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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-020e5f6.cif +445 -0
  2. qmof_database/relaxed_structures/qmof-0467156.cif +127 -0
  3. qmof_database/relaxed_structures/qmof-04ab17d.cif +79 -0
  4. qmof_database/relaxed_structures/qmof-06ba8af.cif +176 -0
  5. qmof_database/relaxed_structures/qmof-0a0e6b0.cif +143 -0
  6. qmof_database/relaxed_structures/qmof-145f48b.cif +185 -0
  7. qmof_database/relaxed_structures/qmof-16e1f3f.cif +265 -0
  8. qmof_database/relaxed_structures/qmof-16f859b.cif +93 -0
  9. qmof_database/relaxed_structures/qmof-19ecdb0.cif +104 -0
  10. qmof_database/relaxed_structures/qmof-201af6e.cif +253 -0
  11. qmof_database/relaxed_structures/qmof-22ff445.cif +153 -0
  12. qmof_database/relaxed_structures/qmof-275c155.cif +433 -0
  13. qmof_database/relaxed_structures/qmof-27e7e43.cif +154 -0
  14. qmof_database/relaxed_structures/qmof-2a3833a.cif +135 -0
  15. qmof_database/relaxed_structures/qmof-31d6986.cif +155 -0
  16. qmof_database/relaxed_structures/qmof-324b117.cif +92 -0
  17. qmof_database/relaxed_structures/qmof-33386bb.cif +97 -0
  18. qmof_database/relaxed_structures/qmof-340b60d.cif +88 -0
  19. qmof_database/relaxed_structures/qmof-38fda8a.cif +149 -0
  20. qmof_database/relaxed_structures/qmof-3af7fe3.cif +113 -0
  21. qmof_database/relaxed_structures/qmof-3f54b7d.cif +97 -0
  22. qmof_database/relaxed_structures/qmof-40d5d11.cif +154 -0
  23. qmof_database/relaxed_structures/qmof-425fd89.cif +149 -0
  24. qmof_database/relaxed_structures/qmof-44399ca.cif +127 -0
  25. qmof_database/relaxed_structures/qmof-46a5fba.cif +177 -0
  26. qmof_database/relaxed_structures/qmof-47cbbc2.cif +111 -0
  27. qmof_database/relaxed_structures/qmof-4db34af.cif +119 -0
  28. qmof_database/relaxed_structures/qmof-50c5905.cif +81 -0
  29. qmof_database/relaxed_structures/qmof-594c034.cif +149 -0
  30. qmof_database/relaxed_structures/qmof-5a2aa24.cif +113 -0
  31. qmof_database/relaxed_structures/qmof-5f9623c.cif +123 -0
  32. qmof_database/relaxed_structures/qmof-60cfddb.cif +317 -0
  33. qmof_database/relaxed_structures/qmof-6518f6f.cif +131 -0
  34. qmof_database/relaxed_structures/qmof-652d6b7.cif +153 -0
  35. qmof_database/relaxed_structures/qmof-658d64a.cif +157 -0
  36. qmof_database/relaxed_structures/qmof-696e454.cif +157 -0
  37. qmof_database/relaxed_structures/qmof-6a62f82.cif +181 -0
  38. qmof_database/relaxed_structures/qmof-807e547.cif +161 -0
  39. qmof_database/relaxed_structures/qmof-810dc2c.cif +141 -0
  40. qmof_database/relaxed_structures/qmof-86777db.cif +109 -0
  41. qmof_database/relaxed_structures/qmof-8a385b6.cif +217 -0
  42. qmof_database/relaxed_structures/qmof-8c0a960.cif +115 -0
  43. qmof_database/relaxed_structures/qmof-8c21d01.cif +103 -0
  44. qmof_database/relaxed_structures/qmof-8c7fa0e.cif +189 -0
  45. qmof_database/relaxed_structures/qmof-9306305.cif +124 -0
  46. qmof_database/relaxed_structures/qmof-930e104.cif +116 -0
  47. qmof_database/relaxed_structures/qmof-947248f.cif +109 -0
  48. qmof_database/relaxed_structures/qmof-95f2218.cif +101 -0
  49. qmof_database/relaxed_structures/qmof-96eb05f.cif +205 -0
  50. qmof_database/relaxed_structures/qmof-9714d1f.cif +83 -0
qmof_database/relaxed_structures/qmof-020e5f6.cif ADDED
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1
+ # generated using pymatgen
2
+ data_Zn2H35C51N7O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.31329781
5
+ _cell_length_b 15.31330356
6
+ _cell_length_c 37.43445457
7
+ _cell_angle_alpha 86.10351970
8
+ _cell_angle_beta 86.10356922
9
+ _cell_angle_gamma 74.59887672
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H35C51N7O8
12
+ _chemical_formula_sum 'Zn8 H140 C204 N28 O32'
13
+ _cell_volume 8432.11230963
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 0.99825579 0.26209463 0.32461704 1 1.294872 0 0.669512 0.846407 0 2.380772 0
35
+ Zn Zn1 1 0.98751882 0.25046529 0.40163866 1 1.295525 0 0.67021 0.838864 0 2.376341 0
36
+ Zn Zn2 1 0.26209549 0.99825722 0.82461897 1 1.294732 0 0.669556 0.846511 0 2.380807 0
37
+ Zn Zn3 1 0.25046830 0.98752154 0.90164104 1 1.295619 0 0.670244 0.838939 0 2.376185 0
38
+ Zn Zn4 1 0.73789822 0.00174358 0.17538194 1 1.294851 0 0.669522 0.846524 0 2.380698 0
39
+ Zn Zn5 1 0.74952811 0.01248118 0.09836028 1 1.295332 0 0.670192 0.83885 0 2.376353 0
40
+ Zn Zn6 1 0.00174203 0.73789663 0.67538161 1 1.294726 0 0.669473 0.8464 0 2.380829 0
41
+ Zn Zn7 1 0.01248171 0.74952789 0.59835986 1 1.295304 0 0.670179 0.838876 0 2.376312 0
42
+ H H8 1 0.90755532 0.99709643 0.41168662 1 0.08065 0 0.102828 0.103375 0 1.005947 0
43
+ H H9 1 0.28724341 0.16408594 0.42149790 1 0.083577 0 0.101268 0.103471 0 1.001564 0
44
+ H H10 1 0.27362412 0.26953999 0.31228843 1 0.063266 0 0.103319 0.109417 0 0.998671 0
45
+ H H11 1 0.04707318 0.13274671 0.53490594 1 0.114842 0 0.122602 0.121797 0 1.034473 0
46
+ H H12 1 0.43520861 0.27213619 0.31139493 1 0.043005 0 0.099853 0.099334 0 1.00608 0
47
+ H H13 1 0.11369719 0.20869795 0.47200479 1 0.157246 0 0.130266 0.130064 0 0.980839 0
48
+ H H14 1 0.96573847 0.00719567 0.54653952 1 0.075678 0 0.107091 0.116407 0 1.010385 0
49
+ H H15 1 0.85930874 0.95519726 0.58964045 1 0.127059 0 0.107762 0.122257 0 1.026797 0
50
+ H H16 1 0.44970231 0.16270734 0.42060957 1 0.04692 0 0.10009 0.099296 0 1.0053 0
51
+ H H17 1 0.89017863 0.83886838 0.41200371 1 0.069366 0 0.101093 0.097293 0 1.011502 0
52
+ H H18 1 0.98781152 0.52355800 0.41998788 1 0.104243 0 0.107599 0.11405 0 0.992409 0
53
+ H H19 1 0.69429582 0.28724048 0.41910372 1 0.07898 0 0.098016 0.099442 0 1.011815 0
54
+ H H20 1 0.84317393 0.20751430 0.45906969 1 0.162902 0 0.144913 0.113413 0 0.991697 0
55
+ H H21 1 0.28039611 0.02835784 0.59020547 1 0.067988 0 0.099938 0.095631 0 0.995283 0
56
+ H H22 1 0.73728617 0.21477768 0.30943555 1 0.104429 0 0.101894 0.10826 0 1.000625 0
57
+ H H23 1 0.53922493 0.26444336 0.42087577 1 0.048537 0 0.09842 0.097068 0 1.009029 0
58
+ H H24 1 0.39013053 0.96896133 0.74748121 1 0.155859 0 0.15045 0.109778 0 0.946532 0
59
+ H H25 1 0.46608452 0.02782454 0.69443655 1 0.076349 0 0.10626 0.115096 0 1.014539 0
60
+ H H26 1 0.06364490 0.95715879 0.31194045 1 0.102118 0 0.106368 0.106393 0 1.008091 0
61
+ H H27 1 0.98529623 0.68706955 0.42002091 1 0.05669 0 0.096968 0.094001 0 1.015291 0
62
+ H H28 1 0.75363723 0.24452643 0.51701551 1 0.076983 0 0.112107 0.119523 0 0.989471 0
63
+ H H29 1 0.64536954 0.19050270 0.56026882 1 0.112884 0 0.112385 0.117618 0 0.981266 0
64
+ H H30 1 0.21021633 0.02972025 0.65143611 1 0.072108 0 0.099429 0.104732 0 1.051086 0
65
+ H H31 1 0.05129366 0.79848502 0.31280698 1 0.063447 0 0.103384 0.104549 0 0.996677 0
66
+ H H32 1 0.58306543 0.19004314 0.31088382 1 0.055739 0 0.096166 0.092179 0 1.01517 0
67
+ H H33 1 0.94334758 0.71494283 0.30661096 1 0.058271 0 0.097157 0.092992 0 1.018519 0
68
+ H H34 1 0.44451358 0.02783432 0.58064723 1 0.08717 0 0.103769 0.109552 0 1.004867 0
69
+ H H35 1 0.94556022 0.55157671 0.30728803 1 0.100083 0 0.103886 0.107834 0 1.00143 0
70
+ H H36 1 0.14620487 0.14523909 0.77011867 1 0.071341 0 0.113646 0.081648 0 0.9519 0
71
+ H H37 1 0.17088993 0.14045052 0.69818003 1 0.088722 0 0.111374 0.075032 0 0.988655 0
72
+ H H38 1 0.80976660 0.93687186 0.66494831 1 0.120566 0 0.110175 0.138735 0 1.011653 0
73
+ H H39 1 0.75504668 0.04102702 0.68556545 1 0.096154 0 0.113035 0.131032 0 0.969134 0
74
+ H H40 1 0.82134511 0.04211485 0.64440152 1 0.083519 0 0.106592 0.119366 0 1.038138 0
75
+ H H41 1 0.07841148 0.98541700 0.77374078 1 0.120483 0 0.10414 0.120971 0 1.059905 0
76
+ H H42 1 0.11663336 0.97103450 0.69741820 1 0.100748 0 0.106534 0.124313 0 1.027007 0
77
+ H H43 1 0.99709625 0.90755563 0.91168796 1 0.080608 0 0.102804 0.103365 0 1.005941 0
78
+ H H44 1 0.16408139 0.28724552 0.92150006 1 0.083525 0 0.101249 0.103466 0 1.001498 0
79
+ H H45 1 0.26953668 0.27362939 0.81229104 1 0.063216 0 0.103292 0.109386 0 0.998809 0
80
+ H H46 1 0.13274400 0.04707307 0.03490817 1 0.115159 0 0.122604 0.121795 0 1.034434 0
81
+ H H47 1 0.27213285 0.43521242 0.81139781 1 0.043118 0 0.099862 0.099308 0 1.00611 0
82
+ H H48 1 0.20869824 0.11370011 0.97200739 1 0.157214 0 0.130239 0.130062 0 0.980819 0
83
+ H H49 1 0.00719775 0.96573882 0.04654009 1 0.075624 0 0.107093 0.116414 0 1.010362 0
84
+ H H50 1 0.95519653 0.85930808 0.08964051 1 0.127044 0 0.107784 0.122247 0 1.026727 0
85
+ H H51 1 0.16270340 0.44970550 0.92061300 1 0.046704 0 0.100079 0.099213 0 1.005286 0
86
+ H H52 1 0.83886965 0.89017623 0.91200372 1 0.06935 0 0.101089 0.097299 0 1.011485 0
87
+ H H53 1 0.52355882 0.98781176 0.91998882 1 0.10394 0 0.10756 0.114024 0 0.992459 0
88
+ H H54 1 0.28724514 0.69429643 0.91910617 1 0.078804 0 0.097962 0.099401 0 1.011809 0
89
+ H H55 1 0.20751762 0.84317597 0.95907103 1 0.162973 0 0.144917 0.113341 0 0.991754 0
90
+ H H56 1 0.02835701 0.28039518 0.09020441 1 0.067914 0 0.099981 0.095663 0 0.99532 0
91
+ H H57 1 0.21478152 0.73728678 0.80943800 1 0.104549 0 0.101899 0.108233 0 1.00063 0
92
+ H H58 1 0.26444560 0.53922578 0.92087803 1 0.048466 0 0.098388 0.097047 0 1.008964 0
93
+ H H59 1 0.96896466 0.39012910 0.24747967 1 0.155936 0 0.150435 0.109769 0 0.946566 0
94
+ H H60 1 0.02782367 0.46608106 0.19443606 1 0.076445 0 0.106287 0.115124 0 1.014584 0
95
+ H H61 1 0.95715859 0.06364815 0.81194239 1 0.102203 0 0.106337 0.106292 0 1.008116 0
96
+ H H62 1 0.68707060 0.98529640 0.92002108 1 0.056388 0 0.096936 0.093966 0 1.015319 0
97
+ H H63 1 0.24452702 0.75363561 0.01701599 1 0.077004 0 0.112108 0.119538 0 0.989458 0
98
+ H H64 1 0.19050196 0.64536714 0.06026884 1 0.112852 0 0.112368 0.117608 0 0.981243 0
99
+ H H65 1 0.02972107 0.21021330 0.15143481 1 0.072445 0 0.099446 0.104736 0 1.051021 0
100
+ H H66 1 0.79848575 0.05129419 0.81280734 1 0.063488 0 0.103377 0.104547 0 0.996611 0
101
+ H H67 1 0.19004259 0.58306848 0.81088661 1 0.055918 0 0.096222 0.09225 0 1.0152 0
102
+ H H68 1 0.71494314 0.94334011 0.80661163 1 0.058314 0 0.097178 0.09299 0 1.018516 0
103
+ H H69 1 0.02783234 0.44451443 0.08064666 1 0.087092 0 0.103739 0.109496 0 1.004925 0
104
+ H H70 1 0.55157655 0.94555401 0.80728945 1 0.1001 0 0.103876 0.107792 0 1.00151 0
105
+ H H71 1 0.14523582 0.14620075 0.27011781 1 0.070748 0 0.113685 0.081734 0 0.951907 0
106
+ H H72 1 0.14044767 0.17088304 0.19817949 1 0.088776 0 0.111365 0.075083 0 0.988661 0
107
+ H H73 1 0.93687133 0.80976610 0.16494757 1 0.120505 0 0.11022 0.13882 0 1.011516 0
108
+ H H74 1 0.04102453 0.75504538 0.18556490 1 0.0962 0 0.113048 0.131026 0 0.969131 0
109
+ H H75 1 0.04211384 0.82134396 0.14440091 1 0.083553 0 0.10659 0.119384 0 1.038044 0
110
+ H H76 1 0.98541202 0.07841501 0.27374100 1 0.120452 0 0.104159 0.121096 0 1.059803 0
111
+ H H77 1 0.97102492 0.11663541 0.19741829 1 0.100856 0 0.106557 0.124328 0 1.027005 0
112
+ H H78 1 0.00289812 0.09244563 0.08831559 1 0.080735 0 0.102852 0.103443 0 1.005897 0
113
+ H H79 1 0.83591231 0.71275791 0.07850104 1 0.083539 0 0.101245 0.103423 0 1.001562 0
114
+ H H80 1 0.73045973 0.72637660 0.18771046 1 0.063296 0 0.103282 0.109377 0 0.998734 0
115
+ H H81 1 0.86725242 0.95292177 0.96509495 1 0.113792 0 0.122591 0.121823 0 1.034413 0
116
+ H H82 1 0.72786355 0.56479356 0.18860476 1 0.043027 0 0.099843 0.099326 0 1.006108 0
117
+ H H83 1 0.79129952 0.88629962 0.02799585 1 0.157161 0 0.13026 0.130027 0 0.980855 0
118
+ H H84 1 0.99280005 0.03425963 0.95345997 1 0.075695 0 0.107101 0.116385 0 1.010369 0
119
+ H H85 1 0.04479990 0.14069072 0.91036037 1 0.127054 0 0.107782 0.122295 0 1.026736 0
120
+ H H86 1 0.83729232 0.55029738 0.07939021 1 0.046908 0 0.100069 0.099277 0 1.005284 0
121
+ H H87 1 0.16112676 0.10982058 0.08799883 1 0.069528 0 0.101031 0.097162 0 1.011413 0
122
+ H H88 1 0.47643489 0.01219233 0.08001093 1 0.103971 0 0.107547 0.113975 0 0.992435 0
123
+ H H89 1 0.71275806 0.30570518 0.08089500 1 0.078929 0 0.097988 0.099466 0 1.011763 0
124
+ H H90 1 0.79248288 0.15682308 0.04092975 1 0.162982 0 0.144928 0.113349 0 0.991758 0
125
+ H H91 1 0.97164621 0.71959857 0.90979643 1 0.068325 0 0.099922 0.095605 0 0.99536 0
126
+ H H92 1 0.78521828 0.26271309 0.19056358 1 0.104478 0 0.101909 0.108255 0 1.000612 0
127
+ H H93 1 0.73555488 0.46077653 0.07912373 1 0.048501 0 0.098396 0.097016 0 1.009047 0
128
+ H H94 1 0.03100269 0.60985568 0.75251966 1 0.155494 0 0.150438 0.109887 0 0.946482 0
129
+ H H95 1 0.97216666 0.53392327 0.80556350 1 0.076407 0 0.106261 0.115066 0 1.014641 0
130
+ H H96 1 0.04284059 0.93634012 0.18805763 1 0.102281 0 0.106431 0.106482 0 1.008004 0
131
+ H H97 1 0.31292313 0.01470245 0.07997934 1 0.056472 0 0.096958 0.093985 0 1.015274 0
132
+ H H98 1 0.75547009 0.24636104 0.98298520 1 0.09263 0 0.112073 0.119521 0 0.989518 0
133
+ H H99 1 0.80949447 0.35463035 0.93973235 1 0.112892 0 0.112402 0.117653 0 0.981225 0
134
+ H H100 1 0.97029230 0.78978239 0.84856705 1 0.071608 0 0.099464 0.104759 0 1.05106 0
135
+ H H101 1 0.20151615 0.94868945 0.18719246 1 0.062654 0 0.103408 0.104639 0 0.996657 0
136
+ H H102 1 0.80995517 0.41693257 0.18911525 1 0.055818 0 0.096177 0.092181 0 1.015254 0
137
+ H H103 1 0.28505333 0.05664297 0.19338939 1 0.058256 0 0.097152 0.092926 0 1.018624 0
138
+ H H104 1 0.97216207 0.55548163 0.91935301 1 0.087146 0 0.103781 0.109515 0 1.004852 0
139
+ H H105 1 0.44841786 0.05443876 0.19271191 1 0.099934 0 0.103912 0.107905 0 1.001375 0
140
+ H H106 1 0.85481403 0.85383584 0.72988367 1 0.072027 0 0.113693 0.081664 0 0.952051 0
141
+ H H107 1 0.85960423 0.82914843 0.80182260 1 0.090182 0 0.111321 0.074822 0 0.988754 0
142
+ H H108 1 0.06312578 0.19023318 0.83505329 1 0.120615 0 0.11019 0.138756 0 1.01163 0
143
+ H H109 1 0.95897394 0.24495289 0.81443515 1 0.096211 0 0.113039 0.13103 0 0.969136 0
144
+ H H110 1 0.95788125 0.17865454 0.85559841 1 0.083445 0 0.106575 0.119385 0 1.038079 0
145
+ H H111 1 0.01469236 0.92152960 0.72625477 1 0.119883 0 0.104163 0.12104 0 1.059754 0
146
+ H H112 1 0.02906788 0.88332858 0.80257700 1 0.103988 0 0.106658 0.124552 0 1.026907 0
147
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322
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341
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342
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343
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344
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345
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346
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347
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348
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350
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351
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354
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355
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356
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357
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358
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359
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360
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361
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362
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363
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364
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365
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366
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367
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368
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369
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370
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371
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372
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373
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374
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375
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376
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377
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378
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379
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380
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381
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382
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383
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384
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385
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386
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387
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388
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389
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390
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391
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392
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393
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394
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395
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396
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397
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398
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399
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400
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401
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402
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403
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404
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405
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406
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407
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408
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409
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410
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411
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412
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413
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414
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415
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416
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422
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qmof_database/relaxed_structures/qmof-0467156.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_RbH3C7N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.33098511
5
+ _cell_length_b 7.70812039
6
+ _cell_length_c 16.90936279
7
+ _cell_angle_alpha 95.91126120
8
+ _cell_angle_beta 90.00086053
9
+ _cell_angle_gamma 89.99963266
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural RbH3C7N2O7
12
+ _chemical_formula_sum 'Rb4 H12 C28 N8 O28'
13
+ _cell_volume 950.43536354
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
+ Rb Rb0 1 0.84106321 0.38715357 0.79762546 1 0 0.944954 0 0.476194 0 0 0.891507 0 0.690241 0 0 0.907762 0 0.66579 0 0 0.805055 0.879548 0 0.707485 0
49
+ Rb Rb1 1 0.34106251 0.61284599 0.70237227 1 0 0.94497 0 0.476145 0 0 0.891541 0 0.690161 0 0 0.907793 0 0.665718 0 0 0.805058 0.87958 0 0.707401 0
50
+ Rb Rb2 1 0.15893643 0.61285361 0.20237382 1 0 0.944943 0 0.476191 0 0 0.891503 0 0.690217 0 0 0.907762 0 0.665781 0 0 0.80505 0.879538 0 0.70746 0
51
+ Rb Rb3 1 0.65893304 0.38715467 0.29762674 1 0 0.944953 0 0.47617 0 0 0.891519 0 0.690175 0 0 0.907771 0 0.665754 0 0 0.805046 0.879555 0 0.707415 0
52
+ H H4 1 0.41899785 0.30951165 0.03663974 1 0 0.147061 0 0.951098 0 0 0.150164 0 1.019312 0 0 0.15497 0 1.013054 0 0 0.129724 0.146653 0 1.023597 0
53
+ H H5 1 0.91900362 0.69048759 0.46336212 1 0 0.14706 0 0.951149 0 0 0.150155 0 1.019343 0 0 0.15496 0 1.013085 0 0 0.129713 0.146635 0 1.023656 0
54
+ H H6 1 0.58100724 0.69048255 0.96336253 1 0 0.147089 0 0.95109 0 0 0.150199 0 1.019284 0 0 0.155005 0 1.013022 0 0 0.129731 0.146679 0 1.023593 0
55
+ H H7 1 0.08098510 0.30951440 0.53663872 1 0 0.147087 0 0.951168 0 0 0.150181 0 1.019402 0 0 0.154985 0 1.013142 0 0 0.129698 0.146673 0 1.023683 0
56
+ H H8 1 0.18914985 0.01966140 0.82791673 1 0 0.135054 0 0.942289 0 0 0.135701 0 1.015809 0 0 0.141061 0 1.008666 0 0 0.127849 0.131809 0 1.020773 0
57
+ H H9 1 0.68914493 0.98033239 0.67208213 1 0 0.135042 0 0.942244 0 0 0.13573 0 1.015738 0 0 0.14108 0 1.008606 0 0 0.127847 0.131839 0 1.020705 0
58
+ H H10 1 0.81085796 0.98034575 0.17208078 1 0 0.135021 0 0.942214 0 0 0.135681 0 1.01572 0 0 0.141044 0 1.008573 0 0 0.127844 0.13179 0 1.020687 0
59
+ H H11 1 0.31086152 0.01966439 0.32791849 1 0 0.135042 0 0.94225 0 0 0.13573 0 1.015747 0 0 0.141078 0 1.008616 0 0 0.127854 0.131838 0 1.020711 0
60
+ H H12 1 0.08353046 0.65907800 0.99764320 1 0 0.386215 0 0.908843 0 0 0.356566 0 0.986218 0 0 0.370112 0 0.972686 0 0 0.299158 0.347099 0 0.995502 0
61
+ H H13 1 0.58352532 0.34091753 0.50235209 1 0 0.386133 0 0.90886 0 0 0.356552 0 0.98615 0 0 0.370099 0 0.97262 0 0 0.299204 0.347085 0 0.995431 0
62
+ H H14 1 0.91646099 0.34091613 0.00235493 1 0 0.386177 0 0.908802 0 0 0.356614 0 0.986056 0 0 0.37016 0 0.972524 0 0 0.299219 0.347146 0 0.995339 0
63
+ H H15 1 0.41647158 0.65908314 0.49764810 1 0 0.386048 0 0.908947 0 0 0.356467 0 0.986249 0 0 0.370013 0 0.972721 0 0 0.299174 0.346999 0 0.995531 0
64
+ C C16 1 0.09356934 0.73378224 0.89327894 1 0 0.657965 0 3.855132 0 0 0.609406 0 4.15545 0 0 0.643571 0 4.148431 0 0 0.209318 0.586272 0 4.159624 0
65
+ C C17 1 0.59356423 0.26620010 0.60670993 1 0 0.65778 0 3.854678 0 0 0.609202 0 4.155075 0 0 0.643357 0 4.14808 0 0 0.209301 0.586068 0 4.159251 0
66
+ C C18 1 0.90643302 0.26621828 0.10671237 1 0 0.657927 0 3.854899 0 0 0.60943 0 4.155198 0 0 0.643592 0 4.148173 0 0 0.209317 0.586294 0 4.159374 0
67
+ C C19 1 0.40643813 0.73379134 0.39328394 1 0 0.657776 0 3.855078 0 0 0.60922 0 4.155415 0 0 0.643371 0 4.148416 0 0 0.209228 0.586085 0 4.159589 0
68
+ C C20 1 0.17778468 0.89371572 0.93520810 1 0 -0.219109 0 3.715543 0 0 -0.198995 0 3.959969 0 0 -0.219175 0 3.984681 0 0 -0.033432 -0.186144 0 3.94328 0
69
+ C C21 1 0.67778329 0.10627422 0.56479111 1 0 -0.219081 0 3.715648 0 0 -0.198911 0 3.959996 0 0 -0.219073 0 3.984691 0 0 -0.033495 -0.186063 0 3.943312 0
70
+ C C22 1 0.82222723 0.10628102 0.06479073 1 0 -0.2192 0 3.715609 0 0 -0.199159 0 3.960067 0 0 -0.219326 0 3.984751 0 0 -0.033488 -0.186308 0 3.943383 0
71
+ C C23 1 0.32221908 0.89372645 0.43520849 1 0 -0.219089 0 3.715561 0 0 -0.198937 0 3.959901 0 0 -0.219092 0 3.984585 0 0 -0.033485 -0.186083 0 3.943212 0
72
+ C C24 1 0.20976311 0.90406259 0.02053765 1 0 0.360189 0 3.808721 0 0 0.335956 0 4.077655 0 0 0.358396 0 4.090573 0 0 0.12116 0.32112 0 4.068797 0
73
+ C C25 1 0.70976117 0.09593369 0.47946154 1 0 0.360116 0 3.808714 0 0 0.335902 0 4.077602 0 0 0.358336 0 4.090525 0 0 0.121158 0.321064 0 4.068749 0
74
+ C C26 1 0.79024334 0.09593933 0.97945904 1 0 0.360223 0 3.808727 0 0 0.336055 0 4.077569 0 0 0.358496 0 4.090482 0 0 0.121228 0.321218 0 4.068717 0
75
+ C C27 1 0.29024255 0.90406569 0.52053919 1 0 0.360102 0 3.808669 0 0 0.335922 0 4.077505 0 0 0.358353 0 4.090428 0 0 0.121202 0.321083 0 4.068652 0
76
+ C C28 1 0.29945845 0.06190656 0.05506255 1 0 -0.050703 0 3.616507 0 0 -0.061978 0 3.873009 0 0 -0.075853 0 3.895947 0 0 0.065164 -0.057942 0 3.854621 0
77
+ C C29 1 0.79945919 0.93809063 0.44493844 1 0 -0.050663 0 3.616617 0 0 -0.062002 0 3.87308 0 0 -0.075884 0 3.896029 0 0 0.065162 -0.057989 0 3.854678 0
78
+ C C30 1 0.70054527 0.93809412 0.94493764 1 0 -0.05071 0 3.616655 0 0 -0.062022 0 3.873151 0 0 -0.075906 0 3.896101 0 0 0.065175 -0.058006 0 3.854741 0
79
+ C C31 1 0.20053908 0.06191136 0.55506239 1 0 -0.050642 0 3.616584 0 0 -0.06196 0 3.873039 0 0 -0.075841 0 3.895988 0 0 0.065147 -0.057937 0 3.854653 0
80
+ C C32 1 0.34912721 0.19404958 0.00911757 1 0 -0.08078 0 3.691408 0 0 -0.124259 0 3.964274 0 0 -0.112365 0 3.976574 0 0 -0.058574 -0.131816 0 3.957336 0
81
+ C C33 1 0.84913315 0.80594736 0.49088314 1 0 -0.080748 0 3.691349 0 0 -0.124178 0 3.964206 0 0 -0.112278 0 3.9765 0 0 -0.058513 -0.131744 0 3.957269 0
82
+ C C34 1 0.65087652 0.80594583 0.99088002 1 0 -0.080705 0 3.691606 0 0 -0.124234 0 3.964454 0 0 -0.112331 0 3.976742 0 0 -0.058552 -0.131796 0 3.957513 0
83
+ C C35 1 0.15085557 0.19404945 0.50911924 1 0 -0.080782 0 3.691489 0 0 -0.124287 0 3.964377 0 0 -0.112383 0 3.976665 0 0 -0.058505 -0.131849 0 3.957446 0
84
+ C C36 1 0.30618854 0.17873250 0.92859051 1 0 0.051559 0 3.715909 0 0 0.037419 0 3.98253 0 0 0.026012 0 4.005367 0 0 0.070048 0.040239 0 3.964523 0
85
+ C C37 1 0.80619211 0.82126074 0.57140908 1 0 0.051615 0 3.715995 0 0 0.037422 0 3.982697 0 0 0.026007 0 4.005523 0 0 0.070059 0.040246 0 3.964687 0
86
+ C C38 1 0.69381791 0.82126680 0.07140548 1 0 0.051383 0 3.71623 0 0 0.037347 0 3.98264 0 0 0.025974 0 4.005493 0 0 0.070091 0.040231 0 3.964658 0
87
+ C C39 1 0.19380480 0.17873737 0.42859336 1 0 0.051642 0 3.716074 0 0 0.03748 0 3.982697 0 0 0.026107 0 4.005545 0 0 0.070057 0.04033 0 3.964703 0
88
+ C C40 1 0.21983165 0.02988258 0.89136457 1 0 -0.020594 0 3.670457 0 0 -0.065478 0 3.937294 0 0 -0.052899 0 3.949059 0 0 -0.052017 -0.073174 0 3.929396 0
89
+ C C41 1 0.71983278 0.97010975 0.60863383 1 0 -0.020587 0 3.670558 0 0 -0.065506 0 3.937363 0 0 -0.052916 0 3.949128 0 0 -0.051971 -0.073202 0 3.929463 0
90
+ C C42 1 0.78017207 0.97011674 0.10863260 1 0 -0.020408 0 3.670388 0 0 -0.065305 0 3.937138 0 0 -0.052719 0 3.948882 0 0 -0.051961 -0.072995 0 3.929224 0
91
+ C C43 1 0.28017094 0.02989483 0.39136594 1 0 -0.020572 0 3.670544 0 0 -0.065501 0 3.937318 0 0 -0.052917 0 3.949094 0 0 -0.051957 -0.073191 0 3.929402 0
92
+ N N44 1 0.34567052 0.08865570 0.13887071 1 0 0.491646 0 3.944686 0 0 0.542211 0 4.214582 0 0 0.563641 0 4.225935 0 0 0.051146 0.543881 0 4.181632 0
93
+ N N45 1 0.84567398 0.91134260 0.36113182 1 0 0.491447 0 3.945059 0 0 0.542182 0 4.214755 0 0 0.563613 0 4.226111 0 0 0.051188 0.543934 0 4.181679 0
94
+ N N46 1 0.65432365 0.91133714 0.86112855 1 0 0.491614 0 3.944976 0 0 0.542229 0 4.214806 0 0 0.563662 0 4.226163 0 0 0.051175 0.543981 0 4.181729 0
95
+ N N47 1 0.15432156 0.08865811 0.63887015 1 0 0.491445 0 3.945113 0 0 0.542167 0 4.214823 0 0 0.563599 0 4.226182 0 0 0.051188 0.543876 0 4.181813 0
96
+ N N48 1 0.35222200 0.31950535 0.88206189 1 0 0.4762 0 3.960953 0 0 0.526647 0 4.232763 0 0 0.548221 0 4.243367 0 0 0.045072 0.527046 0 4.202277 0
97
+ N N49 1 0.85222404 0.68049291 0.61793941 1 0 0.47624 0 3.960976 0 0 0.526652 0 4.23284 0 0 0.548259 0 4.243401 0 0 0.045011 0.527044 0 4.202372 0
98
+ N N50 1 0.64777763 0.68050575 0.11793816 1 0 0.476233 0 3.961143 0 0 0.526742 0 4.232756 0 0 0.548187 0 4.243535 0 0 0.044909 0.526925 0 4.202561 0
99
+ N N51 1 0.14777423 0.31950390 0.38206298 1 0 0.476199 0 3.96098 0 0 0.52675 0 4.232626 0 0 0.548206 0 4.243387 0 0 0.045025 0.527049 0 4.202276 0
100
+ O O52 1 0.06776806 0.71502895 0.82061462 1 0 -0.61842 0 1.966275 0 0 -0.58467 0 2.203626 0 0 -0.607004 0 2.195948 0 0 -0.401005 -0.569144 0 2.208379 0
101
+ O O53 1 0.56775717 0.28495646 0.67939315 1 0 -0.618416 0 1.965436 0 0 -0.584604 0 2.202719 0 0 -0.606945 0 2.195058 0 0 -0.400963 -0.569078 0 2.207487 0
102
+ O O54 1 0.93224385 0.28497576 0.17939225 1 0 -0.618558 0 1.965614 0 0 -0.584739 0 2.20278 0 0 -0.607133 0 2.195227 0 0 -0.401042 -0.569205 0 2.20753 0
103
+ O O55 1 0.43223837 0.71503917 0.32061629 1 0 -0.618336 0 1.966093 0 0 -0.584571 0 2.203422 0 0 -0.606907 0 2.195762 0 0 -0.400922 -0.569044 0 2.208173 0
104
+ O O56 1 0.04551698 0.61040041 0.93891684 1 0 -0.563653 0 2.074303 0 0 -0.513184 0 2.296331 0 0 -0.536171 0 2.283759 0 0 -0.354703 -0.497211 0 2.304583 0
105
+ O O57 1 0.54551082 0.38958889 0.56108385 1 0 -0.563459 0 2.074412 0 0 -0.513133 0 2.296542 0 0 -0.536114 0 2.283978 0 0 -0.354728 -0.497136 0 2.304745 0
106
+ O O58 1 0.95447856 0.38960028 0.06108394 1 0 -0.563487 0 2.074451 0 0 -0.513195 0 2.296531 0 0 -0.536172 0 2.283959 0 0 -0.35472 -0.49722 0 2.304783 0
107
+ O O59 1 0.45449154 0.61040663 0.43891966 1 0 -0.56339 0 2.074278 0 0 -0.513025 0 2.296314 0 0 -0.536007 0 2.283752 0 0 -0.354665 -0.497047 0 2.304547 0
108
+ O O60 1 0.30690953 0.97476292 0.18312647 1 0 -0.355663 0 1.776771 0 0 -0.347174 0 1.985351 0 0 -0.357078 0 1.980309 0 0 -0.154452 -0.346011 0 1.981244 0
109
+ O O61 1 0.80690925 0.02523558 0.31687700 1 0 -0.35559 0 1.776858 0 0 -0.347181 0 1.985369 0 0 -0.357083 0 1.980333 0 0 -0.15453 -0.346051 0 1.981226 0
110
+ O O62 1 0.69307919 0.02522728 0.81687090 1 0 -0.35566 0 1.776773 0 0 -0.347166 0 1.985327 0 0 -0.357074 0 1.980289 0 0 -0.154455 -0.346032 0 1.981185 0
111
+ O O63 1 0.19308220 0.97476381 0.68312432 1 0 -0.35562 0 1.776962 0 0 -0.34719 0 1.985479 0 0 -0.357098 0 1.980446 0 0 -0.154521 -0.346041 0 1.981354 0
112
+ O O64 1 0.42684784 0.22674116 0.16310739 1 0 -0.414143 0 1.802283 0 0 -0.410082 0 2.025517 0 0 -0.424091 0 2.022668 0 0 -0.184619 -0.406051 0 2.019834 0
113
+ O O65 1 0.92685275 0.77326061 0.33689227 1 0 -0.414082 0 1.802382 0 0 -0.410075 0 2.025561 0 0 -0.424091 0 2.022718 0 0 -0.184604 -0.406073 0 2.019841 0
114
+ O O66 1 0.57315180 0.77325424 0.83688903 1 0 -0.414139 0 1.802474 0 0 -0.410147 0 2.025778 0 0 -0.424163 0 2.02293 0 0 -0.184664 -0.406137 0 2.020043 0
115
+ O O67 1 0.07314279 0.22674010 0.66310970 1 0 -0.414094 0 1.802413 0 0 -0.410105 0 2.025627 0 0 -0.424123 0 2.022785 0 0 -0.184639 -0.406089 0 2.019928 0
116
+ O O68 1 0.47352502 0.42429715 0.90721956 1 0 -0.373062 0 1.782416 0 0 -0.364864 0 1.994334 0 0 -0.376232 0 1.989406 0 0 -0.145249 -0.362364 0 1.990603 0
117
+ O O69 1 0.97352280 0.57569659 0.59277996 1 0 -0.373108 0 1.78236 0 0 -0.364872 0 1.994262 0 0 -0.37625 0 1.98932 0 0 -0.145253 -0.362373 0 1.990541 0
118
+ O O70 1 0.52648553 0.57570352 0.09278004 1 0 -0.373061 0 1.78254 0 0 -0.364893 0 1.994416 0 0 -0.376215 0 1.989541 0 0 -0.145176 -0.362319 0 1.990779 0
119
+ O O71 1 0.02647684 0.42430279 0.40722076 1 0 -0.373143 0 1.782414 0 0 -0.364969 0 1.99429 0 0 -0.376294 0 1.989408 0 0 -0.145292 -0.362434 0 1.990605 0
120
+ O O72 1 0.26839311 0.32857828 0.81839155 1 0 -0.395772 0 1.813508 0 0 -0.393985 0 2.039367 0 0 -0.405611 0 2.03488 0 0 -0.172821 -0.391219 0 2.035384 0
121
+ O O73 1 0.76840151 0.67141777 0.68160911 1 0 -0.395763 0 1.813523 0 0 -0.393945 0 2.03936 0 0 -0.405583 0 2.034856 0 0 -0.172786 -0.391183 0 2.035384 0
122
+ O O74 1 0.73159288 0.67143419 0.18161211 1 0 -0.395759 0 1.813454 0 0 -0.394052 0 2.039306 0 0 -0.40563 0 2.034875 0 0 -0.172826 -0.391213 0 2.03541 0
123
+ O O75 1 0.23159403 0.32858294 0.31839286 1 0 -0.395731 0 1.813426 0 0 -0.394011 0 2.039239 0 0 -0.405589 0 2.034798 0 0 -0.172791 -0.391213 0 2.035298 0
124
+ O O76 1 0.15907799 0.77920494 0.05975526 1 0 -0.558948 0 2.083273 0 0 -0.520921 0 2.321482 0 0 -0.547269 0 2.320221 0 0 -0.366823 -0.502597 0 2.321708 0
125
+ O O77 1 0.65907657 0.22079157 0.44024302 1 0 -0.558908 0 2.083308 0 0 -0.520909 0 2.321482 0 0 -0.547256 0 2.320229 0 0 -0.366855 -0.502591 0 2.32171 0
126
+ O O78 1 0.84092574 0.22078915 0.94024110 1 0 -0.558927 0 2.083457 0 0 -0.520903 0 2.321562 0 0 -0.54725 0 2.3203 0 0 -0.366838 -0.502584 0 2.321791 0
127
+ O O79 1 0.34092443 0.77921041 0.55975722 1 0 -0.558888 0 2.083355 0 0 -0.520876 0 2.321474 0 0 -0.547225 0 2.320224 0 0 -0.366861 -0.502557 0 2.321703 0
qmof_database/relaxed_structures/qmof-04ab17d.cif ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH7CN9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.66401773
5
+ _cell_length_b 6.74187647
6
+ _cell_length_c 10.11669894
7
+ _cell_angle_alpha 77.53531208
8
+ _cell_angle_beta 73.75407420
9
+ _cell_angle_gamma 65.14513382
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH7CN9
12
+ _chemical_formula_sum 'Cu2 H14 C2 N18'
13
+ _cell_volume 334.39076241
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 0.00000227 0.50001865 0.99999233 1 0.798626 -0.672012 1.881426 -0.504 0.773879 -0.767195 2.273723 -0.623 0.850201 -0.823969 2.216174 -0.697 0.747587 0.727361 -0.728637 2.314033 -0.575
45
+ Cu Cu1 1 0.50007570 0.99993945 0.50001481 1 0.800347 -0.673511 1.880769 -0.505 0.774969 -0.767477 2.274018 -0.623 0.851448 -0.824197 2.216354 -0.698 0.747135 0.728822 -0.728576 2.313191 -0.575
46
+ H H2 1 0.55402887 0.74629094 0.91704996 1 0.334374 0.001636 0.899593 0.001 0.323954 -3e-05 0.959098 0.0 0.331134 0.000168 0.954704 0.0 0.284207 0.319023 -0.000214 0.962196 -0.001
47
+ H H3 1 0.21754203 0.75379350 0.58284746 1 0.33482 0.001627 0.899285 0.001 0.324695 -4.1e-05 0.958119 0.0 0.331863 0.000156 0.953727 0.0 0.284214 0.319607 -0.000215 0.961437 -0.001
48
+ H H4 1 0.44595539 0.25373284 0.08294328 1 0.334411 0.001641 0.899659 0.001 0.323987 -3e-05 0.959144 0.0 0.33117 0.000167 0.954742 0.0 0.28425 0.319054 -0.000214 0.962237 -0.001
49
+ H H5 1 0.78253239 0.24616441 0.41715886 1 0.334883 0.001623 0.899256 0.001 0.324693 -4.1e-05 0.958158 0.0 0.331885 0.000156 0.953734 0.0 0.284183 0.319585 -0.000215 0.961498 -0.001
50
+ H H6 1 0.67099620 0.49764856 0.87383095 1 0.310567 0.00153 0.950093 0.001 0.290685 -2.4e-05 1.032509 0.0 0.297637 0.000263 1.028489 0.0 0.278625 0.285803 -0.000302 1.035504 0.0
51
+ H H7 1 0.04253649 0.00244268 0.62608848 1 0.310801 0.001473 0.949969 0.001 0.290671 -4.4e-05 1.032705 0.0 0.297598 0.000251 1.028736 0.0 0.278333 0.285728 -0.000306 1.035807 0.0
52
+ H H8 1 0.32898968 0.50235696 0.12619269 1 0.310639 0.00153 0.95004 0.001 0.290679 -2.4e-05 1.032561 0.0 0.297633 0.000262 1.028534 0.0 0.278606 0.285796 -0.000303 1.035556 0.0
53
+ H H9 1 0.95753648 0.99753348 0.37389099 1 0.310844 0.001474 0.949724 0.001 0.290653 -4.4e-05 1.032508 0.0 0.297582 0.000252 1.028537 0.0 0.278402 0.285711 -0.000305 1.03561 0.0
54
+ H H10 1 0.80186501 0.67055628 0.77905837 1 0.332052 0.001687 0.913658 0.001 0.321363 -0.00024 0.976593 0.0 0.328485 -1.1e-05 0.972082 0.0 0.281834 0.316637 -0.000596 0.979432 0.0
55
+ H H11 1 0.25162270 0.82948273 0.72088228 1 0.333312 0.001355 0.911769 0.001 0.322586 -0.00033 0.974566 0.0 0.329634 -7.1e-05 0.970123 0.0 0.281908 0.317621 -0.000593 0.9778 0.0
56
+ H H12 1 0.19809499 0.32944616 0.22093008 1 0.332153 0.001685 0.913405 0.001 0.321395 -0.00024 0.976447 0.0 0.328519 -1e-05 0.971931 0.0 0.281818 0.316668 -0.000596 0.979291 0.0
57
+ H H13 1 0.74837710 0.17050310 0.27913423 1 0.333259 0.00135 0.911752 0.001 0.322491 -0.000331 0.974614 0.0 0.32954 -7.1e-05 0.97017 0.0 0.281854 0.317528 -0.000594 0.977848 0.0
58
+ H H14 1 0.03901853 0.25022701 0.75008167 1 0.10918 0.000552 0.9454 0.0 0.119804 0.000373 1.002164 0.0 0.121244 0.000294 1.000728 0.0 0.151255 0.11838 0.000429 1.003731 0.0
59
+ H H15 1 0.96098671 0.74983483 0.24986810 1 0.109164 0.000554 0.945488 0.0 0.119726 0.000373 1.002273 0.0 0.121127 0.000294 1.000957 0.0 0.151287 0.11831 0.000429 1.003823 0.0
60
+ C C16 1 0.22988968 0.25021200 0.75004407 1 0.181031 0.011517 3.707785 0.005 0.136075 0.003576 3.975037 -0.001 0.149496 0.006154 3.992445 0.002 0.150882 0.127416 0.001814 3.963776 -0.002
61
+ C C17 1 0.77012209 0.74980857 0.24993428 1 0.180988 0.011499 3.707878 0.005 0.136127 0.003571 3.975257 -0.001 0.149534 0.006167 3.992645 0.002 0.150818 0.127477 0.001816 3.963978 -0.002
62
+ N N18 1 0.27410525 0.34451289 0.83911666 1 -0.265315 -0.06427 3.233206 -0.084 -0.222239 -0.051665 3.536696 -0.072 -0.249083 -0.042816 3.554609 -0.064 -0.255583 -0.206198 -0.056983 3.526359 -0.075
63
+ N N19 1 0.45740941 0.15579534 0.66092554 1 -0.266708 -0.065236 3.236987 -0.086 -0.224038 -0.051762 3.540583 -0.072 -0.250951 -0.042805 3.558465 -0.064 -0.255304 -0.208005 -0.056933 3.529973 -0.075
64
