3.971095 0
113
+ C C79 1 0.82921409 0.04585035 0.11202524 1 -0.00282 0 -0.094858 -0.084743 0 4.045149 0
114
+ O O80 1 0.09977467 0.04109548 0.37656820 1 -1.256395 0 -0.233761 -0.585552 0 2.360203 0
115
+ O O81 1 0.44001722 0.12158575 0.55230264 1 -1.269388 0 -0.242195 -0.620293 0 2.383937 0
116
+ O O82 1 0.60818009 0.97696306 0.63137697 1 -1.265507 0 -0.251883 -0.629197 0 2.35953 0
117
+ O O83 1 0.94491133 0.89239400 0.44469535 1 -1.268487 0 -0.240788 -0.618699 0 2.408108 0
118
+ O O84 1 0.94403806 0.96356650 0.61789886 1 -1.263999 0 -0.227306 -0.565687 0 2.384687 0
119
+ O O85 1 0.61095342 0.88609760 0.46557020 1 -1.276691 0 -0.233689 -0.592339 0 2.357231 0
120
+ O O86 1 0.44121111 0.03852332 0.38092358 1 -1.26519 0 -0.244821 -0.615156 0 2.374541 0
121
+ O O87 1 0.10033251 0.12214971 0.54529436 1 -1.269832 0 -0.22814 -0.587405 0 2.367315 0
122
+ O O88 1 0.76816626 0.05804810 0.47698109 1 -1.405155 0 -0.447117 -0.986589 0 2.195721 0
123
+ O O89 1 0.27472825 0.95409480 0.52571861 1 -1.403023 0 -0.448477 -0.988108 0 2.210659 0
124
+ O O90 1 0.04964990 0.38246183 0.05643506 1 -1.264524 0 -0.22784 -0.581282 0 2.362498 0
125
+ O O91 1 0.36920319 0.45335958 0.89385315 1 -1.26758 0 -0.247576 -0.627244 0 2.426329 0
126
+ O O92 1 0.52848152 0.61914866 0.93996087 1 -1.249359 0 -0.238558 -0.609732 0 2.305018 0
127
+ O O93 1 0.88923738 0.53763344 0.12568389 1 -1.269685 0 -0.241779 -0.61118 0 2.379659 0
128
+ O O94 1 0.86575745 0.60602934 0.95062702 1 -1.276362 0 -0.232779 -0.595636 0 2.421856 0
129
+ O O95 1 0.55131056 0.56173707 0.12146334 1 -1.26106 0 -0.231488 -0.58705 0 2.342567 0
130
+ O O96 1 0.38245351 0.40326920 0.07740304 1 -1.271853 0 -0.246248 -0.627749 0 2.41622 0
131
+ O O97 1 0.02973547 0.44801289 0.88427190 1 -1.254839 0 -0.232209 -0.576456 0 2.352804 0
132
+ O O98 1 0.70057281 0.44720757 0.98726595 1 -1.419517 0 -0.447407 -0.983007 0 2.190808 0
133
+ O O99 1 0.20017161 0.55810933 0.02343856 1 -1.445691 0 -0.445903 -0.977107 0 2.183159 0
134
+ O O100 1 0.59137081 0.20481262 0.69366756 1 -1.126902 0 -0.33063 -0.389863 0 2.308706 0
135
+ O O101 1 0.56646244 0.33020924 0.81486699 1 -1.146078 0 -0.332159 -0.393452 0 2.328313 0
136
+ O O102 1 0.09263749 0.80564796 0.31144489 1 -1.118188 0 -0.328434 -0.390161 0 2.313842 0
137
+ O O103 1 0.07884894 0.67534569 0.19507053 1 -1.138611 0 -0.332979 -0.3957 0 2.324097 0
138
+ O O104 1 0.45617866 0.92479052 0.78226357 1 -1.151615 0 -0.328773 -0.388666 0 2.295069 0
139
+ O O105 1 0.41944214 0.79031980 0.89631124 1 -1.133082 0 -0.330274 -0.387648 0 2.299718 0
140
+ O O106 1 0.60383408 0.17511930 0.30513615 1 -1.142438 0 -0.333846 -0.399391 0 2.311871 0
141
+ O O107 1 0.56959855 0.31417735 0.19992277 1 -1.118662 0 -0.333891 -0.397255 0 2.308463 0
qmof_database/relaxed_structures/qmof-5b9bf09.cif ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TbH13C18N3O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.88647764
5
+ _cell_length_b 10.47723160
6
+ _cell_length_c 14.69658574
7
+ _cell_angle_alpha 113.04299413
8
+ _cell_angle_beta 87.07828052
9
+ _cell_angle_gamma 96.89041149
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TbH13C18N3O8
12
+ _chemical_formula_sum 'Tb2 H26 C36 N6 O16'
13
+ _cell_volume 828.04475281
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
+ Tb Tb0 1 0.38337376 0.25282443 0.51303046 1 0 2.275838 0 1.630472 0 0 2.135515 0 2.091014 0 0 2.249393 0 1.920286 0 0 1.510134 2.101733 0 2.121356 0
49
+ Tb Tb1 1 0.61663594 0.74717888 0.48696796 1 0 2.275773 0 1.630583 0 0 2.1354 0 2.091197 0 0 2.249314 0 1.920402 0 0 1.510173 2.101622 0 2.121547 0
50
+ H H2 1 0.86766536 0.31810081 0.47828071 1 0 0.437013 0 0.850237 0 0 0.406812 0 0.920097 0 0 0.417705 0 0.904339 0 0 0.310087 0.398837 0 0.931929 0
51
+ H H3 1 0.13234620 0.68190229 0.52171630 1 0 0.436948 0 0.850356 0 0 0.406765 0 0.920157 0 0 0.417655 0 0.904406 0 0 0.310061 0.398796 0 0.931981 0
52
+ H H4 1 0.74146398 0.43844837 0.47270230 1 0 0.430548 0 0.854686 0 0 0.400479 0 0.927985 0 0 0.410894 0 0.913053 0 0 0.309908 0.392885 0 0.939143 0
53
+ H H5 1 0.25854737 0.56155233 0.52729143 1 0 0.430553 0 0.854717 0 0 0.400484 0 0.927992 0 0 0.410901 0 0.913056 0 0 0.309921 0.392886 0 0.939157 0
54
+ H H6 1 0.12981974 0.02149830 0.58197076 1 0 0.459191 0 0.827987 0 0 0.432938 0 0.881611 0 0 0.443766 0 0.866001 0 0 0.310169 0.425589 0 0.892223 0
55
+ H H7 1 0.87019264 0.97850162 0.41802553 1 0 0.459192 0 0.828008 0 0 0.432937 0 0.881637 0 0 0.443767 0 0.866021 0 0 0.310163 0.425586 0 0.892251 0
56
+ H H8 1 0.39194293 0.04428245 0.60633272 1 0 0.441627 0 0.851709 0 0 0.412089 0 0.91426 0 0 0.421879 0 0.900089 0 0 0.309652 0.404894 0 0.925033 0
57
+ H H9 1 0.60807115 0.95571868 0.39366590 1 0 0.441678 0 0.851644 0 0 0.412082 0 0.914268 0 0 0.421886 0 0.900082 0 0 0.309667 0.404889 0 0.925038 0
58
+ H H10 1 0.51565766 0.01645419 0.16135601 1 0 0.114032 0 0.934634 0 0 0.119125 0 1.003749 0 0 0.123124 0 0.999571 0 0 0.112056 0.116125 0 1.006955 0
59
+ H H11 1 0.48432059 0.98354856 0.83864624 1 0 0.113967 0 0.934625 0 0 0.119084 0 1.003718 0 0 0.12308 0 0.999546 0 0 0.11198 0.116084 0 1.006924 0
60
+ H H12 1 0.36403960 0.90887673 0.98638813 1 0 0.110515 0 0.967838 0 0 0.117794 0 1.034943 0 0 0.121283 0 1.033548 0 0 0.107539 0.11544 0 1.035968 0
61
+ H H13 1 0.63594298 0.09112894 0.01361412 1 0 0.110474 0 0.967751 0 0 0.117799 0 1.034839 0 0 0.121294 0 1.033441 0 0 0.10754 0.115455 0 1.035843 0
62
+ H H14 1 0.83526850 0.92020661 0.25737577 1 0 0.076469 0 0.957935 0 0 0.084377 0 1.025431 0 0 0.087984 0 1.021249 0 0 0.113939 0.081849 0 1.0282 0
63
+ H H15 1 0.16471478 0.07977956 0.74262618 1 0 0.076382 0 0.957967 0 0 0.084286 0 1.025473 0 0 0.087931 0 1.021244 0 0 0.113916 0.081763 0 1.028234 0
64
+ H H16 1 0.60208504 0.73247738 0.98711077 1 0 0.104733 0 0.985902 0 0 0.109739 0 1.056674 0 0 0.11382 0 1.054096 0 0 0.104916 0.10707 0 1.058306 0
65
+ H H17 1 0.39790725 0.26751552 0.01288043 1 0 0.104753 0 0.985876 0 0 0.109765 0 1.056642 0 0 0.113845 0 1.054063 0 0 0.104958 0.107097 0 1.05826 0
66
+ H H18 1 0.42807985 0.61664278 0.81894371 1 0 0.104167 0 0.975429 0 0 0.110505 0 1.043952 0 0 0.113687 0 1.040665 0 0 0.109756 0.108333 0 1.045998 0
67
+ H H19 1 0.57193111 0.38336836 0.18105169 1 0 0.104242 0 0.97522 0 0 0.110572 0 1.043791 0 0 0.113751 0 1.040505 0 0 0.109769 0.108413 0 1.045796 0
68
+ H H20 1 0.07342823 0.72997388 0.70154624 1 0 0.098357 0 0.941792 0 0 0.105327 0 1.004499 0 0 0.109244 0 1.000451 0 0 0.11615 0.102751 0 1.006974 0
69
+ H H21 1 0.92657710 0.27003288 0.29845430 1 0 0.098387 0 0.941871 0 0 0.105363 0 1.004546 0 0 0.10928 0 1.0005 0 0 0.11618 0.102784 0 1.007032 0
70
+ H H22 1 0.55084693 0.28605518 0.78169739 1 0 0.108688 0 0.925887 0 0 0.120532 0 0.983045 0 0 0.123653 0 0.980455 0 0 0.11635 0.118399 0 0.9847 0
71
+ H H23 1 0.44914343 0.71394056 0.21830059 1 0 0.108737 0 0.925994 0 0 0.120578 0 0.983126 0 0 0.123698 0 0.980537 0 0 0.116371 0.118443 0 0.984779 0
72
+ H H24 1 0.62345898 0.39672747 0.96502224 1 0 0.112612 0 0.965895 0 0 0.11846 0 1.034632 0 0 0.122611 0 1.031849 0 0 0.108734 0.115587 0 1.036665 0
73
+ H H25 1 0.37653460 0.60325947 0.03498061 1 0 0.112531 0 0.966095 0 0 0.118386 0 1.034825 0 0 0.122527 0 1.032045 0 0 0.108699 0.115513 0 1.03686 0
74
+ H H26 1 0.24849391 0.43139191 0.73953597 1 0 0.072898 0 0.990122 0 0 0.074347 0 1.06805 0 0 0.077741 0 1.065033 0 0 0.115673 0.071134 0 1.072018 0
75
+ H H27 1 0.75150024 0.56860849 0.26046856 1 0 0.072815 0 0.990116 0 0 0.074286 0 1.068049 0 0 0.077657 0 1.065056 0 0 0.115609 0.071069 0 1.072024 0
76
+ C C28 1 0.25538382 0.04247440 0.32868615 1 0 0.652698 0 3.915374 0 0 0.601144 0 4.211596 0 0 0.63395 0 4.212105 0 0 0.202168 0.577914 0 4.215873 0
77
+ C C29 1 0.74460435 0.95751550 0.67131393 1 0 0.652492 0 3.915436 0 0 0.600922 0 4.211697 0 0 0.633725 0 4.21222 0 0 0.202147 0.57768 0 4.215989 0
78
+ C C30 1 0.18643162 0.97501070 0.22320407 1 0 -0.126006 0 3.750519 0 0 -0.09935 0 3.984329 0 0 -0.111859 0 4.008306 0 0 -0.015707 -0.090715 0 3.968 0
79
+ C C31 1 0.81358099 0.02498150 0.77679664 1 0 -0.12595 0 3.750191 0 0 -0.099321 0 3.98408 0 0 -0.111828 0 4.008064 0 0 -0.015678 -0.090682 0 3.967757 0
80
+ C C32 1 0.33790041 0.97178736 0.14577831 1 0 -0.001123 0 3.664468 0 0 -0.030446 0 3.916139 0 0 -0.025154 0 3.932876 0 0 -0.056941 -0.033814 0 3.905461 0
81
+ C C33 1 0.66209022 0.02821586 0.85423230 1 0 -0.001097 0 3.664299 0 0 -0.030433 0 3.91602 0 0 -0.025144 0 3.932763 0 0 -0.056873 -0.033794 0 3.905329 0
82
+ C C34 1 0.25536381 0.91265116 0.04931259 1 0 -0.138073 0 3.680085 0 0 -0.15562 0 3.929242 0 0 -0.163163 0 3.949626 0 0 -0.078086 -0.15131 0 3.916603 0
83
+ C C35 1 0.74463239 0.08734888 0.95068913 1 0 -0.138125 0 3.68024 0 0 -0.155733 0 3.929406 0 0 -0.163279 0 3.949779 0 0 -0.078107 -0.151429 0 3.916774 0
84
+ C C36 1 0.02606934 0.85564664 0.03235253 1 0 0.185287 0 3.741362 0 0 0.18328 0 3.985823 0 0 0.190364 0 4.003992 0 0 0.125084 0.178791 0 3.97411 0
85
+ C C37 1 0.97393471 0.14435350 0.96764309 1 0 0.185495 0 3.741889 0 0 0.183548 0 3.986335 0 0 0.190627 0 4.004512 0 0 0.125194 0.17907 0 3.974615 0
86
+ C C38 1 0.95867463 0.91751516 0.19895974 1 0 0.136302 0 3.708259 0 0 0.098342 0 3.969736 0 0 0.106404 0 3.984745 0 0 0.057071 0.093273 0 3.958987 0
87
+ C C39 1 0.04131540 0.08247452 0.80103893 1 0 0.136528 0 3.708282 0 0 0.09857 0 3.969767 0 0 0.106605 0 3.984764 0 0 0.057108 0.093496 0 3.959026 0
88
+ C C40 1 0.92620876 0.78940888 0.93176385 1 0 0.177046 0 3.760842 0 0 0.17701 0 4.003897 0 0 0.183963 0 4.022876 0 0 0.121782 0.172547 0 3.991187 0
89
+ C C41 1 0.07375935 0.21057902 0.06823021 1 0 0.176964 0 3.760889 0 0 0.176791 0 4.004106 0 0 0.183748 0 4.02308 0 0 0.121516 0.172321 0 3.991397 0
90
+ C C42 1 0.69859735 0.72848168 0.92126929 1 0 -0.141031 0 3.715131 0 0 -0.159439 0 3.963843 0 0 -0.16738 0 3.984419 0 0 -0.082504 -0.154509 0 3.950581 0
91
+ C C43 1 0.30139151 0.27151396 0.07872730 1 0 -0.141007 0 3.714934 0 0 -0.15937 0 3.963659 0 0 -0.16731 0 3.984235 0 0 -0.082437 -0.15444 0 3.950393 0
92
+ C C44 1 0.60405573 0.66429597 0.82790279 1 0 -0.003017 0 3.704258 0 0 -0.031591 0 3.954171 0 0 -0.026121 0 3.970934 0 0 -0.063168 -0.034972 0 3.943205 0
93
+ C C45 1 0.39593281 0.33570628 0.17209802 1 0 -0.003177 0 3.703778 0 0 -0.031731 0 3.95367 0 0 -0.026266 0 3.970446 0 0 -0.063134 -0.035105 0 3.942707 0
94
+ C C46 1 0.73813795 0.66294613 0.74624539 1 0 -0.132019 0 3.720575 0 0 -0.110176 0 3.9579 0 0 -0.123056 0 3.980771 0 0 -0.016279 -0.101536 0 3.942868 0
95
+ C C47 1 0.26185355 0.33706021 0.25376593 1 0 -0.13182 0 3.720645 0 0 -0.110032 0 3.957942 0 0 -0.122916 0 3.98082 0 0 -0.016264 -0.101392 0 3.942915 0
96
+ C C48 1 0.96364056 0.72916740 0.76361384 1 0 0.125573 0 3.668652 0 0 0.090589 0 3.931505 0 0 0.098394 0 3.946566 0 0 0.052604 0.085464 0 3.92117 0
97
+ C C49 1 0.03637379 0.27084369 0.23639182 1 0 0.125442 0 3.668665 0 0 0.090506 0 3.931446 0 0 0.098309 0 3.946512 0 0 0.052567 0.085381 0 3.921114 0
98
+ C C50 1 0.64576885 0.58525759 0.64441146 1 0 0.735686 0 3.817757 0 0 0.688281 0 4.102868 0 0 0.72492 0 4.095212 0 0 0.240667 0.663794 0 4.109743 0
99
+ C C51 1 0.35423705 0.41474106 0.35558041 1 0 0.735571 0 3.818335 0 0 0.688238 0 4.103335 0 0 0.72488 0 4.09568 0 0 0.240631 0.663741 0 4.110225 0
100
+ C C52 1 0.86565862 0.29240269 0.63770095 1 0 0.732521 0 3.843046 0 0 0.684462 0 4.129128 0 0 0.721142 0 4.12179 0 0 0.240833 0.659582 0 4.136375 0
101
+ C C53 1 0.13434900 0.70760864 0.36230473 1 0 0.732218 0 3.842887 0 0 0.684005 0 4.129177 0 0 0.72069 0 4.12186 0 0 0.240651 0.659147 0 4.136383 0
102
+ C C54 1 0.89726841 0.34889816 0.74656830 1 0 -0.141902 0 3.752546 0 0 -0.121498 0 3.992422 0 0 -0.134658 0 4.016041 0 0 -0.016594 -0.112819 0 3.976863 0
103
+ C C55 1 0.10273733 0.65110191 0.25342732 1 0 -0.141798 0 3.752324 0 0 -0.12122 0 3.992056 0 0 -0.134382 0 4.015682 0 0 -0.016524 -0.112553 0 3.976494 0
104
+ C C56 1 0.71822098 0.33893630 0.81083698 1 0 0.003732 0 3.686771 0 0 -0.024333 0 3.936699 0 0 -0.01916 0 3.954232 0 0 -0.056415 -0.027248 0 3.924537 0
105
+ C C57 1 0.28179185 0.66106324 0.18915581 1 0 0.00355 0 3.686981 0 0 -0.024536 0 3.936862 0 0 -0.019366 0 3.954395 0 0 -0.056511 -0.027436 0 3.924691 0
106
+ C C58 1 0.75753223 0.39920019 0.91187639 1 0 -0.129066 0 3.679691 0 0 -0.148807 0 3.930845 0 0 -0.156364 0 3.951356 0 0 -0.074621 -0.14409 0 3.917427 0
107
+ C C59 1 0.24248014 0.60079726 0.08812550 1 0 -0.128922 0 3.67988 0 0 -0.148706 0 3.931032 0 0 -0.156252 0 3.951532 0 0 -0.074555 -0.143989 0 3.91761 0
108
+ C C60 1 0.97546861 0.46688046 0.94639455 1 0 0.185305 0 3.74092 0 0 0.18441 0 3.983386 0 0 0.191605 0 4.001412 0 0 0.127008 0.179824 0 3.971468 0
109
+ C C61 1 0.02452909 0.53311967 0.05360857 1 0 0.185409 0 3.740841 0 0 0.184573 0 3.983242 0 0 0.191775 0 4.001259 0 0 0.127091 0.179981 0 3.971325 0
110
+ C C62 1 0.10813289 0.41932977 0.78802618 1 0 0.123486 0 3.712346 0 0 0.0867 0 3.976493 0 0 0.094035 0 3.99277 0 0 0.055934 0.082105 0 3.965927 0
111
+ C C63 1 0.89186952 0.58067424 0.21197646 1 0 0.123555 0 3.712315 0 0 0.086707 0 3.976421 0 0 0.094051 0 3.992724 0 0 0.055989 0.082108 0 3.965864 0
112
+ N N64 1 0.88039057 0.85786355 0.10700446 1 0 -0.334759 0 3.073712 0 0 -0.299381 0 3.344321 0 0 -0.311789 0 3.359595 0 0 -0.312188 -0.29116 0 3.333883 0
113
+ N N65 1 0.11958694 0.14212717 0.89299985 1 0 -0.334933 0 3.074217 0 0 -0.299545 0 3.344772 0 0 -0.31195 0 3.360056 0 0 -0.312228 -0.291326 0 3.334335 0
114
+ N N66 1 0.05737130 0.78989293 0.85375179 1 0 -0.333758 0 3.037342 0 0 -0.301306 0 3.308584 0 0 -0.313727 0 3.324094 0 0 -0.31203 -0.292644 0 3.297693 0
115
+ N N67 1 0.94262557 0.21010910 0.14624970 1 0 -0.333737 0 3.036979 0 0 -0.301254 0 3.308262 0 0 -0.313673 0 3.323767 0 0 -0.31195 -0.292599 0 3.297379 0
116
+ N N68 1 0.14872383 0.47659671 0.88485918 1 0 -0.327836 0 3.051645 0 0 -0.292497 0 3.320251 0 0 -0.304849 0 3.33551 0 0 -0.309828 -0.283802 0 3.309257 0
117
+ N N69 1 0.85127364 0.52339975 0.11513832 1 0 -0.327868 0 3.05161 0 0 -0.292549 0 3.32024 0 0 -0.304902 0 3.335496 0 0 -0.309862 -0.283849 0 3.30924 0
118
+ O O70 1 0.10212320 0.07747746 0.39658542 1 0 -0.6982 0 2.018536 0 0 -0.642452 0 2.254074 0 0 -0.673864 0 2.244191 0 0 -0.358012 -0.624985 0 2.260251 0
119
+ O O71 1 0.89787103 0.92252159 0.60341606 1 0 -0.69809 0 2.018617 0 0 -0.642333 0 2.254139 0 0 -0.673755 0 2.244268 0 0 -0.357999 -0.624862 0 2.260317 0
120
+ O O72 1 0.46783278 0.07387484 0.35261724 1 0 -0.697311 0 1.964571 0 0 -0.640194 0 2.200856 0 0 -0.671849 0 2.19022 0 0 -0.369591 -0.623093 0 2.207619 0
121
+ O O73 1 0.53214991 0.92612064 0.64738544 1 0 -0.697306 0 1.964585 0 0 -0.640127 0 2.200798 0 0 -0.671784 0 2.190161 0 0 -0.369623 -0.62302 0 2.207563 0
122
+ O O74 1 0.49233041 0.48341114 0.63083080 1 0 -0.730509 0 2.044946 0 0 -0.677306 0 2.298315 0 0 -0.711524 0 2.284114 0 0 -0.376826 -0.659568 0 2.305671 0
123
+ O O75 1 0.50768325 0.51658402 0.36916921 1 0 -0.730481 0 2.045015 0 0 -0.677328 0 2.298414 0 0 -0.711509 0 2.284111 0 0 -0.376887 -0.659591 0 2.305779 0
124
+ O O76 1 0.72961428 0.62151363 0.57436267 1 0 -0.771962 0 2.055359 0 0 -0.713437 0 2.308199 0 0 -0.748016 0 2.292511 0 0 -0.404656 -0.695633 0 2.316427 0
125
+ O O77 1 0.27040110 0.37848896 0.42563082 1 0 -0.771951 0 2.055595 0 0 -0.713477 0 2.308428 0 0 -0.748053 0 2.292745 0 0 -0.404635 -0.695663 0 2.316653 0
126
+ O O78 1 0.67294939 0.22772883 0.60269764 1 0 -0.733813 0 2.061539 0 0 -0.678837 0 2.320698 0 0 -0.71382 0 2.305914 0 0 -0.404518 -0.660634 0 2.328384 0
127
+ O O79 1 0.32707771 0.77227470 0.39729885 1 0 -0.733665 0 2.061569 0 0 -0.678631 0 2.320782 0 0 -0.713626 0 2.306004 0 0 -0.404436 -0.660432 0 2.328451 0
128
+ O O80 1 0.03064619 0.31423222 0.58343027 1 0 -0.749941 0 2.058917 0 0 -0.68954 0 2.309144 0 0 -0.724971 0 2.293531 0 0 -0.39966 -0.671521 0 2.317743 0
129
+ O O81 1 0.96934627 0.68577964 0.41657546 1 0 -0.749824 0 2.058823 0 0 -0.689435 0 2.309203 0 0 -0.724848 0 2.29352 0 0 -0.399648 -0.671427 0 2.317802 0
130
+ O O82 1 0.73293944 0.33591288 0.44921899 1 0 -0.879807 0 1.899671 0 0 -0.83393 0 2.101597 0 0 -0.860514 0 2.065463 0 0 -0.626157 -0.820552 0 2.123555 0
131
+ O O83 1 0.26706966 0.66408708 0.55077661 1 0 -0.879739 0 1.899799 0 0 -0.833863 0 2.10166 0 0 -0.860454 0 2.065524 0 0 -0.626128 -0.820489 0 2.123614 0
132
+ O O84 1 0.27424120 0.08097257 0.58078944 1 0 -0.934151 0 1.872837 0 0 -0.892083 0 2.076413 0 0 -0.919712 0 2.039553 0 0 -0.644416 -0.879298 0 2.099333 0
133
+ O O85 1 0.72577139 0.91902974 0.41921013 1 0 -0.934206 0 1.872749 0 0 -0.892054 0 2.076434 0 0 -0.919711 0 2.039536 0 0 -0.644444 -0.879265 0 2.099354 0
qmof_database/relaxed_structures/qmof-5e4e81a.cif ADDED
@@ -0,0 +1,345 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH12C17N7O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.79681083
5
+ _cell_length_b 22.41664360
6
+ _cell_length_c 22.41807166
7
+ _cell_angle_alpha 88.27031109
8
+ _cell_angle_beta 79.98441387
9
+ _cell_angle_gamma 79.98532685
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH12C17N7O2
12
+ _chemical_formula_sum 'Ag8 H96 C136 N56 O16'
13
+ _cell_volume 3799.69100665
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
+ Ag Ag0 1 0.09214163 0.50851801 0.11954170 1 0.565921 0 0.428733 0.253103 0 2.070651 0
35
+ Ag Ag1 1 0.72029969 0.99150305 0.38043196 1 0.564884 0 0.428826 0.253688 0 2.070359 0
36
+ Ag Ag2 1 0.10068226 0.11949462 0.99149147 1 0.56688 0 0.429196 0.254351 0 2.071459 0
37
+ Ag Ag3 1 0.21157029 0.38049233 0.50844057 1 0.565314 0 0.428903 0.254714 0 2.0701 0
38
+ Ag Ag4 1 0.90785429 0.49147954 0.88045389 1 0.565911 0 0.428738 0.253188 0 2.070571 0
39
+ Ag Ag5 1 0.27968903 0.00849495 0.61956792 1 0.564746 0 0.428836 0.253689 0 2.070355 0
40
+ Ag Ag6 1 0.89932242 0.88050927 0.00850776 1 0.566916 0 0.429193 0.254318 0 2.071589 0
41
+ Ag Ag7 1 0.78842539 0.61950612 0.49156122 1 0.565326 0 0.428876 0.254655 0 2.070093 0
42
+ H H8 1 0.07915429 0.53235066 0.27423613 1 0.115747 0 0.111835 0.129316 0 1.014419 0
43
+ H H9 1 0.90193274 0.53514048 0.37698282 1 0.07768 0 0.117204 0.086522 0 0.990551 0
44
+ H H10 1 0.96604979 0.71097731 0.40643732 1 0.107159 0 0.115413 0.091691 0 0.998791 0
45
+ H H11 1 0.14622110 0.71710117 0.30410884 1 0.168735 0 0.10929 0.118195 0 1.050739 0
46
+ H H12 1 0.37881247 0.62893676 0.01712595 1 0.076643 0 0.113623 0.119276 0 1.008087 0
47
+ H H13 1 0.58123767 0.57991531 0.92648226 1 0.089555 0 0.111467 0.07574 0 1.021443 0
48
+ H H14 1 0.87827427 0.46654960 0.03463727 1 0.128517 0 0.112421 0.085053 0 1.017956 0
49
+ H H15 1 0.69213421 0.50994207 0.12827281 1 0.107903 0 0.107587 0.120827 0 1.02322 0
50
+ H H16 1 0.28773905 0.38894489 0.17779180 1 0.108575 0 0.118654 0.09277 0 0.989829 0
51
+ H H17 1 0.48350392 0.35377295 0.25455568 1 0.091352 0 0.117262 0.123808 0 0.972728 0
52
+ H H18 1 0.61930743 0.43093439 0.30096210 1 0.079639 0 0.114096 0.109705 0 0.976791 0
53
+ H H19 1 0.54614782 0.54072370 0.27086088 1 0.148901 0 0.108766 0.120947 0 1.042062 0
54
+ H H20 1 0.88547428 0.96770268 0.22573979 1 0.104683 0 0.112252 0.128974 0 1.014385 0
55
+ H H21 1 0.81396338 0.96485997 0.12295662 1 0.08694 0 0.117703 0.087745 0 0.989701 0
56
+ H H22 1 0.08340424 0.78899411 0.09362409 1 0.132519 0 0.115014 0.092024 0 0.997967 0
57
+ H H23 1 0.16764221 0.78302007 0.19591412 1 0.16765 0 0.109437 0.117999 0 1.05006 0
58
+ H H24 1 0.02493918 0.87100878 0.48285721 1 0.071093 0 0.113037 0.118419 0 1.008335 0
59
+ H H25 1 0.08774666 0.91997188 0.57354965 1 0.086487 0 0.111083 0.075969 0 1.02189 0
60
+ H H26 1 0.37937872 0.03343956 0.46543927 1 0.115512 0 0.111919 0.084346 0 1.019236 0
61
+ H H27 1 0.33035137 0.99003657 0.37178839 1 0.092556 0 0.107179 0.120744 0 1.023391 0
62
+ H H28 1 0.85447254 0.11108721 0.32195467 1 0.110468 0 0.118896 0.092023 0 0.989226 0
63
+ H H29 1 0.09173449 0.14625101 0.24514543 1 0.090495 0 0.117425 0.123049 0 0.972985 0
64
+ H H30 1 0.35139252 0.06908671 0.19890782 1 0.09602 0 0.115089 0.110289 0 0.978655 0
65
+ H H31 1 0.35806768 0.95933276 0.22913775 1 0.126366 0 0.110078 0.122413 0 1.039901 0
66
+ H H32 1 0.11177204 0.27422129 0.96760661 1 0.135195 0 0.11178 0.129172 0 1.01469 0
67
+ H H33 1 0.93734208 0.37697436 0.96484339 1 0.077654 0 0.116518 0.086628 0 0.99021 0
68
+ H H34 1 0.17694989 0.40636653 0.78895044 1 0.105078 0 0.114907 0.091451 0 0.999099 0
69
+ H H35 1 0.36375756 0.30413673 0.78292067 1 0.180737 0 0.109322 0.117593 0 1.05025 0
70
+ H H36 1 0.50791982 0.01713271 0.87094574 1 0.07481 0 0.113505 0.119005 0 1.010078 0
71
+ H H37 1 0.66133112 0.92644168 0.91994742 1 0.087939 0 0.110708 0.075882 0 1.021098 0
72
+ H H38 1 0.84447197 0.03459547 0.03348503 1 0.110852 0 0.112297 0.084773 0 1.0197 0
73
+ H H39 1 0.70182754 0.12825015 0.99005812 1 0.122026 0 0.107262 0.120336 0 1.024301 0
74
+ H H40 1 0.17639894 0.17794910 0.11098053 1 0.111012 0 0.119331 0.092799 0 0.988915 0
75
+ H H41 1 0.33698220 0.25471473 0.14615454 1 0.089466 0 0.117558 0.123213 0 0.973688 0
76
+ H H42 1 0.55030402 0.30101354 0.06898726 1 0.101608 0 0.115914 0.11213 0 0.976937 0
77
+ H H43 1 0.58709551 0.27079672 0.95922146 1 0.144295 0 0.10936 0.122181 0 1.041103 0
78
+ H H44 1 0.35400577 0.22573225 0.53232879 1 0.11134 0 0.112265 0.128832 0 1.014872 0
79
+ H H45 1 0.27953989 0.12299924 0.53505471 1 0.087856 0 0.116971 0.087448 0 0.989577 0
80
+ H H46 1 0.37179733 0.09368040 0.71105950 1 0.106616 0 0.115495 0.091748 0 0.998989 0
81
+ H H47 1 0.45046457 0.19587734 0.71711173 1 0.171957 0 0.109637 0.117125 0 1.049688 0
82
+ H H48 1 0.39535855 0.48303635 0.62887031 1 0.080209 0 0.113216 0.119012 0 1.00834 0
83
+ H H49 1 0.50751174 0.57363071 0.57988667 1 0.095497 0 0.1107 0.075621 0 1.022277 0
84
+ H H50 1 0.91285314 0.46536600 0.46663968 1 0.131109 0 0.111816 0.084587 0 1.018549 0
85
+ H H51 1 0.82005035 0.37176355 0.51008289 1 0.133353 0 0.107125 0.120503 0 1.023044 0
86
+ H H52 1 0.46551306 0.32207900 0.38901231 1 0.113236 0 0.1192 0.092107 0 0.990251 0
87
+ H H53 1 0.73802426 0.24530464 0.35384830 1 0.090652 0 0.11759 0.123438 0 0.973575 0
88
+ H H54 1 0.92039677 0.19901520 0.43100949 1 0.092703 0 0.115407 0.111248 0 0.976084 0
89
+ H H55 1 0.81722774 0.22920557 0.54077025 1 0.133993 0 0.109421 0.122433 0 1.040922 0
90
+ H H56 1 0.92083985 0.46764960 0.72576371 1 0.115822 0 0.111872 0.129365 0 1.014391 0
91
+ H H57 1 0.09805896 0.46485978 0.62301685 1 0.07767 0 0.117202 0.086526 0 0.990571 0
92
+ H H58 1 0.03394567 0.28902250 0.59356402 1 0.107183 0 0.11542 0.091703 0 0.998773 0
93
+ H H59 1 0.85377612 0.28289909 0.69589310 1 0.168723 0 0.109281 0.118178 0 1.050742 0
94
+ H H60 1 0.62119235 0.37106350 0.98287365 1 0.076573 0 0.113649 0.11929 0 1.008055 0
95
+ H H61 1 0.41876294 0.42008360 0.07351701 1 0.089597 0 0.111481 0.075756 0 1.021436 0
96
+ H H62 1 0.12172354 0.53344976 0.96536325 1 0.128456 0 0.112398 0.08502 0 1.017935 0
97
+ H H63 1 0.30786857 0.49005955 0.87172813 1 0.10794 0 0.107581 0.120829 0 1.02323 0
98
+ H H64 1 0.71226056 0.61105447 0.82220695 1 0.108118 0 0.118662 0.092797 0 0.989784 0
99
+ H H65 1 0.51649660 0.64622640 0.74544218 1 0.091337 0 0.117271 0.123772 0 0.972734 0
100
+ H H66 1 0.38069264 0.56906497 0.69903620 1 0.079602 0 0.114095 0.109752 0 0.976817 0
101
+ H H67 1 0.45385293 0.45927611 0.72913653 1 0.149007 0 0.108746 0.120916 0 1.042106 0
102
+ H H68 1 0.11452642 0.03229668 0.77426045 1 0.104677 0 0.112238 0.128957 0 1.014369 0
103
+ H H69 1 0.18603710 0.03514165 0.87704273 1 0.086962 0 0.117701 0.087753 0 0.989758 0
104
+ H H70 1 0.91660217 0.21100661 0.90637372 1 0.132571 0 0.11506 0.09209 0 0.997999 0
105
+ H H71 1 0.83235849 0.21698110 0.80408523 1 0.167577 0 0.109438 0.117995 0 1.050089 0
106
+ H H72 1 0.97506677 0.12899194 0.51714105 1 0.070714 0 0.113036 0.118405 0 1.00842 0
107
+ H H73 1 0.91225640 0.08002974 0.42644845 1 0.086532 0 0.111045 0.075898 0 1.021959 0
108
+ H H74 1 0.62061737 0.96656251 0.53455647 1 0.115519 0 0.111899 0.084329 0 1.019205 0
109
+ H H75 1 0.66964784 0.00996505 0.62820707 1 0.09272 0 0.107143 0.120679 0 1.023537 0
110
+ H H76 1 0.14552260 0.88891350 0.67804525 1 0.110518 0 0.118906 0.092007 0 0.98927 0
111
+ H H77 1 0.90826178 0.85374925 0.75485360 1 0.090519 0 0.117408 0.123022 0 0.973025 0
112
+ H H78 1 0.64860515 0.93091355 0.80109368 1 0.095982 0 0.115045 0.110225 0 0.978684 0
113
+ H H79 1 0.64193379 0.04066750 0.77086257 1 0.126434 0 0.110084 0.12243 0 1.039972 0
114
+ H H80 1 0.88823220 0.72577671 0.03238955 1 0.13514 0 0.111789 0.129144 0 1.014664 0
115
+ H H81 1 0.06266039 0.62302318 0.03515216 1 0.07752 0 0.11653 0.086604 0 0.990212 0
116
+ H H82 1 0.82305823 0.59363011 0.21104640 1 0.105346 0 0.114869 0.091436 0 0.99916 0
117
+ H H83 1 0.63624907 0.69586173 0.21707803 1 0.180846 0 0.109313 0.117547 0 1.050171 0
118
+ H H84 1 0.49207686 0.98286710 0.12905568 1 0.074862 0 0.113529 0.11901 0 1.010072 0
119
+ H H85 1 0.33866465 0.07355813 0.08005489 1 0.087914 0 0.110685 0.075872 0 1.021124 0
120
+ H H86 1 0.15552615 0.96540480 0.96651602 1 0.110881 0 0.112277 0.084752 0 1.019661 0
121
+ H H87 1 0.29817538 0.87175056 0.00994184 1 0.12208 0 0.107263 0.120331 0 1.024329 0
122
+ H H88 1 0.82360325 0.82205026 0.88901696 1 0.110986 0 0.119303 0.092766 0 0.988983 0
123
+ H H89 1 0.66302656 0.74528282 0.85384381 1 0.08954 0 0.117548 0.123154 0 0.973773 0
124
+ H H90 1 0.44970039 0.69898537 0.93101084 1 0.101652 0 0.11594 0.112218 0 0.976894 0
125
+ H H91 1 0.41290624 0.72920264 0.04077647 1 0.144358 0 0.109342 0.122097 0 1.04112 0
126
+ H H92 1 0.64599973 0.77426484 0.46767170 1 0.111541 0 0.11226 0.128848 0 1.014872 0
127
+ H H93 1 0.72046081 0.87699921 0.46494598 1 0.08785 0 0.116974 0.087491 0 0.989561 0
128
+ H H94 1 0.62820161 0.90631670 0.28894103 1 0.106684 0 0.115491 0.09179 0 0.998978 0
129
+ H H95 1 0.54954780 0.80411885 0.28289014 1 0.172065 0 0.109623 0.11712 0 1.049642 0
130
+ H H96 1 0.60463781 0.51696437 0.37112970 1 0.080247 0 0.113221 0.119043 0 1.008292 0
131
+ H H97 1 0.49249081 0.42636865 0.42011560 1 0.095537 0 0.110691 0.075667 0 1.022251 0
132
+ H H98 1 0.08714494 0.53463472 0.53336377 1 0.131035 0 0.111823 0.084559 0 1.018518 0
133
+ H H99 1 0.17994913 0.62823581 0.48991728 1 0.13338 0 0.107136 0.120531 0 1.023029 0
134
+ H H100 1 0.53448683 0.67792081 0.61098980 1 0.113236 0 0.119211 0.092091 0 0.990224 0
135
+ H H101 1 0.26197852 0.75469607 0.64615308 1 0.090369 0 0.117634 0.123494 0 0.973668 0
136
+ H H102 1 0.07960678 0.80098461 0.56899286 1 0.092693 0 0.115461 0.111304 0 0.976076 0
137
+ H H103 1 0.18276839 0.77079379 0.45923064 1 0.134002 0 0.109421 0.122399 0 1.040913 0
138
+ C C104 1 0.06294390 0.57261775 0.30207742 1 0.014723 0 -0.078055 -0.159166 0 3.918757 0
139
+ C C105 1 0.96078525 0.57426147 0.35951833 1 0.506315 0 0.04286 0.093815 0 3.953204 0
140
+ C C106 1 0.99522467 0.67249404 0.37550936 1 0.454854 0 0.040641 0.087023 0 3.936105 0
141
+ C C107 1 0.09756434 0.67537173 0.31869371 1 -0.024999 0 -0.073771 -0.135958 0 3.901897 0
142
+ C C108 1 0.13462631 0.62420473 0.28111616 1 -0.030165 0 0.015324 0.065585 0 4.006663 0
143
+ C C109 1 0.23783545 0.62794785 0.22078346 1 0.937678 0 0.229216 0.22267 0 3.982015 0
144
+ C C110 1 0.40166150 0.60502476 0.13207310 1 0.948387 0 0.221305 0.209557 0 4.022315 0
145
+ C C111 1 0.51822405 0.57383238 0.08037141 1 -0.04912 0 0.012512 0.0655 0 4.014455 0
146
+ C C112 1 0.48971036 0.59345447 0.02230741 1 0.041454 0 -0.079239 -0.158972 0 3.947185 0
147
+ C C113 1 0.60182151 0.56624388 0.97213489 1 0.475214 0 0.039527 0.094569 0 3.961055 0
148
+ C C114 1 0.76607370 0.50255337 0.03175758 1 0.465258 0 0.040521 0.081134 0 3.96763 0
149
+ C C115 1 0.65962552 0.52687606 0.08485862 1 0.00111 0 -0.084223 -0.159712 0 3.933412 0
150
+ C C116 1 0.38847199 0.51896718 0.20725859 1 0.82231 0 0.215526 0.297241 0 4.024464 0
151
+ C C117 1 0.35197340 0.42038014 0.19878088 1 0.486876 0 0.051524 0.106571 0 3.93455 0
152
+ C C118 1 0.45789152 0.40147385 0.24221360 1 -0.044523 0 -0.074535 -0.124353 0 3.956972 0
153
+ C C119 1 0.53081485 0.44444401 0.26856310 1 0.037602 0 -0.052843 0.008247 0 3.953788 0
154
+ C C120 1 0.49403558 0.50505341 0.25145792 1 0.031273 0 -0.076726 -0.186652 0 3.927757 0
155
+ C C121 1 0.93747087 0.92744060 0.19790705 1 0.034493 0 -0.077034 -0.156614 0 3.917158 0
156
+ C C122 1 0.89443110 0.92575676 0.14045988 1 0.471717 0 0.040152 0.090252 0 3.952506 0
157
+ C C123 1 0.04321537 0.82750499 0.12451851 1 0.45356 0 0.041885 0.086468 0 3.932126 0
158
+ C C124 1 0.09179760 0.82472767 0.18130268 1 -0.037829 0 -0.073842 -0.13635 0 3.901422 0
159
+ C C125 1 0.04000999 0.87590372 0.21886109 1 -0.004818 0 0.014705 0.064917 0 4.008403 0
160
+ C C126 1 0.08670139 0.87214939 0.27917776 1 0.931118 0 0.229681 0.223388 0 3.981963 0
161
+ C C127 1 0.13886873 0.89502644 0.36790893 1 0.942274 0 0.222301 0.209568 0 4.024356 0
162
+ C C128 1 0.17243659 0.92615008 0.41965457 1 -0.009661 0 0.012459 0.066114 0 4.016909 0
163
+ C C129 1 0.10553500 0.90648262 0.47770488 1 0.065827 0 -0.078644 -0.157632 0 3.948011 0
164
+ C C130 1 0.14032531 0.93364744 0.52789684 1 0.477454 0 0.039151 0.092522 0 3.963255 0
165
+ C C131 1 0.30043075 0.99739993 0.46830399 1 0.557255 0 0.040939 0.080651 0 3.966469 0
166
+ C C132 1 0.27137651 0.97309662 0.41520170 1 -0.086027 0 -0.083842 -0.159747 0 3.932559 0
167
+ C C133 1 0.11500691 0.98109079 0.29270067 1 0.838832 0 0.215054 0.296394 0 4.025162 0
168
+ C C134 1 0.97124960 0.07966569 0.30102439 1 0.442972 0 0.051161 0.10608 0 3.932691 0
169
+ C C135 1 0.10166792 0.09857457 0.25757536 1 0.065164 0 -0.072604 -0.120092 0 3.957039 0
170
+ C C136 1 0.24397504 0.05560775 0.23130607 1 -0.045062 0 -0.053479 0.006015 0 3.956498 0
171
+ C C137 1 0.25080369 0.99501153 0.24849453 1 0.024321 0 -0.078811 -0.187968 0 3.925713 0
172
+ C C138 1 0.13580893 0.30206637 0.92735026 1 -0.019658 0 -0.078275 -0.158171 0 3.920066 0
173
+ C C139 1 0.03524225 0.35949979 0.92570984 1 0.498714 0 0.043257 0.093029 0 3.952244 0
174
+ C C140 1 0.16775429 0.37546412 0.82745248 1 0.4755 0 0.040666 0.085763 0 3.936377 0
175
+ C C141 1 0.27327634 0.31870281 0.82462882 1 -0.03213 0 -0.072913 -0.133827 0 3.901011 0
176
+ C C142 1 0.25923269 0.28113898 0.87579649 1 -0.003556 0 0.013393 0.063458 0 4.010616 0
177
+ C C143 1 0.36624912 0.22081979 0.87201426 1 0.938037 0 0.23151 0.224048 0 3.982189 0
178
+ C C144 1 0.50694698 0.13206624 0.89490845 1 0.939683 0 0.222172 0.209753 0 4.021661 0
179
+ C C145 1 0.59214844 0.08034063 0.92609808 1 -0.00155 0 0.012852 0.066807 0 4.017355 0
180
+ C C146 1 0.58329940 0.02228721 0.90643125 1 0.067756 0 -0.080546 -0.159947 0 3.952097 0
181
+ C C147 1 0.66813883 0.97209767 0.93364361 1 0.439584 0 0.040478 0.094366 0 3.959436 0
182
+ C C148 1 0.76845590 0.03172530 0.99743611 1 0.486969 0 0.040805 0.082146 0 3.967499 0
183
+ C C149 1 0.68640115 0.08482417 0.97310280 1 -0.062675 0 -0.083582 -0.159667 0 3.936015 0
184
+ C C150 1 0.40767650 0.20721742 0.98099575 1 0.840508 0 0.214725 0.297889 0 4.026783 0
185
+ C C151 1 0.27228493 0.19885909 0.07955976 1 0.453449 0 0.050269 0.104896 0 3.935085 0
186
+ C C152 1 0.35927620 0.24229834 0.09846464 1 -0.02753 0 -0.072917 -0.121086 0 3.959018 0
187
+ C C153 1 0.47532329 0.26859867 0.05550049 1 0.057799 0 -0.055877 0.003846 0 3.955423 0
188
+ C C154 1 0.49930896 0.25142253 0.99490263 1 -0.019435 0 -0.07665 -0.187076 0 3.925657 0
189
+ C C155 1 0.36543866 0.19790713 0.57260265 1 0.041858 0 -0.078949 -0.157716 0 3.919442 0
190
+ C C156 1 0.32064033 0.14047496 0.57422285 1 0.473832 0 0.041977 0.091705 0 3.953087 0
191
+ C C157 1 0.37037079 0.12455653 0.67253817 1 0.40164 0 0.039038 0.084726 0 3.93452 0
192
+ C C158 1 0.41639759 0.18131070 0.67537413 1 0.015505 0 -0.072914 -0.133557 0 3.899051 0
193
+ C C159 1 0.41612623 0.21887634 0.62420246 1 -0.023165 0 0.012879 0.063688 0 4.007125 0
194
+ C C160 1 0.45898249 0.27921557 0.62796785 1 0.93423 0 0.231386 0.223429 0 3.983158 0
195
+ C C161 1 0.53348485 0.36802954 0.60505672 1 0.928308 0 0.22211 0.209442 0 4.020804 0
196
+ C C162 1 0.59815881 0.41974711 0.57387424 1 -0.024062 0 0.010987 0.065703 0 4.016906 0
197
+ C C163 1 0.51156158 0.47782401 0.59344056 1 -0.026012 0 -0.078153 -0.158089 0 3.948559 0
198
+ C C164 1 0.57374152 0.52796300 0.56625188 1 0.509122 0 0.040258 0.094172 0 3.963042 0
199
+ C C165 1 0.79775039 0.46826081 0.50263395 1 0.459888 0 0.041982 0.082585 0 3.96444 0
200
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qmof_database/relaxed_structures/qmof-6204da9.cif ADDED
@@ -0,0 +1,202 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H60C70S2(N9O8)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.23994645
5
+ _cell_length_b 13.46177018
6
+ _cell_length_c 15.94970247
7
+ _cell_angle_alpha 107.37582099
8
+ _cell_angle_beta 99.43185851
9
+ _cell_angle_gamma 97.33559936
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H60C70S2(N9O8)2
12
+ _chemical_formula_sum 'Cd3 H60 C70 S2 N18 O16'
13
+ _cell_volume 2033.18243368
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.67091295 0.10202543 0.55079402 1 1.28914 0 0.779536 0.880232 0 2.237174 0
35
+ Cd Cd1 1 0.32907967 0.89796321 0.44920170 1 1.288971 0 0.779487 0.880136 0 2.237364 0
36
+ Cd Cd2 1 0.50000152 0.49999714 0.99999844 1 1.333718 0 0.809047 0.962644 0 2.254508 0
37
+ H H3 1 0.15424252 0.09783085 0.54777119 1 0.136931 0 0.110396 0.129559 0 1.025416 0
38
+ H H4 1 0.84575208 0.90216170 0.45223014 1 0.136913 0 0.110389 0.129554 0 1.025449 0
39
+ H H5 1 0.45885365 0.37983687 0.68192210 1 0.151249 0 0.112456 0.127472 0 0.993186 0
40
+ H H6 1 0.54114364 0.62015499 0.31806992 1 0.15104 0 0.112454 0.127545 0 0.993173 0
41
+ H H7 1 0.04806237 0.37832799 0.71382942 1 0.139839 0 0.108807 0.115713 0 1.02801 0
42
+ H H8 1 0.95193664 0.62167098 0.28616651 1 0.139935 0 0.108822 0.115698 0 1.028075 0
43
+ H H9 1 0.63130504 0.27881618 0.46169332 1 0.115807 0 0.125342 0.105162 0 0.97475 0
44
+ H H10 1 0.36869064 0.72118119 0.53830373 1 0.115774 0 0.125329 0.105165 0 0.974757 0
45
+ H H11 1 0.62724095 0.31310903 0.31376072 1 0.15481 0 0.113175 0.139139 0 1.016631 0
46
+ H H12 1 0.37276045 0.68689149 0.68623836 1 0.154844 0 0.113187 0.139158 0 1.01665 0
47
+ H H13 1 0.69224862 0.99374802 0.20222688 1 0.091691 0 0.104314 0.105236 0 1.043 0
48
+ H H14 1 0.30775710 0.00625411 0.79777116 1 0.091702 0 0.104339 0.105245 0 1.042989 0
49
+ H H15 1 0.69729946 0.97409372 0.35483366 1 0.122749 0 0.11486 0.086027 0 1.020514 0
50
+ H H16 1 0.30270309 0.02590763 0.64516386 1 0.121996 0 0.114889 0.086088 0 1.020467 0
51
+ H H17 1 0.64145344 0.24950365 0.15518690 1 0.134187 0 0.117545 0.08836 0 1.025053 0
52
+ H H18 1 0.35855304 0.75050164 0.84481330 1 0.134385 0 0.117537 0.088359 0 1.025123 0
53
+ H H19 1 0.66330841 0.96460457 0.95088436 1 0.096795 0 0.111843 0.072142 0 1.029297 0
54
+ H H20 1 0.33669114 0.03540072 0.04911515 1 0.096702 0 0.11187 0.072146 0 1.029319 0
55
+ H H21 1 0.60144671 0.21058731 0.89003855 1 0.113348 0 0.107201 0.112558 0 1.032179 0
56
+ H H22 1 0.39855778 0.78941800 0.10996020 1 0.111306 0 0.107185 0.112583 0 1.03215 0
57
+ H H23 1 0.60449303 0.22298844 0.73583385 1 0.111364 0 0.122619 0.102803 0 0.996295 0
58
+ H H24 1 0.39550616 0.77701135 0.26416105 1 0.111439 0 0.122652 0.102888 0 0.996284 0
59
+ H H25 1 0.69204294 0.92247846 0.64522253 1 0.11031 0 0.122673 0.099436 0 0.982093 0
60
+ H H26 1 0.30795968 0.07752281 0.35478063 1 0.110311 0 0.122689 0.099449 0 0.982025 0
61
+ H H27 1 0.70187739 0.89978562 0.79633004 1 0.106499 0 0.111548 0.118638 0 0.998887 0
62
+ H H28 1 0.29812343 0.10021645 0.20367315 1 0.106817 0 0.11157 0.118682 0 0.998884 0
63
+ H H29 1 0.42157703 0.35474688 0.11264146 1 0.157881 0 0.11862 0.10317 0 1.027193 0
64
+ H H30 1 0.57842207 0.64525200 0.88736259 1 0.157889 0 0.118621 0.103159 0 1.027205 0
65
+ H H31 1 0.24084192 0.20400069 0.10073169 1 0.106745 0 0.113299 0.118588 0 1.00901 0
66
+ H H32 1 0.75915577 0.79600056 0.89927347 1 0.106792 0 0.113281 0.118542 0 1.008943 0
67
+ H H33 1 0.14948793 0.13936321 0.81310696 1 0.083511 0 0.117596 0.130524 0 0.983867 0
68
+ H H34 1 0.85050706 0.86063483 0.18689961 1 0.083471 0 0.117636 0.130544 0 0.983767 0
69
+ H H35 1 0.33071907 0.29533787 0.83653765 1 0.121539 0 0.118204 0.093676 0 1.012927 0
70
+ H H36 1 0.66927369 0.70465944 0.16346349 1 0.120948 0 0.118199 0.093636 0 1.013002 0
71
+ H H37 1 0.00719402 0.03430808 0.87600411 1 0.16012 0 0.118083 0.079548 0 1.059519 0
72
+ H H38 1 0.99279734 0.96569550 0.12400417 1 0.160165 0 0.118054 0.079522 0 1.059563 0
73
+ H H39 1 0.24867888 0.61136036 0.97452274 1 0.139206 0 0.120585 0.049682 0 1.038785 0
74
+ H H40 1 0.75131643 0.38863150 0.02546970 1 0.139248 0 0.120568 0.049627 0 1.038812 0
75
+ H H41 1 0.93620916 0.62692534 0.00577616 1 0.06876 0 0.102766 0.119845 0 0.999189 0
76
+ H H42 1 0.06379121 0.37307523 0.99421969 1 0.068731 0 0.102801 0.119934 0 0.999225 0
77
+ H H43 1 0.04412929 0.75125354 0.06841674 1 0.053586 0 0.098844 0.112986 0 1.009189 0
78
+ H H44 1 0.95587095 0.24874617 0.93158452 1 0.053558 0 0.09885 0.113005 0 1.009203 0
79
+ H H45 1 0.07214222 0.67581252 0.96201753 1 0.068902 0 0.113356 0.133039 0 0.989517 0
80
+ H H46 1 0.92786069 0.32419435 0.03798335 1 0.068956 0 0.113376 0.133101 0 0.9895 0
81
+ H H47 1 0.00027778 0.55486644 0.13579132 1 0.053087 0 0.103746 0.120613 0 0.999267 0
82
+ H H48 1 0.99972479 0.44513489 0.86420746 1 0.053047 0 0.103752 0.120635 0 0.999261 0
83
+ H H49 1 0.17635171 0.55700727 0.17243370 1 0.111109 0 0.116192 0.142275 0 0.977186 0
84
+ H H50 1 0.82364965 0.44299329 0.82756287 1 0.110985 0 0.116159 0.142252 0 0.977152 0
85
+ H H51 1 0.11150003 0.67639918 0.20317206 1 0.117758 0 0.105124 0.132973 0 1.01234 0
86
+ H H52 1 0.88850468 0.32360298 0.79682464 1 0.117724 0 0.105122 0.132945 0 1.012394 0
87
+ H H53 1 0.03426381 0.06501903 0.38226373 1 0.093959 0 0.111201 0.092039 0 1.007097 0
88
+ H H54 1 0.96573500 0.93498700 0.61774091 1 0.093912 0 0.111189 0.092041 0 1.007104 0
89
+ H H55 1 0.96912029 0.46188248 0.35721716 1 0.101559 0 0.117544 0.092303 0 0.999987 0
90
+ H H56 1 0.03088125 0.53812281 0.64278317 1 0.101661 0 0.117582 0.092392 0 0.999908 0
91
+ H H57 1 0.97854256 0.32333859 0.22256024 1 0.110378 0 0.107503 0.128652 0 1.006034 0
92
+ H H58 1 0.02147243 0.67666906 0.77744330 1 0.110377 0 0.107481 0.128583 0 1.006016 0
93
+ H H59 1 0.00299910 0.13757152 0.14539734 1 0.048977 0 0.09776 0.05467 0 1.072335 0
94
+ H H60 1 0.99702205 0.86243688 0.85460953 1 0.048998 0 0.09777 0.054691 0 1.072447 0
95
+ H H61 1 0.01870286 0.25032617 0.46984255 1 0.086364 0 0.105533 0.113753 0 1.040745 0
96
+ H H62 1 0.98129019 0.74968065 0.53016110 1 0.086459 0 0.105511 0.113786 0 1.040676 0
97
+ C C63 1 0.08786997 0.23212877 0.63051939 1 0.02954 0 -0.018631 -0.023636 0 3.972152 0
98
+ C C64 1 0.91212814 0.76786619 0.36947979 1 0.029816 0 -0.01862 -0.023652 0 3.972264 0
99
+ C C65 1 0.18435269 0.17972687 0.59253437 1 -0.087544 0 -0.075097 -0.115372 0 3.906798 0
100
+ C C66 1 0.81564091 0.82026569 0.40746499 1 -0.087599 0 -0.075114 -0.115357 0 3.90681 0
101
+ C C67 1 0.31749368 0.23366772 0.61021645 1 -0.014575 0 -0.021596 -0.037105 0 3.977001 0
102
+ C C68 1 0.68250186 0.76632489 0.38977998 1 -0.014011 0 -0.021643 -0.037143 0 3.977052 0
103
+ C C69 1 0.35485978 0.33892237 0.66808796 1 -0.026179 0 -0.074369 -0.096548 0 3.925209 0
104
+ C C70 1 0.64514028 0.66106871 0.33190350 1 -0.025804 0 -0.074294 -0.096668 0 3.925486 0
105
+ C C71 1 0.25818992 0.38966225 0.70662821 1 -0.191029 0 -0.020871 -0.088003 0 3.997508 0
106
+ C C72 1 0.74181006 0.61033675 0.29336594 1 -0.191298 0 -0.020948 -0.088043 0 3.997684 0
107
+ C C73 1 0.12477909 0.33772632 0.68682463 1 -0.078563 0 -0.073832 -0.102509 0 3.955176 0
108
+ C C74 1 0.87522090 0.66227266 0.31317077 1 -0.078715 0 -0.073774 -0.10231 0 3.95516 0
109
+ C C75 1 0.94244710 0.17911740 0.60853239 1 1.564254 0 0.180663 0.538623 0 4.263382 0
110
+ C C76 1 0.05755141 0.82087912 0.39146974 1 1.564186 0 0.180713 0.53847 0 4.263491 0
111
+ C C77 1 0.42321143 0.18010501 0.56962813 1 1.577038 0 0.198122 0.567044 0 4.239362 0
112
+ C C78 1 0.57678501 0.81988278 0.43037214 1 1.576299 0 0.19818 0.566961 0 4.239396 0
113
+ C C79 1 0.64516855 0.21855368 0.40224433 1 0.479258 0 0.054719 0.100256 0 3.931666 0
114
+ C C80 1 0.35482789 0.78144686 0.59775363 1 0.479236 0 0.054744 0.100235 0 3.93173 0
115
+ C C81 1 0.64243381 0.23688039 0.32062458 1 -0.037701 0 -0.073268 -0.159043 0 3.888154 0
116
+ C C82 1 0.35756797 0.76312173 0.67937495 1 -0.036743 0 -0.073254 -0.158995 0 3.88812 0
117
+ C C83 1 0.65864815 0.15503290 0.24651387 1 -0.013742 0 0.009046 0.103607 0 4.002263 0
118
+ C C84 1 0.34135518 0.84497160 0.75348581 1 -0.014608 0 0.009052 0.103619 0 4.002247 0
119
+ C C85 1 0.67901828 0.05843735 0.25840855 1 -0.048733 0 -0.078176 -0.15621 0 3.939387 0
120
+ C C86 1 0.32098565 0.94156557 0.74159015 1 -0.048754 0 -0.078188 -0.156214 0 3.939417 0
121
+ C C87 1 0.68150337 0.04731469 0.34213175 1 0.478541 0 0.046342 0.093442 0 3.956434 0
122
+ C C88 1 0.31849900 0.95268585 0.65786617 1 0.479151 0 0.046273 0.093374 0 3.956503 0
123
+ C C89 1 0.65332746 0.17130398 0.15969064 1 0.625279 0 0.081454 0.061604 0 3.876753 0
124
+ C C90 1 0.34667549 0.82869892 0.84030922 1 0.625233 0 0.081501 0.061619 0 3.876949 0
125
+ C C91 1 0.65731023 0.04273784 0.94406853 1 0.659156 0 0.073944 0.055516 0 3.926418 0
126
+ C C92 1 0.34269328 0.95726745 0.05593074 1 0.658983 0 0.073869 0.055425 0 3.926447 0
127
+ C C93 1 0.65288610 0.05429298 0.85579233 1 -0.004633 0 0.008358 0.104778 0 4.009863 0
128
+ C C94 1 0.34711543 0.94571231 0.14420738 1 -0.004222 0 0.008367 0.104868 0 4.009842 0
129
+ C C95 1 0.62421029 0.14620846 0.83774628 1 -0.036833 0 -0.078572 -0.158514 0 3.921283 0
130
+ C C96 1 0.37579284 0.85379524 0.16225317 1 -0.035075 0 -0.078507 -0.158494 0 3.921348 0
131
+ C C97 1 0.62402785 0.15267154 0.75263908 1 0.447985 0 0.045815 0.087717 0 3.941218 0
132
+ C C98 1 0.37597115 0.84732743 0.24735684 1 0.44789 0 0.045697 0.087491 0 3.941344 0
133
+ C C99 1 0.67375926 0.98446144 0.70170338 1 0.544988 0 0.055147 0.10502 0 3.939831 0
134
+ C C100 1 0.32624159 0.01553669 0.29829689 1 0.545063 0 0.055115 0.105031 0 3.939807 0
135
+ C C101 1 0.67783753 0.97216883 0.78562057 1 -0.06012 0 -0.074308 -0.162402 0 3.9332 0
136
+ C C102 1 0.32216443 0.02783407 0.21437919 1 -0.060554 0 -0.074332 -0.162508 0 3.933189 0
137
+ C C103 1 0.35933147 0.30479331 0.04749145 1 0.464709 0 0.049613 0.09617 0 3.930708 0
138
+ C C104 1 0.64066880 0.69520637 0.95251168 1 0.464765 0 0.049682 0.09629 0 3.930679 0
139
+ C C105 1 0.26022297 0.22053324 0.04064364 1 -0.035902 0 -0.073109 -0.155098 0 3.914062 0
140
+ C C106 1 0.73977456 0.77946719 0.95936317 1 -0.036253 0 -0.073091 -0.155037 0 3.914138 0
141
+ C C107 1 0.18175608 0.15888401 0.95559563 1 -0.034786 0 0.012581 0.102519 0 4.019879 0
142
+ C C108 1 0.81824026 0.84111563 0.04441023 1 -0.034714 0 0.012624 0.102572 0 4.020026 0
143
+ C C109 1 0.20860303 0.18477633 0.88030515 1 0.027325 0 -0.071854 -0.16172 0 3.904232 0
144
+ C C110 1 0.79139290 0.81522176 0.11969838 1 0.027256 0 -0.071953 -0.161828 0 3.904136 0
145
+ C C111 1 0.30942299 0.27074375 0.89287187 1 0.462975 0 0.051187 0.103807 0 3.935167 0
146
+ C C112 1 0.69057259 0.72925273 0.10713247 1 0.463451 0 0.051161 0.103874 0 3.935021 0
147
+ C C113 1 0.07193908 0.07218128 0.94364622 1 0.590199 0 0.082601 0.0534 0 3.881706 0
148
+ C C114 1 0.92805684 0.92782075 0.05636023 1 0.590912 0 0.082597 0.053379 0 3.881698 0
149
+ C C115 1 0.24095125 0.59457573 0.03730265 1 1.336168 0 0.165774 0.284129 0 4.114251 0
150
+ C C116 1 0.75904816 0.40542089 0.96269082 1 1.336062 0 0.165726 0.284163 0 4.114313 0
151
+ C C117 1 0.04054550 0.67071595 0.02333309 1 0.272989 0 -0.130368 -0.281226 0 3.916232 0
152
+ C C118 1 0.95945949 0.32928298 0.97666718 1 0.272956 0 -0.130451 -0.2814 0 3.916346 0
153
+ C C119 1 0.10282869 0.60066575 0.14943401 1 0.213282 0 -0.133773 -0.276222 0 3.86104 0
154
+ C C120 1 0.89717529 0.39933320 0.85056366 1 0.213383 0 -0.133768 -0.276216 0 3.86102 0
155
+ C C121 1 0.02383985 0.12477595 0.34899125 1 0.487682 0 0.037182 0.082209 0 3.979213 0
156
+ C C122 1 0.97615976 0.87522928 0.65101326 1 0.487564 0 0.037218 0.082174 0 3.979068 0
157
+ C C123 1 0.99008764 0.41110034 0.39850217 1 0.676979 0 0.07884 0.057242 0 3.895989 0
158
+ C C124 1 0.00990815 0.58890574 0.60149779 1 0.676999 0 0.078764 0.057188 0 3.895899 0
159
+ C C125 1 0.99435353 0.26880360 0.26023938 1 -0.067146 0 -0.086341 -0.174405 0 3.933431 0
160
+ C C126 1 0.00566051 0.73120401 0.73976720 1 -0.067113 0 -0.086358 -0.174324 0 3.933289 0
161
+ C C127 1 0.00557185 0.16484182 0.21750764 1 0.511019 0 0.025474 0.07648 0 4.029662 0
162
+ C C128 1 0.99444336 0.83516658 0.78249864 1 0.510787 0 0.025518 0.076499 0 4.02979 0
163
+ C C129 1 0.99996222 0.30194061 0.35305365 1 -0.03793 0 0.004664 0.105884 0 4.018376 0
164
+ C C130 1 0.00004049 0.69806939 0.64695116 1 -0.037865 0 0.004526 0.105605 0 4.01826 0
165
+ C C131 1 0.01485001 0.22737904 0.39791709 1 0.015359 0 -0.078157 -0.15222 0 3.90026 0
166
+ C C132 1 0.98514816 0.77262860 0.60208540 1 0.015399 0 -0.078132 -0.152191 0 3.900193 0
167
+ S S133 1 0.30708348 0.51846673 0.78879962 1 3.180077 0 0.504643 1.18005 0 6.208727 0
168
+ S S134 1 0.69291925 0.48153542 0.21119687 1 3.18037 0 0.504655 1.180137 0 6.208499 0
169
+ N N135 1 0.66360286 0.12543433 0.41259592 1 -1.199158 0 -0.325449 -0.23078 0 3.517449 0
170
+ N N136 1 0.33639458 0.87456620 0.58740276 1 -1.19922 0 -0.325501 -0.230843 0 3.517643 0
171
+ N N137 1 0.66253605 0.09424446 0.09048633 1 -0.779986 0 -0.211653 -0.169008 0 3.320151 0
172
+ N N138 1 0.33746845 0.90576084 0.90951305 1 -0.780023 0 -0.211725 -0.1691 0 3.320338 0
173
+ N N139 1 0.65614595 0.12268514 0.01336380 1 -0.766892 0 -0.212486 -0.16988 0 3.292322 0
174
+ N N140 1 0.34385954 0.87732016 0.98663630 1 -0.766753 0 -0.212395 -0.169735 0 3.292142 0
175
+ N N141 1 0.64746075 0.07285102 0.68546221 1 -1.22263 0 -0.32057 -0.225019 0 3.494923 0
176
+ N N142 1 0.35253691 0.92714634 0.31453504 1 -1.222574 0 -0.320498 -0.224926 0 3.494901 0
177
+ N N143 1 0.38282856 0.33008630 0.97483685 1 -1.218912 0 -0.32533 -0.245487 0 3.493139 0
178
+ N N144 1 0.61716797 0.66991022 0.02516509 1 -1.218548 0 -0.325367 -0.24564 0 3.493067 0
179
+ N N145 1 0.05457079 0.04123098 0.01128892 1 -0.787553 0 -0.205189 -0.161057 0 3.321927 0
180
+ N N146 1 0.94542659 0.95876469 0.98871727 1 -0.762512 0 -0.205232 -0.161074 0 3.32187 0
181
+ N N147 1 0.13051128 0.61782642 0.06756711 1 -1.211991 0 -0.282286 0.030841 0 3.734145 0
182
+ N N148 1 0.86948933 0.38217096 0.93242918 1 -1.211725 0 -0.282199 0.0309 0 3.734274 0
183
+ N N149 1 0.00588601 0.44713866 0.48505085 1 -0.796682 0 -0.210913 -0.166865 0 3.30125 0
184
+ N N150 1 0.99409574 0.55286662 0.51494814 1 -0.778915 0 -0.210792 -0.16689 0 3.301369 0
185
+ N N151 1 0.01999390 0.09298681 0.25975995 1 -1.224373 0 -0.330247 -0.290701 0 3.359685 0
186
+ N N152 1 0.98001636 0.90702159 0.74024645 1 -1.22433 0 -0.330184 -0.290581 0 3.359558 0
187
+ O O153 1 0.90751022 0.08298106 0.55750693 1 -1.172176 0 -0.332072 -0.553587 0 2.172799 0
188
+ O O154 1 0.09248716 0.91701953 0.44248674 1 -1.172024 0 -0.332064 -0.553464 0 2.172773 0
189
+ O O155 1 0.85934596 0.23524728 0.64057460 1 -1.165977 0 -0.338519 -0.558215 0 2.187561 0
190
+ O O156 1 0.14065568 0.76474515 0.35943681 1 -1.165935 0 -0.33858 -0.55817 0 2.187742 0
191
+ O O157 1 0.39263421 0.08237828 0.52185017 1 -1.215144 0 -0.343109 -0.603536 0 2.350004 0
192
+ O O158 1 0.60735695 0.91760788 0.47815354 1 -1.214829 0 -0.343078 -0.603397 0 2.349941 0
193
+ O O159 1 0.54116963 0.23505539 0.58756367 1 -1.163977 0 -0.328237 -0.549635 0 2.21613 0
194
+ O O160 1 0.45882259 0.76493169 0.41242911 1 -1.164171 0 -0.328303 -0.549667 0 2.216206 0
195
+ O O161 1 0.35459305 0.49458059 0.87289801 1 -1.342793 0 -0.374047 -0.663059 0 2.377863 0
196
+ O O162 1 0.64540815 0.50541524 0.12709543 1 -1.342999 0 -0.374041 -0.663089 0 2.377902 0
197
+ O O163 1 0.41608942 0.57680926 0.76340561 1 -1.340523 0 -0.346973 -0.597615 0 2.155897 0
198
+ O O164 1 0.58390838 0.42319288 0.23659164 1 -1.340714 0 -0.34693 -0.597604 0 2.155766 0
199
+ O O165 1 0.18628811 0.56561851 0.79359209 1 -1.344612 0 -0.352225 -0.615311 0 2.17345 0
200
+ O O166 1 0.81371250 0.43437889 0.20640295 1 -1.344522 0 -0.352307 -0.61542 0 2.173393 0
201
+ O O167 1 0.32895364 0.55585689 0.07533713 1 -1.162771 0 -0.317311 -0.472417 0 2.304471 0
202
+ O O168 1 0.67104614 0.44414132 0.92465617 1 -1.162811 0 -0.317252 -0.472375 0 2.304349 0
qmof_database/relaxed_structures/qmof-6353b9a.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH22C28(N5O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.94631737
5
+ _cell_length_b 12.77386754
6
+ _cell_length_c 15.85632145
7
+ _cell_angle_alpha 98.48490084
8
+ _cell_angle_beta 100.18126802
9
+ _cell_angle_gamma 103.05800246
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH22C28(N5O2)2
12
+ _chemical_formula_sum 'Cd2 H44 C56 N20 O8'
13
+ _cell_volume 1322.94784668
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 0.22250459 0.71220786 0.25029716 1 0 1.075453 0 1.690717 0 0 0.886331 0 2.126249 0 0 0.945435 0 2.075812 0 0 0.765055 0.844557 0 2.160564 0
49
+ Cd Cd1 1 0.77749778 0.28778727 0.74970361 1 0 1.07541 0 1.690845 0 0 0.886257 0 2.126388 0 0 0.94536 0 2.075949 0 0 0.764998 0.84448 0 2.160696 0
50
+ H H2 1 0.75291041 0.82693156 0.41792970 1 0 0.098189 0 0.970116 0 0 0.105652 0 1.035805 0 0 0.108663 0 1.034916 0 0 0.09911 0.103479 0 1.03656 0
51
+ H H3 1 0.24706571 0.17305453 0.58206848 1 0 0.09819 0 0.970236 0 0 0.105692 0 1.035864 0 0 0.108714 0 1.034973 0 0 0.099171 0.103517 0 1.036619 0
52
+ H H4 1 0.69252066 0.39027001 0.08123449 1 0 0.096607 0 0.959485 0 0 0.1055 0 1.023162 0 0 0.109333 0 1.020449 0 0 0.100366 0.102756 0 1.025182 0
53
+ H H5 1 0.30747349 0.60974156 0.91876263 1 0 0.09665 0 0.959496 0 0 0.105473 0 1.023229 0 0 0.109305 0 1.02052 0 0 0.100386 0.102729 0 1.025245 0
54
+ H H6 1 0.64768172 0.69996629 0.01765460 1 0 0.095491 0 0.974254 0 0 0.101801 0 1.041502 0 0 0.105214 0 1.039858 0 0 0.098797 0.099353 0 1.042736 0
55
+ H H7 1 0.35232047 0.30004367 0.98234108 1 0 0.095367 0 0.974304 0 0 0.101682 0 1.041544 0 0 0.105092 0 1.039907 0 0 0.098781 0.099231 0 1.042781 0
56
+ H H8 1 0.57134601 0.55586392 0.22211782 1 0 0.098685 0 0.936443 0 0 0.10816 0 1.000337 0 0 0.109805 0 0.998751 0 0 0.139773 0.106849 0 1.001574 0
57
+ H H9 1 0.42866781 0.44413693 0.77788710 1 0 0.098838 0 0.936354 0 0 0.108253 0 1.000314 0 0 0.109899 0 0.998728 0 0 0.139802 0.106953 0 1.001536 0
58
+ H H10 1 0.39921044 0.67462146 0.45284076 1 0 0.108831 0 0.984289 0 0 0.112561 0 1.052031 0 0 0.115182 0 1.050976 0 0 0.116396 0.110591 0 1.052975 0
59
+ H H11 1 0.60078247 0.32536623 0.54716337 1 0 0.108718 0 0.984388 0 0 0.112522 0 1.052056 0 0 0.115137 0 1.051009 0 0 0.116382 0.110552 0 1.053001 0
60
+ H H12 1 0.70967329 0.57061920 0.49483147 1 0 0.115285 0 0.968648 0 0 0.120169 0 1.040197 0 0 0.12296 0 1.038546 0 0 0.123659 0.118144 0 1.041468 0
61
+ H H13 1 0.29032121 0.42937180 0.50517131 1 0 0.115295 0 0.96852 0 0 0.120168 0 1.040111 0 0 0.122963 0 1.038448 0 0 0.123651 0.118141 0 1.041385 0
62
+ H H14 1 0.87032794 0.48981125 0.28168951 1 0 0.111495 0 0.939185 0 0 0.119457 0 1.006679 0 0 0.121488 0 1.004813 0 0 0.133861 0.117859 0 1.008157 0
63
+ H H15 1 0.12968266 0.51019205 0.71831546 1 0 0.111633 0 0.939277 0 0 0.119547 0 1.006764 0 0 0.121576 0 1.004903 0 0 0.133891 0.117945 0 1.00824 0
64
+ H H16 1 0.97937518 0.53954992 0.39651215 1 0 0.100985 0 0.923275 0 0 0.103453 0 1.001872 0 0 0.105227 0 0.999232 0 0 0.135838 0.102005 0 1.003937 0
65
+ H H17 1 0.02063689 0.46045338 0.60349293 1 0 0.100929 0 0.923276 0 0 0.103429 0 1.0018 0 0 0.105207 0 0.999145 0 0 0.135818 0.101978 0 1.003859 0
66
+ H H18 1 0.58075912 0.31480062 0.18242596 1 0 0.103261 0 0.961221 0 0 0.113869 0 1.022308 0 0 0.116373 0 1.021595 0 0 0.103943 0.112035 0 1.022954 0
67
+ H H19 1 0.41926481 0.68520601 0.81757733 1 0 0.103274 0 0.961303 0 0 0.113868 0 1.022403 0 0 0.116375 0 1.021684 0 0 0.103939 0.112035 0 1.023044 0
68
+ H H20 1 0.40983761 0.11664075 0.12664786 1 0 0.083289 0 0.950823 0 0 0.095283 0 1.011662 0 0 0.097535 0 1.010735 0 0 0.097844 0.093625 0 1.012421 0
69
+ H H21 1 0.59018018 0.88336833 0.87335462 1 0 0.083346 0 0.950788 0 0 0.095332 0 1.011621 0 0 0.09755 0 1.010746 0 0 0.097856 0.09367 0 1.012385 0
70
+ H H22 1 0.41364407 0.98162726 0.22294283 1 0 0.084352 0 0.98987 0 0 0.093559 0 1.056368 0 0 0.095384 0 1.057215 0 0 0.094891 0.092252 0 1.055871 0
71
+ H H23 1 0.58635933 0.01837611 0.77705527 1 0 0.084426 0 0.989759 0 0 0.093566 0 1.056327 0 0 0.095393 0 1.057171 0 0 0.094869 0.092258 0 1.05583 0
72
+ H H24 1 0.58637677 0.03691880 0.37917681 1 0 0.119469 0 0.963415 0 0 0.127786 0 1.026222 0 0 0.130357 0 1.024982 0 0 0.108302 0.125874 0 1.027208 0
73
+ H H25 1 0.41362209 0.96308126 0.62082366 1 0 0.119489 0 0.963426 0 0 0.127799 0 1.026243 0 0 0.130372 0 1.025001 0 0 0.108307 0.125888 0 1.027231 0
74
+ H H26 1 0.21697692 0.79379245 0.05946553 1 0 0.115526 0 1.001437 0 0 0.114924 0 1.076542 0 0 0.118442 0 1.073922 0 0 0.115353 0.112325 0 1.078579 0
75
+ H H27 1 0.78301761 0.20621085 0.94053690 1 0 0.115537 0 1.00134 0 0 0.114936 0 1.076443 0 0 0.118453 0 1.073825 0 0 0.115366 0.112338 0 1.078481 0
76
+ H H28 1 0.55217582 0.92138387 0.01491358 1 0 0.108249 0 0.976659 0 0 0.114112 0 1.048048 0 0 0.117201 0 1.045857 0 0 0.119838 0.11187 0 1.049736 0
77
+ H H29 1 0.44781659 0.07862108 0.98508762 1 0 0.108284 0 0.976611 0 0 0.114132 0 1.048016 0 0 0.117221 0 1.045827 0 0 0.119858 0.111891 0 1.049706 0
78
+ H H30 1 0.74377254 0.81459519 0.24902528 1 0 0.109132 0 0.963323 0 0 0.114217 0 1.033753 0 0 0.117285 0 1.03051 0 0 0.133318 0.1119 0 1.036142 0
79
+ H H31 1 0.25622999 0.18540327 0.75097214 1 0 0.109234 0 0.963445 0 0 0.114316 0 1.03386 0 0 0.117386 0 1.030613 0 0 0.133346 0.111994 0 1.036256 0
80
+ H H32 1 0.08824911 0.07537766 0.32541221 1 0 0.10721 0 0.965319 0 0 0.115302 0 1.028556 0 0 0.117272 0 1.029229 0 0 0.104383 0.113865 0 1.028187 0
81
+ H H33 1 0.91174568 0.92461995 0.67458637 1 0 0.107236 0 0.965217 0 0 0.115299 0 1.028477 0 0 0.117268 0 1.029153 0 0 0.104379 0.113862 0 1.028107 0
82
+ H H34 1 0.23589185 0.26153026 0.41393229 1 0 0.086179 0 0.960169 0 0 0.098714 0 1.021263 0 0 0.100181 0 1.021868 0 0 0.09957 0.097617 0 1.020959 0
83
+ H H35 1 0.76410907 0.73846489 0.58606711 1 0 0.086201 0 0.960127 0 0 0.098735 0 1.021219 0 0 0.100201 0 1.021825 0 0 0.099583 0.097637 0 1.020918 0
84
+ H H36 1 0.25874668 0.42686285 0.34748790 1 0 0.076728 0 0.990509 0 0 0.085797 0 1.059364 0 0 0.087379 0 1.060612 0 0 0.090954 0.084653 0 1.058607 0
85
+ H H37 1 0.74126189 0.57313309 0.65251536 1 0 0.076667 0 0.990569 0 0 0.085725 0 1.059448 0 0 0.087311 0 1.060673 0 0 0.090926 0.084583 0 1.058689 0
86
+ H H38 1 0.12399461 0.41078661 0.18748052 1 0 0.124737 0 0.953136 0 0 0.133718 0 1.013041 0 0 0.137152 0 1.010609 0 0 0.107518 0.131222 0 1.014831 0
87
+ H H39 1 0.87600969 0.58921261 0.81252154 1 0 0.124763 0 0.953043 0 0 0.133728 0 1.012969 0 0 0.137164 0 1.010536 0 0 0.107527 0.131233 0 1.014757 0
88
+ H H40 1 0.01306033 0.92177439 0.18933223 1 0 0.103013 0 0.896172 0 0 0.119255 0 0.952376 0 0 0.120247 0 0.951033 0 0 0.142132 0.118429 0 0.953459 0
89
+ H H41 1 0.98693737 0.07822321 0.81066721 1 0 0.10305 0 0.896177 0 0 0.119239 0 0.952395 0 0 0.120231 0 0.951052 0 0 0.142137 0.118417 0 0.953479 0
90
+ H H42 1 0.95224497 0.90021188 0.07301395 1 0 0.102064 0 0.929777 0 0 0.105178 0 1.007111 0 0 0.106679 0 1.004653 0 0 0.135235 0.103916 0 1.009114 0
91
+ H H43 1 0.04774846 0.09978901 0.92698430 1 0 0.102118 0 0.929732 0 0 0.105217 0 1.00704 0 0 0.106717 0 1.004582 0 0 0.135263 0.103959 0 1.009045 0
92
+ H H44 1 0.64758093 0.95679959 0.52281188 1 0 0.104495 0 0.951274 0 0 0.112985 0 1.015667 0 0 0.116684 0 1.013013 0 0 0.104795 0.110289 0 1.017715 0
93
+ H H45 1 0.35240048 0.04319144 0.47718607 1 0 0.104359 0 0.951232 0 0 0.112803 0 1.015699 0 0 0.116496 0 1.013062 0 0 0.104719 0.110107 0 1.017748 0
94
+ C C46 1 0.86048800 0.90292726 0.45400753 1 0 -0.070873 0 3.722277 0 0 -0.09262 0 3.969096 0 0 -0.093435 0 3.988857 0 0 -0.083113 -0.091929 0 3.955646 0
95
+ C C47 1 0.13948745 0.09706049 0.54598954 1 0 -0.070933 0 3.722876 0 0 -0.092759 0 3.96973 0 0 -0.093595 0 3.98949 0 0 -0.083161 -0.092077 0 3.956258 0
96
+ C C48 1 0.05891054 0.92680969 0.44063822 1 0 -0.054695 0 3.754948 0 0 -0.033901 0 3.989546 0 0 -0.040335 0 4.010945 0 0 -0.017468 -0.029735 0 3.975087 0
97
+ C C49 1 0.94106762 0.07318056 0.55935560 1 0 -0.054454 0 3.755125 0 0 -0.03361 0 3.989711 0 0 -0.040042 0 4.011114 0 0 -0.017303 -0.029402 0 3.975193 0
98
+ C C50 1 0.12030506 0.84906797 0.37651762 1 0 0.612493 0 3.961281 0 0 0.561975 0 4.259677 0 0 0.596821 0 4.252489 0 0 0.182968 0.53844 0 4.263564 0
99
+ C C51 1 0.87967397 0.15092720 0.62347687 1 0 0.612771 0 3.961249 0 0 0.562238 0 4.259665 0 0 0.597084 0 4.252476 0 0 0.183103 0.538688 0 4.26355 0
100
+ C C52 1 0.88387849 0.60744437 0.12045532 1 0 0.627329 0 3.932121 0 0 0.581184 0 4.215961 0 0 0.61565 0 4.209704 0 0 0.190416 0.557883 0 4.219263 0
101
+ C C53 1 0.11611770 0.39256228 0.87954198 1 0 0.627561 0 3.931912 0 0 0.581385 0 4.215811 0 0 0.615851 0 4.209552 0 0 0.190568 0.558082 0 4.219114 0
102
+ C C54 1 0.68822634 0.55105147 0.05671208 1 0 -0.05449 0 3.75634 0 0 -0.030046 0 3.983383 0 0 -0.03688 0 4.005764 0 0 -0.016504 -0.025618 0 3.968278 0
103
+ C C55 1 0.31177181 0.44895929 0.94328526 1 0 -0.054185 0 3.755946 0 0 -0.029788 0 3.983017 0 0 -0.03662 0 4.005394 0 0 -0.016536 -0.025357 0 3.96791 0
104
+ C C56 1 0.60576624 0.43788516 0.04627327 1 0 -0.082209 0 3.744236 0 0 -0.103292 0 3.989906 0 0 -0.104505 0 4.009892 0 0 -0.086685 -0.102364 0 3.976318 0
105
+ C C57 1 0.39424445 0.56212406 0.95371731 1 0 -0.082471 0 3.744429 0 0 -0.103441 0 3.99008 0 0 -0.104654 0 4.010066 0 0 -0.086694 -0.102512 0 3.97649 0
106
+ C C58 1 0.58152956 0.61243487 0.00943196 1 0 -0.067734 0 3.738858 0 0 -0.090697 0 3.986272 0 0 -0.09157 0 4.007265 0 0 -0.088044 -0.089981 0 3.971971 0
107
+ C C59 1 0.41847411 0.38757511 0.99056257 1 0 -0.067717 0 3.738563 0 0 -0.090654 0 3.986019 0 0 -0.091525 0 4.007011 0 0 -0.08801 -0.089937 0 3.971719 0
108
+ C C60 1 0.56166357 0.57401296 0.29004619 1 0 0.192119 0 3.636767 0 0 0.129474 0 3.906498 0 0 0.144839 0 3.918539 0 0 0.154854 0.119513 0 3.898093 0
109
+ C C61 1 0.43834506 0.42598623 0.70995937 1 0 0.191931 0 3.636728 0 0 0.129297 0 3.906519 0 0 0.14466 0 3.918565 0 0 0.154783 0.119331 0 3.898107 0
110
+ C C62 1 0.47905609 0.63310630 0.41152046 1 0 -0.005735 0 3.750777 0 0 -0.033704 0 4.012171 0 0 -0.031684 0 4.031119 0 0 -0.002208 -0.035062 0 3.999509 0
111
+ C C63 1 0.52093253 0.36688467 0.58848310 1 0 -0.005398 0 3.750821 0 0 -0.03344 0 4.012231 0 0 -0.031415 0 4.031185 0 0 -0.002101 -0.034796 0 3.999569 0
112
+ C C64 1 0.63107258 0.58300792 0.43330258 1 0 -0.05443 0 3.66286 0 0 -0.098364 0 3.928697 0 0 -0.095971 0 3.945785 0 0 0.00547 -0.099963 0 3.917359 0
113
+ C C65 1 0.36892743 0.41698550 0.56670347 1 0 -0.054539 0 3.663013 0 0 -0.098487 0 3.928897 0 0 -0.096088 0 3.945978 0 0 0.005447 -0.100081 0 3.917549 0
114
+ C C66 1 0.84283199 0.49218959 0.34799631 1 0 0.07987 0 3.602667 0 0 0.003669 0 3.847091 0 0 0.012961 0 3.854342 0 0 0.067474 -0.002438 0 3.842219 0
115
+ C C67 1 0.15718191 0.50781452 0.65200966 1 0 0.079749 0 3.602878 0 0 0.00365 0 3.847129 0 0 0.012945 0 3.854383 0 0 0.067565 -0.002473 0 3.842312 0
116
+ C C68 1 0.68378726 0.28567405 0.31322640 1 0 0.102924 0 3.802938 0 0 0.085999 0 4.048171 0 0 0.091417 0 4.070668 0 0 0.103667 0.082478 0 4.033048 0
117
+ C C69 1 0.31622737 0.71432845 0.68677753 1 0 0.103191 0 3.80265 0 0 0.086256 0 4.047896 0 0 0.091676 0 4.070393 0 0 0.103834 0.082734 0 4.032771 0
118
+ C C70 1 0.58523783 0.25540355 0.22489282 1 0 -0.141549 0 3.749116 0 0 -0.157606 0 4.005149 0 0 -0.16231 0 4.026311 0 0 -0.091658 -0.154477 0 3.990851 0
119
+ C C71 1 0.41476959 0.74460223 0.77511032 1 0 -0.141696 0 3.749404 0 0 -0.157746 0 4.005445 0 0 -0.162446 0 4.026593 0 0 -0.091725 -0.154614 0 3.991141 0
120
+ C C72 1 0.49093426 0.14474896 0.19465258 1 0 -0.046394 0 3.75562 0 0 -0.068509 0 4.018028 0 0 -0.068016 0 4.039271 0 0 -0.091291 -0.068619 0 4.003528 0
121
+ C C73 1 0.50907532 0.85525519 0.80534990 1 0 -0.046401 0 3.755792 0 0 -0.0685 0 4.018153 0 0 -0.067987 0 4.039413 0 0 -0.091314 -0.068608 0 4.003646 0
122
+ C C74 1 0.49250419 0.06714658 0.24973138 1 0 -0.082441 0 3.772811 0 0 -0.1039 0 4.038178 0 0 -0.107978 0 4.061387 0 0 -0.100735 -0.101243 0 4.022467 0
123
+ C C75 1 0.50749771 0.93285677 0.75026849 1 0 -0.082512 0 3.77287 0 0 -0.103914 0 4.03824 0 0 -0.10799 0 4.061437 0 0 -0.100697 -0.101255 0 4.022525 0
124
+ C C76 1 0.58881438 0.09720380 0.33725780 1 0 -0.106802 0 3.70138 0 0 -0.126846 0 3.948384 0 0 -0.127072 0 3.967925 0 0 -0.08187 -0.126479 0 3.935215 0
125
+ C C77 1 0.41119221 0.90279709 0.66274213 1 0 -0.106844 0 3.701491 0 0 -0.126892 0 3.948493 0 0 -0.12712 0 3.968035 0 0 -0.081919 -0.126529 0 3.935323 0
126
+ C C78 1 0.68584889 0.20863242 0.36887747 1 0 0.097449 0 3.830889 0 0 0.105331 0 4.077052 0 0 0.103605 0 4.100276 0 0 0.090577 0.106172 0 4.061524 0
127
+ C C79 1 0.31416168 0.79136766 0.63112332 1 0 0.097285 0 3.830806 0 0 0.105165 0 4.076994 0 0 0.103441 0 4.100218 0 0 0.090554 0.106017 0 4.061451 0
128
+ C C80 1 0.37493453 0.81905684 0.09303470 1 0 0.004045 0 3.746756 0 0 -0.027528 0 4.012332 0 0 -0.025274 0 4.032352 0 0 -0.002021 -0.028997 0 3.998856 0
129
+ C C81 1 0.62506403 0.18094567 0.90696606 1 0 0.004052 0 3.746707 0 0 -0.027519 0 4.012288 0 0 -0.025263 0 4.032307 0 0 -0.002008 -0.028988 0 3.998812 0
130
+ C C82 1 0.53842934 0.88067618 0.06957338 1 0 -0.069175 0 3.677412 0 0 -0.112437 0 3.943942 0 0 -0.111831 0 3.962563 0 0 -0.00447 -0.112801 0 3.931467 0
131
+ C C83 1 0.46156376 0.11932714 0.93042705 1 0 -0.069282 0 3.677429 0 0 -0.112538 0 3.94398 0 0 -0.11193 0 3.962596 0 0 -0.004484 -0.112901 0 3.931503 0
132
+ C C84 1 0.64154099 0.82755155 0.19330860 1 0 0.178562 0 3.63206 0 0 0.116121 0 3.902143 0 0 0.130695 0 3.914777 0 0 0.146827 0.106743 0 3.893256 0
133
+ C C85 1 0.35845286 0.17245018 0.80668790 1 0 0.178375 0 3.631954 0 0 0.115961 0 3.902008 0 0 0.130533 0 3.914641 0 0 0.146789 0.106584 0 3.893117 0
134
+ C C86 1 0.02869032 0.13919600 0.20531116 1 0 0.098125 0 3.816405 0 0 0.080911 0 4.062217 0 0 0.086161 0 4.084458 0 0 0.103362 0.077493 0 4.047268 0
135
+ C C87 1 0.97130487 0.86080244 0.79468693 1 0 0.098245 0 3.816175 0 0 0.081022 0 4.06201 0 0 0.086274 0 4.08425 0 0 0.103406 0.077606 0 4.047058 0
136
+ C C88 1 0.09703250 0.14683390 0.29496554 1 0 -0.13622 0 3.751838 0 0 -0.148788 0 4.002894 0 0 -0.153026 0 4.023892 0 0 -0.089517 -0.145988 0 3.98873 0
137
+ C C89 1 0.90295967 0.85316126 0.70503190 1 0 -0.136228 0 3.751793 0 0 -0.148767 0 4.002853 0 0 -0.153006 0 4.023854 0 0 -0.089509 -0.145968 0 3.988689 0
138
+ C C90 1 0.18027341 0.25202491 0.34385109 1 0 -0.043146 0 3.740464 0 0 -0.064879 0 3.99864 0 0 -0.064599 0 4.019915 0 0 -0.087896 -0.064916 0 3.9842 0
139
+ C C91 1 0.81972614 0.74797351 0.65614861 1 0 -0.043211 0 3.740524 0 0 -0.06494 0 3.998694 0 0 -0.064658 0 4.01997 0 0 -0.087919 -0.064978 0 3.984257 0
140
+ C C92 1 0.19235460 0.34621313 0.30573157 1 0 -0.086793 0 3.777206 0 0 -0.109469 0 4.046226 0 0 -0.113102 0 4.06943 0 0 -0.103917 -0.107061 0 4.030483 0
141
+ C C93 1 0.80764564 0.65378365 0.69426798 1 0 -0.086775 0 3.777131 0 0 -0.109448 0 4.046154 0 0 -0.113076 0 4.069363 0 0 -0.103926 -0.10704 0 4.030411 0
142
+ C C94 1 0.12060066 0.33874820 0.21704550 1 0 -0.12271 0 3.712493 0 0 -0.142853 0 3.962905 0 0 -0.143682 0 3.982033 0 0 -0.086171 -0.142045 0 3.94989 0
143
+ C C95 1 0.87939819 0.66125184 0.78295561 1 0 -0.122726 0 3.71239 0 0 -0.142845 0 3.962804 0 0 -0.143672 0 3.981928 0 0 -0.086158 -0.142035 0 3.949786 0
144
+ C C96 1 0.03829727 0.23270195 0.16666472 1 0 0.098514 0 3.849745 0 0 0.103623 0 4.099878 0 0 0.102107 0 4.123058 0 0 0.088353 0.104358 0 4.084346 0
145
+ C C97 1 0.96170413 0.76729730 0.83333523 1 0 0.098485 0 3.84972 0 0 0.103579 0 4.099873 0 0 0.102063 0 4.123054 0 0 0.088355 0.104313 0 4.08434 0
146
+ C C98 1 0.91456709 0.93672764 0.13292383 1 0 0.099087 0 3.6102 0 0 0.020421 0 3.856967 0 0 0.031045 0 3.86292 0 0 0.071335 0.013239 0 3.853288 0
147
+ C C99 1 0.08543035 0.06327245 0.86707401 1 0 0.098888 0 3.610278 0 0 0.02036 0 3.856882 0 0 0.030982 0 3.862837 0 0 0.071298 0.013157 0 3.85324 0
148
+ C C100 1 0.80201178 0.97530722 0.51281773 1 0 -0.078464 0 3.728347 0 0 -0.098043 0 3.973275 0 0 -0.098368 0 3.991636 0 0 -0.084014 -0.097711 0 3.96083 0
149
+ C C101 1 0.19796738 0.02468217 0.48717984 1 0 -0.078207 0 3.728381 0 0 -0.097702 0 3.9733 0 0 -0.098029 0 3.991667 0 0 -0.083904 -0.09736 0 3.960868 0
150
+ N N102 1 0.43724168 0.62662863 0.32189676 1 0 -0.390011 0 3.249418 0 0 -0.311377 0 3.532053 0 0 -0.333512 0 3.54793 0 0 -0.357562 -0.296261 0 3.520813 0
151
+ N N103 1 0.56276619 0.37336894 0.67810728 1 0 -0.390173 0 3.249389 0 0 -0.311511 0 3.532038 0 0 -0.333646 0 3.547914 0 0 -0.357662 -0.296395 0 3.520796 0
152
+ N N104 1 0.68134951 0.54618293 0.35579798 1 0 -0.068951 0 3.555414 0 0 0.019274 0 3.781309 0 0 0.004317 0 3.80574 0 0 -0.23897 0.029144 0 3.764693 0
153
+ N N105 1 0.31865543 0.45381463 0.64420582 1 0 -0.068873 0 3.555502 0 0 0.019352 0 3.781352 0 0 0.00439 0 3.805797 0 0 -0.238979 0.029217 0 3.764733 0
154
+ N N106 1 0.79389260 0.38302179 0.36638268 1 0 -0.04642 0 3.53046 0 0 0.034123 0 3.763454 0 0 0.01967 0 3.788895 0 0 -0.142684 0.043676 0 3.746171 0
155
+ N N107 1 0.20612419 0.61697908 0.63362059 1 0 -0.046524 0 3.530249 0 0 0.033995 0 3.763249 0 0 0.019536 0 3.788696 0 0 -0.142833 0.043545 0 3.745962 0
156
+ N N108 1 0.85819480 0.36688713 0.44929389 1 0 -0.101199 0 2.913316 0 0 -0.102443 0 3.216773 0 0 -0.09812 0 3.225309 0 0 -0.081919 -0.105039 0 3.210817 0
157
+ N N109 1 0.14181904 0.63311373 0.55070978 1 0 -0.101122 0 2.913246 0 0 -0.102375 0 3.216726 0 0 -0.098049 0 3.225262 0 0 -0.081861 -0.104971 0 3.210778 0
158
+ N N110 1 0.79451544 0.26358006 0.45122458 1 0 -0.208221 0 2.959204 0 0 -0.19606 0 3.249528 0 0 -0.199435 0 3.260394 0 0 -0.187029 -0.193349 0 3.241943 0
159
+ N N111 1 0.20549511 0.73641999 0.54877746 1 0 -0.20812 0 2.959086 0 0 -0.195933 0 3.249381 0 0 -0.199311 0 3.26025 0 0 -0.187022 -0.193226 0 3.241797 0
160
+ N N112 1 0.44144109 0.78679622 0.17018449 1 0 -0.399925 0 3.261893 0 0 -0.32009 0 3.541989 0 0 -0.342969 0 3.559566 0 0 -0.364128 -0.304475 0 3.529551 0
161
+ N N113 1 0.55856003 0.21320548 0.82981574 1 0 -0.399945 0 3.261763 0 0 -0.320125 0 3.54186 0 0 -0.343005 0 3.559437 0 0 -0.364144 -0.304508 0 3.529417 0
162
+ N N114 1 0.70558793 0.88549120 0.13370024 1 0 -0.082274 0 3.573681 0 0 0.007242 0 3.800256 0 0 -0.007727 0 3.824957 0 0 -0.241379 0.017169 0 3.783405 0
163
+ N N115 1 0.29440842 0.11450968 0.86629888 1 0 -0.082038 0 3.573506 0 0 0.007432 0 3.800029 0 0 -0.007535 0 3.824729 0 0 -0.241404 0.017365 0 3.783181 0
164
+ N N116 1 0.95026260 0.05316795 0.13600189 1 0 -0.044294 0 3.524187 0 0 0.03462 0 3.761424 0 0 0.020422 0 3.78586 0 0 -0.142029 0.044009 0 3.744833 0
165
+ N N117 1 0.04973192 0.94683213 0.86399572 1 0 -0.044334 0 3.524146 0 0 0.034554 0 3.761355 0 0 0.020356 0 3.785791 0 0 -0.142043 0.04395 0 3.744767 0
166
+ N N118 1 0.91137318 0.09128966 0.05995264 1 0 -0.09591 0 2.901434 0 0 -0.100429 0 3.203681 0 0 -0.09623 0 3.212674 0 0 -0.082273 -0.102964 0 3.197423 0
167
+ N N119 1 0.08862503 0.90871206 0.94004610 1 0 -0.095759 0 2.901379 0 0 -0.100291 0 3.203655 0 0 -0.096093 0 3.212648 0 0 -0.082177 -0.102829 0 3.197398 0
168
+ N N120 1 0.96285579 0.19790887 0.07784550 1 0 -0.210455 0 2.957019 0 0 -0.194846 0 3.243258 0 0 -0.197721 0 3.252934 0 0 -0.187591 -0.192467 0 3.236481 0
169
+ N N121 1 0.03714970 0.80209283 0.92215571 1 0 -0.210541 0 2.957028 0 0 -0.194925 0 3.243274 0 0 -0.197799 0 3.252947 0 0 -0.187659 -0.192547 0 3.2365 0
170
+ O O122 1 0.30234943 0.87129833 0.36626414 1 0 -0.634624 0 1.929434 0 0 -0.571757 0 2.167359 0 0 -0.600019 0 2.158606 0 0 -0.333962 -0.551907 0 2.17256 0
171
+ O O123 1 0.69763274 0.12870341 0.63373017 1 0 -0.634709 0 1.929467 0 0 -0.571815 0 2.167341 0 0 -0.600077 0 2.158584 0 0 -0.333929 -0.55197 0 2.172548 0
172
+ O O124 1 0.98596070 0.76369653 0.33162741 1 0 -0.644093 0 1.956318 0 0 -0.583649 0 2.199173 0 0 -0.611909 0 2.190112 0 0 -0.337098 -0.563845 0 2.204618 0