+ N N20 1 0.72589623 0.65549446 0.16087362 1 -0.265345 -0.064269 3.233274 -0.084 -0.222356 -0.05167 3.53682 -0.072 -0.249199 -0.042819 3.554727 -0.064 -0.25566 -0.206317 -0.056989 3.526494 -0.075
65
+ N N21 1 0.54262622 0.84418069 0.33907866 1 -0.266629 -0.065233 3.237155 -0.086 -0.224018 -0.051762 3.54076 -0.072 -0.250925 -0.042803 3.558631 -0.064 -0.255249 -0.207985 -0.056931 3.530155 -0.075
66
+ N N22 1 0.53690461 0.30623308 0.80362327 1 -0.078917 -0.001867 2.964909 -0.004 -0.05518 -0.003069 3.241939 -0.005 -0.054139 -0.000868 3.254931 -0.002 -0.083112 -0.055567 -0.004825 3.23342 -0.007
67
+ N N23 1 0.64658931 0.19392109 0.69637004 1 -0.078389 -0.001483 2.965199 -0.004 -0.053647 -0.002995 3.241659 -0.005 -0.052481 -0.000815 3.254635 -0.002 -0.083574 -0.05391 -0.004814 3.233237 -0.006
68
+ N N24 1 0.46310952 0.69372146 0.19640120 1 -0.078635 -0.001871 2.964987 -0.004 -0.05488 -0.003068 3.242072 -0.005 -0.05383 -0.000873 3.255053 -0.002 -0.083005 -0.055271 -0.004826 3.233554 -0.007
69
+ N N25 1 0.35344641 0.80601202 0.30366270 1 -0.078626 -0.001466 2.965538 -0.004 -0.05384 -0.002992 3.241989 -0.005 -0.05267 -0.00082 3.254957 -0.002 -0.083637 -0.054096 -0.004815 3.233559 -0.006
70
+ N N26 1 0.72842443 0.62120526 0.88017462 1 -0.839052 -0.09188 2.98771 -0.116 -0.840222 -0.062539 3.238902 -0.082 -0.873983 -0.049239 3.227123 -0.07 -0.794554 -0.81913 -0.07034 3.247794 -0.087
71
+ N N27 1 0.22991816 0.87885619 0.61975346 1 -0.841122 -0.091343 2.986796 -0.115 -0.842452 -0.062215 3.238446 -0.081 -0.876248 -0.048963 3.226665 -0.069 -0.794272 -0.821229 -0.070264 3.247582 -0.087
72
+ N N28 1 0.27156131 0.37881356 0.11982349 1 -0.839282 -0.091879 2.987562 -0.116 -0.840361 -0.06254 3.23903 -0.082 -0.874119 -0.049238 3.227236 -0.07 -0.794605 -0.819268 -0.070339 3.247929 -0.087
73
+ N N29 1 0.77014111 0.12110667 0.38025252 1 -0.841193 -0.091346 2.986514 -0.115 -0.84226 -0.06222 3.238231 -0.081 -0.876076 -0.048968 3.226396 -0.069 -0.794313 -0.82101 -0.07027 3.247415 -0.087
74
+ N N30 1 0.00000071 0.00000792 0.99999363 1 0.378885 0.011584 4.306318 0.011 0.414475 0.001399 4.622525 0.001 0.429992 0.001336 4.652956 0.001 0.057393 0.404198 0.001753 4.600317 0.002
75
+ N N31 1 0.99988881 0.50005177 0.50001347 1 0.376902 0.013914 4.302447 0.013 0.412788 0.002143 4.621532 0.002 0.42836 0.001935 4.652276 0.002 0.056734 0.402689 0.00175 4.599899 0.002
76
+ N N32 1 0.12922257 0.84701030 0.93582685 1 -0.529211 -0.020899 2.545674 -0.028 -0.540937 -0.001474 2.829297 -0.004 -0.555764 0.000483 2.835622 -0.001 -0.264892 -0.529342 -0.0045 2.824227 -0.007
77
+ N N33 1 0.91210674 0.65305506 0.56413569 1 -0.524351 -0.024374 2.543557 -0.032 -0.538836 -0.001947 2.828931 -0.004 -0.554094 0.000265 2.835666 -0.002 -0.264197 -0.528038 -0.004495 2.824065 -0.007
78
+ N N34 1 0.87078846 0.15299379 0.06415927 1 -0.529232 -0.020909 2.546018 -0.028 -0.540834 -0.001473 2.829585 -0.004 -0.555667 0.000478 2.835938 -0.001 -0.2648 -0.529259 -0.004499 2.824537 -0.007
79
+ N N35 1 0.08768760 0.34702455 0.43587633 1 -0.525231 -0.024384 2.543602 -0.032 -0.539596 -0.001952 2.828908 -0.004 -0.554854 0.000273 2.835655 -0.002 -0.264566 -0.528789 -0.004502 2.824014 -0.007
qmof_database/relaxed_structures/qmof-06ba8af.cif ADDED
@@ -0,0 +1,176 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ag2H10C15NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.01807504
5
+ _cell_length_b 10.28828549
6
+ _cell_length_c 17.37800000
7
+ _cell_angle_alpha 98.84059965
8
+ _cell_angle_beta 96.77053933
9
+ _cell_angle_gamma 104.98020735
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ag2H10C15NO4
12
+ _chemical_formula_sum 'Ag8 H40 C60 N4 O16'
13
+ _cell_volume 1349.59470198
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
+ Ag Ag0 1 0.41754753 0.95514098 0.41613620 1 0 0.481192 0 1.621146 0 0 0.361764 0 2.11273 0 0 0.400539 0 2.043039 0 0.545016 0 0.401587 0.335455 0 2.159969 0
50
+ Ag Ag1 1 0.58245093 0.04485956 0.58386342 1 0 0.481196 0 1.621167 0 0 0.361747 0 2.112793 0 0 0.40052 0 2.043099 0 0.544893 0 0.401578 0.335437 0 2.160031 0
51
+ Ag Ag2 1 0.24448034 0.09019277 0.51963239 1 0 0.554282 0 1.511788 0 0 0.443138 0 1.977839 0 0 0.475324 0 1.916075 0 0.615411 0 0.421007 0.421601 0 2.019449 0
52
+ Ag Ag3 1 0.75552063 0.90980776 0.48036852 1 0 0.554301 0 1.511771 0 0 0.443165 0 1.977798 0 0 0.475349 0 1.916036 0 0.615405 0 0.421017 0.421629 0 2.019408 0
53
+ Ag Ag4 1 0.42293944 0.53575258 0.91581650 1 0 0.489087 0 1.593357 0 0 0.365259 0 2.081864 0 0 0.402689 0 2.014827 0 0.576055 0 0.402675 0.339986 0 2.127429 0
54
+ Ag Ag5 1 0.57706101 0.46425001 0.08418342 1 0 0.489089 0 1.593369 0 0 0.365274 0 2.081891 0 0 0.402705 0 2.01485 0 0.576047 0 0.402676 0.340003 0 2.127452 0
55
+ Ag Ag6 1 0.35892712 0.64618162 0.06284016 1 0 0.51615 0 1.573722 0 0 0.412217 0 2.041534 0 0 0.442178 0 1.985361 0 0.564265 0 0.416872 0.391625 0 2.08014 0
56
+ Ag Ag7 1 0.64107547 0.35381994 0.93716035 1 0 0.51615 0 1.573692 0 0 0.412235 0 2.04149 0 0 0.442195 0 1.98532 0 0.564294 0 0.416866 0.391645 0 2.080095 0
57
+ H H8 1 0.66938969 0.47846809 0.54232229 1 0 0.098665 0 0.949603 0 0 0.109856 0 1.012011 0 0 0.112977 0 1.009808 0 0.074244 0 0.104888 0.107545 0 1.013755 0
58
+ H H9 1 0.33060802 0.52153039 0.45767652 1 0 0.098648 0 0.949651 0 0 0.109848 0 1.012048 0 0 0.112966 0 1.009852 0 0.074227 0 0.104879 0.107536 0 1.013793 0
59
+ H H10 1 0.06338375 0.64532554 0.28823409 1 0 0.090933 0 0.998671 0 0 0.102626 0 1.059675 0 0 0.105129 0 1.059121 0 0.077197 0 0.096068 0.100777 0 1.060229 0
60
+ H H11 1 0.93662010 0.35467602 0.71176764 1 0 0.090898 0 0.998692 0 0 0.102615 0 1.05967 0 0 0.105119 0 1.059118 0 0.077236 0 0.096064 0.100766 0 1.060225 0
61
+ H H12 1 0.75299406 0.24332016 0.16778043 1 0 0.086666 0 0.972758 0 0 0.098023 0 1.034898 0 0 0.100391 0 1.034448 0 0.07205 0 0.097443 0.096225 0 1.035473 0
62
+ H H13 1 0.24700802 0.75668346 0.83221909 1 0 0.086646 0 0.972834 0 0 0.097999 0 1.034977 0 0 0.100367 0 1.034527 0 0.072034 0 0.09745 0.0962 0 1.03555 0
63
+ H H14 1 0.62525020 0.20531743 0.28782289 1 0 0.094968 0 1.002036 0 0 0.10629 0 1.062569 0 0 0.108876 0 1.061609 0 0.081638 0 0.100002 0.104401 0 1.063377 0
64
+ H H15 1 0.37475113 0.79468413 0.71217583 1 0 0.094955 0 1.002055 0 0 0.106286 0 1.062574 0 0 0.10887 0 1.06162 0 0.081615 0 0.1 0.104397 0 1.063383 0
65
+ H H16 1 0.89509215 0.69570809 0.54462141 1 0 0.10285 0 0.932415 0 0 0.117651 0 0.985635 0 0 0.120731 0 0.983612 0 0.097907 0 0.106834 0.115315 0 0.987162 0
66
+ H H17 1 0.10490505 0.30429245 0.45537872 1 0 0.102862 0 0.932429 0 0 0.117678 0 0.985632 0 0 0.120758 0 0.983607 0 0.097897 0 0.106855 0.115343 0 0.987158 0
67
+ H H18 1 0.97374380 0.46334677 0.16767101 1 0 0.097411 0 0.972529 0 0 0.105374 0 1.039053 0 0 0.108965 0 1.036566 0 0.104465 0 0.098467 0.102699 0 1.041027 0
68
+ H H19 1 0.02625916 0.53665582 0.83232904 1 0 0.097362 0 0.972559 0 0 0.105305 0 1.039106 0 0 0.108913 0 1.036599 0 0.104483 0 0.098447 0.102632 0 1.041078 0
69
+ H H20 1 0.52040652 0.35856374 0.61331728 1 0 0.105009 0 0.949868 0 0 0.110677 0 1.017559 0 0 0.113792 0 1.015323 0 0.13006 0 0.119036 0.108305 0 1.019537 0
70
+ H H21 1 0.47959999 0.64143474 0.38668490 1 0 0.10498 0 0.949929 0 0 0.110605 0 1.017665 0 0 0.113721 0 1.015428 0 0.130023 0 0.119022 0.108237 0 1.019638 0
71
+ H H22 1 0.23205001 0.22954395 0.83159908 1 0 0.113011 0 0.947501 0 0 0.117427 0 1.013823 0 0 0.120946 0 1.011279 0 0.142508 0 0.120553 0.114842 0 1.015895 0
72
+ H H23 1 0.76795059 0.77045556 0.16840171 1 0 0.113024 0 0.947518 0 0 0.117424 0 1.013864 0 0 0.120943 0 1.011317 0 0.142531 0 0.120544 0.114835 0 1.015945 0
73
+ H H24 1 0.73123532 0.56358488 0.80225814 1 0 0.137578 0 0.953851 0 0 0.156448 0 1.01804 0 0 0.158118 0 1.017283 0 0.099287 0 0.09997 0.155141 0 1.018677 0
74
+ H H25 1 0.26876601 0.43641668 0.19774173 1 0 0.137593 0 0.953826 0 0 0.156464 0 1.018014 0 0 0.158133 0 1.017258 0 0.099392 0 0.099973 0.155157 0 1.018652 0
75
+ H H26 1 0.69404576 0.57316374 0.70000018 1 0 0.126372 0 0.930347 0 0 0.15026 0 0.98193 0 0 0.151533 0 0.982225 0 0.051668 0 0.098094 0.149334 0 0.981688 0
76
+ H H27 1 0.30595610 0.42683577 0.29999953 1 0 0.126384 0 0.930337 0 0 0.150273 0 0.981913 0 0 0.151547 0 0.982207 0 0.051679 0 0.098101 0.149348 0 0.981671 0
77
+ H H28 1 0.56991869 0.63885318 0.76735093 1 0 0.132932 0 0.95137 0 0 0.152571 0 1.014044 0 0 0.153422 0 1.014799 0 0.096773 0 0.098597 0.151869 0 1.013645 0
78
+ H H29 1 0.43008066 0.36114633 0.23264864 1 0 0.132915 0 0.951387 0 0 0.152559 0 1.014054 0 0 0.15341 0 1.014809 0 0.096755 0 0.098586 0.151857 0 1.013655 0
79
+ H H30 1 0.18021356 0.95028338 0.66332188 1 0 0.141285 0 0.943429 0 0 0.159238 0 1.007224 0 0 0.161309 0 1.006156 0 0.099929 0 0.10047 0.15751 0 1.008359 0
80
+ H H31 1 0.81978578 0.04971614 0.33667769 1 0 0.141287 0 0.943415 0 0 0.159247 0 1.007207 0 0 0.161318 0 1.00614 0 0.099951 0 0.100473 0.157519 0 1.00834 0
81
+ H H32 1 0.09290854 0.99982112 0.74992735 1 0 0.124457 0 0.936626 0 0 0.148516 0 0.988418 0 0 0.149808 0 0.988877 0 0.069194 0 0.0985 0.147645 0 0.987939 0
82
+ H H33 1 0.90709080 0.00017839 0.25007280 1 0 0.124472 0 0.93663 0 0 0.148534 0 0.988418 0 0 0.149827 0 0.988875 0 0.069213 0 0.098519 0.147663 0 0.987937 0
83
+ H H34 1 0.00733986 0.02792662 0.65665985 1 0 0.126644 0 0.944995 0 0 0.143468 0 1.016069 0 0 0.145455 0 1.01378 0 0.093105 0 0.095834 0.141981 0 1.017705 0
84
+ H H35 1 0.99266148 0.97207494 0.34334060 1 0 0.126662 0 0.945014 0 0 0.143495 0 1.01608 0 0 0.145476 0 1.013797 0 0.093113 0 0.095837 0.142006 0 1.017718 0
85
+ H H36 1 0.94884575 0.33041464 0.85738540 1 0 0.110517 0 0.984689 0 0 0.120695 0 1.044295 0 0 0.123557 0 1.043353 0 0.116302 0 0.102748 0.118807 0 1.044801 0
86
+ H H37 1 0.05115145 0.66958589 0.14261358 1 0 0.110514 0 0.984649 0 0 0.120694 0 1.044254 0 0 0.123555 0 1.043318 0 0.116309 0 0.102765 0.118807 0 1.04476 0
87
+ H H38 1 0.05747610 0.23246282 0.11615567 1 0 0.104742 0 0.939988 0 0 0.118485 0 0.995089 0 0 0.121362 0 0.994073 0 0.120343 0 0.10865 0.116517 0 0.995711 0
88
+ H H39 1 0.94252560 0.76753977 0.88384374 1 0 0.104747 0 0.939989 0 0 0.118492 0 0.995089 0 0 0.121368 0 0.994075 0 0.120347 0 0.108636 0.116524 0 0.995711 0
89
+ H H40 1 0.53459639 0.87280055 0.84552277 1 0 0.09791 0 0.998914 0 0 0.10715 0 1.063109 0 0 0.110201 0 1.061551 0 0.131495 0 0.100394 0.105022 0 1.064259 0
90
+ H H41 1 0.46540761 0.12719793 0.15447696 1 0 0.097913 0 0.998829 0 0 0.107161 0 1.063016 0 0 0.110202 0 1.06147 0 0.131514 0 0.1004 0.10503 0 1.064175 0
91
+ H H42 1 0.83860185 0.00801228 0.11193639 1 0 0.095132 0 0.950144 0 0 0.107129 0 1.010325 0 0 0.110403 0 1.008475 0 0.088497 0 0.103233 0.104786 0 1.011828 0
92
+ H H43 1 0.16139771 0.99199133 0.88806357 1 0 0.09512 0 0.950125 0 0 0.107102 0 1.010322 0 0 0.11038 0 1.008471 0 0.088474 0 0.10323 0.104759 0 1.011825 0
93
+ H H44 1 0.73315706 0.21619117 0.73630805 1 0 0.080284 0 0.990939 0 0 0.090216 0 1.05769 0 0 0.092839 0 1.05657 0 0.057925 0 0.09006 0.088419 0 1.058368 0
94
+ H H45 1 0.26683637 0.78380936 0.26369187 1 0 0.080348 0 0.990867 0 0 0.090233 0 1.057665 0 0 0.092856 0 1.056545 0 0.057895 0 0.090071 0.088439 0 1.058334 0
95
+ H H46 1 0.52887841 0.98578348 0.72980000 1 0 0.08053 0 1.00082 0 0 0.091009 0 1.066123 0 0 0.093736 0 1.06466 0 0.068461 0 0.088525 0.089051 0 1.067246 0
96
+ H H47 1 0.47111768 0.01421398 0.27019921 1 0 0.080561 0 1.000839 0 0 0.091046 0 1.066134 0 0 0.093779 0 1.06466 0 0.068504 0 0.088542 0.089087 0 1.067262 0
97
+ C C48 1 0.77007828 0.40267282 0.35800268 1 0 0.044178 0 3.736826 0 0 0.0551 0 3.961322 0 0 0.055005 0 3.986717 0 -0.022727 0 -0.002963 0.055269 0 3.944531 0
98
+ C C49 1 0.22992143 0.59732772 0.64199643 1 0 0.044163 0 3.73679 0 0 0.055115 0 3.961274 0 0 0.055008 0 3.986659 0 -0.022745 0 -0.002934 0.055287 0 3.944481 0
99
+ C C50 1 0.89817531 0.53044284 0.35829517 1 0 0.045105 0 3.737312 0 0 0.055316 0 3.964405 0 0 0.055381 0 3.989514 0 -0.018992 0 -0.004512 0.055404 0 3.947493 0
100
+ C C51 1 0.10182692 0.46955770 0.64170465 1 0 0.045054 0 3.737356 0 0 0.055272 0 3.964449 0 0 0.055335 0 3.989563 0 -0.018954 0 -0.004517 0.055359 0 3.947537 0
101
+ C C52 1 0.94450161 0.63531096 0.42804113 1 0 -0.103053 0 3.72285 0 0 -0.086265 0 3.962315 0 0 -0.093576 0 3.984076 0 -0.038827 0 -0.014042 -0.08194 0 3.947655 0
102
+ C C53 1 0.05549988 0.36468753 0.57195905 1 0 -0.103115 0 3.722808 0 0 -0.086329 0 3.962319 0 0 -0.093641 0 3.984078 0 -0.038911 0 -0.014051 -0.082003 0 3.947659 0
103
+ C C54 1 0.73367845 0.49156661 0.49119741 1 0 -0.046051 0 3.724975 0 0 -0.076046 0 3.98885 0 0 -0.075153 0 4.006786 0 0.014424 0 -0.079446 -0.076445 0 3.976675 0
104
+ C C55 1 0.26632001 0.50843393 0.50880164 1 0 -0.046125 0 3.725094 0 0 -0.076114 0 3.988999 0 0 -0.075235 0 4.006921 0 0.014348 0 -0.079448 -0.076513 0 3.976824 0
105
+ C C56 1 0.96837665 0.54867681 0.28812834 1 0 -0.112286 0 3.735903 0 0 -0.133221 0 3.982522 0 0 -0.13597 0 4.004685 0 0.013163 0 -0.098195 -0.131636 0 3.967964 0
106
+ C C57 1 0.03162594 0.45132475 0.71187218 1 0 -0.112259 0 3.736001 0 0 -0.133215 0 3.982616 0 0 -0.135971 0 4.004791 0 0.013162 0 -0.098223 -0.13163 0 3.968058 0
107
+ C C58 1 0.56262972 0.25332756 0.43386779 1 0 0.646642 0 3.895821 0 0 0.59538 0 4.179732 0 0 0.631942 0 4.173966 0 1.548204 0 0.204737 0.57068 0 4.182591 0
108
+ C C59 1 0.43736962 0.74667195 0.56613179 1 0 0.646651 0 3.895783 0 0 0.59541 0 4.179688 0 0 0.631971 0 4.173904 0 1.54821 0 0.204747 0.57071 0 4.182547 0
109
+ C C60 1 0.69046498 0.38486126 0.42670393 1 0 -0.084857 0 3.682898 0 0 -0.067376 0 3.918091 0 0 -0.074694 0 3.939587 0 -0.02817 0 -0.00926 -0.06282 0 3.903805 0
110
+ C C61 1 0.30953185 0.61513826 0.57329493 1 0 -0.084755 0 3.682896 0 0 -0.067333 0 3.918143 0 0 -0.074608 0 3.939575 0 -0.028106 0 -0.009245 -0.062778 0 3.903856 0
111
+ C C62 1 0.79330622 0.32272019 0.22099258 1 0 -0.078927 0 3.798157 0 0 -0.090479 0 4.046592 0 0 -0.092899 0 4.068367 0 -0.150714 0 -0.098534 -0.089085 0 4.032067 0
112
+ C C63 1 0.20669549 0.67728240 0.77900740 1 0 -0.078847 0 3.798177 0 0 -0.090391 0 4.046602 0 0 -0.092812 0 4.068382 0 -0.150608 0 -0.09847 -0.088998 0 4.032078 0
113
+ C C64 1 0.72168556 0.30120236 0.28785386 1 0 -0.118481 0 3.755139 0 0 -0.136558 0 3.997463 0 0 -0.13903 0 4.018769 0 0.027673 0 -0.09606 -0.134974 0 3.983444 0
114
+ C C65 1 0.27831755 0.69879715 0.71214592 1 0 -0.118502 0 3.755115 0 0 -0.13659 0 3.997441 0 0 -0.139066 0 4.018749 0 0.027678 0 -0.096119 -0.135008 0 3.983422 0
115
+ C C66 1 0.86047973 0.61496191 0.49219239 1 0 -0.05634 0 3.74184 0 0 -0.084408 0 4.00358 0 0 -0.083896 0 4.021507 0 -0.038481 0 -0.082457 -0.084628 0 3.991241 0
116
+ C C67 1 0.13951836 0.38503760 0.50780654 1 0 -0.056281 0 3.741797 0 0 -0.084351 0 4.003538 0 0 -0.08384 0 4.021471 0 -0.038466 0 -0.082464 -0.084571 0 3.991199 0
117
+ C C68 1 0.91799263 0.44772102 0.22098743 1 0 -0.077107 0 3.785379 0 0 -0.089209 0 4.038663 0 0 -0.091703 0 4.059911 0 -0.105678 0 -0.097663 -0.08742 0 4.024647 0
118
+ C C69 1 0.08200908 0.55228157 0.77901256 1 0 -0.077046 0 3.785427 0 0 -0.089128 0 4.038719 0 0 -0.091636 0 4.05996 0 -0.105766 0 -0.097636 -0.087341 0 4.024704 0
119
+ C C70 1 0.08230770 0.76891052 0.43622792 1 0 0.650638 0 3.865895 0 0 0.59627 0 4.150325 0 0 0.632683 0 4.145896 0 1.544262 0 0.210197 0.571763 0 4.15212 0
120
+ C C71 1 0.91769253 0.23108797 0.56377161 1 0 0.65083 0 3.865765 0 0 0.596398 0 4.150268 0 0 0.632814 0 4.145835 0 1.544379 0 0.21028 0.571891 0 4.152063 0
121
+ C C72 1 0.45752677 0.33077758 0.66305353 1 0 0.03363 0 3.63689 0 0 -0.003337 0 3.897447 0 0 -0.001552 0 3.915955 0 0.45148 0 0.049583 -0.004735 0 3.885247 0
122
+ C C73 1 0.54247612 0.66921783 0.33694817 1 0 0.033595 0 3.636928 0 0 -0.003352 0 3.897493 0 0 -0.001567 0 3.916 0 0.451332 0 0.049579 -0.004754 0 3.885297 0
123
+ C C74 1 0.49756642 0.41991333 0.73633740 1 0 0.269261 0 3.708388 0 0 0.274625 0 3.96028 0 0 0.279258 0 3.98233 0 0.544382 0 0.127816 0.271426 0 3.945605 0
124
+ C C75 1 0.50243757 0.58008516 0.26366406 1 0 0.26925 0 3.708512 0 0 0.274625 0 3.960396 0 0 0.279257 0 3.982447 0 0.544462 0 0.127808 0.271425 0 3.945722 0
125
+ C C76 1 0.29637368 0.25687183 0.78210453 1 0 0.042032 0 3.624163 0 0 0.008317 0 3.875702 0 0 0.010799 0 3.892924 0 0.506125 0 0.053069 0.006185 0 3.865195 0
126
+ C C77 1 0.70362618 0.74312563 0.21789604 1 0 0.042049 0 3.624225 0 0 0.008327 0 3.875735 0 0 0.010813 0 3.892951 0 0.506138 0 0.053118 0.006195 0 3.865226 0
127
+ C C78 1 0.25811922 0.16677441 0.70913583 1 0 0.264927 0 3.701906 0 0 0.273196 0 3.949093 0 0 0.277098 0 3.971968 0 0.50898 0 0.125125 0.270015 0 3.934117 0
128
+ C C79 1 0.74188226 0.83322408 0.29086549 1 0 0.264833 0 3.701993 0 0 0.27317 0 3.949082 0 0 0.277071 0 3.971956 0 0.508902 0 0.125152 0.269988 0 3.934104 0
129
+ C C80 1 0.63085838 0.55636614 0.75165691 1 0 -0.378166 0 3.687001 0 0 -0.459861 0 3.91903 0 0 -0.463116 0 3.928177 0 -0.087787 0 -0.238985 -0.457385 0 3.912856 0
130
+ C C81 1 0.36914348 0.44363337 0.24834338 1 0 -0.378158 0 3.687025 0 0 -0.459855 0 3.919041 0 0 -0.463112 0 3.928191 0 -0.087882 0 -0.238977 -0.45738 0 3.912866 0
131
+ C C82 1 0.12802697 0.02852332 0.69449771 1 0 -0.372647 0 3.687518 0 0 -0.452917 0 3.916626 0 0 -0.456145 0 3.925632 0 -0.125082 0 -0.236238 -0.450234 0 3.910474 0
132
+ C C83 1 0.87197488 0.97147620 0.30550315 1 0 -0.372669 0 3.687569 0 0 -0.452982 0 3.91666 0 0 -0.456206 0 3.925671 0 -0.125124 0 -0.236286 -0.450301 0 3.910516 0
133
+ C C84 1 0.85639365 0.23135966 0.85501255 1 0 -0.138144 0 3.768973 0 0 -0.150507 0 4.013101 0 0 -0.153589 0 4.03302 0 -0.125043 0 -0.111071 -0.148014 0 3.999206 0
134
+ C C85 1 0.14360517 0.76864190 0.14498661 1 0 -0.138092 0 3.768895 0 0 -0.150444 0 4.013016 0 0 -0.153528 0 4.032935 0 -0.125433 0 -0.111093 -0.14795 0 3.999122 0
135
+ C C86 1 0.97930982 0.23788431 0.99519994 1 0 -0.091307 0 3.706455 0 0 -0.074869 0 3.948492 0 0 -0.081829 0 3.968911 0 -0.039811 0 -0.012277 -0.070748 0 3.935505 0
136
+ C C87 1 0.02068900 0.76211725 0.00479921 1 0 -0.091302 0 3.706488 0 0 -0.074836 0 3.948524 0 0 -0.081791 0 3.968936 0 -0.040129 0 -0.012261 -0.070714 0 3.935537 0
137
+ C C88 1 0.86276236 0.16927805 0.92297773 1 0 0.031666 0 3.74278 0 0 0.044813 0 3.965779 0 0 0.044509 0 3.98979 0 -0.032504 0 -0.012349 0.044861 0 3.949864 0
138
+ C C89 1 0.13723484 0.83072248 0.07702125 1 0 0.031597 0 3.74276 0 0 0.044732 0 3.965798 0 0 0.044428 0 3.989807 0 -0.032199 0 -0.012393 0.044775 0 3.94989 0
139
+ C C90 1 0.96766319 0.17969658 0.06176492 1 0 -0.067523 0 3.749453 0 0 -0.094637 0 4.008316 0 0 -0.094782 0 4.028123 0 -0.050533 0 -0.0829 -0.094187 0 3.994983 0
140
+ C C91 1 0.03233741 0.82030293 0.93823529 1 0 -0.067615 0 3.749485 0 0 -0.09473 0 4.008346 0 0 -0.094879 0 4.028153 0 -0.050208 0 -0.082938 -0.094279 0 3.995011 0
141
+ C C92 1 0.12055667 0.36815695 0.99911019 1 0 0.652034 0 3.889439 0 0 0.595438 0 4.181145 0 0 0.632117 0 4.175117 0 1.566786 0 0.205328 0.570353 0 4.184821 0
142
+ C C93 1 0.87944341 0.63184461 0.00088846 1 0 0.652019 0 3.889298 0 0 0.595378 0 4.181073 0 0 0.632055 0 4.175047 0 1.566776 0 0.205316 0.570294 0 4.184748 0
143
+ C C94 1 0.73707630 0.97929471 0.98956724 1 0 -0.073182 0 3.674631 0 0 -0.057286 0 3.910439 0 0 -0.063222 0 3.930903 0 -0.083392 0 -0.004353 -0.053159 0 3.896494 0
144
+ C C95 1 0.26292541 0.02070788 0.01043389 1 0 -0.073344 0 3.674788 0 0 -0.057394 0 3.910552 0 0 -0.063336 0 3.93102 0 -0.083002 0 -0.004288 -0.053265 0 3.896607 0
145
+ C C96 1 0.74169357 0.03702054 0.91962609 1 0 0.055691 0 3.716979 0 0 0.066234 0 3.941192 0 0 0.066728 0 3.964489 0 0.00523 0 0.000862 0.065964 0 3.925413 0
146
+ C C97 1 0.25830164 0.96297795 0.08037374 1 0 0.055749 0 3.716987 0 0 0.066243 0 3.941269 0 0 0.06674 0 3.964562 0 0.005213 0 0.000822 0.065975 0 3.925489 0
147
+ C C98 1 0.62445561 0.97291461 0.84801494 1 0 -0.08375 0 3.706153 0 0 -0.107147 0 3.952028 0 0 -0.107695 0 3.970811 0 -0.005202 0 -0.089151 -0.106755 0 3.939223 0
148
+ C C99 1 0.37554211 0.02708387 0.15198503 1 0 -0.083689 0 3.706024 0 0 -0.107075 0 3.951908 0 0 -0.107617 0 3.970697 0 -0.005094 0 -0.089111 -0.106684 0 3.939099 0
149
+ C C100 1 0.84621109 0.05242483 0.05901583 1 0 -0.065508 0 3.740426 0 0 -0.092048 0 3.999261 0 0 -0.092684 0 4.018805 0 0.004446 0 -0.0821 -0.09186 0 3.986371 0
150
+ C C101 1 0.15379062 0.94757776 0.94098358 1 0 -0.065404 0 3.740316 0 0 -0.091942 0 3.99913 0 0 -0.092579 0 4.018678 0 0.004088 0 -0.082102 -0.091755 0 3.98624 0
151
+ C C102 1 0.73776219 0.16634996 0.78721299 1 0 -0.079823 0 3.805319 0 0 -0.092415 0 4.053744 0 0 -0.094745 0 4.076877 0 -0.022429 0 -0.106007 -0.090631 0 4.037755 0
152
+ C C103 1 0.26223250 0.83365058 0.21278758 1 0 -0.079873 0 3.805252 0 0 -0.09242 0 4.053677 0 0 -0.094749 0 4.07681 0 -0.022368 0 -0.105994 -0.090634 0 4.037688 0
153
+ C C104 1 0.61687302 0.84086830 0.99112837 1 0 0.644267 0 3.88054 0 0 0.590241 0 4.168765 0 0 0.626174 0 4.164054 0 1.576351 0 0.209448 0.565916 0 4.171021 0
154
+ C C105 1 0.38312455 0.15913326 0.00887244 1 0 0.644466 0 3.88048 0 0 0.590435 0 4.168708 0 0 0.62637 0 4.163988 0 1.576336 0 0.209498 0.566107 0 4.17097 0
155
+ C C106 1 0.62199477 0.03594198 0.78368674 1 0 -0.082933 0 3.79828 0 0 -0.093536 0 4.045285 0 0 -0.097389 0 4.068467 0 -0.101745 0 -0.104444 -0.090777 0 4.029468 0
156
+ C C107 1 0.37800206 0.96405753 0.21631327 1 0 -0.082999 0 3.798361 0 0 -0.093608 0 4.045354 0 0 -0.097461 0 4.068534 0 -0.101839 0 -0.104457 -0.090848 0 4.029534 0
157
+ N N108 1 0.34094915 0.20656310 0.64975269 1 0 -0.317417 0 3.253677 0 0 -0.24924 0 3.529242 0 0 -0.26571 0 3.546786 0 -1.191185 0 -0.322218 -0.237752 0 3.517077 0
158
+ N N109 1 0.65905448 0.79343436 0.35024866 1 0 -0.317337 0 3.253717 0 0 -0.249161 0 3.529225 0 0 -0.26563 0 3.546768 0 -1.191042 0 -0.322236 -0.237673 0 3.517062 0
159
+ N N110 1 0.41387993 0.38055728 0.79558498 1 0 -0.309402 0 3.2189 0 0 -0.240761 0 3.488836 0 0 -0.256501 0 3.504773 0 -1.216647 0 -0.314779 -0.230346 0 3.478642 0
160
+ N N111 1 0.58612318 0.61944223 0.20441595 1 0 -0.309406 0 3.219056 0 0 -0.240783 0 3.489011 0 0 -0.256522 0 3.50495 0 -1.216682 0 -0.314804 -0.230369 0 3.47882 0
161
+ O O112 1 0.59374534 0.14150317 0.40334816 1 0 -0.607426 0 2.145248 0 0 -0.527154 0 2.414651 0 0 -0.561372 0 2.404121 0 -1.104532 0 -0.32679 -0.503546 0 2.420852 0
162
+ O O113 1 0.40625275 0.85849635 0.59665077 1 0 -0.607444 0 2.14526 0 0 -0.527181 0 2.414672 0 0 -0.561394 0 2.404124 0 -1.104516 0 -0.326788 -0.503573 0 2.420873 0
163
+ O O114 1 0.43859938 0.26194679 0.47111173 1 0 -0.62026 0 2.077644 0 0 -0.554037 0 2.33569 0 0 -0.584509 0 2.326056 0 -1.144547 0 -0.315544 -0.532852 0 2.341282 0
164
+ O O115 1 0.56139960 0.73805170 0.52888773 1 0 -0.620271 0 2.077626 0 0 -0.554048 0 2.335661 0 0 -0.584525 0 2.326028 0 -1.144541 0 -0.315542 -0.532864 0 2.341252 0
165
+ O O116 1 0.22082231 0.76673495 0.40679041 1 0 -0.582291 0 2.120305 0 0 -0.501109 0 2.389516 0 0 -0.535276 0 2.381074 0 -1.108325 0 -0.318421 -0.477451 0 2.394195 0
166
+ O O117 1 0.77917666 0.23326354 0.59320848 1 0 -0.582365 0 2.120322 0 0 -0.501171 0 2.389598 0 0 -0.53533 0 2.381132 0 -1.108363 0 -0.318469 -0.477511 0 2.394277 0
167
+ O O118 1 0.05410205 0.87573788 0.47363554 1 0 -0.621767 0 2.159478 0 0 -0.539551 0 2.442264 0 0 -0.572475 0 2.429169 0 -1.1367 0 -0.322054 -0.516849 0 2.450169 0
168
+ O O119 1 0.94589818 0.12426061 0.52636456 1 0 -0.62187 0 2.159449 0 0 -0.539607 0 2.442234 0 0 -0.572532 0 2.429137 0 -1.136753 0 -0.322114 -0.516906 0 2.450141 0
169
+ O O120 1 0.15577201 0.45875060 0.06247720 1 0 -0.600692 0 2.086344 0 0 -0.52424 0 2.353766 0 0 -0.556657 0 2.344325 0 -1.11992 0 -0.320369 -0.501822 0 2.35977 0
170
+ O O121 1 0.84422896 0.54124994 0.93752141 1 0 -0.600658 0 2.086188 0 0 -0.524211 0 2.353635 0 0 -0.556629 0 2.344202 0 -1.119952 0 -0.320355 -0.501793 0 2.359639 0
171
+ O O122 1 0.55943101 0.82792152 0.05567264 1 0 -0.59382 0 2.126016 0 0 -0.519438 0 2.393338 0 0 -0.552714 0 2.387926 0 -1.113688 0 -0.319254 -0.496384 0 2.396211 0
172
+ O O123 1 0.44057247 0.17207902 0.94433013 1 0 -0.5939 0 2.126014 0 0 -0.519517 0 2.393351 0 0 -0.552794 0 2.387933 0 -1.113642 0 -0.319279 -0.496465 0 2.396231 0
173
+ O O124 1 0.58509067 0.74856967 0.92915159 1 0 -0.598428 0 2.121486 0 0 -0.521137 0 2.390322 0 0 -0.553643 0 2.3805 0 -1.136028 0 -0.319752 -0.498727 0 2.396233 0
174
+ O O125 1 0.41489796 0.25143496 0.07084730 1 0 -0.598492 0 2.121432 0 0 -0.521247 0 2.390335 0 0 -0.553752 0 2.38051 0 -1.136069 0 -0.319787 -0.498834 0 2.396246 0
175
+ O O126 1 0.19617162 0.37600417 0.93915017 1 0 -0.607095 0 2.151212 0 0 -0.531621 0 2.421798 0 0 -0.563442 0 2.410943 0 -1.136564 0 -0.314481 -0.509522 0 2.42845 0
176
+ O O127 1 0.80382934 0.62399637 0.06084901 1 0 -0.607062 0 2.15118 0 0 -0.531579 0 2.421813 0 0 -0.5634 0 2.410958 0 -1.13651 0 -0.314474 -0.50948 0 2.428464 0
qmof_database/relaxed_structures/qmof-0a0e6b0.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C8(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.84347835
5
+ _cell_length_b 12.74699429
6
+ _cell_length_c 16.26507107
7
+ _cell_angle_alpha 89.99545730
8
+ _cell_angle_beta 90.00198556
9
+ _cell_angle_gamma 95.72599985
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C8(NO2)2
12
+ _chemical_formula_sum 'Cu4 H40 C32 N8 O16'
13
+ _cell_volume 999.19151441
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.47051823 0.67218921 0.77260466 1 0.855136 0.708582 1.804562 0.509 0.836839 0.792575 2.195469 0.622 0.925439 0.859957 2.126297 0.705 0.722919 0.783189 0.744654 2.242771 0.569
45
+ Cu Cu1 1 0.02948204 0.82775555 0.27259237 1 0.85495 0.70784 1.804857 0.509 0.836336 0.792123 2.195914 0.622 0.925296 0.859829 2.126397 0.705 0.722662 0.782552 0.742848 2.243336 0.568
46
+ Cu Cu2 1 0.52948484 0.32774061 0.22739271 1 0.854699 -0.773604 1.804929 -0.508 0.836132 -0.847505 2.195915 -0.622 0.92499 -0.932742 2.126664 -0.704 0.722597 0.78242 -0.784182 2.243217 -0.567
47
+ Cu Cu3 1 0.97050531 0.17221608 0.72739884 1 0.854802 0.7084 1.804638 0.509 0.836493 0.792492 2.19559 0.622 0.925183 0.859947 2.126366 0.705 0.722766 0.782819 0.74433 2.242858 0.569
48
+ H H4 1 0.35717842 0.55233966 0.98833265 1 0.079191 0.004501 0.938361 0.006 0.095196 0.002868 0.997779 0.004 0.095709 0.001975 0.997133 0.003 0.107417 0.094645 0.003527 0.998396 0.005
49
+ H H5 1 0.14282338 0.94771728 0.48827227 1 0.079324 0.004627 0.938362 0.006 0.095169 0.003009 0.997782 0.004 0.095685 0.002081 0.997179 0.003 0.107446 0.094659 0.003687 0.998347 0.005
50
+ H H6 1 0.64288991 0.44769579 0.01169361 1 0.079367 -0.004861 0.938431 -0.006 0.095225 -0.003024 0.997966 -0.004 0.095721 -0.002122 0.997342 -0.003 0.107472 0.094709 -0.003642 0.998549 -0.005
51
+ H H7 1 0.85727735 0.05231579 0.51169435 1 0.079229 0.004606 0.938244 0.006 0.095209 0.002965 0.997615 0.004 0.095733 0.00206 0.996983 0.003 0.107377 0.094655 0.003623 0.998226 0.005
52
+ H H8 1 0.13672786 0.63376631 0.93867350 1 0.089175 0.000194 0.912291 0.001 0.106958 0.00013 0.971061 0.0 0.106305 3.2e-05 0.972613 0.0 0.114573 0.107198 0.000228 0.97027 0.001
53
+ H H9 1 0.36325845 0.86629313 0.43861429 1 0.089221 0.000182 0.91248 0.001 0.106982 0.000125 0.971133 0.0 0.106355 2.6e-05 0.972691 0.0 0.114451 0.107227 0.00022 0.970353 0.001
54
+ H H10 1 0.86327568 0.36627390 0.06139026 1 0.089284 -0.000235 0.912524 -0.001 0.107144 -0.000162 0.971143 0.0 0.106498 -5.4e-05 0.972688 0.0 0.114534 0.107384 -0.000261 0.970362 -0.001
55
+ H H11 1 0.63676846 0.13375733 0.56129699 1 0.089383 0.000194 0.912138 0.001 0.107035 0.000125 0.970981 0.0 0.106394 2.5e-05 0.972547 0.0 0.114594 0.107276 0.000224 0.970179 0.001
56
+ H H12 1 0.64705184 0.68921912 0.07375041 1 0.121982 0.000552 0.957614 0.001 0.128797 0.000491 1.022337 0.001 0.132861 0.000323 1.020456 0.0 0.110032 0.125681 0.000641 1.024066 0.001
57
+ H H13 1 0.85283811 0.81087540 0.57372829 1 0.122283 0.000727 0.957328 0.001 0.128879 0.000783 1.022306 0.001 0.132974 0.000554 1.020339 0.0 0.109909 0.125769 0.00098 1.024041 0.001
58
+ H H14 1 0.35284297 0.31088581 0.92625862 1 0.122295 -0.000424 0.957451 -0.001 0.128913 -0.000321 1.022399 -0.001 0.133018 -0.00023 1.020412 0.0 0.109971 0.125791 -0.000382 1.024168 -0.001
59
+ H H15 1 0.14708267 0.18921847 0.42624755 1 0.121999 0.000564 0.957532 0.001 0.12876 0.000584 1.022333 0.001 0.132847 0.000436 1.020387 0.0 0.110032 0.125632 0.000697 1.024077 0.001
60
+ H H16 1 0.98962351 0.84928048 0.07237616 1 0.108167 0.000135 0.976588 0.0 0.115962 1e-06 1.040143 0.0 0.119311 -4.5e-05 1.037712 0.0 0.106725 0.113255 5.6e-05 1.04225 0.0
61
+ H H17 1 0.51037930 0.65078101 0.57239798 1 0.108288 0.000149 0.976348 0.0 0.116059 7e-06 1.039969 0.0 0.119346 -4.1e-05 1.037646 0.0 0.106736 0.11343 6.2e-05 1.041993 0.0
62
+ H H18 1 0.01033209 0.15079683 0.92759537 1 0.108358 -0.000255 0.97618 0.0 0.116061 3.2e-05 1.03988 0.0 0.11935 1.3e-05 1.037551 0.0 0.106689 0.113397 4.7e-05 1.041943 0.0
63
+ H H19 1 0.48966748 0.34928205 0.42761229 1 0.108105 0.000208 0.97646 0.0 0.116004 -5.4e-05 1.03996 0.0 0.119311 -3e-05 1.037583 0.0 0.106697 0.113321 -7e-05 1.042039 0.0
64
+ H H20 1 0.08172348 0.94661994 0.93851964 1 0.099988 0.000652 0.962836 0.0 0.10954 0.000728 1.025138 0.001 0.112398 0.000514 1.024423 0.0 0.104674 0.10734 0.000912 1.025958 0.001
65
+ H H21 1 0.41846955 0.55336292 0.43857757 1 0.099982 0.000275 0.962859 0.0 0.109727 0.000279 1.024957 0.0 0.112603 0.000228 1.02422 0.0 0.104766 0.107516 0.000309 1.025793 0.001
66
+ H H22 1 0.91838496 0.05338001 0.06142608 1 0.100089 -0.000334 0.962788 0.0 0.109703 -0.000324 1.025043 0.0 0.112581 -0.000266 1.024301 0.0 0.10467 0.107497 -0.000352 1.025881 -0.001
67
+ H H23 1 0.58179051 0.44660935 0.56146406 1 0.099951 0.000647 0.962971 0.0 0.109545 0.000725 1.025214 0.001 0.112405 0.00051 1.024499 0.0 0.104622 0.10734 0.000909 1.026036 0.001
68
+ H H24 1 0.83446077 0.87597798 0.81148228 1 0.094136 0.001255 0.941084 0.002 0.101152 0.001072 1.004764 0.002 0.103592 0.000754 1.002455 0.001 0.121048 0.099043 0.001337 1.006772 0.002
69
+ H H25 1 0.66583626 0.62391964 0.31154492 1 0.094382 0.001243 0.940934 0.002 0.101236 0.001021 1.004768 0.002 0.103686 0.00074 1.002446 0.001 0.121039 0.099115 0.001246 1.006798 0.002
70
+ H H26 1 0.16574391 0.12393361 0.18845913 1 0.094346 -0.001368 0.940927 -0.002 0.101236 -0.001101 1.004729 -0.002 0.103683 -0.00081 1.002408 -0.001 0.121055 0.099118 -0.001322 1.006749 -0.002
71
+ H H27 1 0.33451654 0.37596663 0.68850040 1 0.094098 0.001257 0.941216 0.002 0.101132 0.001076 1.004856 0.002 0.103573 0.000757 1.002545 0.001 0.121098 0.099044 0.00134 1.006859 0.002
72
+ H H28 1 0.89599864 0.53545309 0.64445425 1 0.004817 0.006213 0.918099 0.008 0.017145 0.004017 0.982188 0.005 0.016218 0.002659 0.977586 0.003 0.105331 0.017884 0.005145 0.985394 0.006
73
+ H H29 1 0.60400900 0.96452486 0.14448035 1 0.005 0.006204 0.917896 0.007 0.017346 0.003981 0.981968 0.005 0.016418 0.00264 0.977366 0.003 0.105411 0.018092 0.00508 0.985183 0.006
74
+ H H30 1 0.10400518 0.46455716 0.35547302 1 0.004816 -0.006782 0.918069 -0.007 0.017206 -0.004267 0.98211 -0.005 0.016282 -0.002875 0.977495 -0.003 0.10534 0.017959 -0.005368 0.98531 -0.006
75
+ H H31 1 0.39602248 0.03543412 0.85553977 1 0.004808 0.006249 0.91813 0.008 0.017121 0.004032 0.982234 0.005 0.016202 0.002677 0.977621 0.003 0.105359 0.01786 0.005153 0.985441 0.006
76
+ H H32 1 0.11111064 0.81016751 0.69461732 1 0.0092 0.000525 0.960022 0.001 0.013772 0.000246 1.041029 0.001 0.013694 4.1e-05 1.036282 0.0 0.104348 0.013604 0.000456 1.044507 0.001
77
+ H H33 1 0.38880582 0.68981487 0.19464802 1 0.009186 0.000179 0.960047 0.001 0.013746 5.4e-05 1.041033 0.0 0.013662 -4.7e-05 1.036285 0.0 0.104339 0.0136 0.000124 1.044507 0.0
78
+ H H34 1 0.88882874 0.18983331 0.30538496 1 0.009195 -0.000204 0.96017 -0.001 0.013749 -4.6e-05 1.041181 0.0 0.013659 4.8e-05 1.036433 0.0 0.104302 0.013604 -0.000102 1.04466 0.0
79
+ H H35 1 0.61112391 0.31014968 0.80542926 1 0.009071 0.000507 0.960233 0.001 0.013839 0.000218 1.041028 0.001 0.013688 2.3e-05 1.036342 0.0 0.104324 0.013661 0.000417 1.04452 0.001
80
+ H H36 1 0.19768540 0.50804469 0.84369566 1 0.304484 -0.000655 0.927162 -0.002 0.292354 0.000591 0.987807 0.0 0.30121 0.000376 0.981955 0.0 0.286044 0.286022 0.000747 0.99222 0.0
81
+ H H37 1 0.30206413 0.99198156 0.34362494 1 0.304186 -0.000567 0.927362 -0.002 0.292008 0.000589 0.988092 0.0 0.300869 0.00038 0.982264 0.0 0.285941 0.285665 0.000724 0.992497 0.0
82
+ H H38 1 0.80204950 0.49197910 0.15635396 1 0.304361 0.000334 0.927225 0.002 0.292129 -0.000708 0.988046 0.0 0.300995 -0.000497 0.982206 0.0 0.285927 0.285789 -0.000831 0.992461 0.0
83
+ H H39 1 0.69763108 0.00807931 0.65633000 1 0.304661 -0.000662 0.926832 -0.002 0.292541 0.000585 0.987462 0.0 0.301393 0.000372 0.981614 0.0 0.286137 0.28621 0.000739 0.991871 0.0
84
+ H H40 1 0.54367156 0.51051345 0.85672896 1 0.298768 -0.000618 0.941402 -0.002 0.286461 0.000439 1.003867 0.0 0.29464 8.8e-05 0.999156 -0.001 0.282801 0.280668 0.000748 1.007405 0.0
85
+ H H41 1 0.95606561 0.98947151 0.35666182 1 0.298936 -0.000968 0.941256 -0.002 0.286415 0.000106 1.004053 0.0 0.294628 -9.5e-05 0.999289 -0.001 0.282707 0.280559 0.000237 1.007688 0.0
86
+ H H42 1 0.45602843 0.48945674 0.14331205 1 0.29875 0.000779 0.941571 0.002 0.286292 -0.000166 1.004254 0.0 0.2945 2.3e-05 0.999508 0.001 0.282686 0.280447 -0.000278 1.00787 0.0
87
+ H H43 1 0.04362087 0.01052550 0.64332571 1 0.298979 -0.000597 0.940831 -0.002 0.286569 0.000478 1.003455 0.0 0.294695 0.000113 0.998814 -0.001 0.282804 0.280785 0.000797 1.006968 0.0
88
+ C C44 1 0.34536053 0.60654916 0.93624383 1 -6.8e-05 -0.001624 3.665142 -0.004 -0.061654 0.001569 3.935918 -0.001 -0.05602 0.000702 3.945723 -0.001 -0.065787 -0.0652 0.002274 3.929649 0.0
89
+ C C45 1 0.15460048 0.89348608 0.43620661 1 -0.000714 -0.001509 3.665508 -0.004 -0.061904 0.001605 3.935826 -0.001 -0.05638 0.000728 3.945822 -0.001 -0.065602 -0.065514 0.002313 3.929567 0.0
90
+ C C46 1 0.65462129 0.39347923 0.06377690 1 -0.000839 0.001024 3.665627 0.004 -0.062386 -0.001817 3.936448 0.001 -0.056754 -0.000986 3.946307 0.001 -0.065906 -0.065961 -0.002436 3.930141 0.0
91
+ C C47 1 0.84539991 0.10654231 0.56376124 1 -0.000741 -0.001575 3.665224 -0.004 -0.06207 0.001591 3.935783 -0.001 -0.056516 0.000723 3.945689 -0.001 -0.065844 -0.065612 0.002298 3.929505 0.0
92
+ C C48 1 0.55782403 0.70012969 0.94406921 1 0.230965 -0.004258 3.710047 -0.004 0.235946 0.00046 3.955159 0.0 0.2456 -0.000744 3.976177 -0.001 0.12039 0.229659 0.00145 3.941268 0.001
93
+ C C49 1 0.94217875 0.79989155 0.44406043 1 0.230919 -0.004445 3.710434 -0.004 0.235618 0.000309 3.955527 0.0 0.245299 -0.000835 3.976594 -0.001 0.120154 0.229335 0.001218 3.941632 0.001
94
+ C C50 1 0.44218189 0.29988844 0.05592877 1 0.231021 0.003721 3.710016 0.004 0.235861 -0.000596 3.955217 0.0 0.245521 0.000516 3.976248 0.001 0.120238 0.229568 -0.001448 3.941321 -0.001
95
+ C C51 1 0.05788042 0.20012499 0.55592833 1 0.230946 -0.004252 3.709727 -0.004 0.235933 0.000435 3.954815 0.0 0.245609 -0.000752 3.975848 -0.001 0.120168 0.229644 0.001408 3.940908 0.001
96
+ C C52 1 0.68933552 0.73337201 0.01705907 1 -0.158793 0.006984 3.689413 0.007 -0.174704 0.002657 3.930688 0.003 -0.183128 0.002506 3.950481 0.003 -0.082861 -0.169526 0.00279 3.918108 0.003
97
+ C C53 1 0.81061369 0.76669097 0.51705524 1 -0.158567 0.007085 3.68891 0.007 -0.17429 0.002789 3.930149 0.003 -0.182697 0.002613 3.949943 0.003 -0.082546 -0.16912 0.002938 3.917555 0.003
98
+ C C54 1 0.31060724 0.26669584 0.98293768 1 -0.158724 -0.00748 3.689164 -0.007 -0.174464 -0.002695 3.930325 -0.003 -0.182881 -0.00265 3.950131 -0.003 -0.082515 -0.169281 -0.002707 3.917714 -0.003
99