173
+ O O125 1 0.01402787 0.23629118 0.66837386 1 0 -0.644265 0 1.95639 0 0 -0.583818 0 2.199259 0 0 -0.612078 0 2.190198 0 0 -0.337221 -0.564012 0 2.204707 0
174
+ O O126 1 0.95953570 0.70881862 0.12443153 1 0 -0.629606 0 1.984209 0 0 -0.570629 0 2.229126 0 0 -0.59871 0 2.22111 0 0 -0.32404 -0.55093 0 2.233854 0
175
+ O O127 1 0.04046868 0.29119295 0.87556767 1 0 -0.629786 0 1.984177 0 0 -0.570744 0 2.229058 0 0 -0.59882 0 2.22104 0 0 -0.324117 -0.551047 0 2.233788 0
176
+ O O128 1 0.96481503 0.55212194 0.17124673 1 0 -0.659554 0 1.96358 0 0 -0.597185 0 2.203445 0 0 -0.625395 0 2.192703 0 0 -0.338102 -0.577315 0 2.209987 0
177
+ O O129 1 0.03518599 0.44788235 0.82874309 1 0 -0.659623 0 1.963624 0 0 -0.597242 0 2.203494 0 0 -0.625458 0 2.192759 0 0 -0.338121 -0.577371 0 2.210037 0
qmof_database/relaxed_structures/qmof-69adfc8.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH15C23(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.80296146
5
+ _cell_length_b 12.47084314
6
+ _cell_length_c 14.50836325
7
+ _cell_angle_alpha 103.39134338
8
+ _cell_angle_beta 100.50095795
9
+ _cell_angle_gamma 97.73314668
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH15C23(NO3)2
12
+ _chemical_formula_sum 'Cd2 H30 C46 N4 O12'
13
+ _cell_volume 1157.07004218
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 0.19380492 0.16467627 0.49052252 1 0 1.120589 0 1.619243 0 0 0.926121 0 2.050059 0 0 0.987028 0 1.996703 0 0 0.766477 0.883036 0 2.086392 0
49
+ Cd Cd1 1 0.80619288 0.83532734 0.50947739 1 0 1.120602 0 1.619255 0 0 0.926117 0 2.050085 0 0 0.987025 0 1.996725 0 0 0.766428 0.883026 0 2.086417 0
50
+ H H2 1 0.79098974 0.09971890 0.51863788 1 0 0.434079 0 0.856619 0 0 0.401474 0 0.925057 0 0 0.41223 0 0.909551 0 0 0.29329 0.393818 0 0.936078 0
51
+ H H3 1 0.20901492 0.90028722 0.48136251 1 0 0.434054 0 0.856631 0 0 0.401502 0 0.924986 0 0 0.412253 0 0.909493 0 0 0.293306 0.393844 0 0.936008 0
52
+ H H4 1 0.78402881 0.04426783 0.41117043 1 0 0.436291 0 0.857028 0 0 0.40717 0 0.916508 0 0 0.417727 0 0.901278 0 0 0.293515 0.399663 0 0.927301 0
53
+ H H5 1 0.21597409 0.95573748 0.58882893 1 0 0.436466 0 0.856838 0 0 0.407322 0 0.91634 0 0 0.417893 0 0.901094 0 0 0.293537 0.399812 0 0.927138 0
54
+ H H6 1 0.08582872 0.22697388 0.71286228 1 0 0.084387 0 0.946911 0 0 0.090655 0 1.013067 0 0 0.092272 0 1.012416 0 0 0.116748 0.08939 0 1.013708 0
55
+ H H7 1 0.91416957 0.77301810 0.28713100 1 0 0.084332 0 0.946808 0 0 0.090635 0 1.012946 0 0 0.09225 0 1.012298 0 0 0.116732 0.089367 0 1.013584 0
56
+ H H8 1 0.08246680 0.39479342 0.84577917 1 0 0.098984 0 0.97868 0 0 0.107866 0 1.041168 0 0 0.109458 0 1.043078 0 0 0.100599 0.106684 0 1.040011 0
57
+ H H9 1 0.91753316 0.60519502 0.15421899 1 0 0.099013 0 0.978665 0 0 0.107886 0 1.041149 0 0 0.109477 0 1.043059 0 0 0.100625 0.106694 0 1.040021 0
58
+ H H10 1 0.15911031 0.58669669 0.81921542 1 0 0.098715 0 0.94303 0 0 0.108718 0 1.004176 0 0 0.111924 0 1.001516 0 0 0.106326 0.106317 0 1.006147 0
59
+ H H11 1 0.84088301 0.41329423 0.18078477 1 0 0.098744 0 0.942943 0 0 0.108683 0 1.004172 0 0 0.111908 0 1.001489 0 0 0.106313 0.106284 0 1.006145 0
60
+ H H12 1 0.22881710 0.70368602 0.70475279 1 0 0.105821 0 0.923168 0 0 0.12208 0 0.971479 0 0 0.124475 0 0.971492 0 0 0.111251 0.120272 0 0.971689 0
61
+ H H13 1 0.77117437 0.29631247 0.29524889 1 0 0.105794 0 0.923183 0 0 0.122074 0 0.971471 0 0 0.12447 0 0.971482 0 0 0.111249 0.120267 0 0.971682 0
62
+ H H14 1 0.28093722 0.71443084 0.54287379 1 0 0.127209 0 0.941096 0 0 0.1379 0 0.999798 0 0 0.141203 0 0.997737 0 0 0.112582 0.13538 0 1.001508 0
63
+ H H15 1 0.71904742 0.28556518 0.45712605 1 0 0.127183 0 0.94111 0 0 0.137894 0 0.999802 0 0 0.141193 0 0.997743 0 0 0.112584 0.135375 0 1.001517 0
64
+ H H16 1 0.32180571 0.61904154 0.37890616 1 0 0.123722 0 0.964078 0 0 0.13252 0 1.025932 0 0 0.136242 0 1.022942 0 0 0.110267 0.129762 0 1.028098 0
65
+ H H17 1 0.67818518 0.38095952 0.62109465 1 0 0.123756 0 0.964094 0 0 0.132499 0 1.026001 0 0 0.13621 0 1.023028 0 0 0.110263 0.129744 0 1.028165 0
66
+ H H18 1 0.31828809 0.43820785 0.25594521 1 0 0.09609 0 0.941559 0 0 0.110048 0 0.993952 0 0 0.112467 0 0.994511 0 0 0.104019 0.108308 0 0.993706 0
67
+ H H19 1 0.68170323 0.56179420 0.74405102 1 0 0.096081 0 0.941647 0 0 0.110074 0 0.993987 0 0 0.11251 0 0.994526 0 0 0.104067 0.108335 0 0.993744 0
68
+ H H20 1 0.26089007 0.25626940 0.30410340 1 0 0.092868 0 0.947302 0 0 0.10165 0 1.007678 0 0 0.104509 0 1.004411 0 0 0.117476 0.099501 0 1.010075 0
69
+ H H21 1 0.73910276 0.74373267 0.69589229 1 0 0.092959 0 0.947162 0 0 0.101595 0 1.007699 0 0 0.10445 0 1.004438 0 0 0.117471 0.099443 0 1.010097 0
70
+ H H22 1 0.45905130 0.68300403 0.18503902 1 0 0.111675 0 0.963466 0 0 0.12035 0 1.026858 0 0 0.12362 0 1.026715 0 0 0.100722 0.118011 0 1.027144 0
71
+ H H23 1 0.54095071 0.31699926 0.81497086 1 0 0.111678 0 0.963446 0 0 0.120322 0 1.026877 0 0 0.123591 0 1.026738 0 0 0.100699 0.117981 0 1.027173 0
72
+ H H24 1 0.98156435 0.78261741 0.00256560 1 0 0.110536 0 0.937912 0 0 0.124386 0 0.990691 0 0 0.128115 0 0.988944 0 0 0.10556 0.121732 0 0.992074 0
73
+ H H25 1 0.01844124 0.21737859 0.99743403 1 0 0.110567 0 0.937923 0 0 0.124425 0 0.990689 0 0 0.128153 0 0.988943 0 0 0.105585 0.121769 0 0.992073 0
74
+ H H26 1 0.98226796 0.94527853 0.14267471 1 0 0.107509 0 0.933221 0 0 0.117537 0 0.988679 0 0 0.12145 0 0.985585 0 0 0.108057 0.114682 0 0.990987 0
75
+ H H27 1 0.01773203 0.05472266 0.85732142 1 0 0.107486 0 0.933281 0 0 0.117521 0 0.988739 0 0 0.121433 0 0.985646 0 0 0.108046 0.114668 0 0.991051 0
76
+ H H28 1 0.16927510 0.43388929 0.03786596 1 0 0.118557 0 0.95407 0 0 0.123894 0 1.020705 0 0 0.127939 0 1.017556 0 0 0.108201 0.120945 0 1.023067 0
77
+ H H29 1 0.83072641 0.56610395 0.96214098 1 0 0.118584 0 0.954002 0 0 0.123981 0 1.020583 0 0 0.127992 0 1.017473 0 0 0.108214 0.121028 0 1.022953 0
78
+ H H30 1 0.57069089 0.69218494 0.97678476 1 0 0.117122 0 0.924795 0 0 0.131593 0 0.974263 0 0 0.134431 0 0.973465 0 0 0.114518 0.129573 0 0.974897 0
79
+ H H31 1 0.42931484 0.30780748 0.02322100 1 0 0.117066 0 0.924821 0 0 0.131577 0 0.97426 0 0 0.134414 0 0.973463 0 0 0.114542 0.129557 0 0.974892 0
80
+ C C32 1 0.11650869 0.31131268 0.70330686 1 0 0.151002 0 3.684364 0 0 0.12066 0 3.938489 0 0 0.128551 0 3.95574 0 0 0.058123 0.115456 0 3.926747 0
81
+ C C33 1 0.88349137 0.68868011 0.29668744 1 0 0.151123 0 3.683834 0 0 0.120728 0 3.938001 0 0 0.128621 0 3.955245 0 0 0.058152 0.115534 0 3.926246 0
82
+ C C34 1 0.11667054 0.40618721 0.77799512 1 0 -0.123117 0 3.744152 0 0 -0.135696 0 3.997572 0 0 -0.142847 0 4.021071 0 0 -0.089612 -0.130972 0 3.981626 0
83
+ C C35 1 0.88333006 0.59380298 0.22200141 1 0 -0.123033 0 3.743971 0 0 -0.135572 0 3.997371 0 0 -0.142723 0 4.020874 0 0 -0.089595 -0.130858 0 3.981424 0
84
+ C C36 1 0.15924773 0.51145343 0.76304013 1 0 -0.060982 0 3.716708 0 0 -0.086263 0 3.96854 0 0 -0.084669 0 3.987437 0 0 -0.071191 -0.086934 0 3.95549 0
85
+ C C37 1 0.84075131 0.48854092 0.23695856 1 0 -0.061106 0 3.716591 0 0 -0.086332 0 3.968489 0 0 -0.084755 0 3.987378 0 0 -0.071236 -0.087009 0 3.955444 0
86
+ C C38 1 0.19843253 0.52207914 0.67293041 1 0 0.019625 0 3.81979 0 0 0.035504 0 4.053132 0 0 0.033582 0 4.078275 0 0 -0.00404 0.036682 0 4.036162 0
87
+ C C39 1 0.80156611 0.47791848 0.32707172 1 0 0.019562 0 3.819627 0 0 0.035374 0 4.053079 0 0 0.033442 0 4.078243 0 0 -0.004098 0.036557 0 4.036108 0
88
+ C C40 1 0.23177324 0.62766180 0.65007830 1 0 -0.107212 0 3.744038 0 0 -0.131332 0 4.002404 0 0 -0.135984 0 4.026227 0 0 -0.086537 -0.128251 0 3.986216 0
89
+ C C41 1 0.76822605 0.37233334 0.34992197 1 0 -0.107011 0 3.743837 0 0 -0.131115 0 4.002222 0 0 -0.135764 0 4.026042 0 0 -0.086436 -0.128033 0 3.986038 0
90
+ C C42 1 0.26141157 0.63378986 0.56063772 1 0 -0.076614 0 3.692956 0 0 -0.102201 0 3.951908 0 0 -0.103727 0 3.973339 0 0 -0.076307 -0.100863 0 3.937186 0
91
+ C C43 1 0.73858563 0.36620783 0.43936223 1 0 -0.076727 0 3.693005 0 0 -0.102365 0 3.952002 0 0 -0.103885 0 3.973424 0 0 -0.07635 -0.101036 0 3.937292 0
92
+ C C44 1 0.26341131 0.53441052 0.48810411 1 0 0.022393 0 3.77035 0 0 0.038401 0 4.005348 0 0 0.035321 0 4.028976 0 0 -0.000386 0.040233 0 3.989235 0
93
+ C C45 1 0.73659158 0.46559055 0.51189570 1 0 0.022436 0 3.770374 0 0 0.038439 0 4.0053 0 0 0.03536 0 4.028925 0 0 -0.000433 0.040281 0 3.989182 0
94
+ C C46 1 0.29555884 0.53766387 0.39515712 1 0 -0.041361 0 3.65556 0 0 -0.070145 0 3.910139 0 0 -0.066453 0 3.926417 0 0 -0.065113 -0.072219 0 3.899074 0
95
+ C C47 1 0.70443771 0.46234055 0.60484424 1 0 -0.041482 0 3.655538 0 0 -0.070235 0 3.910148 0 0 -0.066543 0 3.926426 0 0 -0.065088 -0.072317 0 3.899104 0
96
+ C C48 1 0.29427625 0.43861500 0.32823157 1 0 -0.12285 0 3.761293 0 0 -0.135684 0 4.019847 0 0 -0.143653 0 4.041964 0 0 -0.087397 -0.130635 0 4.004947 0
97
+ C C49 1 0.70571882 0.56138942 0.67176966 1 0 -0.12275 0 3.761199 0 0 -0.135592 0 4.019712 0 0 -0.143574 0 4.041822 0 0 -0.087421 -0.130549 0 4.004827 0
98
+ C C50 1 0.26386733 0.33690900 0.35430488 1 0 0.140929 0 3.708059 0 0 0.10816 0 3.96339 0 0 0.117302 0 3.980711 0 0 0.056909 0.102347 0 3.951393 0
99
+ C C51 1 0.73612789 0.66309137 0.64569065 1 0 0.140894 0 3.707984 0 0 0.108209 0 3.963355 0 0 0.117351 0 3.98068 0 0 0.056905 0.102403 0 3.95135 0
100
+ C C52 1 0.23281805 0.42794573 0.50825081 1 0 0.129663 0 3.767144 0 0 0.121848 0 4.004636 0 0 0.127106 0 4.027206 0 0 0.116611 0.118386 0 3.989168 0
101
+ C C53 1 0.76718664 0.57205620 0.49174866 1 0 0.129644 0 3.767266 0 0 0.121952 0 4.004539 0 0 0.12721 0 4.027107 0 0 0.116638 0.118493 0 3.989063 0
102
+ C C54 1 0.19561926 0.42138565 0.60188579 1 0 0.125529 0 3.754548 0 0 0.120687 0 3.990453 0 0 0.124686 0 4.012309 0 0 0.117973 0.117954 0 3.975744 0
103
+ C C55 1 0.80438213 0.57861118 0.39811434 1 0 0.125531 0 3.754661 0 0 0.120679 0 3.990509 0 0 0.124679 0 4.012367 0 0 0.117955 0.117935 0 3.975806 0
104
+ C C56 1 0.20549726 0.00187801 0.32186026 1 0 0.638537 0 3.938243 0 0 0.590172 0 4.229372 0 0 0.624375 0 4.223714 0 0 0.19288 0.567 0 4.232419 0
105
+ C C57 1 0.79450145 0.99812816 0.67813892 1 0 0.638369 0 3.938195 0 0 0.589954 0 4.229394 0 0 0.624159 0 4.223742 0 0 0.192758 0.566792 0 4.232426 0
106
+ C C58 1 0.21767943 0.90487111 0.24134301 1 0 -0.099027 0 3.734503 0 0 -0.089408 0 3.975691 0 0 -0.097718 0 3.996115 0 0 -0.023842 -0.084211 0 3.962204 0
107
+ C C59 1 0.78232525 0.09513504 0.75865669 1 0 -0.098885 0 3.734497 0 0 -0.089253 0 3.97576 0 0 -0.097595 0 3.996165 0 0 -0.023789 -0.084061 0 3.962272 0
108
+ C C60 1 0.35348325 0.83100280 0.25355382 1 0 0.002917 0 3.691548 0 0 0.014909 0 3.931884 0 0 0.016469 0 3.947978 0 0 0.002313 0.013717 0 3.921296 0
109
+ C C61 1 0.64651995 0.16900759 0.74644531 1 0 0.0027 0 3.691719 0 0 0.014577 0 3.932198 0 0 0.016234 0 3.948162 0 0 0.002216 0.01339 0 3.92161 0
110
+ C C62 1 0.35403649 0.74038466 0.17559202 1 0 -0.230204 0 3.737623 0 0 -0.257138 0 3.987401 0 0 -0.263716 0 4.005534 0 0 -0.110307 -0.252808 0 3.975385 0
111
+ C C63 1 0.64596594 0.25961962 0.82441328 1 0 -0.230016 0 3.737522 0 0 -0.256866 0 3.987325 0 0 -0.263475 0 4.005429 0 0 -0.110177 -0.252537 0 3.975311 0
112
+ C C64 1 0.21942758 0.72366599 0.08651276 1 0 0.28013 0 3.813392 0 0 0.269019 0 4.083016 0 0 0.281372 0 4.097042 0 0 0.080582 0.260628 0 4.073437 0
113
+ C C65 1 0.78057877 0.27633661 0.91349183 1 0 0.280054 0 3.813338 0 0 0.268914 0 4.083011 0 0 0.281268 0 4.097037 0 0 0.080558 0.260529 0 4.073424 0
114
+ C C66 1 0.08396460 0.79671167 0.07313095 1 0 -0.203053 0 3.785073 0 0 -0.227354 0 4.045468 0 0 -0.233683 0 4.064388 0 0 -0.112663 -0.223252 0 4.032682 0
115
+ C C67 1 0.91604455 0.20329021 0.92686960 1 0 -0.203149 0 3.785098 0 0 -0.227452 0 4.045529 0 0 -0.233784 0 4.064449 0 0 -0.112766 -0.223354 0 4.032744 0
116
+ C C68 1 0.08538800 0.88663302 0.15048302 1 0 -0.0434 0 3.766806 0 0 -0.064237 0 4.017048 0 0 -0.061364 0 4.03538 0 0 -0.081439 -0.065877 0 4.004526 0
117
+ C C69 1 0.91462086 0.11337227 0.84951687 1 0 -0.043396 0 3.766876 0 0 -0.064231 0 4.017119 0 0 -0.06136 0 4.035459 0 0 -0.081413 -0.065874 0 4.004605 0
118
+ C C70 1 0.50608398 0.84309612 0.34691510 1 0 0.66496 0 3.914249 0 0 0.607126 0 4.222292 0 0 0.641834 0 4.213299 0 0 0.20101 0.583497 0 4.227555 0
119
+ C C71 1 0.49392761 0.15691258 0.65308371 1 0 0.664999 0 3.91447 0 0 0.607172 0 4.222551 0 0 0.641852 0 4.21356 0 0 0.200991 0.583536 0 4.227822 0
120
+ C C72 1 0.35785403 0.56894540 0.00840116 1 0 0.253342 0 3.80415 0 0 0.245147 0 4.066937 0 0 0.252816 0 4.084303 0 0 0.079164 0.239808 0 4.055078 0
121
+ C C73 1 0.64214306 0.43105216 0.99160288 1 0 0.25325 0 3.804351 0 0 0.245104 0 4.067094 0 0 0.252771 0 4.084448 0 0 0.079114 0.239764 0 4.055239 0
122
+ C C74 1 0.31544535 0.46193787 0.02223475 1 0 -0.156597 0 3.753004 0 0 -0.17826 0 4.010668 0 0 -0.180941 0 4.02911 0 0 -0.094752 -0.176333 0 3.998217 0
123
+ C C75 1 0.68454664 0.53805800 0.97776985 1 0 -0.156581 0 3.753539 0 0 -0.17832 0 4.011152 0 0 -0.180978 0 4.029611 0 0 -0.094757 -0.176393 0 3.998704 0
124
+ C C76 1 0.54142320 0.60795270 0.98669326 1 0 -0.152638 0 3.756197 0 0 -0.176102 0 4.010789 0 0 -0.179631 0 4.031157 0 0 -0.091383 -0.173592 0 3.996845 0
125
+ C C77 1 0.45858470 0.39204150 0.01330963 1 0 -0.152548 0 3.755974 0 0 -0.17606 0 4.010536 0 0 -0.179589 0 4.030914 0 0 -0.091381 -0.173553 0 3.996596 0
126
+ N N78 1 0.23518539 0.33202131 0.44166275 1 0 -0.354537 0 3.259017 0 0 -0.284069 0 3.523989 0 0 -0.305608 0 3.544287 0 0 -0.321574 -0.269437 0 3.509813 0
127
+ N N79 1 0.76481340 0.66797648 0.55833391 1 0 -0.354565 0 3.259117 0 0 -0.284119 0 3.52403 0 0 -0.305655 0 3.544318 0 0 -0.321582 -0.269491 0 3.509848 0
128
+ N N80 1 0.15574774 0.31900591 0.61844392 1 0 -0.335154 0 3.221603 0 0 -0.268561 0 3.477489 0 0 -0.287185 0 3.496795 0 0 -0.315575 -0.255854 0 3.464237 0
129
+ N N81 1 0.84425193 0.68099018 0.38155314 1 0 -0.335279 0 3.221454 0 0 -0.268664 0 3.477345 0 0 -0.287288 0 3.496646 0 0 -0.315571 -0.255952 0 3.464083 0
130
+ O O82 1 0.84044112 0.11564062 0.46209194 1 0 -0.824789 0 1.851071 0 0 -0.761535 0 2.039239 0 0 -0.784739 0 2.005583 0 0 -0.578523 -0.74511 0 2.062711 0
131
+ O O83 1 0.15955757 0.88436553 0.53790792 1 0 -0.824951 0 1.85102 0 0 -0.761685 0 2.039235 0 0 -0.784903 0 2.005547 0 0 -0.578542 -0.745257 0 2.062714 0
132
+ O O84 1 0.27121943 0.99767881 0.40994127 1 0 -0.651068 0 2.023737 0 0 -0.574526 0 2.256734 0 0 -0.604865 0 2.24618 0 0 -0.323215 -0.553336 0 2.26321 0
133
+ O O85 1 0.72878085 0.00232744 0.59005531 1 0 -0.65109 0 2.023597 0 0 -0.574456 0 2.256585 0 0 -0.604784 0 2.245988 0 0 -0.323196 -0.553282 0 2.263074 0
134
+ O O86 1 0.13024885 0.08298719 0.30169176 1 0 -0.630167 0 1.908136 0 0 -0.57999 0 2.126395 0 0 -0.605044 0 2.11591 0 0 -0.336107 -0.562395 0 2.132969 0
135
+ O O87 1 0.86974084 0.91701471 0.69830912 1 0 -0.630081 0 1.908164 0 0 -0.579867 0 2.126432 0 0 -0.604923 0 2.115947 0 0 -0.336016 -0.562273 0 2.133001 0
136
+ O O88 1 0.68194394 0.90149107 0.35843368 1 0 -0.660118 0 1.962326 0 0 -0.595339 0 2.190563 0 0 -0.624414 0 2.179924 0 0 -0.32478 -0.57465 0 2.197014 0
137
+ O O89 1 0.31807398 0.09851006 0.64156334 1 0 -0.660106 0 1.962376 0 0 -0.595304 0 2.190568 0 0 -0.624385 0 2.179952 0 0 -0.324756 -0.574609 0 2.197021 0
138
+ O O90 1 0.45786514 0.78605334 0.40388137 1 0 -0.623368 0 1.95856 0 0 -0.566829 0 2.201108 0 0 -0.594914 0 2.191511 0 0 -0.316419 -0.546861 0 2.206886 0
139
+ O O91 1 0.54214310 0.21395869 0.59611925 1 0 -0.623439 0 1.958563 0 0 -0.566821 0 2.20101 0 0 -0.594903 0 2.191426 0 0 -0.316423 -0.546853 0 2.206793 0
140
+ O O92 1 0.20513587 0.63317398 0.00755915 1 0 -0.316877 0 2.34318 0 0 -0.250958 0 2.574583 0 0 -0.267373 0 2.574105 0 0 -0.163984 -0.239197 0 2.574472 0
141
+ O O93 1 0.79486655 0.36682181 0.99244705 1 0 -0.316784 0 2.342976 0 0 -0.250871 0 2.574369 0 0 -0.267281 0 2.573888 0 0 -0.163946 -0.239111 0 2.574257 0
qmof_database/relaxed_structures/qmof-6d779e7.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH8C13NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.01112717
5
+ _cell_length_b 11.00679064
6
+ _cell_length_c 14.03396903
7
+ _cell_angle_alpha 89.21273298
8
+ _cell_angle_beta 89.89496965
9
+ _cell_angle_gamma 77.65173981
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH8C13NO4
12
+ _chemical_formula_sum 'Zn4 H32 C52 N4 O16'
13
+ _cell_volume 1661.37099271
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 0.73009900 0.83548571 0.79980389 1 1.294003 0 0.665355 0.824103 0 2.414643 0
35
+ Zn Zn1 1 0.72682828 0.84144312 0.59468347 1 1.296116 0 0.672874 0.829463 0 2.391632 0
36
+ Zn Zn2 1 0.26989929 0.16451346 0.20019467 1 1.294004 0 0.665377 0.824192 0 2.414563 0
37
+ Zn Zn3 1 0.27317350 0.15855227 0.40531725 1 1.296263 0 0.67291 0.82953 0 2.391505 0
38
+ H H4 1 0.64310131 0.25675943 0.56005423 1 0.107899 0 0.1041 0.106756 0 1.026044 0
39
+ H H5 1 0.66469333 0.47849986 0.56266326 1 0.090992 0 0.10803 0.115636 0 0.989868 0
40
+ H H6 1 0.81517072 0.42327117 0.84551956 1 0.064188 0 0.098966 0.100112 0 1.010845 0
41
+ H H7 1 0.79563039 0.19940986 0.84258666 1 0.092928 0 0.101581 0.107045 0 1.002743 0
42
+ H H8 1 0.32972656 0.88961204 0.54602447 1 0.082598 0 0.101491 0.106024 0 1.049771 0
43
+ H H9 1 0.10644756 0.87839294 0.54415275 1 0.093705 0 0.105565 0.111135 0 1.001573 0
44
+ H H10 1 0.12337750 0.79031073 0.84350283 1 0.093 0 0.101011 0.1057 0 1.006638 0
45
+ H H11 1 0.35026051 0.79764535 0.84508790 1 0.075456 0 0.102745 0.106598 0 1.000992 0
46
+ H H12 1 0.92376144 0.79763864 0.44721174 1 0.148625 0 0.127899 0.105502 0 0.988372 0
47
+ H H13 1 0.93939530 0.79349149 0.26922446 1 0.101496 0 0.112063 0.118222 0 1.005571 0
48
+ H H14 1 0.53735101 0.86751528 0.26051926 1 0.105286 0 0.112927 0.125745 0 1.0096 0
49
+ H H15 1 0.53894345 0.86764820 0.43849626 1 0.135259 0 0.125301 0.105136 0 1.002044 0
50
+ H H16 1 0.89028189 0.67100872 0.12906751 1 0.079504 0 0.115568 0.123757 0 0.989249 0
51
+ H H17 1 0.87858854 0.68022303 0.95010056 1 0.118504 0 0.127944 0.101679 0 0.971786 0
52
+ H H18 1 0.59969322 0.99759455 0.95307504 1 0.096951 0 0.122303 0.092501 0 1.002353 0
53
+ H H19 1 0.59187287 0.99826058 0.13205521 1 0.146191 0 0.110761 0.124326 0 1.044418 0
54
+ H H20 1 0.35689604 0.74324904 0.43994139 1 0.107846 0 0.104099 0.106712 0 1.026042 0
55
+ H H21 1 0.33531302 0.52150471 0.43733947 1 0.090951 0 0.108024 0.115684 0 0.989804 0
56
+ H H22 1 0.18483655 0.57671485 0.15448336 1 0.064321 0 0.098968 0.100111 0 1.010859 0
57
+ H H23 1 0.20436315 0.80058107 0.15740988 1 0.092928 0 0.101564 0.107008 0 1.002791 0
58
+ H H24 1 0.67027229 0.11039361 0.45397545 1 0.082616 0 0.101469 0.106023 0 1.049818 0
59
+ H H25 1 0.89354892 0.12162016 0.45584711 1 0.093796 0 0.105598 0.111156 0 1.001589 0
60
+ H H26 1 0.87662152 0.20969398 0.15649638 1 0.093005 0 0.101 0.105688 0 1.006609 0
61
+ H H27 1 0.64973924 0.20235565 0.15490993 1 0.075329 0 0.102756 0.106627 0 1.000964 0
62
+ H H28 1 0.07623252 0.20235967 0.55279114 1 0.148691 0 0.127925 0.105555 0 0.988378 0
63
+ H H29 1 0.06060121 0.20650770 0.73077839 1 0.101498 0 0.112083 0.118258 0 1.005505 0
64
+ H H30 1 0.46264566 0.13248763 0.73948070 1 0.105345 0 0.112936 0.125738 0 1.00962 0
65
+ H H31 1 0.46105157 0.13234917 0.56150306 1 0.135312 0 0.12525 0.105055 0 1.002027 0
66
+ H H32 1 0.10971315 0.32898401 0.87093329 1 0.079502 0 0.115596 0.123816 0 0.989168 0
67
+ H H33 1 0.12141049 0.31977242 0.04989875 1 0.118538 0 0.127959 0.101737 0 0.971748 0
68
+ H H34 1 0.40031237 0.00240913 0.04692414 1 0.096955 0 0.1223 0.092489 0 1.002372 0
69
+ H H35 1 0.40813108 0.00174219 0.86794399 1 0.146878 0 0.110751 0.124357 0 1.044385 0
70
+ C C36 1 0.70722477 0.08133980 0.69988121 1 1.542431 0 0.210264 0.577373 0 4.196315 0
71
+ C C37 1 0.71832966 0.21475216 0.70122534 1 -0.080773 0 -0.019808 -0.033257 0 3.974321 0
72
+ C C38 1 0.68146990 0.29322243 0.62223210 1 -0.062315 0 -0.086411 -0.099118 0 3.975952 0
73
+ C C39 1 0.69352941 0.41648003 0.62345453 1 -0.046932 0 -0.081484 -0.089473 0 3.962456 0
74
+ C C40 1 0.74205436 0.46334376 0.70399092 1 -0.000478 0 -0.01341 -0.018936 0 3.95667 0
75
+ C C41 1 0.77894825 0.38498657 0.78309036 1 -0.050254 0 -0.090158 -0.106398 0 4.006078 0
76
+ C C42 1 0.76748824 0.26152401 0.78172978 1 -0.002897 0 -0.091912 -0.10771 0 4.000235 0
77
+ C C43 1 0.74938494 0.59776624 0.70629354 1 1.585039 0 0.21143 0.589436 0 4.179982 0
78
+ C C44 1 0.48819167 0.85002679 0.69558098 1 1.551361 0 0.213979 0.581839 0 4.184141 0
79
+ C C45 1 0.35367970 0.84389066 0.69568739 1 -0.050387 0 -0.019948 -0.03665 0 3.975125 0
80
+ C C46 1 0.28507470 0.86611897 0.61087901 1 0.0007 0 -0.087446 -0.101073 0 3.97927 0
81
+ C C47 1 0.16022761 0.86035514 0.60982892 1 -0.021706 0 -0.082821 -0.090742 0 3.965937 0
82
+ C C48 1 0.10205764 0.83271375 0.69383922 1 -0.098305 0 -0.016793 -0.028379 0 3.966227 0
83
+ C C49 1 0.17053395 0.81091897 0.77886425 1 -0.043851 0 -0.089806 -0.101911 0 3.98917 0
84
+ C C50 1 0.29564797 0.81593420 0.77980256 1 -0.003821 0 -0.089017 -0.100263 0 3.993672 0
85
+ C C51 1 0.96699805 0.82861106 0.69370768 1 1.58278 0 0.214178 0.590017 0 4.176627 0
86
+ C C52 1 0.84109447 0.81115913 0.40238385 1 0.510071 0 0.062034 0.110741 0 3.907657 0
87
+ C C53 1 0.84861003 0.80855160 0.30359555 1 -0.068993 0 -0.072757 -0.164309 0 3.931059 0
88
+ C C54 1 0.73856128 0.83025774 0.25007002 1 -0.050416 0 0.018365 0.105704 0 3.97975 0
89
+ C C55 1 0.62516680 0.85100471 0.29908071 1 -0.061185 0 -0.07373 -0.161883 0 3.914839 0
90
+ C C56 1 0.62528510 0.85079338 0.39799329 1 0.54238 0 0.060676 0.111505 0 3.894161 0
91
+ C C57 1 0.74028645 0.83322490 0.14502833 1 0.033502 0 0.021289 0.119385 0 3.968909 0
92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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110
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111
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112
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113
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114
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118
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120
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121
+ C C87 1 0.34328155 0.07431199 0.90554795 1 0.012388 0 -0.076713 -0.175425 0 3.922015 0
122
+ N N88 1 0.73143908 0.83217446 0.44879501 1 -1.241547 0 -0.319675 -0.209126 0 3.516123 0
123
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124
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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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132
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133
+ O O99 1 0.91644923 0.81963303 0.77438655 1 -1.169164 0 -0.319168 -0.551377 0 2.340938 0
134
+ O O100 1 0.30194253 0.96672948 0.38116615 1 -1.168242 0 -0.310968 -0.542205 0 2.323441 0
135
+ O O101 1 0.29193988 0.97397050 0.21953056 1 -1.176242 0 -0.32243 -0.561837 0 2.337797 0
136
+ O O102 1 0.25119355 0.34613977 0.37355692 1 -1.165257 0 -0.317364 -0.549538 0 2.324544 0
137
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139
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141
+ O O107 1 0.08354719 0.18036619 0.22560704 1 -1.169302 0 -0.319099 -0.551356 0 2.34107 0
qmof_database/relaxed_structures/qmof-6f631c0.cif ADDED
@@ -0,0 +1,357 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoPH28C39N5O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.62206803
5
+ _cell_length_b 18.71710332
6
+ _cell_length_c 23.76079885
7
+ _cell_angle_alpha 90.00013778
8
+ _cell_angle_beta 90.00021675
9
+ _cell_angle_gamma 89.99998391
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoPH28C39N5O7
12
+ _chemical_formula_sum 'Co4 P4 H112 C156 N20 O28'
13
+ _cell_volume 3834.52099880
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
+ Co Co0 1 0.70165348 0.47954797 0.34129081 1 1.279143 2.588466 0.654833 0.805019 2.835682 2.434492 2.569
35
+ Co Co1 1 0.29834803 0.97954893 0.65871004 1 1.279232 2.588462 0.65485 0.805063 2.83568 2.434445 2.569
36
+ Co Co2 1 0.79834635 0.47954820 0.84129132 1 1.279238 2.588471 0.654864 0.805126 2.835688 2.434354 2.569
37
+ Co Co3 1 0.20165168 0.97954817 0.15870911 1 1.279274 2.588463 0.65485 0.80509 2.83568 2.434376 2.569
38
+ P P4 1 0.47391954 0.13399491 0.59842604 1 2.717932 0.007015 0.261736 0.834518 0.006638 4.812532 0.009
39
+ P P5 1 0.52608334 0.63399398 0.40157248 1 2.718048 0.007014 0.261792 0.834595 0.006637 4.812472 0.009
40
+ P P6 1 0.02607774 0.13399364 0.09842613 1 2.71787 0.007015 0.261751 0.834546 0.006637 4.812655 0.009
41
+ P P7 1 0.97392514 0.63399312 0.90157323 1 2.717698 0.007015 0.261827 0.834595 0.006637 4.812618 0.009
42
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43
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44
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45
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46
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47
+ H H13 1 0.73992732 0.94328997 0.58415474 1 0.116064 0.000746 0.107299 0.121298 0.00036 1.021722 0.0
48
+ H H14 1 0.23992387 0.44328846 0.91584437 1 0.116002 0.000746 0.107321 0.121358 0.00036 1.021689 0.0
49
+ H H15 1 0.76007534 0.94328867 0.08415473 1 0.116009 0.000745 0.107342 0.121413 0.00036 1.021649 0.0
50
+ H H16 1 0.91674676 0.49900213 0.54058646 1 0.132142 0.000589 0.107795 0.113003 0.000299 1.031429 0.0
51
+ H H17 1 0.08325705 0.99900517 0.45941611 1 0.13246 0.000589 0.107815 0.11306 0.000299 1.031416 0.0
52
+ H H18 1 0.58325340 0.49900032 0.04058495 1 0.132222 0.000589 0.107826 0.11306 0.000299 1.031413 0.0
53
+ H H19 1 0.41674230 0.99900057 0.95941510 1 0.13239 0.000589 0.107823 0.113055 0.000299 1.031425 0.0
54
+ H H20 1 0.72240667 0.50670781 0.46230361 1 0.119468 0.001478 0.114629 0.086847 0.000385 1.023878 0.001
55
+ H H21 1 0.27759514 0.00671018 0.53769971 1 0.119449 0.001479 0.114643 0.086889 0.000385 1.023867 0.001
56
+ H H22 1 0.77759209 0.50670750 0.96230157 1 0.11951 0.001479 0.114641 0.08685 0.000385 1.023829 0.001
57
+ H H23 1 0.22240739 0.00670674 0.03769881 1 0.119511 0.001479 0.114654 0.086877 0.000385 1.023823 0.001
58
+ H H24 1 0.41739877 0.43012763 0.48389772 1 0.111157 0.000201 0.106656 0.12323 9.9e-05 1.035132 0.0
59
+ H H25 1 0.58260277 0.93012598 0.51610346 1 0.14571 0.000208 0.106658 0.123232 9.9e-05 1.035093 0.0
60
+ H H26 1 0.08260235 0.43012308 0.98389626 1 0.145709 0.000208 0.106684 0.123289 9.9e-05 1.035154 0.0
61
+ H H27 1 0.91739687 0.93012145 0.01610366 1 0.145756 0.000208 0.106674 0.123303 9.9e-05 1.035107 0.0
62
+ H H28 1 0.45067364 0.41841135 0.66489418 1 0.082502 0.000145 0.105676 0.111881 9.3e-05 1.046452 0.0
63
+ H H29 1 0.54932559 0.91841182 0.33510740 1 0.082195 0.000145 0.105678 0.111919 9.3e-05 1.046317 0.0
64
+ H H30 1 0.04932416 0.41840794 0.16489177 1 0.081996 0.000145 0.105696 0.11194 9.3e-05 1.046291 0.0
65
+ H H31 1 0.95067274 0.91841149 0.83510686 1 0.082106 0.000145 0.105689 0.111912 9.3e-05 1.046349 0.0
66
+ H H32 1 0.27163458 0.38425180 0.73077691 1 0.095084 0.000702 0.112237 0.122475 0.000344 0.99057 0.0
67
+ H H33 1 0.72836815 0.88425044 0.26922503 1 0.095131 0.000702 0.112225 0.122454 0.000344 0.990501 0.0
68
+ H H34 1 0.22835929 0.38425371 0.23077769 1 0.09513 0.000702 0.112244 0.122457 0.000344 0.990656 0.0
69
+ H H35 1 0.77163300 0.88425280 0.76922466 1 0.095109 0.000702 0.11221 0.122402 0.000344 0.990603 0.0
70
+ H H36 1 0.10140903 0.39904536 0.81425716 1 0.13996 0.001154 0.117624 0.087073 0.000168 1.014718 0.001
71
+ H H37 1 0.89859369 0.89904319 0.18574480 1 0.14013 0.001153 0.117609 0.087052 0.000168 1.014749 0.001
72
+ H H38 1 0.39858570 0.39904618 0.31425945 1 0.139944 0.001154 0.117624 0.087067 0.000169 1.014646 0.001
73
+ H H39 1 0.60140890 0.89904504 0.68574378 1 0.139989 0.001154 0.117611 0.087088 0.000169 1.014638 0.001
74
+ H H40 1 0.86883121 0.56884604 0.74114835 1 0.118744 0.001147 0.120021 0.089519 0.000179 1.009661 0.001
75
+ H H41 1 0.13116244 0.06884972 0.25885088 1 0.118667 0.001147 0.120026 0.089593 0.00018 1.009605 0.001
76
+ H H42 1 0.63116520 0.56884690 0.24114732 1 0.118781 0.001146 0.120046 0.089551 0.000179 1.009622 0.001
77
+ H H43 1 0.36883192 0.06884619 0.75885107 1 0.118756 0.001147 0.120035 0.089525 0.00018 1.009654 0.001
78
+ H H44 1 0.01915524 0.55626496 0.65199251 1 0.099874 0.000675 0.112893 0.118553 0.000325 1.004994 0.0
79
+ H H45 1 0.98084537 0.05626719 0.34800797 1 0.099819 0.000675 0.112897 0.118559 0.000325 1.005013 0.0
80
+ H H46 1 0.48084466 0.55626363 0.15199027 1 0.099884 0.000675 0.1129 0.118541 0.000325 1.004949 0.0
81
+ H H47 1 0.51914668 0.05626531 0.84800894 1 0.099836 0.000675 0.112894 0.118574 0.000325 1.004993 0.0
82
+ H H48 1 0.59470082 0.34901091 0.48739008 1 0.097714 7.9e-05 0.098769 0.098406 3.8e-05 1.060125 0.0
83
+ H H49 1 0.40530076 0.84901034 0.51261179 1 0.097619 7.9e-05 0.098819 0.098461 3.8e-05 1.060128 0.0
84
+ H H50 1 0.90529597 0.34900631 0.98738610 1 0.097698 7.9e-05 0.09882 0.098396 3.8e-05 1.060105 0.0
85
+ H H51 1 0.09470678 0.84900532 0.01260987 1 0.097802 7.9e-05 0.098761 0.09835 3.8e-05 1.060113 0.0
86
+ H H52 1 0.85249282 0.29371601 0.48689232 1 0.050697 -5e-06 0.100707 0.101742 -2.2e-05 1.017479 0.0
87
+ H H53 1 0.14750764 0.79371708 0.51310986 1 0.050785 -5e-06 0.100732 0.101835 -2.2e-05 1.017528 0.0
88
+ H H54 1 0.64750516 0.29371465 0.98688842 1 0.050659 -5e-06 0.100718 0.101765 -2.2e-05 1.017649 0.0
89
+ H H55 1 0.35249762 0.79371363 0.01310830 1 0.051162 -5e-06 0.100683 0.101651 -2.2e-05 1.017572 0.0
90
+ H H56 1 0.93326664 0.37112728 0.65513006 1 0.083518 -4e-05 0.099041 0.097885 -6.7e-05 1.025619 0.0
91
+ H H57 1 0.06672798 0.87112731 0.34487311 1 0.083347 -4e-05 0.09907 0.097963 -6.7e-05 1.025521 0.0
92
+ H H58 1 0.56673016 0.37112494 0.15512557 1 0.083401 -4e-05 0.099074 0.098003 -6.7e-05 1.025493 0.0
93
+ H H59 1 0.43326910 0.87112377 0.84487128 1 0.083473 -4e-05 0.099045 0.097917 -6.7e-05 1.025571 0.0
94
+ H H60 1 0.68307605 0.43330198 0.65359338 1 0.110067 5.3e-05 0.097843 0.098205 7e-06 1.044161 0.0
95
+ H H61 1 0.31691968 0.93330037 0.34640780 1 0.110169 5.3e-05 0.097852 0.098241 7e-06 1.044193 0.0
96
+ H H62 1 0.81692417 0.43329693 0.15359135 1 0.110251 5.3e-05 0.097798 0.098209 8e-06 1.044147 0.0
97
+ H H63 1 0.18307853 0.93329741 0.84640689 1 0.1102 5.3e-05 0.097803 0.098236 7e-06 1.044142 0.0
98
+ H H64 1 0.14779649 0.31171031 0.49488359 1 0.090728 -2.2e-05 0.101542 0.104035 -3.8e-05 1.009502 0.0
99
+ H H65 1 0.85219584 0.81170965 0.50511821 1 0.090678 -2.2e-05 0.101565 0.104095 -3.8e-05 1.009481 0.0
100
+ H H66 1 0.35218510 0.31171319 0.99488165 1 0.090701 -2.2e-05 0.101557 0.104138 -3.8e-05 1.009325 0.0
101
+ H H67 1 0.64781072 0.81171157 0.00511678 1 0.090773 -2.2e-05 0.10152 0.10407 -3.8e-05 1.009428 0.0
102
+ H H68 1 0.38186454 0.23677350 0.50529494 1 0.06454 1.2e-05 0.102948 0.105198 9e-06 1.02263 0.0
103
+ H H69 1 0.61812900 0.73677177 0.49470461 1 0.064493 1.2e-05 0.102928 0.105128 9e-06 1.022629 0.0
104
+ H H70 1 0.11811895 0.23677382 0.00529390 1 0.06445 1.2e-05 0.102936 0.105152 9e-06 1.022695 0.0
105
+ H H71 1 0.88187691 0.73677252 0.99470692 1 0.064393 1.2e-05 0.102922 0.105131 9e-06 1.022665 0.0
106
+ H H72 1 0.21733064 0.16615439 0.66809653 1 0.132036 1e-05 0.106799 0.116349 -8.5e-05 1.023936 0.0
107
+ H H73 1 0.78267802 0.66615375 0.33190331 1 0.132075 1e-05 0.106797 0.116361 -8.5e-05 1.023921 0.0
108
+ H H74 1 0.28266967 0.16615522 0.16809529 1 0.132131 1e-05 0.106798 0.116344 -8.5e-05 1.023847 0.0
109
+ H H75 1 0.71733551 0.66615185 0.83190539 1 0.132033 1e-05 0.106827 0.11642 -8.5e-05 1.023886 0.0
110
+ H H76 1 0.98975314 0.24455000 0.65871950 1 0.084285 4e-06 0.101123 0.103733 8e-06 1.028714 0.0
111
+ H H77 1 0.01024967 0.74455216 0.34128427 1 0.084316 4e-06 0.10114 0.103743 8e-06 1.028752 0.0
112
+ H H78 1 0.51024377 0.24455354 0.15871494 1 0.084419 4e-06 0.101158 0.10375 8e-06 1.028666 0.0
113
+ H H79 1 0.48975905 0.74454969 0.84128210 1 0.084403 4e-06 0.101157 0.103759 8e-06 1.02865 0.0
114
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qmof_database/relaxed_structures/qmof-798695d.cif ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH5(C2N)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.23961099
5
+ _cell_length_b 11.98474630
6
+ _cell_length_c 19.56570865
7
+ _cell_angle_alpha 89.99930867
8
+ _cell_angle_beta 90.00054229
9
+ _cell_angle_gamma 103.20501570
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH5(C2N)2
12
+ _chemical_formula_sum 'Ag16 H80 C64 N32'
13
+ _cell_volume 2565.88946007
14
+ _cell_formula_units_Z 16
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Ag Ag0 1 0.63722800 0.65851679 0.04989115 1 0.457985 0 0.453196 0.26213 0 2.065937 0
35
+ Ag Ag1 1 0.76542893 0.24516201 0.18422194 1 0.46843 0 0.449641 0.272762 0 2.113391 0
36
+ Ag Ag2 1 0.86541299 0.83260545 0.03564528 1 0.457908 0 0.454492 0.256493 0 2.085154 0
37
+ Ag Ag3 1 0.48909443 0.75496863 0.76102486 1 0.467987 0 0.45423 0.263432 0 2.153548 0
38
+ Ag Ag4 1 0.86276776 0.34148087 0.54988200 1 0.457563 0 0.453151 0.262059 0 2.065727 0
39
+ Ag Ag5 1 0.73457308 0.75482656 0.68421615 1 0.468407 0 0.449679 0.272779 0 2.113302 0
40
+ Ag Ag6 1 0.63458829 0.16737534 0.53564539 1 0.457871 0 0.454485 0.256517 0 2.084875 0
41
+ Ag Ag7 1 0.01091327 0.24502936 0.26101751 1 0.467985 0 0.454253 0.263323 0 2.153574 0
42
+ Ag Ag8 1 0.36277448 0.34148887 0.95011403 1 0.457894 0 0.453245 0.262182 0 2.065947 0
43
+ Ag Ag9 1 0.23457156 0.75484278 0.81578426 1 0.468754 0 0.449673 0.272793 0 2.113381 0
44
+ Ag Ag10 1 0.13458395 0.16738819 0.96435735 1 0.458014 0 0.454469 0.256504 0 2.084978 0
45
+ Ag Ag11 1 0.51091772 0.24502165 0.23897776 1 0.467875 0 0.454316 0.263377 0 2.153723 0
46
+ Ag Ag12 1 0.13722596 0.65851790 0.45011654 1 0.457805 0 0.453235 0.262232 0 2.065948 0
47
+ Ag Ag13 1 0.26543242 0.24517311 0.31577881 1 0.4685 0 0.449658 0.272801 0 2.113302 0
48
+ Ag Ag14 1 0.36541393 0.83261062 0.46435519 1 0.457993 0 0.454459 0.256515 0 2.084937 0
49
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+ N N178 1 0.22050560 0.92448970 0.82867859 1 -1.176704 0 -0.402624 -0.311756 0 3.637064 0
213
+ N N179 1 0.17429481 0.07200478 0.88366613 1 -1.214323 0 -0.410836 -0.307548 0 3.68198 0
214
+ N N180 1 0.59260892 0.25061404 0.44985558 1 -1.198484 0 -0.407557 -0.305934 0 3.677568 0
215
+ N N181 1 0.55883334 0.28345027 0.34035512 1 -1.199465 0 -0.407583 -0.314693 0 3.653881 0
216
+ N N182 1 0.46214748 0.21246594 0.13705096 1 -1.189359 0 -0.403465 -0.3119 0 3.651042 0
217
+ N N183 1 0.42128351 0.25448264 0.02984476 1 -1.175778 0 -0.40893 -0.31413 0 3.676287 0
218
+ N N184 1 0.19326739 0.56188782 0.37456037 1 -1.218631 0 -0.407002 -0.304053 0 3.667253 0
219
+ N N185 1 0.24916423 0.41499795 0.32396388 1 -1.183078 0 -0.405941 -0.315451 0 3.637959 0
220
+ N N186 1 0.27947649 0.07551561 0.32867858 1 -1.177087 0 -0.402708 -0.311848 0 3.637153 0
221
+ N N187 1 0.32569974 0.92800051 0.38365946 1 -1.214128 0 -0.410802 -0.307514 0 3.681837 0
222
+ N N188 1 0.90738363 0.74936147 0.94985690 1 -1.198112 0 -0.407489 -0.305898 0 3.677722 0
223
+ N N189 1 0.94115676 0.71653735 0.84036300 1 -1.199806 0 -0.407404 -0.31457 0 3.653941 0
224
+ N N190 1 0.03788041 0.78753935 0.63705815 1 -1.190435 0 -0.403489 -0.311984 0 3.650653 0
225
+ N N191 1 0.07873593 0.74553555 0.52984329 1 -1.175853 0 -0.408967 -0.314278 0 3.675686 0
qmof_database/relaxed_structures/qmof-7a5b1ce.cif ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SmH23C40O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.13632325
5
+ _cell_length_b 12.08710847
6
+ _cell_length_c 13.19102969
7
+ _cell_angle_alpha 67.94445457
8
+ _cell_angle_beta 88.43390770
9
+ _cell_angle_gamma 76.99819994
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SmH23C40O11
12
+ _chemical_formula_sum 'Sm2 H46 C80 O22'
13
+ _cell_volume 1743.94620139
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
+ Sm Sm0 1 0.60038466 0.30636145 0.40723090 1 0 2.258088 0 1.70072 0 0 2.111276 0 2.17353 0 0 2.214533 0 2.019789 0 0 1.503389 2.077122 0 2.208746 0
49
+ Sm Sm1 1 0.39961624 0.69363877 0.59276957 1 0 2.258086 0 1.700739 0 0 2.111279 0 2.173543 0 0 2.21453 0 2.019809 0 0 1.503413 2.077137 0 2.208777 0
50
+ H H2 1 0.61580613 0.34563366 0.05354995 1 0 0.120361 0 0.963972 0 0 0.127807 0 1.028009 0 0 0.132413 0 1.02518 0 0 0.106287 0.124555 0 1.030013 0
51
+ H H3 1 0.38419292 0.65436748 0.94644873 1 0 0.12036 0 0.963964 0 0 0.127814 0 1.028001 0 0 0.132414 0 1.025178 0 0 0.106276 0.124567 0 1.029982 0
52
+ H H4 1 0.48651145 0.29789956 0.93826848 1 0 0.092174 0 0.96428 0 0 0.101799 0 1.02785 0 0 0.103777 0 1.027374 0 0 0.103562 0.100352 0 1.028126 0
53
+ H H5 1 0.51348818 0.70209884 0.06173189 1 0 0.092336 0 0.964206 0 0 0.10194 0 1.027786 0 0 0.103921 0 1.027305 0 0 0.103619 0.100494 0 1.028071 0
54
+ H H6 1 0.33650330 0.42439231 0.24504206 1 0 0.144007 0 0.945774 0 0 0.152883 0 1.006548 0 0 0.157822 0 1.004137 0 0 0.114502 0.149287 0 1.00865 0
55
+ H H7 1 0.66349577 0.57560884 0.75495890 1 0 0.143975 0 0.945825 0 0 0.152852 0 1.006595 0 0 0.15779 0 1.004184 0 0 0.114489 0.149261 0 1.008697 0
56
+ H H8 1 0.98078254 0.39186189 0.18487282 1 0 0.160439 0 0.932088 0 0 0.168759 0 0.989931 0 0 0.17411 0 0.986644 0 0 0.118348 0.164941 0 0.992445 0
57
+ H H9 1 0.01921708 0.60813650 0.81512680 1 0 0.160411 0 0.93209 0 0 0.168728 0 0.989953 0 0 0.174081 0 0.986664 0 0 0.11833 0.16491 0 0.992458 0
58
+ H H10 1 0.88664833 0.29596522 0.92036055 1 0 0.112676 0 0.965404 0 0 0.124004 0 1.02323 0 0 0.126881 0 1.023308 0 0 0.103624 0.121917 0 1.023396 0
59
+ H H11 1 0.11335027 0.70403410 0.07963878 1 0 0.112657 0 0.965413 0 0 0.124001 0 1.023224 0 0 0.126869 0 1.023312 0 0 0.103631 0.12193 0 1.023374 0
60
+ H H12 1 0.08552284 0.27310475 0.86501922 1 0 0.099169 0 0.935796 0 0 0.112811 0 0.987237 0 0 0.115194 0 0.985982 0 0 0.108127 0.111066 0 0.988129 0
61
+ H H13 1 0.91447659 0.72689456 0.13498009 1 0 0.099158 0 0.93583 0 0 0.112789 0 0.987279 0 0 0.115171 0 0.986023 0 0 0.108127 0.111046 0 0.988172 0
62
+ H H14 1 0.35001831 0.07501348 0.99413713 1 0 0.093872 0 0.960391 0 0 0.105574 0 1.019958 0 0 0.107941 0 1.020353 0 0 0.098531 0.10391 0 1.019679 0
63
+ H H15 1 0.64998258 0.92498674 0.00586182 1 0 0.093876 0 0.960381 0 0 0.105576 0 1.019949 0 0 0.10794 0 1.020352 0 0 0.098528 0.103913 0 1.019669 0
64
+ H H16 1 0.41742033 0.98661342 0.85560688 1 0 0.089531 0 0.943389 0 0 0.104207 0 0.997386 0 0 0.10682 0 0.996649 0 0 0.103076 0.102352 0 0.997946 0
65
+ H H17 1 0.58258120 0.01338771 0.14439173 1 0 0.089536 0 0.943367 0 0 0.104209 0 0.997369 0 0 0.106823 0 0.996629 0 0 0.103062 0.102341 0 0.99794 0
66
+ H H18 1 0.41203445 0.12662856 0.65702365 1 0 0.104026 0 0.959334 0 0 0.112693 0 1.022914 0 0 0.116115 0 1.021427 0 0 0.106616 0.110325 0 1.023898 0
67
+ H H19 1 0.58796562 0.87337167 0.34297608 1 0 0.104049 0 0.959339 0 0 0.112702 0 1.022928 0 0 0.116102 0 1.021468 0 0 0.106629 0.11034 0 1.02392 0
68
+ H H20 1 0.34396763 0.35110002 0.60538147 1 0 0.083991 0 0.973279 0 0 0.093894 0 1.038484 0 0 0.098142 0 1.033978 0 0 0.105115 0.090902 0 1.041562 0
69
+ H H21 1 0.65602977 0.64890114 0.39461801 1 0 0.083982 0 0.973309 0 0 0.093884 0 1.038511 0 0 0.098129 0 1.03401 0 0 0.105111 0.090894 0 1.041595 0
70
+ H H22 1 0.78405206 0.99741756 0.26220725 1 0 0.104976 0 0.959592 0 0 0.115706 0 1.020679 0 0 0.118884 0 1.02022 0 0 0.099305 0.113459 0 1.021025 0
71
+ H H23 1 0.21594967 0.00258265 0.73779243 1 0 0.104901 0 0.959705 0 0 0.115679 0 1.020712 0 0 0.118858 0 1.020254 0 0 0.099291 0.113435 0 1.02106 0
72
+ H H24 1 0.98585398 0.93385491 0.22683437 1 0 0.087327 0 0.956267 0 0 0.100873 0 1.01186 0 0 0.103392 0 1.010171 0 0 0.100368 0.099041 0 1.013055 0
73
+ H H25 1 0.01414712 0.06614438 0.77316716 1 0 0.087334 0 0.956246 0 0 0.100892 0 1.011825 0 0 0.103415 0 1.010136 0 0 0.10037 0.09906 0 1.013019 0
74
+ H H26 1 0.87661769 0.22110933 0.42217777 1 0 0.149527 0 0.946009 0 0 0.157661 0 1.008194 0 0 0.162902 0 1.005224 0 0 0.119667 0.153422 0 1.01163 0
75
+ H H27 1 0.12338359 0.77888905 0.57782331 1 0 0.149533 0 0.946005 0 0 0.157663 0 1.008194 0 0 0.162912 0 1.005217 0 0 0.119678 0.153424 0 1.01163 0
76
+ H H28 1 0.23687263 0.23505633 0.47685265 1 0 0.13425 0 0.930742 0 0 0.146453 0 0.986579 0 0 0.150828 0 0.984555 0 0 0.110581 0.14338 0 0.988001 0
77
+ H H29 1 0.76312585 0.76494757 0.52314510 1 0 0.134269 0 0.930765 0 0 0.146497 0 0.986571 0 0 0.150873 0 0.984547 0 0 0.110622 0.143422 0 0.987995 0
78
+ H H30 1 0.38896976 0.99879125 0.24400445 1 0 0.082536 0 0.974294 0 0 0.09256 0 1.040534 0 0 0.094282 0 1.040222 0 0 0.098679 0.091302 0 1.040697 0
79
+ H H31 1 0.61103134 0.00120804 0.75599784 1 0 0.082566 0 0.974358 0 0 0.092569 0 1.040615 0 0 0.09429 0 1.040304 0 0 0.098698 0.091309 0 1.040774 0
80
+ H H32 1 0.51844440 0.08102326 0.32509968 1 0 0.117867 0 0.949433 0 0 0.126465 0 1.013124 0 0 0.130723 0 1.011055 0 0 0.110179 0.12329 0 1.015121 0
81
+ H H33 1 0.48155670 0.91897604 0.67490261 1 0 0.117896 0 0.949453 0 0 0.126472 0 1.013175 0 0 0.130729 0 1.011109 0 0 0.110176 0.123295 0 1.01517 0
82
+ H H34 1 0.09784691 0.07696590 0.06890496 1 0 0.090499 0 0.990388 0 0 0.098737 0 1.057406 0 0 0.10065 0 1.058978 0 0 0.096496 0.097316 0 1.056494 0
83
+ H H35 1 0.90215298 0.92303524 0.93109598 1 0 0.090536 0 0.99034 0 0 0.098777 0 1.057359 0 0 0.100706 0 1.058913 0 0 0.096508 0.097359 0 1.056447 0
84
+ H H36 1 0.16092508 0.96069359 0.94898457 1 0 0.090125 0 0.949799 0 0 0.10288 0 1.007554 0 0 0.105252 0 1.007113 0 0 0.10361 0.1012 0 1.007894 0
85
+ H H37 1 0.83907417 0.03930664 0.05101594 1 0 0.090094 0 0.949811 0 0 0.102865 0 1.007549 0 0 0.105237 0 1.00711 0 0 0.103592 0.101189 0 1.007887 0
86
+ H H38 1 0.30137482 0.76124119 0.02208076 1 0 0.096805 0 0.971829 0 0 0.107108 0 1.032669 0 0 0.110286 0 1.030991 0 0 0.105689 0.104858 0 1.0339 0
87
+ H H39 1 0.69862360 0.23875904 0.97791977 1 0 0.096843 0 0.971825 0 0 0.107154 0 1.032645 0 0 0.110337 0 1.030968 0 0 0.105716 0.104906 0 1.03388 0
88
+ H H40 1 0.37581115 0.67485922 0.21770435 1 0 0.112267 0 0.941021 0 0 0.124629 0 0.997107 0 0 0.12818 0 0.994831 0 0 0.113391 0.122166 0 0.998549 0
89
+ H H41 1 0.62418746 0.32514009 0.78229573 1 0 0.112275 0 0.940971 0 0 0.124632 0 0.997065 0 0 0.128185 0 0.994789 0 0 0.113402 0.122173 0 0.998505 0
90
+ H H42 1 0.79855795 0.39083867 0.14054737 1 0 0.409442 0 0.871937 0 0 0.379885 0 0.949888 0 0 0.391836 0 0.936585 0 0 0.312092 0.37142 0 0.959215 0
91
+ H H43 1 0.20144167 0.60915972 0.85945224 1 0 0.409499 0 0.871858 0 0 0.379904 0 0.949847 0 0 0.391852 0 0.93655 0 0 0.312124 0.371442 0 0.959157 0
92
+ H H44 1 0.37250793 0.43502144 0.44791229 1 0 0.428172 0 0.835613 0 0 0.410003 0 0.88803 0 0 0.418697 0 0.875222 0 0 0.323637 0.403843 0 0.897297 0
93
+ H H45 1 0.62749297 0.56497878 0.55208741 1 0 0.428148 0 0.835637 0 0 0.409981 0 0.88806 0 0 0.418675 0 0.875251 0 0 0.323624 0.403823 0 0.897323 0
94
+ H H46 1 0.42370449 0.55215688 0.39846341 1 0 0.450077 0 0.849132 0 0 0.419338 0 0.911785 0 0 0.430342 0 0.8959 0 0 0.302428 0.411716 0 0.922901 0
95
+ H H47 1 0.57629642 0.44784333 0.60153705 1 0 0.450082 0 0.849125 0 0 0.419343 0 0.911779 0 0 0.430347 0 0.895895 0 0 0.302434 0.411723 0 0.922893 0
96
+ C C48 1 0.48605818 0.38487462 0.15855518 1 0 0.453389 0 3.875212 0 0 0.44617 0 4.129438 0 0 0.470027 0 4.140308 0 0 0.116417 0.430096 0 4.124052 0
97
+ C C49 1 0.51394106 0.61512561 0.84144381 1 0 0.45336 0 3.875266 0 0 0.446171 0 4.129448 0 0 0.470028 0 4.140318 0 0 0.116431 0.430098 0 4.12406 0
98
+ C C50 1 0.52646723 0.35022109 0.06836376 1 0 -0.190762 0 3.680819 0 0 -0.209709 0 3.931926 0 0 -0.220334 0 3.949705 0 0 -0.095148 -0.202874 0 3.919658 0
99
+ C C51 1 0.47353220 0.64977822 0.93163630 1 0 -0.190746 0 3.680716 0 0 -0.209714 0 3.931818 0 0 -0.220338 0 3.949602 0 0 -0.095157 -0.202867 0 3.919539 0
100
+ C C52 1 0.45559856 0.32419577 0.00620958 1 0 -0.044601 0 3.74844 0 0 -0.068202 0 4.002226 0 0 -0.062671 0 4.021489 0 0 -0.080629 -0.071215 0 3.988729 0
101
+ C C53 1 0.54440254 0.67580353 0.99379271 1 0 -0.044789 0 3.748491 0 0 -0.068375 0 4.002279 0 0 -0.062839 0 4.021526 0 0 -0.080643 -0.071398 0 3.988787 0
102
+ C C54 1 0.33859508 0.33186854 0.02727401 1 0 -0.077898 0 3.800806 0 0 -0.072645 0 4.046031 0 0 -0.085716 0 4.070575 0 0 -0.01962 -0.064731 0 4.02983 0
103
+ C C55 1 0.66140373 0.66812985 0.97272714 1 0 -0.077848 0 3.800803 0 0 -0.072562 0 4.046005 0 0 -0.085624 0 4.070546 0 0 -0.019631 -0.064642 0 4.029801 0
104
+ C C56 1 0.29912427 0.36984740 0.11511864 1 0 0.304061 0 3.74464 0 0 0.285903 0 4.009501 0 0 0.305643 0 4.020819 0 0 0.106713 0.273119 0 4.001315 0
105
+ C C57 1 0.70087517 0.63015192 0.88488066 1 0 0.304046 0 3.7446 0 0 0.285913 0 4.009431 0 0 0.305652 0 4.020748 0 0 0.106702 0.273123 0 4.001254 0
106
+ C C58 1 0.36900697 0.39746655 0.17797653 1 0 -0.346041 0 3.702508 0 0 -0.377577 0 3.962299 0 0 -0.394635 0 3.979966 0 0 -0.118788 -0.36661 0 3.950898 0
107
+ C C59 1 0.63099245 0.60253276 0.82202126 1 0 -0.346009 0 3.702477 0 0 -0.377565 0 3.962263 0 0 -0.394623 0 3.979928 0 0 -0.118812 -0.366604 0 3.950873 0
108
+ C C60 1 0.26204925 0.30788230 0.96513582 1 0 0.113692 0 3.662593 0 0 0.107796 0 3.909278 0 0 0.124274 0 3.921599 0 0 0.043772 0.097012 0 3.900835 0
109
+ C C61 1 0.73795038 0.69211609 0.03486531 1 0 0.113746 0 3.662479 0 0 0.107781 0 3.909276 0 0 0.124254 0 3.921603 0 0 0.043766 0.097005 0 3.900823 0
110
+ C C62 1 0.14754987 0.31727455 0.99374154 1 0 -0.08578 0 3.81845 0 0 -0.083516 0 4.070569 0 0 -0.096248 0 4.095844 0 0 -0.024288 -0.07568 0 4.053971 0
111
+ C C63 1 0.85244976 0.68272384 0.00625883 1 0 -0.085795 0 3.818481 0 0 -0.083557 0 4.070676 0 0 -0.096294 0 4.09596 0 0 -0.024293 -0.075733 0 4.054089 0
112
+ C C64 1 0.11355600 0.35219177 0.08337476 1 0 0.291886 0 3.750968 0 0 0.273376 0 4.020092 0 0 0.290116 0 4.033637 0 0 0.103697 0.262343 0 4.01082 0
113
+ C C65 1 0.88644281 0.64780663 0.91662639 1 0 0.291866 0 3.751026 0 0 0.27338 0 4.020168 0 0 0.290123 0 4.033712 0 0 0.103685 0.262358 0 4.010883 0
114
+ C C66 1 0.00341597 0.36361794 0.11640790 1 0 -0.327776 0 3.701213 0 0 -0.363137 0 3.969557 0 0 -0.37592 0 3.986427 0 0 -0.116905 -0.354761 0 3.958282 0
115
+ C C67 1 0.99658366 0.63638046 0.88359172 1 0 -0.327718 0 3.701191 0 0 -0.363062 0 3.969583 0 0 -0.375841 0 3.986445 0 0 -0.116886 -0.354686 0 3.958292 0
116
+ C C68 1 0.92140957 0.34248765 0.05753058 1 0 0.39767 0 3.794668 0 0 0.387519 0 4.058171 0 0 0.405924 0 4.070019 0 0 0.103026 0.375171 0 4.04981 0
117
+ C C69 1 0.07858942 0.65750983 0.94246937 1 0 0.397758 0 3.794541 0 0 0.387497 0 4.058198 0 0 0.405901 0 4.070046 0 0 0.103022 0.375148 0 4.049839 0
118
+ C C70 1 0.95213597 0.30974343 0.96596705 1 0 -0.196825 0 3.71975 0 0 -0.218707 0 3.972523 0 0 -0.227818 0 3.991093 0 0 -0.102752 -0.212949 0 3.960204 0
119
+ C C71 1 0.04786550 0.69025403 0.03403358 1 0 -0.196772 0 3.719656 0 0 -0.218641 0 3.972466 0 0 -0.227745 0 3.991042 0 0 -0.102725 -0.212895 0 3.960142 0
120
+ C C72 1 0.06212441 0.29748213 0.93559244 1 0 -0.046973 0 3.759319 0 0 -0.06758 0 4.012123 0 0 -0.061974 0 4.02947 0 0 -0.078608 -0.07088 0 4.00029 0
121
+ C C73 1 0.93787439 0.70251627 0.06440720 1 0 -0.046962 0 3.759319 0 0 -0.067527 0 4.012115 0 0 -0.061919 0 4.029463 0 0 -0.078595 -0.070833 0 4.000301 0
122
+ C C74 1 0.30303530 0.26170065 0.87755312 1 0 0.034588 0 3.751118 0 0 0.046409 0 3.982369 0 0 0.044892 0 4.004543 0 0 0.000935 0.047524 0 3.967201 0
123
+ C C75 1 0.69696477 0.73829957 0.12244585 1 0 0.034507 0 3.751101 0 0 0.04636 0 3.982364 0 0 0.044844 0 4.004538 0 0 0.000927 0.047471 0 3.967196 0
124
+ C C76 1 0.34671510 0.13515675 0.90810946 1 0 -0.123405 0 3.751419 0 0 -0.143429 0 3.999174 0 0 -0.147197 0 4.021843 0 0 -0.091913 -0.140776 0 3.983657 0
125
+ C C77 1 0.65328598 0.86484255 0.09188980 1 0 -0.123355 0 3.751374 0 0 -0.143378 0 3.999117 0 0 -0.147148 0 4.021788 0 0 -0.091881 -0.140721 0 3.983591 0
126
+ C C78 1 0.38510883 0.08563799 0.82986099 1 0 -0.061408 0 3.772294 0 0 -0.074505 0 4.021305 0 0 -0.075178 0 4.041389 0 0 -0.087919 -0.073837 0 4.007407 0
127
+ C C79 1 0.61489105 0.91436315 0.17013843 1 0 -0.061439 0 3.772218 0 0 -0.074539 0 4.021223 0 0 -0.07521 0 4.041301 0 0 -0.087904 -0.07385 0 4.007319 0
128
+ C C80 1 0.38218057 0.16266857 0.71969077 1 0 -0.072623 0 3.752996 0 0 -0.089895 0 4.009954 0 0 -0.091777 0 4.029162 0 0 -0.087126 -0.088545 0 3.99654 0
129
+ C C81 1 0.61781848 0.83733257 0.28030867 1 0 -0.072622 0 3.752894 0 0 -0.089871 0 4.009826 0 0 -0.091734 0 4.029042 0 0 -0.087114 -0.088524 0 3.996419 0
130
+ C C82 1 0.34285798 0.28868736 0.68983302 1 0 -0.042928 0 3.738825 0 0 -0.069347 0 3.990379 0 0 -0.068519 0 4.008283 0 0 -0.077677 -0.069582 0 3.977614 0
131
+ C C83 1 0.65714127 0.71131286 0.31016597 1 0 -0.042973 0 3.738841 0 0 -0.069392 0 3.990396 0 0 -0.068562 0 4.008293 0 0 -0.077693 -0.069629 0 3.977636 0
132
+ C C84 1 0.30292942 0.33979454 0.76680522 1 0 -0.107468 0 3.708717 0 0 -0.091161 0 3.93832 0 0 -0.097876 0 3.959145 0 0 -0.012114 -0.086707 0 3.923868 0
133
+ C C85 1 0.69706881 0.66020662 0.23319425 1 0 -0.10736 0 3.708539 0 0 -0.091074 0 3.938133 0 0 -0.097786 0 3.958954 0 0 -0.01209 -0.086614 0 3.923679 0
134
+ C C86 1 0.26541022 0.47688358 0.73194879 1 0 0.703252 0 3.89204 0 0 0.654693 0 4.186503 0 0 0.68912 0 4.179373 0 0 0.224836 0.631153 0 4.192482 0
135
+ C C87 1 0.73458718 0.52311758 0.26804994 1 0 0.703188 0 3.89204 0 0 0.654671 0 4.186438 0 0 0.689096 0 4.179309 0 0 0.224813 0.631134 0 4.19242 0
136
+ C C88 1 0.38773945 0.16257655 0.40785227 1 0 0.45143 0 3.882311 0 0 0.444049 0 4.137561 0 0 0.465977 0 4.149523 0 0 0.109671 0.42943 0 4.130453 0
137
+ C C89 1 0.61226005 0.83742642 0.59214729 1 0 0.451548 0 3.88219 0 0 0.444094 0 4.137542 0 0 0.466024 0 4.149501 0 0 0.109694 0.429485 0 4.13043 0
138
+ C C90 1 0.81335806 0.11825095 0.34076788 1 0 0.461984 0 3.853796 0 0 0.451879 0 4.114912 0 0 0.476027 0 4.123827 0 0 0.112378 0.435872 0 4.110115 0
139
+ C C91 1 0.18664387 0.88174834 0.65923363 1 0 0.462047 0 3.853721 0 0 0.45186 0 4.114958 0 0 0.476009 0 4.123873 0 0 0.112394 0.435849 0 4.110165 0
140
+ C C92 1 0.84912187 0.03291108 0.28715563 1 0 -0.192535 0 3.694465 0 0 -0.210854 0 3.943313 0 0 -0.220723 0 3.96114 0 0 -0.102205 -0.204464 0 3.930766 0
141
+ C C93 1 0.15087840 0.96708823 0.71284593 1 0 -0.192541 0 3.694578 0 0 -0.210852 0 3.943408 0 0 -0.220721 0 3.961236 0 0 -0.102213 -0.204462 0 3.930863 0
142
+ C C94 1 0.96049433 0.99821458 0.26772947 1 0 -0.059022 0 3.777342 0 0 -0.081026 0 4.029037 0 0 -0.075631 0 4.048292 0 0 -0.086533 -0.083959 0 4.015629 0
143
+ C C95 1 0.03950880 0.00178287 0.73227263 1 0 -0.058992 0 3.777383 0 0 -0.081024 0 4.029077 0 0 -0.075633 0 4.048337 0 0 -0.086517 -0.083949 0 4.015671 0
144
+ C C96 1 0.04648337 0.04428534 0.29987961 1 0 -0.080623 0 3.809692 0 0 -0.075474 0 4.056779 0 0 -0.089058 0 4.083236 0 0 -0.023668 -0.067133 0 4.039019 0
145
+ C C97 1 0.95351811 0.95571212 0.70012254 1 0 -0.080578 0 3.809717 0 0 -0.075422 0 4.056746 0 0 -0.089009 0 4.083207 0 0 -0.023639 -0.067103 0 4.039008 0
146
+ C C98 1 0.01047445 0.12286253 0.35872149 1 0 0.296318 0 3.755409 0 0 0.278001 0 4.022442 0 0 0.296211 0 4.035932 0 0 0.103951 0.266367 0 4.012661 0
147
+ C C99 1 0.98952703 0.87713493 0.64128066 1 0 0.296283 0 3.755512 0 0 0.278009 0 4.022483 0 0 0.296223 0 4.035974 0 0 0.103951 0.266377 0 4.012707 0
148
+ C C100 1 0.89882970 0.16013599 0.37784538 1 0 -0.331449 0 3.668529 0 0 -0.36782 0 3.936738 0 0 -0.382709 0 3.951827 0 0 -0.114735 -0.358547 0 3.927819 0
149
+ C C101 1 0.10117140 0.83986331 0.62215615 1 0 -0.331475 0 3.66854 0 0 -0.367844 0 3.936775 0 0 -0.382742 0 3.951858 0 0 -0.11477 -0.358567 0 3.927851 0
150
+ C C102 1 0.16127680 0.01726617 0.27782722 1 0 0.101102 0 3.66713 0 0 0.09674 0 3.913173 0 0 0.112355 0 3.926544 0 0 0.037343 0.086888 0 3.903571 0
151
+ C C103 1 0.83872430 0.98273312 0.72217432 1 0 0.101074 0 3.667149 0 0 0.096716 0 3.913188 0 0 0.112331 0 3.926561 0 0 0.037333 0.086874 0 3.903581 0
152
+ C C104 1 0.23878911 0.06809848 0.31471081 1 0 -0.086826 0 3.807586 0 0 -0.082872 0 4.056753 0 0 -0.096094 0 4.082259 0 0 -0.025963 -0.074779 0 4.03975 0
153
+ C C105 1 0.76121161 0.93190265 0.68529010 1 0 -0.08677 0 3.807502 0 0 -0.082815 0 4.056682 0 0 -0.09604 0 4.082188 0 0 -0.025951 -0.07473 0 4.039671 0
154
+ C C106 1 0.19961078 0.13812977 0.38014769 1 0 0.304646 0 3.737251 0 0 0.285096 0 4.003561 0 0 0.304199 0 4.014279 0 0 0.107022 0.272678 0 3.995871 0
155
+ C C107 1 0.80038993 0.86187137 0.61985170 1 0 0.304683 0 3.737176 0 0 0.285099 0 4.003544 0 0 0.304204 0 4.014263 0 0 0.10703 0.272698 0 3.995833 0
156
+ C C108 1 0.27106901 0.18289638 0.42675728 1 0 -0.322822 0 3.675061 0 0 -0.354015 0 3.93318 0 0 -0.367677 0 3.947206 0 0 -0.118653 -0.344838 0 3.922977 0
157
+ C C109 1 0.72893049 0.81710660 0.57324152 1 0 -0.32295 0 3.675081 0 0 -0.354128 0 3.933243 0 0 -0.36779 0 3.947267 0 0 -0.118744 -0.34496 0 3.923042 0
158
+ C C110 1 0.35633771 0.04993732 0.29540225 1 0 -0.059163 0 3.774806 0 0 -0.084235 0 4.034615 0 0 -0.079584 0 4.055747 0 0 -0.085659 -0.086788 0 4.020216 0
159
+ C C111 1 0.64366403 0.95006288 0.70459971 1 0 -0.059219 0 3.774821 0 0 -0.084265 0 4.034619 0 0 -0.079611 0 4.05575 0 0 -0.085716 -0.086815 0 4.020212 0
160
+ C C112 1 0.42849441 0.09429303 0.34027342 1 0 -0.207493 0 3.704325 0 0 -0.22816 0 3.960153 0 0 -0.238815 0 3.980044 0 0 -0.096828 -0.221585 0 3.947134 0
161
+ C C113 1 0.57150631 0.90570810 0.65972749 1 0 -0.207576 0 3.70436 0 0 -0.228218 0 3.960226 0 0 -0.238873 0 3.980116 0 0 -0.096833 -0.221645 0 3.947199 0
162
+ C C114 1 0.19911590 0.94160269 0.21131890 1 0 0.047411 0 3.725643 0 0 0.05851 0 3.953824 0 0 0.058077 0 3.974408 0 0 0.006108 0.058872 0 3.939497 0
163
+ C C115 1 0.80088481 0.05839845 0.78868126 1 0 0.047346 0 3.725596 0 0 0.058427 0 3.953791 0 0 0.057993 0 3.974379 0 0 0.00606 0.058792 0 3.939459 0
164
+ C C116 1 0.15794853 0.98820967 0.10152133 1 0 -0.119522 0 3.743087 0 0 -0.139611 0 3.991749 0 0 -0.143023 0 4.012764 0 0 -0.088524 -0.137258 0 3.97748 0
165
+ C C117 1 0.84205053 0.01179147 0.89847962 1 0 -0.119543 0 3.742966 0 0 -0.139632 0 3.991626 0 0 -0.143059 0 4.012632 0 0 -0.088555 -0.137286 0 3.97737 0
166
+ C C118 1 0.19428752 0.92351872 0.03402862 1 0 -0.046914 0 3.765827 0 0 -0.063079 0 4.017608 0 0 -0.06297 0 4.037047 0 0 -0.081719 -0.062965 0 4.00426 0
167
+ C C119 1 0.80571008 0.07648152 0.96597194 1 0 -0.046852 0 3.765791 0 0 -0.063031 0 4.017591 0 0 -0.062923 0 4.037035 0 0 -0.081629 -0.062924 0 4.004256 0
168
+ C C120 1 0.27385236 0.81153345 0.07496164 1 0 -0.075695 0 3.766792 0 0 -0.089399 0 4.018597 0 0 -0.091526 0 4.037589 0 0 -0.088051 -0.087974 0 4.00565 0
169
+ C C121 1 0.72614607 0.18846678 0.92503890 1 0 -0.075749 0 3.766812 0 0 -0.089457 0 4.01863 0 0 -0.091593 0 4.037631 0 0 -0.088111 -0.088033 0 4.005692 0
170
+ C C122 1 0.31525971 0.76340517 0.18409392 1 0 -0.062373 0 3.712023 0 0 -0.087516 0 3.958685 0 0 -0.086746 0 3.976874 0 0 -0.078277 -0.08774 0 3.945861 0
171
+ C C123 1 0.68473871 0.23659507 0.81590586 1 0 -0.06235 0 3.711975 0 0 -0.087498 0 3.958643 0 0 -0.086725 0 3.976825 0 0 -0.078281 -0.087727 0 3.945826 0
172
+ C C124 1 0.27723827 0.82649361 0.25315262 1 0 -0.094207 0 3.716008 0 0 -0.076069 0 3.945239 0 0 -0.082811 0 3.965725 0 0 -0.011191 -0.071423 0 3.930892 0
173
+ C C125 1 0.72276200 0.17350570 0.74684894 1 0 -0.094212 0 3.716057 0 0 -0.076044 0 3.945256 0 0 -0.082787 0 3.965741 0 0 -0.011189 -0.071402 0 3.930905 0
174
+ C C126 1 0.31498062 0.76913395 0.37179102 1 0 0.647736 0 3.925127 0 0 0.601274 0 4.214153 0 0 0.63365 0 4.213061 0 0 0.201412 0.57849 0 4.218855 0
175
+ C C127 1 0.68502009 0.23086718 0.62820913 1 0 0.647706 0 3.925194 0 0 0.601239 0 4.214226 0 0 0.633617 0 4.213133 0 0 0.201418 0.578464 0 4.218912 0
176
+ O O128 1 0.45606223 0.20721514 0.44812233 1 0 -0.75779 0 2.010643 0 0 -0.702407 0 2.269779 0 0 -0.738276 0 2.259127 0 0 -0.460295 -0.683812 0 2.274423 0
177
+ O O129 1 0.54393663 0.79278692 0.55187680 1 0 -0.757785 0 2.01058 0 0 -0.702373 0 2.269741 0 0 -0.738237 0 2.259085 0 0 -0.460269 -0.683791 0 2.2744 0
178
+ O O130 1 0.55633535 0.40170244 0.22002476 1 0 -0.701754 0 2.018916 0 0 -0.650313 0 2.265079 0 0 -0.683552 0 2.256604 0 0 -0.430092 -0.632907 0 2.269222 0
179
+ O O131 1 0.44366409 0.59829687 0.77997606 1 0 -0.701748 0 2.018972 0 0 -0.650313 0 2.2651 0 0 -0.683549 0 2.256624 0 0 -0.43011 -0.632914 0 2.269264 0
180
+ O O132 1 0.70701889 0.15360646 0.35425446 1 0 -0.717331 0 1.988881 0 0 -0.66735 0 2.237827 0 0 -0.700671 0 2.226177 0 0 -0.428474 -0.650287 0 2.24361 0
181
+ O O133 1 0.29298200 0.84639375 0.64574524 1 0 -0.717324 0 1.988884 0 0 -0.667322 0 2.237865 0 0 -0.700642 0 2.226218 0 0 -0.428475 -0.65026 0 2.243654 0
182
+ O O134 1 0.18859530 0.37834753 0.14122077 1 0 -0.237195 0 2.396685 0 0 -0.16339 0 2.616057 0 0 -0.181906 0 2.617931 0 0 -0.10878 -0.150914 0 2.614488 0
183
+ O O135 1 0.81140452 0.62164994 0.85877991 1 0 -0.237245 0 2.396818 0 0 -0.163453 0 2.616188 0 0 -0.181971 0 2.618061 0 0 -0.108737 -0.150973 0 2.614611 0
184
+ O O136 1 0.81277918 0.35391956 0.08263278 1 0 -0.506661 0 2.092819 0 0 -0.453997 0 2.303636 0 0 -0.475407 0 2.294067 0 0 -0.329035 -0.438697 0 2.309506 0
185
+ O O137 1 0.18722147 0.64607791 0.91736788 1 0 -0.506795 0 2.092684 0 0 -0.454058 0 2.303611 0 0 -0.475464 0 2.294035 0 0 -0.329076 -0.43877 0 2.309499 0
186
+ O O138 1 0.20747028 0.51787759 0.79613370 1 0 -0.620679 0 2.028503 0 0 -0.570181 0 2.259172 0 0 -0.59658 0 2.252985 0 0 -0.292217 -0.551297 0 2.263138 0
187
+ O O139 1 0.79252731 0.48212266 0.20386458 1 0 -0.62073 0 2.028519 0 0 -0.570267 0 2.259167 0 0 -0.596669 0 2.252985 0 0 -0.292246 -0.551382 0 2.263141 0
188
+ O O140 1 0.29569600 0.54285889 0.63889688 1 0 -0.771498 0 1.986759 0 0 -0.718613 0 2.238576 0 0 -0.752574 0 2.221362 0 0 -0.433513 -0.700841 0 2.247678 0
189
+ O O141 1 0.70430121 0.45714319 0.36110078 1 0 -0.771437 0 1.986855 0 0 -0.718563 0 2.238656 0 0 -0.752524 0 2.22144 0 0 -0.433481 -0.700793 0 2.247764 0
190
+ O O142 1 0.08753370 0.16524873 0.39921151 1 0 -0.239216 0 2.373288 0 0 -0.163478 0 2.588919 0 0 -0.181658 0 2.588712 0 0 -0.113058 -0.151276 0 2.588648 0
191
+ O O143 1 0.91246721 0.83475149 0.60078971 1 0 -0.239216 0 2.373311 0 0 -0.163485 0 2.588947 0 0 -0.181668 0 2.588744 0 0 -0.113055 -0.151289 0 2.588672 0
192
+ O O144 1 0.25617435 0.80508471 0.43934874 1 0 -0.668883 0 2.021613 0 0 -0.619627 0 2.256418 0 0 -0.650771 0 2.250937 0 0 -0.358356 -0.602343 0 2.260102 0
193
+ O O145 1 0.74382655 0.19491550 0.56065096 1 0 -0.668875 0 2.021638 0 0 -0.619626 0 2.25646 0 0 -0.650769 0 2.250974 0 0 -0.358362 -0.602349 0 2.260136 0
194
+ O O146 1 0.40751899 0.68483567 0.40514952 1 0 -0.730486 0 2.02978 0 0 -0.671538 0 2.2663 0 0 -0.703298 0 2.256162 0 0 -0.371353 -0.65363 0 2.273051 0
195
+ O O147 1 0.59248090 0.31516547 0.59485066 1 0 -0.730455 0 2.029815 0 0 -0.671505 0 2.266335 0 0 -0.703265 0 2.256196 0 0 -0.371332 -0.653602 0 2.273077 0
196
+ O O148 1 0.42686499 0.46891505 0.39705379 1 0 -0.906755 0 1.831942 0 0 -0.864982 0 2.021281 0 0 -0.888568 0 1.984975 0 0 -0.623938 -0.853555 0 2.043609 0
197
+ O O149 1 0.57313489 0.53108609 0.60294563 1 0 -0.906744 0 1.831956 0 0 -0.864972 0 2.0213 0 0 -0.888562 0 1.985 0 0 -0.623937 -0.853545 0 2.043625 0
qmof_database/relaxed_structures/qmof-7d2a229.cif ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH16(C3N)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.26304461
5
+ _cell_length_b 8.26343481
6
+ _cell_length_c 10.32906126
7
+ _cell_angle_alpha 73.80913520
8
+ _cell_angle_beta 73.79612842
9
+ _cell_angle_gamma 72.32355824
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH16(C3N)4
12
+ _chemical_formula_sum 'Na2 H32 C24 N8'
13
+ _cell_volume 630.59784283
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Na Na0 1 0.11384633 0.88610408 0.24998063 1 0 0.64936 0.723902 0 0.658427 0
34
+ Na Na1 1 0.88617656 0.11391672 0.74998861 1 0 0.649345 0.723893 0 0.658437 0
35
+ H H2 1 0.67967641 0.10584601 0.28445658 1 0 0.10048 0.062766 0 1.018027 0
36
+ H H3 1 0.89413596 0.32033739 0.21549423 1 0 0.100462 0.062892 0 1.017475 0
37
+ H H4 1 0.32032054 0.89412254 0.71554756 1 0 0.100431 0.062728 0 1.017996 0
38
+ H H5 1 0.10583393 0.67959845 0.78454650 1 0 0.10043 0.062883 0 1.017573 0
39
+ H H6 1 0.43170917 0.15646688 0.18096337 1 0 0.096161 0.101437 0 1.046433 0
40
+ H H7 1 0.84352525 0.56831243 0.31902998 1 0 0.09622 0.101431 0 1.046464 0
41
+ H H8 1 0.56829147 0.84347696 0.81904547 1 0 0.096187 0.101435 0 1.046422 0
42
+ H H9 1 0.15644420 0.43167025 0.68096360 1 0 0.096215 0.101418 0 1.04638 0
43
+ H H10 1 0.76119687 0.79408518 0.92138168 1 0 0.094057 0.092337 0 1.080587 0
44
+ H H11 1 0.20588216 0.23875208 0.57861520 1 0 0.094001 0.092472 0 1.080363 0
45
+ H H12 1 0.23884634 0.20591492 0.07859345 1 0 0.09403 0.092419 0 1.080302 0
46
+ H H13 1 0.79406884 0.76128909 0.42141493 1 0 0.094008 0.092419 0 1.080235 0
47
+ H H14 1 0.99260347 0.76207985 0.03593172 1 0 0.104336 0.063585 0 1.030813 0
48
+ H H15 1 0.23795420 0.00732435 0.46402787 1 0 0.104335 0.063724 0 1.030463 0
49
+ H H16 1 0.00742601 0.23790975 0.96406432 1 0 0.104362 0.063465 0 1.030941 0
50
+ H H17 1 0.76201503 0.99268442 0.53603834 1 0 0.104369 0.063761 0 1.030402 0
51
+ H H18 1 0.46048233 0.80008483 0.31874399 1 0 0.275456 0.25649 0 1.003513 0
52
+ H H19 1 0.19997759 0.53942597 0.18124369 1 0 0.275637 0.256823 0 1.003461 0
53
+ H H20 1 0.53951693 0.19993972 0.68124711 1 0 0.275516 0.25652 0 1.003273 0
54
+ H H21 1 0.80002969 0.46058170 0.81873875 1 0 0.275612 0.256797 0 1.003421 0
55
+ H H22 1 0.33740268 0.71701955 0.46277051 1 0 0.277119 0.25116 0 1.017533 0
56
+ H H23 1 0.28302027 0.66254404 0.03720313 1 0 0.277172 0.25143 0 1.017157 0
57
+ H H24 1 0.66257981 0.28301660 0.53722175 1 0 0.277173 0.251245 0 1.017369 0
58
+ H H25 1 0.71700491 0.33743251 0.96277646 1 0 0.277142 0.251258 0 1.017253 0
59
+ H H26 1 0.35081333 0.47316555 0.39232692 1 0 0.098365 0.07092 0 1.015475 0
60
+ H H27 1 0.52680164 0.64916597 0.10768381 1 0 0.098301 0.070766 0 1.015534 0
61
+ H H28 1 0.64916058 0.52687966 0.60766524 1 0 0.098393 0.070957 0 1.015375 0
62
+ H H29 1 0.47320480 0.35082999 0.89231401 1 0 0.098316 0.070794 0 1.015484 0
63
+ H H30 1 0.56916267 0.49073755 0.34587180 1 0 0.083024 0.03638 0 1.032622 0
64
+ H H31 1 0.50924477 0.43079773 0.15416327 1 0 0.083051 0.036362 0 1.032562 0
65
+ H H32 1 0.43081055 0.50928032 0.65413727 1 0 0.082982 0.036286 0 1.032651 0
66
+ H H33 1 0.49075856 0.56919561 0.84585133 1 0 0.083078 0.036349 0 1.032651 0
67
+ C C34 1 0.69369711 0.04001572 0.20200343 1 0 0.00919 0.053077 0 4.101373 0
68
+ C C35 1 0.95997976 0.30632887 0.29794814 1 0 0.009046 0.052766 0 4.100745 0
69
+ C C36 1 0.30630547 0.95995548 0.79799886 1 0 0.009139 0.052933 0 4.101236 0
70
+ C C37 1 0.04001398 0.69364748 0.70206853 1 0 0.009158 0.052839 0 4.100949 0
71
+ C C38 1 0.55384122 0.06946961 0.14247783 1 0 -0.110031 -0.216631 0 4.01348 0
72
+ C C39 1 0.93052473 0.44618302 0.35748852 1 0 -0.110193 -0.216635 0 4.013275 0
73
+ C C40 1 0.44617418 0.93051078 0.85750792 1 0 -0.11006 -0.216468 0 4.013336 0
74
+ C C41 1 0.06947286 0.55381808 0.64250045 1 0 -0.11019 -0.216604 0 4.013274 0
75
+ C C42 1 0.73437423 0.86745198 0.00090666 1 0 -0.121184 -0.243615 0 4.048915 0
76
+ C C43 1 0.13255212 0.26560904 0.49906206 1 0 -0.121436 -0.24425 0 4.047873 0
77
+ C C44 1 0.26565654 0.13253242 0.99908154 1 0 -0.121357 -0.243916 0 4.048412 0
78
+ C C45 1 0.86743480 0.73442454 0.50094528 1 0 -0.121338 -0.243934 0 4.04789 0
79
+ C C46 1 0.86607952 0.84909477 0.06569697 1 0 0.013647 0.071279 0 4.093951 0
80
+ C C47 1 0.15093823 0.13388480 0.43426125 1 0 0.01381 0.071428 0 4.093137 0
81
+ C C48 1 0.13394985 0.15090525 0.93428901 1 0 0.013686 0.071526 0 4.094001 0
82
+ C C49 1 0.84907180 0.86613203 0.56575531 1 0 0.013719 0.071194 0 4.093346 0
83
+ C C50 1 0.56902520 0.98527000 0.03419878 1 0 -0.028999 0.051909 0 4.038044 0
84
+ C C51 1 0.01472985 0.43098946 0.46577164 1 0 -0.028887 0.051962 0 4.03656 0
85
+ C C52 1 0.43100278 0.01471048 0.96578317 1 0 -0.028938 0.051841 0 4.037836 0
86
+ C C53 1 0.98525744 0.56903761 0.53421674 1 0 -0.029026 0.051849 0 4.037121 0
87
+ C C54 1 0.43762925 0.55526880 0.32535418 1 0 -0.081256 0.01386 0 3.945503 0
88
+ C C55 1 0.44472284 0.56233894 0.17465549 1 0 -0.081105 0.014226 0 3.945011 0
89
+ C C56 1 0.56235296 0.44476345 0.67464192 1 0 -0.081112 0.014073 0 3.945377 0
90
+ C C57 1 0.55527914 0.43766480 0.82534257 1 0 -0.081082 0.014288 0 3.945 0
91
+ N N58 1 0.85282844 0.93312203 0.16564712 1 0 -0.439129 -0.392993 0 3.416232 0
92
+ N N59 1 0.06687759 0.14721122 0.33431175 1 0 -0.438758 -0.392894 0 3.415909 0
93
+ N N60 1 0.14718184 0.06686875 0.83435004 1 0 -0.439012 -0.392923 0 3.416323 0
94
+ N N61 1 0.93311298 0.85276773 0.66572635 1 0 -0.438802 -0.392941 0 3.416384 0
95
+ N N62 1 0.36922217 0.72861326 0.35828801 1 0 -0.69594 -0.633789 0 3.273138 0
96
+ N N63 1 0.27138414 0.63073172 0.14169731 1 0 -0.696266 -0.634522 0 3.272756 0
97
+ N N64 1 0.63076693 0.27142163 0.64170306 1 0 -0.696146 -0.634054 0 3.273054 0
98
+ N N65 1 0.72862790 0.36927208 0.85828396 1 0 -0.696278 -0.634381 0 3.272858 0
qmof_database/relaxed_structures/qmof-82fce8b.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Li3H7C13(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.13280439
5
+ _cell_length_b 10.40752737
6
+ _cell_length_c 13.24694301
7
+ _cell_angle_alpha 90.00003696
8
+ _cell_angle_beta 89.99937853
9
+ _cell_angle_gamma 106.25891494
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Li3H7C13(NO3)2
12
+ _chemical_formula_sum 'Li12 H28 C52 N8 O24'
13
+ _cell_volume 1341.11794292
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.89096122 0.93065204 0.88778325 1 0 0.853285 0 0.409764 0 0 0.812743 0 0.517305 0 0 0.823526 0 0.498196 0 0 0.518761 0.804854 0 0.531222 0
49
+ Li Li1 1 0.10904217 0.56934681 0.38778576 1 0 0.853276 0 0.409764 0 0 0.812719 0 0.517326 0 0 0.823502 0 0.498221 0 0 0.518751 0.804828 0 0.531244 0
50
+ Li Li2 1 0.10903673 0.06934473 0.11221715 1 0 0.85331 0 0.409662 0 0 0.812762 0 0.517207 0 0 0.823546 0 0.498101 0 0 0.518813 0.804869 0 0.531125 0
51
+ Li Li3 1 0.89096157 0.43065298 0.61221842 1 0 0.853296 0 0.409712 0 0 0.812759 0 0.517238 0 0 0.823542 0 0.498133 0 0 0.518819 0.804869 0 0.531154 0
52
+ Li Li4 1 0.94590224 0.67397005 0.80351068 1 0 0.842602 0 0.405112 0 0 0.786694 0 0.533357 0 0 0.799166 0 0.51332 0 0 0.505103 0.777807 0 0.547611 0
53
+ Li Li5 1 0.05409480 0.82603006 0.30351378 1 0 0.842576 0 0.405158 0 0 0.786679 0 0.533383 0 0 0.799148 0 0.51335 0 0 0.505095 0.777792 0 0.547636 0
54
+ Li Li6 1 0.05410319 0.32602873 0.19648745 1 0 0.842564 0 0.40523 0 0 0.78666 0 0.533487 0 0 0.799136 0 0.513444 0 0 0.505085 0.777778 0 0.547752 0
55
+ Li Li7 1 0.94590301 0.17396972 0.69648889 1 0 0.842563 0 0.405243 0 0 0.786655 0 0.533496 0 0 0.79913 0 0.513456 0 0 0.505094 0.777769 0 0.547756 0
56
+ Li Li8 1 0.69305488 0.52456399 0.66889045 1 0 0.847098 0 0.408668 0 0 0.792139 0 0.535408 0 0 0.803936 0 0.516038 0 0 0.519104 0.783948 0 0.548752 0
57
+ Li Li9 1 0.30693713 0.97543255 0.16889228 1 0 0.847062 0 0.408733 0 0 0.792103 0 0.535483 0 0 0.803896 0 0.516119 0 0 0.519146 0.783912 0 0.548827 0
58
+ Li Li10 1 0.30695013 0.47543680 0.33110467 1 0 0.847116 0 0.408669 0 0 0.792122 0 0.535481 0 0 0.803919 0 0.516111 0 0 0.519069 0.783937 0 0.548829 0
59
+ Li Li11 1 0.69305559 0.02456321 0.83110888 1 0 0.847085 0 0.408737 0 0 0.792117 0 0.535503 0 0 0.803914 0 0.516134 0 0 0.519094 0.783931 0 0.548846 0
60
+ H H12 1 0.70589304 0.26560358 0.89759291 1 0 0.095418 0 1.007844 0 0 0.100954 0 1.077741 0 0 0.103954 0 1.076855 0 0 0.115597 0.098727 0 1.078664 0
61
+ H H13 1 0.29411267 0.23439622 0.39758793 1 0 0.095401 0 1.00779 0 0 0.100925 0 1.077697 0 0 0.103926 0 1.076807 0 0 0.115543 0.0987 0 1.078622 0
62
+ H H14 1 0.29410857 0.73439220 0.10240901 1 0 0.095485 0 1.007773 0 0 0.100994 0 1.077688 0 0 0.103992 0 1.076801 0 0 0.115587 0.098767 0 1.07861 0
63
+ H H15 1 0.70589222 0.76560757 0.60241399 1 0 0.095451 0 1.007815 0 0 0.100957 0 1.077746 0 0 0.103958 0 1.076858 0 0 0.115578 0.09873 0 1.078671 0
64
+ H H16 1 0.77769445 0.62788464 0.07439900 1 0 0.114496 0 0.951556 0 0 0.124461 0 1.011557 0 0 0.127762 0 1.010201 0 0 0.116974 0.122119 0 1.012556 0
65