+ C C55 1 0.18938396 0.23337370 0.48293905 1 -0.158815 0.006854 3.689515 0.007 -0.174675 0.002594 3.930826 0.003 -0.183091 0.002495 3.950625 0.003 -0.082824 -0.169497 0.002659 3.918256 0.003
100
+ C C56 1 0.88177451 0.82259462 0.01602931 1 -0.004983 -0.008106 3.714132 -0.007 -0.023201 -0.002342 3.960596 -0.002 -0.018001 -0.002609 3.977972 -0.002 -0.069211 -0.026861 -0.002056 3.949575 -0.002
101
+ C C57 1 0.61823893 0.67744635 0.51604689 1 -0.005012 -0.008183 3.714079 -0.007 -0.023262 -0.002453 3.960625 -0.002 -0.018031 -0.002667 3.978008 -0.003 -0.069119 -0.026997 -0.002248 3.949575 -0.002
102
+ C C58 1 0.11819236 0.17746297 0.98394776 1 -0.005023 0.007519 3.714293 0.007 -0.023218 0.002365 3.96081 0.002 -0.017991 0.002467 3.978208 0.002 -0.069115 -0.026908 0.002277 3.949734 0.002
103
+ C C59 1 0.38183046 0.32259305 0.48396338 1 -0.005 -0.008085 3.714201 -0.007 -0.023341 -0.002388 3.960675 -0.002 -0.018114 -0.00259 3.978084 -0.002 -0.069156 -0.027027 -0.00217 3.949632 -0.002
104
+ C C60 1 0.93563839 0.87608197 0.94198576 1 -0.129444 0.009612 3.740029 0.01 -0.14229 0.004176 3.990682 0.005 -0.151033 0.003637 4.012257 0.004 -0.086556 -0.136663 0.004578 3.976712 0.005
105
+ C C61 1 0.56449290 0.62391101 0.44202646 1 -0.129559 0.009271 3.739567 0.01 -0.142551 0.003771 3.99018 0.005 -0.15131 0.003381 4.011751 0.004 -0.086677 -0.136917 0.004024 3.976228 0.005
106
+ C C62 1 0.06442404 0.12392352 0.05797348 1 -0.129651 -0.010026 3.739668 -0.01 -0.142523 -0.003994 3.99023 -0.005 -0.151283 -0.00364 4.011804 -0.004 -0.086605 -0.13688 -0.004189 3.976244 -0.005
107
+ C C63 1 0.43569910 0.37607706 0.55800164 1 -0.129115 0.009599 3.739646 0.01 -0.141961 0.004186 3.990307 0.005 -0.150703 0.003639 4.011878 0.004 -0.086403 -0.136333 0.004584 3.976339 0.005
108
+ C C64 1 0.80006799 0.83783041 0.87101454 1 0.143863 -0.00735 3.690271 -0.008 0.11241 -0.000641 3.950034 -0.002 0.122461 -0.001639 3.967995 -0.003 0.050812 0.10553 0.0002 3.939139 -0.001
109
+ C C65 1 0.70015835 0.66211663 0.37105856 1 0.143698 -0.007568 3.689848 -0.008 0.112232 -0.000855 3.949543 -0.002 0.122286 -0.00177 3.967509 -0.003 0.050529 0.105333 -9.4e-05 3.938686 -0.001
110
+ C C66 1 0.20008630 0.16212457 0.12893979 1 0.143663 0.006633 3.68943 0.008 0.112255 0.000526 3.949135 0.002 0.122313 0.001392 3.967086 0.003 0.050639 0.105363 -0.000175 3.938269 0.001
111
+ C C67 1 0.30013398 0.33782172 0.62897323 1 0.143777 -0.007311 3.689504 -0.008 0.112334 -0.000613 3.949342 -0.002 0.122385 -0.001614 3.967307 -0.003 0.050781 0.105424 0.000233 3.938469 -0.001
112
+ C C68 1 0.02390658 0.58550067 0.68886795 1 0.560176 -0.006731 3.937039 -0.009 0.502581 -0.001308 4.243743 -0.004 0.539765 -0.001615 4.236903 -0.003 0.132818 0.477643 -0.00094 4.247053 -0.004
113
+ C C69 1 0.47607307 0.91446568 0.18888314 1 0.560209 -0.006685 3.936574 -0.009 0.502561 -0.001305 4.243287 -0.004 0.539752 -0.001605 4.236489 -0.003 0.132931 0.47761 -0.000948 4.246586 -0.004
114
+ C C70 1 0.97607227 0.41446229 0.31109436 1 0.560138 0.005787 3.936839 0.009 0.502464 0.000954 4.243582 0.004 0.539657 0.001255 4.236767 0.003 0.132896 0.47752 0.000632 4.246866 0.004
115
+ C C71 1 0.52392215 0.08551224 0.81114127 1 0.560394 -0.006702 3.936868 -0.009 0.502785 -0.001292 4.24358 -0.004 0.539969 -0.001599 4.236742 -0.003 0.132828 0.477839 -0.000927 4.246915 -0.004
116
+ C C72 1 0.32078182 0.84823279 0.67864556 1 0.538204 -0.004848 3.921854 -0.007 0.475697 -0.000531 4.229592 -0.002 0.510098 -0.000662 4.224729 -0.002 0.133012 0.452331 -0.000389 4.231717 -0.002
117
+ C C73 1 0.17916432 0.65174404 0.17863959 1 0.538362 -0.00433 3.922017 -0.006 0.475771 -0.000472 4.229757 -0.002 0.510179 -0.000606 4.224912 -0.002 0.133115 0.452387 -0.000351 4.231896 -0.002
118
+ C C74 1 0.67919878 0.15175224 0.32138254 1 0.538357 0.003712 3.921966 0.006 0.475785 0.000287 4.229723 0.002 0.5102 0.000396 4.224882 0.002 0.133184 0.452395 0.000215 4.23184 0.002
119
+ C C75 1 0.82079889 0.34822996 0.82138297 1 0.538148 -0.004835 3.922672 -0.007 0.475517 -0.000591 4.230454 -0.002 0.509973 -0.000697 4.225613 -0.002 0.132917 0.452152 -0.00048 4.23257 -0.002
120
+ N N76 1 0.37753069 0.55631557 0.85583459 1 -0.59443 0.11063 3.142711 0.136 -0.58219 0.071985 3.425173 0.092 -0.617152 0.057181 3.424781 0.078 -0.640449 -0.561022 0.080247 3.427316 0.099
121
+ N N77 1 0.12227250 0.94368976 0.35577856 1 -0.593792 0.109789 3.142407 0.135 -0.58151 0.071453 3.42483 0.092 -0.616567 0.056945 3.424523 0.078 -0.64014 -0.560215 0.079181 3.426967 0.097
122
+ N N78 1 0.62226026 0.44368611 0.14419535 1 -0.593798 -0.119747 3.14264 -0.134 -0.581333 -0.076415 3.424922 -0.092 -0.616425 -0.061938 3.424609 -0.078 -0.640014 -0.560028 -0.083446 3.427016 -0.097
123
+ N N79 1 0.87749584 0.05633560 0.64418991 1 -0.594498 0.110664 3.142179 0.136 -0.582208 0.072086 3.424613 0.092 -0.617116 0.05725 3.424314 0.078 -0.640473 -0.56105 0.080331 3.426725 0.099
124
+ N N80 1 0.61688025 0.75159401 0.87247892 1 -0.342924 0.074226 3.309006 0.093 -0.297603 0.053541 3.596347 0.071 -0.328434 0.044942 3.616615 0.063 -0.348492 -0.279558 0.058192 3.585135 0.074
125
+ N N81 1 0.88329671 0.74836079 0.37249426 1 -0.34335 0.074147 3.310064 0.093 -0.297582 0.053469 3.596971 0.071 -0.328484 0.044919 3.617258 0.063 -0.348369 -0.279532 0.057944 3.58579 0.074
126
+ N N82 1 0.38324990 0.24836334 0.12749999 1 -0.343087 -0.080895 3.309497 -0.093 -0.29756 -0.05724 3.596644 -0.071 -0.328448 -0.048912 3.616946 -0.063 -0.348416 -0.279507 -0.061123 3.585453 -0.074
127
+ N N83 1 0.11693270 0.25158942 0.62751356 1 -0.342681 0.074184 3.308365 0.093 -0.297524 0.053526 3.595848 0.071 -0.328373 0.044935 3.616135 0.063 -0.348485 -0.279479 0.058135 3.584621 0.074
128
+ O O84 1 0.28739544 0.58376518 0.68126287 1 -0.573976 0.083068 2.083885 0.111 -0.537535 0.053152 2.353501 0.077 -0.578107 0.040885 2.346284 0.063 -0.332769 -0.510101 0.061133 2.357789 0.084
129
+ O O85 1 0.21258166 0.91620270 0.18126234 1 -0.574047 0.08289 2.083834 0.11 -0.537484 0.053034 2.353393 0.077 -0.578151 0.04083 2.34619 0.063 -0.332772 -0.509996 0.060801 2.357672 0.084
130
+ O O86 1 0.71257680 0.41619620 0.31871113 1 -0.574068 -0.090556 2.083973 -0.11 -0.537436 -0.056828 2.353581 -0.076 -0.578079 -0.044508 2.346397 -0.063 -0.332743 -0.509952 -0.064207 2.357832 -0.084
131
+ O O87 1 0.78741569 0.08379099 0.81874916 1 -0.574155 0.082938 2.083826 0.111 -0.537526 0.053122 2.353364 0.077 -0.578105 0.040865 2.346154 0.063 -0.332782 -0.510115 0.061061 2.357653 0.084
132
+ O O88 1 0.90945744 0.63818333 0.74144363 1 -0.597861 -0.001492 2.1043 0.001 -0.567223 -0.001457 2.384422 0.0 -0.597257 -0.002409 2.370578 -0.001 -0.327884 -0.546933 -0.000372 2.393799 0.002
133
+ O O89 1 0.59047547 0.86178124 0.24147843 1 -0.597917 -0.001555 2.104185 0.001 -0.567245 -0.001497 2.384258 0.0 -0.597338 -0.002432 2.370392 -0.001 -0.327991 -0.546965 -0.000449 2.393713 0.002
134
+ O O90 1 0.09047877 0.36175125 0.25853037 1 -0.597617 0.001163 2.104158 -0.001 -0.567037 0.001291 2.384261 0.0 -0.597098 0.002196 2.370404 0.001 -0.327899 -0.546773 0.000271 2.393677 -0.002
135
+ O O91 1 0.40946059 0.13821485 0.75857365 1 -0.597929 -0.001504 2.104154 0.001 -0.567369 -0.001462 2.384284 0.0 -0.59742 -0.00241 2.370457 -0.001 -0.32796 -0.547096 -0.000386 2.393666 0.002
136
+ O O92 1 0.52925396 0.80171968 0.70282934 1 -0.572903 0.069994 2.115076 0.094 -0.53957 0.046222 2.405011 0.067 -0.580337 0.035609 2.397392 0.055 -0.333953 -0.5117 0.053817 2.409513 0.075
137
+ O O93 1 0.97063545 0.69822267 0.20281732 1 -0.572537 0.069695 2.115051 0.093 -0.53923 0.046064 2.405075 0.067 -0.580114 0.035573 2.397481 0.055 -0.333745 -0.51123 0.053379 2.409546 0.074
138
+ O O94 1 0.47064292 0.19819127 0.29716803 1 -0.572477 -0.076048 2.114965 -0.093 -0.539165 -0.049257 2.404844 -0.067 -0.580052 -0.038745 2.397287 -0.055 -0.333752 -0.511112 -0.056175 2.409235 -0.074
139
+ O O95 1 0.02926505 0.30176398 0.79714377 1 -0.572545 0.069805 2.115247 0.093 -0.539267 0.046087 2.405215 0.067 -0.580064 0.035539 2.39759 0.055 -0.333884 -0.511349 0.053568 2.409655 0.075
140
+ O O96 1 0.34151568 0.93314981 0.63861308 1 -0.562968 0.010851 2.001429 0.014 -0.5049 0.006085 2.216645 0.009 -0.529871 0.003201 2.210413 0.005 -0.315025 -0.486208 0.00922 2.219623 0.012
141
+ O O97 1 0.15851342 0.56686164 0.13857651 1 -0.563343 0.006285 2.001913 0.008 -0.504961 0.003962 2.216989 0.005 -0.529903 0.002357 2.210707 0.003 -0.315108 -0.486355 0.00543 2.220097 0.007
142
+ O O98 1 0.65856155 0.06688800 0.36148696 1 -0.563287 -0.006352 2.0017 -0.007 -0.504956 -0.003764 2.216816 -0.005 -0.52991 -0.002274 2.210523 -0.003 -0.315053 -0.486312 -0.005071 2.219924 -0.006
143
+ O O99 1 0.84155196 0.43310836 0.86144851 1 -0.56303 0.010276 2.002136 0.014 -0.504955 0.005589 2.217417 0.008 -0.529928 0.002887 2.211129 0.004 -0.314902 -0.486275 0.008536 2.220444 0.012
qmof_database/relaxed_structures/qmof-145f48b.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH10C19BrO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.69680938
5
+ _cell_length_b 24.97763360
6
+ _cell_length_c 27.05423563
7
+ _cell_angle_alpha 95.78729577
8
+ _cell_angle_beta 90.00069342
9
+ _cell_angle_gamma 89.99780779
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH10C19BrO7
12
+ _chemical_formula_sum 'Al4 H40 C76 Br4 O28'
13
+ _cell_volume 4502.30877134
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 0.22382514 0.74990482 0.74887292 1 2.50155 0 0.390713 1.643675 0 2.560153 0
35
+ Al Al1 1 0.78187614 0.24897818 0.25102434 1 2.501798 0 0.39642 1.645828 0 2.564007 0
36
+ Al Al2 1 0.72382302 0.75010573 0.75111831 1 2.501489 0 0.390886 1.643905 0 2.559632 0
37
+ Al Al3 1 0.28187815 0.25102663 0.24897366 1 2.501687 0 0.396372 1.645935 0 2.563945 0
38
+ H H4 1 0.74285311 0.38156111 0.04633359 1 0.080021 0 0.100318 0.108768 0 1.01976 0
39
+ H H5 1 0.25943308 0.61746379 0.95277974 1 0.065746 0 0.100749 0.109945 0 1.018851 0
40
+ H H6 1 0.24282669 0.11844022 0.45365325 1 0.08061 0 0.100345 0.108816 0 1.019711 0
41
+ H H7 1 0.75938479 0.88256495 0.54721750 1 0.06522 0 0.100716 0.109987 0 1.018906 0
42
+ H H8 1 0.30547939 0.44582216 0.10309746 1 0.062355 0 0.10201 0.10461 0 1.002782 0
43
+ H H9 1 0.70124479 0.55116397 0.89499809 1 0.051427 0 0.101859 0.103424 0 1.004787 0
44
+ H H10 1 0.80547349 0.05417710 0.39690387 1 0.062324 0 0.102037 0.104655 0 1.002819 0
45
+ H H11 1 0.20115047 0.94884383 0.60499090 1 0.050822 0 0.101849 0.103369 0 1.004551 0
46
+ H H12 1 0.30744149 0.37805857 0.16391195 1 0.110607 0 0.110467 0.11897 0 0.991491 0
47
+ H H13 1 0.70013833 0.61831812 0.83340878 1 0.12148 0 0.108087 0.112793 0 0.997921 0
48
+ H H14 1 0.80744610 0.12193971 0.33608789 1 0.110537 0 0.110446 0.118906 0 0.991539 0
49
+ H H15 1 0.20007231 0.88169042 0.66657946 1 0.122414 0 0.108104 0.112744 0 0.997782 0
50
+ H H16 1 0.33117712 0.46576216 0.02484295 1 0.030239 0 0.099113 0.09567 0 1.024847 0
51
+ H H17 1 0.67221856 0.53305448 0.97445950 1 0.05213 0 0.098904 0.095466 0 1.024524 0
52
+ H H18 1 0.83113156 0.03424592 0.47516546 1 0.030602 0 0.099157 0.09574 0 1.024599 0
53
+ H H19 1 0.17215952 0.96696815 0.52552991 1 0.051797 0 0.098866 0.095352 0 1.024556 0
54
+ H H20 1 0.31412826 0.53280259 0.96451606 1 0.051894 0 0.098265 0.095017 0 1.024441 0
55
+ H H21 1 0.68916588 0.46608761 0.03488393 1 0.061146 0 0.098439 0.095005 0 1.023655 0
56
+ H H22 1 0.81406109 0.96721455 0.53549934 1 0.051858 0 0.098391 0.095172 0 1.024476 0
57
+ H H23 1 0.18914637 0.03392819 0.46510444 1 0.061041 0 0.098504 0.094982 0 1.023895 0
58
+ H H24 1 0.71673632 0.59017172 0.53511314 1 0.090255 0 0.111089 0.11555 0 0.980986 0
59
+ H H25 1 0.30430922 0.46479821 0.41655364 1 0.067584 0 0.110218 0.113952 0 0.982732 0
60
+ H H26 1 0.21679019 0.90981310 0.96490289 1 0.090387 0 0.111025 0.115662 0 0.980935 0
61
+ H H27 1 0.80431718 0.03519544 0.08345139 1 0.067415 0 0.110197 0.11387 0 0.982675 0
62
+ H H28 1 0.69849068 0.66227973 0.60593512 1 0.113878 0 0.113456 0.11736 0 0.991777 0
63
+ H H29 1 0.31095682 0.39273677 0.34612288 1 0.098019 0 0.113371 0.117957 0 0.987647 0
64
+ H H30 1 0.19850799 0.83771500 0.89407388 1 0.113626 0 0.113505 0.117369 0 0.991779 0
65
+ H H31 1 0.81097742 0.10726856 0.15387215 1 0.097878 0 0.113395 0.117862 0 0.987645 0
66
+ H H32 1 0.26420233 0.53206908 0.59508663 1 0.06658 0 0.113711 0.122552 0 0.980048 0
67
+ H H33 1 0.74123731 0.40349638 0.46432414 1 0.081713 0 0.112825 0.122038 0 0.98178 0
68
+ H H34 1 0.76414993 0.96793782 0.90490533 1 0.067002 0 0.113728 0.12261 0 0.980101 0
69
+ H H35 1 0.24123946 0.09650267 0.03567124 1 0.08126 0 0.112806 0.122051 0 0.981718 0
70
+ H H36 1 0.29153398 0.60005167 0.74765732 1 0.614001 0 0.349778 0.391683 0 0.838993 0
71
+ H H37 1 0.66483836 0.24523487 0.40300462 1 0.623594 0 0.331065 0.369335 0 0.888506 0
72
+ H H38 1 0.79130542 0.89996259 0.75232428 1 0.612277 0 0.349664 0.391543 0 0.839879 0
73
+ H H39 1 0.16486715 0.25477592 0.09699784 1 0.623726 0 0.331094 0.36932 0 0.888449 0
74
+ H H40 1 0.48238496 0.68528683 0.72064885 1 0.6246 0 0.331937 0.409417 0 0.910313 0
75
+ H H41 1 0.53373441 0.31610477 0.27484756 1 0.617868 0 0.352515 0.431288 0 0.851609 0
76
+ H H42 1 0.98236168 0.81473096 0.77932869 1 0.625086 0 0.332059 0.409648 0 0.909988 0
77
+ H H43 1 0.03375071 0.18389025 0.22516783 1 0.617781 0 0.352537 0.431304 0 0.851677 0
78
+ C C44 1 0.46862148 0.81679598 0.82038102 1 1.598738 0 0.270001 0.643107 0 4.107537 0
79
+ C C45 1 0.53307933 0.18277882 0.17904528 1 1.566964 0 0.270677 0.64673 0 4.092006 0
80
+ C C46 1 0.96862102 0.68321265 0.67961432 1 1.598071 0 0.270119 0.643274 0 4.106869 0
81
+ C C47 1 0.03307083 0.31722531 0.32095008 1 1.566812 0 0.270564 0.6466 0 4.092214 0
82
+ C C48 1 0.47720725 0.81259679 0.68677402 1 1.593963 0 0.260522 0.644166 0 4.105748 0
83
+ C C49 1 0.52726198 0.18994373 0.31502601 1 1.592853 0 0.258217 0.63631 0 4.122114 0
84
+ C C50 1 0.97721209 0.68741512 0.81321168 1 1.592197 0 0.260631 0.644263 0 4.105765 0
85
+ C C51 1 0.02723338 0.31005939 0.18497047 1 1.592531 0 0.258234 0.636406 0 4.122381 0
86
+ C C52 1 0.86381051 0.34581935 0.10841677 1 -0.12246 0 -0.012919 0.089539 0 3.969649 0
87
+ C C53 1 0.13982709 0.65194856 0.88984059 1 -0.073671 0 -0.008715 0.100468 0 3.950823 0
88
+ C C54 1 0.36378001 0.15418724 0.39157011 1 -0.122997 0 -0.013052 0.089384 0 3.97004 0
89
+ C C55 1 0.63980374 0.84806519 0.61015175 1 -0.073453 0 -0.00871 0.100575 0 3.950534 0
90
+ C C56 1 0.86473897 0.38277727 0.07307900 1 -0.006474 0 -0.101508 -0.195964 0 3.980095 0
91
+ C C57 1 0.13862087 0.61568368 0.92571722 1 0.025519 0 -0.101374 -0.199386 0 3.985458 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
+ C C64 1 0.18189521 0.41750004 0.10371385 1 -0.031366 0 -0.094599 -0.143998 0 3.986948 0
99
+ C C65 1 0.82367020 0.57987728 0.89451478 1 -0.019358 0 -0.0949 -0.143852 0 3.990674 0
100
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101
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104
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108
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109
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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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119
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120
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+ C C102 1 0.62855608 0.89938888 0.86324765 1 -0.03991 0 -0.000839 -0.02781 0 3.958622 0
137
+ C C103 1 0.37251560 0.13948944 0.10059319 1 0.003567 0 -0.000602 -0.025857 0 3.956273 0
138
+ C C104 1 0.14153200 0.56087658 0.59700988 1 0.006038 0 -0.072556 -0.145038 0 3.899526 0
139
+ C C105 1 0.86562999 0.40152570 0.43823632 1 0.002147 0 -0.074227 -0.149209 0 3.901507 0
140
+ C C106 1 0.64150642 0.93912404 0.90298725 1 0.005687 0 -0.072447 -0.145057 0 3.899512 0
141
+ C C107 1 0.36564288 0.09847676 0.06176094 1 0.002764 0 -0.074177 -0.149317 0 3.901384 0
142
+ C C108 1 0.99314380 0.55694276 0.55979557 1 0.178331 0 0.006337 0.147737 0 4.118354 0
143
+ C C109 1 0.02055860 0.43978819 0.44477517 1 0.104906 0 0.006185 0.149476 0 4.119031 0
144
+ C C110 1 0.49315042 0.94305352 0.94021088 1 0.178325 0 0.006327 0.147746 0 4.118393 0
145
+ C C111 1 0.52057218 0.06021252 0.05522798 1 0.104672 0 0.006132 0.149435 0 4.118961 0
146
+ C C112 1 0.00467520 0.51616314 0.51948510 1 0.128566 0 -0.041296 -0.106319 0 4.111118 0
147
+ C C113 1 0.01292445 0.48097263 0.48481686 1 -0.514516 0 -0.03972 -0.100978 0 4.107238 0
148
+ C C114 1 0.50468663 0.98383047 0.98052387 1 0.12779 0 -0.041315 -0.106346 0 4.111422 0
149
+ C C115 1 0.51293936 0.01902754 0.01518406 1 -0.514044 0 -0.039743 -0.100936 0 4.107232 0
150
+ C C116 1 0.27898641 0.60218117 0.67774642 1 1.492345 0 0.240599 0.589223 0 4.125986 0
151
+ C C117 1 0.70877002 0.31950252 0.39695959 1 1.521827 0 0.237073 0.588783 0 4.123835 0
152
+ C C118 1 0.77887394 0.89783062 0.82223293 1 1.479722 0 0.240597 0.589153 0 4.125922 0
153
+ C C119 1 0.20876688 0.18050566 0.10302727 1 1.521469 0 0.237256 0.588745 0 4.123957 0
154
+ Br Br120 1 0.64710681 0.29652613 0.10455249 1 -0.000679 0 0.055336 -0.020726 0 1.597806 0
155
+ Br Br121 1 0.35906782 0.70084410 0.89298681 1 -0.039276 0 0.049904 -0.032002 0 1.472779 0
156
+ Br Br122 1 0.14704894 0.20347380 0.39542840 1 -0.000897 0 0.055294 -0.020755 0 1.597967 0
157
+ Br Br123 1 0.85904645 0.79916890 0.60701001 1 -0.039132 0 0.049971 -0.031886 0 1.47258 0
158
+ O O124 1 0.64417316 0.80098694 0.70534959 1 -1.250034 0 -0.241182 -0.606252 0 2.424878 0
159
+ O O125 1 0.36132188 0.20250856 0.29673610 1 -1.251689 0 -0.236874 -0.588935 0 2.400451 0
160
+ O O126 1 0.14419168 0.69903128 0.79464388 1 -1.250159 0 -0.241333 -0.606555 0 2.424991 0
161
+ O O127 1 0.86131851 0.29750081 0.20325784 1 -1.25152 0 -0.236908 -0.588853 0 2.400932 0
162
+ O O128 1 0.30107633 0.79935404 0.80406630 1 -1.254366 0 -0.224142 -0.575477 0 2.379141 0
163
+ O O129 1 0.70044716 0.19575690 0.19889747 1 -1.249253 0 -0.228704 -0.584958 0 2.36023 0
164
+ O O130 1 0.80109765 0.70065916 0.69592161 1 -1.25425 0 -0.224163 -0.575467 0 2.379515 0
165
+ O O131 1 0.20045943 0.30424876 0.30109866 1 -1.249047 0 -0.228707 -0.584952 0 2.360035 0
166
+ O O132 1 0.30528934 0.79942842 0.70168006 1 -1.251118 0 -0.235515 -0.582552 0 2.329831 0
167
+ O O133 1 0.70030435 0.20214108 0.29996312 1 -1.248597 0 -0.238494 -0.593868 0 2.361155 0
168
+ O O134 1 0.80530507 0.70057914 0.79830411 1 -1.250272 0 -0.235525 -0.582411 0 2.32985 0
169
+ O O135 1 0.20029463 0.29786541 0.20004081 1 -1.248218 0 -0.238442 -0.593943 0 2.361036 0
170
+ O O136 1 0.13900466 0.70112080 0.69437914 1 -1.258481 0 -0.230003 -0.595765 0 2.389532 0
171
+ O O137 1 0.86337105 0.29948717 0.30537579 1 -1.2578 0 -0.22985 -0.594322 0 2.375834 0
172
+ O O138 1 0.63897613 0.79888398 0.80561540 1 -1.258937 0 -0.22993 -0.595626 0 2.390143 0
173
+ O O139 1 0.36336084 0.20051909 0.19461925 1 -1.257595 0 -0.229974 -0.59447 0 2.375426 0
174
+ O O140 1 0.47418330 0.71674746 0.74506106 1 -1.432874 0 -0.453851 -0.984773 0 2.177091 0
175
+ O O141 1 0.53323810 0.28283029 0.25297846 1 -1.419458 0 -0.447463 -0.979748 0 2.173443 0
176
+ O O142 1 0.97417345 0.78326064 0.75492982 1 -1.433396 0 -0.453923 -0.984988 0 2.177068 0
177
+ O O143 1 0.03324506 0.21717402 0.24702247 1 -1.419326 0 -0.447483 -0.979818 0 2.173635 0
178
+ O O144 1 0.45835037 0.60944676 0.67323739 1 -1.113069 0 -0.275481 -0.480197 0 2.124735 0
179
+ O O145 1 0.19107654 0.59314847 0.72137294 1 -1.108154 0 -0.330051 -0.476308 0 2.221294 0
180
+ O O146 1 0.53305572 0.32913999 0.39016916 1 -1.119813 0 -0.274129 -0.47774 0 2.151098 0
181
+ O O147 1 0.77727130 0.27058801 0.40693730 1 -1.126769 0 -0.329385 -0.467352 0 2.306211 0
182
+ O O148 1 0.95824648 0.89056532 0.82672491 1 -1.113749 0 -0.275571 -0.480155 0 2.125253 0
183
+ O O149 1 0.69088063 0.90685799 0.77861344 1 -1.092841 0 -0.329802 -0.476148 0 2.221822 0
184
+ O O150 1 0.03304516 0.17086987 0.10980468 1 -1.119734 0 -0.274502 -0.477945 0 2.150914 0
185
+ O O151 1 0.27729951 0.22942202 0.09306406 1 -1.126621 0 -0.329311 -0.46724 0 2.306289 0
qmof_database/relaxed_structures/qmof-16e1f3f.cif ADDED
@@ -0,0 +1,265 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14(C4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.70445746
5
+ _cell_length_b 12.94059327
6
+ _cell_length_c 20.01619521
7
+ _cell_angle_alpha 90.00008576
8
+ _cell_angle_beta 90.00011575
9
+ _cell_angle_gamma 90.00010880
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14(C4O3)2
12
+ _chemical_formula_sum 'Cd8 H112 C64 O48'
13
+ _cell_volume 2254.64111439
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.99325027 0.35333510 0.50881159 1 1.344496 0 0.773047 1.064048 0 2.019163 0
35
+ Cd Cd1 1 0.99325111 0.14666585 0.99118938 1 1.34442 0 0.773033 1.064062 0 2.019216 0
36
+ Cd Cd2 1 0.50674705 0.64666466 0.00880940 1 1.344615 0 0.773052 1.064084 0 2.019237 0
37
+ Cd Cd3 1 0.50675077 0.85333349 0.49118839 1 1.344456 0 0.773024 1.064021 0 2.019232 0
38
+ Cd Cd4 1 0.00674689 0.64666645 0.49118757 1 1.344525 0 0.773059 1.064069 0 2.019191 0
39
+ Cd Cd5 1 0.00674835 0.85333261 0.00881178 1 1.344507 0 0.773026 1.064029 0 2.019234 0
40
+ Cd Cd6 1 0.49325240 0.35333303 0.99118976 1 1.344442 0 0.773053 1.064126 0 2.019235 0
41
+ Cd Cd7 1 0.49325328 0.14666652 0.50881177 1 1.344506 0 0.773033 1.064026 0 2.019237 0
42
+ H H8 1 0.24752056 0.37676848 0.36875019 1 0.031701 0 0.098216 0.086636 0 0.983313 0
43
+ H H9 1 0.24752539 0.12323114 0.13125138 1 0.031734 0 0.098183 0.086581 0 0.983313 0
44
+ H H10 1 0.25247701 0.62322994 0.86874993 1 0.031734 0 0.098177 0.086582 0 0.98329 0
45
+ H H11 1 0.25247451 0.87676673 0.63125237 1 0.031684 0 0.098203 0.086595 0 0.983369 0
46
+ H H12 1 0.75247660 0.62323539 0.63124947 1 0.031667 0 0.098212 0.086602 0 0.983334 0
47
+ H H13 1 0.75247522 0.87676809 0.86874927 1 0.031708 0 0.098189 0.086538 0 0.983295 0
48
+ H H14 1 0.74752244 0.37677084 0.13125023 1 0.031744 0 0.098187 0.086588 0 0.983258 0
49
+ H H15 1 0.74752494 0.12323328 0.36874979 1 0.031698 0 0.098213 0.086608 0 0.983354 0
50
+ H H16 1 0.43953265 0.55567532 0.31235503 1 0.060596 0 0.090324 0.089338 0 0.992921 0
51
+ H H17 1 0.43953061 0.94431887 0.18764470 1 0.060472 0 0.090324 0.08933 0 0.992941 0
52
+ H H18 1 0.06046581 0.44432219 0.81235443 1 0.060547 0 0.090333 0.089336 0 0.992967 0
53
+ H H19 1 0.06046841 0.05567912 0.68764523 1 0.060543 0 0.090309 0.089294 0 0.992941 0
54
+ H H20 1 0.56047140 0.44432314 0.68764263 1 0.060584 0 0.090315 0.08932 0 0.992918 0
55
+ H H21 1 0.56046655 0.05567727 0.81235496 1 0.060555 0 0.090312 0.089321 0 0.992937 0
56
+ H H22 1 0.93953135 0.55567936 0.18764573 1 0.060522 0 0.0903 0.089315 0 0.993002 0
57
+ H H23 1 0.93952990 0.94432165 0.31235493 1 0.060521 0 0.090289 0.089297 0 0.992932 0
58
+ H H24 1 0.27161392 0.50504766 0.27516105 1 0.00533 0 0.087604 0.081163 0 1.009503 0
59
+ H H25 1 0.27161450 0.99494864 0.22483853 1 0.005271 0 0.087606 0.081173 0 1.009535 0
60
+ H H26 1 0.22838435 0.49495054 0.77516064 1 0.005322 0 0.087616 0.081178 0 1.009562 0
61
+ H H27 1 0.22838699 0.00504945 0.72483966 1 0.005295 0 0.087602 0.081164 0 1.009533 0
62
+ H H28 1 0.72838668 0.49495311 0.72483761 1 0.005354 0 0.087618 0.081188 0 1.009473 0
63
+ H H29 1 0.72838381 0.00504828 0.77516063 1 0.005347 0 0.087606 0.081151 0 1.00953 0
64
+ H H30 1 0.77161510 0.50504947 0.22483951 1 0.005318 0 0.087608 0.081165 0 1.00955 0
65
+ H H31 1 0.77161132 0.99495210 0.27516150 1 0.005313 0 0.087597 0.081172 0 1.009468 0
66
+ H H32 1 0.50630264 0.42707451 0.22231341 1 0.050105 0 0.089643 0.089548 0 0.981913 0
67
+ H H33 1 0.50630801 0.07291925 0.27768640 1 0.050113 0 0.089693 0.089584 0 0.98188 0
68
+ H H34 1 0.99369338 0.57292343 0.72231431 1 0.050097 0 0.089635 0.089526 0 0.981939 0
69
+ H H35 1 0.99369287 0.92708114 0.77768764 1 0.050049 0 0.089656 0.089563 0 0.981842 0
70
+ H H36 1 0.49369222 0.57292240 0.77768525 1 0.05012 0 0.089644 0.089558 0 0.981905 0
71
+ H H37 1 0.49369029 0.92707534 0.72231476 1 0.050085 0 0.08965 0.089562 0 0.981912 0
72
+ H H38 1 0.00630837 0.42707967 0.27768635 1 0.050047 0 0.089671 0.089563 0 0.981853 0
73
+ H H39 1 0.00630544 0.07292196 0.22231402 1 0.050093 0 0.089667 0.089566 0 0.981913 0
74
+ H H40 1 0.39709074 0.33211671 0.26363385 1 -0.001126 0 0.083153 0.067958 0 1.028137 0
75
+ H H41 1 0.39709274 0.16787691 0.23636735 1 -0.00085 0 0.083128 0.067915 0 1.028188 0
76
+ H H42 1 0.10290748 0.66788069 0.76363401 1 -0.001088 0 0.083175 0.067976 0 1.028171 0
77
+ H H43 1 0.10290420 0.83212120 0.73636916 1 -0.000872 0 0.083144 0.067978 0 1.028175 0
78
+ H H44 1 0.60290527 0.66788098 0.73636580 1 -0.00107 0 0.083173 0.067964 0 1.028201 0
79
+ H H45 1 0.60290441 0.83211923 0.76363480 1 -0.000713 0 0.083176 0.067993 0 1.028157 0
80
+ H H46 1 0.89709542 0.33212163 0.23636665 1 -0.000679 0 0.083147 0.067968 0 1.028163 0
81
+ H H47 1 0.89709410 0.16788035 0.26363399 1 -0.001064 0 0.083177 0.068006 0 1.028188 0
82
+ H H48 1 0.67330328 0.30975859 0.29126259 1 -0.015255 0 0.085452 0.075741 0 1.015624 0
83
+ H H49 1 0.67330292 0.19023847 0.20873686 1 -0.012814 0 0.085445 0.075728 0 1.015576 0
84
+ H H50 1 0.82669766 0.69024028 0.79126396 1 -0.012863 0 0.085456 0.075733 0 1.015621 0
85
+ H H51 1 0.82669304 0.80976253 0.70873884 1 -0.015215 0 0.085462 0.075768 0 1.015639 0
86
+ H H52 1 0.32669388 0.69023987 0.70873607 1 -0.015223 0 0.085441 0.07572 0 1.015618 0
87
+ H H53 1 0.32669424 0.80975921 0.79126530 1 -0.012862 0 0.085443 0.075712 0 1.015636 0
88
+ H H54 1 0.17330524 0.30976204 0.20873770 1 -0.015232 0 0.085481 0.075794 0 1.015607 0
89
+ H H55 1 0.17330641 0.19023748 0.29126381 1 -0.012833 0 0.085474 0.075753 0 1.015594 0
90
+ H H56 1 0.68478960 0.43869090 0.31918704 1 0.025753 0 0.088237 0.07778 0 1.02617 0
91
+ H H57 1 0.68478989 0.06130695 0.18081091 1 0.02583 0 0.088204 0.077727 0 1.026221 0
92
+ H H58 1 0.81521033 0.56130882 0.81918828 1 0.025865 0 0.088218 0.077766 0 1.026175 0
93
+ H H59 1 0.81520939 0.93869243 0.68081151 1 0.025851 0 0.088218 0.07777 0 1.02617 0
94
+ H H60 1 0.31520871 0.56130911 0.68080961 1 0.025923 0 0.088212 0.077747 0 1.026195 0
95
+ H H61 1 0.31520842 0.93868996 0.81918974 1 0.025928 0 0.088213 0.077761 0 1.026187 0
96
+ H H62 1 0.18479257 0.43869273 0.18081138 1 0.025828 0 0.088201 0.077747 0 1.026209 0
97
+ H H63 1 0.18478777 0.06130680 0.31918964 1 0.025857 0 0.088219 0.077745 0 1.026186 0
98
+ H H64 1 0.41627573 0.39080283 0.46755826 1 0.034335 0 0.092308 0.094583 0 1.017083 0
99
+ H H65 1 0.41627316 0.10919159 0.03244096 1 0.034558 0 0.092298 0.094648 0 1.017105 0
100
+ H H66 1 0.08372575 0.60919195 0.96755984 1 0.034555 0 0.09227 0.094612 0 1.017012 0
101
+ H H67 1 0.08372283 0.89080295 0.53244281 1 0.034306 0 0.092294 0.094593 0 1.017043 0
102
+ H H68 1 0.58372373 0.60919717 0.53243990 1 0.034503 0 0.092309 0.094583 0 1.017199 0
103
+ H H69 1 0.58372744 0.89080764 0.96755969 1 0.034307 0 0.092294 0.094631 0 1.017098 0
104
+ H H70 1 0.91627600 0.39080573 0.03244182 1 0.034583 0 0.09227 0.094589 0 1.016995 0
105
+ H H71 1 0.91627547 0.10919550 0.46755934 1 0.034539 0 0.092319 0.094619 0 1.01711 0
106
+ H H72 1 0.52378276 0.49050076 0.42816176 1 0.041188 0 0.092748 0.09123 0 1.006399 0
107
+ H H73 1 0.52378240 0.00949612 0.07183906 1 0.041207 0 0.092766 0.091237 0 1.006392 0
108
+ H H74 1 0.97621652 0.50949689 0.92816008 1 0.0412 0 0.092762 0.091214 0 1.006437 0
109
+ H H75 1 0.97621637 0.99049915 0.57184085 1 0.040936 0 0.092783 0.091245 0 1.006454 0
110
+ H H76 1 0.47621669 0.50950002 0.57183790 1 0.041179 0 0.092756 0.091229 0 1.006384 0
111
+ H H77 1 0.47621706 0.99050311 0.92816110 1 0.041221 0 0.092768 0.091229 0 1.006392 0
112
+ H H78 1 0.02378523 0.49050157 0.07184007 1 0.040883 0 0.092777 0.091226 0 1.006404 0
113
+ H H79 1 0.02378423 0.00950008 0.42816081 1 0.040832 0 0.092773 0.091228 0 1.006424 0
114
+ H H80 1 0.49277294 0.26595533 0.38166978 1 0.032448 0 0.097873 0.081642 0 0.994314 0
115
+ H H81 1 0.49276768 0.23404150 0.11833051 1 0.032464 0 0.097796 0.081486 0 0.994375 0
116
+ H H82 1 0.00723273 0.73404234 0.88167091 1 0.032439 0 0.097826 0.081565 0 0.99439 0
117
+ H H83 1 0.00722757 0.76595479 0.61833267 1 0.032355 0 0.097853 0.081581 0 0.994358 0
118
+ H H84 1 0.50722767 0.73404544 0.61833037 1 0.032426 0 0.097867 0.081637 0 0.994294 0
119
+ H H85 1 0.50723063 0.76595696 0.88167115 1 0.032443 0 0.097851 0.081603 0 0.99434 0
120
+ H H86 1 0.99277017 0.26595689 0.11833124 1 0.032445 0 0.097844 0.081582 0 0.994344 0
121
+ H H87 1 0.99276959 0.23404522 0.38166898 1 0.032405 0 0.097844 0.081594 0 0.994347 0
122
+ H H88 1 0.07283213 0.17621213 0.58919501 1 0.657836 0 0.283316 0.387092 0 0.958151 0
123
+ H H89 1 0.07282965 0.32378765 0.91080515 1 0.65792 0 0.283342 0.387126 0 0.958104 0
124
+ H H90 1 0.42716872 0.82378564 0.08919286 1 0.657838 0 0.283344 0.387109 0 0.958128 0
125
+ H H91 1 0.42717156 0.67621241 0.41080486 1 0.657922 0 0.283353 0.387136 0 0.958086 0
126
+ H H92 1 0.92716962 0.82378788 0.41080415 1 0.65784 0 0.283359 0.387144 0 0.958107 0
127
+ H H93 1 0.92716981 0.67621158 0.08919400 1 0.65784 0 0.28336 0.387159 0 0.958043 0
128
+ H H94 1 0.57283073 0.17621205 0.91080530 1 0.657844 0 0.283369 0.387149 0 0.958067 0
129
+ H H95 1 0.57283134 0.32378837 0.58919430 1 0.657837 0 0.28335 0.387115 0 0.95815 0
130
+ H H96 1 0.88723671 0.18202845 0.58708707 1 0.635252 0 0.291508 0.394197 0 0.929791 0
131
+ H H97 1 0.88723307 0.31797160 0.91291430 1 0.635721 0 0.291492 0.394183 0 0.929815 0
132
+ H H98 1 0.61276442 0.81797149 0.08708464 1 0.635242 0 0.291508 0.394159 0 0.929841 0
133
+ H H99 1 0.61276844 0.68202679 0.41291423 1 0.635704 0 0.291487 0.394166 0 0.929834 0
134
+ H H100 1 0.11276389 0.81797001 0.41291358 1 0.635259 0 0.291513 0.394215 0 0.929763 0
135
+ H H101 1 0.11276638 0.68202841 0.08708586 1 0.635724 0 0.291512 0.394201 0 0.929784 0
136
+ H H102 1 0.38723273 0.18202851 0.91291451 1 0.635715 0 0.291508 0.394184 0 0.929816 0
137
+ H H103 1 0.38723561 0.31797244 0.58708592 1 0.635243 0 0.291511 0.394198 0 0.929783 0
138
+ H H104 1 0.15132220 0.38769403 0.63089338 1 0.604919 0 0.326365 0.405996 0 0.861858 0
139
+ H H105 1 0.15132122 0.11230663 0.86910735 1 0.604919 0 0.326354 0.406001 0 0.861833 0
140
+ H H106 1 0.34868000 0.61230692 0.13089245 1 0.604925 0 0.326331 0.40594 0 0.861951 0
141
+ H H107 1 0.34867865 0.88769334 0.36910719 1 0.604919 0 0.326335 0.405969 0 0.86183 0
142
+ H H108 1 0.84867841 0.61230675 0.36910678 1 0.604917 0 0.32634 0.405968 0 0.861864 0
143
+ H H109 1 0.84867939 0.88769261 0.13089330 1 0.604908 0 0.326369 0.406012 0 0.861802 0
144
+ H H110 1 0.65132175 0.38769385 0.86910720 1 0.604916 0 0.326338 0.405941 0 0.86194 0
145
+ H H111 1 0.65132310 0.11230667 0.63089347 1 0.604911 0 0.326353 0.406008 0 0.861852 0
146
+ H H112 1 0.20092096 0.48501954 0.58850377 1 0.654707 0 0.291491 0.386021 0 0.953537 0
147
+ H H113 1 0.20091990 0.01498118 0.91149700 1 0.6547 0 0.291504 0.386022 0 0.953538 0
148
+ H H114 1 0.29907989 0.51498055 0.08850371 1 0.654695 0 0.291506 0.386037 0 0.95351 0
149
+ H H115 1 0.29908016 0.98501965 0.41149639 1 0.654696 0 0.291474 0.385985 0 0.953569 0
150
+ H H116 1 0.79907849 0.51498124 0.41149688 1 0.654734 0 0.291462 0.385966 0 0.953585 0
151
+ H H117 1 0.79907955 0.98501882 0.08850465 1 0.654712 0 0.291476 0.385996 0 0.953557 0
152
+ H H118 1 0.70092072 0.48501946 0.91149644 1 0.654705 0 0.291502 0.38602 0 0.953536 0
153
+ H H119 1 0.70092159 0.01498113 0.58850427 1 0.654709 0 0.291486 0.386016 0 0.953548 0
154
+ C C120 1 0.22063349 0.52601746 0.41124684 1 1.525647 0 0.208171 0.604398 0 4.131883 0
155
+ C C121 1 0.22062993 0.97398264 0.08875419 1 1.526002 0 0.208258 0.604483 0 4.131892 0
156
+ C C122 1 0.27936657 0.47397874 0.91124596 1 1.525698 0 0.208284 0.604601 0 4.131836 0
157
+ C C123 1 0.27936518 0.02601745 0.58875289 1 1.526029 0 0.20814 0.604216 0 4.131984 0
158
+ C C124 1 0.77936826 0.47398718 0.58875182 1 1.526032 0 0.208156 0.604293 0 4.13198 0
159
+ C C125 1 0.77936608 0.02601891 0.91124646 1 1.526019 0 0.208174 0.604252 0 4.131976 0
160
+ C C126 1 0.72063748 0.52602204 0.08875270 1 1.526065 0 0.208214 0.604341 0 4.132053 0
161
+ C C127 1 0.72063313 0.97398256 0.41124727 1 1.526078 0 0.208138 0.604289 0 4.132192 0
162
+ C C128 1 0.31774791 0.44679546 0.37481684 1 0.011962 0 -0.093029 -0.1079 0 3.879754 0
163
+ C C129 1 0.31774677 0.05320347 0.12518429 1 0.011994 0 -0.093043 -0.107886 0 3.879646 0
164
+ C C130 1 0.18225313 0.55320220 0.87481695 1 0.011993 0 -0.093039 -0.107931 0 3.879623 0
165
+ C C131 1 0.18225311 0.94679360 0.62518428 1 0.011741 0 -0.093085 -0.107825 0 3.879654 0
166
+ C C132 1 0.68225155 0.55320687 0.62518281 1 0.011987 0 -0.093096 -0.107948 0 3.879747 0
167
+ C C133 1 0.68225039 0.94679499 0.87481586 1 0.011993 0 -0.093039 -0.107665 0 3.879349 0
168
+ C C134 1 0.81774977 0.44679626 0.12518370 1 0.01203 0 -0.09306 -0.107803 0 3.879508 0
169
+ C C135 1 0.81774750 0.05320563 0.37481737 1 0.012024 0 -0.093022 -0.107819 0 3.87968 0
170
+ C C136 1 0.37154897 0.48455411 0.30607255 1 -0.016752 0 -0.166428 -0.166485 0 3.934061 0
171
+ C C137 1 0.37154804 0.01544179 0.19392763 1 -0.016669 0 -0.166434 -0.166508 0 3.93409 0
172
+ C C138 1 0.12845060 0.51544339 0.80607208 1 -0.016736 0 -0.166441 -0.166481 0 3.934097 0
173
+ C C139 1 0.12845100 0.98455621 0.69392861 1 -0.01674 0 -0.166407 -0.166449 0 3.934022 0
174
+ C C140 1 0.62845163 0.51544589 0.69392561 1 -0.016754 0 -0.166389 -0.166427 0 3.933957 0
175
+ C C141 1 0.62844796 0.98455435 0.80607152 1 -0.016737 0 -0.166404 -0.166495 0 3.934007 0
176
+ C C142 1 0.87155115 0.48455739 0.19392858 1 -0.016765 0 -0.166394 -0.166466 0 3.934117 0
177
+ C C143 1 0.87154845 0.01544456 0.30607254 1 -0.016693 0 -0.166367 -0.166391 0 3.933914 0
178
+ C C144 1 0.46845889 0.40127124 0.27204461 1 -0.032823 0 -0.167657 -0.139 0 3.944511 0
179
+ C C145 1 0.46846181 0.09872324 0.22795616 1 -0.032682 0 -0.16766 -0.138952 0 3.944442 0
180
+ C C146 1 0.03153937 0.59872695 0.77204463 1 -0.032832 0 -0.167657 -0.139003 0 3.944535 0
181
+ C C147 1 0.03153740 0.90127485 0.72795648 1 -0.032646 0 -0.16763 -0.13903 0 3.9445 0
182
+ C C148 1 0.53153827 0.59872721 0.72795355 1 -0.03279 0 -0.167637 -0.138987 0 3.944445 0
183
+ C C149 1 0.53153535 0.90127290 0.77204549 1 -0.032822 0 -0.16764 -0.139014 0 3.944484 0
184
+ C C150 1 0.96846353 0.40127537 0.22795553 1 -0.032786 0 -0.167617 -0.138957 0 3.944422 0
185
+ C C151 1 0.96846091 0.09872593 0.27204468 1 -0.032828 0 -0.167678 -0.139116 0 3.944575 0
186
+ C C152 1 0.60689492 0.37216684 0.31494441 1 0.002252 0 -0.166185 -0.157156 0 3.926981 0
187
+ C C153 1 0.60689427 0.12783091 0.18505398 1 0.002066 0 -0.166146 -0.15713 0 3.926884 0
188
+ C C154 1 0.89310613 0.62783286 0.81494578 1 0.002124 0 -0.166173 -0.157112 0 3.926965 0
189
+ C C155 1 0.89310388 0.87216617 0.68505608 1 0.002345 0 -0.16619 -0.157208 0 3.927091 0
190
+ C C156 1 0.39310339 0.62783393 0.68505324 1 0.002034 0 -0.166159 -0.157091 0 3.926973 0
191
+ C C157 1 0.39310289 0.87216600 0.81494668 1 0.00202 0 -0.166166 -0.157104 0 3.926953 0
192
+ C C158 1 0.10689677 0.37216715 0.18505488 1 0.002072 0 -0.166216 -0.157271 0 3.927069 0
193
+ C C159 1 0.10689443 0.12783306 0.31494608 1 0.002102 0 -0.166215 -0.15712 0 3.927013 0
194
+ C C160 1 0.45632525 0.41996993 0.41906406 1 -0.017073 0 -0.161021 -0.172374 0 3.862534 0
195
+ C C161 1 0.45632627 0.08002685 0.08093520 1 -0.017363 0 -0.161053 -0.172537 0 3.862531 0
196
+ C C162 1 0.04367485 0.58002706 0.91906408 1 -0.017359 0 -0.161045 -0.17247 0 3.862504 0
197
+ C C163 1 0.04367224 0.91996780 0.58093704 1 -0.016436 0 -0.161017 -0.172437 0 3.862625 0
198
+ C C164 1 0.54367306 0.58003239 0.58093410 1 -0.017267 0 -0.161013 -0.172349 0 3.862578 0
199
+ C C165 1 0.54367433 0.91997083 0.91906496 1 -0.017127 0 -0.161037 -0.172472 0 3.862543 0