+ H H17 1 0.22231284 0.87211924 0.57439748 1 0 0.114448 0 0.951642 0 0 0.124466 0 1.011594 0 0 0.127765 0 1.01024 0 0 0.116971 0.122128 0 1.012591 0
66
+ H H18 1 0.22231254 0.37211615 0.92559838 1 0 0.114553 0 0.951723 0 0 0.124533 0 1.011692 0 0 0.127834 0 1.010335 0 0 0.117019 0.122179 0 1.012704 0
67
+ H H19 1 0.77768357 0.12788253 0.42560142 1 0 0.114591 0 0.951706 0 0 0.124558 0 1.011685 0 0 0.12786 0 1.010329 0 0 0.11702 0.122212 0 1.012685 0
68
+ H H20 1 0.44370416 0.82307667 0.82385939 1 0 0.099372 0 0.980678 0 0 0.104029 0 1.051898 0 0 0.107526 0 1.050381 0 0 0.113091 0.101772 0 1.052591 0
69
+ H H21 1 0.55629359 0.67693038 0.32385296 1 0 0.099383 0 0.980696 0 0 0.103996 0 1.051975 0 0 0.107491 0 1.050459 0 0 0.113063 0.101739 0 1.052666 0
70
+ H H22 1 0.55630634 0.17691913 0.17614026 1 0 0.099402 0 0.98073 0 0 0.104062 0 1.051939 0 0 0.107556 0 1.050424 0 0 0.113079 0.101808 0 1.052631 0
71
+ H H23 1 0.44370633 0.32306640 0.67614065 1 0 0.099324 0 0.980711 0 0 0.103981 0 1.051953 0 0 0.107477 0 1.050437 0 0 0.113044 0.101724 0 1.052648 0
72
+ H H24 1 0.65163744 0.48269529 0.93238914 1 0 0.099561 0 0.93463 0 0 0.11293 0 0.985944 0 0 0.115977 0 0.984275 0 0 0.116435 0.110971 0 0.98674 0
73
+ H H25 1 0.34837028 0.01730640 0.43238511 1 0 0.099554 0 0.934647 0 0 0.112889 0 0.986004 0 0 0.115931 0 0.984341 0 0 0.116407 0.110935 0 0.986796 0
74
+ H H26 1 0.34836997 0.51730350 0.06760975 1 0 0.099516 0 0.934675 0 0 0.112903 0 0.985979 0 0 0.11595 0 0.984309 0 0 0.116438 0.110948 0 0.986779 0
75
+ H H27 1 0.65162880 0.98269438 0.56761529 1 0 0.099547 0 0.934693 0 0 0.112861 0 0.986078 0 0 0.115906 0 0.984411 0 0 0.116406 0.110902 0 0.986875 0
76
+ H H28 1 0.38827773 0.47986149 0.56067957 1 0 0.07154 0 0.939647 0 0 0.079626 0 1.005323 0 0 0.082281 0 1.003329 0 0 0.123946 0.07771 0 1.006662 0
77
+ H H29 1 0.61170307 0.02015534 0.06068619 1 0 0.071649 0 0.939612 0 0 0.079742 0 1.00528 0 0 0.082395 0 1.003281 0 0 0.123998 0.077827 0 1.006626 0
78
+ H H30 1 0.61171613 0.52013827 0.43931631 1 0 0.071625 0 0.939604 0 0 0.079661 0 1.005333 0 0 0.082361 0 1.003286 0 0 0.123987 0.077746 0 1.006661 0
79
+ H H31 1 0.38828434 0.97985641 0.93932101 1 0 0.071542 0 0.939723 0 0 0.079669 0 1.005342 0 0 0.082292 0 1.003385 0 0 0.123982 0.077763 0 1.006674 0
80
+ H H32 1 0.19717477 0.58328837 0.58924320 1 0 0.116823 0 0.952136 0 0 0.124725 0 1.014351 0 0 0.128831 0 1.012188 0 0 0.132005 0.121778 0 1.015971 0
81
+ H H33 1 0.80281574 0.91674043 0.08923711 1 0 0.116809 0 0.952161 0 0 0.124647 0 1.014443 0 0 0.128742 0 1.012273 0 0 0.13196 0.121716 0 1.016053 0
82
+ H H34 1 0.80282247 0.41670940 0.41076022 1 0 0.116812 0 0.952199 0 0 0.124699 0 1.01444 0 0 0.128799 0 1.012274 0 0 0.132002 0.121757 0 1.016048 0
83
+ H H35 1 0.19717833 0.08327734 0.91076103 1 0 0.11677 0 0.952272 0 0 0.12463 0 1.014538 0 0 0.128725 0 1.012371 0 0 0.131991 0.1217 0 1.016141 0
84
+ H H36 1 0.22160667 0.75610202 0.72448114 1 0 0.11668 0 0.978189 0 0 0.123935 0 1.040867 0 0 0.12783 0 1.037908 0 0 0.118739 0.120984 0 1.043136 0
85
+ H H37 1 0.77839148 0.74391535 0.22447063 1 0 0.116671 0 0.978128 0 0 0.123816 0 1.040945 0 0 0.127706 0 1.038 0 0 0.118783 0.120864 0 1.043214 0
86
+ H H38 1 0.77839678 0.24389677 0.27552380 1 0 0.116688 0 0.978281 0 0 0.123937 0 1.040972 0 0 0.127835 0 1.038009 0 0 0.118733 0.120986 0 1.043247 0
87
+ H H39 1 0.22160748 0.25608842 0.77552071 1 0 0.116711 0 0.978107 0 0 0.123883 0 1.040895 0 0 0.127776 0 1.037943 0 0 0.118749 0.120935 0 1.043163 0
88
+ C C40 1 0.96626519 0.56367948 0.20308525 1 0 0.652676 0 3.939156 0 0 0.603768 0 4.240454 0 0 0.635339 0 4.233065 0 0 0.229378 0.582521 0 4.244746 0
89
+ C C41 1 0.03373730 0.93631397 0.70308306 1 0 0.652817 0 3.938926 0 0 0.603958 0 4.2402 0 0 0.635531 0 4.232799 0 0 0.229401 0.582708 0 4.244499 0
90
+ C C42 1 0.03372855 0.43632329 0.79691817 1 0 0.652511 0 3.939571 0 0 0.603774 0 4.240563 0 0 0.635347 0 4.23316 0 0 0.229338 0.582528 0 4.244859 0
91
+ C C43 1 0.96626681 0.06366981 0.29691659 1 0 0.652431 0 3.939726 0 0 0.603786 0 4.240594 0 0 0.635361 0 4.233191 0 0 0.229283 0.582548 0 4.24488 0
92
+ C C44 1 0.66737185 0.72738850 0.79657365 1 0 0.678331 0 3.904677 0 0 0.631877 0 4.197681 0 0 0.66455 0 4.187119 0 0 0.242015 0.609795 0 4.20449 0
93
+ C C45 1 0.33262333 0.77261163 0.29657592 1 0 0.678284 0 3.904891 0 0 0.63182 0 4.197765 0 0 0.664488 0 4.187226 0 0 0.242017 0.609736 0 4.204571 0
94
+ C C46 1 0.33263575 0.27258329 0.20341543 1 0 0.678406 0 3.904382 0 0 0.63202 0 4.19731 0 0 0.664686 0 4.186757 0 0 0.242035 0.609944 0 4.204111 0
95
+ C C47 1 0.66737214 0.22740414 0.70341845 1 0 0.67835 0 3.90442 0 0 0.631882 0 4.197427 0 0 0.664564 0 4.186852 0 0 0.241994 0.609801 0 4.204231 0
96
+ C C48 1 0.90175129 0.17166652 0.99499492 1 0 0.692353 0 3.886892 0 0 0.645147 0 4.181217 0 0 0.677818 0 4.170932 0 0 0.246754 0.623093 0 4.187603 0
97
+ C C49 1 0.09825632 0.32833096 0.49499463 1 0 0.692226 0 3.886933 0 0 0.645046 0 4.181253 0 0 0.67774 0 4.170939 0 0 0.246829 0.623002 0 4.187624 0
98
+ C C50 1 0.09825102 0.82832826 0.00500926 1 0 0.692405 0 3.88682 0 0 0.645138 0 4.181237 0 0 0.677822 0 4.170939 0 0 0.246847 0.623085 0 4.187618 0
99
+ C C51 1 0.90174885 0.67167383 0.50501407 1 0 0.692032 0 3.886962 0 0 0.644796 0 4.181337 0 0 0.677461 0 4.171078 0 0 0.246646 0.622753 0 4.187702 0
100
+ C C52 1 0.85668193 0.29629278 0.01571864 1 0 0.100646 0 3.74059 0 0 0.108364 0 3.981863 0 0 0.106955 0 4.001833 0 0 0.124779 0.109155 0 3.968416 0
101
+ C C53 1 0.14332136 0.20370725 0.51571618 1 0 0.10057 0 3.740554 0 0 0.108182 0 3.981982 0 0 0.106766 0 4.001944 0 0 0.124675 0.108971 0 3.968536 0
102
+ C C54 1 0.14331812 0.70370099 0.98428026 1 0 0.100557 0 3.740563 0 0 0.108268 0 3.981896 0 0 0.106852 0 4.001866 0 0 0.124712 0.109067 0 3.968435 0
103
+ C C55 1 0.85668282 0.79629754 0.48428272 1 0 0.100635 0 3.740691 0 0 0.108348 0 3.981995 0 0 0.106936 0 4.001973 0 0 0.124726 0.109141 0 3.968536 0
104
+ C C56 1 0.75657262 0.33124218 0.95804968 1 0 -0.10038 0 3.688267 0 0 -0.124928 0 3.937487 0 0 -0.127727 0 3.957172 0 0 -0.063527 -0.123045 0 3.924336 0
105
+ C C57 1 0.24343147 0.16875841 0.45804509 1 0 -0.100383 0 3.68811 0 0 -0.124887 0 3.937369 0 0 -0.127684 0 3.957056 0 0 -0.0635 -0.12301 0 3.924228 0
106
+ C C58 1 0.24343182 0.66875661 0.04195299 1 0 -0.100407 0 3.688025 0 0 -0.124922 0 3.937267 0 0 -0.12772 0 3.956957 0 0 -0.0635 -0.123044 0 3.924123 0
107
+ C C59 1 0.75656931 0.83124136 0.54195607 1 0 -0.100418 0 3.687959 0 0 -0.124938 0 3.937189 0 0 -0.127735 0 3.956871 0 0 -0.063489 -0.123061 0 3.924047 0
108
+ C C60 1 0.79471808 0.53166113 0.05706057 1 0 -0.090336 0 3.669263 0 0 -0.117322 0 3.920784 0 0 -0.119559 0 3.939106 0 0 -0.062405 -0.11561 0 3.90819 0
109
+ C C61 1 0.20528792 0.96834080 0.55705848 1 0 -0.090394 0 3.669227 0 0 -0.117405 0 3.920765 0 0 -0.119641 0 3.939092 0 0 -0.062412 -0.115697 0 3.908173 0
110
+ C C62 1 0.20528961 0.46833866 0.94293908 1 0 -0.09043 0 3.669432 0 0 -0.117453 0 3.920958 0 0 -0.119692 0 3.939277 0 0 -0.062452 -0.115736 0 3.908378 0
111
+ C C63 1 0.79470948 0.03166097 0.44294193 1 0 -0.09062 0 3.669439 0 0 -0.117622 0 3.920971 0 0 -0.11986 0 3.939288 0 0 -0.062499 -0.115907 0 3.90838 0
112
+ C C64 1 0.88978800 0.48686635 0.11360679 1 0 0.099206 0 3.747914 0 0 0.107739 0 3.991107 0 0 0.106602 0 4.011453 0 0 0.120971 0.108256 0 3.977444 0
113
+ C C65 1 0.11021636 0.01313537 0.61360753 1 0 0.099225 0 3.747715 0 0 0.107649 0 3.991065 0 0 0.106507 0 4.011414 0 0 0.12092 0.108169 0 3.9774 0
114
+ C C66 1 0.11021714 0.51313144 0.88639210 1 0 0.099256 0 3.748025 0 0 0.107782 0 3.991107 0 0 0.106647 0 4.011452 0 0 0.120925 0.108301 0 3.977438 0
115
+ C C67 1 0.88978091 0.98686940 0.38639363 1 0 0.099377 0 3.748078 0 0 0.107855 0 3.991182 0 0 0.10672 0 4.011527 0 0 0.120976 0.108363 0 3.977522 0
116
+ C C68 1 0.52905246 0.68531968 0.74412815 1 0 0.079437 0 3.772744 0 0 0.089862 0 4.007606 0 0 0.088925 0 4.028013 0 0 0.1129 0.090428 0 3.993862 0
117
+ C C69 1 0.47093646 0.81468360 0.24412778 1 0 0.079137 0 3.773129 0 0 0.089817 0 4.007594 0 0 0.08887 0 4.02802 0 0 0.113007 0.090386 0 3.993845 0
118
+ C C70 1 0.47094972 0.31467810 0.25586772 1 0 0.079488 0 3.772343 0 0 0.089843 0 4.007303 0 0 0.088903 0 4.027717 0 0 0.112952 0.090412 0 3.993558 0
119
+ C C71 1 0.52905980 0.18531416 0.75587338 1 0 0.079291 0 3.772782 0 0 0.08973 0 4.007646 0 0 0.088781 0 4.028066 0 0 0.112997 0.090311 0 3.993887 0
120
+ C C72 1 0.42654337 0.74706335 0.76525950 1 0 -0.111233 0 3.715056 0 0 -0.132505 0 3.960583 0 0 -0.137462 0 3.982824 0 0 -0.070395 -0.129178 0 3.945183 0
121
+ C C73 1 0.57345157 0.75293788 0.26525372 1 0 -0.111146 0 3.714804 0 0 -0.132442 0 3.960261 0 0 -0.137393 0 3.982498 0 0 -0.070398 -0.129117 0 3.944857 0
122
+ C C74 1 0.57346092 0.25293143 0.23473713 1 0 -0.111326 0 3.714744 0 0 -0.132577 0 3.960295 0 0 -0.137536 0 3.982538 0 0 -0.070414 -0.129252 0 3.944899 0
123
+ C C75 1 0.42654596 0.24706090 0.73474064 1 0 -0.111185 0 3.714827 0 0 -0.132436 0 3.960329 0 0 -0.137393 0 3.982574 0 0 -0.070393 -0.129112 0 3.944925 0
124
+ C C76 1 0.72591818 0.45117258 0.97862289 1 0 -0.008008 0 3.706426 0 0 -0.023275 0 3.959593 0 0 -0.021781 0 3.976151 0 0 -0.055491 -0.024085 0 3.947836 0
125
+ C C77 1 0.27408616 0.04882995 0.47861873 1 0 -0.007922 0 3.706351 0 0 -0.023147 0 3.9595 0 0 -0.021658 0 3.97607 0 0 -0.055413 -0.023957 0 3.947748 0
126
+ C C78 1 0.27408626 0.54882621 0.02137525 1 0 -0.007946 0 3.706526 0 0 -0.023235 0 3.959712 0 0 -0.02174 0 3.976269 0 0 -0.0555 -0.024052 0 3.94797 0
127
+ C C79 1 0.72591082 0.95117382 0.52138091 1 0 -0.007813 0 3.706257 0 0 -0.02303 0 3.959399 0 0 -0.021532 0 3.975953 0 0 -0.05541 -0.023847 0 3.947655 0
128
+ C C80 1 0.39698438 0.55574201 0.61920928 1 0 0.139439 0 3.716789 0 0 0.114214 0 3.973284 0 0 0.119029 0 3.990568 0 0 0.060132 0.111137 0 3.961661 0
129
+ C C81 1 0.60299899 0.94427367 0.11920939 1 0 0.139161 0 3.716667 0 0 0.113895 0 3.97321 0 0 0.118716 0 3.990493 0 0 0.059977 0.110808 0 3.961601 0
130
+ C C82 1 0.60301130 0.44425375 0.38078433 1 0 0.139268 0 3.717271 0 0 0.114076 0 3.973774 0 0 0.118854 0 3.991057 0 0 0.060045 0.110998 0 3.962146 0
131
+ C C83 1 0.39699279 0.05573609 0.88079177 1 0 0.139151 0 3.717155 0 0 0.113896 0 3.973651 0 0 0.118728 0 3.99094 0 0 0.059957 0.110806 0 3.962033 0
132
+ C C84 1 0.29004622 0.61370158 0.63491223 1 0 -0.090133 0 3.668229 0 0 -0.104818 0 3.915762 0 0 -0.109792 0 3.935627 0 0 -0.05906 -0.101748 0 3.902548 0
133
+ C C85 1 0.70994651 0.88631308 0.13490765 1 0 -0.09019 0 3.668085 0 0 -0.104791 0 3.915619 0 0 -0.109745 0 3.935463 0 0 -0.058965 -0.10174 0 3.902422 0
134
+ C C86 1 0.70995385 0.38629920 0.36509044 1 0 -0.090166 0 3.668293 0 0 -0.104829 0 3.915829 0 0 -0.109797 0 3.935702 0 0 -0.059095 -0.10176 0 3.902609 0
135
+ C C87 1 0.29004767 0.11369469 0.86509125 1 0 -0.090068 0 3.668236 0 0 -0.104711 0 3.915792 0 0 -0.109663 0 3.935632 0 0 -0.059004 -0.101654 0 3.902589 0
136
+ C C88 1 0.30446692 0.71025458 0.71019522 1 0 -0.009451 0 3.685585 0 0 -0.026561 0 3.934785 0 0 -0.025199 0 3.953311 0 0 -0.058303 -0.027215 0 3.922191 0
137
+ C C89 1 0.69552381 0.78975682 0.21018694 1 0 -0.009364 0 3.685339 0 0 -0.026417 0 3.934573 0 0 -0.025056 0 3.953092 0 0 -0.05836 -0.027062 0 3.921975 0
138
+ C C90 1 0.69553892 0.28974221 0.28980518 1 0 -0.009404 0 3.685388 0 0 -0.026509 0 3.934578 0 0 -0.025148 0 3.953096 0 0 -0.058274 -0.027165 0 3.921994 0
139
+ C C91 1 0.30447021 0.21024695 0.78980667 1 0 -0.009464 0 3.68545 0 0 -0.02653 0 3.934675 0 0 -0.025168 0 3.953195 0 0 -0.058316 -0.027181 0 3.922086 0
140
+ N N92 1 0.92046958 0.37250014 0.09261613 1 0 -0.401551 0 3.228316 0 0 -0.365015 0 3.480405 0 0 -0.373815 0 3.497924 0 0 -0.368103 -0.358858 0 3.468634 0
141
+ N N93 1 0.07953608 0.12750165 0.59261416 1 0 -0.401436 0 3.228162 0 0 -0.364834 0 3.48032 0 0 -0.37363 0 3.497839 0 0 -0.36801 -0.358674 0 3.468541 0
142
+ N N94 1 0.07953556 0.62749765 0.90738578 1 0 -0.401471 0 3.228505 0 0 -0.364943 0 3.480605 0 0 -0.373743 0 3.498127 0 0 -0.368021 -0.358783 0 3.46882 0
143
+ N N95 1 0.92046287 0.87250212 0.40738700 1 0 -0.401478 0 3.228474 0 0 -0.36495 0 3.480591 0 0 -0.373751 0 3.498115 0 0 -0.368027 -0.358792 0 3.468812 0
144
+ N N96 1 0.51404704 0.58903835 0.67297290 1 0 -0.434997 0 3.210737 0 0 -0.390969 0 3.472049 0 0 -0.401364 0 3.486227 0 0 -0.381762 -0.384266 0 3.462489 0
145
+ N N97 1 0.48594226 0.91096616 0.17297699 1 0 -0.434683 0 3.211027 0 0 -0.390738 0 3.472303 0 0 -0.401135 0 3.486483 0 0 -0.381752 -0.384029 0 3.462741 0
146
+ N N98 1 0.48595910 0.41095944 0.32702146 1 0 -0.434862 0 3.211033 0 0 -0.390803 0 3.472369 0 0 -0.401196 0 3.486564 0 0 -0.381673 -0.384103 0 3.462811 0
147
+ N N99 1 0.51404892 0.08903459 0.82702719 1 0 -0.434632 0 3.211186 0 0 -0.390614 0 3.472515 0 0 -0.400998 0 3.486683 0 0 -0.381695 -0.383913 0 3.462959 0
148
+ O O100 1 0.74492339 0.65107852 0.78539262 1 0 -0.750376 0 1.972462 0 0 -0.702943 0 2.216898 0 0 -0.72362 0 2.201739 0 0 -0.401489 -0.689022 0 2.227139 0
149
+ O O101 1 0.25506829 0.84892264 0.28539783 1 0 -0.750284 0 1.972467 0 0 -0.702898 0 2.216939 0 0 -0.723522 0 2.201679 0 0 -0.401478 -0.688976 0 2.227186 0
150
+ O O102 1 0.25506964 0.34892524 0.21460703 1 0 -0.750733 0 1.971359 0 0 -0.70329 0 2.215739 0 0 -0.723974 0 2.20058 0 0 -0.401664 -0.689363 0 2.225976 0
151
+ O O103 1 0.74493528 0.15106614 0.71460635 1 0 -0.750485 0 1.971543 0 0 -0.703036 0 2.215976 0 0 -0.723725 0 2.200816 0 0 -0.401553 -0.689109 0 2.226211 0
152
+ O O104 1 0.82702628 0.08361318 0.93616730 1 0 -0.788635 0 1.994184 0 0 -0.740183 0 2.246509 0 0 -0.761717 0 2.230964 0 0 -0.435877 -0.725245 0 2.256861 0
153
+ O O105 1 0.17297900 0.41639049 0.43616870 1 0 -0.78856 0 1.994249 0 0 -0.740098 0 2.246563 0 0 -0.76164 0 2.231012 0 0 -0.435898 -0.725169 0 2.256915 0
154
+ O O106 1 0.17296192 0.91638056 0.06383009 1 0 -0.788554 0 1.994311 0 0 -0.740085 0 2.246676 0 0 -0.761617 0 2.231118 0 0 -0.435862 -0.725156 0 2.257032 0
155
+ O O107 1 0.82704311 0.58361834 0.56383171 1 0 -0.788359 0 1.994487 0 0 -0.739903 0 2.246819 0 0 -0.761431 0 2.231283 0 0 -0.435786 -0.72498 0 2.257165 0
156
+ O O108 1 0.03608918 0.50296909 0.25545137 1 0 -0.763028 0 1.979942 0 0 -0.716197 0 2.22282 0 0 -0.737502 0 2.210731 0 0 -0.408448 -0.701159 0 2.230527 0
157
+ O O109 1 0.96390604 0.99702918 0.75545130 1 0 -0.763232 0 1.979715 0 0 -0.716416 0 2.222589 0 0 -0.73772 0 2.210492 0 0 -0.408498 -0.701375 0 2.2303 0
158
+ O O110 1 0.96390887 0.49701768 0.74455583 1 0 -0.762953 0 1.980772 0 0 -0.716186 0 2.223568 0 0 -0.737486 0 2.211472 0 0 -0.408359 -0.701151 0 2.231277 0
159
+ O O111 1 0.03608319 0.00297858 0.24455212 1 0 -0.762825 0 1.980863 0 0 -0.716084 0 2.223605 0 0 -0.737386 0 2.211507 0 0 -0.408308 -0.701059 0 2.231315 0
160
+ O O112 1 0.95544746 0.67975649 0.21904448 1 0 -0.680976 0 1.97526 0 0 -0.635409 0 2.215768 0 0 -0.657454 0 2.205118 0 0 -0.365711 -0.620064 0 2.222714 0
161
+ O O113 1 0.04455143 0.82024590 0.71904214 1 0 -0.680913 0 1.975331 0 0 -0.635384 0 2.215862 0 0 -0.657423 0 2.205205 0 0 -0.365675 -0.620045 0 2.222814 0
162
+ O O114 1 0.04454678 0.32022727 0.78096196 1 0 -0.680997 0 1.974786 0 0 -0.635502 0 2.215206 0 0 -0.657546 0 2.204548 0 0 -0.365747 -0.620162 0 2.222158 0
163
+ O O115 1 0.95544871 0.17977588 0.28095977 1 0 -0.681063 0 1.974671 0 0 -0.635641 0 2.215092 0 0 -0.657694 0 2.204436 0 0 -0.365797 -0.620299 0 2.22204 0
164
+ O O116 1 0.69751080 0.83669487 0.84546861 1 0 -0.748628 0 1.962559 0 0 -0.697633 0 2.197729 0 0 -0.71898 0 2.183374 0 0 -0.409823 -0.682916 0 2.207175 0
165
+ O O117 1 0.30248223 0.66330710 0.34546880 1 0 -0.748622 0 1.962635 0 0 -0.697647 0 2.197817 0 0 -0.719001 0 2.183464 0 0 -0.409862 -0.682931 0 2.207267 0
166
+ O O118 1 0.30248873 0.16331091 0.15453784 1 0 -0.748389 0 1.963532 0 0 -0.697429 0 2.198698 0 0 -0.71876 0 2.184336 0 0 -0.409716 -0.682724 0 2.20815 0
167
+ O O119 1 0.69751455 0.33667867 0.65453386 1 0 -0.748481 0 1.963232 0 0 -0.697511 0 2.198445 0 0 -0.718845 0 2.184068 0 0 -0.409762 -0.682804 0 2.2079 0
168
+ O O120 1 0.00927068 0.16267732 0.03847831 1 0 -0.721216 0 1.954492 0 0 -0.685373 0 2.203112 0 0 -0.70398 0 2.186416 0 0 -0.376288 -0.672558 0 2.21449 0
169
+ O O121 1 0.99072931 0.33732263 0.53848474 1 0 -0.721164 0 1.954342 0 0 -0.685304 0 2.20292 0 0 -0.703928 0 2.186232 0 0 -0.376321 -0.672491 0 2.21429 0
170
+ O O122 1 0.99071778 0.83731043 0.96151681 1 0 -0.721325 0 1.954246 0 0 -0.685459 0 2.202888 0 0 -0.704069 0 2.186179 0 0 -0.376408 -0.672654 0 2.214269 0
171
+ O O123 1 0.00929495 0.66269721 0.46151868 1 0 -0.721228 0 1.954057 0 0 -0.685385 0 2.202746 0 0 -0.703971 0 2.186 0 0 -0.376298 -0.672576 0 2.214124 0
qmof_database/relaxed_structures/qmof-89fc176.cif ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H8C14S6(N5O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.15790807
5
+ _cell_length_b 11.15796536
6
+ _cell_length_c 12.86685332
7
+ _cell_angle_alpha 115.43065457
8
+ _cell_angle_beta 115.43024215
9
+ _cell_angle_gamma 90.53573683
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H8C14S6(N5O)2
12
+ _chemical_formula_sum 'Cd6 H16 C28 S12 N20 O4'
13
+ _cell_volume 1269.12871051
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 0.97700624 0.47697359 0.49981229 1 0 0.964661 0 1.989438 0 0 0.781247 0 2.453167 0 0 0.826626 0 2.415308 0 0 0.734634 0.751347 0 2.475658 0
49
+ Cd Cd1 1 0.72696649 0.72700664 0.99980505 1 0 0.964704 0 1.989425 0 0 0.781335 0 2.453081 0 0 0.826711 0 2.415224 0 0 0.734663 0.751434 0 2.475575 0
50
+ Cd Cd2 1 0.41901339 0.13660846 0.60894438 1 0 1.052894 0 1.941234 0 0 0.886709 0 2.414065 0 0 0.934443 0 2.369109 0 0 0.727347 0.852974 0 2.444104 0
51
+ Cd Cd3 1 0.52803126 0.81003632 0.39108708 1 0 1.052948 0 1.940879 0 0 0.886501 0 2.414261 0 0 0.934263 0 2.369247 0 0 0.727125 0.852744 0 2.444341 0
52
+ Cd Cd4 1 0.06003331 0.27803250 0.89108513 1 0 1.052878 0 1.940856 0 0 0.886437 0 2.414212 0 0 0.934197 0 2.369199 0 0 0.727105 0.852678 0 2.444301 0
53
+ Cd Cd5 1 0.38660755 0.16901272 0.10894187 1 0 1.052865 0 1.94135 0 0 0.886695 0 2.414167 0 0 0.934427 0 2.369218 0 0 0.727354 0.852953 0 2.444209 0
54
+ H H6 1 0.80566307 0.04970137 0.54809133 1 0 0.116894 0 0.985997 0 0 0.117822 0 1.060432 0 0 0.121507 0 1.058163 0 0 0.11884 0.115409 0 1.061761 0
55
+ H H7 1 0.50199208 0.25710620 0.45201935 1 0 0.117372 0 0.985397 0 0 0.11836 0 1.059556 0 0 0.122104 0 1.057236 0 0 0.119241 0.115891 0 1.06093 0
56
+ H H8 1 0.50710927 0.25198925 0.95202147 1 0 0.117345 0 0.985422 0 0 0.118319 0 1.059601 0 0 0.122078 0 1.057268 0 0 0.119226 0.11585 0 1.060974 0
57
+ H H9 1 0.29970236 0.55565887 0.04809232 1 0 0.116857 0 0.986128 0 0 0.117731 0 1.060614 0 0 0.121418 0 1.058343 0 0 0.118804 0.115318 0 1.061941 0
58
+ H H10 1 0.96355259 0.20565499 0.53958619 1 0 0.106465 0 0.94182 0 0 0.11026 0 1.007312 0 0 0.112614 0 1.006252 0 0 0.122213 0.108364 0 1.008507 0
59
+ H H11 1 0.66627725 0.42359056 0.46052008 1 0 0.105959 0 0.94142 0 0 0.109651 0 1.00735 0 0 0.112005 0 1.006281 0 0 0.122129 0.107771 0 1.008548 0
60
+ H H12 1 0.67359457 0.41627456 0.96051947 1 0 0.105992 0 0.941469 0 0 0.109667 0 1.007425 0 0 0.112018 0 1.006354 0 0 0.122166 0.10779 0 1.008621 0
61
+ H H13 1 0.45565692 0.71354770 0.03958961 1 0 0.106512 0 0.941801 0 0 0.110215 0 1.007387 0 0 0.112568 0 1.006328 0 0 0.122189 0.108321 0 1.008576 0
62
+ H H14 1 0.46563592 0.73531013 0.59909577 1 0 0.124796 0 0.964218 0 0 0.12515 0 1.038842 0 0 0.129294 0 1.03548 0 0 0.121847 0.122129 0 1.041572 0
63
+ H H15 1 0.13628226 0.86665457 0.40080352 1 0 0.125146 0 0.964487 0 0 0.12534 0 1.039476 0 0 0.129522 0 1.036055 0 0 0.121752 0.122306 0 1.042231 0
64
+ H H16 1 0.11666267 0.88628191 0.90080460 1 0 0.125152 0 0.964463 0 0 0.12533 0 1.039512 0 0 0.129516 0 1.036087 0 0 0.121743 0.122292 0 1.04226 0
65
+ H H17 1 0.98531290 0.21563583 0.09909432 1 0 0.124824 0 0.964173 0 0 0.125175 0 1.038765 0 0 0.129308 0 1.035435 0 0 0.121841 0.122155 0 1.041498 0
66
+ H H18 1 0.30306319 0.57202410 0.59731919 1 0 0.105934 0 0.928998 0 0 0.109133 0 0.995502 0 0 0.11181 0 0.993735 0 0 0.123281 0.107013 0 0.997113 0
67
+ H H19 1 0.97456500 0.70564185 0.40217884 1 0 0.105923 0 0.928251 0 0 0.109427 0 0.994924 0 0 0.112074 0 0.993166 0 0 0.123572 0.107338 0 0.996488 0
68
+ H H20 1 0.95564760 0.72456286 0.90217685 1 0 0.10585 0 0.928276 0 0 0.109416 0 0.994912 0 0 0.112064 0 0.993152 0 0 0.123538 0.10733 0 0.996457 0
69
+ H H21 1 0.82202771 0.05306321 0.09731886 1 0 0.10594 0 0.929033 0 0 0.109145 0 0.995541 0 0 0.111821 0 0.99377 0 0 0.123267 0.107026 0 0.99715 0
70
+ C C22 1 0.77619212 0.13135401 0.52524362 1 0 -0.016045 0 3.572734 0 0 -0.061751 0 3.831477 0 0 -0.059852 0 3.844341 0 0 0.045069 -0.063204 0 3.823248 0
71
+ C C23 1 0.60651552 0.25060155 0.47495019 1 0 -0.016231 0 3.571955 0 0 -0.061592 0 3.830188 0 0 -0.059744 0 3.843025 0 0 0.044786 -0.062973 0 3.821956 0
72
+ C C24 1 0.50060205 0.35651526 0.97495117 1 0 -0.016196 0 3.571998 0 0 -0.061545 0 3.830233 0 0 -0.059705 0 3.843056 0 0 0.044784 -0.06293 0 3.822005 0
73
+ C C25 1 0.38135588 0.52619358 0.02524504 1 0 -0.015981 0 3.572899 0 0 -0.061624 0 3.831612 0 0 -0.059728 0 3.844483 0 0 0.045074 -0.063082 0 3.823387 0
74
+ C C26 1 0.86151601 0.21941239 0.52237961 1 0 0.115197 0 3.682078 0 0 0.085914 0 3.940028 0 0 0.091303 0 3.955276 0 0 0.060524 0.082034 0 3.930182 0
75
+ C C27 1 0.69734678 0.33882340 0.47777593 1 0 0.116059 0 3.681555 0 0 0.086761 0 3.93934 0 0 0.092126 0 3.954604 0 0 0.060453 0.082855 0 3.92947 0
76
+ C C28 1 0.58882506 0.44734510 0.97777838 1 0 0.116026 0 3.681701 0 0 0.086731 0 3.939529 0 0 0.0921 0 3.954795 0 0 0.060442 0.08282 0 3.929663 0
77
+ C C29 1 0.46941095 0.61151512 0.02238206 1 0 0.115127 0 3.682191 0 0 0.085909 0 3.940155 0 0 0.091299 0 3.955406 0 0 0.060531 0.082026 0 3.930307 0
78
+ C C30 1 0.35576218 0.72521236 0.55554357 1 0 -0.024936 0 3.543419 0 0 -0.065983 0 3.808628 0 0 -0.063564 0 3.820386 0 0 0.04809 -0.067901 0 3.801821 0
79
+ C C31 1 0.16966972 0.80021607 0.44425326 1 0 -0.026702 0 3.542553 0 0 -0.067658 0 3.808318 0 0 -0.065242 0 3.82007 0 0 0.048054 -0.069586 0 3.80152 0
80
+ C C32 1 0.05022325 0.91967194 0.94425299 1 0 -0.026627 0 3.542499 0 0 -0.067576 0 3.808253 0 0 -0.065159 0 3.820007 0 0 0.048109 -0.069484 0 3.801427 0
81
+ C C33 1 0.97521703 0.10575922 0.05554138 1 0 -0.025045 0 3.543572 0 0 -0.065981 0 3.808679 0 0 -0.063566 0 3.820432 0 0 0.048149 -0.067902 0 3.80188 0
82
+ C C34 1 0.26519402 0.63759298 0.55343593 1 0 0.116098 0 3.690507 0 0 0.084965 0 3.951736 0 0 0.090209 0 3.966521 0 0 0.063531 0.081068 0 3.942603 0
83
+ C C35 1 0.08401518 0.71158390 0.44610823 1 0 0.117696 0 3.68673 0 0 0.08567 0 3.948748 0 0 0.090954 0 3.96349 0 0 0.063277 0.081756 0 3.939642 0
84
+ C C36 1 0.96158809 0.83401617 0.94610779 1 0 0.117736 0 3.6868 0 0 0.085617 0 3.948861 0 0 0.090899 0 3.963609 0 0 0.063281 0.081715 0 3.93975 0
85
+ C C37 1 0.88759422 0.01519297 0.05343628 1 0 0.116059 0 3.69052 0 0 0.084848 0 3.951792 0 0 0.090097 0 3.966569 0 0 0.063473 0.080951 0 3.942664 0
86
+ C C38 1 0.73818095 0.15748606 0.81368772 1 0 0.317698 0 3.999687 0 0 0.297165 0 4.302224 0 0 0.319971 0 4.31751 0 0 0.146404 0.28107 0 4.291793 0
87
+ C C39 1 0.34388799 0.92473852 0.18668910 1 0 0.317695 0 3.997371 0 0 0.297207 0 4.300222 0 0 0.320015 0 4.315484 0 0 0.1461 0.281113 0 4.289807 0
88
+ C C40 1 0.17473791 0.09389144 0.68669160 1 0 0.317796 0 3.997242 0 0 0.297301 0 4.3001 0 0 0.320115 0 4.315344 0 0 0.146175 0.281215 0 4.289675 0
89
+ C C41 1 0.40748268 0.48818153 0.31367966 1 0 0.317751 0 3.999606 0 0 0.297225 0 4.302132 0 0 0.320041 0 4.317415 0 0 0.146414 0.281132 0 4.291694 0
90
+ C C42 1 0.15883973 0.23419827 0.44403803 1 0 0.319521 0 3.987913 0 0 0.29864 0 4.28888 0 0 0.321212 0 4.303338 0 0 0.148556 0.283605 0 4.278574 0
91
+ C C43 1 0.79014558 0.71457456 0.55602869 1 0 0.321432 0 3.985626 0 0 0.300721 0 4.286228 0 0 0.323289 0 4.300675 0 0 0.148667 0.285684 0 4.275939 0
92
+ C C44 1 0.96455556 0.54014810 0.05601529 1 0 0.321737 0 3.985379 0 0 0.30103 0 4.285969 0 0 0.323602 0 4.300403 0 0 0.148918 0.285994 0 4.275684 0
93
+ C C45 1 0.48419871 0.90884102 0.94403683 1 0 0.319532 0 3.988007 0 0 0.298648 0 4.288978 0 0 0.321217 0 4.303442 0 0 0.14854 0.283609 0 4.278673 0
94
+ C C46 1 0.70932711 0.31359281 0.20783045 1 0 0.315958 0 4.014897 0 0 0.297357 0 4.313662 0 0 0.3197 0 4.327828 0 0 0.151234 0.281846 0 4.304052 0
95
+ C C47 1 0.10549324 0.50198186 0.79211575 1 0 0.315714 0 4.016253 0 0 0.297141 0 4.314906 0 0 0.319492 0 4.329066 0 0 0.15119 0.28163 0 4.305309 0
96
+ C C48 1 0.75198169 0.85548558 0.29211508 1 0 0.315764 0 4.016013 0 0 0.297199 0 4.314657 0 0 0.319553 0 4.328814 0 0 0.151236 0.28169 0 4.30505 0
97
+ C C49 1 0.56359089 0.45932627 0.70782815 1 0 0.316042 0 4.014934 0 0 0.297447 0 4.313676 0 0 0.319794 0 4.327835 0 0 0.151308 0.281939 0 4.304074 0
98
+ S S50 1 0.60131346 0.08731245 0.80233785 1 0 -0.319369 0 2.201216 0 0 -0.284917 0 2.536486 0 0 -0.306113 0 2.533105 0 0 -0.131035 -0.268673 0 2.538616 0
99
+ S S51 1 0.28519704 0.79924758 0.19814921 1 0 -0.319399 0 2.20149 0 0 -0.28487 0 2.536847 0 0 -0.306112 0 2.533538 0 0 -0.130831 -0.268641 0 2.538985 0
100
+ S S52 1 0.04924523 0.03520014 0.69815197 1 0 -0.319436 0 2.201454 0 0 -0.284902 0 2.536816 0 0 -0.30616 0 2.533518 0 0 -0.130839 -0.268673 0 2.538948 0
101
+ S S53 1 0.33731282 0.35132402 0.30233380 1 0 -0.319419 0 2.201367 0 0 -0.284978 0 2.536655 0 0 -0.30618 0 2.533268 0 0 -0.131091 -0.268748 0 2.538783 0
102
+ S S54 1 0.22068430 0.10716764 0.37962791 1 0 -0.336165 0 2.216533 0 0 -0.304052 0 2.559326 0 0 -0.322613 0 2.553334 0 0 -0.14981 -0.292125 0 2.563591 0
103
+ S S55 1 0.72761425 0.84091489 0.62048860 1 0 -0.336943 0 2.214522 0 0 -0.304931 0 2.557166 0 0 -0.323437 0 2.551051 0 0 -0.149946 -0.293066 0 2.561533 0
104
+ S S56 1 0.09090788 0.47762150 0.12048468 1 0 -0.337058 0 2.214241 0 0 -0.305044 0 2.556859 0 0 -0.323548 0 2.550734 0 0 -0.149997 -0.293169 0 2.561224 0
105
+ S S57 1 0.35716905 0.97068143 0.87962470 1 0 -0.336161 0 2.216594 0 0 -0.304044 0 2.5594 0 0 -0.322606 0 2.553407 0 0 -0.149812 -0.292125 0 2.563659 0
106
+ S S58 1 0.85577845 0.37658397 0.23069423 1 0 -0.324985 0 2.151034 0 0 -0.292967 0 2.468874 0 0 -0.311908 0 2.464741 0 0 -0.134589 -0.279252 0 2.471716 0
107
+ S S59 1 0.14584937 0.62530679 0.76900941 1 0 -0.325155 0 2.150497 0 0 -0.293017 0 2.468162 0 0 -0.311984 0 2.464084 0 0 -0.134822 -0.279357 0 2.471084 0
108
+ S S60 1 0.87531042 0.89583024 0.26900640 1 0 -0.325174 0 2.150401 0 0 -0.293054 0 2.468057 0 0 -0.312023 0 2.463979 0 0 -0.134871 -0.279396 0 2.470982 0
109
+ S S61 1 0.62657900 0.60577862 0.73068839 1 0 -0.325037 0 2.150912 0 0 -0.293037 0 2.468784 0 0 -0.311979 0 2.464636 0 0 -0.13463 -0.279324 0 2.471627 0
110
+ N N62 1 0.64773003 0.14730219 0.50006368 1 0 0.284859 0 3.749399 0 0 0.350354 0 3.983516 0 0 0.35364 0 4.006696 0 0 -0.091484 0.347678 0 3.968037 0
111
+ N N63 1 0.39729994 0.39772800 0.00006411 1 0 0.284735 0 3.749419 0 0 0.35024 0 3.983542 0 0 0.353523 0 4.006728 0 0 -0.091524 0.347561 0 3.96806 0
112
+ N N64 1 0.82398133 0.32370862 0.50004157 1 0 -0.280564 0 3.20253 0 0 -0.212827 0 3.462834 0 0 -0.227431 0 3.479232 0 0 -0.310395 -0.203127 0 3.45126 0
113
+ N N65 1 0.57370768 0.57397917 0.00004243 1 0 -0.280536 0 3.202512 0 0 -0.212802 0 3.462813 0 0 -0.227408 0 3.479213 0 0 -0.310406 -0.203102 0 3.451238 0
114
+ N N66 1 0.30597807 0.80598297 0.49997737 1 0 0.321721 0 3.702719 0 0 0.367897 0 3.959786 0 0 0.372032 0 3.981208 0 0 -0.095522 0.364443 0 3.94519 0
115
+ N N67 1 0.05598481 0.05598000 0.99997818 1 0 0.321714 0 3.703003 0 0 0.367855 0 3.960054 0 0 0.371988 0 3.981473 0 0 -0.095544 0.3644 0 3.945462 0
116
+ N N68 1 0.13043820 0.63042844 0.49972333 1 0 -0.283968 0 3.224781 0 0 -0.218373 0 3.488319 0 0 -0.231739 0 3.503956 0 0 -0.312126 -0.21 0 3.47753 0
117
+ N N69 1 0.88043030 0.88043829 0.99972219 1 0 -0.283899 0 3.224912 0 0 -0.21827 0 3.488486 0 0 -0.23164 0 3.504125 0 0 -0.312049 -0.2099 0 3.477698 0
118
+ N N70 1 0.83834955 0.20703676 0.82231140 1 0 -0.550494 0 2.917017 0 0 -0.492197 0 3.19872 0 0 -0.516347 0 3.206302 0 0 -0.403668 -0.475153 0 3.19309 0
119
+ N N71 1 0.38485377 0.01617523 0.17794447 1 0 -0.550555 0 2.915573 0 0 -0.492374 0 3.197446 0 0 -0.516503 0 3.205035 0 0 -0.403499 -0.47535 0 3.191814 0
120
+ N N72 1 0.26617272 0.13485484 0.67794800 1 0 -0.550608 0 2.915503 0 0 -0.492431 0 3.197404 0 0 -0.516559 0 3.204975 0 0 -0.403554 -0.475407 0 3.191762 0
121
+ N N73 1 0.45703838 0.58835633 0.32230141 1 0 -0.550555 0 2.916896 0 0 -0.492265 0 3.198631 0 0 -0.516424 0 3.206213 0 0 -0.40365 -0.475216 0 3.19299 0
122
+ N N74 1 0.11202295 0.32509531 0.48834987 1 0 -0.540397 0 2.911267 0 0 -0.479233 0 3.185837 0 0 -0.502565 0 3.193587 0 0 -0.393077 -0.463243 0 3.179116 0
123
+ N N75 1 0.83655471 0.62336238 0.51155237 1 0 -0.541608 0 2.910954 0 0 -0.480545 0 3.185469 0 0 -0.503894 0 3.193208 0 0 -0.393064 -0.464544 0 3.17876 0
124
+ N N76 1 0.87334441 0.58654658 0.01153752 1 0 -0.541824 0 2.911147 0 0 -0.480769 0 3.18567 0 0 -0.504116 0 3.193393 0 0 -0.393244 -0.464771 0 3.178968 0
125
+ N N77 1 0.57509801 0.86202696 0.98835310 1 0 -0.540394 0 2.911273 0 0 -0.479222 0 3.185831 0 0 -0.502555 0 3.193587 0 0 -0.393057 -0.463234 0 3.179113 0
126
+ N N78 1 0.60236312 0.26873232 0.19121660 1 0 -0.554501 0 2.944435 0 0 -0.495765 0 3.226927 0 0 -0.518708 0 3.233216 0 0 -0.406386 -0.47955 0 3.222038 0
127
+ N N79 1 0.07711367 0.41180087 0.80888265 1 0 -0.554202 0 2.945186 0 0 -0.495411 0 3.227357 0 0 -0.518361 0 3.233654 0 0 -0.406198 -0.479159 0 3.22241 0
128
+ N N80 1 0.66180018 0.82710854 0.30888528 1 0 -0.554251 0 2.945044 0 0 -0.495463 0 3.227221 0 0 -0.518409 0 3.233506 0 0 -0.406202 -0.479208 0 3.222263 0
129
+ N N81 1 0.51873388 0.35236866 0.69121768 1 0 -0.554559 0 2.944602 0 0 -0.49583 0 3.227076 0 0 -0.518771 0 3.233358 0 0 -0.406426 -0.479615 0 3.222188 0
130
+ O O82 1 0.56425447 0.06381805 0.49998237 1 0 -0.509701 0 1.911663 0 0 -0.456977 0 2.163586 0 0 -0.483581 0 2.162448 0 0 -0.218001 -0.438092 0 2.164107 0
131
+ O O83 1 0.31381523 0.31424997 0.99997957 1 0 -0.5096 0 1.911668 0 0 -0.456876 0 2.163571 0 0 -0.483474 0 2.162437 0 0 -0.217946 -0.437986 0 2.164082 0
132
+ O O84 1 0.38926716 0.88922642 0.50014473 1 0 -0.546664 0 2.003635 0 0 -0.483866 0 2.2685 0 0 -0.510419 0 2.266001 0 0 -0.223458 -0.464995 0 2.269683 0
133
+ O O85 1 0.13922858 0.13926496 0.00014316 1 0 -0.546637 0 2.003711 0 0 -0.483889 0 2.26867 0 0 -0.510434 0 2.266167 0 0 -0.223491 -0.465 0 2.269819 0
qmof_database/relaxed_structures/qmof-8c2e3e2.cif ADDED
@@ -0,0 +1,205 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH9C24Br2N(O2F)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 21.57194214
5
+ _cell_length_b 21.68134899
6
+ _cell_length_c 21.90710374
7
+ _cell_angle_alpha 60.41079341
8
+ _cell_angle_beta 63.72385404
9
+ _cell_angle_gamma 89.99554524
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH9C24Br2N(O2F)2
12
+ _chemical_formula_sum 'Zn4 H36 C96 Br8 N4 O16 F8'
13
+ _cell_volume 7669.12695085
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 0.53867003 0.04267058 0.91434950 1 1.306441 0 0.666635 0.856416 0 2.372416 0
35
+ Zn Zn1 1 0.46133479 0.95722730 0.08561357 1 1.315346 0 0.663342 0.856237 0 2.372483 0
36
+ Zn Zn2 1 0.96258248 0.45758374 0.08469295 1 1.312494 0 0.667066 0.835116 0 2.411058 0
37
+ Zn Zn3 1 0.03738385 0.54211883 0.91542928 1 1.299904 0 0.663745 0.832389 0 2.41834 0
38
+ H H4 1 0.80897678 0.39329285 0.21386445 1 0.144107 0 0.136559 0.119011 0 0.960143 0
39
+ H H5 1 0.73268017 0.31753271 0.36563822 1 0.08739 0 0.11789 0.127388 0 0.986579 0
40
+ H H6 1 0.56962434 0.18766044 0.62568918 1 0.12196 0 0.124268 0.158359 0 0.970873 0
41
+ H H7 1 0.77057962 0.18569069 0.62832977 1 0.103671 0 0.123218 0.157428 0 0.97873 0
42
+ H H8 1 0.82105494 0.25035393 0.49942091 1 0.084768 0 0.111265 0.111741 0 0.99949 0
43
+ H H9 1 0.67908805 0.25173555 0.49724845 1 0.054639 0 0.111845 0.10945 0 0.988005 0
44
+ H H10 1 0.19018578 0.60670828 0.78650487 1 0.149989 0 0.136395 0.119688 0 0.9637 0
45
+ H H11 1 0.26690843 0.68267400 0.63446329 1 0.075393 0 0.117994 0.127437 0 0.985962 0
46
+ H H12 1 0.43017872 0.81258501 0.37494959 1 0.107569 0 0.124309 0.158048 0 0.971981 0
47
+ H H13 1 0.22930144 0.81380074 0.37226334 1 0.089655 0 0.123384 0.157559 0 0.978094 0
48
+ H H14 1 0.17891400 0.74969245 0.50047621 1 0.082751 0 0.111261 0.111577 0 1.000868 0
49
+ H H15 1 0.32057298 0.74822579 0.50336813 1 0.051274 0 0.111758 0.108886 0 0.989112 0
50
+ H H16 1 0.57933209 0.07397901 0.13066466 1 0.098825 0 0.104454 0.1139 0 1.004875 0
51
+ H H17 1 0.61432299 0.10557004 0.20745189 1 0.085571 0 0.105269 0.121658 0 0.990373 0
52
+ H H18 1 0.69784417 0.20337580 0.86945045 1 0.10756 0 0.094529 0.106716 0 1.048707 0
53
+ H H19 1 0.91941341 0.42548674 0.87106116 1 0.087319 0 0.104708 0.114495 0 1.001731 0
54
+ H H20 1 0.88438166 0.39381968 0.79400783 1 0.095178 0 0.106408 0.124206 0 0.987744 0
55
+ H H21 1 0.80099959 0.29524796 0.13234104 1 0.091596 0 0.092725 0.102753 0 1.053728 0
56
+ H H22 1 0.30112933 0.79488866 0.13153798 1 0.087663 0 0.104784 0.114194 0 1.003652 0
57
+ H H23 1 0.19674050 0.68695391 0.20667502 1 0.0783 0 0.105944 0.123257 0 0.988584 0
58
+ H H24 1 0.42104986 0.92620426 0.87035304 1 0.11673 0 0.094311 0.106506 0 1.049091 0
59
+ H H25 1 0.20064100 0.70628343 0.86588161 1 0.079563 0 0.102783 0.109764 0 1.009359 0
60
+ H H26 1 0.30480075 0.81374498 0.79100269 1 0.074964 0 0.104588 0.121522 0 0.992679 0
61
+ H H27 1 0.08093161 0.57410892 0.12716555 1 0.130565 0 0.094386 0.106711 0 1.048486 0
62
+ H H28 1 0.30058303 0.07327985 0.13196579 1 0.089756 0 0.104707 0.114133 0 1.003256 0
63
+ H H29 1 0.19566059 0.10582821 0.20690484 1 0.081391 0 0.105788 0.123072 0 0.988867 0
64
+ H H30 1 0.42116911 0.20282083 0.87079833 1 0.125184 0 0.094191 0.106029 0 1.049135 0
65
+ H H31 1 0.20050119 0.42702165 0.86571779 1 0.100355 0 0.102769 0.10993 0 1.008414 0
66
+ H H32 1 0.30489307 0.39435528 0.79103796 1 0.084762 0 0.104441 0.121455 0 0.99255 0
67
+ H H33 1 0.08017246 0.29825587 0.12698752 1 0.121181 0 0.094237 0.107061 0 1.048143 0
68
+ H H34 1 0.57869144 0.79497952 0.13091473 1 0.111612 0 0.104692 0.114287 0 1.004966 0