200
+ C C166 1 0.95632690 0.41997063 0.08093658 1 -0.017048 0 -0.16102 -0.172436 0 3.862472 0
201
+ C C167 1 0.95632721 0.08003143 0.41906461 1 -0.016939 0 -0.16106 -0.172421 0 3.862593 0
202
+ C C168 1 0.55875304 0.33847447 0.38524695 1 0.003622 0 -0.095691 -0.123035 0 3.889571 0
203
+ C C169 1 0.55875215 0.16152245 0.11475290 1 0.003605 0 -0.095626 -0.122712 0 3.889488 0
204
+ C C170 1 0.94124835 0.66152462 0.88524789 1 0.003599 0 -0.095638 -0.122887 0 3.889591 0
205
+ C C171 1 0.94124567 0.83847369 0.61475501 1 0.003346 0 -0.095621 -0.122791 0 3.889666 0
206
+ C C172 1 0.44124527 0.66152631 0.61475171 1 0.003536 0 -0.095687 -0.123068 0 3.889752 0
207
+ C C173 1 0.44124845 0.83847601 0.88524826 1 0.003545 0 -0.095706 -0.123001 0 3.889645 0
208
+ C C174 1 0.05875226 0.33847615 0.11475377 1 0.003565 0 -0.095663 -0.122852 0 3.889478 0
209
+ C C175 1 0.05875379 0.16152631 0.38524715 1 0.003595 0 -0.095698 -0.123072 0 3.889596 0
210
+ C C176 1 0.69651701 0.31771822 0.42988335 1 1.552394 0 0.215627 0.603502 0 4.128487 0
211
+ C C177 1 0.69651483 0.18228429 0.07011711 1 1.552876 0 0.215581 0.603344 0 4.12878 0
212
+ C C178 1 0.80348573 0.68228407 0.92988320 1 1.552887 0 0.215624 0.603491 0 4.128664 0
213
+ C C179 1 0.80348393 0.81771330 0.57011758 1 1.552945 0 0.215492 0.603209 0 4.128888 0
214
+ C C180 1 0.30348359 0.68228411 0.57011580 1 1.552437 0 0.21568 0.603549 0 4.128587 0
215
+ C C181 1 0.30348463 0.81771572 0.92988454 1 1.552849 0 0.215636 0.603465 0 4.128737 0
216
+ C C182 1 0.19651602 0.31771593 0.07011746 1 1.552858 0 0.215589 0.603426 0 4.128681 0
217
+ C C183 1 0.19651552 0.18228902 0.42988357 1 1.552463 0 0.215602 0.603525 0 4.128592 0
218
+ O O184 1 0.09794351 0.49545700 0.44143982 1 -1.173788 0 -0.340163 -0.60847 0 2.358015 0
219
+ O O185 1 0.09793962 0.00454474 0.05856013 1 -1.173837 0 -0.340154 -0.608437 0 2.358018 0
220
+ O O186 1 0.40205899 0.50454159 0.94144008 1 -1.173807 0 -0.340257 -0.608607 0 2.35785 0
221
+ O O187 1 0.40205994 0.99545372 0.55856035 1 -1.173867 0 -0.340191 -0.608423 0 2.357938 0
222
+ O O188 1 0.90205824 0.50454610 0.55855834 1 -1.173968 0 -0.340189 -0.608427 0 2.358133 0
223
+ O O189 1 0.90205984 0.99545681 0.94144053 1 -1.173831 0 -0.340208 -0.60848 0 2.357955 0
224
+ O O190 1 0.59794391 0.49545609 0.05855808 1 -1.173813 0 -0.340281 -0.60861 0 2.357866 0
225
+ O O191 1 0.59794066 0.00454628 0.44144080 1 -1.173924 0 -0.34018 -0.608457 0 2.358108 0
226
+ O O192 1 0.26099226 0.61957657 0.41243694 1 -1.174861 0 -0.312816 -0.540241 0 2.22538 0
227
+ O O193 1 0.26098842 0.88042358 0.08756313 1 -1.175135 0 -0.31285 -0.540259 0 2.225417 0
228
+ O O194 1 0.23900781 0.38042272 0.91243693 1 -1.174947 0 -0.312749 -0.540196 0 2.225696 0
229
+ O O195 1 0.23900668 0.11957263 0.58756088 1 -1.175148 0 -0.312745 -0.5401 0 2.225587 0
230
+ O O196 1 0.73900834 0.38042575 0.58756122 1 -1.175059 0 -0.312762 -0.540157 0 2.22539 0
231
+ O O197 1 0.73900758 0.11957488 0.91243852 1 -1.175138 0 -0.312745 -0.540123 0 2.225683 0
232
+ O O198 1 0.76099280 0.61957496 0.08756073 1 -1.175205 0 -0.312714 -0.540095 0 2.225938 0
233
+ O O199 1 0.76099048 0.88042737 0.41243928 1 -1.17519 0 -0.312766 -0.540152 0 2.225587 0
234
+ O O200 1 0.80996931 0.38119915 0.42703674 1 -1.168246 0 -0.319038 -0.571317 0 2.29865 0
235
+ O O201 1 0.80997156 0.11880659 0.07296483 1 -1.16859 0 -0.31901 -0.571246 0 2.298796 0
236
+ O O202 1 0.69002997 0.61880700 0.92703492 1 -1.168619 0 -0.319056 -0.571318 0 2.298745 0
237
+ O O203 1 0.69002836 0.88119332 0.57296476 1 -1.16857 0 -0.319 -0.571219 0 2.298723 0
238
+ O O204 1 0.19002900 0.61880781 0.57296242 1 -1.168548 0 -0.319053 -0.571296 0 2.298734 0
239
+ O O205 1 0.19002905 0.88119341 0.92703733 1 -1.168543 0 -0.319041 -0.571289 0 2.298717 0
240
+ O O206 1 0.30996948 0.38119455 0.07296324 1 -1.168591 0 -0.319022 -0.571281 0 2.298759 0
241
+ O O207 1 0.30997339 0.11880978 0.42703590 1 -1.16829 0 -0.31907 -0.571332 0 2.298606 0
242
+ O O208 1 0.69770259 0.24034469 0.46857199 1 -1.181901 0 -0.317592 -0.566914 0 2.334824 0
243
+ O O209 1 0.69769815 0.25965705 0.03142898 1 -1.181925 0 -0.317553 -0.566896 0 2.335016 0
244
+ O O210 1 0.80230263 0.75965692 0.96857240 1 -1.181952 0 -0.317581 -0.566944 0 2.334927 0
245
+ O O211 1 0.80230043 0.74034431 0.53142838 1 -1.182059 0 -0.317526 -0.566778 0 2.335006 0
246
+ O O212 1 0.30230146 0.75965841 0.53142567 1 -1.181587 0 -0.317659 -0.566995 0 2.334859 0
247
+ O O213 1 0.30230016 0.74034296 0.96857268 1 -1.181972 0 -0.317568 -0.566894 0 2.335051 0
248
+ O O214 1 0.19769912 0.24034154 0.03142875 1 -1.181938 0 -0.317573 -0.566931 0 2.334937 0
249
+ O O215 1 0.19769788 0.25965956 0.46857178 1 -1.181918 0 -0.317523 -0.566874 0 2.334998 0
250
+ O O216 1 0.98157350 0.22388285 0.58835061 1 -1.260422 0 -0.59583 -0.79177 0 2.083601 0
251
+ O O217 1 0.98157088 0.27611731 0.91165034 1 -1.260891 0 -0.595851 -0.791798 0 2.083618 0
252
+ O O218 1 0.51842649 0.77611709 0.08834756 1 -1.260585 0 -0.595883 -0.791775 0 2.083706 0
253
+ O O219 1 0.51842948 0.72388184 0.41164974 1 -1.26087 0 -0.595859 -0.791782 0 2.08361 0
254
+ O O220 1 0.01842596 0.77611792 0.41164854 1 -1.26043 0 -0.595882 -0.791842 0 2.083601 0
255
+ O O221 1 0.01842857 0.72388192 0.08834981 1 -1.260893 0 -0.595865 -0.79181 0 2.083573 0
256
+ O O222 1 0.48157181 0.22388291 0.91165110 1 -1.260885 0 -0.595894 -0.79183 0 2.083648 0
257
+ O O223 1 0.48157457 0.27611894 0.58834992 1 -1.260413 0 -0.595871 -0.791781 0 2.08362 0
258
+ O O224 1 0.20667653 0.40779279 0.59065000 1 -1.233679 0 -0.55962 -0.736243 0 2.026355 0
259
+ O O225 1 0.20667568 0.09220717 0.90935128 1 -1.233677 0 -0.559631 -0.736262 0 2.026352 0
260
+ O O226 1 0.29332548 0.59220730 0.09064901 1 -1.233685 0 -0.559605 -0.736194 0 2.026449 0
261
+ O O227 1 0.29332437 0.90779289 0.40935159 1 -1.233664 0 -0.559579 -0.73618 0 2.026343 0
262
+ O O228 1 0.79332407 0.59220876 0.40935065 1 -1.233658 0 -0.559564 -0.736148 0 2.0265 0
263
+ O O229 1 0.79332262 0.90779207 0.09064988 1 -1.233679 0 -0.559615 -0.736246 0 2.026313 0
264
+ O O230 1 0.70667627 0.40779271 0.90935065 1 -1.233677 0 -0.559613 -0.736197 0 2.02647 0
265
+ O O231 1 0.70667623 0.09220711 0.59064957 1 -1.233678 0 -0.559607 -0.736256 0 2.026352 0
qmof_database/relaxed_structures/qmof-16f859b.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH9C14NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.71025711
5
+ _cell_length_b 11.05509661
6
+ _cell_length_c 11.06388228
7
+ _cell_angle_alpha 94.24190090
8
+ _cell_angle_beta 87.28816640
9
+ _cell_angle_gamma 88.99322788
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH9C14NO5
12
+ _chemical_formula_sum 'Zn2 H18 C28 N2 O10'
13
+ _cell_volume 1182.83917568
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 0.63629889 0.49749517 0.49095047 1 1.279604 0 0.668553 0.808557 0 2.426196 0
35
+ Zn Zn1 1 0.35131312 0.50296680 0.50360862 1 1.266272 0 0.668659 0.816004 0 2.445056 0
36
+ H H2 1 0.28721114 0.43721630 0.11804922 1 0.092316 0 0.106588 0.114657 0 1.010299 0
37
+ H H3 1 0.31111807 0.87393221 0.40833853 1 0.126767 0 0.104911 0.108457 0 1.03389 0
38
+ H H4 1 0.13670338 0.67180944 0.28334906 1 0.100349 0 0.118298 0.145227 0 0.952566 0
39
+ H H5 1 0.11541331 0.77305922 0.41696697 1 0.120199 0 0.113591 0.139199 0 0.982936 0
40
+ H H6 1 0.83213643 0.47243544 0.86577291 1 0.069087 0 0.096201 0.109013 0 0.993793 0
41
+ H H7 1 0.72174836 0.14826171 0.68492556 1 0.068512 0 0.097775 0.107767 0 0.979866 0
42
+ H H8 1 0.77856573 0.62751562 0.86575590 1 0.055344 0 0.096778 0.105864 0 0.979363 0
43
+ H H9 1 0.82036989 0.12109846 0.54418952 1 0.06236 0 0.097798 0.10786 0 0.988214 0
44
+ H H10 1 0.83661522 0.49212861 0.09207114 1 0.067417 0 0.102289 0.118988 0 0.973322 0
45
+ H H11 1 0.72201209 0.92382435 0.70984042 1 0.091941 0 0.10164 0.112328 0 0.975374 0
46
+ H H12 1 0.77764451 0.64672014 0.09328497 1 0.063766 0 0.097561 0.103524 0 0.991121 0
47
+ H H13 1 0.82462199 0.89810881 0.57251924 1 0.065886 0 0.09642 0.104334 0 0.999734 0
48
+ H H14 1 0.11953009 0.35548295 0.60840684 1 0.149756 0 0.136458 0.118354 0 0.975517 0
49
+ H H15 1 0.86106430 0.34999367 0.60074809 1 0.159557 0 0.136156 0.11429 0 0.987667 0
50
+ H H16 1 0.87701787 0.66171594 0.27244416 1 0.08433 0 0.111797 0.130822 0 0.99858 0
51
+ H H17 1 0.85638392 0.76318392 0.40573098 1 0.099298 0 0.112057 0.134677 0 0.985747 0
52
+ H H18 1 0.26256653 0.36154797 0.79068146 1 0.057027 0 0.095744 0.033592 0 0.993124 0
53
+ H H19 1 0.28783169 0.19480618 0.33620992 1 0.078715 0 0.102306 0.04933 0 0.970569 0
54
+ C C20 1 0.49799261 0.73515179 0.51144248 1 1.591436 0 0.214554 0.59724 0 4.181933 0
55
+ C C21 1 0.49707784 0.49927975 0.26220933 1 1.549669 0 0.214922 0.597714 0 4.180467 0
56
+ C C22 1 0.76372514 0.55393107 0.05331652 1 -0.064995 0 -0.148469 -0.198752 0 3.866075 0
57
+ C C23 1 0.73487665 0.94877376 0.61570527 1 -0.079514 0 -0.147561 -0.197292 0 3.876881 0
58
+ C C24 1 0.06642183 0.58254186 0.44641841 1 0.57825 0 0.149522 0.200182 0 3.849485 0
59
+ C C25 1 0.06312758 0.42125374 0.56003486 1 0.452278 0 0.069704 0.051017 0 3.857331 0
60
+ C C26 1 0.92008081 0.41755580 0.55500194 1 0.482398 0 0.069523 0.050226 0 3.865073 0
61
+ C C27 1 0.92337169 0.57801568 0.44055203 1 0.551573 0 0.148977 0.200555 0 3.862571 0
62
+ C C28 1 0.91481650 0.68424548 0.36303915 1 -0.022151 0 -0.134953 -0.224298 0 3.810513 0
63
+ C C29 1 0.07785501 0.69009243 0.37006725 1 -0.055146 0 -0.132936 -0.225758 0 3.800486 0
64
+ C C30 1 0.49229250 0.26340751 0.47929475 1 1.559741 0 0.215284 0.596429 0 4.189893 0
65
+ C C31 1 0.49348121 0.48484593 0.73105702 1 1.553061 0 0.21455 0.594924 0 4.182143 0
66
+ C C32 1 0.61492802 0.51455563 0.05356419 1 -0.016725 0 0.006654 0.080107 0 3.8617 0
67
+ C C33 1 0.60418409 0.94408590 0.54573763 1 0.052295 0 0.003934 0.074554 0 3.868765 0
68
+ C C34 1 0.49867809 0.49196408 0.12679845 1 0.036538 0 -0.01256 -0.076385 0 3.973706 0
69
+ C C35 1 0.50000745 0.86924094 0.50282416 1 -0.106824 0 -0.012478 -0.077249 0 3.979261 0
70
+ C C36 1 0.37974414 0.45942652 0.06527861 1 -0.015036 0 -0.070451 -0.10659 0 3.921115 0
71
+ C C37 1 0.39388286 0.92773509 0.44618523 1 -0.0134 0 -0.070788 -0.104865 0 3.924238 0
72
+ C C38 1 0.37596779 0.45189151 0.93835527 1 -0.025708 0 -0.017713 -0.010151 0 3.979421 0
73
+ C C39 1 0.38975333 0.05316970 0.43402734 1 -0.010672 0 -0.01959 -0.016017 0 3.985416 0
74
+ C C40 1 0.49483208 0.47763841 0.86515216 1 0.00957 0 -0.00342 -0.091711 0 3.934575 0
75
+ C C41 1 0.49612845 0.12812522 0.47907887 1 -0.05243 0 -0.000167 -0.081307 0 3.926726 0
76
+ C C42 1 0.61278262 0.50615193 0.92681204 1 -0.036362 0 -0.004899 0.056339 0 3.893819 0
77
+ C C43 1 0.60204098 0.06907586 0.53304307 1 -0.001376 0 -0.005496 0.054826 0 3.8908 0
78
+ C C44 1 0.76190515 0.54291024 0.91014034 1 -0.003518 0 -0.150531 -0.193071 0 3.866853 0
79
+ C C45 1 0.73336783 0.08988131 0.60005081 1 -0.046047 0 -0.150535 -0.197201 0 3.868117 0
80
+ C C46 1 0.24789622 0.40769393 0.88329498 1 0.927046 0 0.092018 0.281791 0 3.980682 0
81
+ C C47 1 0.27373401 0.10289125 0.36888308 1 0.934798 0 0.091976 0.275349 0 3.966118 0
82
+ N N48 1 0.13983811 0.50499594 0.50481958 1 -1.210958 0 -0.288263 -0.181242 0 3.462678 0
83
+ N N49 1 0.84698305 0.49683953 0.49353528 1 -1.219309 0 -0.288017 -0.178961 0 3.474343 0
84
+ O O50 1 0.61012554 0.68237846 0.53556242 1 -1.160114 0 -0.315711 -0.543882 0 2.285544 0
85
+ O O51 1 0.60973597 0.52631041 0.31181705 1 -1.149442 0 -0.315181 -0.539742 0 2.291428 0
86
+ O O52 1 0.38396473 0.68351491 0.49197999 1 -1.164335 0 -0.315194 -0.541918 0 2.333759 0
87
+ O O53 1 0.38341277 0.47767660 0.31801700 1 -1.167744 0 -0.318644 -0.552037 0 2.329903 0
88
+ O O54 1 0.60529888 0.31394464 0.45318137 1 -1.154616 0 -0.313826 -0.535635 0 2.287979 0
89
+ O O55 1 0.60765554 0.46304911 0.67134822 1 -1.156316 0 -0.312812 -0.542396 0 2.318091 0
90
+ O O56 1 0.37698634 0.31667882 0.50986941 1 -1.160813 0 -0.314677 -0.560452 0 2.33882 0
91
+ O O57 1 0.37995338 0.51564553 0.68735503 1 -1.15419 0 -0.313612 -0.544872 0 2.320269 0
92
+ O O58 1 0.13306378 0.41538379 0.93522343 1 -1.094463 0 -0.285156 -0.386094 0 2.101394 0
93
+ O O59 1 0.16766944 0.04717026 0.34903697 1 -1.094948 0 -0.289558 -0.386221 0 2.086456 0
qmof_database/relaxed_structures/qmof-19ecdb0.cif ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH22C22S2(N4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.14213538
5
+ _cell_length_b 9.69690321
6
+ _cell_length_c 9.70951391
7
+ _cell_angle_alpha 60.99565543
8
+ _cell_angle_beta 86.32969657
9
+ _cell_angle_gamma 75.26880547
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH22C22S2(N4O3)2
12
+ _chemical_formula_sum 'Co1 H22 C22 S2 N8 O6'
13
+ _cell_volume 646.82263223
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Co Co0 1 0.49999791 0.49999893 0.50000063 1 0.693765 -1.090921 2.432685 -1.022 0.666245 -1.037167 2.861135 -0.982 0.723054 -1.036657 2.80095 -0.987 0.690567 0.632583 -1.032518 2.901634 -0.972
45
+ H H1 1 0.14223790 0.65193003 0.31034044 1 0.110884 1.8e-05 0.982764 0.0 0.116378 4.7e-05 1.047261 0.0 0.117953 4.5e-05 1.047375 0.0 0.114012 0.115374 3.6e-05 1.047102 0.0
46
+ H H2 1 0.85776361 0.34807400 0.68965033 1 0.110803 1.9e-05 0.982899 0.0 0.11631 4.7e-05 1.047385 0.0 0.117883 4.5e-05 1.047504 0.0 0.113968 0.11534 3.6e-05 1.047192 0.0
47
+ H H3 1 0.97458790 0.45280098 0.27263945 1 0.103483 0.00018 0.991092 0.0 0.109231 0.000104 1.058152 0.0 0.111159 8.8e-05 1.058362 0.0 0.113679 0.107811 9.4e-05 1.05815 0.0
48
+ H H4 1 0.02541276 0.54720180 0.72734786 1 0.103452 0.000175 0.991191 0.0 0.109195 0.000103 1.058248 0.0 0.11112 8.9e-05 1.058454 0.0 0.113666 0.107776 9.4e-05 1.058244 0.0
49
+ H H5 1 0.38983041 0.21246362 0.79566703 1 0.095048 3.4e-05 0.949675 0.0 0.10071 0.000103 1.019406 0.0 0.102649 6.4e-05 1.016619 0.0 0.13602 0.098912 0.000139 1.021959 0.0
50
+ H H6 1 0.61016874 0.78753552 0.20433551 1 0.095073 3.4e-05 0.949631 0.0 0.100738 0.000103 1.019359 0.0 0.102677 6.4e-05 1.016571 0.0 0.13602 0.098943 0.000139 1.02191 0.0
51
+ H H7 1 0.90069795 0.07033263 0.33226389 1 0.121258 -2e-06 0.984056 0.0 0.127082 -1.7e-05 1.050559 0.0 0.130828 -1.3e-05 1.047885 0.0 0.105851 0.12389 -2.8e-05 1.053148 0.0
52
+ H H8 1 0.09930420 0.92966900 0.66773523 1 0.121253 -2e-06 0.98405 0.0 0.127081 -1.7e-05 1.050545 0.0 0.130826 -1.3e-05 1.047872 0.0 0.105858 0.123884 -2.8e-05 1.053132 0.0
53
+ H H9 1 0.64803140 0.10843243 0.93495612 1 0.093608 0.000125 0.995034 0.0 0.100125 8.4e-05 1.064895 0.0 0.103396 6.9e-05 1.062617 0.0 0.100417 0.097463 0.000106 1.067216 0.0
54
+ H H10 1 0.35197074 0.89156920 0.06504403 1 0.093588 0.000125 0.99507 0.0 0.100112 8.4e-05 1.064932 0.0 0.103383 6.8e-05 1.062655 0.0 0.100412 0.097454 0.000106 1.067253 0.0
55
+ H H11 1 0.35500735 0.69792185 0.68315361 1 0.109591 2.6e-05 0.96641 0.0 0.114538 4.7e-05 1.033828 0.0 0.116662 3.4e-05 1.032548 0.0 0.118006 0.113008 5.5e-05 1.035087 0.0
56
+ H H12 1 0.64499179 0.30207730 0.31684996 1 0.109598 2.6e-05 0.966438 0.0 0.114545 4.7e-05 1.033857 0.0 0.116667 3.4e-05 1.032574 0.0 0.117987 0.113015 5.5e-05 1.035119 0.0
57
+ H H13 1 0.63347013 0.13830239 0.17286198 1 0.102884 -2e-05 0.947471 0.0 0.114126 -1.9e-05 1.003808 0.0 0.117561 -1.3e-05 1.002356 0.0 0.102933 0.11155 -1.7e-05 1.004887 0.0
58
+ H H14 1 0.36653570 0.86169929 0.82713796 1 0.102839 -2e-05 0.947476 0.0 0.114088 -1.9e-05 1.00381 0.0 0.117521 -1.3e-05 1.002351 0.0 0.102927 0.111514 -1.7e-05 1.004889 0.0
59
+ H H15 1 0.17886451 0.16444104 0.41737842 1 0.31018 0.000104 0.933512 0.0 0.290586 8.5e-05 0.993603 0.0 0.298329 7.2e-05 0.987766 0.0 0.310288 0.284633 2.5e-05 0.998322 0.0
60
+ H H16 1 0.82113398 0.83556052 0.58261783 1 0.310197 0.000105 0.933488 0.0 0.290615 8.5e-05 0.993581 0.0 0.298359 7.2e-05 0.987742 0.0 0.310289 0.284666 2.5e-05 0.998294 0.0
61
+ H H17 1 0.30163449 0.23580761 0.04069009 1 0.312961 9.6e-05 0.928613 0.0 0.294704 8.4e-05 0.987819 0.0 0.302631 7.1e-05 0.981579 0.0 0.310218 0.288908 2.6e-05 0.992331 0.0
62
+ H H18 1 0.69836411 0.76418908 0.95931470 1 0.313048 9.5e-05 0.928566 0.0 0.294725 8.4e-05 0.987865 0.0 0.302651 7.1e-05 0.981629 0.0 0.310231 0.288927 2.6e-05 0.992376 0.0
63
+ H H19 1 0.25831229 0.53095706 0.99015677 1 0.107839 0.000158 0.963234 0.0 0.114664 6.5e-05 1.02686 0.0 0.116647 5.9e-05 1.02739 0.0 0.11938 0.113627 6.8e-05 1.026117 0.0
64
+ H H20 1 0.74168508 0.46903962 0.00985015 1 0.107887 0.000158 0.963225 0.0 0.114704 6.5e-05 1.026856 0.0 0.116689 5.9e-05 1.027385 0.0 0.119389 0.113666 6.8e-05 1.026114 0.0
65
+ H H21 1 0.43955136 0.16516137 0.54470970 1 0.090191 -1.2e-05 0.96849 0.0 0.093719 3.9e-05 1.040988 0.0 0.096466 2.7e-05 1.036896 0.0 0.130653 0.091744 5.2e-05 1.043567 0.0
66
+ H H22 1 0.56044343 0.83484016 0.45529189 1 0.090185 -1.2e-05 0.96849 0.0 0.093739 3.9e-05 1.040951 0.0 0.096486 2.7e-05 1.03686 0.0 0.130659 0.091764 5.2e-05 1.043526 0.0
67
+ C C23 1 0.90692870 0.05734356 0.22665805 1 -0.070406 -0.000167 3.756413 0.0 -0.100727 -0.000299 4.009929 0.0 -0.098456 -0.000217 4.028285 0.0 -0.090023 -0.10163 -0.000434 3.997434 -0.001
68
+ C C24 1 0.09307469 0.94265807 0.77333895 1 -0.070325 -0.000167 3.756069 0.0 -0.100595 -0.0003 4.009612 0.0 -0.09832 -0.000215 4.027963 0.0 -0.089957 -0.101486 -0.000434 3.997104 -0.001
69
+ C C25 1 0.76449231 0.07807538 0.00362950 1 -0.098114 -9.2e-05 3.725702 0.0 -0.124208 -0.000148 3.980918 0.0 -0.124105 -9.4e-05 3.998946 0.0 -0.089111 -0.123892 -0.000237 3.96817 0.0
70
+ C C26 1 0.23551142 0.92192504 0.99636910 1 -0.098118 -9.1e-05 3.725858 0.0 -0.124213 -0.000148 3.981067 0.0 -0.124112 -9.4e-05 3.999097 0.0 -0.089085 -0.1239 -0.000237 3.968326 0.0
71
+ C C27 1 0.36740783 0.32287406 0.80442883 1 0.20514 0.010422 3.637529 0.007 0.149999 0.004517 3.911311 0.003 0.165729 0.003549 3.922783 0.002 0.141908 0.139469 0.005396 3.903708 0.004
72
+ C C28 1 0.63259043 0.67712385 0.19557538 1 0.20514 0.010392 3.637609 0.007 0.149968 0.004518 3.911395 0.003 0.165707 0.003547 3.92287 0.002 0.14195 0.139424 0.005396 3.903792 0.004
73
+ C C29 1 0.75683381 0.09621472 0.13624207 1 -0.057193 5.6e-05 3.75074 0.0 -0.06836 1.3e-05 4.004367 0.0 -0.071115 2.9e-05 4.023729 0.0 -0.089838 -0.066141 -1.5e-05 3.990279 0.0
74
+ C C30 1 0.24317131 0.90378941 0.86375877 1 -0.057155 5.7e-05 3.750743 0.0 -0.068333 1.2e-05 4.00437 0.0 -0.071078 2.9e-05 4.023724 0.0 -0.089886 -0.066119 -1.5e-05 3.99029 0.0
75
+ C C31 1 0.34947533 0.57215266 0.75294743 1 -0.014859 0.005085 3.719847 0.004 -0.047652 0.002389 3.991575 0.002 -0.044626 0.002018 4.01119 0.001 -0.003602 -0.050151 0.002774 3.979563 0.002
76
+ C C32 1 0.65052237 0.42784280 0.24706007 1 -0.014842 0.005078 3.719815 0.004 -0.047643 0.00239 3.991521 0.002 -0.044604 0.002016 4.011133 0.001 -0.003561 -0.050155 0.002774 3.979514 0.002
77
+ C C33 1 0.29911168 0.49155607 0.90354074 1 -0.029387 -0.000949 3.719737 -0.001 -0.063601 8e-06 3.9794 0.0 -0.062486 -7.2e-05 3.99842 0.0 -0.004125 -0.064695 1.4e-05 3.967277 0.0
78
+ C C34 1 0.70088851 0.50843940 0.09646147 1 -0.029374 -0.000945 3.719613 -0.001 -0.063585 8e-06 3.97927 0.0 -0.062469 -7.2e-05 3.998288 0.0 -0.004115 -0.064673 1.4e-05 3.967148 0.0
79
+ C C35 1 0.33823996 0.27241019 0.47543640 1 0.188803 0.007173 3.655412 0.005 0.135283 0.003555 3.928955 0.002 0.149318 0.002842 3.941574 0.002 0.134745 0.125689 0.004002 3.920101 0.003
80
+ C C36 1 0.66175798 0.72758892 0.52456415 1 0.188797 0.007152 3.655642 0.005 0.135328 0.003554 3.929197 0.002 0.149351 0.002842 3.941814 0.002 0.134811 0.125735 0.004001 3.920334 0.003
81
+ C C37 1 0.09617691 0.42537005 0.33196948 1 -0.0171 -0.000478 3.710933 -0.001 -0.048975 9.5e-05 3.964337 0.0 -0.047402 -2e-06 3.983004 0.0 -0.00405 -0.050361 0.000111 3.952104 0.0
82
+ C C38 1 0.90382739 0.57463281 0.66802378 1 -0.017043 -0.000429 3.710806 -0.001 -0.04888 9.6e-05 3.964197 0.0 -0.0473 -2e-06 3.982858 0.0 -0.003983 -0.050275 0.000112 3.951975 0.0
83
+ C C39 1 0.17927300 0.52220461 0.35174691 1 -0.015207 0.003797 3.713257 0.003 -0.046908 0.001898 3.980463 0.002 -0.044217 0.001632 4.000352 0.001 -0.007333 -0.04905 0.002163 3.967522 0.002
84
+ C C40 1 0.82072513 0.47778957 0.64824882 1 -0.015183 0.003732 3.713118 0.003 -0.046864 0.001896 3.980355 0.002 -0.044182 0.001632 4.000237 0.001 -0.007314 -0.049032 0.002164 3.967386 0.002
85
+ C C41 1 0.07721205 0.97946204 0.04572521 1 0.054263 -5e-06 3.756208 0.0 0.065093 -7.1e-05 3.979433 0.0 0.065458 -3.2e-05 4.003751 0.0 -0.002819 0.064753 -8.9e-05 3.962929 0.0
86
+ C C42 1 0.92279099 0.02054082 0.95427224 1 0.054232 5e-06 3.756363 0.0 0.065118 -7.1e-05 3.979622 0.0 0.065485 -3.3e-05 4.003939 0.0 -0.002852 0.064766 -8.9e-05 3.963129 0.0
87
+ C C43 1 0.06277403 0.99927670 0.18311184 1 -0.171621 -0.001208 3.721977 -0.002 -0.148601 -0.001066 3.967912 -0.002 -0.156265 -0.000805 3.989024 -0.001 -0.022759 -0.143698 -0.00141 3.953333 -0.002
88
+ C C44 1 0.93722988 0.00072740 0.81688702 1 -0.171622 -0.001215 3.721937 -0.002 -0.148768 -0.001065 3.968086 -0.002 -0.156438 -0.000807 3.9892 -0.001 -0.022802 -0.143866 -0.00141 3.953506 -0.002
89
+ S S45 1 0.24716597 0.94348858 0.30747623 1 1.287804 -0.001941 5.66173 -0.004 1.189539 -0.002624 6.184537 -0.005 1.237606 -0.001996 6.160034 -0.005 0.512807 1.15694 -0.003428 6.19928 -0.006
90
+ S S46 1 0.75283563 0.05651059 0.69252515 1 1.287803 -0.00194 5.661739 -0.004 1.189593 -0.002627 6.184541 -0.005 1.237664 -0.001995 6.160032 -0.005 0.512827 1.156996 -0.003428 6.199277 -0.006
91
+ N N47 1 0.39324168 0.46494287 0.69307929 1 -0.301782 0.01427 3.377249 0.01 -0.261485 0.009555 3.682693 0.008 -0.286604 0.009598 3.699034 0.008 -0.360582 -0.245343 0.00867 3.671712 0.007
92
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93
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94
+ N N50 1 0.68942963 0.66486869 0.06682894 1 -0.287081 0.001273 3.456502 0.001 -0.219368 0.001066 3.687736 0.001 -0.23513 0.000749 3.702072 0.0 -0.383152 -0.208544 0.001249 3.678011 0.001
95
+ N N51 1 0.19827915 0.26904932 0.41083015 1 -0.276739 0.001354 3.475236 0.001 -0.209929 0.001103 3.705793 0.001 -0.225539 0.000809 3.721396 0.001 -0.3823 -0.199439 0.00132 3.695325 0.001
96
+ N N52 1 0.80171846 0.73095100 0.58916674 1 -0.27673 0.001337 3.475351 0.001 -0.209989 0.001104 3.705951 0.001 -0.225599 0.000808 3.721554 0.001 -0.382324 -0.199502 0.001319 3.695482 0.001
97
+ N N53 1 0.33073807 0.42520712 0.44168492 1 -0.305238 0.015606 3.372043 0.011 -0.263287 0.009993 3.67448 0.008 -0.288767 0.009991 3.692427 0.008 -0.35823 -0.246793 0.009233 3.662905 0.007
98
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99
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100
+ O O56 1 0.81283522 0.02410048 0.56234686 1 -0.656364 -0.00011 2.013417 0.0 -0.602494 -0.000216 2.259474 -0.001 -0.622415 -0.000122 2.24516 0.0 -0.332477 -0.588207 -0.000213 2.268775 0.0
101
+ O O57 1 0.32434092 0.77019208 0.36131499 1 -0.654602 -0.008852 2.078807 -0.011 -0.605619 -0.011237 2.357882 -0.013 -0.628403 -0.009666 2.341509 -0.011 -0.31661 -0.58998 -0.012741 2.368879 -0.015
102
+ O O58 1 0.67565755 0.22980949 0.63868434 1 -0.654634 -0.008853 2.078774 -0.011 -0.605668 -0.011235 2.357866 -0.013 -0.628457 -0.009667 2.341497 -0.011 -0.316646 -0.590031 -0.012741 2.368867 -0.015
103
+ O O59 1 0.36025318 0.04677162 0.20942410 1 -0.685258 -0.000449 1.965985 -0.001 -0.63774 -0.00057 2.21636 -0.001 -0.658459 -0.000384 2.202561 -0.001 -0.349205 -0.622193 -0.000663 2.224748 -0.001
104
+ O O60 1 0.63974808 0.95322878 0.79057772 1 -0.685277 -0.000445 1.966059 -0.001 -0.637747 -0.00057 2.216425 -0.001 -0.658464 -0.000384 2.202619 -0.001 -0.349197 -0.6222 -0.000663 2.22481 -0.001
qmof_database/relaxed_structures/qmof-201af6e.cif ADDED
@@ -0,0 +1,253 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Hf3H36C45(S5O8)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.47152641
5
+ _cell_length_b 20.38065496
6
+ _cell_length_c 33.58903656
7
+ _cell_angle_alpha 90.50960307
8
+ _cell_angle_beta 98.10674421
9
+ _cell_angle_gamma 90.23056647
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Hf3H36C45(S5O8)2
12
+ _chemical_formula_sum 'Hf6 H72 C90 S20 O32'
13
+ _cell_volume 7774.13065896
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
+ Hf Hf0 1 0.98677402 0.08163692 0.95493193 1 2.614487 0 1.475952 2.119515 0 3.331304 0
35
+ Hf Hf1 1 0.04157245 0.88494745 0.03840743 1 2.615089 0 1.469208 2.121075 0 3.316238 0
36
+ Hf Hf2 1 0.84163973 0.92905370 0.95240688 1 2.626313 0 1.443873 2.174117 0 3.354455 0
37
+ Hf Hf3 1 0.18509115 0.03721331 0.03928078 1 2.617316 0 1.454216 2.141374 0 3.332605 0
38
+ Hf Hf4 1 0.87550364 0.02950990 0.04110316 1 2.615125 0 1.435432 2.16247 0 3.298449 0
39
+ Hf Hf5 1 0.15174048 0.93696655 0.95266281 1 2.600564 0 1.441615 2.138322 0 3.32125 0
40
+ H H6 1 0.01702092 0.13928601 0.03235960 1 0.605737 0 0.338488 0.419844 0 0.851802 0
41
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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
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48
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50
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51
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52
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53
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54
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55
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56
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57
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58
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
+ H H39 1 0.08254571 0.88339879 0.49682984 1 0.033098 0 0.111376 0.110404 0 1.084958 0
74
+ H H40 1 0.26820420 0.85277527 0.40649548 1 0.061313 0 0.104117 0.118853 0 0.984541 0
75
+ H H41 1 0.02241113 0.05207692 0.39856099 1 0.083805 0 0.095145 0.104941 0 1.025405 0
76
+ H H42 1 0.58130924 0.81726151 0.35387002 1 0.033421 0 0.118022 0.123232 0 1.047547 0
77
+ H H43 1 0.87561567 0.11281721 0.43618589 1 0.016556 0 0.118028 0.12176 0 1.045181 0
78
+ H H44 1 0.61184157 0.04785596 0.35375269 1 0.073335 0 0.105342 0.121729 0 0.979911 0
79
+ H H45 1 0.84244108 0.88189885 0.43762393 1 0.074556 0 0.101751 0.117044 0 0.991315 0
80
+ H H46 1 0.72177988 0.98524525 0.68782565 1 0.033881 0 0.106661 0.102825 0 1.119075 0
81
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82
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83
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84
+ H H50 1 0.37033900 0.20143971 0.65184811 1 0.033342 0 0.120423 0.127722 0 1.037905 0
85
+ H H51 1 0.04560517 0.91906943 0.56300912 1 0.030534 0 0.119784 0.12385 0 1.040215 0
86
+ H H52 1 0.30748638 0.97237786 0.64932822 1 0.08211 0 0.10355 0.118575 0 0.984628 0
87
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88
+ H H54 1 0.20834352 0.17846367 0.91708425 1 0.113296 0 0.122972 0.149983 0 1.081763 0
89
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90
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91
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92
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93
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94
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95
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96
+ H H62 1 0.34298047 0.81739361 0.93569360 1 0.139455 0 0.130098 0.148824 0 1.0948 0
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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106
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107
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109
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110
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111
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112
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+ C C116 1 0.75589424 0.03212664 0.40142549 1 -0.177313 0 -0.01565 0.047913 0 4.037299 0
151
+ C C117 1 0.81687673 0.98466283 0.42643543 1 0.035495 0 -0.014755 0.02558 0 4.019385 0
152
+ C C118 1 0.79249020 0.91817080 0.41857706 1 -0.035213 0 -0.093717 -0.163913 0 3.944825 0
153
+ C C119 1 0.70164217 0.89747396 0.38875928 1 -0.170887 0 -0.013667 0.053516 0 4.038008 0
154
+ C C120 1 0.72167765 0.08510368 0.63020295 1 0.003081 0 -0.01365 0.023302 0 3.99015 0
155
+ C C121 1 0.71917376 0.12868979 0.59811673 1 -0.005782 0 -0.097962 -0.176386 0 3.970284 0
156
+ C C122 1 0.78686746 0.11937260 0.56701838 1 -0.157936 0 -0.013525 0.054319 0 4.032785 0
157
+ C C123 1 0.85798024 0.06294320 0.56758048 1 0.038284 0 -0.015962 0.025581 0 4.006715 0
158
+ C C124 1 0.86538341 0.02144640 0.60073326 1 -0.043101 0 -0.097631 -0.163608 0 3.952646 0
159
+ C C125 1 0.79954876 0.03119430 0.63229943 1 -0.158207 0 -0.011554 0.061984 0 3.996673 0
160
+ C C126 1 0.30252685 0.07562017 0.63750488 1 0.023159 0 -0.014628 0.017478 0 4.005337 0
161
+ C C127 1 0.26190533 0.01113435 0.63116665 1 0.009691 0 -0.096084 -0.169697 0 3.967259 0
162
+ C C128 1 0.17121169 0.99464611 0.60024653 1 -0.183171 0 -0.014671 0.047926 0 4.032056 0
163
+ C C129 1 0.11949838 0.04470036 0.57506055 1 0.06441 0 -0.013884 0.025075 0 4.020641 0
164
+ C C130 1 0.15302877 0.10985789 0.58366145 1 -0.028348 0 -0.09343 -0.16433 0 3.946416 0
165
+ C C131 1 0.24416221 0.12632792 0.61444386 1 -0.170739 0 -0.012527 0.053302 0 4.039794 0
166
+ C C132 1 0.26333148 0.24082966 0.99270909 1 0.036622 0 -0.020224 -0.086251 0 3.965193 0
167
+ C C133 1 0.28434090 0.27768174 0.02830471 1 -0.008397 0 -0.092561 -0.136367 0 3.97799 0
168
+ C C134 1 0.34151829 0.33848983 0.03026847 1 -0.158115 0 -0.014619 0.04715 0 4.021057 0
169
+ C C135 1 0.38186392 0.36232636 0.99526848 1 0.015902 0 -0.00888 0.033868 0 4.00262 0
170
+ C C136 1 0.36145508 0.32517717 0.95983033 1 0.033206 0 -0.092051 -0.168203 0 3.936667 0
171
+ C C137 1 0.30171098 0.26473542 0.95735100 1 -0.144153 0 -0.004412 0.095138 0 4.010757 0
172
+ C C138 1 0.65697779 0.60141841 0.99865345 1 0.002562 0 -0.007255 0.036894 0 4.014179 0
173
+ C C139 1 0.70277785 0.61996198 0.96401238 1 -0.00036 0 -0.094316 -0.179157 0 3.952623 0
174
+ C C140 1 0.76534218 0.67871731 0.96182234 1 -0.12787 0 -0.003158 0.09744 0 4.013021 0
175
+ C C141 1 0.78746507 0.71842824 0.99679867 1 -0.008609 0 -0.02032 -0.0858 0 3.957533 0
176
+ C C142 1 0.74931226 0.69741394 0.03233781 1 -0.007047 0 -0.089714 -0.13255 0 3.970742 0
177
+ C C143 1 0.68290249 0.64012249 0.03381518 1 -0.146178 0 -0.012926 0.047798 0 4.015017 0
178
+ C C144 1 0.28239332 0.73196135 0.99263352 1 -0.01116 0 -0.028117 -0.112441 0 3.954442 0
179
+ C C145 1 0.26458222 0.68607189 0.02229866 1 0.014242 0 -0.083034 -0.117066 0 3.946325 0
180
+ C C146 1 0.32039416 0.62549161 0.02590395 1 -0.132325 0 -0.014295 0.041546 0 4.006829 0
181
+ C C147 1 0.39733745 0.60808400 0.99797639 1 -0.028818 0 -0.002905 0.048233 0 3.980087 0
182
+ C C148 1 0.41553285 0.65369197 0.96872576 1 0.011959 0 -0.095022 -0.17378 0 3.938091 0
183
+ C C149 1 0.36259952 0.71580977 0.96554374 1 -0.147104 0 -0.001332 0.102133 0 3.999488 0
184
+ C C150 1 0.74561440 0.23368331 0.99890712 1 0.008313 0 -0.024267 -0.103961 0 3.951294 0
185
+ C C151 1 0.74497790 0.27435550 0.96533415 1 0.031271 0 -0.089245 -0.12521 0 3.955221 0
186
+ C C152 1 0.68960887 0.33516758 0.96216706 1 -0.209752 0 -0.015332 0.040967 0 4.026457 0
187
+ C C153 1 0.63457393 0.35769764 0.99480398 1 0.079712 0 -0.008125 0.038173 0 4.001734 0
188
+ C C154 1 0.63647044 0.31809088 0.02847635 1 -0.061958 0 -0.095871 -0.170586 0 3.945005 0
189
+ C C155 1 0.68929206 0.25598836 0.03158133 1 -0.102668 0 -0.001176 0.105493 0 3.990794 0
190
+ C C156 1 0.35376314 0.90697692 0.23702772 1 0.011065 0 -0.008312 0.035257 0 3.982857 0
191
+ C C157 1 0.41215615 0.95116387 0.21494541 1 0.028377 0 -0.097282 -0.180193 0 3.955605 0
192
+ C C158 1 0.38632595 0.95808615 0.17314873 1 -0.12753 0 -0.00402 0.101706 0 4.007244 0
193
+ C C159 1 0.29451071 0.91853692 0.15246704 1 -0.011475 0 -0.022267 -0.09613 0 3.944701 0
194
+ C C160 1 0.24138207 0.87112032 0.17412332 1 -0.038069 0 -0.086245 -0.125977 0 3.948564 0
195
+ C C161 1 0.26956668 0.86378352 0.21563972 1 -0.134628 0 -0.015355 0.041775 0 4.020814 0
196
+ C C162 1 0.70380254 0.06490873 0.84674652 1 -0.001126 0 -0.025367 -0.099999 0 3.95925 0
197
+ C C163 1 0.66575880 0.01041960 0.82246860 1 -0.034688 0 -0.089543 -0.131987 0 3.963642 0
198
+ C C164 1 0.61441316 0.01676444 0.78255158 1 -0.13632 0 -0.017119 0.041015 0 4.027831 0
199
+ C C165 1 0.59771235 0.08042919 0.76636434 1 -0.010685 0 -0.00938 0.033745 0 4.000431 0
200
+ C C166 1 0.62892188 0.13473799 0.79113815 1 0.064889 0 -0.095775 -0.180155 0 3.953777 0
201
+ C C167 1 0.68287759 0.12883709 0.83121057 1 -0.149183 0 -0.005334 0.094161 0 4.020113 0
202
+ S S168 1 0.14807487 0.84978448 0.47336108 1 0.026398 0 -0.1009 -0.155768 0 2.405467 0
203
+ S S169 1 0.13052932 0.05124586 0.32944892 1 0.01553 0 -0.103713 -0.156481 0 2.371679 0
204
+ S S170 1 0.78584985 0.11709411 0.40570651 1 0.05902 0 -0.090947 -0.144453 0 2.394414 0
205
+ S S171 1 0.67299065 0.81256203 0.38366838 1 0.037376 0 -0.100789 -0.15179 0 2.368836 0
206
+ S S172 1 0.77603457 0.17989227 0.52947479 1 0.035858 0 -0.099422 -0.153584 0 2.400145 0
207
+ S S173 1 0.81648609 0.97035097 0.66975184 1 0.045773 0 -0.110181 -0.164914 0 2.422772 0
208
+ S S174 1 0.13116271 0.91102248 0.59452030 1 0.040052 0 -0.084973 -0.136551 0 2.399863 0
209
+ S S175 1 0.28468361 0.20972808 0.62039907 1 0.051492 0 -0.097853 -0.150688 0 2.370494 0
210
+ S S176 1 0.36756047 0.37764605 0.07780596 1 0.014175 0 -0.09983 -0.153939 0 2.412774 0
211
+ S S177 1 0.29212135 0.22281995 0.91102672 1 0.006406 0 -0.110287 -0.176566 0 2.376025 0
212
+ S S178 1 0.81594718 0.69487152 0.91577115 1 -0.004134 0 -0.110955 -0.17797 0 2.366404 0
213
+ S S179 1 0.63374682 0.62055867 0.07983939 1 0.067988 0 -0.082606 -0.136518 0 2.427077 0
214
+ S S180 1 0.28908857 0.57452277 0.06559699 1 0.018842 0 -0.096517 -0.154588 0 2.442209 0
215
+ S S181 1 0.41011920 0.76532702 0.92830418 1 -0.012185 0 -0.0988 -0.166433 0 2.384782 0
216
+ S S182 1 0.68896809 0.37750779 0.91650697 1 0.033081 0 -0.098463 -0.149416 0 2.407114 0
217
+ S S183 1 0.67872939 0.21605107 0.07702146 1 -0.012415 0 -0.113483 -0.180308 0 2.382724 0
218
+ S S184 1 0.47549213 0.01489357 0.15214659 1 -0.040314 0 -0.124535 -0.203861 0 2.374691 0
219
+ S S185 1 0.19571225 0.79983064 0.23722838 1 0.001003 0 -0.097697 -0.154444 0 2.387538 0
220
+ S S186 1 0.58388843 0.94371623 0.75410958 1 0.026591 0 -0.096736 -0.148917 0 2.403155 0
221
+ S S187 1 0.71389378 0.20306130 0.85762633 1 -0.003199 0 -0.102972 -0.172525 0 2.427789 0
222
+ O O188 1 0.09223888 0.09236266 0.90113299 1 -1.248538 0 -0.574132 -0.769523 0 2.094933 0
223
+ O O189 1 0.86992744 0.16111353 0.96893392 1 -1.177836 0 -0.347386 -0.587595 0 2.318735 0
224
+ O O190 1 0.85302409 0.09000570 0.90188346 1 -1.197459 0 -0.359813 -0.618662 0 2.356029 0
225
+ O O191 1 0.23596381 0.13972259 0.02410302 1 -1.196263 0 -0.341299 -0.616712 0 2.322009 0
226
+ O O192 1 0.75035355 0.99495587 0.90238055 1 -1.16666 0 -0.311943 -0.547503 0 2.328679 0
227
+ O O193 1 0.11250854 0.16523758 0.96745696 1 -1.177749 0 -0.334425 -0.569401 0 2.31579 0
228
+ O O194 1 0.79617219 0.12677403 0.02405351 1 -1.174326 0 -0.328235 -0.555194 0 2.383595 0
229
+ O O195 1 0.87415678 0.02150243 0.97862719 1 -1.213026 0 -0.752471 -1.053782 0 2.151692 0
230
+ O O196 1 0.01783355 0.09463723 0.02217784 1 -1.238285 0 -0.6612 -0.980039 0 2.38035 0
231
+ O O197 1 0.98437140 0.98165296 0.92280095 1 -1.259991 0 -0.654422 -0.963695 0 2.318579 0
232
+ O O198 1 0.13343320 0.02844575 0.97747879 1 -1.212327 0 -0.753801 -1.046881 0 2.137551 0
233
+ O O199 1 0.36256359 0.03010581 0.03022484 1 -1.25467 0 -0.642636 -0.903454 0 1.933936 0
234
+ O O200 1 0.67524468 0.01441725 0.01975933 1 -1.244036 0 -0.586039 -0.770972 0 2.06566 0
235
+ O O201 1 0.03800622 0.98275095 0.05150296 1 -1.216348 0 -0.747116 -1.045323 0 2.114108 0
236
+ O O202 1 0.85539943 0.92365725 0.02143275 1 -1.246453 0 -0.655246 -0.970901 0 2.350141 0
237
+ O O203 1 0.01158065 0.89921508 0.97790275 1 -1.21716 0 -0.756954 -1.076126 0 2.186663 0
238
+ O O204 1 0.20502124 0.93247407 0.01933490 1 -1.240925 0 -0.655683 -0.96599 0 2.328007 0
239
+ O O205 1 0.66657084 0.93027802 0.96100501 1 -1.241459 0 -0.651222 -0.908584 0 1.945705 0
240
+ O O206 1 0.81109877 0.82206412 0.96852796 1 -1.190206 0 -0.323876 -0.587681 0 2.375706 0
241
+ O O207 1 0.92425404 0.79777198 0.02765222 1 -1.190602 0 -0.3468 -0.599107 0 2.292261 0
242
+ O O208 1 0.20685271 0.98540445 0.90198591 1 -1.273246 0 -0.636569 -0.91152 0 1.928021 0
243
+ O O209 1 0.15570109 0.80419935 0.02160757 1 -1.175879 0 -0.331602 -0.567539 0 2.31834 0
244
+ O O210 1 0.86272736 0.87591523 0.89934248 1 -1.256615 0 -0.637871 -0.910027 0 1.987409 0
245
+ O O211 1 0.08040332 0.86882024 0.89943515 1 -1.227964 0 -0.595625 -0.809272 0 2.049956 0
246
+ O O212 1 0.34810095 0.95753239 0.96721234 1 -1.261547 0 -0.597813 -0.79099 0 2.064929 0
247
+ O O213 1 0.22319422 0.83641577 0.96483022 1 -1.189385 0 -0.342007 -0.597668 0 2.38203 0
248
+ O O214 1 0.94732837 0.87559318 0.09454470 1 -1.256388 0 -0.585032 -0.774258 0 2.056819 0
249
+ O O215 1 0.15828269 0.09657983 0.09345428 1 -1.266288 0 -0.598847 -0.801515 0 2.0572 0
250
+ O O216 1 0.17826982 0.88128946 0.09187247 1 -1.185965 0 -0.346366 -0.586212 0 2.293425 0
251
+ O O217 1 0.26472422 0.98104724 0.09283576 1 -1.179776 0 -0.332527 -0.56453 0 2.404314 0
252
+ O O218 1 0.94256698 0.09096805 0.09213623 1 -1.227584 0 -0.630506 -0.890169 0 1.996118 0
253
+ O O219 1 0.81255863 0.97548714 0.08854151 1 -1.271574 0 -0.639468 -0.941501 0 1.966585 0
qmof_database/relaxed_structures/qmof-22ff445.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH20C26S2(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.01246676
5
+ _cell_length_b 11.10273848
6
+ _cell_length_c 11.69106285
7
+ _cell_angle_alpha 62.94134128
8
+ _cell_angle_beta 79.16939894
9
+ _cell_angle_gamma 77.39341774
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH20C26S2(NO2)2
12
+ _chemical_formula_sum 'Co2 H40 C52 S4 N4 O8'
13
+ _cell_volume 1235.81825087
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
+ Co Co0 1 0.80888714 0.21878455 0.33831924 1 0.892884 -2.867042 2.013169 -2.548 0.845413 -2.842459 2.434594 -2.612 0.936571 -2.881499 2.350133 -2.694 0.660186 0.777653 -2.808958 2.496227 -2.538
45
+ Co Co1 1 0.19111763 0.78121773 0.66167483 1 0.892963 -2.867047 2.01305 -2.548 0.845463 -2.842459 2.43453 -2.612 0.936683 -2.881506 2.350004 -2.695 0.660171 0.777688 -2.808963 2.496192 -2.538
46
+ H H2 1 0.75040319 0.42984591 0.43157577 1 0.078751 -0.000594 0.963846 -0.002 0.083539 -0.000558 1.035763 -0.001 0.086271 -0.000388 1.03286 -0.001 0.114122 0.081494 -0.000694 1.038232 -0.001
47
+ H H3 1 0.24959797 0.57014823 0.56842753 1 0.07873 -0.000592 0.963765 -0.002 0.083511 -0.000558 1.035707 -0.001 0.086246 -0.000388 1.032797 -0.001 0.114109 0.081461 -0.000694 1.038185 -0.001
48
+ H H4 1 0.59210242 0.63252102 0.41382380 1 0.11769 -0.00015 0.924469 0.0 0.133253 -0.000305 0.971477 0.0 0.136594 -0.000204 0.970885 0.0 0.112741 0.130929 -0.000415 0.971946 0.0
49
+ H H5 1 0.40790082 0.36747102 0.58618518 1 0.117767 -0.000151 0.924374 0.0 0.133303 -0.000305 0.971408 0.0 0.136644 -0.000203 0.970815 0.0 0.112755 0.130978 -0.000415 0.971879 0.0
50
+ H H6 1 0.41640132 0.55728450 0.15449509 1 0.107151 -0.000111 0.985998 0.0 0.117107 -0.000261 1.047055 0.0 0.119926 -0.000189 1.047208 0.0 0.103884 0.114768 -0.000369 1.047671 0.0
51
+ H H7 1 0.58360382 0.44272184 0.84550318 1 0.107212 -0.000112 0.986022 0.0 0.117168 -0.000261 1.047055 0.0 0.119989 -0.000189 1.047208 0.0 0.103895 0.114827 -0.000369 1.047675 0.0
52
+ H H8 1 0.58072022 0.35729239 0.18632195 1 0.090545 -0.000367 0.953981 -0.002 0.097677 -0.000191 1.019137 -0.001 0.101071 -9.1e-05 1.015087 -0.001 0.116352 0.095054 -0.000319 1.022424 -0.001
53
+ H H9 1 0.41928308 0.64271398 0.81367491 1 0.090582 -0.000368 0.953918 -0.002 0.097642 -0.000191 1.019143 -0.001 0.101031 -9.1e-05 1.015095 -0.001 0.116357 0.095019 -0.000319 1.022431 -0.001
54
+ H H10 1 0.22422425 0.88127302 0.13832498 1 0.113753 7.1e-05 0.924335 0.0 0.132081 6.8e-05 0.981545 0.0 0.132743 4.6e-05 0.982903 0.0 0.107336 0.131282 4.9e-05 0.981193 0.0
55
+ H H11 1 0.77578211 0.11872413 0.86167187 1 0.1137 6.9e-05 0.924281 0.0 0.132014 6.8e-05 0.981535 0.0 0.132671 4.5e-05 0.982907 0.0 0.107284 0.131217 4.9e-05 0.981186 0.0
56
+ H H12 1 0.34274788 0.79855817 0.06326437 1 0.100968 5e-05 0.948719 0.0 0.113548 -1e-05 1.015636 0.0 0.114854 -5e-06 1.015407 0.0 0.100111 0.112722 7.7e-05 1.015549 0.0
57
+ H H13 1 0.65725844 0.20143896 0.93673678 1 0.100945 4.9e-05 0.948711 0.0 0.113544 -1.1e-05 1.015638 0.0 0.114852 -6e-06 1.01541 0.0 0.100115 0.112718 7.7e-05 1.015554 0.0
58
+ H H14 1 0.15579599 0.63293894 0.38811659 1 0.091016 7.3e-05 0.97327 0.0 0.099115 3.2e-05 1.04061 0.0 0.102546 3.9e-05 1.038677 0.0 0.094814 0.096686 3.5e-05 1.042264 0.0
59
+ H H15 1 0.84420387 0.36706543 0.61188085 1 0.090986 6.6e-05 0.973278 0.0 0.099123 3.1e-05 1.040581 0.0 0.102554 3.9e-05 1.038647 0.0 0.094809 0.096693 3.5e-05 1.042231 0.0
60
+ H H16 1 0.03045523 0.44955578 0.43632681 1 0.095801 -0.000158 0.962206 0.0 0.106858 -0.000152 1.022442 0.0 0.110109 -9.1e-05 1.020047 0.0 0.102301 0.104448 -0.00022 1.024191 0.0
61
+ H H17 1 0.96954870 0.55044546 0.56367555 1 0.095849 -0.000161 0.962171 0.0 0.106832 -0.000152 1.022478 0.0 0.110082 -9.1e-05 1.020086 0.0 0.102308 0.104425 -0.00022 1.024226 0.0
62
+ H H18 1 0.09604486 0.52215018 0.03745358 1 0.111339 -0.000192 0.980826 0.0 0.117675 -0.000182 1.049735 0.0 0.121941 -0.000104 1.045901 0.0 0.10482 0.114575 -0.000276 1.052374 0.0
63
+ H H19 1 0.90395733 0.47784291 0.96255342 1 0.111344 -0.000194 0.98074 0.0 0.117666 -0.000182 1.049676 0.0 0.121945 -0.000104 1.045806 0.0 0.104802 0.114569 -0.000276 1.052312 0.0
64
+ H H20 1 0.23394483 0.68954406 0.99287579 1 0.10068 0.000272 0.954422 0.0 0.111217 0.000253 1.01562 0.0 0.113802 0.000221 1.014971 0.0 0.101973 0.109272 0.000271 1.016291 0.0
65
+ H H21 1 0.76605423 0.31045216 0.00712441 1 0.100679 0.000271 0.954442 0.0 0.111241 0.000253 1.015606 0.0 0.113825 0.000221 1.014958 0.0 0.101967 0.109282 0.000271 1.016298 0.0
66
+ H H22 1 0.58232038 0.08211637 0.47442425 1 0.084452 -0.000305 0.948473 -0.001 0.093757 -0.000311 1.010148 -0.001 0.095713 -0.00019 1.008241 -0.001 0.11722 0.092275 -0.000412 1.011617 -0.001
67
+ H H23 1 0.41767925 0.91789721 0.52556586 1 0.084387 -0.000302 0.948494 -0.001 0.093788 -0.000311 1.01006 -0.001 0.09569 -0.000191 1.008219 -0.001 0.117189 0.092316 -0.000413 1.011513 -0.001
68
+ H H24 1 0.52275019 0.89719368 0.68892920 1 0.123567 -0.000276 0.975166 0.0 0.13179 -0.000309 1.038043 0.0 0.136378 -0.000189 1.035115 0.0 0.104451 0.128346 -0.000432 1.040269 0.0
69
+ H H25 1 0.47724481 0.10281996 0.31106167 1 0.123629 -0.000275 0.975144 0.0 0.131807 -0.000309 1.038057 0.0 0.136391 -0.000189 1.035134 0.0 0.10446 0.128366 -0.000432 1.040268 0.0
70
+ H H26 1 0.88540714 0.88197138 0.79649479 1 0.125002 -7.9e-05 0.963078 0.0 0.133679 -0.000108 1.025662 0.0 0.137775 -3.3e-05 1.023893 0.0 0.11023 0.130294 -0.000201 1.027797 0.0
71
+ H H27 1 0.11458344 0.11803310 0.20350588 1 0.125045 -7.7e-05 0.963021 0.0 0.133716 -0.000108 1.025602 0.0 0.137814 -3.2e-05 1.023827 0.0 0.110232 0.130329 -0.000201 1.027742 0.0
72
+ H H28 1 0.92520742 0.06719723 0.58168864 1 0.096075 -0.000333 0.927839 -0.002 0.104693 -0.000424 0.989218 -0.001 0.107992 -0.000262 0.985519 -0.001 0.122674 0.102043 -0.000583 0.992336 -0.002
73
+ H H29 1 0.07479150 0.93280714 0.41831067 1 0.096104 -0.000335 0.927909 -0.002 0.104732 -0.000424 0.989258 -0.001 0.10803 -0.000262 0.985561 -0.001 0.122694 0.102083 -0.000583 0.992379 -0.002
74
+ H H30 1 0.76692018 0.60421299 0.08650770 1 0.121984 0.00029 0.925911 0.0 0.139408 0.000218 0.981672 0.0 0.140051 0.000184 0.982911 0.0 0.108334 0.138672 0.000242 0.981127 0.0
75
+ H H31 1 0.23307274 0.39578844 0.91348276 1 0.121972 0.000285 0.925953 0.0 0.139397 0.000218 0.981733 0.0 0.140041 0.000184 0.982968 0.0 0.108324 0.138657 0.000242 0.981189 0.0
76
+ H H32 1 0.87071048 0.68721543 0.95276878 1 0.11753 -6.5e-05 0.944658 0.0 0.131873 -9.3e-05 1.007288 0.0 0.133924 -4.8e-05 1.006066 0.0 0.107848 0.130209 -0.000158 1.008244 0.0
77
+ H H33 1 0.12928294 0.31278905 0.04722372 1 0.117544 -5.9e-05 0.944646 0.0 0.131915 -9.3e-05 1.007268 0.0 0.133963 -4.8e-05 1.006054 0.0 0.107877 0.130262 -0.000158 1.008211 0.0
78
+ H H34 1 0.97880015 0.78326792 0.04119749 1 0.098537 5.3e-05 0.980379 0.0 0.110045 7e-06 1.040453 0.0 0.112249 1.5e-05 1.041323 0.0 0.099122 0.108329 -9e-06 1.040089 0.0
79
+ H H35 1 0.02119426 0.21672119 0.95880912 1 0.098525 5e-05 0.980236 0.0 0.110042 7e-06 1.040323 0.0 0.112254 1.5e-05 1.041183 0.0 0.099133 0.108318 -8e-06 1.039975 0.0
80
+ H H36 1 0.98064493 0.93604808 0.14401569 1 0.09698 -0.000229 0.953435 0.0 0.106602 -0.000176 1.016184 0.0 0.109752 -0.0001 1.01445 0.0 0.101489 0.104144 -0.000279 1.017778 0.0
81
+ H H37 1 0.01935371 0.06393689 0.85599196 1 0.096956 -0.000228 0.953408 0.0 0.106549 -0.000176 1.016183 0.0 0.109704 -0.0001 1.014453 0.0 0.101476 0.104091 -0.000279 1.017776 0.0
82
+ H H38 1 0.57888724 0.01381476 0.17706201 1 0.086614 -0.000185 0.987611 0.0 0.090798 -0.000157 1.063318 0.0 0.093847 -9.9e-05 1.061347 0.0 0.093618 0.088671 -0.000215 1.064533 0.0
83
+ H H39 1 0.42111102 0.98618759 0.82293828 1 0.086629 -0.000185 0.987625 0.0 0.090824 -0.000157 1.063313 0.0 0.093869 -9.9e-05 1.061349 0.0 0.093627 0.088695 -0.000215 1.064528 0.0
84
+ H H40 1 0.57658800 0.86128849 0.07573373 1 0.077087 0.000124 1.002683 0.0 0.081277 3.6e-05 1.077224 0.0 0.08419 2e-05 1.076773 0.0 0.084891 0.079082 3.5e-05 1.078137 0.0
85
+ H H41 1 0.42340761 0.13871287 0.92426743 1 0.07705 0.000117 1.002622 0.0 0.081248 3.5e-05 1.077159 0.0 0.08416 2e-05 1.076708 0.0 0.084875 0.079051 3.5e-05 1.078074 0.0
86
+ C C42 1 0.67400768 0.46165329 0.37195608 1 0.119922 0.020577 3.717559 0.014 0.090086 0.00544 3.978695 0.003 0.100304 0.004536 3.995553 0.003 0.0373 0.08185 0.006588 3.969067 0.004
87
+ C C43 1 0.32599413 0.53834287 0.62804881 1 0.12004 0.020582 3.7176 0.014 0.090191 0.005439 3.97873 0.003 0.100409 0.004537 3.995595 0.003 0.037294 0.081972 0.006586 3.969073 0.004
88
+ C C44 1 0.58530916 0.57467458 0.36151689 1 -0.166153 -0.009254 3.737148 -0.013 -0.182236 -0.00256 3.986152 -0.004 -0.190441 -0.002203 4.004343 -0.003 -0.090468 -0.176752 -0.002833 3.974569 -0.005
89
+ C C45 1 0.41468985 0.42532160 0.63849018 1 -0.166364 -0.009261 3.73702 -0.013 -0.182432 -0.00256 3.986057 -0.004 -0.19064 -0.002204 4.004249 -0.003 -0.090524 -0.176949 -0.002833 3.97448 -0.005
90
+ C C46 1 0.48829826 0.61389312 0.28255855 1 0.083277 0.022927 3.795122 0.016 0.096344 0.008333 4.054899 0.005 0.106426 0.005894 4.072657 0.004 0.006019 0.088643 0.011701 4.043603 0.008
91
+ C C47 1 0.51170233 0.38610508 0.71744910 1 0.083428 0.022942 3.794864 0.016 0.096497 0.008331 4.054604 0.005 0.10658 0.005893 4.072361 0.004 0.006042 0.088794 0.0117 4.043309 0.008
92
+ C C48 1 0.48810752 0.53487956 0.21672251 1 -0.180292 -0.009331 3.740346 -0.013 -0.19645 -0.002882 3.984819 -0.005 -0.204412 -0.002484 4.00275 -0.004 -0.097347 -0.191501 -0.003158 3.974329 -0.005
93
+ C C49 1 0.51189547 0.46512169 0.78328086 1 -0.180458 -0.009338 3.74053 -0.013 -0.196599 -0.002882 3.984935 -0.005 -0.204563 -0.002484 4.002861 -0.004 -0.097353 -0.191649 -0.003157 3.974446 -0.005
94
+ C C50 1 0.58012422 0.42216402 0.23379317 1 0.131633 0.022513 3.700653 0.015 0.10449 0.006243 3.953721 0.003 0.115738 0.005171 3.968054 0.003 0.042141 0.095882 0.008168 3.945495 0.004
95
+ C C51 1 0.41987958 0.57783824 0.76620792 1 0.131614 0.022538 3.700732 0.015 0.10454 0.006243 3.953731 0.003 0.115794 0.00517 3.968064 0.003 0.042113 0.095933 0.008168 3.945506 0.004
96
+ C C52 1 0.28267152 0.78201376 0.15387894 1 -0.196865 8.4e-05 3.682146 0.0 -0.235462 9.5e-05 3.932158 0.0 -0.234857 5.3e-05 3.942209 0.0 -0.140335 -0.236104 0.000116 3.925895 0.0
97
+ C C53 1 0.71733308 0.21798238 0.84612292 1 -0.196743 8.9e-05 3.681939 0.0 -0.235387 9.5e-05 3.932041 0.0 -0.234787 5.3e-05 3.942097 0.0 -0.140284 -0.236034 0.000116 3.925789 0.0
98
+ C C54 1 0.20404049 0.67275990 0.18761162 1 0.102643 0.00206 3.76359 0.001 0.122849 0.000541 3.998263 0.0 0.124477 0.000469 4.022729 0.0 -0.012262 0.122535 0.000746 3.981235 0.001
99
+ C C55 1 0.79596083 0.32724037 0.81238647 1 0.102605 0.002065 3.763572 0.001 0.122802 0.000536 3.998313 0.0 0.12443 0.000456 4.022781 0.0 -0.012316 0.122491 0.000746 3.981282 0.001
100
+ C C56 1 0.14523086 0.60566032 0.31221782 1 -0.133438 -0.000625 3.752474 -0.001 -0.151354 -9.5e-05 3.997295 0.0 -0.156876 -0.000106 4.019879 0.0 -0.097281 -0.148049 -0.000135 3.982177 0.0
101
+ C C57 1 0.85477016 0.39434198 0.68778373 1 -0.13344 -0.000621 3.752663 -0.001 -0.151372 -9.5e-05 3.997458 0.0 -0.156894 -0.000104 4.020041 0.0 -0.097243 -0.148065 -0.000135 3.982337 0.0
102
+ C C58 1 0.07418748 0.50463414 0.33920825 1 -0.058644 0.00126 3.741086 0.001 -0.079623 -0.00024 3.980126 0.0 -0.07801 -7.1e-05 3.999906 0.0 -0.083159 -0.080285 -0.000199 3.96684 0.0
103
+ C C59 1 0.92581619 0.49536201 0.66079377 1 -0.058767 0.001268 3.741088 0.001 -0.079668 -0.000236 3.98017 0.0 -0.078056 -6.5e-05 3.99995 0.0 -0.083278 -0.080333 -0.000199 3.966887 0.0
104
+ C C60 1 0.05632118 0.47306931 0.24088198 1 -0.067132 -0.002447 3.776308 -0.003 -0.042806 -0.000968 4.00462 -0.001 -0.051272 -0.000593 4.026893 -0.001 -0.02189 -0.037813 -0.001347 3.990612 -0.002
105
+ C C61 1 0.94368367 0.52692476 0.75912329 1 -0.066971 -0.002446 3.776088 -0.003 -0.04272 -0.000972 4.004478 -0.001 -0.051186 -0.000599 4.026754 -0.001 -0.021847 -0.037727 -0.001347 3.990471 -0.002
106
+ C C62 1 0.11319874 0.54151818 0.11584186 1 -0.063189 0.00192 3.738091 0.001 -0.092564 0.000131 3.994893 0.0 -0.090476 0.000183 4.012564 0.0 -0.084128 -0.093702 -0.000143 3.983079 0.0
107
+ C C63 1 0.88680626 0.45847489 0.88416126 1 -0.06326 0.001926 3.738154 0.001 -0.092592 0.000133 3.994968 0.0 -0.090501 0.000187 4.012646 0.0 -0.084096 -0.093726 -0.000143 3.983146 0.0
108
+ C C64 1 0.18853792 0.63829452 0.09036468 1 -0.132013 -0.0008 3.727422 -0.001 -0.149574 -0.000168 3.977803 0.0 -0.154214 -0.000121 3.997966 0.0 -0.094072 -0.146202 -0.000183 3.964112 0.0
109
+ C C65 1 0.81146680 0.36170058 0.90963932 1 -0.131995 -0.000803 3.727531 -0.001 -0.149568 -0.000166 3.977898 0.0 -0.154209 -0.000118 3.998067 0.0 -0.094035 -0.146186 -0.000183 3.964215 0.0
110
+ C C66 1 0.97232700 0.37332312 0.26675679 1 0.61259 0.012311 3.912472 0.01 0.569192 0.003534 4.208509 0.004 0.604823 0.003556 4.206636 0.003 0.193557 0.544115 0.003244 4.208582 0.004
111
+ C C67 1 0.02767864 0.62667197 0.73324877 1 0.612588 0.012308 3.912572 0.01 0.569196 0.003533 4.208641 0.004 0.604823 0.003555 4.206774 0.003 0.193597 0.544122 0.003242 4.208712 0.004
112
+ C C68 1 0.64581047 0.03381961 0.54949750 1 0.13109 0.015186 3.726238 0.01 0.10296 0.00258 3.982102 0.001 0.113187 0.001985 3.999364 0.001 0.038624 0.09578 0.003044 3.970675 0.002
113
+ C C69 1 0.35418889 0.96618886 0.45049569 1 0.131198 0.015195 3.72604 0.01 0.103006 0.002581 3.981889 0.001 0.11327 0.00199 3.999169 0.001 0.03872 0.095823 0.003045 3.970452 0.002
114
+ C C70 1 0.61404065 0.93033348 0.66819568 1 -0.190485 -0.006848 3.735555 -0.01 -0.204852 -0.001752 3.980198 -0.003 -0.213686 -0.001185 3.997544 -0.002 -0.098213 -0.198941 -0.002265 3.969018 -0.003
115
+ C C71 1 0.38595739 0.06967809 0.33179470 1 -0.190654 -0.006859 3.735562 -0.01 -0.204935 -0.001753 3.980185 -0.003 -0.213762 -0.001187 3.997513 -0.002 -0.098284 -0.199025 -0.002265 3.969008 -0.003
116
+ C C72 1 0.69968544 0.87076038 0.76204420 1 0.091149 0.012848 3.793444 0.009 0.105794 0.001791 4.048239 0.001 0.115637 0.000368 4.066623 0.0 0.007215 0.098312 0.003674 4.03653 0.002
117
+ C C73 1 0.30030689 0.12925226 0.23795098 1 0.091004 0.012868 3.793505 0.009 0.1056 0.001791 4.048343 0.001 0.11544 0.000368 4.066731 0.0 0.007169 0.098122 0.003675 4.036629 0.002
118
+ C C74 1 0.81349741 0.92187694 0.73059407 1 -0.168505 -0.006541 3.699456 -0.01 -0.187049 -0.001596 3.947963 -0.003 -0.195002 -0.000996 3.965184 -0.002 -0.091907 -0.182162 -0.002132 3.93847 -0.004
119
+ C C75 1 0.18649767 0.07813566 0.26940322 1 -0.16846 -0.006553 3.699397 -0.01 -0.186964 -0.001597 3.947878 -0.003 -0.194918 -0.000996 3.965102 -0.002 -0.091897 -0.182077 -0.002133 3.938387 -0.004
120
+ C C76 1 0.83742009 0.02592117 0.60867200 1 0.140685 0.013131 3.684143 0.009 0.111828 -2.8e-05 3.944489 0.0 0.12297 -0.00058 3.958838 -0.001 0.047387 0.103569 0.001261 3.935937 0.0
121
+ C C77 1 0.16257567 0.97408632 0.39132480 1 0.140586 0.01316 3.683973 0.009 0.111732 -2.7e-05 3.944347 0.0 0.122874 -0.00058 3.958704 -0.001 0.047359 0.103473 0.001262 3.935797 0.0
122
+ C C78 1 0.77972899 0.70419141 0.00530594 1 -0.200054 4.1e-05 3.655694 0.0 -0.238513 -4.7e-05 3.905756 0.0 -0.23778 -2.9e-05 3.91495 0.0 -0.141346 -0.238869 -4.6e-05 3.89944 0.0
123
+ C C79 1 0.22026377 0.29581103 0.99468839 1 -0.200091 4.1e-05 3.655822 0.0 -0.238709 -4.8e-05 3.906065 0.0 -0.237975 -2.9e-05 3.915261 0.0 -0.141394 -0.239058 -4.6e-05 3.899716 0.0
124
+ C C80 1 0.77755323 0.80852153 0.05500361 1 0.108298 0.003416 3.748606 0.002 0.128012 0.001068 3.984687 0.001 0.129546 0.000728 4.009147 0.0 -0.011404 0.127231 0.001838 3.967636 0.001
125
+ C C81 1 0.22244120 0.19147474 0.94499736 1 0.108321 0.003375 3.74881 0.002 0.128186 0.001065 3.984732 0.001 0.129722 0.000718 4.00919 0.0 -0.0114 0.127399 0.001837 3.967683 0.001
126
+ C C82 1 0.89104268 0.83288820 0.07209007 1 -0.126235 -0.001055 3.728516 -0.002 -0.145973 -0.000179 3.975986 0.0 -0.150926 -0.00016 3.99831 0.0 -0.094332 -0.142731 -0.000215 3.961121 -0.001
127
+ C C83 1 0.10895240 0.16710295 0.92791555 1 -0.126239 -0.001034 3.728345 -0.002 -0.146045 -0.000178 3.975813 0.0 -0.151002 -0.000156 3.998133 0.0 -0.094329 -0.142799 -0.000215 3.960956 -0.001
128
+ C C84 1 0.89248014 0.91806466 0.12973938 1 -0.056986 0.002857 3.73636 0.002 -0.078676 0.000482 3.981034 0.0 -0.07684 0.00035 4.000253 0.0 -0.082872 -0.079723 0.000646 3.968641 0.0
129
+ C C85 1 0.10751530 0.08192340 0.87027092 1 -0.05695 0.002813 3.736067 0.002 -0.078576 0.000483 3.980734 0.0 -0.076754 0.000352 3.999962 0.0 -0.082853 -0.079603 0.000645 3.968351 0.0
130
+ C C86 1 0.78010076 0.98280844 0.16934538 1 -0.07664 -0.002293 3.78721 -0.003 -0.051524 -0.000836 4.011195 -0.001 -0.060375 -0.000506 4.033455 0.0 -0.025156 -0.046658 -0.00109 3.997389 -0.001
131
+ C C87 1 0.21989812 0.01718163 0.83066348 1 -0.076582 -0.002272 3.787008 -0.003 -0.051511 -0.000837 4.01103 -0.001 -0.06035 -0.000511 4.033277 0.0 -0.025144 -0.0467 -0.001091 3.997296 -0.001
132
+ C C88 1 0.66649182 0.96189136 0.14857090 1 -0.06939 0.002466 3.76195 0.002 -0.091441 0.000195 4.009653 0.0 -0.090165 0.000155 4.029583 0.0 -0.090006 -0.091773 0.000607 3.995788 0.0
133
+ C C89 1 0.33350630 0.03810485 0.85143203 1 -0.069436 0.002426 3.761747 0.002 -0.091483 0.000196 4.009458 0.0 -0.090208 0.000159 4.029381 0.0 -0.090029 -0.091798 0.000607 3.995606 0.0
134
+ C C90 1 0.66543966 0.87613621 0.09173937 1 -0.139388 -0.001241 3.779843 -0.002 -0.159096 -0.000332 4.030018 -0.001 -0.16477 -0.000259 4.053356 0.0 -0.103162 -0.15501 -0.000345 4.014033 -0.001
135
+ C C91 1 0.33455595 0.12386515 0.90826179 1 -0.139377 -0.001214 3.779728 -0.002 -0.15911 -0.000331 4.029851 -0.001 -0.164784 -0.000257 4.053188 0.0 -0.103143 -0.15502 -0.000345 4.01386 -0.001
136
+ C C92 1 0.78021408 0.07497406 0.22985851 1 0.615151 0.012737 3.916391 0.01 0.573023 0.003787 4.21124 0.003 0.610132 0.002992 4.207538 0.002 0.194746 0.546627 0.005184 4.212069 0.005
137
+ C C93 1 0.21978564 0.92502418 0.77014157 1 0.615171 0.012731 3.916317 0.01 0.573073 0.003787 4.21113 0.003 0.610181 0.002995 4.207427 0.002 0.194748 0.546693 0.005183 4.211963 0.005
138
+ S S94 1 0.37871813 0.75554881 0.27551445 1 0.044174 0.005672 2.432292 0.002 0.047738 0.003079 2.765774 0.001 0.040054 0.002162 2.770943 0.001 0.048898 0.05234 0.004693 2.764033 0.002
139
+ S S95 1 0.62128329 0.24445042 0.72448834 1 0.044161 0.005672 2.432186 0.002 0.047743 0.00308 2.765681 0.001 0.040063 0.002162 2.770849 0.001 0.048919 0.052348 0.004692 2.763939 0.002
140
+ S S96 1 0.65581189 0.73772512 0.90787841 1 0.025633 0.000697 2.397048 -0.001 0.029878 -0.000574 2.72018 -0.001 0.021953 -0.000389 2.723618 -0.001 0.03357 0.036014 -0.000699 2.717985 -0.001
141
+ S S97 1 0.34418047 0.26228754 0.09211247 1 0.025762 0.000698 2.396915 -0.001 0.030053 -0.000575 2.7201 -0.001 0.02213 -0.000389 2.723538 -0.001 0.03362 0.036181 -0.000699 2.717899 -0.001
142
+ N N98 1 0.67256110 0.38445784 0.30996219 1 -0.32842 -0.043645 3.336997 -0.071 -0.280021 -0.030854 3.630641 -0.044 -0.307646 -0.02475 3.646266 -0.035 -0.34434 -0.260307 -0.036281 3.620979 -0.052
143
+ N N99 1 0.32744285 0.61554341 0.69003674 1 -0.328444 -0.043654 3.337042 -0.071 -0.280008 -0.030853 3.630626 -0.044 -0.307646 -0.024749 3.646255 -0.035 -0.344271 -0.260297 -0.03628 3.620972 -0.052
144
+ N N100 1 0.75636085 0.08119146 0.51800724 1 -0.340743 -0.042365 3.369376 -0.07 -0.296315 -0.029165 3.668589 -0.042 -0.324641 -0.023724 3.683841 -0.034 -0.349176 -0.276459 -0.03375 3.658868 -0.048
145
+ N N101 1 0.24363823 0.91881906 0.48198598 1 -0.340664 -0.042374 3.369108 -0.07 -0.296305 -0.029166 3.668445 -0.042 -0.324639 -0.023725 3.68368 -0.034 -0.349177 -0.276447 -0.033751 3.658733 -0.048
146
+ O O102 1 0.93893012 0.29207218 0.38478150 1 -0.617281 -0.052795 1.983912 -0.089 -0.584071 -0.03844 2.244441 -0.061 -0.625155 -0.028634 2.236747 -0.047 -0.328574 -0.552003 -0.047917 2.247234 -0.075
147
+ O O103 1 0.06107593 0.70791984 0.61522273 1 -0.617318 -0.052798 1.983902 -0.089 -0.584083 -0.038442 2.244424 -0.061 -0.625177 -0.028637 2.23673 -0.047 -0.32863 -0.552021 -0.047918 2.247229 -0.075
148
+ O O104 1 0.92989712 0.37128990 0.17408526 1 -0.598495 -0.025968 1.961194 -0.049 -0.560937 -0.021977 2.207817 -0.04 -0.594448 -0.016134 2.201483 -0.031 -0.305961 -0.535284 -0.028193 2.210784 -0.049
149
+ O O105 1 0.07010483 0.62870524 0.82591920 1 -0.598522 -0.025961 1.961366 -0.049 -0.560987 -0.021974 2.208051 -0.04 -0.594502 -0.01613 2.20172 -0.031 -0.305964 -0.535322 -0.028189 2.21099 -0.049
150
+ O O106 1 0.88416135 0.08902771 0.25417818 1 -0.593052 -0.051778 1.995203 -0.086 -0.560255 -0.036783 2.257397 -0.058 -0.601995 -0.026235 2.250135 -0.041 -0.316579 -0.526172 -0.048029 2.259473 -0.074
151
+ O O107 1 0.11583916 0.91097154 0.74582219 1 -0.593075 -0.051774 1.995178 -0.086 -0.560261 -0.036781 2.257344 -0.058 -0.602012 -0.026233 2.25008 -0.041 -0.316554 -0.526176 -0.048026 2.259411 -0.074
152
+ O O108 1 0.67797184 0.14138971 0.25667477 1 -0.631255 -0.026563 1.984172 -0.049 -0.594796 -0.022737 2.236107 -0.041 -0.62955 -0.016472 2.227898 -0.031 -0.313995 -0.567342 -0.029718 2.239604 -0.051
153
+ O O109 1 0.32203057 0.85861669 0.74331795 1 -0.63126 -0.026561 1.984053 -0.049 -0.594842 -0.022737 2.236041 -0.041 -0.629599 -0.016473 2.227822 -0.031 -0.314008 -0.567387 -0.029718 2.239536 -0.051
qmof_database/relaxed_structures/qmof-275c155.cif ADDED
@@ -0,0 +1,433 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoBH48C45N3Cl2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.62582696
5
+ _cell_length_b 17.62682224
6
+ _cell_length_c 18.73708319
7
+ _cell_angle_alpha 61.94067986
8
+ _cell_angle_beta 61.94125770
9
+ _cell_angle_gamma 60.00296326
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoBH48C45N3Cl2
12
+ _chemical_formula_sum 'Co4 B4 H192 C180 N12 Cl8'
13
+ _cell_volume 4233.09048163
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 0.88223119 0.09643048 0.51067000 1 1.109026 2.490503 0.601074 0.663431 2.757714 2.755289 2.442
35
+ Co Co1 1 0.51072376 0.88216222 0.51071328 1 1.108205 2.490477 0.601221 0.663865 2.757712 2.755002 2.442
36
+ Co Co2 1 0.09642131 0.51066239 0.51066244 1 1.11018 2.490516 0.601087 0.663427 2.757868 2.755221 2.443
37
+ Co Co3 1 0.99435815 0.99427504 0.01711081 1 1.100401 2.496159 0.599746 0.66005 2.759729 2.722429 2.447
38
+ B B4 1 0.60622195 0.39375735 0.99894072 1 1.912859 -7.4e-05 -0.096778 0.414986 -0.000161 3.052222 0.0
39
+ B B5 1 0.00107798 0.60615595 0.99901310 1 1.911776 -7.3e-05 -0.096592 0.415346 -0.000161 3.051442 0.0
40
+ B B6 1 0.39373080 0.00115202 0.99902356 1 1.919066 -7.3e-05 -0.096892 0.414628 -0.000161 3.05215 0.0
41
+ B B7 1 0.49983944 0.49986588 0.50033535 1 1.887998 -0.000387 -0.092099 0.408842 -0.000749 3.041879 0.0
42
+ H H8 1 0.95267204 0.07282643 0.34047874 1 0.110334 0.00237 0.119885 0.088693 0.000784 1.002191 0.001
43
+ H H9 1 0.63406330 0.95260751 0.34051803 1 0.096096 0.002361 0.11995 0.088698 0.000785 1.002157 0.001
44
+ H H10 1 0.07271699 0.63412487 0.34043886 1 0.091373 0.002374 0.119918 0.088789 0.000783 1.002574 0.001
45
+ H H11 1 0.04343840 0.35936397 0.66067837 1 0.102866 0.002615 0.118455 0.084581 0.001098 1.007871 0.002
46
+ H H12 1 0.35951489 0.93635042 0.66072385 1 0.099772 0.002616 0.118353 0.084709 0.001101 1.007988 0.002
47
+ H H13 1 0.93658237 0.04348355 0.66061020 1 0.094834 0.002622 0.118467 0.084601 0.0011 1.007953 0.002
48
+ H H14 1 0.89004762 0.13141162 0.22173763 1 0.131365 0.000932 0.10655 0.115993 0.000344 1.018371 0.0
49
+ H H15 1 0.75677144 0.89002608 0.22173274 1 0.103975 0.00096 0.106677 0.11614 0.000344 1.018404 0.0
50
+ H H16 1 0.13131995 0.75690853 0.22172408 1 0.091348 0.000972 0.106602 0.116131 0.000344 1.018699 0.0
51
+ H H17 1 0.10902173 0.23620704 0.77701244 1 0.098456 0.001005 0.108662 0.120081 0.000379 1.013508 0.0
52
+ H H18 1 0.23630172 0.87762829 0.77704114 1 0.063026 0.001037 0.10866 0.119935 0.000379 1.013786 0.001
53
+ H H19 1 0.87784346 0.10907970 0.77693694 1 0.105164 0.000986 0.108703 0.120253 0.00038 1.012946 0.0
54
+ H H20 1 0.63941755 0.30062793 0.36249177 1 0.110511 0.000973 0.107147 0.116308 0.000399 1.042068 0.0
55
+ H H21 1 0.69746440 0.63937713 0.36251443 1 0.103434 0.000975 0.107137 0.116372 0.000399 1.041808 0.0
56
+ H H22 1 0.30058551 0.69747327 0.36248011 1 0.106441 0.000974 0.107236 0.116453 0.000398 1.042247 0.0
57
+ H H23 1 0.35385060 0.30619157 0.63750876 1 0.096848 0.000977 0.106415 0.116251 0.00043 1.040474 0.0
58
+ H H24 1 0.30614043 0.70246807 0.63747002 1 0.099269 0.000978 0.106443 0.116304 0.000431 1.040438 0.0
59
+ H H25 1 0.70240327 0.35380283 0.63752849 1 0.111103 0.000975 0.106469 0.116142 0.000431 1.040662 0.0
60
+ H H26 1 0.70639235 0.22496823 0.48044107 1 0.10876 0.003087 0.11604 0.082613 0.001467 1.013696 0.002
61
+ H H27 1 0.58828902 0.70629010 0.48053490 1 0.077519 0.003169 0.115966 0.082521 0.001468 1.013697 0.002
62
+ H H28 1 0.22487932 0.58822925 0.48043262 1 0.079197 0.003167 0.115911 0.082531 0.001471 1.013853 0.002
63
+ H H29 1 0.28400845 0.41618139 0.52094029 1 0.110137 0.002587 0.115367 0.086379 0.001038 1.015907 0.002
64
+ H H30 1 0.41615801 0.77888613 0.52089715 1 0.104666 0.00259 0.115514 0.086414 0.001035 1.015988 0.002
65
+ H H31 1 0.77889207 0.28401024 0.52091897 1 0.107094 0.00259 0.115494 0.086483 0.001036 1.016215 0.002
66
+ H H32 1 0.78499783 0.44551504 0.11942753 1 0.037262 3e-05 0.092748 0.128748 1.5e-05 1.011509 0.0
67
+ H H33 1 0.65006449 0.78501859 0.11941053 1 0.068919 2.9e-05 0.092717 0.128793 1.5e-05 1.011363 0.0
68
+ H H34 1 0.44553946 0.65011870 0.11944327 1 0.036846 3e-05 0.092639 0.128689 1.6e-05 1.011313 0.0
69
+ H H35 1 0.21361262 0.35080664 0.87833570 1 0.046391 -7e-06 0.091859 0.127223 -3e-06 1.013873 0.0
70
+ H H36 1 0.35085505 0.55717241 0.87825461 1 0.021131 -7e-06 0.091812 0.127237 -3e-06 1.014028 0.0
71
+ H H37 1 0.55725104 0.21362476 0.87828570 1 0.017937 -7e-06 0.091777 0.127193 -3e-06 1.013972 0.0
72
+ H H38 1 0.77811687 0.37018672 0.22414368 1 0.093876 -2.1e-05 0.09109 0.129338 -4.2e-05 1.028243 0.0
73
+ H H39 1 0.62751842 0.77812233 0.22414191 1 0.058645 -2.2e-05 0.091131 0.129483 -4.2e-05 1.028001 0.0
74
+ H H40 1 0.37018251 0.62761097 0.22414336 1 -0.009818 -2.1e-05 0.091178 0.129358 -4.2e-05 1.028209 0.0
75
+ H H41 1 0.21826772 0.37274727 0.77456754 1 0.034314 -6.9e-05 0.089988 0.127493 -8.7e-05 1.030613 0.0
76
+ H H42 1 0.37279240 0.63431742 0.77447986 1 0.045254 -6.8e-05 0.089905 0.127593 -8.7e-05 1.030917 0.0
77
+ H H43 1 0.63440432 0.21833976 0.77450239 1 0.076375 -6.6e-05 0.090057 0.127619 -8.7e-05 1.030478 0.0
78
+ H H44 1 0.68195458 0.47018970 0.20319297 1 0.00893 7e-06 0.089128 0.12261 6e-06 1.01374 0.0
79
+ H H45 1 0.64456893 0.68199544 0.20317028 1 0.034594 7e-06 0.089155 0.122764 6e-06 1.013483 0.0
80
+ H H46 1 0.47017289 0.64473315 0.20322668 1 0.031338 7e-06 0.089182 0.122623 6e-06 1.013531 0.0
81
+ H H47 1 0.31559138 0.35661973 0.79306450 1 0.036506 -4e-06 0.08871 0.12276 3e-06 1.013956 0.0
82
+ H H48 1 0.35653806 0.53469094 0.79302981 1 0.048983 -5e-06 0.088855 0.1228 3e-06 1.014199 0.0
83
+ H H49 1 0.53473852 0.31565389 0.79304487 1 0.013188 -5e-06 0.088652 0.122614 3e-06 1.014191 0.0
84
+ H H50 1 0.66583630 0.53543127 0.07366715 1 0.027651 -1e-06 0.087634 0.121779 -1e-06 1.034572 0.0
85
+ H H51 1 0.72506089 0.66579066 0.07367705 1 0.028488 -1e-06 0.087702 0.121799 -1e-06 1.034455 0.0
86
+ H H52 1 0.53541633 0.72517951 0.07366735 1 0.024424 -1e-06 0.087653 0.121969 -1e-06 1.034375 0.0
87
+ H H53 1 0.32881148 0.27762369 0.92529878 1 0.041096 -1e-06 0.087896 0.123162 -1e-06 1.031422 0.0
88
+ H H54 1 0.27756464 0.46831560 0.92541137 1 0.043991 -1e-06 0.08794 0.123316 -1e-06 1.031248 0.0
89
+ H H55 1 0.46832357 0.32873169 0.92536572 1 0.009886 -1e-06 0.087874 0.123256 -1e-06 1.031196 0.0
90
+ H H56 1 0.58043401 0.53988820 0.04547780 1 0.060059 7e-06 0.092854 0.130848 -3e-06 1.038372 0.0
91
+ H H57 1 0.83416708 0.58037560 0.04550482 1 0.066443 7e-06 0.092842 0.130751 -3e-06 1.038295 0.0
92
+ H H58 1 0.53988385 0.83426030 0.04565380 1 0.063298 7e-06 0.092694 0.130622 -3e-06 1.038077 0.0
93
+ H H59 1 0.42075614 0.17192527 0.94597728 1 0.058109 8e-06 0.092638 0.131038 -2e-06 1.036114 0.0
94
+ H H60 1 0.17191029 0.46139680 0.94591512 1 0.044236 8e-06 0.092704 0.131199 -2e-06 1.035901 0.0
95
+ H H61 1 0.46141314 0.42073627 0.94595867 1 0.02756 8e-06 0.09267 0.131061 -2e-06 1.035918 0.0
96
+ H H62 1 0.69593452 0.51131595 0.98044555 1 0.039101 6e-06 0.093083 0.129909 -7e-06 1.000518 0.0
97
+ H H63 1 0.81234206 0.69587215 0.98050242 1 0.03504 6e-06 0.09309 0.129936 -7e-06 1.000903 0.0
98
+ H H64 1 0.51132098 0.81255261 0.98048539 1 0.025246 6e-06 0.093164 0.130074 -7e-06 1.000959 0.0
99
+ H H65 1 0.30856867 0.18524315 0.01731294 1 0.042506 9e-06 0.093528 0.130821 -4e-06 1.003204 0.0
100
+ H H66 1 0.18505365 0.48894652 0.01735222 1 0.053824 9e-06 0.093649 0.131025 -4e-06 1.003377 0.0
101
+ H H67 1 0.48897755 0.30857476 0.01732764 1 0.027278 9e-06 0.093562 0.130882 -4e-06 1.003311 0.0
102
+ H H68 1 0.69589019 0.12783017 0.10382868 1 0.034834 -4.9e-05 0.088065 0.124517 -9.4e-05 1.018779 0.0
103
+ H H69 1 0.07236457 0.69589906 0.10387570 1 0.041068 -4.9e-05 0.088146 0.124665 -9.4e-05 1.018595 0.0
104
+ H H70 1 0.12781120 0.07246917 0.10389830 1 0.035523 -4.9e-05 0.088016 0.124371 -9.4e-05 1.018686 0.0
105
+ H H71 1 0.30281409 0.92684965 0.89711400 1 0.028937 3e-05 0.089631 0.128816 -4.9e-05 1.014851 0.0
106
+ H H72 1 0.92690685 0.87324937 0.89711099 1 0.030948 3e-05 0.089706 0.128939 -4.9e-05 1.014552 0.0
107
+ H H73 1 0.87330792 0.30274331 0.89703463 1 0.041345 2.9e-05 0.089787 0.12897 -4.9e-05 1.014737 0.0
108
+ H H74 1 0.62349440 0.22615840 0.04628792 1 0.0644 1e-06 0.090606 0.121144 -4e-06 1.066185 0.0
109
+ H H75 1 0.10398576 0.62350373 0.04633670 1 0.032529 -0.0 0.090683 0.121235 -4e-06 1.066335 0.0
110
+ H H76 1 0.22612468 0.10411562 0.04640597 1 0.040284 0.0 0.090671 0.121159 -4e-06 1.066234 0.0
111
+ H H77 1 0.37582487 0.89657328 0.95359506 1 0.043595 -2e-06 0.089966 0.120507 -8e-06 1.068574 0.0
112
+ H H78 1 0.89653548 0.77408255 0.95358941 1 0.048598 -2e-06 0.089998 0.120596 -8e-06 1.068316 0.0
113
+ H H79 1 0.77416188 0.37577508 0.95352488 1 0.030355 -2e-06 0.090016 0.120682 -8e-06 1.068447 0.0
114
+ H H80 1 0.57916645 0.17751182 0.15768925 1 0.014837 -6e-06 0.094943 0.12947 -1.7e-05 1.000127 0.0
115
+ H H81 1 0.08567788 0.57914981 0.15771678 1 0.057042 -6e-06 0.095071 0.12963 -1.7e-05 1.000211 0.0
116
+ H H82 1 0.17740034 0.08572343 0.15779517 1 0.029084 -6e-06 0.095041 0.129567 -1.7e-05 1.000467 0.0
117
+ H H83 1 0.41921690 0.91473007 0.84229636 1 0.044522 1.3e-05 0.093433 0.126629 -4e-06 1.003269 0.0
118
+ H H84 1 0.91467005 0.82389183 0.84228058 1 0.045986 1.4e-05 0.093331 0.126671 -4e-06 1.00321 0.0
119
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120
+ H H86 1 0.63756689 0.10727889 0.26794821 1 0.01937 0.000101 0.09214 0.130065 2.7e-05 0.998225 0.0
121
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122
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123
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124
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125
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126
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127
+ H H93 1 0.87864031 0.71874386 0.30538058 1 0.045935 3e-05 0.086537 0.123556 -5e-06 1.029724 0.0
128
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129
+ H H95 1 0.27674078 0.11933948 0.69635489 1 0.055333 -3.3e-05 0.087635 0.125268 -5.6e-05 1.025327 0.0
130
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131
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+ C C368 1 0.66767340 0.52730495 0.64355210 1 -0.066847 0.000593 -0.247909 -0.416555 0.00036 3.968149 0.0
403
+ C C369 1 0.52743753 0.16137589 0.64346816 1 -0.115635 0.000605 -0.247931 -0.416701 0.000362 3.967919 0.0
404
+ C C370 1 0.16133771 0.66765131 0.64349271 1 -0.044194 0.000595 -0.247733 -0.416375 0.000361 3.968022 0.0
405
+ C C371 1 0.49829090 0.68210346 0.36186467 1 -0.074811 -4e-05 -0.244312 -0.421443 -6.7e-05 3.983405 0.0
406
+ C C372 1 0.45764324 0.49834219 0.36184912 1 -0.093884 -4e-05 -0.244365 -0.421308 -6.7e-05 3.982971 0.0
407
+ C C373 1 0.68208917 0.45769496 0.36183786 1 -0.092501 -4e-05 -0.244313 -0.421112 -6.7e-05 3.983608 0.0
408
+ C C374 1 0.50427525 0.53908086 0.63916767 1 -0.039536 -5.2e-05 -0.244074 -0.419379 -7.8e-05 3.982726 0.0
409
+ C C375 1 0.53913194 0.31738009 0.63912369 1 -0.055538 -5.3e-05 -0.244146 -0.419334 -7.8e-05 3.982998 0.0
410
+ C C376 1 0.31730830 0.50428140 0.63912780 1 -0.061634 -5.3e-05 -0.244351 -0.419553 -7.9e-05 3.982629 0.0
411
+ C C377 1 0.41011670 0.59096579 0.50044948 1 -0.591616 -0.000668 -0.01406 -0.25624 -0.00053 3.913585 0.0
412
+ C C378 1 0.49836176 0.41014557 0.50045431 1 -0.602454 -0.000664 -0.014322 -0.256307 -0.000529 3.91389 0.0
413
+ C C379 1 0.59096513 0.49834674 0.50046075 1 -0.613065 -0.000667 -0.014247 -0.256192 -0.000532 3.913099 0.0
414
+ N N380 1 0.83227438 0.14646394 0.41466576 1 -1.242733 0.075329 -0.343531 -0.216587 0.04027 3.68117 0.054
415
+ N N381 1 0.60665253 0.83220738 0.41471333 1 -1.215134 0.075367 -0.343432 -0.216669 0.04027 3.681618 0.054
416
+ N N382 1 0.14636794 0.60664890 0.41463531 1 -1.234821 0.075218 -0.343009 -0.216195 0.040256 3.680519 0.054
417
+ N N383 1 0.15997246 0.39441833 0.58775441 1 -1.231854 0.077669 -0.345197 -0.217663 0.041547 3.675452 0.055
418
+ N N384 1 0.39447999 0.85777114 0.58774719 1 -1.228521 0.077756 -0.345181 -0.21791 0.041569 3.675589 0.055
419
+ N N385 1 0.85788259 0.15998793 0.58771456 1 -1.234722 0.077667 -0.345117 -0.217639 0.041566 3.676237 0.055
420
+ N N386 1 0.00336895 0.99269966 0.49802951 1 -1.235932 0.071502 -0.346608 -0.239957 0.037855 3.666086 0.051