69
+ H H35 1 0.61320948 0.68635187 0.20774676 1 0.102015 0 0.105167 0.121786 0 0.990764 0
70
+ H H36 1 0.69725124 0.92607019 0.86969604 1 0.108415 0 0.094204 0.106304 0 1.049366 0
71
+ H H37 1 0.91856609 0.70202161 0.87161713 1 0.11069 0 0.104895 0.114733 0 1.002565 0
72
+ H H38 1 0.88357253 0.81055676 0.79446510 1 0.074796 0 0.106052 0.124033 0 0.988746 0
73
+ H H39 1 0.80004233 0.57162000 0.13290851 1 0.128597 0 0.09256 0.102398 0 1.054027 0
74
+ C C40 1 0.41430518 0.91358430 0.00132395 1 1.596173 0 0.217403 0.600699 0 4.157097 0
75
+ C C41 1 0.41421045 0.08477500 0.00182851 1 1.564581 0 0.217791 0.601883 0 4.152975 0
76
+ C C42 1 0.58518731 0.08562518 0.99988048 1 1.562261 0 0.214929 0.596807 0 4.161546 0
77
+ C C43 1 0.58479086 0.91398318 0.00017218 1 1.555679 0 0.215224 0.596531 0 4.161991 0
78
+ C C44 1 0.08796239 0.41691857 0.99494215 1 1.562965 0 0.216418 0.599059 0 4.156406 0
79
+ C C45 1 0.08802814 0.58759255 0.99519081 1 1.552357 0 0.216784 0.599452 0 4.154897 0
80
+ C C46 1 0.91245460 0.58331989 0.00348711 1 1.558768 0 0.216654 0.598876 0 4.156776 0
81
+ C C47 1 0.91298179 0.41299298 0.00291691 1 1.569445 0 0.215516 0.597148 0 4.159749 0
82
+ C C48 1 0.83261106 0.37381530 0.25259967 1 0.488577 0 0.059752 0.110911 0 3.917581 0
83
+ C C49 1 0.79110367 0.33181281 0.33677165 1 0.002412 0 -0.077589 -0.17224 0 3.950443 0
84
+ C C50 1 0.82424598 0.30785182 0.38449873 1 0.001538 0 0.004422 0.05941 0 4.056975 0
85
+ C C51 1 0.89967784 0.32935054 0.34111401 1 0.57798 0 0.10784 0.089033 0 4.033253 0
86
+ C C52 1 0.93775505 0.37184818 0.25593007 1 1.234002 0 0.244279 0.336915 0 4.097413 0
87
+ C C53 1 0.78638146 0.26356296 0.47318452 1 -0.006682 0 -0.071131 -0.089381 0 3.942966 0
88
+ C C54 1 0.71412916 0.23871004 0.52311856 1 0.046383 0 -0.068627 -0.104775 0 3.916645 0
89
+ C C55 1 0.60094301 0.17237582 0.65589604 1 0.162442 0 -0.09199 -0.325926 0 3.920776 0
90
+ C C56 1 0.67664459 0.19420050 0.61200467 1 -0.089584 0 0.017481 0.207486 0 4.043405 0
91
+ C C57 1 0.71226435 0.17161474 0.65671343 1 0.055193 0 -0.091824 -0.321708 0 3.914794 0
92
+ C C58 1 0.67062593 0.12934769 0.74092993 1 1.13557 0 0.248984 0.474839 0 4.061072 0
93
+ C C59 1 0.56577019 0.13002950 0.74036702 1 1.057314 0 0.251254 0.479652 0 4.057456 0
94
+ C C60 1 0.16684736 0.62621358 0.74746990 1 0.555693 0 0.058623 0.107071 0 3.92455 0
95
+ C C61 1 0.20848639 0.66825781 0.66332117 1 -0.043369 0 -0.079096 -0.174252 0 3.955285 0
96
+ C C62 1 0.17541042 0.69215880 0.61553935 1 0.006095 0 0.003191 0.058017 0 4.06493 0
97
+ C C63 1 0.10001135 0.67061780 0.65871188 1 0.563958 0 0.107122 0.088128 0 4.034163 0
98
+ C C64 1 0.06184802 0.62804420 0.74387885 1 1.238332 0 0.244716 0.335958 0 4.101284 0
99
+ C C65 1 0.21341412 0.73645292 0.52692568 1 0.014879 0 -0.071257 -0.089657 0 3.948906 0
100
+ C C66 1 0.28567825 0.76126620 0.47730723 1 -0.012538 0 -0.06969 -0.106596 0 3.921129 0
101
+ C C67 1 0.39891806 0.82772952 0.34467093 1 0.053514 0 -0.093245 -0.327196 0 3.924085 0
102
+ C C68 1 0.32324640 0.80573092 0.38849092 1 0.055259 0 0.016548 0.206676 0 4.048194 0
103
+ C C69 1 0.28762143 0.82807702 0.34381440 1 0.131257 0 -0.092667 -0.323519 0 3.915904 0
104
+ C C70 1 0.32928769 0.87027262 0.25960904 1 1.065952 0 0.249222 0.474607 0 4.064539 0
105
+ C C71 1 0.43405469 0.87006184 0.26019578 1 1.076699 0 0.251841 0.47874 0 4.062662 0
106
+ C C72 1 0.62352280 0.12068061 0.07387236 1 -0.032947 0 -0.079079 -0.137557 0 3.924084 0
107
+ C C73 1 0.66878677 0.16585690 0.07512941 1 0.000993 0 -0.006215 0.088871 0 4.042795 0
108
+ C C74 1 0.65839840 0.15219280 0.15047489 1 -0.029741 0 -0.096605 -0.189529 0 3.995358 0
109
+ C C75 1 0.69066495 0.19397726 0.92606402 1 -0.037364 0 -0.084253 -0.131256 0 3.928803 0
110
+ C C76 1 0.73724191 0.24063394 0.92433896 1 0.019784 0 -0.011709 0.029509 0 4.019915 0
111
+ C C77 1 0.79611745 0.30271670 0.85055228 1 -0.096749 0 -0.014423 0.075587 0 3.959889 0
112
+ C C78 1 0.87520040 0.37874321 0.92781644 1 0.021406 0 -0.078486 -0.135656 0 3.916876 0
113
+ C C79 1 0.83000942 0.33361603 0.92636887 1 -0.001254 0 -0.005943 0.089519 0 4.039641 0
114
+ C C80 1 0.84036559 0.34716965 0.85105854 1 0.01139 0 -0.097217 -0.193569 0 3.993804 0
115
+ C C81 1 0.80803305 0.30504244 0.07564831 1 0.027865 0 -0.087272 -0.135114 0 3.941392 0
116
+ C C82 1 0.76154118 0.25856175 0.07718323 1 0.032874 0 -0.012829 0.029889 0 4.023587 0
117
+ C C83 1 0.70273466 0.19650981 0.15097518 1 -0.116264 0 -0.014643 0.074719 0 3.963914 0
118
+ C C84 1 0.63429321 0.13465172 0.99999139 1 0.018079 0 -0.015306 -0.014674 0 3.982722 0
119
+ C C85 1 0.72652328 0.22681893 0.99999438 1 0.04095 0 0.005949 0.009897 0 3.908593 0
120
+ C C86 1 0.86429119 0.36451528 0.00188678 1 -0.068281 0 -0.016726 -0.019252 0 3.990392 0
121
+ C C87 1 0.77226394 0.27258259 0.00146107 1 -0.054589 0 0.007023 0.012583 0 3.904756 0
122
+ C C88 1 0.30898501 0.80509033 0.07429475 1 -0.031083 0 -0.078944 -0.137474 0 3.919574 0
123
+ C C89 1 0.26303760 0.75914153 0.07449121 1 -0.053242 0 -0.00683 0.08726 0 4.043091 0
124
+ C C90 1 0.20497067 0.69768381 0.14912438 1 0.107004 0 -0.097837 -0.192535 0 3.994876 0
125
+ C C91 1 0.37677063 0.87930477 0.92648595 1 -0.027049 0 -0.085042 -0.1325 0 3.932822 0
126
+ C C92 1 0.33227176 0.83496151 0.92367885 1 0.057868 0 -0.012081 0.029625 0 4.019701 0
127
+ C C93 1 0.34105237 0.84714542 0.84917952 1 -0.169973 0 -0.01401 0.076073 0 3.962306 0
128
+ C C94 1 0.19294029 0.69564893 0.92321446 1 0.01175 0 -0.080769 -0.140225 0 3.933501 0
129
+ C C95 1 0.23877406 0.74148426 0.92317598 1 -0.035342 0 -0.006707 0.089031 0 4.045742 0
130
+ C C96 1 0.29675793 0.80294296 0.84850697 1 0.068612 0 -0.099438 -0.19574 0 4.002036 0
131
+ C C97 1 0.12520438 0.62102659 0.07102722 1 -0.032269 0 -0.084696 -0.131375 0 3.928663 0
132
+ C C98 1 0.16963193 0.66536270 0.07397395 1 0.011107 0 -0.011718 0.029714 0 4.020366 0
133
+ C C99 1 0.16085347 0.65322780 0.14848547 1 -0.124877 0 -0.013796 0.074207 0 3.963394 0
134
+ C C100 1 0.36541435 0.86461416 0.00091529 1 0.001782 0 -0.015059 -0.014047 0 3.982131 0
135
+ C C101 1 0.27418260 0.77352464 0.99873942 1 -0.005568 0 0.006653 0.012669 0 3.903659 0
136
+ C C102 1 0.13663102 0.63595493 0.99644625 1 -0.026836 0 -0.017576 -0.017969 0 3.987715 0
137
+ C C103 1 0.22766405 0.72690159 0.99897784 1 -0.043065 0 0.006605 0.013441 0 3.902966 0
138
+ C C104 1 0.30855380 0.12022386 0.07467573 1 -0.048241 0 -0.078792 -0.137127 0 3.918896 0
139
+ C C105 1 0.26250331 0.16587941 0.07475277 1 -0.010206 0 -0.007163 0.087576 0 4.04325 0
140
+ C C106 1 0.20407326 0.15263190 0.14931813 1 0.039176 0 -0.096527 -0.191359 0 3.993448 0
141
+ C C107 1 0.37670652 0.19364784 0.92686780 1 -0.016638 0 -0.084588 -0.130655 0 3.929584 0
142
+ C C108 1 0.33212835 0.24071941 0.92394757 1 0.030357 0 -0.012029 0.030121 0 4.020397 0
143
+ C C109 1 0.34109867 0.30293446 0.84938134 1 -0.160797 0 -0.014285 0.075821 0 3.96231 0
144
+ C C110 1 0.19265894 0.38037435 0.92309333 1 -0.006242 0 -0.081519 -0.140867 0 3.932144 0
145
+ C C111 1 0.23846747 0.33453795 0.92317643 1 -0.021501 0 -0.005533 0.090963 0 4.045612 0
146
+ C C112 1 0.29669752 0.34770959 0.84858384 1 0.055063 0 -0.099297 -0.195756 0 4.001764 0
147
+ C C113 1 0.12455883 0.30735723 0.07090205 1 -0.033982 0 -0.085051 -0.132375 0 3.927715 0
148
+ C C114 1 0.16887446 0.25996896 0.07396533 1 0.007569 0 -0.011882 0.029786 0 4.019772 0
149
+ C C115 1 0.15976097 0.19754397 0.14855341 1 -0.143052 0 -0.014598 0.074295 0 3.962247 0
150
+ C C116 1 0.36520861 0.13404373 0.00134795 1 0.039912 0 -0.015771 -0.015856 0 3.979705 0
151
+ C C117 1 0.27378519 0.22711040 0.99894069 1 0.006602 0 0.006359 0.010637 0 3.906336 0
152
+ C C118 1 0.13628702 0.36703444 0.99626208 1 0.032518 0 -0.01684 -0.017852 0 3.98778 0
153
+ C C119 1 0.22717134 0.27341240 0.99903608 1 -0.042732 0 0.006886 0.012507 0 3.906731 0
154
+ C C120 1 0.62287092 0.80486338 0.07414129 1 -0.042723 0 -0.0792 -0.138232 0 3.925473 0
155
+ C C121 1 0.66797669 0.75826792 0.07545063 1 0.012026 0 -0.00608 0.089309 0 4.044303 0
156
+ C C122 1 0.65737617 0.69660637 0.15081190 1 -0.059892 0 -0.096554 -0.190326 0 3.996766 0
157
+ C C123 1 0.69001263 0.87896813 0.92633530 1 -0.021491 0 -0.084028 -0.131856 0 3.928263 0
158
+ C C124 1 0.73647425 0.83388801 0.92465749 1 0.06409 0 -0.011504 0.030943 0 4.01887 0
159
+ C C125 1 0.79534001 0.84533261 0.85091072 1 -0.085956 0 -0.014693 0.07534 0 3.960454 0
160
+ C C126 1 0.87433451 0.69215058 0.92835853 1 -0.000759 0 -0.079095 -0.136681 0 3.917288 0
161
+ C C127 1 0.82911415 0.73871017 0.92684731 1 -0.028225 0 -0.00518 0.090713 0 4.038147 0
162
+ C C128 1 0.83953861 0.80031102 0.85149282 1 -0.001146 0 -0.097196 -0.194018 0 3.994337 0
163
+ C C129 1 0.80706714 0.61835114 0.07619163 1 -0.068773 0 -0.086669 -0.134605 0 3.940888 0
164
+ C C130 1 0.76048748 0.66323902 0.07766291 1 0.03695 0 -0.012951 0.030294 0 4.023479 0
165
+ C C131 1 0.70152949 0.65160460 0.15139676 1 -0.102677 0 -0.015161 0.074764 0 3.962512 0
166
+ C C132 1 0.63372630 0.86466903 0.00024199 1 0.00614 0 -0.014786 -0.013533 0 3.98139 0
167
+ C C133 1 0.72569118 0.77218790 0.00034145 1 -0.004686 0 0.005679 0.009546 0 3.909325 0
168
+ C C134 1 0.86347324 0.63255083 0.00245696 1 0.027202 0 -0.017208 -0.019037 0 3.989755 0
169
+ C C135 1 0.77132866 0.72485048 0.00190080 1 -0.027509 0 0.006492 0.010899 0 3.906466 0
170
+ Br Br136 1 0.68545109 0.17446024 0.25402945 1 -0.094956 0 -0.007798 -0.105039 0 1.333646 0
171
+ Br Br137 1 0.81361284 0.32466135 0.74750513 1 -0.088911 0 -0.003256 -0.098891 0 1.330141 0
172
+ Br Br138 1 0.08514413 0.57206163 0.25069580 1 -0.088413 0 -0.001524 -0.096629 0 1.332795 0
173
+ Br Br139 1 0.41722286 0.92785235 0.74693888 1 -0.090214 0 -0.005099 -0.10114 0 1.33255 0
174
+ Br Br140 1 0.08310425 0.17601702 0.25063833 1 -0.092202 0 -0.001544 -0.096686 0 1.332903 0
175
+ Br Br141 1 0.41774075 0.32450609 0.74724944 1 -0.087121 0 -0.005176 -0.10128 0 1.333029 0
176
+ Br Br142 1 0.68358284 0.57037237 0.25455097 1 -0.096814 0 -0.007569 -0.104826 0 1.331725 0
177
+ Br Br143 1 0.81296497 0.92618423 0.74778485 1 -0.089356 0 -0.00288 -0.098605 0 1.330703 0
178
+ N N144 1 0.90559287 0.39364043 0.21257074 1 -1.267566 0 -0.309876 -0.266071 0 3.494988 0
179
+ N N145 1 0.59849798 0.10800553 0.78386099 1 -1.285971 0 -0.309597 -0.386062 0 3.405152 0
180
+ N N146 1 0.09392120 0.60633840 0.78725767 1 -1.29518 0 -0.30865 -0.260569 0 3.49577 0
181
+ N N147 1 0.40135952 0.89179248 0.21672783 1 -1.290009 0 -0.309143 -0.384379 0 3.407449 0
182
+ O O148 1 0.46422543 0.96711109 0.93224559 1 -1.175979 0 -0.318256 -0.546991 0 2.334235 0
183
+ O O149 1 0.40170755 0.89760501 0.07077753 1 -1.161341 0 -0.321748 -0.556244 0 2.338644 0
184
+ O O150 1 0.40153906 0.03142936 0.07130317 1 -1.163645 0 -0.322446 -0.557008 0 2.339153 0
185
+ O O151 1 0.46428332 0.10028843 0.93276796 1 -1.173867 0 -0.317569 -0.546791 0 2.334543 0
186
+ O O152 1 0.53511093 0.03228529 0.06915792 1 -1.163441 0 -0.320863 -0.555549 0 2.34078 0
187
+ O O153 1 0.59767573 0.10131294 0.93062784 1 -1.156601 0 -0.316638 -0.543612 0 2.338286 0
188
+ O O154 1 0.59723017 0.96738943 0.93094264 1 -1.163195 0 -0.316894 -0.543401 0 2.339151 0
189
+ O O155 1 0.53488701 0.89833238 0.06947652 1 -1.166441 0 -0.320806 -0.555385 0 2.340073 0
190
+ O O156 1 0.03653936 0.40067348 0.06369641 1 -1.169677 0 -0.316145 -0.543418 0 2.339121 0
191
+ O O157 1 0.10205276 0.47151398 0.92533554 1 -1.176691 0 -0.322175 -0.555466 0 2.31822 0
192
+ O O158 1 0.10210291 0.60244214 0.92558696 1 -1.159264 0 -0.321797 -0.555533 0 2.319003 0
193
+ O O159 1 0.03639379 0.53545862 0.06392533 1 -1.152978 0 -0.316665 -0.543853 0 2.335958 0
194
+ O O160 1 0.96420238 0.60015664 0.93452982 1 -1.172708 0 -0.32093 -0.55449 0 2.343258 0
195
+ O O161 1 0.89866841 0.52878140 0.07287460 1 -1.170417 0 -0.317024 -0.542956 0 2.312906 0
196
+ O O162 1 0.89920042 0.39822619 0.07232498 1 -1.161191 0 -0.316972 -0.542755 0 2.315102 0
197
+ O O163 1 0.96444805 0.46527502 0.93395499 1 -1.172732 0 -0.320355 -0.553126 0 2.344307 0
198
+ F F164 1 0.00957211 0.39152745 0.21618511 1 -0.632819 0 -0.054866 -0.09424 0 1.376751 0
199
+ F F165 1 0.93697536 0.30957866 0.38047609 1 -0.619984 0 -0.08162 -0.100991 0 1.366359 0
200
+ F F166 1 0.70328924 0.10717045 0.78459384 1 -0.626345 0 -0.058766 -0.114068 0 1.356585 0
201
+ F F167 1 0.49381405 0.10882270 0.78309585 1 -0.6303 0 -0.0581 -0.114429 0 1.352294 0
202
+ F F168 1 0.98999491 0.60829099 0.78342313 1 -0.626186 0 -0.056451 -0.095775 0 1.374285 0
203
+ F F169 1 0.06285666 0.69043577 0.61915936 1 -0.616698 0 -0.082145 -0.101535 0 1.363144 0
204
+ F F170 1 0.29649208 0.89208093 0.21604324 1 -0.621243 0 -0.060078 -0.11493 0 1.356671 0
205
+ F F171 1 0.50605015 0.89148295 0.21758915 1 -0.627932 0 -0.059241 -0.11506 0 1.350134 0
qmof_database/relaxed_structures/qmof-8cadfa4.cif ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH27C32N2O10F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.06269356
5
+ _cell_length_b 12.87686941
6
+ _cell_length_c 23.49987878
7
+ _cell_angle_alpha 88.20680251
8
+ _cell_angle_beta 86.49508431
9
+ _cell_angle_gamma 86.42842403
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH27C32N2O10F
12
+ _chemical_formula_sum 'Zn2 H54 C64 N4 O20 F2'
13
+ _cell_volume 3634.94174874
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 0.62844332 0.50619094 0.50401018 1 1.311614 0 0.687741 0.90062 0 2.254226 0
35
+ Zn Zn1 1 0.38420756 0.48157683 0.50106068 1 1.316256 0 0.688802 0.885613 0 2.304164 0
36
+ H H2 1 0.69381853 0.70582407 0.93404685 1 0.129937 0 0.119999 0.124814 0 0.974931 0
37
+ H H3 1 0.35056261 0.66047341 0.66731216 1 0.09212 0 0.111106 0.116232 0 0.986535 0
38
+ H H4 1 0.42833890 0.69621082 0.23367876 1 0.09543 0 0.119316 0.148501 0 0.968118 0
39
+ H H5 1 0.56474533 0.43234588 0.80099746 1 0.096546 0 0.117812 0.146034 0 0.971428 0
40
+ H H6 1 0.38817962 0.18612500 0.50438269 1 0.116593 0 0.108545 0.121784 0 1.018094 0
41
+ H H7 1 0.63524566 0.80613668 0.49800480 1 0.111726 0 0.107076 0.119994 0 1.028181 0
42
+ H H8 1 0.68685325 0.58000966 0.62480792 1 0.143755 0 0.102949 0.079596 0 1.033892 0
43
+ H H9 1 0.81114733 0.64885126 0.61271768 1 0.040477 0 0.102157 0.06201 0 0.968237 0
44
+ H H10 1 0.89251091 0.55773052 0.69768516 1 0.002793 0 0.086662 0.11574 0 1.005467 0
45
+ H H11 1 0.75992031 0.61816377 0.71898850 1 0.066558 0 0.098352 0.140517 0 0.985769 0
46
+ H H12 1 0.77349807 0.48197767 0.70771659 1 0.024945 0 0.090704 0.128599 0 1.007621 0
47
+ H H13 1 0.22011497 0.46817937 0.07087525 1 0.131733 0 0.11993 0.12478 0 0.975636 0
48
+ H H14 1 0.26561244 0.67773606 0.41070533 1 0.144712 0 0.106605 0.091223 0 1.009618 0
49
+ H H15 1 0.11882519 0.68373526 0.42360034 1 0.053672 0 0.097762 0.056498 0 1.017837 0
50
+ H H16 1 0.09534203 0.61771916 0.32517031 1 0.017898 0 0.085102 0.11278 0 1.01931 0
51
+ H H17 1 0.17869469 0.72747871 0.31969321 1 0.015501 0 0.095383 0.130805 0 0.987958 0
52
+ H H18 1 0.24189895 0.59942029 0.31389639 1 0.068695 0 0.094683 0.137812 0 1.006618 0
53
+ H H19 1 0.82508539 0.58245791 0.34168118 1 0.069962 0 0.106209 0.068203 0 0.957244 0
54
+ H H20 1 0.88518578 0.69944656 0.36045713 1 0.039624 0 0.095958 0.046431 0 1.000635 0
55
+ H H21 1 0.70098770 0.79838087 0.35561198 1 0.026767 0 0.091179 0.124224 0 1.010921 0
56
+ H H22 1 0.73446739 0.73305600 0.29045421 1 0.049253 0 0.096938 0.134592 0 0.983312 0
57
+ H H23 1 0.63735135 0.68153173 0.34240429 1 0.074711 0 0.090194 0.132039 0 1.052259 0
58
+ H H24 1 0.01887384 0.41689258 0.61557270 1 0.107018 0 0.113308 0.13369 0 1.032682 0
59
+ H H25 1 0.13712572 0.30476063 0.65431722 1 0.036045 0 0.098069 0.050702 0 0.991063 0
60
+ H H26 1 0.19718955 0.42386794 0.66940517 1 0.06218 0 0.104676 0.066172 0 0.964178 0
61
+ H H27 1 0.38759617 0.32773806 0.66565617 1 0.093841 0 0.094077 0.1373 0 1.018904 0
62
+ H H28 1 0.29549339 0.27393639 0.71936335 1 0.008704 0 0.095815 0.129176 0 0.988868 0
63
+ H H29 1 0.32511461 0.21007002 0.65344739 1 0.040812 0 0.094002 0.128217 0 1.006404 0
64
+ H H30 1 0.80779852 0.14927337 0.42732577 1 0.044114 0 0.094376 0.046709 0 0.985822 0
65
+ H H31 1 0.90766341 0.09757524 0.47540849 1 0.038392 0 0.092227 0.045923 0 1.010066 0
66
+ H H32 1 0.93329984 0.28294377 0.50495839 1 0.042154 0 0.08625 0.122333 0 1.019742 0
67
+ H H33 1 0.97405811 0.26183558 0.43191523 1 0.026641 0 0.087628 0.118811 0 0.99969 0
68
+ H H34 1 0.84328810 0.32932384 0.45128857 1 0.062742 0 0.087343 0.13149 0 1.014175 0
69
+ H H35 1 0.99161513 0.58351147 0.39539196 1 0.095836 0 0.108081 0.119296 0 1.080656 0
70
+ H H36 1 0.11982370 0.89200886 0.54593635 1 0.05125 0 0.094473 0.050831 0 1.006254 0
71
+ H H37 1 0.23286330 0.85501099 0.58926138 1 0.033104 0 0.094569 0.046387 0 0.996304 0
72
+ H H38 1 0.20188384 0.66652697 0.57723082 1 0.04723 0 0.089731 0.134696 0 1.015547 0
73
+ H H39 1 0.07719735 0.73373291 0.60575624 1 0.02924 0 0.087495 0.11828 0 0.999486 0
74
+ H H40 1 0.09058737 0.70169803 0.53259709 1 0.029732 0 0.082669 0.113134 0 1.037603 0
75
+ H H41 1 0.28485343 0.14202271 0.57042327 1 0.045828 0 0.096058 0.056701 0 1.025348 0
76
+ H H42 1 0.22457801 0.02590756 0.59697012 1 0.02602 0 0.089285 0.036944 0 1.010121 0
77
+ H H43 1 0.04913162 0.08029540 0.54711704 1 0.026277 0 0.092212 0.124692 0 1.008161 0
78
+ H H44 1 0.08067951 0.17532444 0.59582030 1 0.035669 0 0.090205 0.12058 0 1.009211 0
79
+ H H45 1 0.11093567 0.19629368 0.52149505 1 0.040333 0 0.092484 0.129695 0 1.001814 0
80
+ H H46 1 0.70846374 0.69530730 0.04113673 1 0.130962 0 0.119104 0.123753 0 0.978523 0
81
+ H H47 1 0.81626868 0.97156075 0.41738274 1 0.01586 0 0.091008 0.04017 0 1.004253 0
82
+ H H48 1 0.75131362 0.85378963 0.43651829 1 0.054068 0 0.093694 0.051489 0 1.033343 0
83
+ H H49 1 0.91270690 0.79407118 0.49446277 1 0.022434 0 0.08967 0.126259 0 1.002964 0
84
+ H H50 1 0.95787285 0.82070929 0.42224569 1 0.006428 0 0.088546 0.118249 0 1.01386 0
85
+ H H51 1 0.97874883 0.91144720 0.47539752 1 0.047314 0 0.092953 0.12663 0 1.008324 0
86
+ H H52 1 0.20635039 0.47701887 0.96362497 1 0.131955 0 0.119578 0.125513 0 0.975565 0
87
+ H H53 1 0.56768229 0.38559874 0.20062034 1 0.051602 0 0.108817 0.11707 0 0.984534 0
88
+ H H54 1 0.33804819 0.69854046 0.77175888 1 0.056419 0 0.110904 0.121909 0 0.979235 0
89
+ H H55 1 0.58208010 0.35206588 0.30528728 1 0.060126 0 0.113289 0.115848 0 0.972066 0
90
+ C C56 1 0.46976123 0.69032927 0.49658121 1 1.611315 0 0.217613 0.61192 0 4.140122 0
91
+ C C57 1 0.52551569 0.46601004 0.71406604 1 0.421836 0 0.109815 0.288041 0 4.048144 0
92
+ C C58 1 0.46228083 0.62066151 0.24871023 1 0.079846 0 -0.09273 -0.28006 0 3.987489 0
93
+ C C59 1 0.51836450 0.48388007 0.77212222 1 0.057182 0 -0.095351 -0.287646 0 3.979314 0
94
+ C C60 1 0.49719425 0.54202598 0.21119317 1 0.321581 0 0.084663 0.203711 0 4.053855 0
95
+ C C61 1 0.45121893 0.56846274 0.79214178 1 0.316593 0 0.089078 0.21527 0 4.041258 0
96
+ C C62 1 0.56340639 0.18371965 0.50740457 1 -0.020561 0 -0.021493 -0.109878 0 3.949346 0
97
+ C C63 1 0.45978375 0.80725089 0.49774876 1 -0.037583 0 -0.022525 -0.107043 0 3.959974 0
98
+ C C64 1 0.35750641 0.97629052 0.50575737 1 0.536862 0 0.067566 0.08366 0 4.043838 0
99
+ C C65 1 0.66505479 0.01425094 0.50150545 1 0.419955 0 0.067552 0.082577 0 4.039002 0
100
+ C C66 1 0.35665115 0.86821165 0.50220691 1 0.496357 0 0.075444 0.124241 0 4.060336 0
101
+ C C67 1 0.55524504 0.30074688 0.50913564 1 1.590796 0 0.220962 0.620257 0 4.126189 0
102
+ C C68 1 0.66618219 0.12183085 0.50647354 1 0.58117 0 0.07769 0.129544 0 4.066736 0
103
+ C C69 1 0.55911235 0.85579159 0.49791488 1 -0.036314 0 -0.093521 -0.138116 0 3.982595 0
104
+ C C70 1 0.46391742 0.13598178 0.50528559 1 -0.065899 0 -0.089664 -0.13261 0 3.974682 0
105
+ C C71 1 0.51626675 0.48681638 0.39216335 1 1.631118 0 0.215901 0.610718 0 4.207262 0
106
+ C C72 1 0.47673344 0.51209335 0.61193333 1 1.628078 0 0.214167 0.60123 0 4.196458 0
107
+ C C73 1 0.56265993 0.96460228 0.50022526 1 0.007901 0 -0.019496 -0.002071 0 4.049169 0
108
+ C C74 1 0.45988752 0.02691141 0.50354441 1 0.038101 0 -0.019057 -0.005186 0 4.04791 0
109
+ C C75 1 0.05476184 0.44093988 0.57415300 1 0.051922 0 -0.110633 -0.318497 0 4.014044 0
110
+ C C76 1 0.95893339 0.56221536 0.43779224 1 0.032215 0 -0.115788 -0.329517 0 4.042866 0
111
+ C C77 1 0.16620304 0.42169032 0.55815807 1 0.975817 0 0.206895 0.393556 0 4.093316 0
112
+ C C78 1 0.54110432 0.44583398 0.23091768 1 0.039619 0 -0.090708 -0.171494 0 3.999435 0
113
+ C C79 1 0.84763712 0.58166542 0.45389345 1 0.991876 0 0.202917 0.392219 0 4.093618 0
114
+ C C80 1 0.14844320 0.50457700 0.46880191 1 1.185108 0 0.241239 0.392547 0 4.013243 0
115
+ C C81 1 0.86864320 0.51047186 0.54511458 1 1.173222 0 0.240236 0.390467 0 4.026753 0
116
+ C C82 1 0.03001866 0.51755623 0.47846882 1 0.027928 0 -0.008031 -0.019616 0 4.054621 0
117
+ C C83 1 0.98565075 0.48928233 0.53356821 1 0.01173 0 -0.003612 -0.01043 0 4.046736 0
118
+ C C84 1 0.35488337 0.54626824 0.88543746 1 1.325604 0 0.243848 0.436033 0 4.098901 0
119
+ C C85 1 0.56908830 0.60974921 0.11880995 1 1.34361 0 0.245017 0.436767 0 4.094865 0
120
+ C C86 1 0.53688547 0.63219337 0.87433184 1 1.334857 0 0.243304 0.433076 0 4.101751 0
121
+ C C87 1 0.38563889 0.52657939 0.12974314 1 1.349233 0 0.244726 0.435597 0 4.094914 0
122
+ C C88 1 0.53975358 0.63222303 0.93735540 1 -0.021962 0 -0.003634 -0.060391 0 3.986253 0
123
+ C C89 1 0.39058409 0.63313925 0.75518527 1 0.02418 0 -0.090278 -0.172561 0 3.991837 0
124
+ C C90 1 0.37654288 0.53759693 0.06718507 1 -0.063 0 -0.003642 -0.060822 0 3.988528 0
125
+ C C91 1 0.45386884 0.58820493 0.97218759 1 -0.004453 0 0.004681 0.031572 0 3.997777 0
126
+ C C92 1 0.46202720 0.58243512 0.03245815 1 -0.018226 0 0.004415 0.031052 0 4.000988 0
127
+ C C93 1 0.36084769 0.54835572 0.94823773 1 0.040636 0 -0.003198 -0.06021 0 3.984978 0
128
+ C C94 1 0.55593550 0.62057524 0.05643801 1 -0.026299 0 -0.002564 -0.05765 0 3.980076 0
129
+ C C95 1 0.62941916 0.67189983 0.96201923 1 0.044939 0 -0.061126 -0.066965 0 3.929369 0
130
+ C C96 1 0.28464441 0.50164670 0.04279785 1 -0.012907 0 -0.060083 -0.064851 0 3.929397 0
131
+ C C97 1 0.63756130 0.66600343 0.02142975 1 -0.072196 0 -0.061602 -0.068424 0 3.9314 0
132
+ C C98 1 0.27692509 0.50679482 0.98338935 1 -0.053059 0 -0.062046 -0.070451 0 3.933358 0
133
+ C C99 1 0.77622081 0.57717330 0.63077725 1 0.316966 0 -0.062657 0.09148 0 3.83592 0
134
+ C C100 1 0.54889776 0.42740767 0.28937893 1 -0.010239 0 -0.077278 -0.066161 0 3.978647 0
135
+ C C101 1 0.80266992 0.55749453 0.69236670 1 -0.023491 0 -0.245158 -0.398523 0 3.97429 0
136
+ C C102 1 0.18901397 0.64368686 0.39957111 1 0.313884 0 -0.063343 0.083521 0 3.829772 0
137
+ C C103 1 0.17496248 0.64680698 0.33607995 1 -0.027909 0 -0.24533 -0.398748 0 3.972968 0
138
+ C C104 1 0.80794877 0.65748896 0.36282721 1 0.365595 0 -0.057868 0.099404 0 3.888093 0
139
+ C C105 1 0.71445545 0.72171890 0.33637294 1 -0.048998 0 -0.245525 -0.398112 0 3.94725 0
140
+ C C106 1 0.21336963 0.34800478 0.64899263 1 0.397469 0 -0.05788 0.09226 0 3.89414 0
141
+ C C107 1 0.31133054 0.28624134 0.67318019 1 -0.049179 0 -0.241426 -0.393054 0 3.944778 0
142
+ C C108 1 0.84733566 0.16335825 0.46721660 1 0.41822 0 -0.065955 0.098234 0 3.901655 0
143
+ C C109 1 0.90280282 0.26588653 0.46341939 1 -0.078489 0 -0.25138 -0.398995 0 3.969201 0
144
+ C C110 1 0.18513003 0.83057460 0.55398359 1 0.396366 0 -0.067 0.092466 0 3.907238 0
145
+ C C111 1 0.39794054 0.61199437 0.69724657 1 -0.004039 0 -0.075369 -0.05679 0 3.971602 0
146
+ C C112 1 0.13618826 0.72668170 0.56829340 1 -0.047416 0 -0.250855 -0.399455 0 3.964314 0
147
+ C C113 1 0.22455895 0.08468448 0.56177853 1 0.402 0 -0.07157 0.075936 0 3.926461 0
148
+ C C114 1 0.10980484 0.13696426 0.55604983 1 -0.042368 0 -0.244198 -0.388869 0 3.966254 0
149
+ C C115 1 0.80861185 0.90964445 0.45067566 1 0.423269 0 -0.071101 0.076654 0 3.926251 0
150
+ C C116 1 0.92093105 0.85600342 0.46153751 1 -0.035992 0 -0.244992 -0.3893 0 3.963075 0
151
+ C C117 1 0.51319340 0.50412720 0.32836859 1 0.034391 0 -0.009825 -0.110464 0 3.947748 0
152
+ C C118 1 0.46655999 0.52896206 0.67524591 1 0.005985 0 -0.016248 -0.139005 0 3.953949 0
153
+ C C119 1 0.47138544 0.59960524 0.30650643 1 0.391883 0 0.104639 0.267794 0 4.057789 0
154
+ N N120 1 0.44593409 0.58539689 0.85273462 1 -1.165929 0 -0.230134 -0.210123 0 3.559004 0
155
+ N N121 1 0.48434089 0.55961405 0.15090681 1 -1.149193 0 -0.230393 -0.209635 0 3.564584 0
156
+ N N122 1 0.80134809 0.54991174 0.50594077 1 -1.242329 0 -0.317193 -0.409883 0 3.384907 0
157
+ N N123 1 0.21277793 0.45901703 0.50752181 1 -1.245972 0 -0.319679 -0.387499 0 3.425068 0
158
+ O O124 1 0.56277020 0.65049007 0.51259223 1 -1.16435 0 -0.321881 -0.560993 0 2.410136 0
159
+ O O125 1 0.64917532 0.64069275 0.14181163 1 -1.091447 0 -0.279197 -0.436234 0 2.05716 0
160
+ O O126 1 0.60987018 0.66767722 0.84197523 1 -1.097096 0 -0.273283 -0.430476 0 2.068274 0
161
+ O O127 1 0.31335063 0.48965366 0.16196596 1 -1.093667 0 -0.273073 -0.427513 0 2.058727 0
162
+ O O128 1 0.82901909 0.48899612 0.59845958 1 -1.055228 0 -0.176047 -0.226073 0 2.475347 0
163
+ O O129 1 0.20039603 0.53441988 0.41957307 1 -1.064209 0 -0.170213 -0.212552 0 2.500611 0
164
+ O O130 1 0.77457346 0.63632291 0.42198907 1 -1.053357 0 -0.157426 -0.188165 0 2.549614 0
165
+ O O131 1 0.24077394 0.36681373 0.58904708 1 -1.073761 0 -0.158643 -0.189231 0 2.562251 0
166
+ O O132 1 0.76281368 0.16856140 0.51349240 1 -1.071381 0 -0.198415 -0.205564 0 2.53408 0
167
+ O O133 1 0.25904411 0.81890720 0.50353625 1 -1.062411 0 -0.196528 -0.2066 0 2.544764 0
168
+ O O134 1 0.25676293 0.03370342 0.50864559 1 -1.059485 0 -0.203722 -0.221837 0 2.518425 0
169
+ O O135 1 0.45862654 0.34138203 0.52252539 1 -1.173933 0 -0.318574 -0.562021 0 2.399176 0
170
+ O O136 1 0.76462822 0.95522757 0.50342863 1 -1.067034 0 -0.205099 -0.221374 0 2.519492 0
171
+ O O137 1 0.39106007 0.63942916 0.48039872 1 -1.150002 0 -0.305249 -0.541853 0 2.358962 0
172
+ O O138 1 0.64177716 0.35088877 0.49651960 1 -1.136873 0 -0.310612 -0.5304 0 2.331255 0
173
+ O O139 1 0.60301866 0.51248601 0.41439998 1 -1.154234 0 -0.307294 -0.549295 0 2.315711 0
174
+ O O140 1 0.38849605 0.53070849 0.58558710 1 -1.160897 0 -0.311951 -0.550933 0 2.330643 0
175
+ O O141 1 0.42987514 0.45060488 0.41650501 1 -1.151437 0 -0.313524 -0.539767 0 2.306294 0
176
+ O O142 1 0.57245094 0.48324174 0.59090263 1 -1.153382 0 -0.305604 -0.545326 0 2.36087 0
177
+ O O143 1 0.27774418 0.51015088 0.86232613 1 -1.093077 0 -0.277367 -0.433838 0 2.061223 0
178
+ F F144 1 0.43750996 0.67676583 0.34343017 1 -0.639196 0 -0.085982 -0.133605 0 1.353795 0
179
+ F F145 1 0.59046680 0.38194520 0.69604498 1 -0.628367 0 -0.093307 -0.137142 0 1.341427 0
qmof_database/relaxed_structures/qmof-9a9d4a3.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Yb2H11C11NO16
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.33390197
5
+ _cell_length_b 10.63179236
6
+ _cell_length_c 12.84995029
7
+ _cell_angle_alpha 95.68916637
8
+ _cell_angle_beta 103.23853136
9
+ _cell_angle_gamma 106.63717772
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Yb2H11C11NO16
12
+ _chemical_formula_sum 'Yb4 H22 C22 N2 O32'
13
+ _cell_volume 919.80141850
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
+ Yb Yb0 1 0.33142893 0.03887414 0.19091447 1 0 2.169013 0 1.794673 0 0 2.088759 0 2.147566 0 0 2.151952 0 2.073675 0 0 1.594126 2.055776 0 2.173465 0
49
+ Yb Yb1 1 0.66856979 0.96112138 0.80907952 1 0 2.16901 0 1.794661 0 0 2.088603 0 2.147744 0 0 2.151767 0 2.073908 0 0 1.594124 2.055624 0 2.173649 0
50
+ Yb Yb2 1 0.78294330 0.68099402 0.39975419 1 0 2.124029 0 1.751654 0 0 2.02178 0 2.112619 0 0 2.084649 0 2.050043 0 0 1.561939 1.985507 0 2.14059 0
51
+ Yb Yb3 1 0.21706428 0.31900663 0.60025041 1 0 2.12401 0 1.751757 0 0 2.021733 0 2.112785 0 0 2.084526 0 2.050326 0 0 1.561939 1.985391 0 2.14084 0
52
+ H H4 1 0.89142823 0.66384867 0.98933125 1 0 0.130202 0 0.93332 0 0 0.138155 0 0.99276 0 0 0.142417 0 0.989966 0 0 0.118929 0.134958 0 0.995042 0
53
+ H H5 1 0.10855453 0.33614672 0.01066749 1 0 0.130209 0 0.933475 0 0 0.138173 0 0.992873 0 0 0.142435 0 0.990076 0 0 0.11892 0.134975 0 0.995155 0
54
+ H H6 1 0.71219087 0.41601746 0.92080330 1 0 0.121592 0 0.935508 0 0 0.128914 0 0.994766 0 0 0.133139 0 0.991657 0 0 0.113748 0.125792 0 0.997113 0
55
+ H H7 1 0.28777358 0.58397861 0.07918964 1 0 0.12149 0 0.93543 0 0 0.128809 0 0.994694 0 0 0.133034 0 0.991584 0 0 0.113683 0.12569 0 0.997044 0
56
+ H H8 1 0.56063648 0.28003548 0.04605715 1 0 0.112113 0 0.946093 0 0 0.118529 0 1.011287 0 0 0.121759 0 1.009683 0 0 0.11682 0.116128 0 1.012647 0
57
+ H H9 1 0.43934000 0.71996312 0.95394318 1 0 0.112107 0 0.946057 0 0 0.118483 0 1.011306 0 0 0.121713 0 1.009702 0 0 0.116764 0.116083 0 1.012675 0
58
+ H H10 1 0.97035205 0.09631758 0.07816079 1 0 0.447853 0 0.844902 0 0 0.418185 0 0.905383 0 0 0.429657 0 0.88861 0 0 0.303901 0.409839 0 0.917626 0
59
+ H H11 1 0.02964046 0.90367935 0.92184045 1 0 0.447779 0 0.845024 0 0 0.418135 0 0.905453 0 0 0.429609 0 0.888679 0 0 0.303878 0.409796 0 0.917683 0
60
+ H H12 1 0.06365091 0.17711409 0.19653599 1 0 0.44411 0 0.801933 0 0 0.427189 0 0.855209 0 0 0.436029 0 0.844932 0 0 0.328637 0.420608 0 0.863235 0
61
+ H H13 1 0.93635880 0.82289197 0.80346138 1 0 0.444067 0 0.801988 0 0 0.42715 0 0.855248 0 0 0.435991 0 0.844971 0 0 0.328604 0.420567 0 0.863274 0
62
+ H H14 1 0.10192326 0.98558621 0.33785385 1 0 0.445062 0 0.851251 0 0 0.414219 0 0.914212 0 0 0.426419 0 0.896269 0 0 0.304981 0.405509 0 0.927034 0
63
+ H H15 1 0.89807288 0.01440635 0.66214012 1 0 0.445204 0 0.851033 0 0 0.414295 0 0.914113 0 0 0.426504 0 0.896155 0 0 0.30498 0.405566 0 0.926955 0
64
+ H H16 1 0.27890141 0.11629128 0.40784066 1 0 0.462768 0 0.810991 0 0 0.433032 0 0.87234 0 0 0.442984 0 0.857619 0 0 0.319251 0.425799 0 0.883083 0
65
+ H H17 1 0.72109518 0.88369442 0.59215812 1 0 0.46273 0 0.811018 0 0 0.432978 0 0.872416 0 0 0.442935 0 0.857685 0 0 0.319229 0.425747 0 0.883157 0
66
+ H H18 1 0.09975332 0.92756819 0.53182103 1 0 0.443573 0 0.847126 0 0 0.415317 0 0.907762 0 0 0.42709 0 0.890473 0 0 0.308166 0.407083 0 0.919876 0
67
+ H H19 1 0.90025951 0.07243806 0.46817718 1 0 0.443668 0 0.84706 0 0 0.415366 0 0.907736 0 0 0.427144 0 0.890437 0 0 0.308151 0.407124 0 0.919865 0
68
+ H H20 1 0.15120667 0.80881012 0.57547897 1 0 0.456701 0 0.795459 0 0 0.435698 0 0.852887 0 0 0.445405 0 0.838799 0 0 0.329882 0.429014 0 0.860846 0
69
+ H H21 1 0.84881165 0.19119617 0.42451927 1 0 0.456671 0 0.795535 0 0 0.43573 0 0.852849 0 0 0.445404 0 0.838801 0 0 0.3299 0.429052 0 0.860782 0
70
+ H H22 1 0.40918589 0.65733924 0.44401096 1 0 0.449345 0 0.80775 0 0 0.423836 0 0.875515 0 0 0.433391 0 0.861415 0 0 0.323223 0.417234 0 0.884095 0
71
+ H H23 1 0.59083991 0.34268180 0.55600198 1 0 0.449315 0 0.807656 0 0 0.423803 0 0.875538 0 0 0.433358 0 0.861436 0 0 0.323198 0.4172 0 0.884034 0
72
+ H H24 1 0.51447901 0.62763986 0.55513319 1 0 0.456172 0 0.828541 0 0 0.425951 0 0.889458 0 0 0.438347 0 0.871319 0 0 0.309104 0.417533 0 0.901801 0
73
+ H H25 1 0.48553798 0.37236821 0.44487395 1 0 0.456126 0 0.828593 0 0 0.425922 0 0.889479 0 0 0.438315 0 0.871344 0 0 0.309152 0.417509 0 0.901815 0
74
+ C C26 1 0.83631305 0.65212355 0.14627350 1 0 0.118675 0 3.716326 0 0 0.123348 0 3.960329 0 0 0.123043 0 3.978534 0 0 0.125411 0.123279 0 3.948537 0
75
+ C C27 1 0.16367960 0.34786882 0.85372933 1 0 0.118366 0 3.716776 0 0 0.123043 0 3.960791 0 0 0.122744 0 3.978997 0 0 0.125302 0.122979 0 3.948984 0
76
+ C C28 1 0.82472566 0.59867956 0.04019878 1 0 -0.080105 0 3.635258 0 0 -0.103814 0 3.884038 0 0 -0.106155 0 3.902803 0 0 -0.057461 -0.102134 0 3.871373 0
77
+ C C29 1 0.17525705 0.40131419 0.95980156 1 0 -0.080036 0 3.635504 0 0 -0.103733 0 3.884204 0 0 -0.106072 0 3.902966 0 0 -0.057432 -0.102055 0 3.87154 0
78
+ C C30 1 0.72555319 0.46260440 0.00294032 1 0 -0.00946 0 3.669703 0 0 -0.027058 0 3.92745 0 0 -0.027511 0 3.946405 0 0 -0.059398 -0.026739 0 3.91456 0
79
+ C C31 1 0.27442215 0.53739370 0.99705757 1 0 -0.009377 0 3.669464 0 0 -0.026947 0 3.927137 0 0 -0.027402 0 3.946095 0 0 -0.059346 -0.026633 0 3.914258 0
80
+ C C32 1 0.64043031 0.38598750 0.07215677 1 0 -0.077368 0 3.654176 0 0 -0.102456 0 3.905361 0 0 -0.104325 0 3.924765 0 0 -0.059066 -0.101168 0 3.892335 0
81
+ C C33 1 0.35954955 0.61401162 0.92784115 1 0 -0.077304 0 3.653928 0 0 -0.102281 0 3.905165 0 0 -0.104144 0 3.924568 0 0 -0.058994 -0.100998 0 3.89215 0
82
+ C C34 1 0.65713015 0.44822770 0.17655658 1 0 0.103148 0 3.739064 0 0 0.108158 0 3.982656 0 0 0.107561 0 4.001268 0 0 0.123603 0.108563 0 3.970402 0
83
+ C C35 1 0.34285941 0.55177052 0.82344626 1 0 0.103038 0 3.738898 0 0 0.107771 0 3.982824 0 0 0.107163 0 4.001433 0 0 0.123491 0.108175 0 3.970569 0
84
+ C C36 1 0.94595251 0.79472770 0.19872537 1 0 0.677906 0 3.845212 0 0 0.627761 0 4.142386 0 0 0.663366 0 4.132241 0 0 0.234949 0.603743 0 4.149277 0
85
+ C C37 1 0.05404980 0.20526719 0.80127512 1 0 0.678029 0 3.845109 0 0 0.627818 0 4.142366 0 0 0.663397 0 4.132253 0 0 0.234832 0.603797 0 4.149256 0
86
+ C C38 1 0.57101092 0.37859234 0.25903844 1 0 0.708365 0 3.828357 0 0 0.66166 0 4.11717 0 0 0.697728 0 4.105578 0 0 0.24773 0.637031 0 4.124813 0
87
+ C C39 1 0.42897941 0.62140703 0.74096522 1 0 0.708597 0 3.82809 0 0 0.662064 0 4.116744 0 0 0.698137 0 4.105141 0 0 0.24793 0.637435 0 4.124382 0
88
+ C C40 1 0.60665796 0.92544617 0.35321278 1 0 0.567359 0 3.89404 0 0 0.522991 0 4.191256 0 0 0.553885 0 4.182047 0 0 0.21825 0.501985 0 4.197715 0
89
+ C C41 1 0.39335606 0.07455780 0.64678380 1 0 0.56732 0 3.893965 0 0 0.522974 0 4.191154 0 0 0.55387 0 4.181934 0 0 0.218242 0.501969 0 4.197615 0
90
+ C C42 1 0.48086961 0.80424941 0.26340548 1 0 0.568253 0 3.932535 0 0 0.526211 0 4.236368 0 0 0.556833 0 4.227268 0 0 0.210981 0.505416 0 4.242752 0
91
+ C C43 1 0.51914661 0.19574787 0.73659674 1 0 0.568245 0 3.932307 0 0 0.526189 0 4.236163 0 0 0.55681 0 4.22706 0 0 0.211011 0.50539 0 4.242549 0
92
+ C C44 1 0.39457458 0.97725027 0.96136173 1 0 0.558326 0 3.93595 0 0 0.512964 0 4.244164 0 0 0.542439 0 4.236463 0 0 0.217841 0.4925 0 4.250617 0
93