421
+ N N387 1 0.50590824 0.00330853 0.49810233 1 -1.239344 0.071249 -0.346637 -0.240125 0.037849 3.665593 0.051
422
+ N N388 1 0.99268731 0.50585588 0.49807337 1 -1.247736 0.071594 -0.346437 -0.239676 0.037874 3.666685 0.052
423
+ N N389 1 0.11343438 0.88771575 0.00261472 1 -1.231851 0.07421 -0.348383 -0.234764 0.039382 3.662763 0.052
424
+ N N390 1 0.99630849 0.11335214 0.00262906 1 -1.262123 0.074464 -0.348592 -0.234835 0.039414 3.66233 0.052
425
+ N N391 1 0.88775259 0.99627047 0.00265360 1 -1.245796 0.074065 -0.34811 -0.234035 0.039383 3.661844 0.052
426
+ Cl Cl392 1 0.96758281 0.21256745 0.39882275 1 -0.712383 0.10846 -0.412051 -0.638435 0.052885 0.885904 0.085
427
+ Cl Cl393 1 0.42106322 0.96753067 0.39888031 1 -0.712061 0.108436 -0.411991 -0.638459 0.05287 0.885958 0.085
428
+ Cl Cl394 1 0.21252767 0.42107247 0.39883708 1 -0.711202 0.108435 -0.412011 -0.638415 0.052877 0.886309 0.085
429
+ Cl Cl395 1 0.02111546 0.58954657 0.60758350 1 -0.659798 0.152888 -0.356778 -0.548858 0.081374 1.055262 0.104
430
+ Cl Cl396 1 0.58968731 0.78166016 0.60756424 1 -0.660003 0.152986 -0.356966 -0.549166 0.081421 1.054977 0.104
431
+ Cl Cl397 1 0.78170016 0.02114514 0.60755365 1 -0.659824 0.152898 -0.356834 -0.548905 0.081399 1.055084 0.104
432
+ Cl Cl398 1 0.94556384 0.94547924 0.16353224 1 -0.646839 0.145723 -0.334182 -0.539076 0.077973 1.102188 0.099
433
+ Cl Cl399 1 0.05039290 0.05042520 0.84886081 1 -0.714287 0.100035 -0.376989 -0.62366 0.049187 0.941938 0.078
qmof_database/relaxed_structures/qmof-27e7e43.cif ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TbH16C27N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.52395071
5
+ _cell_length_b 10.72275414
6
+ _cell_length_c 11.79070000
7
+ _cell_angle_alpha 76.98120502
8
+ _cell_angle_beta 83.06768786
9
+ _cell_angle_gamma 65.94331276
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TbH16C27N2O7
12
+ _chemical_formula_sum 'Tb2 H32 C54 N4 O14'
13
+ _cell_volume 1183.11136334
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Tb Tb0 1 0.98961192 0.25098278 0.09910816 1 0 2.145306 0 1.757265 0 0 1.972555 0 2.26493 0 0 2.025749 0 2.21768 0 2.146607 0 1.529315 1.931505 0 2.303405 0
50
+ Tb Tb1 1 0.01038746 0.74901911 0.90089254 1 0 2.145329 0 1.757188 0 0 1.972594 0 2.264831 0 0 2.025778 0 2.217585 0 2.146615 0 1.52935 1.931549 0 2.303295 0
51
+ H H2 1 0.21156975 0.40618030 0.96659192 1 0 0.083824 0 0.969456 0 0 0.088489 0 1.039031 0 0 0.091572 0 1.035575 0 0.144192 0 0.126624 0.086417 0 1.041178 0
52
+ H H3 1 0.78843222 0.59381743 0.03340850 1 0 0.083825 0 0.96942 0 0 0.088484 0 1.038989 0 0 0.091567 0 1.035533 0 0.144168 0 0.126631 0.086413 0 1.041135 0
53
+ H H4 1 0.46011707 0.36172809 0.92828877 1 0 0.10455 0 0.961597 0 0 0.114491 0 1.020068 0 0 0.117751 0 1.018718 0 0.106837 0 0.107816 0.112268 0 1.020979 0
54
+ H H5 1 0.53988354 0.63827069 0.07171074 1 0 0.104606 0 0.961591 0 0 0.114534 0 1.02007 0 0 0.117794 0 1.01872 0 0.10683 0 0.107833 0.112313 0 1.020979 0
55
+ H H6 1 0.64166232 0.14054045 0.03637173 1 0 0.123099 0 0.942574 0 0 0.132084 0 1.002046 0 0 0.135693 0 0.999124 0 0.122552 0 0.11404 0.129401 0 1.004304 0
56
+ H H7 1 0.35833966 0.85945729 0.96362700 1 0 0.123103 0 0.942591 0 0 0.13208 0 1.002067 0 0 0.135688 0 0.999148 0 0.122512 0 0.114057 0.129397 0 1.004326 0
57
+ H H8 1 0.69260890 0.91537966 0.17390946 1 0 0.118417 0 0.945436 0 0 0.127614 0 1.006156 0 0 0.130782 0 1.004642 0 0.106712 0 0.109205 0.12509 0 1.00773 0
58
+ H H9 1 0.30739171 0.08461912 0.82609004 1 0 0.118445 0 0.945439 0 0 0.127606 0 1.006195 0 0 0.130771 0 1.004691 0 0.106726 0 0.1092 0.125081 0 1.007769 0
59
+ H H10 1 0.60842633 0.75018206 0.31140322 1 0 0.093193 0 0.973886 0 0 0.102235 0 1.039523 0 0 0.103913 0 1.041195 0 0.100426 0 0.099004 0.10128 0 1.037929 0
60
+ H H11 1 0.39157428 0.24981671 0.68859798 1 0 0.093225 0 0.973877 0 0 0.102269 0 1.039508 0 0 0.103945 0 1.04118 0 0.100444 0 0.099019 0.101313 0 1.037915 0
61
+ H H12 1 0.40753130 0.69439295 0.41152263 1 0 0.099213 0 0.92632 0 0 0.114131 0 0.977897 0 0 0.116885 0 0.976384 0 0.106088 0 0.111443 0.112064 0 0.979227 0
62
+ H H13 1 0.59246931 0.30560582 0.58847773 1 0 0.099255 0 0.926302 0 0 0.114174 0 0.977877 0 0 0.116926 0 0.976365 0 0.10618 0 0.11146 0.112106 0 0.979207 0
63
+ H H14 1 0.14884149 0.76999690 0.44523363 1 0 0.109274 0 0.947793 0 0 0.121049 0 1.004438 0 0 0.123856 0 1.00443 0 0.100377 0 0.109726 0.119005 0 1.004627 0
64
+ H H15 1 0.85116007 0.23000187 0.55476662 1 0 0.109287 0 0.947787 0 0 0.121077 0 1.004411 0 0 0.123884 0 1.004403 0 0.10039 0 0.109732 0.119034 0 1.0046 0
65
+ H H16 1 0.99120504 0.00009891 0.33099362 1 0 0.084904 0 0.947229 0 0 0.092067 0 1.01321 0 0 0.095139 0 1.00999 0 0.122676 0 0.121851 0.089773 0 1.01567 0
66
+ H H17 1 0.00879598 0.99989883 0.66900690 1 0 0.084888 0 0.947222 0 0 0.092047 0 1.013225 0 0 0.09512 0 1.010002 0 0.122663 0 0.121847 0.089754 0 1.015684 0
67
+ H H18 1 0.69979343 0.13296621 0.40304353 1 0 0.096622 0 0.952554 0 0 0.106132 0 1.01418 0 0 0.109265 0 1.012192 0 0.088877 0 0.102718 0.103847 0 1.015713 0
68
+ H H19 1 0.30020759 0.86703153 0.59695699 1 0 0.096628 0 0.95257 0 0 0.106141 0 1.01419 0 0 0.109273 0 1.012203 0 0.088888 0 0.102727 0.103857 0 1.015722 0
69
+ H H20 1 0.47423288 0.11652984 0.48667137 1 0 0.109461 0 0.954515 0 0 0.120463 0 1.01499 0 0 0.123837 0 1.013742 0 0.06514 0 0.104064 0.118077 0 1.015871 0
70
+ H H21 1 0.52576473 0.88347414 0.51333163 1 0 0.109451 0 0.954486 0 0 0.120447 0 1.014974 0 0 0.123812 0 1.013738 0 0.065124 0 0.104053 0.118062 0 1.015853 0
71
+ H H22 1 0.25093610 0.46575392 0.22330656 1 0 0.126417 0 0.946027 0 0 0.136997 0 1.003552 0 0 0.139886 0 1.002844 0 0.116986 0 0.111775 0.13489 0 1.004307 0
72
+ H H23 1 0.74906233 0.53424797 0.77669339 1 0 0.126423 0 0.946029 0 0 0.137008 0 1.00354 0 0 0.139897 0 1.002834 0 0.117001 0 0.111787 0.134901 0 1.004296 0
73
+ H H24 1 0.47535610 0.47913040 0.13967702 1 0 0.100834 0 0.95182 0 0 0.112466 0 1.009235 0 0 0.11586 0 1.006499 0 0.091835 0 0.10878 0.109917 0 1.011403 0
74
+ H H25 1 0.52464410 0.52086942 0.86032317 1 0 0.100826 0 0.951798 0 0 0.112458 0 1.00922 0 0 0.115851 0 1.006486 0 0.091841 0 0.108775 0.109909 0 1.011387 0
75
+ H H26 1 0.23129753 0.49962510 0.46843097 1 0 0.103996 0 0.961706 0 0 0.115635 0 1.020301 0 0 0.118449 0 1.020442 0 0.064797 0 0.102273 0.113569 0 1.020477 0
76
+ H H27 1 0.76870131 0.50037576 0.53157000 1 0 0.103998 0 0.96172 0 0 0.115654 0 1.020299 0 0 0.118469 0 1.020439 0 0.064719 0 0.102274 0.113587 0 1.020476 0
77
+ H H28 1 0.12812571 0.57566736 0.65645439 1 0 0.109681 0 0.960198 0 0 0.117613 0 1.022577 0 0 0.121311 0 1.019457 0 0.136734 0 0.109495 0.114926 0 1.024796 0
78
+ H H29 1 0.87187463 0.42433453 0.34354790 1 0 0.109704 0 0.960192 0 0 0.117624 0 1.022577 0 0 0.12132 0 1.019461 0 0.13678 0 0.109518 0.114939 0 1.024796 0
79
+ H H30 1 0.01609534 0.22221836 0.75939276 1 0 0.100827 0 0.949741 0 0 0.109544 0 1.011865 0 0 0.112491 0 1.009942 0 0.090265 0 0.107769 0.107238 0 1.013595 0
80
+ H H31 1 0.98390445 0.77778249 0.24060725 1 0 0.100857 0 0.949784 0 0 0.109529 0 1.011945 0 0 0.112476 0 1.010024 0 0.090238 0 0.107762 0.107224 0 1.013676 0
81
+ H H32 1 0.11661374 0.14758267 0.56865219 1 0 0.110167 0 0.944971 0 0 0.122598 0 1.001678 0 0 0.126143 0 0.999865 0 0.076504 0 0.107537 0.120049 0 1.003163 0
82
+ H H33 1 0.88338372 0.85241923 0.43134787 1 0 0.110152 0 0.944982 0 0 0.122585 0 1.001689 0 0 0.126131 0 0.999875 0 0.076489 0 0.107528 0.120036 0 1.003173 0
83
+ C C34 1 0.29002308 0.30953818 0.01029240 1 0 0.166641 0 3.674511 0 0 0.135634 0 3.932795 0 0 0.144124 0 3.948318 0 0.539361 0 0.06874 0.130161 0 3.921746 0
84
+ C C35 1 0.70997793 0.69045955 0.98970642 1 0 0.166658 0 3.67455 0 0 0.135678 0 3.932811 0 0 0.144169 0 3.948333 0 0.539444 0 0.06876 0.130204 0 3.921762 0
85
+ C C36 1 0.43199992 0.28392839 0.98937856 1 0 -0.10487 0 3.720005 0 0 -0.117219 0 3.973516 0 0 -0.124246 0 3.994584 0 -0.09318 0 -0.077569 -0.112389 0 3.958904 0
86
+ C C37 1 0.56799974 0.71607038 0.01062020 1 0 -0.104951 0 3.719925 0 0 -0.117303 0 3.973443 0 0 -0.12433 0 3.994509 0 -0.093143 0 -0.077562 -0.112473 0 3.958831 0
87
+ C C38 1 0.53059337 0.16335792 0.04796937 1 0 -0.033683 0 3.646892 0 0 -0.059453 0 3.89614 0 0 -0.056992 0 3.913596 0 0.006379 0 -0.056063 -0.060905 0 3.884251 0
88
+ C C39 1 0.46940601 0.83664398 0.95202963 1 0 -0.033643 0 3.646822 0 0 -0.05943 0 3.896046 0 0 -0.05697 0 3.9135 0 0.006422 0 -0.056073 -0.060881 0 3.884158 0
89
+ C C40 1 0.48592152 0.06787666 0.12721484 1 0 0.028313 0 3.773433 0 0 0.045637 0 4.004046 0 0 0.042813 0 4.028996 0 -0.012633 0 0.002591 0.047317 0 3.987331 0
90
+ C C41 1 0.51408046 0.93212107 0.87278304 1 0 0.028219 0 3.773463 0 0 0.04563 0 4.003969 0 0 0.042808 0 4.028917 0 -0.01243 0 0.002562 0.047307 0 3.987253 0
91
+ C C42 1 0.58167413 0.93949854 0.19001456 1 0 -0.0827 0 3.717626 0 0 -0.107188 0 3.971824 0 0 -0.109479 0 3.994658 0 0.009745 0 -0.077385 -0.10549 0 3.956656 0
92
+ C C43 1 0.41832689 0.06049919 0.80998427 1 0 -0.082644 0 3.717637 0 0 -0.107134 0 3.971816 0 0 -0.109426 0 3.994645 0 0.009373 0 -0.07735 -0.105434 0 3.956646 0
93
+ C C44 1 0.53497715 0.84888562 0.26512055 1 0 -0.11808 0 3.766431 0 0 -0.139582 0 4.0219 0 0 -0.144368 0 4.047222 0 -0.08775 0 -0.090658 -0.136201 0 4.004187 0
94
+ C C45 1 0.46502400 0.15111419 0.73487953 1 0 -0.118159 0 3.766414 0 0 -0.13967 0 4.021883 0 0 -0.144456 0 4.0472 0 -0.087566 0 -0.09069 -0.136288 0 4.004169 0
95
+ C C46 1 0.38891090 0.88144081 0.28493757 1 0 0.025311 0 3.784944 0 0 0.042942 0 4.011973 0 0 0.040508 0 4.036356 0 -0.032263 0 -0.000461 0.044435 0 3.995436 0
96
+ C C47 1 0.61109012 0.11855693 0.71506296 1 0 0.025345 0 3.784868 0 0 0.042988 0 4.011872 0 0 0.04056 0 4.036244 0 -0.032357 0 -0.000447 0.044481 0 3.995335 0
97
+ C C48 1 0.33538544 0.79310485 0.36414625 1 0 -0.042288 0 3.700877 0 0 -0.064234 0 3.943345 0 0 -0.061591 0 3.961518 0 -0.109291 0 -0.060855 -0.066045 0 3.931266 0
98
+ C C49 1 0.66461613 0.20689393 0.63585400 1 0 -0.042323 0 3.700867 0 0 -0.064272 0 3.943324 0 0 -0.06163 0 3.961495 0 -0.109219 0 -0.060849 -0.066083 0 3.931245 0
99
+ C C50 1 0.19306188 0.83418170 0.38250379 1 0 -0.126448 0 3.744516 0 0 -0.139657 0 3.997632 0 0 -0.147004 0 4.019513 0 0.027311 0 -0.085435 -0.134839 0 3.98312 0
100
+ C C51 1 0.80693914 0.16581603 0.61749674 1 0 -0.126497 0 3.744491 0 0 -0.13971 0 3.997609 0 0 -0.147058 0 4.01949 0 0.026313 0 -0.085478 -0.134893 0 3.983097 0
101
+ C C52 1 0.10425683 0.96239305 0.31927967 1 0 0.146195 0 3.714012 0 0 0.116749 0 3.970842 0 0 0.124252 0 3.987806 0 0.47842 0 0.059705 0.111899 0 3.959142 0
102
+ C C53 1 0.89574419 0.03760468 0.68072086 1 0 0.146262 0 3.714 0 0 0.116795 0 3.970854 0 0 0.124298 0 3.98782 0 0.479424 0 0.059744 0.111945 0 3.959155 0
103
+ C C54 1 0.29099219 0.00867992 0.22441445 1 0 0.155773 0 3.730707 0 0 0.150002 0 3.968656 0 0 0.155286 0 3.988085 0 0.476556 0 0.125657 0.14667 0 3.955116 0
104
+ C C55 1 0.70900979 0.99131781 0.77558597 1 0 0.155652 0 3.730723 0 0 0.149897 0 3.968644 0 0 0.155178 0 3.988075 0 0.476483 0 0.125638 0.146566 0 3.955104 0
105
+ C C56 1 0.34043265 0.10217366 0.14269786 1 0 0.143476 0 3.750223 0 0 0.137572 0 3.989588 0 0 0.141892 0 4.010192 0 0.501918 0 0.12319 0.134656 0 3.975586 0
106
+ C C57 1 0.65956837 0.89782407 0.85730266 1 0 0.14356 0 3.750102 0 0 0.137634 0 3.989427 0 0 0.141952 0 4.010035 0 0.501987 0 0.12322 0.13472 0 3.975423 0
107
+ C C58 1 0.92675300 0.00988139 0.02726081 1 0 0.546238 0 3.962901 0 0 0.506955 0 4.256109 0 0 0.536987 0 4.245861 0 1.568273 0 0.208632 0.486586 0 4.262246 0
108
+ C C59 1 0.07324610 0.99011634 0.97273737 1 0 0.546233 0 3.962992 0 0 0.506932 0 4.256217 0 0 0.536972 0 4.24596 0 1.583727 0 0.208668 0.486563 0 4.262354 0
109
+ C C60 1 0.73591795 0.31351427 0.21682275 1 0 0.64221 0 3.928736 0 0 0.598119 0 4.218183 0 0 0.632895 0 4.209531 0 1.562118 0 0.184454 0.574758 0 4.222931 0
110
+ C C61 1 0.26408266 0.68648451 0.78317591 1 0 0.642237 0 3.928765 0 0 0.59814 0 4.218194 0 0 0.632914 0 4.209545 0 1.562103 0 0.184455 0.574779 0 4.222944 0
111
+ C C62 1 0.60090928 0.30908737 0.26828722 1 0 -0.073289 0 3.760545 0 0 -0.051234 0 3.990704 0 0 -0.06104 0 4.015242 0 0.013438 0 -0.02106 -0.045118 0 3.974341 0
112
+ C C63 1 0.39908996 0.69091245 0.73171307 1 0 -0.073348 0 3.760625 0 0 -0.051242 0 3.990716 0 0 -0.061037 0 4.015237 0 0.013397 0 -0.021047 -0.045127 0 3.974353 0
113
+ C C64 1 0.60079816 0.20583718 0.36536918 1 0 -0.045053 0 3.750986 0 0 -0.067281 0 3.998367 0 0 -0.065627 0 4.019007 0 0.013912 0 -0.082116 -0.068007 0 3.984162 0
114
+ C C65 1 0.39920013 0.79416264 0.63463291 1 0 -0.045001 0 3.751209 0 0 -0.067247 0 3.998566 0 0 -0.065597 0 4.019202 0 0.013872 0 -0.082102 -0.067973 0 3.984361 0
115
+ C C66 1 0.47648444 0.19604949 0.41129151 1 0 -0.189529 0 3.7649 0 0 -0.21325 0 4.022713 0 0 -0.21949 0 4.042885 0 -0.098362 0 -0.102134 -0.209011 0 4.008881 0
116
+ C C67 1 0.52351207 0.80395241 0.58871120 1 0 -0.189521 0 3.764861 0 0 -0.213225 0 4.022673 0 0 -0.21946 0 4.042851 0 -0.098328 0 -0.102118 -0.208987 0 4.008842 0
117
+ C C68 1 0.35166112 0.29050106 0.35965771 1 0 0.273582 0 3.787944 0 0 0.263982 0 4.054719 0 0 0.27452 0 4.070185 0 0.400477 0 0.084081 0.256831 0 4.044207 0
118
+ C C69 1 0.64833867 0.70949979 0.64034400 1 0 0.273511 0 3.787748 0 0 0.263922 0 4.05457 0 0 0.274461 0 4.070034 0 0.400507 0 0.084038 0.256766 0 4.044063 0
119
+ C C70 1 0.34910522 0.39381997 0.26288207 1 0 -0.172725 0 3.727285 0 0 -0.194859 0 3.9816 0 0 -0.200474 0 4.001548 0 0.002506 0 -0.094804 -0.191367 0 3.968775 0
120
+ C C71 1 0.65089457 0.60618089 0.73711879 1 0 -0.172715 0 3.727232 0 0 -0.194838 0 3.981547 0 0 -0.200455 0 4.001493 0 0.002271 0 -0.094823 -0.191349 0 3.968726 0
121
+ C C72 1 0.47463658 0.40184086 0.21725668 1 0 -0.044711 0 3.741728 0 0 -0.067012 0 3.988047 0 0 -0.065425 0 4.008438 0 -0.091975 0 -0.077078 -0.068084 0 3.974721 0
122
+ C C73 1 0.52536416 0.59816000 0.78274323 1 0 -0.044678 0 3.741644 0 0 -0.066999 0 3.987955 0 0 -0.065415 0 4.008343 0 -0.091748 0 -0.077071 -0.06807 0 3.974628 0
123
+ C C74 1 0.17811962 0.31972358 0.50882747 1 0 0.291982 0 3.793413 0 0 0.281743 0 4.056829 0 0 0.294199 0 4.07172 0 0.396151 0 0.092039 0.27335 0 4.046576 0
124
+ C C75 1 0.82187840 0.68027936 0.49117486 1 0 0.292016 0 3.793363 0 0 0.281884 0 4.05669 0 0 0.294337 0 4.07158 0 0.396176 0 0.092079 0.273482 0 4.046441 0
125
+ C C76 1 0.18402398 0.43949343 0.53262534 1 0 -0.206495 0 3.775059 0 0 -0.22559 0 4.028088 0 0 -0.233496 0 4.049231 0 -0.031958 0 -0.105907 -0.220299 0 4.013798 0
126
+ C C77 1 0.81597622 0.56050639 0.46737400 1 0 -0.206558 0 3.774989 0 0 -0.225696 0 4.028003 0 0 -0.233598 0 4.049141 0 -0.031855 0 -0.105934 -0.220401 0 4.013714 0
127
+ C C78 1 0.12660333 0.48147503 0.63708636 1 0 -0.030999 0 3.722011 0 0 -0.053483 0 3.968299 0 0 -0.049363 0 3.985587 0 -0.078992 0 -0.07675 -0.055988 0 3.956497 0
128
+ C C79 1 0.87339660 0.51852791 0.36291321 1 0 -0.030975 0 3.722119 0 0 -0.053433 0 3.968436 0 0 -0.049307 0 3.985719 0 -0.079088 0 -0.076757 -0.05594 0 3.956634 0
129
+ C C80 1 0.06544449 0.40349209 0.71915645 1 0 -0.106238 0 3.751763 0 0 -0.087642 0 3.989355 0 0 -0.098213 0 4.012256 0 0.038475 0 -0.026996 -0.080804 0 3.974136 0
130
+ C C81 1 0.93455475 0.59650772 0.28084468 1 0 -0.106223 0 3.751679 0 0 -0.087678 0 3.989314 0 0 -0.09826 0 4.01222 0 0.038506 0 -0.026993 -0.080845 0 3.974098 0
131
+ C C82 1 0.06155060 0.28318606 0.69427056 1 0 -0.036524 0 3.746901 0 0 -0.059511 0 3.997605 0 0 -0.056039 0 4.016894 0 -0.115049 0 -0.077444 -0.061559 0 3.984682 0
132
+ C C83 1 0.93844973 0.71681583 0.30572834 1 0 -0.036565 0 3.746961 0 0 -0.059493 0 3.997663 0 0 -0.056019 0 4.016957 0 -0.115051 0 -0.077446 -0.061541 0 3.984744 0
133
+ C C84 1 0.11696347 0.24146371 0.58936123 1 0 -0.191738 0 3.754618 0 0 -0.213252 0 4.011447 0 0 -0.220267 0 4.030635 0 0.054972 0 -0.100914 -0.208814 0 3.998573 0
134
+ C C85 1 0.88303536 0.75853715 0.41063805 1 0 -0.191763 0 3.75471 0 0 -0.213303 0 4.011493 0 0 -0.220316 0 4.030682 0 0.054986 0 -0.100939 -0.208862 0 3.998618 0
135
+ C C86 1 0.00892695 0.44659187 0.83275450 1 0 0.728034 0 3.866381 0 0 0.678985 0 4.161266 0 0 0.715576 0 4.148602 0 1.570415 0 0.237307 0.654043 0 4.169218 0
136
+ C C87 1 0.99107353 0.55341211 0.16724311 1 0 0.728114 0 3.865949 0 0 0.67909 0 4.160817 0 0 0.715685 0 4.148151 0 1.570486 0 0.237405 0.654147 0 4.16877 0
137
+ N N88 1 0.24460867 0.22148541 0.08403095 1 0 -0.427042 0 3.240821 0 0 -0.375886 0 3.508683 0 0 -0.391691 0 3.526873 0 -1.236995 0 -0.377145 -0.364634 0 3.49597 0
138
+ N N89 1 0.75539180 0.77851129 0.91597154 1 0 -0.427065 0 3.240852 0 0 -0.375938 0 3.508747 0 0 -0.39174 0 3.526934 0 -1.237108 0 -0.377208 -0.364687 0 3.496034 0
139
+ N N90 1 0.15099762 0.04658341 0.24156739 1 0 -0.429552 0 3.237467 0 0 -0.378129 0 3.503909 0 0 -0.393312 0 3.521626 0 -1.246744 0 -0.377065 -0.367351 0 3.491209 0
140
+ N N91 1 0.84900394 0.95341537 0.75843201 1 0 -0.429508 0 3.237532 0 0 -0.378084 0 3.503972 0 0 -0.393265 0 3.521688 0 -1.246817 0 -0.377067 -0.367307 0 3.491273 0
141
+ O O92 1 0.84789889 0.23796133 0.27319268 1 0 -0.713748 0 1.972325 0 0 -0.667845 0 2.216098 0 0 -0.692872 0 2.205642 0 -1.189268 0 -0.3968 -0.650023 0 2.222464 0
142
+ O O93 1 0.15210117 0.76203640 0.72680710 1 0 -0.713781 0 1.97229 0 0 -0.667882 0 2.216066 0 0 -0.692903 0 2.2056 0 -1.189268 0 -0.396815 -0.650063 0 2.222433 0
143
+ O O94 1 0.73977814 0.38695162 0.11596421 1 0 -0.677743 0 1.94543 0 0 -0.629193 0 2.178903 0 0 -0.653926 0 2.170177 0 -1.170772 0 -0.375192 -0.6115 0 2.184223 0
144
+ O O95 1 0.26022110 0.61304820 0.88403608 1 0 -0.677745 0 1.945422 0 0 -0.629209 0 2.178905 0 0 -0.653943 0 2.17018 0 -1.170756 0 -0.375185 -0.611516 0 2.184224 0
145
+ O O96 1 0.22849179 0.27588668 0.40474425 1 0 -0.301093 0 2.296398 0 0 -0.238393 0 2.522195 0 0 -0.254627 0 2.522567 0 -1.095742 0 -0.158907 -0.226802 0 2.52132 0
146
+ O O97 1 0.77150841 0.72411313 0.59525424 1 0 -0.301038 0 2.296424 0 0 -0.238434 0 2.522262 0 0 -0.254673 0 2.52264 0 -1.095789 0 -0.158874 -0.226834 0 2.521381 0
147
+ O O98 1 0.00895496 0.55986713 0.84843597 1 0 -0.755436 0 2.123799 0 0 -0.704393 0 2.403356 0 0 -0.72952 0 2.389072 0 -1.206347 0 -0.418271 -0.686308 0 2.412497 0
148
+ O O99 1 0.99104374 0.44013164 0.15156205 1 0 -0.755548 0 2.123561 0 0 -0.704507 0 2.40311 0 0 -0.729637 0 2.388825 0 -1.206313 0 -0.418361 -0.686425 0 2.41227 0
149
+ O O100 1 0.96413438 0.36784162 0.90938886 1 0 -0.741872 0 2.021623 0 0 -0.68661 0 2.281938 0 0 -0.711759 0 2.268675 0 -1.202482 0 -0.414084 -0.668514 0 2.290608 0
150
+ O O101 1 0.03586732 0.63215924 0.09061095 1 0 -0.741862 0 2.021627 0 0 -0.686596 0 2.281918 0 0 -0.711733 0 2.268632 0 -1.202555 0 -0.414084 -0.668497 0 2.290587 0
151
+ O O102 1 0.87488534 0.92811480 0.01070112 1 0 -0.65696 0 2.094338 0 0 -0.614905 0 2.344629 0 0 -0.638373 0 2.338287 0 -1.177719 0 -0.365661 -0.598141 0 2.348759 0
152
+ O O103 1 0.12511582 0.07189231 0.98929747 1 0 -0.657019 0 2.094236 0 0 -0.614941 0 2.344492 0 0 -0.638419 0 2.338157 0 -1.177724 0 -0.365726 -0.598173 0 2.34862 0
153
+ O O104 1 0.87050140 0.10699515 0.08427360 1 0 -0.658734 0 2.063979 0 0 -0.608694 0 2.304232 0 0 -0.632452 0 2.296105 0 -1.178258 0 -0.373097 -0.591841 0 2.309529 0
154
+ O O105 1 0.12949375 0.89301508 0.91572330 1 0 -0.65867 0 2.064217 0 0 -0.608626 0 2.30447 0 0 -0.632377 0 2.296337 0 -1.178224 0 -0.373101 -0.591776 0 2.309769 0
qmof_database/relaxed_structures/qmof-2a3833a.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH5C8(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.11814417
5
+ _cell_length_b 8.06972844
6
+ _cell_length_c 17.09157919
7
+ _cell_angle_alpha 90.00009987
8
+ _cell_angle_beta 89.99997650
9
+ _cell_angle_gamma 90.55649151
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH5C8(NO3)2
12
+ _chemical_formula_sum 'K4 H20 C32 N8 O24'
13
+ _cell_volume 981.71947647
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.54175098 0.31074729 0.70511983 1 0 0.92709 0 0.478151 0 0 0.867264 0 0.68232 0 0 0.885553 0 0.656055 0 0 0.796868 0.853734 0 0.701033 0
49
+ K K1 1 0.95825272 0.68924666 0.20511993 1 0 0.927087 0 0.478178 0 0 0.867272 0 0.682322 0 0 0.885562 0 0.656056 0 0 0.796851 0.853732 0 0.701031 0
50
+ K K2 1 0.45825302 0.68925746 0.29488230 1 0 0.927076 0 0.478165 0 0 0.867255 0 0.682337 0 0 0.885542 0 0.656072 0 0 0.796861 0.853716 0 0.701048 0
51
+ K K3 1 0.04174559 0.31075188 0.79488045 1 0 0.927081 0 0.478177 0 0 0.867259 0 0.682327 0 0 0.885549 0 0.656061 0 0 0.796851 0.853725 0 0.701041 0
52
+ H H4 1 0.78486397 0.11320650 0.97962801 1 0 0.138187 0 0.941869 0 0 0.142287 0 1.009528 0 0 0.146868 0 1.004827 0 0 0.123288 0.138974 0 1.012792 0
53
+ H H5 1 0.71513529 0.88679218 0.47962772 1 0 0.138163 0 0.941813 0 0 0.142288 0 1.009459 0 0 0.146868 0 1.004755 0 0 0.123265 0.138968 0 1.012719 0
54
+ H H6 1 0.21513575 0.88679205 0.02037295 1 0 0.138245 0 0.941822 0 0 0.142325 0 1.009505 0 0 0.146907 0 1.004796 0 0 0.123268 0.139009 0 1.012765 0
55
+ H H7 1 0.28486444 0.11320761 0.52037207 1 0 0.138191 0 0.941874 0 0 0.142295 0 1.009536 0 0 0.146876 0 1.004831 0 0 0.123277 0.13898 0 1.0128 0
56
+ H H8 1 0.09807352 0.32930076 0.97394056 1 0 0.131156 0 0.936856 0 0 0.15249 0 0.998649 0 0 0.154192 0 0.997304 0 0 0.105987 0.151304 0 0.999569 0
57
+ H H9 1 0.40192765 0.67070056 0.47394006 1 0 0.13118 0 0.936849 0 0 0.152519 0 0.998635 0 0 0.15422 0 0.997291 0 0 0.105997 0.151334 0 0.999557 0
58
+ H H10 1 0.90192339 0.67069778 0.02605923 1 0 0.131153 0 0.936879 0 0 0.15249 0 0.998671 0 0 0.154191 0 0.997327 0 0 0.105999 0.151304 0 0.999591 0
59
+ H H11 1 0.59807489 0.32929922 0.52605914 1 0 0.131193 0 0.936894 0 0 0.152529 0 0.998676 0 0 0.154232 0 0.99733 0 0 0.10601 0.151343 0 0.999598 0
60
+ H H12 1 0.26883531 0.46237554 0.93045954 1 0 0.119819 0 0.970068 0 0 0.139656 0 1.02987 0 0 0.141181 0 1.030437 0 0 0.097972 0.138553 0 1.029453 0
61
+ H H13 1 0.23116309 0.53762562 0.43045955 1 0 0.119831 0 0.970083 0 0 0.139673 0 1.029876 0 0 0.141198 0 1.030443 0 0 0.097981 0.138569 0 1.029453 0
62
+ H H14 1 0.73116442 0.53762424 0.06953967 1 0 0.119804 0 0.970074 0 0 0.139645 0 1.029867 0 0 0.141172 0 1.030434 0 0 0.09797 0.138541 0 1.029445 0
63
+ H H15 1 0.76883525 0.46237540 0.56953966 1 0 0.119843 0 0.970054 0 0 0.139686 0 1.029847 0 0 0.141211 0 1.030414 0 0 0.097987 0.138583 0 1.02943 0
64
+ H H16 1 0.17464164 0.50835300 0.02479428 1 0 0.121909 0 0.979497 0 0 0.138125 0 1.047112 0 0 0.139634 0 1.04724 0 0 0.098523 0.136995 0 1.047076 0
65
+ H H17 1 0.32535857 0.49164915 0.52479428 1 0 0.121935 0 0.979498 0 0 0.138153 0 1.04711 0 0 0.139662 0 1.047238 0 0 0.098527 0.137024 0 1.047074 0
66
+ H H18 1 0.82535812 0.49164926 0.97520668 1 0 0.121911 0 0.979634 0 0 0.138141 0 1.047231 0 0 0.139649 0 1.047357 0 0 0.098523 0.137011 0 1.04719 0
67
+ H H19 1 0.67464116 0.50835064 0.47520609 1 0 0.121944 0 0.979552 0 0 0.13816 0 1.047163 0 0 0.139669 0 1.047292 0 0 0.098534 0.137031 0 1.047127 0
68
+ H H20 1 0.52577451 0.18401609 0.20513672 1 0 0.147584 0 0.951028 0 0 0.146646 0 1.023996 0 0 0.151767 0 1.018464 0 0 0.129501 0.143007 0 1.027801 0
69
+ H H21 1 0.97422503 0.81598405 0.70513697 1 0 0.147574 0 0.951041 0 0 0.146633 0 1.02401 0 0 0.151754 0 1.018478 0 0 0.129497 0.142997 0 1.027816 0
70
+ H H22 1 0.47422385 0.81598741 0.79486307 1 0 0.147599 0 0.950953 0 0 0.146666 0 1.023931 0 0 0.151787 0 1.018402 0 0 0.129523 0.143029 0 1.027738 0
71
+ H H23 1 0.02577748 0.18401325 0.29486341 1 0 0.14758 0 0.950962 0 0 0.146683 0 1.023909 0 0 0.151803 0 1.018378 0 0 0.129515 0.143044 0 1.027713 0
72
+ C C24 1 0.52438128 0.24641696 0.97860770 1 0 -0.089303 0 3.635046 0 0 -0.068153 0 3.865766 0 0 -0.079112 0 3.888634 0 0 -0.001836 -0.061521 0 3.8507 0
73
+ C C25 1 0.97561799 0.75358171 0.47860784 1 0 -0.089214 0 3.634982 0 0 -0.068059 0 3.865684 0 0 -0.079018 0 3.888552 0 0 -0.00181 -0.061422 0 3.85061 0
74
+ C C26 1 0.47561703 0.75358035 0.02139209 1 0 -0.089235 0 3.635008 0 0 -0.068084 0 3.865715 0 0 -0.079043 0 3.888584 0 0 -0.001832 -0.06145 0 3.850645 0
75
+ C C27 1 0.02438455 0.24641807 0.52139194 1 0 -0.089295 0 3.635094 0 0 -0.06814 0 3.865821 0 0 -0.0791 0 3.88869 0 0 -0.001867 -0.06151 0 3.850755 0
76
+ C C28 1 0.54091114 0.26954338 0.89021915 1 0 0.661543 0 3.959398 0 0 0.621547 0 4.249151 0 0 0.654836 0 4.242462 0 0 0.183244 0.59899 0 4.252641 0
77
+ C C29 1 0.95908820 0.73045496 0.39021870 1 0 0.661489 0 3.959572 0 0 0.621505 0 4.249299 0 0 0.654794 0 4.242613 0 0 0.183237 0.598943 0 4.252788 0
78
+ C C30 1 0.45908720 0.73045764 0.10978122 1 0 0.661414 0 3.959599 0 0 0.621445 0 4.249307 0 0 0.654734 0 4.242624 0 0 0.183203 0.598886 0 4.252797 0
79
+ C C31 1 0.04091150 0.26954234 0.60978051 1 0 0.661517 0 3.959566 0 0 0.621508 0 4.24933 0 0 0.654798 0 4.242642 0 0 0.183234 0.598952 0 4.252817 0
80
+ C C32 1 0.37325796 0.31021261 0.02291138 1 0 0.156622 0 3.613301 0 0 0.162453 0 3.856867 0 0 0.169243 0 3.877509 0 0 0.032648 0.158124 0 3.842813 0
81
+ C C33 1 0.12674222 0.68978706 0.52291158 1 0 0.156587 0 3.613269 0 0 0.162429 0 3.856834 0 0 0.169217 0 3.877477 0 0 0.032653 0.158102 0 3.842779 0
82
+ C C34 1 0.62674174 0.68978470 0.97708841 1 0 0.156592 0 3.613209 0 0 0.162412 0 3.856792 0 0 0.169201 0 3.877433 0 0 0.03267 0.158085 0 3.842738 0
83
+ C C35 1 0.87326033 0.31021397 0.47708762 1 0 0.156549 0 3.61338 0 0 0.1624 0 3.856921 0 0 0.169189 0 3.877563 0 0 0.032645 0.158072 0 3.842865 0
84
+ C C36 1 0.66965482 0.16023933 0.01482076 1 0 -0.069779 0 3.656458 0 0 -0.110935 0 3.916882 0 0 -0.106074 0 3.932818 0 0 -0.056427 -0.11389 0 3.90704 0
85
+ C C37 1 0.83034351 0.83976011 0.51482222 1 0 -0.069827 0 3.65644 0 0 -0.111017 0 3.916863 0 0 -0.106153 0 3.932796 0 0 -0.056416 -0.113956 0 3.907005 0
86
+ C C38 1 0.33034209 0.83975921 0.98517845 1 0 -0.069893 0 3.656496 0 0 -0.111068 0 3.916899 0 0 -0.106207 0 3.93284 0 0 -0.056441 -0.114013 0 3.907049 0
87
+ C C39 1 0.16965764 0.16024092 0.48517816 1 0 -0.069812 0 3.656485 0 0 -0.110997 0 3.916911 0 0 -0.106135 0 3.932847 0 0 -0.056432 -0.113946 0 3.907069 0
88
+ C C40 1 0.38139125 0.28407548 0.10473704 1 0 0.025189 0 3.613286 0 0 0.019127 0 3.864016 0 0 0.013121 0 3.884791 0 0 0.090601 0.022685 0 3.850135 0
89
+ C C41 1 0.11860884 0.71592325 0.60473727 1 0 0.025236 0 3.613201 0 0 0.019152 0 3.863946 0 0 0.013141 0 3.884727 0 0 0.090594 0.022708 0 3.850068 0
90
+ C C42 1 0.61860706 0.71592307 0.89526275 1 0 0.02518 0 3.613246 0 0 0.019143 0 3.863973 0 0 0.013135 0 3.884752 0 0 0.090575 0.022701 0 3.850091 0
91
+ C C43 1 0.88139510 0.28407654 0.39526194 1 0 0.025205 0 3.613301 0 0 0.019161 0 3.864037 0 0 0.013153 0 3.884808 0 0 0.090595 0.022717 0 3.850156 0
92
+ C C44 1 0.66798202 0.13744521 0.09555407 1 0 0.09269 0 3.70057 0 0 0.081775 0 3.961197 0 0 0.07666 0 3.983014 0 0 0.085801 0.079529 0 3.943713 0
93
+ C C45 1 0.83201762 0.86255330 0.59555438 1 0 0.092749 0 3.700638 0 0 0.081848 0 3.961227 0 0 0.076731 0 3.983042 0 0 0.085806 0.079606 0 3.943741 0
94
+ C C46 1 0.33201490 0.86255458 0.90444630 1 0 0.092689 0 3.700775 0 0 0.081849 0 3.961248 0 0 0.076734 0 3.983067 0 0 0.085861 0.079586 0 3.943763 0
95
+ C C47 1 0.16798352 0.13744649 0.40444599 1 0 0.092766 0 3.700643 0 0 0.081893 0 3.961191 0 0 0.076775 0 3.983007 0 0 0.085861 0.079634 0 3.943717 0
96
+ C C48 1 0.22066578 0.40935090 0.98579496 1 0 -0.360715 0 3.730796 0 0 -0.451146 0 3.978675 0 0 -0.453986 0 3.986508 0 0 -0.248119 -0.448882 0 3.973005 0
97
+ C C49 1 0.27933396 0.59064923 0.48579500 1 0 -0.360797 0 3.730866 0 0 -0.451244 0 3.978741 0 0 -0.454083 0 3.986574 0 0 -0.24816 -0.448979 0 3.973063 0
98
+ C C50 1 0.77933674 0.59064641 0.01420542 1 0 -0.360697 0 3.730866 0 0 -0.451133 0 3.978744 0 0 -0.453972 0 3.986577 0 0 -0.248157 -0.44887 0 3.97307 0
99
+ C C51 1 0.72066579 0.40935179 0.51420479 1 0 -0.3608 0 3.730952 0 0 -0.451249 0 3.978816 0 0 -0.45409 0 3.98665 0 0 -0.248176 -0.448987 0 3.973149 0
100
+ C C52 1 0.52616622 0.20091458 0.14212968 1 0 -0.09238 0 3.660809 0 0 -0.132467 0 3.923254 0 0 -0.12657 0 3.935949 0 0 -0.053063 -0.136214 0 3.915643 0
101
+ C C53 1 0.97383337 0.79908409 0.64212991 1 0 -0.092391 0 3.6608 0 0 -0.132469 0 3.923242 0 0 -0.126569 0 3.935934 0 0 -0.053041 -0.13622 0 3.915641 0
102
+ C C54 1 0.47383069 0.79908397 0.85787070 1 0 -0.092305 0 3.6607 0 0 -0.132458 0 3.923174 0 0 -0.126563 0 3.935871 0 0 -0.053075 -0.136209 0 3.915577 0
103
+ C C55 1 0.02617057 0.20091569 0.35786929 1 0 -0.092354 0 3.660712 0 0 -0.13254 0 3.923216 0 0 -0.126636 0 3.935901 0 0 -0.053107 -0.136286 0 3.91561 0
104
+ N N56 1 0.81972178 0.04577364 0.13271969 1 0 0.474598 0 3.965046 0 0 0.514983 0 4.249967 0 0 0.535827 0 4.25999 0 0 0.040357 0.51946 0 4.214526 0
105
+ N N57 1 0.68027783 0.95422623 0.63272010 1 0 0.474597 0 3.965126 0 0 0.51499 0 4.250017 0 0 0.535832 0 4.260043 0 0 0.040354 0.519452 0 4.214598 0
106
+ N N58 1 0.18027514 0.95422614 0.86728010 1 0 0.474539 0 3.965179 0 0 0.515035 0 4.249909 0 0 0.535879 0 4.259934 0 0 0.040406 0.51956 0 4.214421 0
107
+ N N59 1 0.31972471 0.04577355 0.36727969 1 0 0.474423 0 3.9651 0 0 0.514929 0 4.249837 0 0 0.535771 0 4.259867 0 0 0.040372 0.519425 0 4.214401 0
108
+ N N60 1 0.23386500 0.34690295 0.15674281 1 0 0.526507 0 3.873654 0 0 0.552009 0 4.172155 0 0 0.574325 0 4.179169 0 0 0.052082 0.536947 0 4.1676 0
109
+ N N61 1 0.26613506 0.65309721 0.65674295 1 0 0.526538 0 3.873585 0 0 0.552042 0 4.172093 0 0 0.57436 0 4.179105 0 0 0.052114 0.536982 0 4.167537 0
110
+ N N62 1 0.76613471 0.65309560 0.84325698 1 0 0.526431 0 3.873769 0 0 0.551921 0 4.172292 0 0 0.574238 0 4.179307 0 0 0.052062 0.536861 0 4.167733 0
111
+ N N63 1 0.73386608 0.34690258 0.34325742 1 0 0.526419 0 3.873844 0 0 0.5519 0 4.172367 0 0 0.574216 0 4.179384 0 0 0.052042 0.536839 0 4.167809 0
112
+ O O64 1 0.39168487 0.26048840 0.84986771 1 0 -0.73052 0 1.97932 0 0 -0.685733 0 2.218106 0 0 -0.712121 0 2.211299 0 0 -0.478432 -0.66687 0 2.222372 0
113
+ O O65 1 0.10831500 0.73951247 0.34986791 1 0 -0.730517 0 1.979378 0 0 -0.685739 0 2.218169 0 0 -0.71213 0 2.211364 0 0 -0.478447 -0.666875 0 2.222431 0
114
+ O O66 1 0.60831486 0.73951139 0.15013266 1 0 -0.730434 0 1.979296 0 0 -0.68567 0 2.218086 0 0 -0.712059 0 2.211284 0 0 -0.478408 -0.666804 0 2.22235 0
115
+ O O67 1 0.89168614 0.26048855 0.65013188 1 0 -0.730465 0 1.979319 0 0 -0.685687 0 2.218136 0 0 -0.712074 0 2.21133 0 0 -0.478423 -0.666823 0 2.222401 0
116
+ O O68 1 0.28048715 0.39127593 0.22354472 1 0 -0.38271 0 1.794119 0 0 -0.376765 0 2.030205 0 0 -0.388907 0 2.024654 0 0 -0.143666 -0.368671 0 2.03415 0
117
+ O O69 1 0.21951285 0.60872447 0.72354484 1 0 -0.382754 0 1.79414 0 0 -0.3768 0 2.030207 0 0 -0.388942 0 2.024654 0 0 -0.14368 -0.368701 0 2.034153 0
118
+ O O70 1 0.71951120 0.60872633 0.77645448 1 0 -0.382702 0 1.794101 0 0 -0.376745 0 2.030168 0 0 -0.388885 0 2.024614 0 0 -0.143675 -0.368652 0 2.034122 0
119
+ O O71 1 0.78048544 0.39127160 0.27645436 1 0 -0.382698 0 1.794129 0 0 -0.376736 0 2.0302 0 0 -0.388881 0 2.024652 0 0 -0.143653 -0.368636 0 2.034134 0
120
+ O O72 1 0.70546647 0.29343125 0.86403140 1 0 -0.720039 0 1.949476 0 0 -0.679137 0 2.187545 0 0 -0.704916 0 2.179265 0 0 -0.449417 -0.660299 0 2.192259 0
121
+ O O73 1 0.79453429 0.70656576 0.36403154 1 0 -0.720005 0 1.949556 0 0 -0.67912 0 2.187656 0 0 -0.704883 0 2.179345 0 0 -0.449406 -0.660282 0 2.192367 0
122
+ O O74 1 0.29453049 0.70657225 0.13596781 1 0 -0.720007 0 1.949565 0 0 -0.679109 0 2.187622 0 0 -0.704884 0 2.179338 0 0 -0.449396 -0.660268 0 2.192332 0
123
+ O O75 1 0.20546820 0.29342906 0.63596708 1 0 -0.720015 0 1.94955 0 0 -0.67911 0 2.187637 0 0 -0.704881 0 2.179345 0 0 -0.449385 -0.660271 0 2.19235 0
124
+ O O76 1 0.06998747 0.35128386 0.13179018 1 0 -0.364863 0 1.770711 0 0 -0.339396 0 1.980996 0 0 -0.353118 0 1.979078 0 0 -0.130344 -0.330298 0 1.982649 0
125
+ O O77 1 0.43001263 0.64871745 0.63178971 1 0 -0.364884 0 1.770693 0 0 -0.339404 0 1.980961 0 0 -0.353127 0 1.979042 0 0 -0.130357 -0.330304 0 1.982614 0
126
+ O O78 1 0.93000943 0.64871345 0.86821077 1 0 -0.364835 0 1.770901 0 0 -0.33935 0 1.981164 0 0 -0.353072 0 1.979246 0 0 -0.130313 -0.330249 0 1.982815 0
127
+ O O79 1 0.56999134 0.35128482 0.36821124 1 0 -0.364841 0 1.770913 0 0 -0.339348 0 1.98119 0 0 -0.353069 0 1.979274 0 0 -0.130317 -0.330251 0 1.982842 0
128
+ O O80 1 0.82347317 0.03869678 0.20534083 1 0 -0.354148 0 1.782674 0 0 -0.344958 0 1.995693 0 0 -0.356865 0 1.991253 0 0 -0.137603 -0.343431 0 1.990031 0
129
+ O O81 1 0.67652778 0.96130336 0.70534066 1 0 -0.354147 0 1.782697 0 0 -0.344963 0 1.995709 0 0 -0.356868 0 1.991271 0 0 -0.13761 -0.34343 0 1.990056 0
130
+ O O82 1 0.17652374 0.96130176 0.79465954 1 0 -0.354125 0 1.782694 0 0 -0.344988 0 1.995668 0 0 -0.356895 0 1.991228 0 0 -0.137643 -0.34348 0 1.989993 0
131
+ O O83 1 0.32347756 0.03869518 0.29465913 1 0 -0.354078 0 1.782658 0 0 -0.344947 0 1.995646 0 0 -0.356854 0 1.991209 0 0 -0.137645 -0.343425 0 1.989981 0
132
+ O O84 1 0.93715120 0.97853328 0.08972404 1 0 -0.358443 0 1.789284 0 0 -0.349689 0 2.00594 0 0 -0.361557 0 2.001669 0 0 -0.137952 -0.348247 0 2.000056 0
133
+ O O85 1 0.56284986 0.02146644 0.58972370 1 0 -0.358447 0 1.789343 0 0 -0.349694 0 2.005992 0 0 -0.36157 0 2.001741 0 0 -0.137954 -0.348244 0 2.000112 0
134
+ O O86 1 0.06284713 0.02146651 0.91027575 1 0 -0.358393 0 1.789326 0 0 -0.349707 0 2.005952 0 0 -0.361573 0 2.001677 0 0 -0.137965 -0.34828 0 2.000048 0
135
+ O O87 1 0.43715409 0.97853458 0.41027667 1 0 -0.358341 0 1.789244 0 0 -0.349648 0 2.005879 0 0 -0.361518 0 2.001615 0 0 -0.137942 -0.34821 0 1.999992 0
qmof_database/relaxed_structures/qmof-31d6986.cif ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH9C10I2N5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.35122828
5
+ _cell_length_b 14.30248979
6
+ _cell_length_c 17.51554248
7
+ _cell_angle_alpha 89.99930211
8
+ _cell_angle_beta 89.99696831
9
+ _cell_angle_gamma 107.79562311
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH9C10I2N5
12
+ _chemical_formula_sum 'Cd4 H36 C40 I8 N20'
13
+ _cell_volume 1753.48384799
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.19209611 0.57352837 0.24728293 1 0 0.763126 0 2.153344 0 0 0.600436 0 2.624986 0 0 0.647132 0 2.587751 0 0 0.520962 0.568492 0 2.649465 0
49
+ Cd Cd1 1 0.80790827 0.92646716 0.74728415 1 0 0.763321 0 2.153025 0 0 0.600613 0 2.624715 0 0 0.647312 0 2.587465 0 0 0.520995 0.568658 0 2.649211 0
50
+ Cd Cd2 1 0.80791687 0.42647492 0.75272845 1 0 0.763113 0 2.153389 0 0 0.600403 0 2.62508 0 0 0.647108 0 2.587826 0 0 0.520941 0.568452 0 2.649574 0
51
+ Cd Cd3 1 0.19210211 0.07353313 0.25270554 1 0 0.763325 0 2.153027 0 0 0.600589 0 2.624774 0 0 0.647293 0 2.587517 0 0 0.521002 0.568636 0 2.649269 0
52
+ H H4 1 0.65823762 0.39186285 0.45296743 1 0 0.320655 0 0.843515 0 0 0.315483 0 0.883087 0 0 0.32149 0 0.879747 0 0 0.343764 0.311209 0 0.885585 0
53
+ H H5 1 0.34171520 0.10813404 0.95294344 1 0 0.320635 0 0.843351 0 0 0.315397 0 0.883048 0 0 0.321403 0 0.879706 0 0 0.343857 0.311126 0 0.885551 0
54
+ H H6 1 0.34175675 0.60812517 0.54704566 1 0 0.32075 0 0.843594 0 0 0.315518 0 0.883207 0 0 0.321527 0 0.879865 0 0 0.343928 0.311246 0 0.885704 0
55
+ H H7 1 0.65827544 0.89186810 0.04704909 1 0 0.320605 0 0.843517 0 0 0.315379 0 0.883162 0 0 0.321385 0 0.879822 0 0 0.343878 0.311107 0 0.885658 0
56
+ H H8 1 0.17019928 0.74178756 0.38850308 1 0 0.105897 0 0.957853 0 0 0.116206 0 1.018561 0 0 0.118757 0 1.0175 0 0 0.099168 0.114357 0 1.019398 0
57
+ H H9 1 0.82980223 0.75820243 0.88850914 1 0 0.10604 0 0.957938 0 0 0.116356 0 1.018595 0 0 0.118906 0 1.017538 0 0 0.099203 0.114507 0 1.019432 0
58
+ H H10 1 0.82975985 0.25821440 0.61149174 1 0 0.105919 0 0.957773 0 0 0.116291 0 1.018409 0 0 0.118845 0 1.017348 0 0 0.099198 0.114441 0 1.019246 0
59
+ H H11 1 0.17019558 0.24179721 0.11148910 1 0 0.105865 0 0.957688 0 0 0.116154 0 1.018418 0 0 0.118704 0 1.017361 0 0 0.099115 0.114308 0 1.019251 0
60
+ H H12 1 0.05872746 0.81959213 0.49975938 1 0 0.098063 0 0.964807 0 0 0.106278 0 1.028189 0 0 0.10956 0 1.026488 0 0 0.088992 0.103848 0 1.029584 0
61
+ H H13 1 0.94127703 0.68039704 0.99976951 1 0 0.098094 0 0.96451 0 0 0.106343 0 1.027884 0 0 0.109631 0 1.02618 0 0 0.089024 0.10391 0 1.029278 0
62
+ H H14 1 0.94123691 0.18039937 0.50023145 1 0 0.098114 0 0.964477 0 0 0.106308 0 1.027917 0 0 0.109594 0 1.026215 0 0 0.088944 0.103867 0 1.029319 0
63
+ H H15 1 0.05872478 0.31960567 0.00022817 1 0 0.098133 0 0.964412 0 0 0.106355 0 1.027825 0 0 0.109645 0 1.026119 0 0 0.08901 0.103922 0 1.02922 0
64
+ H H16 1 0.80405952 0.72303381 0.58394299 1 0 0.079699 0 0.981015 0 0 0.089723 0 1.045344 0 0 0.091673 0 1.045396 0 0 0.090209 0.088299 0 1.045375 0
65
+ H H17 1 0.19596277 0.77696364 0.08393937 1 0 0.079782 0 0.980656 0 0 0.089773 0 1.04505 0 0 0.091726 0 1.045101 0 0 0.090203 0.088349 0 1.045074 0
66
+ H H18 1 0.19595111 0.27695719 0.41605411 1 0 0.079764 0 0.980572 0 0 0.08975 0 1.044967 0 0 0.091712 0 1.045016 0 0 0.090185 0.088325 0 1.044992 0
67
+ H H19 1 0.80403855 0.22304119 0.91605545 1 0 0.079766 0 0.980623 0 0 0.08974 0 1.045036 0 0 0.0917 0 1.045083 0 0 0.090159 0.088316 0 1.045061 0
68
+ H H20 1 0.65246969 0.54151895 0.56480788 1 0 0.105031 0 0.971497 0 0 0.108557 0 1.046608 0 0 0.11223 0 1.044296 0 0 0.090121 0.105899 0 1.048351 0
69
+ H H21 1 0.34752099 0.95848529 0.06479019 1 0 0.10486 0 0.971604 0 0 0.108411 0 1.046706 0 0 0.112076 0 1.044389 0 0 0.090089 0.105757 0 1.048439 0
70
+ H H22 1 0.34753359 0.45847740 0.43519893 1 0 0.104939 0 0.971653 0 0 0.108408 0 1.046837 0 0 0.112073 0 1.04452 0 0 0.090103 0.105754 0 1.048572 0
71
+ H H23 1 0.65247335 0.04151918 0.93520748 1 0 0.104908 0 0.971604 0 0 0.108445 0 1.04671 0 0 0.112115 0 1.044396 0 0 0.090103 0.105787 0 1.04845 0
72
+ H H24 1 0.69280225 0.30734880 0.32656835 1 0 0.111665 0 0.908752 0 0 0.127959 0 0.963319 0 0 0.129628 0 0.962084 0 0 0.126185 0.126785 0 0.964125 0
73
+ H H25 1 0.30714620 0.19265070 0.82654133 1 0 0.111691 0 0.908929 0 0 0.127925 0 0.963584 0 0 0.12959 0 0.962354 0 0 0.126125 0.126752 0 0.964389 0
74
+ H H26 1 0.30718767 0.69264830 0.67344360 1 0 0.111719 0 0.908877 0 0 0.12795 0 0.963541 0 0 0.129619 0 0.962304 0 0 0.126186 0.126775 0 0.964354 0
75
+ H H27 1 0.69285436 0.80733907 0.17344093 1 0 0.111749 0 0.908687 0 0 0.128023 0 0.963388 0 0 0.129691 0 0.962156 0 0 0.126167 0.126851 0 0.964192 0
76
+ H H28 1 0.78141993 0.39542523 0.25245781 1 0 0.110424 0 0.938221 0 0 0.117002 0 1.012507 0 0 0.119955 0 1.009453 0 0 0.110904 0.114872 0 1.014643 0
77
+ H H29 1 0.21854368 0.10456782 0.75243951 1 0 0.110383 0 0.938416 0 0 0.116872 0 1.012822 0 0 0.119815 0 1.009768 0 0 0.110884 0.114744 0 1.014956 0
78
+ H H30 1 0.21858056 0.60457097 0.74755186 1 0 0.110428 0 0.938274 0 0 0.116935 0 1.012636 0 0 0.119876 0 1.009594 0 0 0.110915 0.114804 0 1.014776 0
79
+ H H31 1 0.78144348 0.89541268 0.24754960 1 0 0.11042 0 0.938268 0 0 0.117025 0 1.012601 0 0 0.119972 0 1.009552 0 0 0.110924 0.114895 0 1.014734 0
80
+ H H32 1 0.84748858 0.17337252 0.30644124 1 0 0.105953 0 0.955549 0 0 0.111334 0 1.025661 0 0 0.114926 0 1.020579 0 0 0.127035 0.10869 0 1.029246 0
81
+ H H33 1 0.15245466 0.32661798 0.80642134 1 0 0.105832 0 0.955658 0 0 0.111245 0 1.025642 0 0 0.114843 0 1.02056 0 0 0.126969 0.1086 0 1.029227 0
82
+ H H34 1 0.15252538 0.82662652 0.69357128 1 0 0.105992 0 0.955546 0 0 0.111365 0 1.025627 0 0 0.114961 0 1.020541 0 0 0.126966 0.108708 0 1.029218 0
83
+ H H35 1 0.84755209 0.67337354 0.19358376 1 0 0.105815 0 0.955694 0 0 0.111228 0 1.025697 0 0 0.114819 0 1.020625 0 0 0.126977 0.108584 0 1.029285 0
84
+ H H36 1 0.39455425 0.35104587 0.24123756 1 0 0.097566 0 0.921491 0 0 0.108178 0 0.98179 0 0 0.110474 0 0.978804 0 0 0.135303 0.10645 0 0.983947 0
85
+ H H37 1 0.60539282 0.14892019 0.74125280 1 0 0.097305 0 0.92154 0 0 0.107928 0 0.981857 0 0 0.110229 0 0.978876 0 0 0.135197 0.106202 0 0.984012 0
86
+ H H38 1 0.60544564 0.64894888 0.75875726 1 0 0.097334 0 0.921668 0 0 0.107991 0 0.981917 0 0 0.110284 0 0.978939 0 0 0.135237 0.106265 0 0.984074 0
87
+ H H39 1 0.39460873 0.85109181 0.25873916 1 0 0.097302 0 0.921591 0 0 0.107945 0 0.981885 0 0 0.110244 0 0.978907 0 0 0.135224 0.106219 0 0.98404 0
88
+ C C40 1 0.96558588 0.59926388 0.41216300 1 0 0.146167 0 3.812203 0 0 0.145112 0 4.057439 0 0 0.148321 0 4.080862 0 0 0.080524 0.142855 0 4.041781 0
89
+ C C41 1 0.03443818 0.90073518 0.91215121 1 0 0.146626 0 3.811819 0 0 0.145443 0 4.057186 0 0 0.148654 0 4.080609 0 0 0.080598 0.143183 0 4.041533 0
90
+ C C42 1 0.03442872 0.40074664 0.58784210 1 0 0.146318 0 3.812407 0 0 0.145229 0 4.057694 0 0 0.148433 0 4.081115 0 0 0.080607 0.142973 0 4.042033 0
91
+ C C43 1 0.96555861 0.09925869 0.08784532 1 0 0.146406 0 3.812225 0 0 0.145306 0 4.057516 0 0 0.148518 0 4.080941 0 0 0.080621 0.143048 0 4.041859 0
92
+ C C44 1 0.05782680 0.69893960 0.42619056 1 0 -0.13355 0 3.737757 0 0 -0.153164 0 3.985952 0 0 -0.155427 0 4.00629 0 0 -0.097425 -0.151583 0 3.972218 0
93
+ C C45 1 0.94215546 0.80106194 0.92619130 1 0 -0.134094 0 3.737878 0 0 -0.153668 0 3.986095 0 0 -0.155936 0 4.006438 0 0 -0.097503 -0.152093 0 3.972379 0
94
+ C C46 1 0.94215931 0.30107805 0.57380997 1 0 -0.133803 0 3.738039 0 0 -0.153467 0 3.986227 0 0 -0.155732 0 4.006573 0 0 -0.097525 -0.151892 0 3.972501 0
95
+ C C47 1 0.05782616 0.19892829 0.07380809 1 0 -0.133822 0 3.73785 0 0 -0.153411 0 3.98608 0 0 -0.155678 0 4.006425 0 0 -0.097477 -0.151832 0 3.97235 0
96
+ C C48 1 0.99623736 0.74125623 0.48862993 1 0 -0.075963 0 3.776162 0 0 -0.090688 0 4.028688 0 0 -0.093611 0 4.051357 0 0 -0.102616 -0.088677 0 4.013363 0
97
+ C C49 1 0.00378384 0.75874340 0.98862217 1 0 -0.075627 0 3.775501 0 0 -0.090357 0 4.02797 0 0 -0.093279 0 4.050637 0 0 -0.102501 -0.088344 0 4.012633 0
98
+ C C50 1 0.00375060 0.25874935 0.51137231 1 0 -0.075891 0 3.775549 0 0 -0.090587 0 4.028042 0 0 -0.093515 0 4.050724 0 0 -0.102457 -0.08857 0 4.012698 0
99
+ C C51 1 0.99621785 0.24125573 0.01137722 1 0 -0.075745 0 3.775528 0 0 -0.090461 0 4.027995 0 0 -0.093385 0 4.050666 0 0 -0.102482 -0.088446 0 4.01266 0
100
+ C C52 1 0.84952268 0.68550696 0.53695242 1 0 -0.071243 0 3.79392 0 0 -0.091375 0 4.054166 0 0 -0.093194 0 4.077531 0 0 -0.10663 -0.090014 0 4.038144 0
101
+ C C53 1 0.15048925 0.81451346 0.03694826 1 0 -0.071691 0 3.793929 0 0 -0.091852 0 4.054289 0 0 -0.093677 0 4.077663 0 0 -0.106791 -0.090477 0 4.038242 0
102
+ C C54 1 0.15049465 0.31451014 0.46304925 1 0 -0.071451 0 3.793602 0 0 -0.091558 0 4.05387 0 0 -0.093391 0 4.077247 0 0 -0.106694 -0.090183 0 4.037821 0
103
+ C C55 1 0.84951007 0.18548984 0.96304713 1 0 -0.071631 0 3.793807 0 0 -0.091744 0 4.054104 0 0 -0.093577 0 4.077487 0 0 -0.106738 -0.090369 0 4.038057 0
104
+ C C56 1 0.76161538 0.58527979 0.52600143 1 0 -0.165347 0 3.759181 0 0 -0.184856 0 4.020029 0 0 -0.188093 0 4.039559 0 0 -0.108306 -0.182569 0 4.006809 0
105
+ C C57 1 0.23838273 0.91473022 0.02597644 1 0 -0.164912 0 3.759666 0 0 -0.18442 0 4.020473 0 0 -0.187636 0 4.039992 0 0 -0.108234 -0.182136 0 4.007241 0
106
+ C C58 1 0.23839685 0.41473490 0.47401223 1 0 -0.165171 0 3.75947 0 0 -0.184628 0 4.020277 0 0 -0.187847 0 4.0398 0 0 -0.108266 -0.182344 0 4.007047 0
107
+ C C59 1 0.76160101 0.08526513 0.97401952 1 0 -0.165073 0 3.759676 0 0 -0.184576 0 4.020466 0 0 -0.1878 0 4.039994 0 0 -0.108248 -0.182289 0 4.007235 0
108
+ C C60 1 0.82136403 0.54377882 0.46229471 1 0 0.163611 0 3.793573 0 0 0.154589 0 4.043307 0 0 0.158745 0 4.064779 0 0 0.088199 0.151695 0 4.028908 0
109
+ C C61 1 0.17862166 0.95623905 0.96229044 1 0 0.162947 0 3.79367 0 0 0.154017 0 4.043414 0 0 0.158167 0 4.064889 0 0 0.088017 0.151126 0 4.029014 0
110
+ C C62 1 0.17864982 0.45624310 0.53771438 1 0 0.163278 0 3.793867 0 0 0.154271 0 4.043537 0 0 0.15843 0 4.065007 0 0 0.088044 0.151379 0 4.029137 0
111
+ C C63 1 0.82137045 0.04375673 0.03770894 1 0 0.16325 0 3.793867 0 0 0.154259 0 4.043582 0 0 0.158409 0 4.065058 0 0 0.088066 0.15137 0 4.02918 0
112
+ C C64 1 0.85701553 0.45210562 0.36396959 1 0 0.383227 0 3.700042 0 0 0.35167 0 3.985374 0 0 0.369611 0 3.996958 0 0 0.228143 0.34002 0 3.976882 0
113
+ C C65 1 0.14295493 0.04786964 0.86396507 1 0 0.383629 0 3.700512 0 0 0.35204 0 3.985889 0 0 0.369973 0 3.997473 0 0 0.228352 0.340392 0 3.977398 0
114
+ C C66 1 0.14297359 0.54786640 0.63602523 1 0 0.383702 0 3.700989 0 0 0.351943 0 3.986567 0 0 0.369851 0 3.99819 0 0 0.228401 0.340263 0 3.978133 0
115
+ C C67 1 0.85704125 0.95212277 0.13602633 1 0 0.383539 0 3.701046 0 0 0.35211 0 3.986301 0 0 0.370045 0 3.997886 0 0 0.228372 0.340442 0 3.977843 0
116
+ C C68 1 0.81500212 0.36896841 0.30848325 1 0 -0.114625 0 3.659146 0 0 -0.189296 0 3.903254 0 0 -0.187243 0 3.909291 0 0 -0.034215 -0.190368 0 3.89881 0
117
+ C C69 1 0.18498479 0.13101926 0.80847226 1 0 -0.11455 0 3.658615 0 0 -0.189118 0 3.90284 0 0 -0.187047 0 3.90887 0 0 -0.034138 -0.190189 0 3.898393 0
118
+ C C70 1 0.18502602 0.63101204 0.69151443 1 0 -0.114532 0 3.658209 0 0 -0.189068 0 3.902595 0 0 -0.18699 0 3.908634 0 0 -0.034204 -0.190155 0 3.898185 0
119
+ C C71 1 0.81500925 0.86898449 0.19151400 1 0 -0.114638 0 3.658457 0 0 -0.189515 0 3.90296 0 0 -0.187458 0 3.908999 0 0 -0.034304 -0.190576 0 3.898517 0
120
+ C C72 1 0.97052366 0.23552199 0.29261405 1 0 0.188324 0 3.634839 0 0 0.110284 0 3.901138 0 0 0.126033 0 3.910564 0 0 0.16214 0.100343 0 3.894409 0
121
+ C C73 1 0.02939342 0.26446041 0.79260279 1 0 0.188 0 3.635075 0 0 0.110124 0 3.901289 0 0 0.125871 0 3.910728 0 0 0.161938 0.100188 0 3.894548 0
122
+ C C74 1 0.02945448 0.76447308 0.70739390 1 0 0.188004 0 3.635074 0 0 0.110172 0 3.901304 0 0 0.125921 0 3.910749 0 0 0.16212 0.100233 0 3.894577 0
123
+ C C75 1 0.97061096 0.73553528 0.20739717 1 0 0.187859 0 3.635039 0 0 0.110005 0 3.901237 0 0 0.125755 0 3.910673 0 0 0.161865 0.100064 0 3.894502 0
124
+ C C76 1 0.24710894 0.32732916 0.26045487 1 0 0.204525 0 3.701817 0 0 0.146949 0 3.989553 0 0 0.160316 0 4.000736 0 0 0.149392 0.138337 0 3.981613 0
125
+ C C77 1 0.75282969 0.17264236 0.76045794 1 0 0.205028 0 3.701983 0 0 0.147421 0 3.989717 0 0 0.160781 0 4.000921 0 0 0.149488 0.138807 0 3.981768 0
126
+ C C78 1 0.75287916 0.67266355 0.73954852 1 0 0.204954 0 3.701691 0 0 0.147344 0 3.989432 0 0 0.160711 0 4.000632 0 0 0.149496 0.138725 0 3.981509 0
127
+ C C79 1 0.24717042 0.82735955 0.23953517 1 0 0.204887 0 3.702128 0 0 0.147264 0 3.989901 0 0 0.160625 0 4.001103 0 0 0.149437 0.138648 0 3.981954 0
128
+ I I80 1 0.99484476 0.50287463 0.11515101 1 0 -0.49958 0 0.978396 0 0 -0.448797 0 1.253193 0 0 -0.46848 0 1.23193 0 0 -0.288648 -0.434787 0 1.267477 0
129
+ I I81 1 0.00514507 0.99713674 0.61513993 1 0 -0.499651 0 0.978371 0 0 -0.448829 0 1.253148 0 0 -0.468499 0 1.231848 0 0 -0.288679 -0.434817 0 1.267432 0
130
+ I I82 1 0.00517369 0.49712536 0.88485923 1 0 -0.4996 0 0.978481 0 0 -0.448798 0 1.253282 0 0 -0.468477 0 1.232011 0 0 -0.288645 -0.434787 0 1.267572 0
131
+ I I83 1 0.99491773 0.00285478 0.38485775 1 0 -0.499657 0 0.978376 0 0 -0.448846 0 1.25318 0 0 -0.468514 0 1.23188 0 0 -0.288697 -0.434836 0 1.267464 0
132
+ I I84 1 0.54343415 0.63895612 0.31677343 1 0 -0.508894 0 0.994243 0 0 -0.463313 0 1.290148 0 0 -0.481542 0 1.270148 0 0 -0.278088 -0.450444 0 1.303607 0
133
+ I I85 1 0.45658369 0.86100453 0.81680733 1 0 -0.508938 0 0.99412 0 0 -0.463314 0 1.289996 0 0 -0.481554 0 1.270005 0 0 -0.278082 -0.450447 0 1.303456 0
134
+ I I86 1 0.45657911 0.36109082 0.68323738 1 0 -0.508872 0 0.994346 0 0 -0.46328 0 1.290269 0 0 -0.481514 0 1.27027 0 0 -0.278034 -0.450406 0 1.303729 0
135
+ I I87 1 0.54343715 0.13901775 0.18319092 1 0 -0.508944 0 0.994082 0 0 -0.463331 0 1.289994 0 0 -0.481566 0 1.269993 0 0 -0.278087 -0.450463 0 1.303455 0
136
+ N N88 1 0.98240899 0.53976962 0.35152272 1 0 -0.43453 0 3.142926 0 0 -0.374983 0 3.419875 0 0 -0.396056 0 3.434676 0 0 -0.350646 -0.360784 0 3.409527 0
137
+ N N89 1 0.01759316 0.96024004 0.85152491 1 0 -0.43481 0 3.14373 0 0 -0.375204 0 3.420746 0 0 -0.396277 0 3.435558 0 0 -0.350783 -0.361009 0 3.410402 0
138
+ N N90 1 0.01761520 0.46024425 0.64847381 1 0 -0.43451 0 3.143854 0 0 -0.374907 0 3.420895 0 0 -0.395963 0 3.435712 0 0 -0.350742 -0.360706 0 3.410563 0
139
+ N N91 1 0.98240575 0.03975895 0.14846991 1 0 -0.434582 0 3.143831 0 0 -0.37505 0 3.420775 0 0 -0.396108 0 3.435546 0 0 -0.350694 -0.360847 0 3.410433 0
140
+ N N92 1 0.75863189 0.45071236 0.43039629 1 0 -0.379249 0 3.361857 0 0 -0.328109 0 3.596312 0 0 -0.344793 0 3.607525 0 0 -0.372195 -0.316892 0 3.588557 0
141
+ N N93 1 0.24135095 0.04929385 0.93038039 1 0 -0.378923 0 3.36135 0 0 -0.32777 0 3.595871 0 0 -0.344447 0 3.607082 0 0 -0.372231 -0.316558 0 3.588123 0
142
+ N N94 1 0.24137332 0.54929196 0.56961338 1 0 -0.379229 0 3.362215 0 0 -0.327923 0 3.596702 0 0 -0.344604 0 3.607927 0 0 -0.372327 -0.316699 0 3.588964 0
143
+ N N95 1 0.75864606 0.95070718 0.06961558 1 0 -0.379023 0 3.362037 0 0 -0.327857 0 3.596485 0 0 -0.344534 0 3.607697 0 0 -0.372311 -0.316639 0 3.588743 0
144
+ N N96 1 0.97431863 0.32997483 0.29595051 1 0 0.059653 0 3.546104 0 0 0.179047 0 3.72335 0 0 0.168054 0 3.748779 0 0 -0.131337 0.184881 0 3.708465 0
145
+ N N97 1 0.02562687 0.17000463 0.79593412 1 0 0.059762 0 3.545281 0 0 0.179037 0 3.722597 0 0 0.168035 0 3.748031 0 0 -0.131244 0.184852 0 3.707751 0
146
+ N N98 1 0.02567743 0.67001400 0.70406487 1 0 0.059594 0 3.545643 0 0 0.178685 0 3.72318 0 0 0.16768 0 3.748613 0 0 -0.13137 0.184601 0 3.708149 0
147
+ N N99 1 0.97436882 0.82998990 0.20405327 1 0 0.05978 0 3.54514 0 0 0.179054 0 3.722562 0 0 0.168053 0 3.747999 0 0 -0.131203 0.184868 0 3.707716 0
148
+ N N100 1 0.14992130 0.38961905 0.27562500 1 0 -0.272029 0 3.020662 0 0 -0.244423 0 3.289188 0 0 -0.257432 0 3.305823 0 0 -0.222754 -0.235463 0 3.277817 0
149
+ N N101 1 0.85001744 0.11035419 0.77562372 1 0 -0.272383 0 3.020677 0 0 -0.244735 0 3.289325 0 0 -0.257748 0 3.305962 0 0 -0.222836 -0.235766 0 3.277949 0
150
+ N N102 1 0.85006341 0.61037205 0.72438181 1 0 -0.272226 0 3.020519 0 0 -0.244468 0 3.289125 0 0 -0.257482 0 3.305765 0 0 -0.222859 -0.235525 0 3.277763 0
151
+ N N103 1 0.14998256 0.88964413 0.22435797 1 0 -0.272264 0 3.020771 0 0 -0.244574 0 3.289366 0 0 -0.257587 0 3.306006 0 0 -0.222778 -0.235605 0 3.27799 0
152
+ N N104 1 0.14158913 0.23163826 0.27027646 1 0 -0.388633 0 3.204132 0 0 -0.319835 0 3.494455 0 0 -0.341083 0 3.507865 0 0 -0.348179 -0.305486 0 3.484733 0
153
+ N N105 1 0.85831948 0.26833646 0.77027091 1 0 -0.388345 0 3.204366 0 0 -0.319626 0 3.494731 0 0 -0.340866 0 3.508128 0 0 -0.347921 -0.305278 0 3.485009 0
154
+ N N106 1 0.85837955 0.76835704 0.72973092 1 0 -0.388613 0 3.204179 0 0 -0.319922 0 3.494634 0 0 -0.34114 0 3.507959 0 0 -0.348109 -0.305563 0 3.484881 0
155
+ N N107 1 0.14169199 0.73166317 0.22973361 1 0 -0.388213 0 3.204158 0 0 -0.319494 0 3.494494 0 0 -0.340729 0 3.507886 0 0 -0.347935 -0.305145 0 3.48477 0
qmof_database/relaxed_structures/qmof-324b117.cif ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H20PbC18(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.26947920
5
+ _cell_length_b 5.27445378
6
+ _cell_length_c 16.55863392
7
+ _cell_angle_alpha 102.41845250
8
+ _cell_angle_beta 101.46148318
9
+ _cell_angle_gamma 73.55364842
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H20PbC18(NO2)2
12
+ _chemical_formula_sum 'H20 Pb1 C18 N2 O4'
13
+ _cell_volume 426.37487310
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
+ H H0 1 0.13126283 0.59171437 0.11885103 1 0 0.3028 0 0.91051 0 0 0.287382 0 0.978418 0 0 0.295448 0 0.971715 0 0 0.289449 0.281621 0 0.983173 0
49
+ H H1 1 0.47092861 0.01030002 0.88094743 1 0 0.302478 0 0.911012 0 0 0.287285 0 0.978818 0 0 0.295377 0 0.972077 0 0 0.289009 0.281494 0 0.983626 0
50
+ H H2 1 0.13615630 0.90220227 0.16309258 1 0 0.28951 0 0.921317 0 0 0.279748 0 0.977209 0 0 0.286033 0 0.973584 0 0 0.289287 0.275283 0 0.979754 0
51
+ H H3 1 0.73678202 0.96992868 0.83666757 1 0 0.29053 0 0.919903 0 0 0.281032 0 0.975675 0 0 0.287324 0 0.972053 0 0 0.28952 0.276566 0 0.978215 0
52
+ H H4 1 0.66239936 0.68655592 0.10031777 1 0 0.070136 0 0.923283 0 0 0.085619 0 0.980672 0 0 0.087177 0 0.980175 0 0 0.115413 0.084474 0 0.981179 0
53
+ H H5 1 0.58427394 0.56084686 0.89973448 1 0 0.070292 0 0.922658 0 0 0.085911 0 0.980574 0 0 0.087533 0 0.97997 0 0 0.115188 0.084703 0 0.981158 0
54
+ H H6 1 0.56324138 0.83811506 0.24476128 1 0 0.087788 0 0.968017 0 0 0.101538 0 1.036526 0 0 0.103005 0 1.03609 0 0 0.094415 0.1004 0 1.036958 0
55
+ H H7 1 0.59058588 0.31461386 0.75535843 1 0 0.088418 0 0.967892 0 0 0.10249 0 1.035926 0 0 0.103936 0 1.035525 0 0 0.094574 0.101419 0 1.036262 0
56
+ H H8 1 0.85656208 0.57509100 0.23335685 1 0 0.091698 0 0.940803 0 0 0.107149 0 1.003192 0 0 0.108611 0 1.003127 0 0 0.094929 0.106067 0 1.003277 0
57
+ H H9 1 0.33849664 0.61880249 0.76653527 1 0 0.092636 0 0.940302 0 0 0.1081 0 1.002524 0 0 0.109517 0 1.002541 0 0 0.095433 0.107053 0 1.002561 0
58
+ H H10 1 0.28009624 0.62325611 0.30658477 1 0 0.092009 0 0.973578 0 0 0.103803 0 1.035466 0 0 0.106732 0 1.034174 0 0 0.09829 0.101678 0 1.036538 0
59
+ H H11 1 0.31262104 0.96826336 0.69408099 1 0 0.092014 0 0.971934 0 0 0.102716 0 1.035276 0 0 0.105568 0 1.03405 0 0 0.097816 0.100669 0 1.036268 0
60
+ H H12 1 0.55243261 0.89061961 0.41269597 1 0 0.078192 0 0.983057 0 0 0.089552 0 1.045096 0 0 0.091718 0 1.04468 0 0 0.095772 0.087995 0 1.045482 0
61
+ H H13 1 0.47102291 0.13442052 0.58784302 1 0 0.078591 0 0.982305 0 0 0.090574 0 1.043633 0 0 0.092708 0 1.04336 0 0 0.096087 0.089026 0 1.043932 0
62
+ H H14 1 0.35574006 0.37195311 0.46405992 1 0 0.087862 0 0.944589 0 0 0.103059 0 0.997706 0 0 0.105578 0 0.997266 0 0 0.100958 0.10127 0 0.998076 0
63
+ H H15 1 0.90046066 0.88676544 0.53621275 1 0 0.087013 0 0.944705 0 0 0.101982 0 0.998248 0 0 0.104422 0 0.997806 0 0 0.100878 0.100229 0 0.998599 0
64
+ H H16 1 0.88337868 0.58092466 0.41133952 1 0 0.073709 0 0.989057 0 0 0.085336 0 1.051496 0 0 0.087418 0 1.051137 0 0 0.093973 0.083831 0 1.051797 0
65
+ H H17 1 0.16310877 0.46719189 0.58804634 1 0 0.075463 0 0.987802 0 0 0.086449 0 1.051009 0 0 0.088621 0 1.050557 0 0 0.094494 0.084922 0 1.051344 0
66
+ H H18 1 0.61239066 0.31337064 0.30533442 1 0 0.093573 0 0.977836 0 0 0.103197 0 1.042103 0 0 0.105931 0 1.041387 0 0 0.097337 0.101232 0 1.042749 0
67
+ H H19 1 0.00420253 0.30209846 0.69413661 1 0 0.093811 0 0.97726 0 0 0.104073 0 1.040758 0 0 0.106846 0 1.039937 0 0 0.097357 0.102082 0 1.041449 0
68
+ Pb Pb20 1 0.02120815 0.02084805 0.99991531 1 0 1.200158 0 1.489068 0 0 1.018068 0 1.888357 0 0 1.070088 0 1.851166 0 0 0.60669 0.979753 0 1.91571 0
69
+ C C21 1 0.57677979 0.11165762 0.12502014 1 0 0.607564 0 3.904129 0 0 0.558602 0 4.210984 0 0 0.590326 0 4.207475 0 0 0.204525 0.537166 0 4.212314 0
70
+ C C22 1 0.98484635 0.44995977 0.87495010 1 0 0.605944 0 3.908662 0 0 0.557301 0 4.215504 0 0 0.589011 0 4.212005 0 0 0.203686 0.53586 0 4.216825 0
71
+ C C23 1 0.75921744 0.83645654 0.14253404 1 0 0.06773 0 3.61904 0 0 0.051258 0 3.858623 0 0 0.05044 0 3.873322 0 0 0.002047 0.05164 0 3.848485 0
72
+ C C24 1 0.69168694 0.61433286 0.85743163 1 0 0.069747 0 3.617989 0 0 0.052052 0 3.859286 0 0 0.051292 0 3.873935 0 0 0.002437 0.052437 0 3.84915 0
73
+ C C25 1 0.76973952 0.78979883 0.23205800 1 0 -0.199485 0 3.688098 0 0 -0.249307 0 3.93466 0 0 -0.250224 0 3.946136 0 0 -0.163951 -0.248429 0 3.926743 0
74
+ C C26 1 0.55475696 0.53370368 0.76794749 1 0 -0.202138 0 3.68971 0 0 -0.252415 0 3.936294 0 0 -0.253388 0 3.947884 0 0 -0.164906 -0.251535 0 3.928299 0
75
+ C C27 1 0.92910047 0.95110518 0.29810983 1 0 0.091913 0 3.756565 0 0 0.115179 0 3.989887 0 0 0.115153 0 4.014584 0 0 -0.016459 0.115135 0 3.973124 0
76
+ C C28 1 0.64915613 0.62617482 0.70191661 1 0 0.091692 0 3.757512 0 0 0.116477 0 3.988551 0 0 0.116495 0 4.013196 0 0 -0.016575 0.116397 0 3.971855 0
77
+ C C29 1 0.19430926 0.83428512 0.32947151 1 0 -0.137579 0 3.755323 0 0 -0.155614 0 3.99796 0 0 -0.158682 0 4.018962 0 0 -0.0968 -0.153476 0 3.98369 0
78
+ C C30 1 0.50027742 0.85983055 0.67087353 1 0 -0.136995 0 3.756482 0 0 -0.154638 0 3.999092 0 0 -0.157649 0 4.02009 0 0 -0.09655 -0.152566 0 3.984836 0
79
+ C C31 1 0.34621831 0.98353979 0.38938847 1 0 -0.068213 0 3.800014 0 0 -0.080706 0 4.048661 0 0 -0.082398 0 4.071058 0 0 -0.095291 -0.079448 0 4.033294 0
80
+ C C32 1 0.58815573 0.95183753 0.61101432 1 0 -0.06908 0 3.799645 0 0 -0.082015 0 4.048202 0 0 -0.083715 0 4.07053 0 0 -0.095404 -0.080745 0 4.032888 0
81
+ C C33 1 0.23554746 0.25306205 0.41870574 1 0 -0.085924 0 3.79268 0 0 -0.101237 0 4.043704 0 0 -0.103793 0 4.065371 0 0 -0.096031 -0.099456 0 4.028859 0
82
+ C C34 1 0.82779287 0.81175733 0.58142626 1 0 -0.083501 0 3.790348 0 0 -0.098683 0 4.041615 0 0 -0.101167 0 4.063353 0 0 -0.095498 -0.096906 0 4.026678 0
83
+ C C35 1 0.97071372 0.37078174 0.38853973 1 0 -0.066544 0 3.799989 0 0 -0.079633 0 4.048595 0 0 -0.081341 0 4.071379 0 0 -0.094275 -0.078329 0 4.032991 0
84
+ C C36 1 0.97644549 0.57716335 0.61123512 1 0 -0.069157 0 3.799837 0 0 -0.082137 0 4.048741 0 0 -0.083896 0 4.071452 0 0 -0.094742 -0.080833 0 4.033177 0
85
+ C C37 1 0.81888731 0.22154999 0.32890545 1 0 -0.127129 0 3.732784 0 0 -0.143944 0 3.974035 0 0 -0.147462 0 3.996172 0 0 -0.095596 -0.141542 0 3.959024 0
86
+ C C38 1 0.88819891 0.48495083 0.67085008 1 0 -0.128449 0 3.732989 0 0 -0.145887 0 3.973583 0 0 -0.149396 0 3.995688 0 0 -0.096503 -0.143484 0 3.958604 0
87
+ N N39 1 0.02620232 0.78929322 0.11919094 1 0 -0.65328 0 3.060128 0 0 -0.594343 0 3.28242 0 0 -0.61527 0 3.283852 0 0 -0.592619 -0.579449 0 3.281094 0
88
+ N N40 1 0.66831378 0.90476828 0.88064290 1 0 -0.654956 0 3.058533 0 0 -0.596392 0 3.280464 0 0 -0.617402 0 3.281917 0 0 -0.59219 -0.581436 0 3.27911 0
89
+ O O41 1 0.64318765 0.23022373 0.07536625 1 0 -0.653892 0 2.005286 0 0 -0.585949 0 2.253673 0 0 -0.615091 0 2.246323 0 0 -0.309688 -0.565237 0 2.257807 0
90
+ O O42 1 0.15388528 0.56668943 0.92451710 1 0 -0.652732 0 2.005853 0 0 -0.58455 0 2.253791 0 0 -0.613694 0 2.246442 0 0 -0.309369 -0.563826 0 2.257922 0
91
+ O O43 1 0.36050579 0.19846032 0.15545513 1 0 -0.64216 0 1.941142 0 0 -0.589314 0 2.170907 0 0 -0.613929 0 2.163395 0 0 -0.318818 -0.571916 0 2.175414 0
92
+ O O44 1 0.04097571 0.20303901 0.84456820 1 0 -0.642055 0 1.944436 0 0 -0.589166 0 2.174155 0 0 -0.613812 0 2.166657 0 0 -0.318297 -0.57179 0 2.17876 0
qmof_database/relaxed_structures/qmof-33386bb.cif ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C6(BrN4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.83463914
5
+ _cell_length_b 7.79221938
6
+ _cell_length_c 11.07428953
7
+ _cell_angle_alpha 98.30959266
8
+ _cell_angle_beta 89.99980579
9
+ _cell_angle_gamma 90.00042050
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C6(BrN4)2
12
+ _chemical_formula_sum 'Cu2 H20 C12 Br4 N16'
13
+ _cell_volume 583.59174187
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 0.00000293 0.00000260 0.00000116 1 0.669589 -0.534292 1.936527 -0.385 0.665789 -0.663394 2.317783 -0.514 0.764933 -0.766917 2.235181 -0.613 0.548499 0.61491 -0.586995 2.366882 -0.448
45
+ Cu Cu1 1 0.49999625 0.49998371 0.99999599 1 0.66964 0.534298 1.936532 0.385 0.665758 0.663388 2.317794 0.514 0.764947 0.766932 2.2352 0.613 0.548505 0.614924 0.586998 2.366868 0.448
46
+ H H2 1 0.45150500 0.99934466 0.11446275 1 0.127095 5.9e-05 0.963832 0.0 0.13488 -4.6e-05 1.029818 0.0 0.13949 -4.2e-05 1.023437 0.0 0.128545 0.131618 -5.9e-05 1.03396 0.0
47
+ H H3 1 0.95149516 0.50066420 0.88554167 1 0.127111 -6.3e-05 0.963722 0.0 0.134911 4.6e-05 1.029696 0.0 0.139521 4.2e-05 1.023314 0.0 0.128563 0.131645 5.9e-05 1.033839 0.0
48
+ H H4 1 0.54849467 0.00066429 0.88554722 1 0.12703 6.4e-05 0.963747 0.0 0.134849 -4.7e-05 1.029724 0.0 0.13946 -4.2e-05 1.02334 0.0 0.128557 0.131581 -5.9e-05 1.033867 0.0
49
+ H H5 1 0.04847963 0.49930829 0.11444668 1 0.126864 -5.9e-05 0.963552 0.0 0.134727 4.7e-05 1.029538 0.0 0.139339 4.2e-05 1.023163 0.0 0.128466 0.13146 6e-05 1.033681 0.0
50
+ H H6 1 0.53306598 0.26739886 0.41869194 1 0.086246 -7.5e-05 0.920658 0.0 0.097262 -6.9e-05 0.990602 0.0 0.098289 -6e-05 0.989526 0.0 0.114836 0.096515 -6.9e-05 0.991259 0.0
51
+ H H7 1 0.03309031 0.23261119 0.58131016 1 0.086305 7.5e-05 0.920569 0.0 0.097321 7e-05 0.990578 0.0 0.09835 6e-05 0.9895 0.0 0.114886 0.096572 6.9e-05 0.991237 0.0
52
+ H H8 1 0.46692930 0.73261002 0.58130899 1 0.086228 -7.5e-05 0.920627 0.0 0.097256 -7e-05 0.990622 0.0 0.098285 -6e-05 0.989546 0.0 0.114858 0.096511 -6.9e-05 0.991279 0.0
53
+ H H9 1 0.96692985 0.76738732 0.41869066 1 0.086256 7.7e-05 0.92064 0.0 0.097275 7e-05 0.990652 0.0 0.098303 6e-05 0.989575 0.0 0.114869 0.096525 6.9e-05 0.991312 0.0
54
+ H H10 1 0.66210300 0.13572117 0.29975619 1 0.094683 0.000546 0.956533 0.0 0.103545 0.000465 1.032417 0.0 0.106085 0.000371 1.029625 0.0 0.105598 0.101665 0.000509 1.034351 0.0
55
+ H H11 1 0.16211373 0.36429814 0.70024836 1 0.094686 -0.000547 0.956487 0.0 0.10358 -0.000465 1.032397 0.0 0.10612 -0.000371 1.029603 0.0 0.105582 0.101699 -0.000509 1.034335 0.0
56
+ H H12 1 0.33788643 0.86427733 0.70024373 1 0.094618 0.000544 0.956421 0.0 0.10354 0.000465 1.032307 0.0 0.106083 0.000371 1.029508 0.0 0.105597 0.101662 0.000509 1.034241 0.0
57
+ H H13 1 0.83788156 0.63571466 0.29975747 1 0.09459 -0.000545 0.95649 0.0 0.103502 -0.000465 1.032408 0.0 0.106042 -0.000371 1.029615 0.0 0.105579 0.101623 -0.00051 1.034346 0.0
58
+ H H14 1 0.72115304 0.03466259 0.49370955 1 0.072934 -8e-06 0.952523 0.0 0.084588 5e-06 1.02539 0.0 0.08558 4e-06 1.024873 0.0 0.092717 0.083876 -3e-06 1.025757 0.0
59
+ H H15 1 0.22116795 0.46534308 0.50628723 1 0.072905 4e-06 0.952502 0.0 0.084598 -6e-06 1.025372 0.0 0.085591 -4e-06 1.024856 0.0 0.092721 0.083882 3e-06 1.025731 0.0
60
+ H H16 1 0.27883785 0.96534110 0.50629087 1 0.072942 -5e-06 0.952462 0.0 0.08459 5e-06 1.02534 0.0 0.08558 4e-06 1.02482 0.0 0.092715 0.083883 -3e-06 1.025709 0.0
61
+ H H17 1 0.77885367 0.53465675 0.49371553 1 0.072942 6e-06 0.952549 0.0 0.084617 -6e-06 1.025398 0.0 0.085612 -4e-06 1.024883 0.0 0.09274 0.083906 3e-06 1.025766 0.0
62
+ H H18 1 0.59414368 0.87351501 0.39607720 1 0.077016 -5.4e-05 0.958053 0.0 0.091712 -7e-05 1.026364 0.0 0.0924 -5.3e-05 1.027027 0.0 0.092491 0.09112 -8.3e-05 1.025976 0.0
63
+ H H19 1 0.09415892 0.62649616 0.60391281 1 0.076896 4.9e-05 0.958127 0.0 0.091666 7e-05 1.026417 0.0 0.092354 5.3e-05 1.027082 0.0 0.092492 0.091067 8.3e-05 1.026027 0.0
64
+ H H20 1 0.40584721 0.12648739 0.60392310 1 0.07692 -5.2e-05 0.958185 0.0 0.091639 -7.1e-05 1.026477 0.0 0.092324 -5.3e-05 1.027137 0.0 0.092491 0.091051 -8.3e-05 1.026087 0.0
65
+ H H21 1 0.90585392 0.37350618 0.39608116 1 0.076894 5.2e-05 0.958145 0.0 0.09161 7e-05 1.026457 0.0 0.092301 5.3e-05 1.027122 0.0 0.092464 0.091018 8.3e-05 1.026069 0.0
66
+ C C22 1 0.33521987 0.04484050 0.17788828 1 0.175489 0.002454 3.586518 0.002 0.100038 -0.000149 3.844074 0.0 0.116103 0.000692 3.85445 0.001 0.175567 0.090406 -0.000756 3.837028 -0.001
67
+ C C23 1 0.83520972 0.45516517 0.82210918 1 0.175507 -0.002449 3.586575 -0.002 0.100046 0.000149 3.844144 0.0 0.116114 -0.000694 3.854524 -0.001 0.175542 0.090424 0.000755 3.837091 0.001
68
+ C C24 1 0.66479004 0.95516060 0.82211190 1 0.17575 0.002449 3.586825 0.002 0.100222 -0.000149 3.844352 0.0 0.116286 0.000692 3.85473 0.001 0.175626 0.090605 -0.000756 3.837289 -0.001
69
+ C C25 1 0.16480897 0.54482694 0.17790095 1 0.176184 -0.002459 3.587232 -0.002 0.100554 0.000153 3.844846 0.0 0.116607 -0.000687 3.855242 -0.001 0.175923 0.090931 0.000758 3.837775 0.001
70
+ C C26 1 0.54325967 0.13677811 0.36646447 1 -0.014045 -0.000217 3.600952 0.0 -0.087344 -6.6e-05 3.855676 0.0 -0.083424 -8.5e-05 3.864781 0.0 -0.049392 -0.089431 -0.000106 3.848988 0.0
71
+ C C27 1 0.04327223 0.36323336 0.63353775 1 -0.014043 0.000214 3.600726 0.0 -0.087457 6.5e-05 3.855661 0.0 -0.083541 8.5e-05 3.86477 0.0 -0.049428 -0.089555 0.000105 3.848978 0.0
72
+ C C28 1 0.45673268 0.86322429 0.63353583 1 -0.013733 -0.00021 3.600452 0.0 -0.087244 -6.6e-05 3.855393 0.0 -0.08333 -8.5e-05 3.864491 0.0 -0.049378 -0.089334 -0.000106 3.848725 0.0
73
+ C C29 1 0.95673329 0.63677164 0.36646461 1 -0.013701 0.000209 3.600322 0.0 -0.087206 6.6e-05 3.855336 0.0 -0.083286 8.5e-05 3.864443 0.0 -0.04935 -0.089291 0.000105 3.84866 0.0
74
+ C C30 1 0.57832481 0.00188329 0.45099723 1 -0.13453 1.4e-05 3.696731 0.0 -0.179245 2.5e-05 3.966563 0.0 -0.181331 1e-05 3.981433 0.0 -0.16957 -0.177654 2.6e-05 3.956208 0.0
75
+ C C31 1 0.07833662 0.49812596 0.54900199 1 -0.134476 6e-06 3.69651 0.0 -0.179265 -2.6e-05 3.966432 0.0 -0.181345 -1e-05 3.981316 0.0 -0.169656 -0.177657 -2.5e-05 3.956048 0.0
76
+ C C32 1 0.42166754 0.99812432 0.54900719 1 -0.134598 -3e-06 3.696767 0.0 -0.179247 2.5e-05 3.96653 0.0 -0.181309 1.1e-05 3.981383 0.0 -0.169675 -0.177677 2.6e-05 3.956197 0.0
77
+ C C33 1 0.92167915 0.50187252 0.45099521 1 -0.134571 -4e-06 3.696741 0.0 -0.179285 -2.5e-05 3.966767 0.0 -0.181341 -9e-06 3.981581 0.0 -0.169627 -0.177712 -2.5e-05 3.956412 0.0
78
+ Br Br34 1 0.77547080 0.80336880 0.08947558 1 -0.481216 -0.165542 1.053307 -0.162 -0.508004 -0.116235 1.386517 -0.118 -0.549749 -0.09398 1.360368 -0.097 -0.256286 -0.484088 -0.124553 1.404545 -0.124
79
+ Br Br35 1 0.27546396 0.69664088 0.91055546 1 -0.4812 0.165531 1.053284 0.162 -0.508025 0.116231 1.386594 0.118 -0.549778 0.093968 1.360447 0.097 -0.256269 -0.484043 0.124546 1.404492 0.124
80
+ Br Br36 1 0.22455813 0.19664281 0.91054278 1 -0.481248 -0.165489 1.05334 -0.162 -0.508064 -0.1162 1.386634 -0.118 -0.549807 -0.093949 1.360483 -0.097 -0.25628 -0.48411 -0.124516 1.404598 -0.124
81
+ Br Br37 1 0.72454449 0.30335644 0.08945789 1 -0.481283 0.165498 1.053464 0.162 -0.508071 0.116207 1.386712 0.118 -0.549821 0.093949 1.360566 0.097 -0.256289 -0.484123 0.12452 1.404679 0.124
82
+ N N38 1 0.14348926 0.04732462 0.15661512 1 -0.251189 -0.051895 3.308615 -0.066 -0.202196 -0.043789 3.624563 -0.058 -0.233082 -0.039446 3.642879 -0.055 -0.258139 -0.186041 -0.044658 3.615075 -0.058
83
+ N N39 1 0.64348337 0.45267884 0.84337799 1 -0.251143 0.051887 3.308738 0.066 -0.202167 0.043784 3.624675 0.058 -0.233065 0.039438 3.643012 0.055 -0.258131 -0.186023 0.044653 3.615196 0.058
84
+ N N40 1 0.85650456 0.95268165 0.84338466 1 -0.251393 -0.051885 3.308991 -0.066 -0.202361 -0.043777 3.62494 -0.058 -0.233246 -0.039433 3.643253 -0.055 -0.258183 -0.186206 -0.044646 3.615447 -0.058
85
+ N N41 1 0.35649143 0.54729367 0.15661217 1 -0.251537 0.051893 3.309267 0.066 -0.202329 0.043783 3.625095 0.058 -0.233225 0.039436 3.643432 0.055 -0.258198 -0.18618 0.044656 3.615595 0.058
86
+ N N42 1 0.05411049 0.11224315 0.26307911 1 -0.034338 0.003846 2.928818 0.004 -0.028617 0.002031 3.229532 0.002 -0.022593 0.002129 3.239301 0.002 -0.071003 -0.031973 0.001819 3.223436 0.001
87
+ N N43 1 0.55411532 0.38776312 0.73690632 1 -0.034462 -0.003848 2.929067 -0.004 -0.028722 -0.00203 3.229745 -0.002 -0.022694 -0.002126 3.239518 -0.002 -0.071041 -0.032084 -0.001817 3.223662 -0.001
88
+ N N44 1 0.94588333 0.88776314 0.73692247 1 -0.034294 0.003846 2.928881 0.004 -0.02857 0.002032 3.229587 0.002 -0.022547 0.002128 3.239356 0.002 -0.070994 -0.031935 0.001818 3.2235 0.001
89
+ N N45 1 0.44587850 0.61222487 0.26307541 1 -0.034463 -0.003851 2.928883 -0.004 -0.028792 -0.002032 3.229565 -0.002 -0.022762 -0.00213 3.239335 -0.002 -0.071151 -0.032151 -0.001821 3.223483 -0.001
90
+ N N46 1 0.18496430 0.14989282 0.34755533 1 -0.095485 -0.003718 2.859646 -0.004 -0.10215 -0.003008 3.136999 -0.004 -0.101462 -0.002194 3.145843 -0.003 -0.064247 -0.102046 -0.003539 3.130727 -0.004
91
+ N N47 1 0.68497686 0.35011886 0.65243489 1 -0.095492 0.00371 2.859992 0.004 -0.102143 0.00301 3.137323 0.004 -0.101461 0.002195 3.146178 0.003 -0.064285 -0.102039 0.003538 3.131058 0.004
92
+ N N48 1 0.81502513 0.85011089 0.65244691 1 -0.095545 -0.00371 2.859427 -0.004 -0.102272 -0.003008 3.136815 -0.004 -0.101586 -0.002194 3.14566 -0.003 -0.064333 -0.102166 -0.003538 3.130552 -0.004
93
+ N N49 1 0.31501257 0.64988730 0.34755133 1 -0.095589 0.003714 2.859428 0.004 -0.10227 0.003007 3.136838 0.004 -0.101592 0.002193 3.145699 0.003 -0.06431 -0.10217 0.003538 3.130577 0.004
94
+ N N50 1 0.36206813 0.10796099 0.29590662 1 0.042644 -0.001308 3.493552 -0.001 0.162761 -0.000787 3.678368 -0.001 0.151338 -0.000852 3.700026 -0.001 -0.115343 0.168676 -0.000722 3.666054 -0.001
95
+ N N51 1 0.86207608 0.39204886 0.70408939 1 0.042629 0.001317 3.493749 0.001 0.162787 0.000787 3.6786 0.001 0.151363 0.000852 3.70026 0.001 -0.115239 0.168692 0.000721 3.666302 0.001
96
+ N N52 1 0.63792423 0.89204665 0.70410142 1 0.042486 -0.001315 3.4935 -0.001 0.162745 -0.000788 3.678297 -0.001 0.15132 -0.000853 3.699956 -0.001 -0.115263 0.168656 -0.000721 3.665988 -0.001
97
+ N N53 1 0.13792359 0.60794165 0.29588447 1 0.042492 0.001314 3.493769 0.001 0.162678 0.000787 3.678723 0.001 0.151256 0.000852 3.700378 0.001 -0.115371 0.168586 0.00072 3.666405 0.001
qmof_database/relaxed_structures/qmof-340b60d.cif ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH15(C9O4)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.03237807
5
+ _cell_length_b 16.00279962
6
+ _cell_length_c 16.00511162
7
+ _cell_angle_alpha 119.81287803
8
+ _cell_angle_beta 90.54689445
9
+ _cell_angle_gamma 90.55505873
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH15(C9O4)3
12
+ _chemical_formula_sum 'Al1 H15 C27 O12'
13
+ _cell_volume 895.94731772
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 0.00006893 0.50134033 0.49859846 1 2.503474 0 0.429317 1.590906 0 2.566574 0
35
+ H H1 1 0.49996387 0.92335873 0.07652973 1 0.059954 0 0.104268 0.105562 0 1.014096 0
36
+ H H2 1 0.50968488 0.65488431 0.07680600 1 0.074916 0 0.103766 0.104517 0 1.016652 0
37
+ H H3 1 0.49007462 0.92300854 0.34490969 1 0.077943 0 0.103999 0.104884 0 1.016668 0
38
+ H H4 1 0.79955085 0.05795493 0.16902682 1 0.06338 0 0.110072 0.133454 0 0.99066 0
39
+ H H5 1 0.16603142 0.05227404 0.38388125 1 0.056191 0 0.11036 0.133283 0 0.989786 0
40
+ H H6 1 0.20031039 0.83087429 0.94196178 1 0.063791 0 0.11015 0.133584 0 0.990642 0
41
+ H H7 1 0.83392045 0.61599428 0.94758275 1 0.057148 0 0.110383 0.133459 0 0.98969 0
42
+ H H8 1 0.80729633 0.61345920 0.16740607 1 0.083353 0 0.110935 0.13655 0 0.98984 0
43
+ H H9 1 0.19237871 0.83243806 0.38635079 1 0.085979 0 0.110989 0.136282 0 0.989887 0
44
+ H H10 1 0.01939022 0.29346189 0.49636855 1 0.622012 0 0.311437 0.350104 0 0.939157 0
45
+ H H11 1 0.96331975 0.29712552 0.30162647 1 0.602595 0 0.308504 0.346725 0 0.952785 0
46
+ H H12 1 0.03683594 0.69833717 0.70280631 1 0.602275 0 0.308553 0.346748 0 0.952529 0
47
+ H H13 1 0.98074345 0.50357156 0.70642760 1 0.620929 0 0.31121 0.34958 0 0.939389 0
48
+ H H14 1 0.84627622 0.48654261 0.29204344 1 0.65347 0 0.317503 0.359808 0 0.940375 0
49
+ H H15 1 0.15385517 0.70790439 0.51337719 1 0.657939 0 0.317556 0.360173 0 0.939866 0
50
+ C C16 1 0.51083054 0.57424402 0.64986584 1 1.525053 0 0.281508 0.698805 0 4.038202 0
51
+ C C17 1 0.50007492 0.57563226 0.42431356 1 1.388174 0 0.253815 0.650262 0 4.05753 0
52
+ C C18 1 0.48930206 0.35006010 0.42570308 1 1.527507 0 0.281212 0.698564 0 4.038516 0
53
+ C C19 1 0.51139867 0.78313898 0.06463290 1 0.066733 0 -0.003787 0.079854 0 4.009163 0
54
+ C C20 1 0.49991880 0.88396567 0.11590500 1 -0.152412 0 -0.081072 -0.165109 0 3.908958 0
55