+ C C45 1 0.60541749 0.02275337 0.03862418 1 0 0.557859 0 3.935931 0 0 0.512436 0 4.244237 0 0 0.541908 0 4.23654 0 0 0.21763 0.491973 0 4.250687 0
94
+ C C46 1 0.94215644 0.49437507 0.54378884 1 0 0.541616 0 3.965781 0 0 0.499661 0 4.271791 0 0 0.530341 0 4.26333 0 0 0.19675 0.479172 0 4.277577 0
95
+ C C47 1 0.05784897 0.50562882 0.45621738 1 0 0.541632 0 3.96589 0 0 0.499658 0 4.271931 0 0 0.530338 0 4.263472 0 0 0.196748 0.479169 0 4.277715 0
96
+ N N48 1 0.75414060 0.57818001 0.21210594 1 0 -0.393039 0 3.344206 0 0 -0.357503 0 3.594843 0 0 -0.370708 0 3.616929 0 0 -0.377411 -0.349481 0 3.58045 0
97
+ N N49 1 0.24585323 0.42181448 0.78789772 1 0 -0.392768 0 3.344167 0 0 -0.357152 0 3.594885 0 0 -0.370339 0 3.616961 0 0 -0.377252 -0.349122 0 3.580479 0
98
+ O O50 1 0.02718116 0.87485339 0.14438333 1 0 -0.668272 0 2.055917 0 0 -0.626304 0 2.304108 0 0 -0.653081 0 2.292992 0 0 -0.381944 -0.608865 0 2.310149 0
99
+ O O51 1 0.97282677 0.12513697 0.85561879 1 0 -0.668264 0 2.055807 0 0 -0.626285 0 2.30403 0 0 -0.653057 0 2.292943 0 0 -0.381877 -0.60885 0 2.310073 0
100
+ O O52 1 0.95198934 0.82490660 0.29900039 1 0 -0.706508 0 2.087096 0 0 -0.656585 0 2.324366 0 0 -0.686398 0 2.31489 0 0 -0.367091 -0.63733 0 2.330256 0
101
+ O O53 1 0.04801242 0.17509106 0.70099930 1 0 -0.706636 0 2.087017 0 0 -0.656612 0 2.324291 0 0 -0.686411 0 2.314824 0 0 -0.36706 -0.637345 0 2.330178 0
102
+ O O54 1 0.58904432 0.45213461 0.34801222 1 0 -0.692313 0 2.06519 0 0 -0.642413 0 2.296734 0 0 -0.671342 0 2.285811 0 0 -0.354961 -0.623492 0 2.303585 0
103
+ O O55 1 0.41094988 0.54786005 0.65199225 1 0 -0.692509 0 2.064932 0 0 -0.64265 0 2.296434 0 0 -0.671571 0 2.285505 0 0 -0.355096 -0.623718 0 2.303285 0
104
+ O O56 1 0.48957101 0.25410327 0.23748391 1 0 -0.704641 0 2.096895 0 0 -0.661628 0 2.353447 0 0 -0.689635 0 2.338509 0 0 -0.419022 -0.64339 0 2.361665 0
105
+ O O57 1 0.51041659 0.74589167 0.76251728 1 0 -0.704712 0 2.097072 0 0 -0.661713 0 2.353574 0 0 -0.689716 0 2.338634 0 0 -0.419048 -0.643479 0 2.361795 0
106
+ O O58 1 0.56917055 0.03353645 0.34473322 1 0 -0.65606 0 2.069105 0 0 -0.616196 0 2.307457 0 0 -0.640352 0 2.294414 0 0 -0.373782 -0.600533 0 2.315243 0
107
+ O O59 1 0.43084767 0.96647082 0.65526017 1 0 -0.65606 0 2.069132 0 0 -0.616158 0 2.307465 0 0 -0.640312 0 2.294428 0 0 -0.373777 -0.600496 0 2.315251 0
108
+ O O60 1 0.74125214 0.90818664 0.42708615 1 0 -0.648134 0 2.090427 0 0 -0.590511 0 2.314629 0 0 -0.61774 0 2.306013 0 0 -0.335087 -0.572054 0 2.319949 0
109
+ O O61 1 0.25876248 0.09182142 0.57291127 1 0 -0.648042 0 2.090314 0 0 -0.590482 0 2.314555 0 0 -0.617702 0 2.30594 0 0 -0.335056 -0.572023 0 2.319873 0
110
+ O O62 1 0.50229730 0.69259008 0.27635791 1 0 -0.649512 0 2.082557 0 0 -0.613991 0 2.324732 0 0 -0.639446 0 2.316073 0 0 -0.375774 -0.597757 0 2.330489 0
111
+ O O63 1 0.49770748 0.30741332 0.72365073 1 0 -0.649584 0 2.082119 0 0 -0.614044 0 2.324295 0 0 -0.639489 0 2.315636 0 0 -0.37585 -0.597802 0 2.330051 0
112
+ O O64 1 0.36740424 0.82787179 0.18302269 1 0 -0.658037 0 2.060431 0 0 -0.621036 0 2.299812 0 0 -0.647136 0 2.291553 0 0 -0.380679 -0.603305 0 2.303671 0
113
+ O O65 1 0.63261351 0.17212682 0.81697147 1 0 -0.657987 0 2.060779 0 0 -0.620975 0 2.300206 0 0 -0.647069 0 2.291953 0 0 -0.380674 -0.603246 0 2.304064 0
114
+ O O66 1 0.37332433 0.93476219 0.86329663 1 0 -0.629094 0 2.059262 0 0 -0.597048 0 2.297336 0 0 -0.620801 0 2.288262 0 0 -0.358861 -0.582095 0 2.302879 0
115
+ O O67 1 0.62666583 0.06523996 0.13669654 1 0 -0.62899 0 2.059046 0 0 -0.59694 0 2.297125 0 0 -0.6207 0 2.288054 0 0 -0.35886 -0.581986 0 2.302665 0
116
+ O O68 1 0.25829969 0.98667841 0.00516734 1 0 -0.655492 0 2.10133 0 0 -0.606196 0 2.337052 0 0 -0.632901 0 2.326208 0 0 -0.371833 -0.588998 0 2.343508 0
117
+ O O69 1 0.74168656 0.01331717 0.99482253 1 0 -0.655345 0 2.101351 0 0 -0.605931 0 2.337034 0 0 -0.632622 0 2.326191 0 0 -0.371768 -0.588731 0 2.343492 0
118
+ O O70 1 0.84222894 0.57273645 0.54902853 1 0 -0.63423 0 2.047981 0 0 -0.591709 0 2.282626 0 0 -0.616722 0 2.272595 0 0 -0.379073 -0.575371 0 2.288903 0
119
+ O O71 1 0.15778144 0.42726668 0.45097368 1 0 -0.634172 0 2.047834 0 0 -0.591641 0 2.282481 0 0 -0.616645 0 2.272453 0 0 -0.379061 -0.575296 0 2.28876 0
120
+ O O72 1 0.95591819 0.40617288 0.60208702 1 0 -0.659678 0 2.054994 0 0 -0.624609 0 2.294072 0 0 -0.64952 0 2.284453 0 0 -0.380907 -0.608404 0 2.299951 0
121
+ O O73 1 0.04408465 0.59382806 0.39791916 1 0 -0.659732 0 2.055278 0 0 -0.624663 0 2.294364 0 0 -0.649584 0 2.284745 0 0 -0.380894 -0.608465 0 2.300242 0
122
+ O O74 1 0.09892641 0.15154214 0.13060603 1 0 -0.877259 0 1.839325 0 0 -0.84365 0 2.024024 0 0 -0.863258 0 1.993898 0 0 -0.630915 -0.830945 0 2.0445 0
123
+ O O75 1 0.90106498 0.84844989 0.86939032 1 0 -0.877163 0 1.839412 0 0 -0.843526 0 2.024101 0 0 -0.863133 0 1.993978 0 0 -0.63087 -0.830821 0 2.044574 0
124
+ O O76 1 0.20219881 0.07054382 0.33417756 1 0 -0.927702 0 1.911707 0 0 -0.889767 0 2.105413 0 0 -0.909983 0 2.068036 0 0 -0.65882 -0.876574 0 2.130118 0
125
+ O O77 1 0.79780470 0.92944880 0.66582131 1 0 -0.927768 0 1.911549 0 0 -0.889775 0 2.105309 0 0 -0.909998 0 2.067921 0 0 -0.658786 -0.87656 0 2.130053 0
126
+ O O78 1 0.04120606 0.83075583 0.53141562 1 0 -0.894333 0 1.924137 0 0 -0.857245 0 2.128058 0 0 -0.877827 0 2.093775 0 0 -0.660081 -0.844396 0 2.149282 0
127
+ O O79 1 0.95880810 0.16924879 0.46858420 1 0 -0.894388 0 1.924156 0 0 -0.857366 0 2.128023 0 0 -0.877898 0 2.093801 0 0 -0.660105 -0.844511 0 2.149219 0
128
+ O O80 1 0.53933569 0.67732008 0.49507062 1 0 -0.884808 0 1.862208 0 0 -0.842443 0 2.058752 0 0 -0.863432 0 2.024588 0 0 -0.625948 -0.829287 0 2.080499 0
129
+ O O81 1 0.46068691 0.32269751 0.50494469 1 0 -0.884772 0 1.862156 0 0 -0.842413 0 2.058753 0 0 -0.8634 0 2.024625 0 0 -0.626004 -0.829228 0 2.080373 0
qmof_database/relaxed_structures/qmof-9b25d13.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH15C15(NO)7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.02306862
5
+ _cell_length_b 10.29163152
6
+ _cell_length_c 11.01594622
7
+ _cell_angle_alpha 69.79714995
8
+ _cell_angle_beta 78.18194565
9
+ _cell_angle_gamma 65.84695878
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH15C15(NO)7
12
+ _chemical_formula_sum 'Zn2 H30 C30 N14 O14'
13
+ _cell_volume 970.38566556
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 0.41800445 0.95714075 0.28047287 1 0 1.041453 0 1.781368 0 0 0.859667 0 2.231094 0 0 0.909668 0 2.176833 0 0 0.681011 0.822291 0 2.269786 0
49
+ Zn Zn1 1 0.58198888 0.04286431 0.71953050 1 0 1.041489 0 1.781287 0 0 0.859731 0 2.231 0 0 0.90973 0 2.176737 0 0 0.681044 0.822356 0 2.269699 0
50
+ H H2 1 0.57421318 0.80756495 0.50556109 1 0 0.425457 0 0.883064 0 0 0.393729 0 0.948768 0 0 0.404425 0 0.933326 0 0 0.284716 0.386024 0 0.959874 0
51
+ H H3 1 0.42579311 0.19243553 0.49443613 1 0 0.425463 0 0.883049 0 0 0.393722 0 0.948793 0 0 0.404419 0 0.933349 0 0 0.28468 0.386014 0 0.959902 0
52
+ H H4 1 0.55686834 0.71494191 0.42509195 1 0 0.403797 0 0.89468 0 0 0.379025 0 0.958551 0 0 0.388627 0 0.944435 0 0 0.288642 0.37207 0 0.96879 0
53
+ H H5 1 0.44313303 0.28506084 0.57490719 1 0 0.403808 0 0.894693 0 0 0.379057 0 0.958507 0 0 0.388658 0 0.944393 0 0 0.288657 0.372097 0 0.968746 0
54
+ H H6 1 0.24964125 0.14425054 0.76843007 1 0 0.102604 0 0.951945 0 0 0.115956 0 1.016725 0 0 0.116981 0 1.016746 0 0 0.113702 0.115057 0 1.016831 0
55
+ H H7 1 0.75036133 0.85574340 0.23156522 1 0 0.102576 0 0.952017 0 0 0.115871 0 1.016857 0 0 0.116891 0 1.01688 0 0 0.1137 0.114972 0 1.016963 0
56
+ H H8 1 0.08078444 0.29344292 0.78163164 1 0 0.08849 0 0.91377 0 0 0.101365 0 0.977915 0 0 0.102922 0 0.975973 0 0 0.115389 0.100209 0 0.979077 0
57
+ H H9 1 0.91922355 0.70656202 0.21835666 1 0 0.088481 0 0.913708 0 0 0.101372 0 0.977844 0 0 0.102925 0 0.975906 0 0 0.11537 0.100219 0 0.979002 0
58
+ H H10 1 0.95519203 0.10865235 0.88061912 1 0 0.091192 0 0.937619 0 0 0.105417 0 1.001824 0 0 0.106224 0 1.002358 0 0 0.100471 0.104815 0 1.001401 0
59
+ H H11 1 0.04480405 0.89135380 0.11938075 1 0 0.091176 0 0.937661 0 0 0.105403 0 1.001841 0 0 0.10621 0 1.002375 0 0 0.100473 0.104802 0 1.001416 0
60
+ H H12 1 0.11742341 0.96441641 0.84792571 1 0 0.084736 0 0.946804 0 0 0.097261 0 1.017913 0 0 0.097782 0 1.018815 0 0 0.097166 0.096814 0 1.017237 0
61
+ H H13 1 0.88257682 0.03558420 0.15206882 1 0 0.084714 0 0.946772 0 0 0.097248 0 1.017859 0 0 0.097768 0 1.018762 0 0 0.097175 0.096802 0 1.017189 0
62
+ H H14 1 0.90261579 0.10806004 0.68768631 1 0 0.085629 0 0.932558 0 0 0.099356 0 0.999077 0 0 0.099484 0 0.999787 0 0 0.116309 0.098957 0 0.998713 0
63
+ H H15 1 0.09738060 0.89193947 0.31231464 1 0 0.085631 0 0.932517 0 0 0.099315 0 0.999119 0 0 0.099444 0 0.999824 0 0 0.116293 0.098913 0 0.998752 0
64
+ H H16 1 0.98449606 0.24338616 0.62664812 1 0 0.088011 0 0.900668 0 0 0.108414 0 0.953115 0 0 0.108885 0 0.952781 0 0 0.123528 0.107808 0 0.953634 0
65
+ H H17 1 0.01549205 0.75661684 0.37335039 1 0 0.087926 0 0.900675 0 0 0.108386 0 0.953108 0 0 0.108835 0 0.952798 0 0 0.12354 0.107776 0 0.953632 0
66
+ H H18 1 0.05518767 0.21174037 0.22729757 1 0 0.092457 0 0.940103 0 0 0.098175 0 1.006305 0 0 0.101031 0 1.002537 0 0 0.131735 0.096083 0 1.008888 0
67
+ H H19 1 0.94481265 0.78826577 0.77269616 1 0 0.092475 0 0.940093 0 0 0.098135 0 1.006365 0 0 0.10099 0 1.0026 0 0 0.131725 0.096046 0 1.008946 0
68
+ H H20 1 0.38147336 0.98609176 0.98395505 1 0 0.126873 0 0.959521 0 0 0.133113 0 1.026989 0 0 0.136802 0 1.021946 0 0 0.143255 0.130138 0 1.031085 0
69
+ H H21 1 0.61853162 0.01390101 0.01604202 1 0 0.126879 0 0.959612 0 0 0.133112 0 1.027084 0 0 0.136803 0 1.022042 0 0 0.143261 0.13014 0 1.031174 0
70
+ H H22 1 0.27479986 0.73876386 0.51872928 1 0 0.114415 0 0.929038 0 0 0.125615 0 0.984257 0 0 0.127866 0 0.981983 0 0 0.14178 0.123799 0 0.986153 0
71
+ H H23 1 0.72520909 0.26123090 0.48128198 1 0 0.114482 0 0.928944 0 0 0.125653 0 0.98419 0 0 0.127902 0 0.981916 0 0 0.141765 0.123828 0 0.986097 0
72
+ H H24 1 0.19299631 0.19217125 0.44689780 1 0 0.126958 0 0.914433 0 0 0.137913 0 0.971683 0 0 0.141068 0 0.967532 0 0 0.152573 0.135493 0 0.974791 0
73
+ H H25 1 0.80699184 0.80783516 0.55309239 1 0 0.126972 0 0.914568 0 0 0.138004 0 0.97172 0 0 0.141158 0 0.967569 0 0 0.152591 0.135581 0 0.974836 0
74
+ H H26 1 0.45069703 0.41760544 0.33641646 1 0 0.115725 0 0.941332 0 0 0.12225 0 1.007857 0 0 0.126926 0 1.003168 0 0 0.113128 0.118755 0 1.011521 0
75
+ H H27 1 0.54930287 0.58238406 0.66358608 1 0 0.115735 0 0.94125 0 0 0.122281 0 1.007735 0 0 0.126961 0 1.003039 0 0 0.113144 0.118784 0 1.011407 0
76
+ H H28 1 0.68186286 0.65214128 0.02735251 1 0 0.129532 0 0.939306 0 0 0.13161 0 1.009156 0 0 0.13594 0 1.005569 0 0 0.115711 0.128456 0 1.01171 0
77
+ H H29 1 0.31812256 0.34787163 0.97265247 1 0 0.129486 0 0.939335 0 0 0.131591 0 1.009147 0 0 0.135904 0 1.005577 0 0 0.11574 0.128437 0 1.011701 0
78
+ H H30 1 0.68332264 0.23499283 0.02164416 1 0 0.12091 0 0.947327 0 0 0.123747 0 1.020128 0 0 0.128379 0 1.015271 0 0 0.116022 0.120311 0 1.023733 0
79
+ H H31 1 0.31668087 0.76500992 0.97835100 1 0 0.120885 0 0.947359 0 0 0.1237 0 1.020176 0 0 0.12833 0 1.015325 0 0 0.116004 0.120263 0 1.02378 0
80
+ C C32 1 0.14181003 0.17367302 0.82163087 1 0 -0.020403 0 3.607326 0 0 -0.097856 0 3.867065 0 0 -0.094243 0 3.877601 0 0 -0.0538 -0.09981 0 3.859279 0
81
+ C C33 1 0.85819314 0.82633087 0.17836217 1 0 -0.020456 0 3.607491 0 0 -0.097937 0 3.867257 0 0 -0.094316 0 3.877775 0 0 -0.053893 -0.099893 0 3.859484 0
82
+ C C34 1 0.05452527 0.08465887 0.81484613 1 0 -0.145201 0 3.650138 0 0 -0.190871 0 3.921835 0 0 -0.192739 0 3.935001 0 0 -0.16199 -0.189203 0 3.912188 0
83
+ C C35 1 0.94547450 0.91534283 0.18515087 1 0 -0.145126 0 3.650096 0 0 -0.190736 0 3.921767 0 0 -0.192607 0 3.934923 0 0 -0.161959 -0.189077 0 3.912123 0
84
+ C C36 1 0.00521148 0.12570039 0.67939809 1 0 0.002977 0 3.595954 0 0 -0.072216 0 3.852786 0 0 -0.067736 0 3.863503 0 0 -0.039194 -0.074769 0 3.845228 0
85
+ C C37 1 0.99478422 0.87430139 0.32059865 1 0 0.003027 0 3.595748 0 0 -0.072214 0 3.852747 0 0 -0.067719 0 3.863462 0 0 -0.039235 -0.074759 0 3.845178 0
86
+ C C38 1 0.11457190 0.17557668 0.14359961 1 0 0.210043 0 3.719755 0 0 0.157921 0 4.016068 0 0 0.169977 0 4.028001 0 0 0.142366 0.150049 0 4.007445 0
87
+ C C39 1 0.88542848 0.82442949 0.85639137 1 0 0.21011 0 3.719893 0 0 0.158028 0 4.016218 0 0 0.170083 0 4.028147 0 0 0.142406 0.150156 0 4.007594 0
88
+ C C40 1 0.28237902 0.05921088 0.02282533 1 0 0.184212 0 3.607615 0 0 0.105426 0 3.871518 0 0 0.120717 0 3.881034 0 0 0.16251 0.095638 0 3.865185 0
89
+ C C41 1 0.71761810 0.94078639 0.97717801 1 0 0.184177 0 3.607706 0 0 0.105365 0 3.871568 0 0 0.120648 0 3.881091 0 0 0.162461 0.095579 0 3.865237 0
90
+ C C42 1 0.22905305 0.85063870 0.52839102 1 0 0.190616 0 3.709304 0 0 0.136163 0 4.004153 0 0 0.147236 0 4.017421 0 0 0.144875 0.128713 0 3.995184 0
91
+ C C43 1 0.77095396 0.14935952 0.47160950 1 0 0.190526 0 3.709444 0 0 0.136081 0 4.004271 0 0 0.147159 0 4.017533 0 0 0.144884 0.128638 0 3.995304 0
92
+ C C44 1 0.18998220 0.08125895 0.48842365 1 0 0.187741 0 3.604579 0 0 0.108446 0 3.8684 0 0 0.12334 0 3.879252 0 0 0.169885 0.099259 0 3.86035 0
93
+ C C45 1 0.81001171 0.91874508 0.51157177 1 0 0.187708 0 3.604701 0 0 0.108423 0 3.868481 0 0 0.123316 0 3.87934 0 0 0.169915 0.099234 0 3.860435 0
94
+ C C46 1 0.56435355 0.30918712 0.18804305 1 0 -0.072679 0 3.756917 0 0 -0.048951 0 4.001619 0 0 -0.060347 0 4.026028 0 0 -0.018285 -0.041955 0 3.985699 0
95
+ C C47 1 0.43564946 0.69080784 0.81196003 1 0 -0.072596 0 3.756949 0 0 -0.048883 0 4.001631 0 0 -0.060278 0 4.02604 0 0 -0.018276 -0.041884 0 3.985708 0
96
+ C C48 1 0.52159520 0.42190288 0.24712752 1 0 -0.033969 0 3.662676 0 0 -0.080171 0 3.920735 0 0 -0.075532 0 3.93857 0 0 -0.062079 -0.083015 0 3.909411 0
97
+ C C49 1 0.47840417 0.57808768 0.75288024 1 0 -0.03398 0 3.662711 0 0 -0.080175 0 3.920758 0 0 -0.075534 0 3.938596 0 0 -0.062024 -0.083018 0 3.909433 0
98
+ C C50 1 0.56216269 0.54590932 0.19010049 1 0 -0.050395 0 3.726774 0 0 -0.023068 0 3.960856 0 0 -0.033763 0 3.984104 0 0 -0.011469 -0.016472 0 3.945607 0
99
+ C C51 1 0.43783448 0.45408459 0.80990751 1 0 -0.050474 0 3.726857 0 0 -0.023193 0 3.960948 0 0 -0.033887 0 3.984192 0 0 -0.011561 -0.016594 0 3.945702 0
100
+ C C52 1 0.65135850 0.55538289 0.07450626 1 0 -0.065066 0 3.640773 0 0 -0.101503 0 3.88888 0 0 -0.096434 0 3.904491 0 0 -0.059979 -0.103795 0 3.877611 0
101
+ C C53 1 0.34863420 0.44462108 0.92549756 1 0 -0.065045 0 3.640617 0 0 -0.101479 0 3.888663 0 0 -0.0964 0 3.904288 0 0 -0.060076 -0.103777 0 3.877398 0
102
+ C C54 1 0.69552192 0.44069858 0.01779749 1 0 0.057495 0 3.71063 0 0 0.056428 0 3.967252 0 0 0.050743 0 3.990409 0 0 0.078419 0.059552 0 3.951643 0
103
+ C C55 1 0.30447355 0.55931197 0.98220476 1 0 0.057532 0 3.710581 0 0 0.056509 0 3.967081 0 0 0.050833 0 3.990255 0 0 0.0785 0.059636 0 3.951473 0
104
+ C C56 1 0.65205505 0.31895547 0.07135972 1 0 -0.075477 0 3.685788 0 0 -0.118305 0 3.949796 0 0 -0.112892 0 3.965402 0 0 -0.065844 -0.12074 0 3.938806 0
105
+ C C57 1 0.34794291 0.68104847 0.92863779 1 0 -0.075443 0 3.686025 0 0 -0.118243 0 3.949968 0 0 -0.112838 0 3.965592 0 0 -0.065851 -0.120676 0 3.938965 0
106
+ C C58 1 0.50681183 0.18542069 0.24604622 1 0 0.655805 0 3.896761 0 0 0.602195 0 4.189257 0 0 0.636717 0 4.182919 0 0 0.207641 0.578669 0 4.192734 0
107
+ C C59 1 0.49319792 0.81456974 0.75395534 1 0 0.655709 0 3.896578 0 0 0.602087 0 4.189102 0 0 0.636608 0 4.182768 0 0 0.207638 0.578561 0 4.192576 0
108
+ C C60 1 0.50306396 0.66850404 0.25380542 1 0 0.640029 0 3.921862 0 0 0.592736 0 4.207629 0 0 0.626912 0 4.201282 0 0 0.202117 0.569356 0 4.211143 0
109
+ C C61 1 0.49693453 0.33148869 0.74620635 1 0 0.639971 0 3.921759 0 0 0.592717 0 4.207503 0 0 0.626892 0 4.201158 0 0 0.202048 0.569335 0 4.211017 0
110
+ N N62 1 0.16418926 0.15001720 0.95562142 1 0 0.044901 0 3.539825 0 0 0.170087 0 3.724059 0 0 0.159346 0 3.748589 0 0 -0.13369 0.175777 0 3.709869 0
111
+ N N63 1 0.83582105 0.84997768 0.04437595 1 0 0.044853 0 3.539987 0 0 0.170148 0 3.724092 0 0 0.159426 0 3.748584 0 0 -0.133626 0.175838 0 3.709899 0
112
+ N N64 1 0.05511058 0.22457025 0.03162925 1 0 -0.274241 0 2.84222 0 0 -0.277131 0 3.110317 0 0 -0.286581 0 3.125814 0 0 -0.227901 -0.270759 0 3.099963 0
113
+ N N65 1 0.94489368 0.77543365 0.96836089 1 0 -0.274167 0 2.84239 0 0 -0.277085 0 3.110437 0 0 -0.28654 0 3.125937 0 0 -0.227863 -0.270711 0 3.100083 0
114
+ N N66 1 0.25461483 0.07290386 0.14308400 1 0 -0.432056 0 3.216184 0 0 -0.359697 0 3.517241 0 0 -0.382557 0 3.529594 0 0 -0.347652 -0.343916 0 3.507989 0
115
+ N N67 1 0.74538365 0.92709564 0.85691479 1 0 -0.43209 0 3.216151 0 0 -0.359728 0 3.517198 0 0 -0.382589 0 3.529556 0 0 -0.347645 -0.343945 0 3.507949 0
116
+ N N68 1 0.11012544 0.03781965 0.59704266 1 0 0.039407 0 3.54371 0 0 0.158473 0 3.737487 0 0 0.147097 0 3.763285 0 0 -0.131503 0.16513 0 3.721202 0
117
+ N N69 1 0.88987386 0.96218312 0.40295772 1 0 0.03952 0 3.543603 0 0 0.158414 0 3.73761 0 0 0.147038 0 3.763402 0 0 -0.13151 0.165089 0 3.721288 0
118
+ N N70 1 0.13344530 0.89070706 0.62391753 1 0 -0.272314 0 2.852301 0 0 -0.271578 0 3.122609 0 0 -0.28057 0 3.138088 0 0 -0.219836 -0.265647 0 3.112527 0
119
+ N N71 1 0.86656193 0.10929335 0.37608318 1 0 -0.272349 0 2.852535 0 0 -0.271541 0 3.122845 0 0 -0.280533 0 3.138322 0 0 -0.219803 -0.265611 0 3.112754 0
120
+ N N72 1 0.26686979 0.96483162 0.44222010 1 0 -0.413268 0 3.25157 0 0 -0.337527 0 3.557675 0 0 -0.359578 0 3.568163 0 0 -0.340715 -0.322015 0 3.549053 0
121
+ N N73 1 0.73312653 0.03517125 0.55777711 1 0 -0.413288 0 3.251552 0 0 -0.33753 0 3.557611 0 0 -0.359584 0 3.568102 0 0 -0.34075 -0.322021 0 3.548991 0
122
+ N N74 1 0.78244781 0.45382117 0.89252875 1 0 0.501325 0 3.930017 0 0 0.522484 0 4.241789 0 0 0.544111 0 4.24952 0 0 0.054999 0.507988 0 4.236791 0
123
+ N N75 1 0.21754677 0.54618607 0.10747466 1 0 0.501234 0 3.930083 0 0 0.522351 0 4.241881 0 0 0.543975 0 4.249614 0 0 0.055006 0.507854 0 4.236879 0
124
+ O O76 1 0.42609284 0.18061867 0.35039959 1 0 -0.637322 0 2.015823 0 0 -0.580575 0 2.246191 0 0 -0.605919 0 2.236173 0 0 -0.31381 -0.562297 0 2.252057 0
125
+ O O77 1 0.57392664 0.81935829 0.64960633 1 0 -0.637209 0 2.015734 0 0 -0.580503 0 2.246133 0 0 -0.60584 0 2.236104 0 0 -0.313826 -0.562227 0 2.252 0
126
+ O O78 1 0.53816674 0.09019262 0.18397823 1 0 -0.631376 0 2.042152 0 0 -0.557426 0 2.298193 0 0 -0.586747 0 2.287248 0 0 -0.315307 -0.536067 0 2.305953 0
127
+ O O79 1 0.46183290 0.90980692 0.81601492 1 0 -0.631433 0 2.042004 0 0 -0.557494 0 2.298078 0 0 -0.586807 0 2.287129 0 0 -0.31534 -0.536135 0 2.305842 0
128
+ O O80 1 0.50913943 0.79565706 0.18436106 1 0 -0.640785 0 2.027389 0 0 -0.572166 0 2.286602 0 0 -0.601743 0 2.275651 0 0 -0.3234 -0.550424 0 2.294125 0
129
+ O O81 1 0.49085751 0.20434014 0.81564960 1 0 -0.640657 0 2.027392 0 0 -0.572128 0 2.286706 0 0 -0.6017 0 2.275751 0 0 -0.323351 -0.550394 0 2.294248 0
130
+ O O82 1 0.45273422 0.63945584 0.37054145 1 0 -0.622905 0 1.929502 0 0 -0.576396 0 2.145515 0 0 -0.59922 0 2.134901 0 0 -0.32546 -0.559767 0 2.151881 0
131
+ O O83 1 0.54727382 0.36053011 0.62946903 1 0 -0.622929 0 1.929272 0 0 -0.576419 0 2.14527 0 0 -0.599243 0 2.134655 0 0 -0.325451 -0.559785 0 2.151631 0
132
+ O O84 1 0.83472043 0.55260527 0.85245944 1 0 -0.357842 0 1.750891 0 0 -0.348041 0 1.96604 0 0 -0.359104 0 1.961363 0 0 -0.130551 -0.340504 0 1.968937 0
133
+ O O85 1 0.16527891 0.44739752 0.14753911 1 0 -0.357704 0 1.750865 0 0 -0.347923 0 1.96605 0 0 -0.358986 0 1.96137 0 0 -0.130508 -0.340388 0 1.968947 0
134
+ O O86 1 0.79644973 0.36653499 0.83184972 1 0 -0.37406 0 1.782404 0 0 -0.35117 0 2.001257 0 0 -0.364344 0 1.997117 0 0 -0.127623 -0.342305 0 2.004143 0
135
+ O O87 1 0.20354263 0.63346673 0.16815848 1 0 -0.374107 0 1.782582 0 0 -0.351176 0 2.001408 0 0 -0.364353 0 1.99727 0 0 -0.127653 -0.342312 0 2.00429 0
136
+ O O88 1 0.58926797 0.79689170 0.41643538 1 0 -0.83344 0 1.87912 0 0 -0.778289 0 2.069179 0 0 -0.799122 0 2.037286 0 0 -0.587833 -0.763719 0 2.091923 0
137
+ O O89 1 0.41073304 0.20311218 0.58356257 1 0 -0.833481 0 1.879163 0 0 -0.778353 0 2.069171 0 0 -0.799185 0 2.03728 0 0 -0.587844 -0.763773 0 2.091934 0
qmof_database/relaxed_structures/qmof-9ff30cc.cif ADDED
@@ -0,0 +1,167 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH8C12N4ClO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.15274332
5
+ _cell_length_b 14.16803831
6
+ _cell_length_c 14.74899652
7
+ _cell_angle_alpha 89.99970478
8
+ _cell_angle_beta 90.00010253
9
+ _cell_angle_gamma 104.60473691
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH8C12N4ClO4
12
+ _chemical_formula_sum 'Ag4 H32 C48 N16 Cl4 O16'
13
+ _cell_volume 1446.37310790
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 0.15001082 0.00004028 0.37136702 1 0 0.592744 0 1.41074 0 0 0.470374 0 1.843717 0 0 0.488661 0 1.802626 0 0 0.488553 0.459828 0 1.871615 0
49
+ Ag Ag1 1 0.34998635 0.99995970 0.87136543 1 0 0.592815 0 1.410652 0 0 0.470445 0 1.843659 0 0 0.48873 0 1.802568 0 0 0.488559 0.459891 0 1.871554 0
50
+ Ag Ag2 1 0.84999037 0.99996072 0.62863320 1 0 0.592796 0 1.410644 0 0 0.470417 0 1.843633 0 0 0.488707 0 1.80254 0 0 0.488555 0.459866 0 1.87153 0
51
+ Ag Ag3 1 0.65001272 0.00003984 0.12863480 1 0 0.592802 0 1.410629 0 0 0.470413 0 1.843654 0 0 0.4887 0 1.802562 0 0 0.488552 0.459864 0 1.87155 0
52
+ H H4 1 0.38352234 0.16770771 0.49070500 1 0 0.096793 0 0.949875 0 0 0.104748 0 1.013918 0 0 0.107022 0 1.011955 0 0 0.118996 0.102938 0 1.015552 0
53
+ H H5 1 0.11647533 0.83229238 0.99070607 1 0 0.096761 0 0.949938 0 0 0.104713 0 1.013975 0 0 0.106985 0 1.012019 0 0 0.118983 0.102903 0 1.015608 0
54
+ H H6 1 0.78420078 0.16762652 0.50935526 1 0 0.097482 0 0.949216 0 0 0.105424 0 1.013246 0 0 0.107677 0 1.0113 0 0 0.119269 0.103643 0 1.014856 0
55
+ H H7 1 0.71580116 0.83237540 0.00935414 1 0 0.097483 0 0.949225 0 0 0.105425 0 1.013257 0 0 0.107677 0 1.011313 0 0 0.119255 0.103645 0 1.014867 0
56
+ H H8 1 0.61647850 0.83229256 0.50929387 1 0 0.096766 0 0.949912 0 0 0.104679 0 1.014003 0 0 0.106944 0 1.012043 0 0 0.118974 0.102869 0 1.015636 0
57
+ H H9 1 0.88352624 0.16770935 0.00929552 1 0 0.096746 0 0.949951 0 0 0.104651 0 1.014043 0 0 0.106916 0 1.012083 0 0 0.118974 0.102841 0 1.015675 0
58
+ H H10 1 0.21580078 0.83237522 0.49064497 1 0 0.097482 0 0.949223 0 0 0.105427 0 1.013248 0 0 0.10768 0 1.0113 0 0 0.119265 0.103646 0 1.014861 0
59
+ H H11 1 0.28419828 0.16762488 0.99064609 1 0 0.097461 0 0.949257 0 0 0.105406 0 1.01328 0 0 0.107658 0 1.011337 0 0 0.119248 0.103625 0 1.01489 0
60
+ H H12 1 0.47598835 0.35050741 0.49439229 1 0 0.122426 0 0.963498 0 0 0.130494 0 1.026618 0 0 0.13398 0 1.025084 0 0 0.110366 0.128031 0 1.027835 0
61
+ H H13 1 0.02400858 0.64949121 0.99439419 1 0 0.122388 0 0.963508 0 0 0.13049 0 1.0266 0 0 0.133977 0 1.025066 0 0 0.110348 0.128027 0 1.027818 0
62
+ H H14 1 0.87418908 0.35045633 0.50570239 1 0 0.122779 0 0.962094 0 0 0.130407 0 1.025665 0 0 0.133831 0 1.024195 0 0 0.110429 0.127991 0 1.026815 0
63
+ H H15 1 0.62581285 0.64954561 0.00570549 1 0 0.122772 0 0.962088 0 0 0.1304 0 1.025669 0 0 0.133824 0 1.024191 0 0 0.110429 0.127987 0 1.026819 0
64
+ H H16 1 0.52401211 0.64949214 0.50560725 1 0 0.122431 0 0.963454 0 0 0.130521 0 1.026555 0 0 0.134008 0 1.025021 0 0 0.110377 0.128056 0 1.027775 0
65
+ H H17 1 0.97599261 0.35050980 0.00560672 1 0 0.122401 0 0.963506 0 0 0.1305 0 1.026598 0 0 0.133986 0 1.025066 0 0 0.110357 0.128038 0 1.027815 0
66
+ H H18 1 0.12581035 0.64954395 0.49429445 1 0 0.122789 0 0.962048 0 0 0.130394 0 1.025643 0 0 0.13383 0 1.024149 0 0 0.110402 0.127983 0 1.026792 0
67
+ H H19 1 0.37418695 0.35045540 0.99429541 1 0 0.122813 0 0.962058 0 0 0.130424 0 1.025652 0 0 0.133849 0 1.024172 0 0 0.110433 0.128009 0 1.026801 0
68
+ H H20 1 0.10207068 0.34452212 0.26183124 1 0 0.117937 0 0.949472 0 0 0.125654 0 1.011364 0 0 0.128498 0 1.011163 0 0 0.111383 0.123671 0 1.011605 0
69
+ H H21 1 0.39792637 0.65547844 0.76183343 1 0 0.117928 0 0.949519 0 0 0.125611 0 1.01144 0 0 0.128454 0 1.011241 0 0 0.11135 0.123628 0 1.01168 0
70
+ H H22 1 0.24283872 0.34444976 0.73800132 1 0 0.118323 0 0.950256 0 0 0.126448 0 1.011495 0 0 0.129213 0 1.011394 0 0 0.111669 0.124502 0 1.011692 0
71
+ H H23 1 0.25715970 0.65555092 0.23800112 1 0 0.118351 0 0.950225 0 0 0.126479 0 1.01146 0 0 0.129245 0 1.011358 0 0 0.111671 0.124532 0 1.011658 0
72
+ H H24 1 0.89792523 0.65547670 0.73816898 1 0 0.117942 0 0.94949 0 0 0.125671 0 1.011361 0 0 0.128516 0 1.011157 0 0 0.111377 0.123689 0 1.0116 0
73
+ H H25 1 0.60207550 0.34452111 0.23816815 1 0 0.117915 0 0.949556 0 0 0.12561 0 1.011463 0 0 0.128453 0 1.011263 0 0 0.111339 0.123626 0 1.011705 0
74
+ H H26 1 0.75715761 0.65555270 0.26199822 1 0 0.118329 0 0.950198 0 0 0.126455 0 1.01145 0 0 0.12922 0 1.011347 0 0 0.111667 0.124506 0 1.011651 0
75
+ H H27 1 0.74283797 0.34444863 0.76199911 1 0 0.118356 0 0.950221 0 0 0.12648 0 1.011467 0 0 0.129246 0 1.011365 0 0 0.111683 0.124532 0 1.011665 0
76
+ H H28 1 0.02409270 0.16170817 0.26907147 1 0 0.099426 0 0.950344 0 0 0.106816 0 1.015118 0 0 0.109203 0 1.013246 0 0 0.118504 0.104876 0 1.016807 0
77
+ H H29 1 0.47590363 0.83829089 0.76907282 1 0 0.099438 0 0.950336 0 0 0.106787 0 1.015159 0 0 0.109163 0 1.013314 0 0 0.118487 0.104849 0 1.016842 0
78
+ H H30 1 0.13716976 0.16162845 0.73114635 1 0 0.100137 0 0.949811 0 0 0.10701 0 1.01509 0 0 0.109408 0 1.013218 0 0 0.118548 0.105063 0 1.016788 0
79
+ H H31 1 0.36282866 0.83837226 0.23114397 1 0 0.100181 0 0.949912 0 0 0.107062 0 1.015186 0 0 0.109459 0 1.013315 0 0 0.118583 0.105114 0 1.016886 0
80
+ H H32 1 0.97590145 0.83828991 0.73092943 1 0 0.099404 0 0.950328 0 0 0.10676 0 1.015155 0 0 0.109147 0 1.013281 0 0 0.118452 0.104811 0 1.016867 0
81
+ H H33 1 0.52409751 0.16170720 0.23092808 1 0 0.099395 0 0.950286 0 0 0.106796 0 1.015063 0 0 0.109173 0 1.013216 0 0 0.11848 0.104854 0 1.016753 0
82
+ H H34 1 0.86283077 0.83837401 0.26885320 1 0 0.100234 0 0.949831 0 0 0.107068 0 1.015162 0 0 0.109468 0 1.013287 0 0 0.118576 0.105122 0 1.016861 0
83
+ H H35 1 0.63716835 0.16162874 0.76885557 1 0 0.10014 0 0.949815 0 0 0.107003 0 1.015112 0 0 0.1094 0 1.013239 0 0 0.118549 0.105055 0 1.016808 0
84
+ C C36 1 0.32486779 0.20994648 0.44153000 1 0 0.141079 0 3.656838 0 0 0.113011 0 3.900404 0 0 0.118632 0 3.919305 0 0 0.054636 0.109171 0 3.888019 0
85
+ C C37 1 0.17513085 0.79005314 0.94153268 1 0 0.141105 0 3.656814 0 0 0.113044 0 3.900356 0 0 0.118662 0 3.919254 0 0 0.054667 0.109202 0 3.887968 0
86
+ C C38 1 0.88495472 0.20988953 0.55855651 1 0 0.138835 0 3.655839 0 0 0.110985 0 3.899458 0 0 0.116542 0 3.918457 0 0 0.054359 0.107173 0 3.886983 0
87
+ C C39 1 0.61504691 0.79011140 0.05855619 1 0 0.138734 0 3.65589 0 0 0.110882 0 3.899493 0 0 0.11644 0 3.91849 0 0 0.05428 0.107068 0 3.887021 0
88
+ C C40 1 0.67513232 0.79005234 0.55846955 1 0 0.141049 0 3.656932 0 0 0.113005 0 3.90054 0 0 0.118636 0 3.919435 0 0 0.054641 0.109163 0 3.888154 0
89
+ C C41 1 0.82487071 0.20994859 0.05846822 1 0 0.14111 0 3.656853 0 0 0.113066 0 3.900443 0 0 0.118699 0 3.919333 0 0 0.054649 0.109225 0 3.888055 0
90
+ C C42 1 0.11504928 0.79011147 0.44144236 1 0 0.138864 0 3.655825 0 0 0.111015 0 3.899445 0 0 0.116572 0 3.918446 0 0 0.054369 0.107201 0 3.886978 0
91
+ C C43 1 0.38495113 0.20988888 0.94144471 1 0 0.138814 0 3.655887 0 0 0.110977 0 3.899483 0 0 0.116535 0 3.91848 0 0 0.054364 0.107162 0 3.887014 0
92
+ C C44 1 0.37650428 0.31132825 0.44312988 1 0 -0.133821 0 3.671203 0 0 -0.154943 0 3.913939 0 0 -0.161265 0 3.934561 0 0 -0.068769 -0.150744 0 3.900087 0
93
+ C C45 1 0.12349819 0.68867063 0.94313234 1 0 -0.133811 0 3.671211 0 0 -0.154961 0 3.91395 0 0 -0.161283 0 3.934577 0 0 -0.068787 -0.15076 0 3.900097 0
94
+ C C46 1 0.93470146 0.31127218 0.55690871 1 0 -0.133623 0 3.670451 0 0 -0.153822 0 3.912863 0 0 -0.16013 0 3.933641 0 0 -0.068718 -0.14959 0 3.898859 0
95
+ C C47 1 0.56530156 0.68872876 0.05690953 1 0 -0.133536 0 3.67051 0 0 -0.153742 0 3.912921 0 0 -0.160045 0 3.933696 0 0 -0.068695 -0.14951 0 3.898916 0
96
+ C C48 1 0.62349759 0.68867130 0.55686899 1 0 -0.133798 0 3.671256 0 0 -0.154932 0 3.913977 0 0 -0.161256 0 3.934599 0 0 -0.068805 -0.150734 0 3.900128 0
97
+ C C49 1 0.87650264 0.31132964 0.05686788 1 0 -0.133806 0 3.671305 0 0 -0.154968 0 3.914013 0 0 -0.161291 0 3.934636 0 0 -0.068802 -0.150768 0 3.900158 0
98
+ C C50 1 0.06530010 0.68872955 0.44308813 1 0 -0.133614 0 3.670473 0 0 -0.153806 0 3.912902 0 0 -0.160116 0 3.933691 0 0 -0.068719 -0.149573 0 3.898897 0
99
+ C C51 1 0.43469751 0.31127079 0.94309070 1 0 -0.133634 0 3.670573 0 0 -0.153829 0 3.91299 0 0 -0.160132 0 3.933764 0 0 -0.068741 -0.149599 0 3.898984 0
100
+ C C52 1 0.29576253 0.36130702 0.37765882 1 0 0.065064 0 3.869314 0 0 0.080753 0 4.102202 0 0 0.082844 0 4.122045 0 0 0.019004 0.07942 0 4.08871 0
101
+ C C53 1 0.20423604 0.63869294 0.87766161 1 0 0.065178 0 3.869179 0 0 0.080824 0 4.102128 0 0 0.082914 0 4.121972 0 0 0.019036 0.079488 0 4.088633 0
102
+ C C54 1 0.06571450 0.36124050 0.62222791 1 0 0.065369 0 3.869592 0 0 0.080306 0 4.103502 0 0 0.082376 0 4.123377 0 0 0.019113 0.079002 0 4.089948 0
103
+ C C55 1 0.43428556 0.63876152 0.12222794 1 0 0.065245 0 3.869702 0 0 0.080187 0 4.10361 0 0 0.082256 0 4.123489 0 0 0.019108 0.078881 0 4.090058 0
104
+ C C56 1 0.70423654 0.63869253 0.62234072 1 0 0.065012 0 3.869426 0 0 0.080702 0 4.102313 0 0 0.082792 0 4.12216 0 0 0.018995 0.07937 0 4.088819 0
105
+ C C57 1 0.79576442 0.36130661 0.12233998 1 0 0.06507 0 3.869378 0 0 0.080803 0 4.102198 0 0 0.082892 0 4.122044 0 0 0.019043 0.079466 0 4.088703 0
106
+ C C58 1 0.93428567 0.63876123 0.37777029 1 0 0.065086 0 3.86996 0 0 0.080059 0 4.103839 0 0 0.082127 0 4.123718 0 0 0.01905 0.078755 0 4.090286 0
107
+ C C59 1 0.56571247 0.36123876 0.87777229 1 0 0.0652 0 3.869847 0 0 0.080155 0 4.103731 0 0 0.082223 0 4.123609 0 0 0.019084 0.078851 0 4.090177 0
108
+ C C60 1 0.34386318 0.46534630 0.37694532 1 0 0.277296 0 3.724886 0 0 0.263076 0 3.99516 0 0 0.273616 0 4.012121 0 0 0.196814 0.255864 0 3.983826 0
109
+ C C61 1 0.15613569 0.53465147 0.87694451 1 0 0.27718 0 3.725005 0 0 0.262966 0 3.995296 0 0 0.273506 0 4.012259 0 0 0.196782 0.255754 0 3.983958 0
110
+ C C62 1 0.12159904 0.46528430 0.62300264 1 0 0.277457 0 3.72338 0 0 0.263412 0 3.993949 0 0 0.273936 0 4.010995 0 0 0.197362 0.256225 0 3.982496 0
111
+ C C63 1 0.37839926 0.53471699 0.12300178 1 0 0.277425 0 3.723573 0 0 0.263373 0 3.994152 0 0 0.273896 0 4.011197 0 0 0.197333 0.256186 0 3.982697 0
112
+ C C64 1 0.65613376 0.53465179 0.62305491 1 0 0.277284 0 3.725024 0 0 0.263063 0 3.995294 0 0 0.273602 0 4.012255 0 0 0.196834 0.25585 0 3.983959 0
113
+ C C65 1 0.84386544 0.46534661 0.12305436 1 0 0.277257 0 3.724973 0 0 0.263021 0 3.995238 0 0 0.273562 0 4.012201 0 0 0.196824 0.255809 0 3.983899 0
114
+ C C66 1 0.87840046 0.53471890 0.37699691 1 0 0.277428 0 3.723419 0 0 0.263368 0 3.993996 0 0 0.273892 0 4.01104 0 0 0.197295 0.25618 0 3.982542 0
115
+ C C67 1 0.62159981 0.46528256 0.87699776 1 0 0.277461 0 3.723384 0 0 0.263408 0 3.993959 0 0 0.273932 0 4.011003 0 0 0.197345 0.25622 0 3.982505 0
116
+ C C68 1 0.16625532 0.30795846 0.31359352 1 0 -0.124452 0 3.673893 0 0 -0.144096 0 3.915955 0 0 -0.149734 0 3.935811 0 0 -0.06634 -0.140366 0 3.902622 0
117
+ C C69 1 0.33374385 0.69204037 0.81359480 1 0 -0.124482 0 3.673874 0 0 -0.144074 0 3.915915 0 0 -0.149709 0 3.935768 0 0 -0.06635 -0.140345 0 3.902583 0
118
+ C C70 1 0.14192763 0.30789002 0.68631447 1 0 -0.124603 0 3.675012 0 0 -0.144381 0 3.916992 0 0 -0.149992 0 3.936905 0 0 -0.066249 -0.140642 0 3.903618 0
119
+ C C71 1 0.35806933 0.69211093 0.18631349 1 0 -0.124561 0 3.675046 0 0 -0.144333 0 3.91702 0 0 -0.149944 0 3.936934 0 0 -0.066212 -0.140593 0 3.90365 0
120
+ C C72 1 0.83374198 0.69204036 0.68640670 1 0 -0.124428 0 3.674057 0 0 -0.144067 0 3.916078 0 0 -0.149706 0 3.935938 0 0 -0.066304 -0.140335 0 3.902741 0
121
+ C C73 1 0.66625662 0.30795918 0.18640611 1 0 -0.124414 0 3.674063 0 0 -0.144043 0 3.916088 0 0 -0.149678 0 3.935942 0 0 -0.066314 -0.140313 0 3.902756 0
122
+ C C74 1 0.85807113 0.69211172 0.31368440 1 0 -0.124455 0 3.675149 0 0 -0.14424 0 3.917109 0 0 -0.14985 0 3.937024 0 0 -0.066172 -0.140497 0 3.903738 0
123
+ C C75 1 0.64192591 0.30788934 0.81368606 1 0 -0.124556 0 3.675169 0 0 -0.144338 0 3.917125 0 0 -0.149949 0 3.93704 0 0 -0.066242 -0.1406 0 3.903752 0
124
+ C C76 1 0.12291807 0.20669203 0.31740690 1 0 0.128169 0 3.663473 0 0 0.100121 0 3.906347 0 0 0.105491 0 3.925015 0 0 0.05332 0.096409 0 3.894181 0
125
+ C C77 1 0.37707904 0.79330824 0.81740838 1 0 0.128188 0 3.663544 0 0 0.10016 0 3.906403 0 0 0.105525 0 3.925068 0 0 0.053347 0.096445 0 3.894236 0
126
+ C C78 1 0.08360235 0.20662765 0.68269546 1 0 0.126743 0 3.663907 0 0 0.099239 0 3.906926 0 0 0.104566 0 3.925717 0 0 0.053088 0.095551 0 3.894657 0
127
+ C C79 1 0.41639462 0.79337332 0.18269403 1 0 0.126756 0 3.663961 0 0 0.099222 0 3.907005 0 0 0.104551 0 3.925795 0 0 0.053061 0.095534 0 3.894741 0
128
+ C C80 1 0.87707924 0.79330679 0.68259333 1 0 0.128237 0 3.663545 0 0 0.100209 0 3.906422 0 0 0.105579 0 3.925094 0 0 0.053366 0.096493 0 3.89425 0
129
+ C C81 1 0.62292216 0.20669276 0.18259320 1 0 0.128223 0 3.663466 0 0 0.100157 0 3.90633 0 0 0.105523 0 3.924996 0 0 0.053336 0.096444 0 3.894164 0
130
+ C C82 1 0.91639885 0.79337335 0.31730341 1 0 0.126698 0 3.664013 0 0 0.099206 0 3.90707 0 0 0.104533 0 3.92586 0 0 0.053073 0.095519 0 3.894804 0
131
+ C C83 1 0.58360099 0.20662769 0.81730619 1 0 0.12678 0 3.663972 0 0 0.099289 0 3.906984 0 0 0.104617 0 3.925776 0 0 0.053132 0.095599 0 3.894717 0
132
+ N N84 1 0.20110531 0.15856762 0.37981875 1 0 -0.266727 0 3.274398 0 0 -0.185465 0 3.546013 0 0 -0.201222 0 3.561913 0 0 -0.328412 -0.175385 0 3.535836 0
133
+ N N85 1 0.29889430 0.84143160 0.87982061 1 0 -0.266787 0 3.274458 0 0 -0.185507 0 3.54605 0 0 -0.201255 0 3.561944 0 0 -0.328429 -0.175421 0 3.535864 0
134
+ N N86 1 0.95725870 0.15851386 0.62032833 1 0 -0.264575 0 3.273469 0 0 -0.183536 0 3.544946 0 0 -0.199373 0 3.561003 0 0 -0.327642 -0.173335 0 3.534601 0
135
+ N N87 1 0.54273989 0.84148894 0.12032634 1 0 -0.264578 0 3.273461 0 0 -0.183526 0 3.544932 0 0 -0.199363 0 3.560988 0 0 -0.327597 -0.173326 0 3.534589 0
136
+ N N88 1 0.79889376 0.84143193 0.62018079 1 0 -0.266721 0 3.274404 0 0 -0.18546 0 3.54601 0 0 -0.201222 0 3.561914 0 0 -0.32839 -0.175373 0 3.535826 0
137
+ N N89 1 0.70110933 0.15856868 0.12018029 1 0 -0.266778 0 3.274261 0 0 -0.185492 0 3.545871 0 0 -0.201248 0 3.561769 0 0 -0.328407 -0.175409 0 3.535689 0
138
+ N N90 1 0.04274499 0.84148933 0.37967054 1 0 -0.264598 0 3.273495 0 0 -0.183562 0 3.544988 0 0 -0.199397 0 3.561042 0 0 -0.327655 -0.173362 0 3.534649 0
139
+ N N91 1 0.45725535 0.15851134 0.87967389 1 0 -0.264565 0 3.273402 0 0 -0.183556 0 3.544899 0 0 -0.199392 0 3.560955 0 0 -0.32767 -0.173357 0 3.534555 0
140
+ N N92 1 0.38289350 0.55052447 0.37684071 1 0 -0.398126 0 2.583496 0 0 -0.376265 0 2.805198 0 0 -0.386975 0 2.818704 0 0 -0.295525 -0.369164 0 2.796279 0
141
+ N N93 1 0.11710538 0.44947330 0.87684300 1 0 -0.398038 0 2.583681 0 0 -0.37616 0 2.805365 0 0 -0.386869 0 2.818871 0 0 -0.295473 -0.369059 0 2.796442 0
142
+ N N94 1 0.16750788 0.55045976 0.62329535 1 0 -0.398283 0 2.581834 0 0 -0.376231 0 2.803443 0 0 -0.387041 0 2.817031 0 0 -0.295866 -0.368991 0 2.794391 0
143
+ N N95 1 0.33248975 0.44954298 0.12329284 1 0 -0.398246 0 2.582092 0 0 -0.37619 0 2.8037 0 0 -0.386995 0 2.817289 0 0 -0.29587 -0.368946 0 2.794645 0
144
+ N N96 1 0.61710520 0.44947435 0.62315816 1 0 -0.398099 0 2.583639 0 0 -0.376247 0 2.805362 0 0 -0.386955 0 2.818868 0 0 -0.29554 -0.369145 0 2.796441 0
145
+ N N97 1 0.88289509 0.55052624 0.12315655 1 0 -0.398058 0 2.583554 0 0 -0.3762 0 2.805274 0 0 -0.38691 0 2.818781 0 0 -0.295503 -0.369099 0 2.796352 0
146
+ N N98 1 0.83248493 0.44954124 0.37670488 1 0 -0.398167 0 2.581741 0 0 -0.376123 0 2.80337 0 0 -0.386929 0 2.81696 0 0 -0.295782 -0.368878 0 2.794316 0
147
+ N N99 1 0.66750938 0.55045949 0.87670738 1 0 -0.398229 0 2.581797 0 0 -0.376179 0 2.803413 0 0 -0.386985 0 2.817002 0 0 -0.295838 -0.368939 0 2.79436 0
148
+ Cl Cl100 1 0.34130333 0.99998653 0.62546395 1 0 1.392218 0 6.161573 0 0 1.336728 0 6.713815 0 0 1.388001 0 6.691566 0 0 0.722804 1.301461 0 6.727621 0
149
+ Cl Cl101 1 0.15870190 0.00001183 0.12546284 1 0 1.392334 0 6.161281 0 0 1.336864 0 6.713521 0 0 1.388138 0 6.691265 0 0 0.722852 1.301593 0 6.727335 0
150
+ Cl Cl102 1 0.65870030 0.00001375 0.37453492 1 0 1.392157 0 6.161626 0 0 1.336682 0 6.713873 0 0 1.387954 0 6.691624 0 0 0.72277 1.301413 0 6.727684 0
151
+ Cl Cl103 1 0.84130131 0.99998480 0.87453806 1 0 1.392447 0 6.161523 0 0 1.337 0 6.713701 0 0 1.388272 0 6.691451 0 0 0.722927 1.301732 0 6.727511 0
152
+ O O104 1 0.22149991 0.99987684 0.54497164 1 0 -0.569298 0 1.978877 0 0 -0.547527 0 2.280747 0 0 -0.562109 0 2.261171 0 0 -0.31777 -0.537294 0 2.293661 0
153
+ O O105 1 0.27850068 0.00012121 0.04496928 1 0 -0.569362 0 1.978809 0 0 -0.547608 0 2.280687 0 0 -0.562192 0 2.261108 0 0 -0.317822 -0.537373 0 2.293611 0
154
+ O O106 1 0.77849983 0.00012125 0.45502858 1 0 -0.569282 0 1.978834 0 0 -0.547502 0 2.280658 0 0 -0.56208 0 2.261077 0 0 -0.317759 -0.537273 0 2.29359 0
155
+ O O107 1 0.72149839 0.99987834 0.95503027 1 0 -0.569357 0 1.978785 0 0 -0.547599 0 2.280658 0 0 -0.562181 0 2.261077 0 0 -0.317809 -0.537357 0 2.293548 0
156
+ O O108 1 0.22085706 0.00000127 0.70662241 1 0 -0.580207 0 1.953547 0 0 -0.552498 0 2.248935 0 0 -0.567846 0 2.22982 0 0 -0.320825 -0.541672 0 2.261534 0
157
+ O O109 1 0.27915354 0.99999885 0.20661984 1 0 -0.580238 0 1.953552 0 0 -0.552538 0 2.248943 0 0 -0.567878 0 2.22982 0 0 -0.320817 -0.541718 0 2.261551 0
158
+ O O110 1 0.77914547 0.99999682 0.29337850 1 0 -0.580176 0 1.953651 0 0 -0.55247 0 2.249033 0 0 -0.567819 0 2.229919 0 0 -0.320817 -0.541646 0 2.26164 0
159
+ O O111 1 0.72085604 0.00000215 0.79337971 1 0 -0.580282 0 1.953672 0 0 -0.55259 0 2.249058 0 0 -0.56793 0 2.22994 0 0 -0.320835 -0.541768 0 2.261661 0
160
+ O O112 1 0.50125419 0.08757587 0.62554968 1 0 -0.54299 0 1.867347 0 0 -0.517942 0 2.117006 0 0 -0.533661 0 2.104287 0 0 -0.310923 -0.506642 0 2.125075 0
161
+ O O113 1 0.99875164 0.91242179 0.12555180 1 0 -0.543035 0 1.867323 0 0 -0.517975 0 2.11697 0 0 -0.533697 0 2.104252 0 0 -0.310923 -0.506675 0 2.125044 0
162
+ O O114 1 0.58594518 0.08751327 0.37432245 1 0 -0.543616 0 1.867076 0 0 -0.518308 0 2.116445 0 0 -0.534163 0 2.103949 0 0 -0.311155 -0.50699 0 2.124527 0
163
+ O O115 1 0.91405362 0.91248528 0.87432677 1 0 -0.543669 0 1.867046 0 0 -0.518362 0 2.116413 0 0 -0.534212 0 2.103913 0 0 -0.311212 -0.50705 0 2.124496 0
164
+ O O116 1 0.49874251 0.91242732 0.37445055 1 0 -0.542975 0 1.867379 0 0 -0.517956 0 2.117058 0 0 -0.53368 0 2.104354 0 0 -0.310924 -0.506651 0 2.125125 0
165
+ O O117 1 0.00125953 0.08757119 0.87445317 1 0 -0.543049 0 1.867331 0 0 -0.518035 0 2.117015 0 0 -0.53376 0 2.104299 0 0 -0.310958 -0.506736 0 2.125086 0
166
+ O O118 1 0.41406373 0.91248919 0.62567710 1 0 -0.543632 0 1.867039 0 0 -0.518316 0 2.116403 0 0 -0.534167 0 2.103903 0 0 -0.311172 -0.507 0 2.124485 0
167
+ O O119 1 0.08593973 0.08750843 0.12567549 1 0 -0.543579 0 1.866857 0 0 -0.518299 0 2.116263 0 0 -0.534154 0 2.103758 0 0 -0.311162 -0.506983 0 2.124348 0
qmof_database/relaxed_structures/qmof-a1b4d06.cif ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GdH7C11N3O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.18525199
5
+ _cell_length_b 11.57651874
6
+ _cell_length_c 14.92131052
7
+ _cell_angle_alpha 90.00005544
8
+ _cell_angle_beta 89.99987234
9
+ _cell_angle_gamma 91.82182825
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GdH7C11N3O7
12
+ _chemical_formula_sum 'Gd4 H28 C44 N12 O28'
13
+ _cell_volume 1413.17979424
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_charge
33
+ _atom_site_hse06_10hf_bader_spin_density
34
+ _atom_site_hse06_10hf_ddec_charge
35
+ _atom_site_hse06_10hf_ddec_spin_density
36
+ _atom_site_hse06_10hf_ddec_sum_bond_order
37
+ _atom_site_hse06_10hf_magmom
38
+ _atom_site_hse06_bader_spin_density
39
+ _atom_site_hse06_ddec_charge
40
+ _atom_site_hse06_ddec_spin_density
41
+ _atom_site_hse06_ddec_sum_bond_order
42
+ _atom_site_hse06_magmom
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Gd Gd0 1 0.22284716 0.07403734 0.86886459 1 0 2.166732 0 1.838217 0 2.22054 0 2.073535 0 2.211254 0 0 2.127962 0 2.152637 0 0 1.467231 2.031653 0 2.257481 0
50
+ Gd Gd1 1 0.77715641 0.42596147 0.36886608 1 0 2.16673 0 1.838173 0 2.220582 0 2.073502 0 2.211251 0 0 2.127918 0 2.152653 0 0 1.467234 2.031679 0 2.257374 0
51
+ Gd Gd2 1 0.77715366 0.92596298 0.13113313 1 0 2.166762 0 1.838126 0 2.22059 0 2.073519 0 2.211244 0 0 2.127936 0 2.152645 0 0 1.467201 2.031688 0 2.25738 0
52
+ Gd Gd3 1 0.22284676 0.57403627 0.63113298 1 0 2.166793 0 1.838057 0 2.220545 0 2.07356 0 2.211148 0 0 2.127981 0 2.152544 0 0 1.467207 2.031672 0 2.25739 0
53
+ H H4 1 0.83540117 0.64803661 0.94367623 1 0 0.333471 0 0.828509 0 0.522371 0 0.323514 0 0.872291 0 0 0.331546 0 0.866132 0 0 0.349288 0.317704 0 0.876953 0
54
+ H H5 1 0.16460053 0.85196560 0.44367774 1 0 0.333559 0 0.828466 0 0.522376 0 0.323633 0 0.872207 0 0 0.331663 0 0.866049 0 0 0.349326 0.317823 0 0.876869 0
55
+ H H6 1 0.16459948 0.35195852 0.05632350 1 0 0.33342 0 0.828617 0 0.522378 0 0.323458 0 0.872401 0 0 0.331489 0 0.866244 0 0 0.34925 0.317647 0 0.877062 0
56
+ H H7 1 0.83539811 0.14804249 0.55632333 1 0 0.333488 0 0.828486 0 0.52233 0 0.323553 0 0.872241 0 0 0.331587 0 0.866079 0 0 0.349266 0.317741 0 0.876906 0
57
+ H H8 1 0.46475699 0.03813958 0.72652506 1 0 0.432122 0 0.83253 0 0.614488 0 0.409572 0 0.892108 0 0 0.418801 0 0.878583 0 0 0.314545 0.402954 0 0.901837 0
58
+ H H9 1 0.53524599 0.46186079 0.22652821 1 0 0.432131 0 0.832468 0 0.614486 0 0.409578 0 0.892086 0 0 0.418806 0 0.878563 0 0 0.314537 0.40296 0 0.901816 0
59
+ H H10 1 0.53524493 0.96185729 0.27347266 1 0 0.432182 0 0.832437 0 0.614461 0 0.409626 0 0.892029 0 0 0.418856 0 0.878502 0 0 0.314561 0.403008 0 0.901759 0
60
+ H H11 1 0.46475495 0.53814299 0.77347219 1 0 0.432157 0 0.832503 0 0.61445 0 0.409608 0 0.892052 0 0 0.418837 0 0.878529 0 0 0.31455 0.402991 0 0.901781 0
61
+ H H12 1 0.53189048 0.16084519 0.77291107 1 0 0.394914 0 0.928593 0 0.641453 0 0.349625 0 1.015542 0 0 0.361582 0 0.998835 0 0 0.283649 0.341254 0 1.027184 0
62
+ H H13 1 0.46811106 0.33915437 0.27291354 1 0 0.394927 0 0.928571 0 0.641446 0 0.349633 0 1.01553 0 0 0.361591 0 0.998821 0 0 0.283659 0.341262 0 1.027171 0
63
+ H H14 1 0.46810900 0.83915167 0.22708665 1 0 0.394898 0 0.928623 0 0.641447 0 0.349591 0 1.015599 0 0 0.361548 0 0.998891 0 0 0.283642 0.341221 0 1.027239 0
64
+ H H15 1 0.53188985 0.66084855 0.72708619 1 0 0.394907 0 0.928605 0 0.641437 0 0.349601 0 1.015581 0 0 0.361558 0 0.998874 0 0 0.283645 0.34123 0 1.027223 0
65
+ H H16 1 0.91399657 0.40170557 0.93911818 1 0 0.109384 0 0.941879 0 0.078039 0 0.119038 0 1.001004 0 0 0.122604 0 0.999793 0 0 0.109541 0.116468 0 1.002039 0
66
+ H H17 1 0.08600556 0.09829505 0.43911892 1 0 0.109379 0 0.941838 0 0.078053 0 0.119023 0 1.000995 0 0 0.12258 0 0.999782 0 0 0.109522 0.116453 0 1.002029 0
67
+ H H18 1 0.08600419 0.59829302 0.06087954 1 0 0.109381 0 0.941898 0 0.078262 0 0.119046 0 1.001021 0 0 0.122603 0 0.999807 0 0 0.109541 0.116478 0 1.002052 0
68
+ H H19 1 0.91399532 0.90170700 0.56088014 1 0 0.109381 0 0.941843 0 0.078001 0 0.119039 0 1.000979 0 0 0.122602 0 0.999768 0 0 0.109526 0.11647 0 1.002013 0
69
+ H H20 1 0.74623712 0.22058075 0.91683263 1 0 0.098426 0 0.933414 0 0.128395 0 0.105885 0 0.99615 0 0 0.109136 0 0.992957 0 0 0.124727 0.103428 0 0.998634 0
70
+ H H21 1 0.25376390 0.27942071 0.41683264 1 0 0.098423 0 0.933434 0 0.128361 0 0.105885 0 0.996173 0 0 0.109136 0 0.992979 0 0 0.124728 0.103429 0 0.998656 0
71
+ H H22 1 0.25376966 0.77941529 0.08316642 1 0 0.098392 0 0.933413 0 0.128431 0 0.10586 0 0.99615 0 0 0.109111 0 0.992955 0 0 0.124704 0.103403 0 0.998634 0
72
+ H H23 1 0.74623092 0.72058304 0.58316642 1 0 0.098378 0 0.933424 0 0.128414 0 0.10585 0 0.99615 0 0 0.109103 0 0.992949 0 0 0.124699 0.103392 0 0.998638 0
73
+ H H24 1 0.58633498 0.32839215 0.66777757 1 0 0.092252 0 0.913934 0 0.102322 0 0.103193 0 0.969984 0 0 0.10573 0 0.968362 0 0 0.125691 0.101294 0 0.971287 0
74
+ H H25 1 0.41366583 0.17160900 0.16777797 1 0 0.092254 0 0.913917 0 0.10231 0 0.103194 0 0.969969 0 0 0.105731 0 0.968348 0 0 0.1257 0.101295 0 0.971274 0
75
+ H H26 1 0.41365484 0.67160811 0.33222417 1 0 0.092271 0 0.91394 0 0.102488 0 0.10318 0 0.970023 0 0 0.105715 0 0.968405 0 0 0.125723 0.101282 0 0.971325 0
76
+ H H27 1 0.58634236 0.82839222 0.83222444 1 0 0.092272 0 0.913936 0 0.102471 0 0.103171 0 0.970029 0 0 0.105706 0 0.968407 0 0 0.125701 0.101271 0 0.971333 0
77
+ H H28 1 0.74932946 0.51519840 0.67924570 1 0 0.126488 0 0.936428 0 0.109618 0 0.13715 0 0.991817 0 0 0.140214 0 0.990951 0 0 0.122341 0.134902 0 0.992671 0
78
+ H H29 1 0.25067088 0.98480436 0.17924453 1 0 0.126487 0 0.936538 0 0.109497 0 0.137162 0 0.991907 0 0 0.140224 0 0.991041 0 0 0.122361 0.134914 0 0.99276 0
79
+ H H30 1 0.25065791 0.48480185 0.32075537 1 0 0.126496 0 0.936469 0 0.10965 0 0.137137 0 0.991894 0 0 0.140196 0 0.991024 0 0 0.122323 0.134888 0 0.992747 0
80
+ H H31 1 0.74933980 0.01519861 0.82075520 1 0 0.126467 0 0.936458 0 0.109659 0 0.137153 0 0.991832 0 0 0.140211 0 0.990963 0 0 0.122336 0.134904 0 0.992686 0
81
+ C C32 1 0.96217888 0.85957379 0.93374547 1 0 0.706122 0 3.914833 0 1.711672 0 0.656736 0 4.218424 0 0 0.692521 0 4.206295 0 0 0.238407 0.632417 0 4.22581 0
82
+ C C33 1 0.03782154 0.64042582 0.43375032 1 0 0.706151 0 3.915005 0 1.711239 0 0.656674 0 4.218751 0 0 0.692457 0 4.206622 0 0 0.23831 0.632353 0 4.226139 0
83
+ C C34 1 0.03783028 0.14042053 0.06625359 1 0 0.705958 0 3.915069 0 1.711386 0 0.65666 0 4.218553 0 0 0.692443 0 4.206428 0 0 0.238375 0.632341 0 4.225937 0
84
+ C C35 1 0.96217081 0.35957705 0.56625745 1 0 0.705895 0 3.914961 0 1.711708 0 0.656527 0 4.218527 0 0 0.692303 0 4.206415 0 0 0.238301 0.632207 0 4.22591 0
85
+ C C36 1 0.99528079 0.76092988 0.87362669 1 0 0.025444 0 3.6454 0 0.384793 0 0.013161 0 3.901398 0 0 0.011898 0 3.918986 0 0 0.099724 0.013813 0 3.889827 0
86
+ C C37 1 0.00471880 0.73907397 0.37363032 1 0 0.025405 0 3.645132 0 0.38499 0 0.013145 0 3.901149 0 0 0.011881 0 3.918739 0 0 0.099718 0.013799 0 3.88958 0
87
+ C C38 1 0.00472602 0.23906702 0.12637639 1 0 0.025531 0 3.645399 0 0.385272 0 0.013148 0 3.901441 0 0 0.011887 0 3.919031 0 0 0.099707 0.013799 0 3.88987 0
88
+ C C39 1 0.99527248 0.26093321 0.62637879 1 0 0.025358 0 3.645573 0 0.385212 0 0.013124 0 3.901517 0 0 0.011866 0 3.91911 0 0 0.099676 0.013775 0 3.889947 0
89
+ C C40 1 0.07251226 0.74543034 0.79153795 1 0 0.020515 0 3.714434 0 0.477927 0 0.015753 0 3.974006 0 0 0.014002 0 3.994141 0 0 0.097036 0.016799 0 3.9605 0
90
+ C C41 1 0.92748635 0.75457081 0.29154046 1 0 0.020474 0 3.714314 0 0.477864 0 0.015737 0 3.973813 0 0 0.013984 0 3.993949 0 0 0.097013 0.01678 0 3.960312 0
91
+ C C42 1 0.92749082 0.25456481 0.20846513 1 0 0.020338 0 3.714749 0 0.477468 0 0.015634 0 3.974229 0 0 0.013878 0 3.99437 0 0 0.096946 0.01668 0 3.960722 0
92
+ C C43 1 0.07250728 0.24543379 0.70846463 1 0 0.020568 0 3.714499 0 0.477466 0 0.015737 0 3.974106 0 0 0.013978 0 3.994251 0 0 0.096984 0.016783 0 3.960597 0
93
+ C C44 1 0.18727159 0.82023438 0.73720555 1 0 0.694725 0 3.907029 0 1.676714 0 0.646264 0 4.210954 0 0 0.681425 0 4.199835 0 0 0.225924 0.622379 0 4.217695 0
94
+ C C45 1 0.81273216 0.67976761 0.23720613 1 0 0.694581 0 3.907375 0 1.676521 0 0.646174 0 4.211187 0 0 0.681335 0 4.200068 0 0 0.22587 0.622292 0 4.217929 0
95
+ C C46 1 0.81273406 0.17976424 0.26279820 1 0 0.694705 0 3.907405 0 1.676605 0 0.646311 0 4.211184 0 0 0.681473 0 4.200066 0 0 0.225985 0.622428 0 4.217926 0
96
+ C C47 1 0.18726630 0.32023530 0.76279695 1 0 0.694703 0 3.907329 0 1.676637 0 0.646284 0 4.211193 0 0 0.681447 0 4.200073 0 0 0.225938 0.6224 0 4.217932 0
97
+ C C48 1 0.93281083 0.58536754 0.81956841 1 0 0.369893 0 3.711422 0 1.051461 0 0.334864 0 3.991334 0 0 0.349935 0 4.002844 0 0 0.238367 0.324973 0 3.983043 0
98
+ C C49 1 0.06719258 0.91463453 0.31956942 1 0 0.369967 0 3.711379 0 1.051636 0 0.334916 0 3.991331 0 0 0.349985 0 4.002843 0 0 0.238332 0.325029 0 3.983037 0
99
+ C C50 1 0.06718870 0.41463104 0.18043132 1 0 0.369812 0 3.711791 0 1.052044 0 0.334839 0 3.991528 0 0 0.34991 0 4.003042 0 0 0.238346 0.324943 0 3.983249 0
100
+ C C51 1 0.93280835 0.08536925 0.68043098 1 0 0.369971 0 3.711721 0 1.051958 0 0.334975 0 3.991484 0 0 0.350048 0 4.002994 0 0 0.238376 0.325081 0 3.983199 0
101
+ C C52 1 0.84371176 0.47404228 0.81059468 1 0 0.035135 0 3.781214 0 -0.005754 0 0.049053 0 4.019895 0 0 0.050489 0 4.040977 0 0 0.016621 0.048139 0 4.005613 0
102
+ C C53 1 0.15629089 0.02595820 0.31059462 1 0 0.035165 0 3.781312 0 -0.005647 0 0.049091 0 4.019989 0 0 0.050527 0 4.04107 0 0 0.016683 0.048176 0 4.005705 0
103
+ C C54 1 0.15628528 0.52595457 0.18940505 1 0 0.035087 0 3.78145 0 -0.006026 0 0.04912 0 4.01991 0 0 0.050557 0 4.040988 0 0 0.016653 0.048207 0 4.005629 0
104
+ C C55 1 0.84371125 0.97404473 0.68940511 1 0 0.035057 0 3.781471 0 -0.005966 0 0.049124 0 4.019894 0 0 0.050561 0 4.040974 0 0 0.016696 0.048211 0 4.005613 0
105
+ C C56 1 0.84202138 0.38990736 0.87818322 1 0 -0.140884 0 3.693949 0 0.019114 0 -0.161238 0 3.942574 0 0 -0.167405 0 3.962625 0 0 -0.07545 -0.157234 0 3.929089 0
106
+ C C57 1 0.15798221 0.11009319 0.37818321 1 0 -0.140884 0 3.69392 0 0.0189 0 -0.161225 0 3.942554 0 0 -0.167379 0 3.962594 0 0 -0.075423 -0.15722 0 3.929067 0
107
+ C C58 1 0.15797938 0.61009123 0.12181584 1 0 -0.140899 0 3.693916 0 0.01898 0 -0.161325 0 3.94256 0 0 -0.167479 0 3.962599 0 0 -0.075498 -0.15732 0 3.929073 0
108
+ C C59 1 0.84201867 0.88990886 0.62181584 1 0 -0.140878 0 3.69391 0 0.019314 0 -0.161302 0 3.942524 0 0 -0.167467 0 3.962573 0 0 -0.075476 -0.157296 0 3.929036 0
109
+ C C60 1 0.75049988 0.28756742 0.86540755 1 0 0.147008 0 3.668869 0 0.520001 0 0.113583 0 3.92861 0 0 0.120378 0 3.94386 0 0 0.062274 0.109132 0 3.918375 0
110
+ C C61 1 0.24950013 0.21243396 0.36540751 1 0 0.147031 0 3.668823 0 0.520007 0 0.113586 0 3.928556 0 0 0.120384 0 3.943804 0 0 0.062266 0.109135 0 3.91832 0
111
+ C C62 1 0.24950085 0.71243031 0.13459084 1 0 0.147022 0 3.668848 0 0.519869 0 0.113542 0 3.928575 0 0 0.120336 0 3.943823 0 0 0.06228 0.109091 0 3.918341 0
112
+ C C63 1 0.75049711 0.78756893 0.63459155 1 0 0.146999 0 3.668866 0 0.51991 0 0.113534 0 3.928597 0 0 0.120328 0 3.943847 0 0 0.062277 0.109082 0 3.918361 0
113
+ C C64 1 0.66235754 0.34790764 0.72637426 1 0 0.121305 0 3.696772 0 0.504532 0 0.090944 0 3.95365 0 0 0.096419 0 3.970663 0 0 0.053399 0.087356 0 3.942264 0
114
+ C C65 1 0.33764303 0.15209359 0.22637407 1 0 0.121289 0 3.696838 0 0.504514 0 0.090916 0 3.953709 0 0 0.096393 0 3.970725 0 0 0.053367 0.087327 0 3.942323 0
115
+ C C66 1 0.33763466 0.65209091 0.27362614 1 0 0.121403 0 3.696945 0 0.503834 0 0.091018 0 3.953792 0 0 0.096493 0 3.970805 0 0 0.053439 0.08743 0 3.942404 0
116
+ C C67 1 0.66236280 0.84791022 0.77362633 1 0 0.12135 0 3.696952 0 0.503843 0 0.09098 0 3.953815 0 0 0.096455 0 3.970827 0 0 0.053434 0.087392 0 3.942428 0
117
+ C C68 1 0.75107594 0.45198735 0.73304055 1 0 -0.138823 0 3.715932 0 -0.006964 0 -0.159272 0 3.967547 0 0 -0.164641 0 3.987592 0 0 -0.07214 -0.155922 0 3.954354 0
118
+ C C69 1 0.24892583 0.04801389 0.23304039 1 0 -0.138829 0 3.716093 0 -0.00688 0 -0.159281 0 3.967702 0 0 -0.164648 0 3.987746 0 0 -0.072164 -0.15593 0 3.954507 0
119
+ C C70 1 0.24891630 0.54801206 0.26695985 1 0 -0.138772 0 3.71608 0 -0.006497 0 -0.159248 0 3.967646 0 0 -0.164607 0 3.987683 0 0 -0.072115 -0.155895 0 3.954449 0
120
+ C C71 1 0.75108119 0.95198906 0.76695934 1 0 -0.138741 0 3.716117 0 -0.006508 0 -0.159255 0 3.967671 0 0 -0.164614 0 3.987708 0 0 -0.072133 -0.155905 0 3.954477 0
121
+ C C72 1 0.53468411 0.06332625 0.00070741 1 0 0.538079 0 3.969341 0 1.644932 0 0.498406 0 4.274584 0 0 0.527516 0 4.266806 0 0 0.204517 0.478657 0 4.278932 0
122
+ C C73 1 0.46531244 0.43667382 0.50070724 1 0 0.538071 0 3.969254 0 1.644353 0 0.498403 0 4.274486 0 0 0.527514 0 4.266709 0 0 0.204536 0.478651 0 4.278837 0
123
+ C C74 1 0.46532573 0.93668795 0.99928495 1 0 0.537731 0 3.969532 0 1.6244 0 0.498038 0 4.274824 0 0 0.527151 0 4.267047 0 0 0.204423 0.478284 0 4.279174 0
124
+ C C75 1 0.53467318 0.56331086 0.49928579 1 0 0.537775 0 3.969655 0 1.62469 0 0.49809 0 4.274927 0 0 0.5272 0 4.267152 0 0 0.204452 0.478338 0 4.279276 0
125
+ N N76 1 0.91228604 0.65777456 0.89024120 1 0 -0.33351 0 3.395767 0 -1.306532 0 -0.282554 0 3.631681 0 0 -0.297244 0 3.642956 0 0 -0.361345 -0.272662 0 3.624079 0
126
+ N N77 1 0.08771343 0.84222758 0.39024279 1 0 -0.333629 0 3.395712 0 -1.306715 0 -0.282704 0 3.631642 0 0 -0.297392 0 3.642915 0 0 -0.361354 -0.272816 0 3.624042 0
127
+ N N78 1 0.08771586 0.34222145 0.10975987 1 0 -0.333376 0 3.395897 0 -1.306514 0 -0.282429 0 3.631798 0 0 -0.29712 0 3.643076 0 0 -0.36126 -0.272536 0 3.624196 0
128
+ N N79 1 0.91227904 0.15777875 0.60976096 1 0 -0.333502 0 3.395837 0 -1.306493 0 -0.282609 0 3.631712 0 0 -0.297302 0 3.642986 0 0 -0.36129 -0.272715 0 3.624112 0
129
+ N N80 1 0.03163523 0.63649303 0.75916879 1 0 -0.499552 0 3.129278 0 -1.256716 0 -0.468218 0 3.407891 0 0 -0.484128 0 3.423401 0 0 -0.379568 -0.456932 0 3.397186 0
130
+ N N81 1 0.96836840 0.86350812 0.25917134 1 0 -0.499556 0 3.12921 0 -1.256617 0 -0.468235 0 3.407844 0 0 -0.484143 0 3.423351 0 0 -0.379568 -0.456957 0 3.39714 0
131
+ N N82 1 0.96836788 0.36350299 0.24082960 1 0 -0.499476 0 3.129484 0 -1.257044 0 -0.468189 0 3.408039 0 0 -0.484096 0 3.423549 0 0 -0.379541 -0.45691 0 3.397336 0
132
+ N N83 1 0.03163004 0.13649392 0.74082906 1 0 -0.499626 0 3.129358 0 -1.257048 0 -0.468317 0 3.407986 0 0 -0.484225 0 3.423495 0 0 -0.379587 -0.457031 0 3.397283 0
133
+ N N84 1 0.66271192 0.26679938 0.79077340 1 0 -0.287686 0 3.161744 0 -1.26744 0 -0.225423 0 3.410291 0 0 -0.238374 0 3.425479 0 0 -0.296305 -0.216693 0 3.40005 0
134
+ N N85 1 0.33728959 0.23320106 0.29077260 1 0 -0.287707 0 3.161779 0 -1.267469 0 -0.225407 0 3.410302 0 0 -0.238365 0 3.425497 0 0 -0.296298 -0.216677 0 3.400061 0
135
+ N N86 1 0.33728631 0.73319661 0.20922700 1 0 -0.287785 0 3.161964 0 -1.267376 0 -0.225393 0 3.410392 0 0 -0.238345 0 3.425582 0 0 -0.296338 -0.216664 0 3.400151 0
136
+ N N87 1 0.66271132 0.76680185 0.70922713 1 0 -0.287703 0 3.161883 0 -1.267416 0 -0.225336 0 3.410329 0 0 -0.238286 0 3.425516 0 0 -0.296316 -0.216605 0 3.400088 0
137
+ O O88 1 0.88775288 0.83148707 0.00565745 1 0 -0.698132 0 2.016547 0 -1.213033 0 -0.661117 0 2.268865 0 0 -0.685977 0 2.256476 0 0 -0.384519 -0.643256 0 2.276944 0
138
+ O O89 1 0.11224444 0.66851374 0.50566019 1 0 -0.6981 0 2.016725 0 -1.212528 0 -0.661068 0 2.269092 0 0 -0.685928 0 2.256706 0 0 -0.384478 -0.643196 0 2.277172 0
139
+ O O90 1 0.11225635 0.16850898 0.99434429 1 0 -0.698037 0 2.01674 0 -1.212693 0 -0.661056 0 2.26901 0 0 -0.685916 0 2.256625 0 0 -0.384517 -0.643184 0 2.277088 0
140
+ O O91 1 0.88774923 0.33149173 0.49434490 1 0 -0.697984 0 2.016644 0 -1.212971 0 -0.660996 0 2.268963 0 0 -0.685851 0 2.256582 0 0 -0.384493 -0.643131 0 2.277037 0
141
+ O O92 1 0.99622953 0.96116156 0.90743479 1 0 -0.718555 0 2.126445 0 -1.221644 0 -0.679395 0 2.387992 0 0 -0.705806 0 2.377724 0 0 -0.395072 -0.660328 0 2.394365 0
142
+ O O93 1 0.00377356 0.53884149 0.40743760 1 0 -0.718602 0 2.12665 0 -1.221855 0 -0.679392 0 2.388215 0 0 -0.705802 0 2.377953 0 0 -0.39502 -0.660331 0 2.394581 0
143
+ O O94 1 0.00377600 0.03883361 0.09256494 1 0 -0.7185 0 2.126497 0 -1.221887 0 -0.67936 0 2.388014 0 0 -0.705771 0 2.377753 0 0 -0.395048 -0.660303 0 2.394388 0
144
+ O O95 1 0.99622508 0.46116660 0.59257017 1 0 -0.718474 0 2.126422 0 -1.221754 0 -0.679292 0 2.38792 0 0 -0.705705 0 2.37767 0 0 -0.394998 -0.660226 0 2.394298 0
145
+ O O96 1 0.23021170 0.92032440 0.76425814 1 0 -0.712275 0 2.065251 0 -1.230623 0 -0.671609 0 2.321501 0 0 -0.697565 0 2.30945 0 0 -0.391235 -0.653072 0 2.329452 0
146
+ O O97 1 0.76979197 0.57967848 0.26426005 1 0 -0.712208 0 2.06535 0 -1.230568 0 -0.671534 0 2.32151 0 0 -0.697488 0 2.30946 0 0 -0.391178 -0.653004 0 2.329455 0
147
+ O O98 1 0.76978793 0.07967678 0.23574427 1 0 -0.712225 0 2.065242 0 -1.230571 0 -0.671577 0 2.321432 0 0 -0.697531 0 2.309382 0 0 -0.391227 -0.653046 0 2.329376 0
148
+ O O99 1 0.23021007 0.42032185 0.73574236 1 0 -0.712246 0 2.065308 0 -1.230598 0 -0.671579 0 2.321505 0 0 -0.697532 0 2.309454 0 0 -0.391193 -0.65304 0 2.329454 0
149
+ O O100 1 0.23557207 0.77584631 0.66435533 1 0 -0.672552 0 1.973048 0 -1.197317 0 -0.637418 0 2.216475 0 0 -0.660746 0 2.203139 0 0 -0.387023 -0.620792 0 2.225351 0
150
+ O O101 1 0.76443314 0.72415387 0.16435735 1 0 -0.6725 0 1.973203 0 -1.197249 0 -0.637395 0 2.216603 0 0 -0.660723 0 2.203266 0 0 -0.387042 -0.620776 0 2.225474 0
151
+ O O102 1 0.76443960 0.22414975 0.33564641 1 0 -0.672541 0 1.973256 0 -1.197341 0 -0.637444 0 2.216651 0 0 -0.660773 0 2.203316 0 0 -0.387072 -0.620828 0 2.225523 0
152
+ O O103 1 0.23556288 0.27584902 0.83564573 1 0 -0.672543 0 1.973206 0 -1.197318 0 -0.637427 0 2.216607 0 0 -0.660756 0 2.20327 0 0 -0.387052 -0.620803 0 2.225483 0
153
+ O O104 1 0.43386298 0.10527934 0.76091953 1 0 -0.910502 0 1.945613 0 -1.268477 0 -0.864397 0 2.149006 0 0 -0.885081 0 2.117677 0 0 -0.64792 -0.849275 0 2.17101 0
154
+ O O105 1 0.56613861 0.39472021 0.26092192 1 0 -0.910499 0 1.945494 0 -1.268492 0 -0.864401 0 2.148949 0 0 -0.885084 0 2.117619 0 0 -0.64792 -0.849288 0 2.170946 0
155
+ O O106 1 0.56613286 0.89471837 0.23907618 1 0 -0.91052 0 1.945528 0 -1.26845 0 -0.864407 0 2.148957 0 0 -0.885091 0 2.117628 0 0 -0.647917 -0.849292 0 2.170957 0
156
+ O O107 1 0.43386346 0.60528098 0.73907512 1 0 -0.910513 0 1.945552 0 -1.268418 0 -0.864407 0 2.148969 0 0 -0.885092 0 2.11764 0 0 -0.647913 -0.849285 0 2.170974 0
157
+ O O108 1 0.45784847 0.13680505 0.95602304 1 0 -0.639201 0 2.044141 0 -1.210227 0 -0.603145 0 2.283793 0 0 -0.62546 0 2.273583 0 0 -0.368055 -0.587233 0 2.290526 0
158
+ O O109 1 0.54215103 0.36319212 0.45602409 1 0 -0.639225 0 2.044016 0 -1.209634 0 -0.603167 0 2.283667 0 0 -0.625481 0 2.273457 0 0 -0.36807 -0.58726 0 2.2904 0
159
+ O O110 1 0.54216367 0.86320484 0.04396597 1 0 -0.639085 0 2.044238 0 -1.210546 0 -0.60304 0 2.28394 0 0 -0.625358 0 2.273737 0 0 -0.368053 -0.587132 0 2.290673 0
160
+ O O111 1 0.45783701 0.63679172 0.54396424 1 0 -0.639108 0 2.044275 0 -1.210538 0 -0.603064 0 2.283977 0 0 -0.625381 0 2.273775 0 0 -0.368077 -0.587148 0 2.290714 0
161
+ O O112 1 0.66332388 0.08217045 0.04661416 1 0 -0.660326 0 2.033482 0 -1.213139 0 -0.626461 0 2.27787 0 0 -0.649696 0 2.268209 0 0 -0.374594 -0.609903 0 2.284169 0
162
+ O O113 1 0.33666757 0.41782879 0.54661146 1 0 -0.660341 0 2.03345 0 -1.213194 0 -0.626485 0 2.277846 0 0 -0.649721 0 2.268185 0 0 -0.37463 -0.609923 0 2.284163 0
163
+ O O114 1 0.33667980 0.91784199 0.95338020 1 0 -0.660185 0 2.033525 0 -1.213109 0 -0.626295 0 2.277879 0 0 -0.649533 0 2.26822 0 0 -0.374571 -0.609733 0 2.284191 0
164
+ O O115 1 0.66331916 0.58215245 0.45338492 1 0 -0.66015 0 2.033571 0 -1.213327 0 -0.626277 0 2.277946 0 0 -0.649509 0 2.268284 0 0 -0.374547 -0.609729 0 2.284268 0
qmof_database/relaxed_structures/qmof-aaea06e.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH15C7S2NO
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.23289364
5
+ _cell_length_b 10.04330957
6
+ _cell_length_c 11.74269115
7
+ _cell_angle_alpha 64.51362114
8
+ _cell_angle_beta 90.43117848
9
+ _cell_angle_gamma 78.71919912
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH15C7S2NO
12
+ _chemical_formula_sum 'K2 H30 C14 S4 N2 O2'
13
+ _cell_volume 543.38636083
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.25010220 0.52793742 0.10798452 1 0 0.870274 0 0.521469 0 0 0.804354 0 0.724246 0 0 0.817677 0 0.706442 0 0 0.614624 0.794793 0 0.736463 0
49
+ K K1 1 0.74987488 0.47207123 0.89202048 1 0 0.87028 0 0.521524 0 0 0.804358 0 0.724322 0 0 0.817679 0 0.706517 0 0 0.614686 0.794801 0 0.736542 0
50
+ H H2 1 0.76779161 0.54295651 0.49023145 1 0 0.075372 0 0.975612 0 0 0.08846 0 1.04332 0 0 0.08934 0 1.043217 0 0 0.099837 0.088223 0 1.042935 0
51
+ H H3 1 0.23213011 0.45703419 0.50975887 1 0 0.075379 0 0.975483 0 0 0.088325 0 1.043389 0 0 0.089207 0 1.043279 0 0 0.099758 0.088087 0 1.043002 0
52
+ H H4 1 0.68675472 0.38642011 0.61772542 1 0 0.068298 0 0.983298 0 0 0.079809 0 1.056656 0 0 0.080555 0 1.056885 0 0 0.100595 0.079071 0 1.056974 0
53
+ H H5 1 0.31318752 0.61356740 0.38226763 1 0 0.068261 0 0.983265 0 0 0.079777 0 1.056617 0 0 0.080522 0 1.05684 0 0 0.100591 0.079038 0 1.056926 0
54
+ H H6 1 0.83687160 0.15253835 0.46297706 1 0 0.045601 0 0.948384 0 0 0.062791 0 1.002469 0 0 0.063331 0 1.002681 0 0 0.099711 0.06216 0 1.002823 0
55
+ H H7 1 0.16310392 0.84745170 0.53701381 1 0 0.045628 0 0.948406 0 0 0.062738 0 1.002572 0 0 0.063279 0 1.002783 0 0 0.099663 0.062105 0 1.002926 0
56
+ H H8 1 0.29792176 0.24464118 0.54128938 1 0 0.102055 0 0.986024 0 0 0.121025 0 1.051991 0 0 0.122454 0 1.052164 0 0 0.084833 0.119979 0 1.051919 0
57
+ H H9 1 0.70207342 0.75533827 0.45873349 1 0 0.102047 0 0.985899 0 0 0.120978 0 1.051935 0 0 0.122409 0 1.052105 0 0 0.084817 0.119933 0 1.051861 0
58
+ H H10 1 0.42756880 0.06424950 0.54972887 1 0 0.106993 0 0.953954 0 0 0.135722 0 1.004791 0 0 0.136389 0 1.005824 0 0 0.093011 0.135579 0 1.003363 0
59
+ H H11 1 0.57241810 0.93573741 0.45027076 1 0 0.107058 0 0.95384 0 0 0.135748 0 1.004717 0 0 0.136408 0 1.005754 0 0 0.093078 0.135605 0 1.003283 0
60
+ H H12 1 0.36081566 0.22499028 0.39952989 1 0 0.097187 0 0.976622 0 0 0.108896 0 1.057658 0 0 0.110579 0 1.057591 0 0 0.081146 0.107579 0 1.057792 0
61
+ H H13 1 0.63913499 0.77499884 0.60048289 1 0 0.097177 0 0.976591 0 0 0.108861 0 1.057652 0 0 0.110546 0 1.057583 0 0 0.081108 0.107543 0 1.057793 0
62
+ H H14 1 0.00273884 0.16653980 0.66540861 1 0 0.102994 0 0.980378 0 0 0.120785 0 1.048891 0 0 0.122352 0 1.04874 0 0 0.083597 0.118911 0 1.050108 0
63
+ H H15 1 0.99726230 0.83347208 0.33457530 1 0 0.10299 0 0.980443 0 0 0.120779 0 1.048944 0 0 0.122346 0 1.048793 0 0 0.083561 0.1189 0 1.050165 0
64
+ H H16 1 0.86986904 0.00850082 0.68659839 1 0 0.105544 0 0.966669 0 0 0.125879 0 1.032716 0 0 0.126858 0 1.033443 0 0 0.08651 0.124415 0 1.033181 0
65
+ H H17 1 0.13015474 0.99148860 0.31339563 1 0 0.105567 0 0.966638 0 0 0.125885 0 1.032709 0 0 0.126865 0 1.033434 0 0 0.086523 0.124433 0 1.033156 0
66
+ H H18 1 0.68036650 0.15889623 0.71244504 1 0 0.095194 0 0.975201 0 0 0.112757 0 1.045271 0 0 0.114307 0 1.045041 0 0 0.07982 0.111371 0 1.045864 0
67
+ H H19 1 0.31964027 0.84109759 0.28754831 1 0 0.095324 0 0.975135 0 0 0.11288 0 1.0452 0 0 0.114433 0 1.044969 0 0 0.079851 0.111492 0 1.045788 0
68
+ H H20 1 0.28553134 0.10309947 0.08242536 1 0 0.024824 0 0.944144 0 0 0.042457 0 1.008977 0 0 0.042011 0 1.009439 0 0 0.092628 0.04258 0 1.008907 0
69
+ H H21 1 0.71453667 0.89692468 0.91757017 1 0 0.024723 0 0.944221 0 0 0.042415 0 1.009065 0 0 0.041969 0 1.009527 0 0 0.092547 0.042542 0 1.008984 0
70
+ H H22 1 0.44673493 0.14283654 0.19416997 1 0 0.048796 0 0.921685 0 0 0.063303 0 0.987342 0 0 0.063426 0 0.987302 0 0 0.099915 0.063059 0 0.987666 0
71
+ H H23 1 0.55328593 0.85719960 0.80581803 1 0 0.048805 0 0.92164 0 0 0.063341 0 0.987314 0 0 0.063464 0 0.987274 0 0 0.099976 0.063099 0 0.98764 0
72
+ H H24 1 0.69385289 0.11881957 0.96416649 1 0 0.097174 0 0.962104 0 0 0.116914 0 1.028 0 0 0.118179 0 1.028327 0 0 0.088021 0.115745 0 1.028028 0
73
+ H H25 1 0.30624235 0.88117790 0.03585437 1 0 0.097204 0 0.962316 0 0 0.116871 0 1.028197 0 0 0.118136 0 1.028524 0 0 0.087985 0.115703 0 1.02822 0
74
+ H H26 1 0.75212011 0.97123369 0.12172557 1 0 0.114848 0 0.948483 0 0 0.14044 0 1.002263 0 0 0.14129 0 1.00327 0 0 0.091889 0.139512 0 1.002051 0
75
+ H H27 1 0.24794660 0.02876610 0.87831002 1 0 0.114806 0 0.948574 0 0 0.140348 0 1.002398 0 0 0.141196 0 1.003403 0 0 0.09181 0.139424 0 1.002187 0
76
+ H H28 1 0.85423944 0.14144229 0.08803919 1 0 0.099143 0 0.969885 0 0 0.121414 0 1.031126 0 0 0.122707 0 1.031207 0 0 0.088239 0.120346 0 1.031125 0
77
+ H H29 1 0.14581089 0.85857763 0.91198116 1 0 0.099142 0 0.969747 0 0 0.12132 0 1.031079 0 0 0.122614 0 1.03116 0 0 0.088226 0.120253 0 1.031079 0
78
+ H H30 1 0.30392883 0.33832319 0.92868356 1 0 0.283633 0 1.062124 0 0 0.258985 0 1.14529 0 0 0.268908 0 1.134889 0 0 0.234137 0.252279 0 1.151821 0
79
+ H H31 1 0.69607730 0.66168655 0.07130538 1 0 0.283531 0 1.062363 0 0 0.25889 0 1.145481 0 0 0.268812 0 1.135042 0 0 0.234011 0.252184 0 1.152011 0
80
+ C C32 1 0.64559056 0.45956625 0.51584091 1 0 -0.025029 0 3.628486 0 0 -0.084307 0 3.874795 0 0 -0.080966 0 3.88687 0 0 -0.069079 -0.086658 0 3.866574 0
81
+ C C33 1 0.35435647 0.54042357 0.48415120 1 0 -0.024777 0 3.628125 0 0 -0.084027 0 3.87451 0 0 -0.080666 0 3.886574 0 0 -0.068933 -0.086366 0 3.866265 0
82
+ C C34 1 0.71115653 0.20498629 0.51378341 1 0 0.211626 0 3.588872 0 0 0.202186 0 3.821722 0 0 0.207007 0 3.837701 0 0 0.005266 0.198911 0 3.810453 0
83
+ C C35 1 0.28882878 0.79500394 0.48621155 1 0 0.211722 0 3.588777 0 0 0.202357 0 3.821517 0 0 0.207178 0 3.837498 0 0 0.005356 0.199064 0 3.810295 0
84
+ C C36 1 0.43289806 0.18432153 0.49943281 1 0 -0.338469 0 3.651921 0 0 -0.418512 0 3.889066 0 0 -0.421873 0 3.899048 0 0 -0.246615 -0.415691 0 3.881203 0
85
+ C C37 1 0.56709477 0.81566679 0.50057729 1 0 -0.338398 0 3.651594 0 0 -0.418402 0 3.888817 0 0 -0.421759 0 3.898788 0 0 -0.246621 -0.41558 0 3.880965 0
86
+ C C38 1 0.82256408 0.13171059 0.65284203 1 0 -0.351497 0 3.680963 0 0 -0.432785 0 3.921976 0 0 -0.435795 0 3.931486 0 0 -0.248975 -0.429449 0 3.915824 0
87
+ C C39 1 0.17744473 0.86828201 0.34714667 1 0 -0.351687 0 3.68084 0 0 -0.432916 0 3.92179 0 0 -0.43593 0 3.931298 0 0 -0.248951 -0.429581 0 3.915628 0
88
+ C C40 1 0.77408292 0.43191416 0.32548381 1 0 0.258673 0 3.812433 0 0 0.235269 0 4.112763 0 0 0.259094 0 4.121733 0 0 0.112121 0.219284 0 4.105618 0
89
+ C C41 1 0.22587231 0.56808497 0.67451230 1 0 0.258853 0 3.812639 0 0 0.235485 0 4.112883 0 0 0.259316 0 4.12185 0 0 0.112235 0.219498 0 4.10574 0
90
+ C C42 1 0.43563373 0.16006133 0.09513756 1 0 0.201641 0 3.655039 0 0 0.15122 0 3.92719 0 0 0.159192 0 3.933674 0 0 -0.084019 0.1455 0 3.922766 0
91
+ C C43 1 0.56440626 0.83997050 0.90485445 1 0 0.201843 0 3.654812 0 0 0.151222 0 3.927177 0 0 0.159194 0 3.933658 0 0 -0.083857 0.145507 0 3.922758 0
92
+ C C44 1 0.69916404 0.09465550 0.06498315 1 0 -0.342999 0 3.701133 0 0 -0.417176 0 3.939395 0 0 -0.420666 0 3.949615 0 0 -0.252934 -0.414122 0 3.93235 0
93
+ C C45 1 0.30089536 0.90535079 0.93503808 1 0 -0.343041 0 3.701221 0 0 -0.416964 0 3.939602 0 0 -0.420456 0 3.949826 0 0 -0.25286 -0.413916 0 3.93256 0
94
+ S S46 1 0.77838692 0.62306942 0.25520781 1 0 -0.540341 0 1.993295 0 0 -0.508649 0 2.307093 0 0 -0.523557 0 2.300257 0 0 -0.235252 -0.498072 0 2.312102 0
95
+ S S47 1 0.22152988 0.37693053 0.74479008 1 0 -0.540378 0 1.993312 0 0 -0.508668 0 2.307074 0 0 -0.523579 0 2.300244 0 0 -0.235255 -0.498084 0 2.312083 0
96
+ S S48 1 0.83517507 0.32675253 0.24166513 1 0 -0.577001 0 1.92672 0 0 -0.552662 0 2.242535 0 0 -0.566883 0 2.235685 0 0 -0.28552 -0.542299 0 2.247881 0
97
+ S S49 1 0.16481812 0.67324561 0.75832159 1 0 -0.57703 0 1.92697 0 0 -0.552681 0 2.24275 0 0 -0.5669 0 2.235904 0 0 -0.28553 -0.542306 0 2.248086 0
98
+ N N50 1 0.71999998 0.36756496 0.44802868 1 0 -0.158644 0 3.324744 0 0 -0.062643 0 3.540655 0 0 -0.081981 0 3.564163 0 0 -0.258725 -0.049842 0 3.524578 0
99
+ N N51 1 0.27994952 0.63242830 0.55196293 1 0 -0.159085 0 3.324988 0 0 -0.063056 0 3.540828 0 0 -0.082411 0 3.564342 0 0 -0.258942 -0.050244 0 3.524748 0
100
+ O O52 1 0.35227627 0.32057675 0.01845172 1 0 -0.675937 0 2.21501 0 0 -0.615937 0 2.457607 0 0 -0.633946 0 2.447158 0 0 -0.55485 -0.603183 0 2.463898 0
101
+ O O53 1 0.64778508 0.67944251 0.98153127 1 0 -0.675895 0 2.214785 0 0 -0.615862 0 2.457503 0 0 -0.633861 0 2.446995 0 0 -0.554764 -0.603113 0 2.463792 0