+ C C21 1 0.48844694 0.93523507 0.21671826 1 0.065211 0 -0.003524 0.08003 0 4.009652 0
56
+ C C22 1 0.48757851 0.88370778 0.26637868 1 -0.058957 0 -0.083751 -0.170042 0 3.916762 0
57
+ C C23 1 0.49978000 0.78281110 0.21699643 1 -0.02662 0 -0.006347 0.073155 0 4.010366 0
58
+ C C24 1 0.51209718 0.73343518 0.11612563 1 -0.060806 0 -0.083512 -0.16972 0 3.915783 0
59
+ C C25 1 0.66233780 0.19402649 0.28588038 1 0.472652 0 0.083411 0.32785 0 4.089181 0
60
+ C C26 1 0.65324282 0.09385918 0.23403912 1 0.109502 0 -0.105713 -0.266275 0 3.94881 0
61
+ C C27 1 0.48362112 0.04167539 0.26982608 1 -0.009667 0 -0.001897 0.109593 0 4.037871 0
62
+ C C28 1 0.31234559 0.09072765 0.35648643 1 0.104227 0 -0.105525 -0.263694 0 3.942599 0
63
+ C C29 1 0.30405908 0.19096214 0.40626411 1 0.491655 0 0.084188 0.326647 0 4.090253 0
64
+ C C30 1 0.48449917 0.24325646 0.37196751 1 -0.063447 0 -0.057093 -0.352771 0 4.027441 0
65
+ C C31 1 0.34678047 0.76589042 0.90604974 1 0.109974 0 -0.105742 -0.266693 0 3.947873 0
66
+ C C32 1 0.33774062 0.71406371 0.80589540 1 0.471726 0 0.083456 0.328219 0 4.088712 0
67
+ C C33 1 0.51561750 0.62798287 0.75666292 1 -0.061782 0 -0.057252 -0.352749 0 4.027339 0
68
+ C C34 1 0.69606730 0.59366613 0.80892204 1 0.587027 0 0.08464 0.327029 0 4.090057 0
69
+ C C35 1 0.68768839 0.64341728 0.90914725 1 0.00764 0 -0.105516 -0.263768 0 3.941739 0
70
+ C C36 1 0.51636935 0.73008256 0.95821634 1 -0.012452 0 -0.002028 0.109376 0 4.036868 0
71
+ C C37 1 0.66622426 0.64197796 0.23338497 1 0.059558 0 -0.113262 -0.291146 0 3.945507 0
72
+ C C38 1 0.67510048 0.59228813 0.28395568 1 0.470275 0 0.101807 0.359581 0 4.04693 0
73
+ C C39 1 0.49996918 0.62734051 0.37256041 1 0.067152 0 -0.053889 -0.353642 0 3.991387 0
74
+ C C40 1 0.32476552 0.71593253 0.40757906 1 0.470917 0 0.101696 0.35949 0 4.046999 0
75
+ C C41 1 0.33345776 0.76646804 0.35785935 1 0.058156 0 -0.113139 -0.290248 0 3.945808 0
76
+ C C42 1 0.49978394 0.72954609 0.27029684 1 -0.039612 0 0.011339 0.139705 0 4.026696 0
77
+ O O43 1 0.25177189 0.39327748 0.40962273 1 -1.257599 0 -0.229094 -0.596754 0 2.374707 0
78
+ O O44 1 0.27002409 0.51517854 0.60610390 1 -1.258569 0 -0.230557 -0.596054 0 2.361212 0
79
+ O O45 1 0.27498700 0.59323200 0.48893005 1 -1.279631 0 -0.252776 -0.636234 0 2.39326 0
80
+ O O46 1 0.73009956 0.39382698 0.48475000 1 -1.258048 0 -0.230559 -0.596089 0 2.361529 0
81
+ O O47 1 0.72523320 0.51103760 0.40673197 1 -1.280489 0 -0.252736 -0.636008 0 2.392526 0
82
+ O O48 1 0.74838257 0.59031971 0.60665186 1 -1.256853 0 -0.229133 -0.596867 0 2.374715 0
83
+ O O49 1 0.12498595 0.23530073 0.48915241 1 -1.146488 0 -0.360212 -0.44218 0 2.238858 0
84
+ O O50 1 0.84001714 0.24225375 0.24981836 1 -1.127453 0 -0.366604 -0.450723 0 2.238211 0
85
+ O O51 1 0.16003229 0.75013642 0.75770532 1 -1.126682 0 -0.366658 -0.450792 0 2.238249 0
86
+ O O52 1 0.87514162 0.51077750 0.76458855 1 -1.145878 0 -0.360297 -0.441986 0 2.239229 0
87
+ O O53 1 0.84682503 0.50970014 0.24519717 1 -1.15549 0 -0.342185 -0.421845 0 2.251793 0
88
+ O O54 1 0.15318111 0.75472812 0.49018569 1 -1.159553 0 -0.342211 -0.422391 0 2.251131 0
qmof_database/relaxed_structures/qmof-38fda8a.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH26C23(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.66826975
5
+ _cell_length_b 10.90732892
6
+ _cell_length_c 17.00581831
7
+ _cell_angle_alpha 88.41208521
8
+ _cell_angle_beta 99.39429185
9
+ _cell_angle_gamma 96.19287606
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH26C23(NO3)2
12
+ _chemical_formula_sum 'Zn2 H52 C46 N4 O12'
13
+ _cell_volume 1758.87867623
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 0.33471185 0.48284265 0.48285872 1 1.292133 0 0.684671 0.835329 0 2.388652 0
35
+ Zn Zn1 1 0.64126574 0.51833981 0.51873134 1 1.297539 0 0.681141 0.837523 0 2.399789 0
36
+ H H2 1 0.35677923 0.39457776 0.09602534 1 0.096715 0 0.105154 0.107915 0 1.017084 0
37
+ H H3 1 0.17801845 0.04380246 0.65617985 1 -0.010706 0 0.078159 0.103238 0 1.009909 0
38
+ H H4 1 0.04814583 0.13756874 0.60852705 1 0.064525 0 0.077057 0.114062 0 1.056263 0
39
+ H H5 1 0.15533156 0.22601067 0.74316764 1 0.00397 0 0.079159 0.061427 0 0.997922 0
40
+ H H6 1 0.19839259 0.32766067 0.66600277 1 0.013032 0 0.07976 0.071966 0 1.016592 0
41
+ H H7 1 0.42875931 0.23109119 0.67319088 1 0.03616 0 0.09117 0.095895 0 1.000593 0
42
+ H H8 1 0.38926232 0.14756470 0.75769789 1 0.009513 0 0.092403 0.089625 0 0.996705 0
43
+ H H9 1 0.74815422 0.92628421 0.39940005 1 0.032857 0 0.079464 0.106734 0 1.019129 0
44
+ H H10 1 0.80196754 0.98909714 0.31036917 1 0.039034 0 0.081482 0.10576 0 1.024501 0
45
+ H H11 1 0.65332302 0.03914199 0.34434888 1 0.061677 0 0.083682 0.112487 0 1.0079 0
46
+ H H12 1 0.57582202 0.89147501 0.23018191 1 0.01347 0 0.086235 0.074254 0 0.981173 0
47
+ H H13 1 0.61326600 0.62739668 0.90519688 1 0.085952 0 0.105188 0.107441 0 1.025387 0
48
+ H H14 1 0.51974948 0.82976533 0.31772171 1 0.034441 0 0.086703 0.083189 0 0.986352 0
49
+ H H15 1 0.72377570 0.70472360 0.34325718 1 0.078933 0 0.087487 0.097619 0 1.03234 0
50
+ H H16 1 0.78784508 0.76926565 0.25824963 1 0.007554 0 0.089093 0.085713 0 1.015281 0
51
+ H H17 1 0.37879850 0.04774431 0.02112504 1 0.02175 0 0.085567 0.112172 0 0.999351 0
52
+ H H18 1 0.33931768 0.97331734 0.92740368 1 0.015573 0 0.081994 0.105388 0 1.005182 0
53
+ H H19 1 0.50445532 0.96142851 0.98893506 1 0.041026 0 0.085254 0.113022 0 1.008577 0
54
+ H H20 1 0.53474914 0.11481458 0.87849956 1 0.018275 0 0.084805 0.071087 0 0.987073 0
55
+ H H21 1 0.57117758 0.18965716 0.97130162 1 0.016186 0 0.087387 0.076711 0 0.980617 0
56
+ H H22 1 0.33199159 0.25828238 0.95172506 1 0.031536 0 0.091984 0.087411 0 1.014252 0
57
+ H H23 1 0.28737832 0.18052375 0.85961385 1 0.023999 0 0.090375 0.087635 0 1.006285 0
58
+ H H24 1 0.33756821 0.40726521 0.24134834 1 0.083862 0 0.101746 0.105699 0 1.008123 0
59
+ H H25 1 0.90251617 0.78415200 0.00711280 1 0.014181 0 0.081286 0.104541 0 1.007362 0
60
+ H H26 1 0.97320965 0.85350058 0.10039971 1 0.013377 0 0.083358 0.108314 0 1.003503 0
61
+ H H27 1 0.04957356 0.72682629 0.06807405 1 0.020113 0 0.08773 0.115345 0 1.000093 0
62
+ H H28 1 0.89845634 0.65525613 0.17084468 1 0.016546 0 0.085892 0.074781 0 0.983209 0
63
+ H H29 1 0.82736439 0.58759974 0.07794776 1 0.019812 0 0.086575 0.07606 0 0.984577 0
64
+ H H30 1 0.65822847 0.74504064 0.04978987 1 0.037486 0 0.091329 0.081933 0 1.024698 0
65
+ H H31 1 0.72577650 0.81607353 0.14237712 1 0.013272 0 0.091299 0.089632 0 1.002528 0
66
+ H H32 1 0.78727171 0.26475596 0.65481897 1 0.61598 0 0.347814 0.390514 0 0.839636 0
67
+ H H33 1 0.03779332 0.79526099 0.43663206 1 0.61685 0 0.341147 0.377147 0 0.860651 0
68
+ H H34 1 0.78351409 0.78849789 0.70294331 1 0.029667 0 0.084946 0.112015 0 1.014945 0
69
+ H H35 1 0.62607766 0.62511054 0.75874911 1 0.058976 0 0.100008 0.10316 0 1.008437 0
70
+ H H36 1 0.96106388 0.80635796 0.75245647 1 0.036229 0 0.086345 0.111713 0 0.998994 0
71
+ H H37 1 0.89643840 0.92303517 0.68602285 1 0.061667 0 0.087346 0.114914 0 1.008748 0
72
+ H H38 1 0.04041390 0.80030324 0.61525194 1 0.044834 0 0.088393 0.082291 0 0.992556 0
73
+ H H39 1 0.86109644 0.77280520 0.57179748 1 0.01785 0 0.086875 0.080643 0 1.009374 0
74
+ H H40 1 0.83960488 0.57993421 0.65940316 1 0.112495 0 0.102111 0.122383 0 1.02011 0
75
+ H H41 1 0.02431250 0.60406872 0.69188324 1 0.037452 0 0.102834 0.110438 0 0.962642 0
76
+ H H42 1 0.99984120 0.19998545 0.24422986 1 0.025909 0 0.08593 0.111945 0 0.999159 0
77
+ H H43 1 0.17520712 0.20307058 0.29611155 1 0.03017 0 0.086204 0.114453 0 1.005139 0
78
+ H H44 1 0.05097754 0.07362328 0.30614386 1 0.016833 0 0.085268 0.110995 0 1.016216 0
79
+ H H45 1 0.08786034 0.20979043 0.42735138 1 0.059826 0 0.09209 0.089846 0 1.000145 0
80
+ H H46 1 0.69075323 0.91218353 0.56752584 1 0.109282 0 0.112867 0.118426 0 1.021535 0
81
+ H H47 1 0.91239797 0.20340311 0.37826354 1 0.021613 0 0.090395 0.083524 0 0.990926 0
82
+ H H48 1 0.96329975 0.40533564 0.31183987 1 0.046255 0 0.104573 0.11192 0 0.959308 0
83
+ H H49 1 0.14492316 0.40923286 0.35094828 1 0.084826 0 0.105599 0.122604 0 1.008705 0
84
+ H H50 1 0.26292845 0.08642205 0.42843246 1 0.120415 0 0.113775 0.118373 0 1.022047 0
85
+ H H51 1 0.19261017 0.57026929 0.59944837 1 0.150379 0 0.131547 0.119113 0 0.986693 0
86
+ H H52 1 0.78573027 0.41991955 0.40781178 1 0.167283 0 0.133714 0.121981 0 0.977886 0
87
+ H H53 1 0.21698042 0.15008000 0.57983920 1 0.037437 0 0.079403 0.112696 0 1.033027 0
88
+ C C54 1 0.46691213 0.26304179 0.48177426 1 1.587211 0 0.216136 0.58447 0 4.192081 0
89
+ C C55 1 0.87801356 0.45369038 0.45021527 1 0.47957 0 0.070078 0.030213 0 3.840674 0
90
+ C C56 1 0.49197097 0.54567706 0.35082534 1 1.560791 0 0.223401 0.609401 0 4.139789 0
91
+ C C57 1 0.50965375 0.45692843 0.65388475 1 1.54447 0 0.221888 0.610456 0 4.160648 0
92
+ C C58 1 0.50313141 0.55634548 0.26407782 1 -0.013778 0 -0.013984 -0.077996 0 3.923066 0
93
+ C C59 1 0.50526991 0.44690736 0.74135919 1 -0.04143 0 -0.014799 -0.072782 0 3.952098 0
94
+ C C60 1 0.60051097 0.64234802 0.23242550 1 -0.00468 0 0.001459 0.062463 0 3.875194 0
95
+ C C61 1 0.43840781 0.34286843 0.77590045 1 0.081621 0 -0.002999 0.050902 0 3.898596 0
96
+ C C62 1 0.60647031 0.63866766 0.15005047 1 -0.013552 0 0.004344 0.019088 0 3.854749 0
97
+ C C63 1 0.43604208 0.34209526 0.85882036 1 -0.044248 0 0.005784 0.026172 0 3.855186 0
98
+ C C64 1 0.52123519 0.54532121 0.10282794 1 0.359457 0 0.086284 0.11592 0 4.040945 0
99
+ C C65 1 0.48489738 0.73569916 0.51778739 1 1.574376 0 0.218059 0.591358 0 4.18554 0
100
+ C C66 1 0.49722046 0.44746745 0.90374220 1 0.374762 0 0.081411 0.108152 0 4.030811 0
101
+ C C67 1 0.42326656 0.46235167 0.13503758 1 -0.085242 0 -0.093817 -0.155399 0 4.025634 0
102
+ C C68 1 0.56556612 0.54947961 0.86797016 1 -0.054891 0 -0.093605 -0.151405 0 4.023647 0
103
+ C C69 1 0.41336202 0.46962684 0.21475499 1 -0.017763 0 -0.091021 -0.093377 0 4.032822 0
104
+ C C70 1 0.57151852 0.54802671 0.78751299 1 -0.034971 0 -0.09566 -0.105356 0 4.042987 0
105
+ C C71 1 0.59608871 0.07900825 0.52894376 1 -0.00716 0 0.002582 -0.029886 0 3.943339 0
106
+ C C72 1 0.35741551 0.91957438 0.46687754 1 -0.021919 0 0.003615 -0.024336 0 3.920596 0
107
+ C C73 1 0.37320561 0.23422315 0.72447210 1 -0.001855 0 -0.163139 -0.195416 0 3.956834 0
108
+ C C74 1 0.21492562 0.23642966 0.69291410 1 0.01763 0 -0.170061 -0.087949 0 3.962178 0
109
+ C C75 1 0.16092097 0.13618308 0.63120720 1 -0.093157 0 -0.254186 -0.356147 0 3.957479 0
110
+ C C76 1 0.59779587 0.95178788 0.53682736 1 -0.017303 0 -0.069803 -0.113282 0 3.942846 0
111
+ C C77 1 0.69115760 0.74168469 0.28330578 1 -0.020039 0 -0.172377 -0.215779 0 3.972543 0
112
+ C C78 1 0.61444780 0.85653445 0.29033783 1 -0.012623 0 -0.164212 -0.084633 0 3.94658 0
113
+ C C79 1 0.70944254 0.95822547 0.33863855 1 -0.134481 0 -0.248527 -0.35396 0 3.979734 0
114
+ C C80 1 0.37493458 0.22960180 0.90004469 1 -0.014504 0 -0.163878 -0.202396 0 3.979296 0
115
+ C C81 1 0.48607836 0.14032467 0.92917973 1 0.005944 0 -0.163571 -0.086251 0 3.954898 0
116
+ C C82 1 0.42399199 0.02439420 0.96881958 1 -0.079805 0 -0.244838 -0.351078 0 3.979436 0
117
+ C C83 1 0.70700199 0.72720030 0.11148661 1 -0.01377 0 -0.164874 -0.204981 0 3.99095 0
118
+ C C84 1 0.84874263 0.67615250 0.10956085 1 0.005048 0 -0.164001 -0.088349 0 3.956788 0
119
+ C C85 1 0.94919256 0.76489172 0.06910494 1 -0.047566 0 -0.244374 -0.349222 0 3.982506 0
120
+ C C86 1 0.72375768 0.16151905 0.56472893 1 1.536738 0 0.23559 0.59244 0 4.133677 0
121
+ C C87 1 0.35620137 0.04692927 0.45877325 1 0.000318 0 -0.06932 -0.112742 0 3.936922 0
122
+ C C88 1 0.22867791 0.84172870 0.42698683 1 1.56858 0 0.235411 0.593756 0 4.126631 0
123
+ C C89 1 0.93979154 0.61925563 0.64190894 1 -0.046373 0 -0.1584 -0.246189 0 3.942502 0
124
+ C C90 1 0.93635312 0.75912193 0.62646279 1 0.016059 0 -0.165305 -0.089988 0 3.938197 0
125
+ C C91 1 0.89205224 0.82275603 0.69584075 1 -0.115289 0 -0.242136 -0.349636 0 3.968317 0
126
+ C C92 1 0.03872877 0.37741836 0.36328823 1 -0.008859 0 -0.153967 -0.241456 0 3.933966 0
127
+ C C93 1 0.02182663 0.23561871 0.37175468 1 -0.021601 0 -0.162628 -0.087323 0 3.929519 0
128
+ C C94 1 0.06402265 0.17473284 0.30071026 1 -0.062483 0 -0.243331 -0.356744 0 3.978347 0
129
+ C C95 1 0.47938443 0.87162144 0.50676470 1 0.004369 0 -0.00217 -0.035662 0 3.934653 0
130
+ C C96 1 0.47405322 0.12699558 0.48950400 1 0.009455 0 -0.002885 -0.038088 0 3.947753 0
131
+ C C97 1 0.96430954 0.55270986 0.57043220 1 0.507035 0 0.135066 0.222866 0 3.933179 0
132
+ C C98 1 0.01406390 0.44017254 0.43609028 1 0.545016 0 0.145436 0.240078 0 3.90287 0
133
+ C C99 1 0.09998777 0.53762678 0.55683680 1 0.492052 0 0.063879 0.013492 0 3.866171 0
134
+ N N100 1 0.53643433 0.54368309 0.02208016 1 -0.528244 0 -0.146596 -0.117737 0 3.323759 0
135
+ N N101 1 0.48685225 0.44449480 0.98571112 1 -0.471189 0 -0.148171 -0.127375 0 3.292355 0
136
+ N N102 1 0.12397095 0.48354658 0.49111192 1 -1.224453 0 -0.297924 -0.202677 0 3.471451 0
137
+ N N103 1 0.85394673 0.50965574 0.51512687 1 -1.237009 0 -0.301455 -0.219687 0 3.481977 0
138
+ O O104 1 0.34441391 0.29926208 0.46913527 1 -1.158287 0 -0.304607 -0.52343 0 2.344721 0
139
+ O O105 1 0.70658078 0.20442854 0.63629069 1 -1.108816 0 -0.33054 -0.478741 0 2.241284 0
140
+ O O106 1 0.21607588 0.79781137 0.36080774 1 -1.121952 0 -0.288153 -0.476113 0 2.059014 0
141
+ O O107 1 0.12039930 0.83865513 0.46960650 1 -1.121855 0 -0.333449 -0.485539 0 2.235821 0
142
+ O O108 1 0.60543954 0.69766089 0.53866902 1 -1.16883 0 -0.311357 -0.537569 0 2.328054 0
143
+ O O109 1 0.58344277 0.33113707 0.48966080 1 -1.179037 0 -0.305689 -0.557095 0 2.380222 0
144
+ O O110 1 0.36711978 0.66948570 0.50478807 1 -1.166297 0 -0.304636 -0.547763 0 2.39207 0
145
+ O O111 1 0.37000688 0.51626912 0.36902031 1 -1.152629 0 -0.309071 -0.536262 0 2.342289 0
146
+ O O112 1 0.63213076 0.47378255 0.63388777 1 -1.160292 0 -0.316452 -0.552529 0 2.363842 0
147
+ O O113 1 0.60612180 0.56066881 0.40073060 1 -1.177986 0 -0.31462 -0.559805 0 2.411741 0
148
+ O O114 1 0.39371307 0.45316047 0.60626457 1 -1.17455 0 -0.302199 -0.550207 0 2.352392 0
149
+ O O115 1 0.83222517 0.18130235 0.53635392 1 -1.135758 0 -0.275408 -0.481896 0 2.139382 0
qmof_database/relaxed_structures/qmof-3af7fe3.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TbPH11C9SNO9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.76319702
5
+ _cell_length_b 7.54354939
6
+ _cell_length_c 13.34175201
7
+ _cell_angle_alpha 90.53544168
8
+ _cell_angle_beta 93.25799621
9
+ _cell_angle_gamma 101.65346820
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TbPH11C9SNO9
12
+ _chemical_formula_sum 'Tb2 P2 H22 C18 S2 N2 O18'
13
+ _cell_volume 665.41723036
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 0.28536880 0.76919486 0.45453923 1 0 2.371139 0 1.592937 0 0 2.303228 0 1.917296 0 0 2.34334 0 1.878437 0 0 1.542693 2.208859 0 2.06413 0
49
+ Tb Tb1 1 0.71463296 0.23080400 0.54546122 1 0 2.371133 0 1.592926 0 0 2.303224 0 1.917287 0 0 2.343334 0 1.87843 0 0 1.542679 2.20887 0 2.064072 0
50
+ P P2 1 0.25007593 0.38661284 0.62177481 1 0 1.537069 0 4.925038 0 0 1.372289 0 5.435946 0 0 1.42519 0 5.390238 0 0 0.38075 1.334067 0 5.460463 0
51
+ P P3 1 0.74992435 0.61338602 0.37822559 1 0 1.537078 0 4.925074 0 0 1.372255 0 5.436019 0 0 1.425141 0 5.390357 0 0 0.380747 1.334046 0 5.460513 0
52
+ H H4 1 0.17616605 0.10958911 0.77764946 1 0 0.132881 0 0.932816 0 0 0.143099 0 0.98722 0 0 0.146943 0 0.985597 0 0 0.123334 0.140071 0 0.989131 0
53
+ H H5 1 0.82383454 0.89041111 0.22235246 1 0 0.132859 0 0.932785 0 0 0.143048 0 0.987228 0 0 0.146892 0 0.985606 0 0 0.123313 0.14002 0 0.989141 0
54
+ H H6 1 0.17728336 0.13229941 0.96472111 1 0 0.095998 0 0.932119 0 0 0.111429 0 0.987096 0 0 0.113788 0 0.985359 0 0 0.113425 0.109741 0 0.988301 0
55
+ H H7 1 0.82271280 0.86770082 0.03527993 1 0 0.096007 0 0.932124 0 0 0.111437 0 0.987091 0 0 0.113797 0 0.985353 0 0 0.113426 0.109744 0 0.988308 0
56
+ H H8 1 0.22294205 0.32870077 0.12205684 1 0 0.115843 0 0.958999 0 0 0.123897 0 1.021758 0 0 0.127541 0 1.019143 0 0 0.105125 0.121258 0 1.023655 0
57
+ H H9 1 0.77705707 0.67129945 0.87794354 1 0 0.115827 0 0.959011 0 0 0.123882 0 1.021773 0 0 0.127526 0 1.019157 0 0 0.105126 0.121247 0 1.023673 0
58
+ H H10 1 0.27560345 0.63689778 0.19854289 1 0 0.121981 0 0.954108 0 0 0.129645 0 1.016446 0 0 0.133058 0 1.014831 0 0 0.114166 0.127308 0 1.017199 0
59
+ H H11 1 0.72439777 0.36310514 0.80145606 1 0 0.121999 0 0.954053 0 0 0.129642 0 1.016417 0 0 0.133053 0 1.014803 0 0 0.114183 0.127305 0 1.017174 0
60
+ H H12 1 0.32171699 0.90555000 0.09304043 1 0 0.096655 0 0.947522 0 0 0.106482 0 1.008609 0 0 0.109396 0 1.006735 0 0 0.104305 0.104208 0 1.010283 0
61
+ H H13 1 0.67828360 0.09445021 0.90695849 1 0 0.096657 0 0.947532 0 0 0.106478 0 1.008622 0 0 0.109393 0 1.006747 0 0 0.104314 0.104205 0 1.010299 0
62
+ H H14 1 0.32390498 0.87362451 0.90494163 1 0 0.120697 0 0.967138 0 0 0.128835 0 1.030032 0 0 0.132121 0 1.028817 0 0 0.108959 0.126476 0 1.030917 0
63
+ H H15 1 0.67609740 0.12637705 0.09505735 1 0 0.120647 0 0.967067 0 0 0.128789 0 1.029976 0 0 0.132075 0 1.02876 0 0 0.108928 0.126427 0 1.030857 0
64
+ H H16 1 0.30514503 0.67882369 0.76539633 1 0 0.315811 0 0.901854 0 0 0.292076 0 0.96739 0 0 0.301584 0 0.959816 0 0 0.317933 0.285102 0 0.973399 0
65
+ H H17 1 0.69485525 0.32117517 0.23460332 1 0 0.3158 0 0.901877 0 0 0.292068 0 0.96741 0 0 0.301576 0 0.959835 0 0 0.317936 0.285092 0 0.973419 0
66
+ H H18 1 0.02564393 0.41815531 0.38576532 1 0 0.432734 0 0.864472 0 0 0.403619 0 0.927492 0 0 0.413757 0 0.912332 0 0 0.30999 0.396649 0 0.937432 0
67
+ H H19 1 0.97435456 0.58184220 0.61423427 1 0 0.432768 0 0.864413 0 0 0.403644 0 0.927465 0 0 0.413783 0 0.912305 0 0 0.310005 0.396678 0 0.937398 0
68
+ H H20 1 0.23256916 0.39192267 0.34364985 1 0 0.461361 0 0.825475 0 0 0.433393 0 0.881963 0 0 0.44373 0 0.86686 0 0 0.307877 0.425623 0 0.893287 0
69
+ H H21 1 0.76743174 0.60807890 0.65634984 1 0 0.461367 0 0.825462 0 0 0.43341 0 0.88193 0 0 0.443743 0 0.866832 0 0 0.307886 0.425638 0 0.893258 0
70
+ H H22 1 0.22738635 0.92107109 0.64464271 1 0 0.420781 0 0.890289 0 0 0.391002 0 0.953548 0 0 0.401291 0 0.938283 0 0 0.296766 0.383767 0 0.964062 0
71
+ H H23 1 0.77261510 0.07892641 0.35535847 1 0 0.420788 0 0.890276 0 0 0.391006 0 0.953539 0 0 0.401296 0 0.938273 0 0 0.296773 0.38377 0 0.964057 0
72
+ H H24 1 0.10870641 0.04040900 0.57630360 1 0 0.446933 0 0.850495 0 0 0.41962 0 0.907997 0 0 0.430119 0 0.892677 0 0 0.307354 0.412111 0 0.918581 0
73
+ H H25 1 0.89129387 0.95958986 0.42369681 1 0 0.446925 0 0.850505 0 0 0.419609 0 0.908009 0 0 0.430108 0 0.892689 0 0 0.307347 0.412099 0 0.918598 0
74
+ C C26 1 0.23933115 0.39821940 0.75926526 1 0 0.020234 0 3.548038 0 0 0.02844 0 3.799942 0 0 0.035399 0 3.810901 0 0 0.151136 0.02331 0 3.794545 0
75
+ C C27 1 0.76066914 0.60177946 0.24073590 1 0 0.020178 0 3.548146 0 0 0.028405 0 3.80003 0 0 0.035362 0 3.810994 0 0 0.151109 0.023269 0 3.79463 0
76
+ C C28 1 0.20225096 0.24011931 0.81641007 1 0 -0.073582 0 3.674824 0 0 -0.096494 0 3.93153 0 0 -0.104054 0 3.950249 0 0 -0.06121 -0.092143 0 3.920381 0
77
+ C C29 1 0.79774722 0.75987685 0.18359101 1 0 -0.073624 0 3.674882 0 0 -0.096527 0 3.931602 0 0 -0.104086 0 3.950321 0 0 -0.061219 -0.092174 0 3.920449 0
78
+ C C30 1 0.20321827 0.25366000 0.91948633 1 0 -0.019481 0 3.671681 0 0 -0.047337 0 3.923778 0 0 -0.041359 0 3.939562 0 0 -0.048374 -0.051063 0 3.9132 0
79
+ C C31 1 0.79677788 0.74634024 0.08051321 1 0 -0.019444 0 3.671613 0 0 -0.047319 0 3.923654 0 0 -0.04134 0 3.939434 0 0 -0.048352 -0.051046 0 3.913082 0
80
+ C C32 1 0.23708537 0.42461236 0.96892783 1 0 0.004336 0 3.814511 0 0 0.023676 0 4.042724 0 0 0.019076 0 4.068477 0 0 0.000459 0.026413 0 4.025644 0
81
+ C C33 1 0.76291468 0.57539191 0.03107035 1 0 0.004356 0 3.814552 0 0 0.023801 0 4.042636 0 0 0.019201 0 4.068389 0 0 0.000483 0.02654 0 4.025548 0
82
+ C C34 1 0.24142549 0.44719204 0.07460883 1 0 -0.099554 0 3.706935 0 0 -0.123557 0 3.962486 0 0 -0.125093 0 3.983663 0 0 -0.083515 -0.122242 0 3.948359 0
83
+ C C35 1 0.75857426 0.55281089 0.92539083 1 0 -0.099537 0 3.706998 0 0 -0.123589 0 3.962534 0 0 -0.125126 0 3.98371 0 0 -0.083535 -0.122284 0 3.948424 0
84
+ C C36 1 0.27245150 0.61820837 0.11747994 1 0 -0.048426 0 3.697923 0 0 -0.06751 0 3.955946 0 0 -0.071587 0 3.978867 0 0 -0.080372 -0.065147 0 3.941322 0
85
+ C C37 1 0.72754972 0.38179455 0.88251976 1 0 -0.04847 0 3.697888 0 0 -0.067523 0 3.955895 0 0 -0.0716 0 3.978815 0 0 -0.080414 -0.065162 0 3.941286 0
86
+ C C38 1 0.29955209 0.77257387 0.05644293 1 0 -0.030862 0 3.743371 0 0 -0.04759 0 3.999934 0 0 -0.047019 0 4.021233 0 0 -0.07735 -0.047789 0 3.985866 0
87
+ C C39 1 0.70044913 0.22742905 0.94355603 1 0 -0.030895 0 3.743395 0 0 -0.047612 0 3.999933 0 0 -0.04704 0 4.021232 0 0 -0.077362 -0.047815 0 3.985873 0
88
+ C C40 1 0.29917603 0.75649883 0.95320239 1 0 -0.178123 0 3.718203 0 0 -0.197724 0 3.97281 0 0 -0.204321 0 3.994013 0 0 -0.092052 -0.193364 0 3.958429 0
89
+ C C41 1 0.70082457 0.24350138 0.04679654 1 0 -0.178018 0 3.717981 0 0 -0.197632 0 3.972595 0 0 -0.204227 0 3.993798 0 0 -0.092034 -0.193274 0 3.958208 0
90
+ C C42 1 0.26858332 0.58179895 0.90872049 1 0 0.217059 0 3.718563 0 0 0.207178 0 3.956386 0 0 0.214258 0 3.978036 0 0 0.124457 0.202557 0 3.941893 0
91
+ C C43 1 0.73141759 0.41820262 0.09127920 1 0 0.217026 0 3.71844 0 0 0.207115 0 3.956262 0 0 0.214194 0 3.977912 0 0 0.124501 0.202503 0 3.94175 0
92
+ S S44 1 0.39916685 0.08227108 0.30907829 1 0 1.584372 0 5.848805 0 0 1.458674 0 6.408044 0 0 1.514845 0 6.368871 0 0 0.559133 1.420266 0 6.424837 0
93
+ S S45 1 0.60083195 0.91772779 0.69092283 1 0 1.584433 0 5.848771 0 0 1.458758 0 6.407982 0 0 1.514924 0 6.368814 0 0 0.55919 1.420363 0 6.42476 0
94
+ N N46 1 0.26924862 0.55954806 0.80648781 1 0 -0.233658 0 3.438152 0 0 -0.170125 0 3.64895 0 0 -0.185258 0 3.664687 0 0 -0.325879 -0.160538 0 3.63962 0
95
+ N N47 1 0.73075135 0.44044944 0.19351258 1 0 -0.233579 0 3.438076 0 0 -0.170056 0 3.648873 0 0 -0.185187 0 3.664609 0 0 -0.325872 -0.160466 0 3.639532 0
96
+ O O48 1 0.24557314 0.57928050 0.58833100 1 0 -0.966073 0 2.049793 0 0 -0.897289 0 2.320854 0 0 -0.922336 0 2.298119 0 0 -0.460951 -0.869489 0 2.33721 0
97
+ O O49 1 0.75443158 0.42071834 0.41166878 1 0 -0.966068 0 2.04978 0 0 -0.897269 0 2.320863 0 0 -0.922313 0 2.298139 0 0 -0.460933 -0.869473 0 2.337203 0
98
+ O O50 1 0.44268094 0.32073142 0.60463224 1 0 -0.93725 0 1.991466 0 0 -0.875834 0 2.27285 0 0 -0.902244 0 2.25059 0 0 -0.461692 -0.846177 0 2.290768 0
99
+ O O51 1 0.55731872 0.67926473 0.39536813 1 0 -0.937267 0 1.991404 0 0 -0.875831 0 2.272789 0 0 -0.902242 0 2.250535 0 0 -0.461745 -0.846175 0 2.290702 0
100
+ O O52 1 0.05874629 0.25011988 0.58631366 1 0 -0.943249 0 2.05022 0 0 -0.867319 0 2.308207 0 0 -0.895236 0 2.288439 0 0 -0.440752 -0.83837 0 2.323148 0
101
+ O O53 1 0.94125283 0.74988034 0.41368672 1 0 -0.943235 0 2.05022 0 0 -0.867306 0 2.30825 0 0 -0.895205 0 2.288448 0 0 -0.440717 -0.838358 0 2.323191 0
102
+ O O54 1 0.26885759 0.90094954 0.28700963 1 0 -0.787824 0 1.977714 0 0 -0.749013 0 2.249761 0 0 -0.770108 0 2.233419 0 0 -0.401699 -0.726501 0 2.259665 0
103
+ O O55 1 0.73114300 0.09905068 0.71299229 1 0 -0.787817 0 1.977673 0 0 -0.749015 0 2.249715 0 0 -0.770109 0 2.233374 0 0 -0.401714 -0.726502 0 2.259607 0
104
+ O O56 1 0.43474923 0.08751676 0.42271550 1 0 -0.921439 0 2.104611 0 0 -0.877057 0 2.384607 0 0 -0.898214 0 2.365542 0 0 -0.458214 -0.846377 0 2.395066 0
105
+ O O57 1 0.56525284 0.91248344 0.57728496 1 0 -0.921494 0 2.104617 0 0 -0.877112 0 2.384598 0 0 -0.898267 0 2.365532 0 0 -0.458234 -0.846435 0 2.395057 0
106
+ O O58 1 0.30373368 0.23043117 0.27426337 1 0 -0.687252 0 1.945328 0 0 -0.627435 0 2.179331 0 0 -0.648393 0 2.161252 0 0 -0.336433 -0.613801 0 2.19251 0
107
+ O O59 1 0.69626512 0.76956769 0.72573624 1 0 -0.687252 0 1.945338 0 0 -0.627459 0 2.179354 0 0 -0.648409 0 2.16127 0 0 -0.336443 -0.613832 0 2.19254 0
108
+ O O60 1 0.59802212 0.09673583 0.26229462 1 0 -0.730942 0 1.982594 0 0 -0.668439 0 2.222327 0 0 -0.691118 0 2.205952 0 0 -0.342962 -0.652785 0 2.233064 0
109
+ O O61 1 0.40197731 0.90326574 0.73770502 1 0 -0.730962 0 1.982633 0 0 -0.668462 0 2.222354 0 0 -0.69114 0 2.205978 0 0 -0.342968 -0.652811 0 2.233086 0
110
+ O O62 1 0.16107165 0.48385879 0.36998756 1 0 -0.930319 0 1.869269 0 0 -0.892182 0 2.063953 0 0 -0.909819 0 2.03183 0 0 -0.64346 -0.870777 0 2.09022 0
111
+ O O63 1 0.83892778 0.51614278 0.63001208 1 0 -0.930359 0 1.869182 0 0 -0.892231 0 2.063869 0 0 -0.909867 0 2.031751 0 0 -0.64348 -0.870824 0 2.090139 0
112
+ O O64 1 0.13911484 0.91672761 0.58219935 1 0 -0.907842 0 1.86269 0 0 -0.871656 0 2.053409 0 0 -0.889261 0 2.021843 0 0 -0.652939 -0.851207 0 2.078858 0
113
+ O O65 1 0.86088365 0.08326991 0.41780100 1 0 -0.907836 0 1.862696 0 0 -0.87165 0 2.053427 0 0 -0.889255 0 2.021861 0 0 -0.652931 -0.851199 0 2.078875 0
qmof_database/relaxed_structures/qmof-3f54b7d.cif ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH9C12INO
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.99029522
5
+ _cell_length_b 8.16111475
6
+ _cell_length_c 18.01409688
7
+ _cell_angle_alpha 92.19335659
8
+ _cell_angle_beta 89.96447857
9
+ _cell_angle_gamma 104.46783530
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH9C12INO
12
+ _chemical_formula_sum 'Cu2 H18 C24 I2 N2 O2'
13
+ _cell_volume 567.58999773
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.96409364 0.47705867 0.54547803 1 0 0.230445 0 2.228208 0 0 0.15326 0 2.710608 0 0 0.16764 0 2.651902 0 0 0.238447 0.145725 0 2.749845 0
49
+ Cu Cu1 1 0.48810203 0.52276412 0.45513026 1 0 0.230686 0 2.231249 0 0 0.153643 0 2.713666 0 0 0.167742 0 2.655198 0 0 0.238679 0.146199 0 2.752806 0
50
+ H H2 1 0.87449980 0.48490220 0.70544064 1 0 0.073896 0 0.960224 0 0 0.077378 0 1.037302 0 0 0.080813 0 1.033857 0 0 0.102978 0.074889 0 1.039777 0
51
+ H H3 1 0.37577928 0.51597744 0.29587009 1 0 0.074188 0 0.961772 0 0 0.077909 0 1.038356 0 0 0.081361 0 1.034853 0 0 0.102964 0.07543 0 1.040827 0
52
+ H H4 1 0.11489332 0.13538695 0.55578556 1 0 0.074795 0 0.949617 0 0 0.079826 0 1.022673 0 0 0.083365 0 1.018455 0 0 0.102583 0.076824 0 1.02631 0
53
+ H H5 1 0.98604772 0.86534328 0.44363070 1 0 0.074871 0 0.949192 0 0 0.080373 0 1.021224 0 0 0.083848 0 1.017107 0 0 0.103183 0.077466 0 1.024743 0
54
+ H H6 1 0.79765534 0.48246044 0.95804161 1 0 0.092303 0 0.9755 0 0 0.099362 0 1.044329 0 0 0.101996 0 1.043406 0 0 0.101978 0.097479 0 1.045006 0
55
+ H H7 1 0.31018215 0.51267371 0.04128105 1 0 0.093342 0 0.973927 0 0 0.100234 0 1.042866 0 0 0.102999 0 1.041756 0 0 0.10212 0.098262 0 1.04366 0
56
+ H H8 1 0.25684286 0.96306896 0.65768678 1 0 0.105503 0 0.964697 0 0 0.11568 0 1.023965 0 0 0.118799 0 1.023918 0 0 0.09232 0.113193 0 1.024498 0
57
+ H H9 1 0.29719360 0.03675989 0.34074015 1 0 0.105848 0 0.963367 0 0 0.116073 0 1.022718 0 0 0.119131 0 1.022683 0 0 0.093056 0.113623 0 1.023258 0
58
+ H H10 1 0.20480182 0.06333307 0.79092887 1 0 0.102365 0 0.960986 0 0 0.109785 0 1.030038 0 0 0.113004 0 1.027227 0 0 0.109574 0.107476 0 1.032067 0
59
+ H H11 1 0.13319476 0.93574337 0.20791098 1 0 0.102553 0 0.959608 0 0 0.110174 0 1.028084 0 0 0.113335 0 1.025401 0 0 0.109774 0.10786 0 1.030079 0
60
+ H H12 1 0.43170671 0.60284154 0.76397995 1 0 0.078261 0 0.989798 0 0 0.084982 0 1.062685 0 0 0.087507 0 1.061825 0 0 0.089554 0.083116 0 1.063263 0
61
+ H H13 1 0.82039733 0.40109887 0.23706665 1 0 0.076982 0 0.991493 0 0 0.083733 0 1.064644 0 0 0.086269 0 1.063756 0 0 0.089301 0.081901 0 1.065163 0
62
+ H H14 1 0.62210157 0.90085118 0.81011611 1 0 0.085921 0 0.970728 0 0 0.0947 0 1.03595 0 0 0.097294 0 1.035245 0 0 0.096556 0.092729 0 1.036739 0
63
+ H H15 1 0.72866681 0.10367357 0.19090331 1 0 0.085753 0 0.968629 0 0 0.094862 0 1.033527 0 0 0.097458 0 1.032816 0 0 0.09669 0.092929 0 1.034256 0
64
+ H H16 1 0.40170515 0.99364923 0.92797297 1 0 0.09834 0 0.956965 0 0 0.107756 0 1.019611 0 0 0.110628 0 1.017813 0 0 0.105539 0.105732 0 1.020872 0
65
+ H H17 1 0.42926259 0.00777194 0.07171659 1 0 0.099392 0 0.95854 0 0 0.108806 0 1.021083 0 0 0.111657 0 1.019303 0 0 0.105736 0.106825 0 1.022279 0
66
+ H H18 1 0.97789087 0.78381429 0.00304381 1 0 0.101534 0 0.953639 0 0 0.110447 0 1.014117 0 0 0.113482 0 1.013047 0 0 0.103807 0.108284 0 1.015001 0
67
+ H H19 1 0.20559804 0.21223238 0.99617327 1 0 0.101568 0 0.958365 0 0 0.110052 0 1.019663 0 0 0.113218 0 1.018335 0 0 0.103405 0.107798 0 1.020688 0
68
+ C C20 1 0.96364473 0.36939231 0.69790440 1 0 0.095185 0 3.677732 0 0 0.05907 0 3.925216 0 0 0.066082 0 3.943429 0 0 0.041322 0.053961 0 3.914022 0
69
+ C C21 1 0.58417999 0.63119273 0.30272879 1 0 0.094351 0 3.680492 0 0 0.058392 0 3.92773 0 0 0.065326 0 3.945916 0 0 0.040282 0.053231 0 3.916786 0
70
+ C C22 1 0.99591406 0.33969542 0.83691383 1 0 0.386137 0 3.735298 0 0 0.368128 0 3.990945 0 0 0.390901 0 3.994107 0 0 0.15974 0.352525 0 3.9888 0
71
+ C C23 1 0.63850100 0.65920729 0.16351914 1 0 0.389831 0 3.731148 0 0 0.370414 0 3.988864 0 0 0.393238 0 3.991966 0 0 0.15996 0.354809 0 3.986735 0
72
+ C C24 1 0.09930449 0.52247238 0.85846262 1 0 -0.056306 0 3.789775 0 0 -0.037484 0 4.019919 0 0 -0.046485 0 4.046678 0 0 -0.025384 -0.03145 0 4.001794 0
73
+ C C25 1 0.56916045 0.47692572 0.14172858 1 0 -0.059288 0 3.789865 0 0 -0.039206 0 4.019055 0 0 -0.048343 0 4.045996 0 0 -0.025463 -0.033092 0 4.000809 0
74
+ C C26 1 0.09271722 0.17254698 0.61406645 1 0 0.142709 0 3.652421 0 0 0.108613 0 3.907644 0 0 0.117521 0 3.921661 0 0 0.046935 0.102456 0 3.8991 0
75
+ C C27 1 0.92116260 0.82807046 0.38554574 1 0 0.141115 0 3.654036 0 0 0.106947 0 3.909199 0 0 0.115739 0 3.923417 0 0 0.045394 0.100869 0 3.900433 0
76
+ C C28 1 0.04068773 0.28300014 0.75845570 1 0 -0.082972 0 3.768584 0 0 -0.061031 0 4.000837 0 0 -0.07186 0 4.025088 0 0 -0.016224 -0.054011 0 3.984667 0
77
+ C C29 1 0.74548392 0.71702899 0.24166178 1 0 -0.081035 0 3.765176 0 0 -0.059646 0 3.998722 0 0 -0.070368 0 4.022876 0 0 -0.015152 -0.052673 0 3.982568 0
78
+ C C30 1 0.97644430 0.57598344 0.92601492 1 0 -0.058958 0 3.707909 0 0 -0.081369 0 3.953968 0 0 -0.080461 0 3.974434 0 0 -0.076947 -0.081792 0 3.940002 0
79
+ C C31 1 0.39861214 0.42126874 0.07365009 1 0 -0.057519 0 3.708965 0 0 -0.079908 0 3.953988 0 0 -0.079003 0 3.974475 0 0 -0.07608 -0.080312 0 3.939985 0
80
+ C C32 1 0.17194734 0.07759650 0.67124879 1 0 -0.109827 0 3.731652 0 0 -0.118686 0 3.978708 0 0 -0.126519 0 3.999662 0 0 -0.087578 -0.113874 0 3.965185 0
81
+ C C33 1 0.09353487 0.92258048 0.32780603 1 0 -0.109964 0 3.73035 0 0 -0.119273 0 3.978176 0 0 -0.126983 0 3.999218 0 0 -0.08802 -0.114524 0 3.964524 0
82
+ C C34 1 0.14393047 0.13269732 0.74440261 1 0 -0.024398 0 3.688658 0 0 -0.053928 0 3.938562 0 0 -0.047752 0 3.954014 0 0 -0.063833 -0.057841 0 3.928088 0
83
+ C C35 1 0.00408958 0.86704543 0.25488024 1 0 -0.02602 0 3.687177 0 0 -0.05536 0 3.93765 0 0 -0.049248 0 3.95313 0 0 -0.064094 -0.059165 0 3.927111 0
84
+ C C36 1 0.32827750 0.64158451 0.81593746 1 0 -0.086134 0 3.755058 0 0 -0.105791 0 3.997736 0 0 -0.106751 0 4.021532 0 0 -0.086516 -0.105018 0 3.98177 0
85
+ C C37 1 0.68321612 0.36044856 0.18463425 1 0 -0.083414 0 3.749271 0 0 -0.103582 0 3.992192 0 0 -0.104528 0 4.015952 0 0 -0.086065 -0.102821 0 3.976223 0
86
+ C C38 1 0.43505527 0.80976758 0.84160957 1 0 -0.076145 0 3.773775 0 0 -0.085425 0 4.019714 0 0 -0.089649 0 4.042921 0 0 -0.091577 -0.082676 0 4.004186 0
87
+ C C39 1 0.63114560 0.19280463 0.15892157 1 0 -0.075614 0 3.767339 0 0 -0.085186 0 4.014103 0 0 -0.089419 0 4.037323 0 0 -0.09189 -0.082483 0 3.998565 0
88
+ C C40 1 0.31186907 0.86160157 0.90885783 1 0 -0.034648 0 3.703579 0 0 -0.053438 0 3.953981 0 0 -0.053213 0 3.974085 0 0 -0.072876 -0.0533 0 3.940127 0
89
+ C C41 1 0.46252788 0.13902498 0.09104185 1 0 -0.03552 0 3.702846 0 0 -0.054355 0 3.953222 0 0 -0.054113 0 3.973452 0 0 -0.073293 -0.054232 0 3.939259 0
90
+ C C42 1 0.07945601 0.74452346 0.95092029 1 0 -0.065394 0 3.730109 0 0 -0.076436 0 3.980076 0 0 -0.080361 0 4.001339 0 0 -0.082304 -0.073843 0 3.965601 0
91
+ C C43 1 0.34309831 0.25335404 0.04861308 1 0 -0.068148 0 3.734832 0 0 -0.078954 0 3.984771 0 0 -0.083074 0 4.006081 0 0 -0.083117 -0.076199 0 3.970233 0
92
+ I I44 1 0.89645276 0.30642532 0.41917389 1 0 -0.351193 0 1.711714 0 0 -0.294535 0 2.147805 0 0 -0.312399 0 2.107646 0 0 -0.173536 -0.281092 0 2.176067 0
93
+ I I45 1 0.59577924 0.69401985 0.58119249 1 0 -0.351949 0 1.712414 0 0 -0.29526 0 2.148569 0 0 -0.313263 0 2.108446 0 0 -0.173485 -0.281727 0 2.176875 0
94
+ N N46 1 0.98760392 0.31558680 0.62695775 1 0 -0.262579 0 3.364666 0 0 -0.186557 0 3.644986 0 0 -0.201648 0 3.656541 0 0 -0.360238 -0.177236 0 3.63761 0
95
+ N N47 1 0.66890640 0.68504505 0.37343477 1 0 -0.263284 0 3.365156 0 0 -0.186654 0 3.644107 0 0 -0.201643 0 3.655662 0 0 -0.359395 -0.177384 0 3.636694 0
96
+ O O48 1 0.87476759 0.23086381 0.88253538 1 0 -0.457959 0 1.914058 0 0 -0.413635 0 2.119851 0 0 -0.431017 0 2.116842 0 0 -0.254318 -0.401768 0 2.121792 0
97
+ O O49 1 0.61565386 0.76683733 0.11827980 1 0 -0.459606 0 1.912027 0 0 -0.414897 0 2.118461 0 0 -0.432257 0 2.115279 0 0 -0.254492 -0.40308 0 2.120568 0
qmof_database/relaxed_structures/qmof-40d5d11.cif ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH22C26(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.19893858
5
+ _cell_length_b 10.19900748
6
+ _cell_length_c 12.33747991
7
+ _cell_angle_alpha 81.72263000
8
+ _cell_angle_beta 81.72222363
9
+ _cell_angle_gamma 88.67011129
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH22C26(NO)6
12
+ _chemical_formula_sum 'Zn2 H44 C52 N12 O12'
13
+ _cell_volume 1256.72922674
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Zn Zn0 1 0.56995776 0.43005253 0.75000026 1 0 0.68922 0.700745 0 2.386138 0
34
+ Zn Zn1 1 0.43003967 0.56995579 0.25000001 1 0 0.689233 0.700773 0 2.386034 0
35
+ H H2 1 0.70442338 0.60318222 0.87690492 1 0 0.122871 0.098419 0 0.996465 0
36
+ H H3 1 0.39682958 0.29558897 0.62307668 1 0 0.122858 0.098404 0 0.996372 0
37
+ H H4 1 0.29558928 0.39681859 0.12307750 1 0 0.122835 0.09837 0 0.996443 0
38
+ H H5 1 0.60317191 0.70441349 0.37692136 1 0 0.122851 0.098388 0 0.996387 0
39
+ H H6 1 0.56895882 0.00134591 0.78654440 1 0 0.110712 0.117282 0 1.017842 0
40
+ H H7 1 0.99865738 0.43103672 0.71345899 1 0 0.110695 0.117285 0 1.017945 0
41
+ H H8 1 0.43103371 0.99865243 0.21345989 1 0 0.110697 0.117253 0 1.017886 0
42
+ H H9 1 0.00134010 0.56896165 0.28654477 1 0 0.110709 0.117271 0 1.018004 0
43
+ H H10 1 0.44674519 0.91502513 0.64780109 1 0 0.111597 0.116152 0 1.017465 0
44
+ H H11 1 0.08498529 0.55324454 0.85220641 1 0 0.111541 0.116162 0 1.01743 0
45
+ H H12 1 0.55324620 0.08498405 0.35220460 1 0 0.111552 0.116164 0 1.017455 0
46
+ H H13 1 0.91501316 0.44675481 0.14779795 1 0 0.11155 0.116153 0 1.017525 0
47
+ H H14 1 0.46365389 0.67391495 0.62934672 1 0 0.120557 0.093311 0 0.992323 0
48
+ H H15 1 0.32609822 0.53634280 0.87064693 1 0 0.120599 0.093355 0 0.992303 0
49
+ H H16 1 0.53634065 0.32609644 0.37064705 1 0 0.120618 0.093396 0 0.992337 0
50
+ H H17 1 0.67389828 0.46366058 0.12935316 1 0 0.120592 0.093331 0 0.992355 0
51
+ H H18 1 0.70664451 0.96552577 0.92588102 1 0 0.108425 0.066162 0 1.040861 0
52
+ H H19 1 0.03448225 0.29336776 0.57411406 1 0 0.108442 0.066198 0 1.040926 0
53
+ H H20 1 0.29335999 0.03447274 0.07411711 1 0 0.108422 0.066175 0 1.0408 0
54
+ H H21 1 0.96551728 0.70663070 0.42588542 1 0 0.108447 0.066173 0 1.040932 0
55
+ H H22 1 0.14287375 0.84482294 0.16146344 1 0 0.095945 0.100551 0 1.037003 0
56
+ H H23 1 0.15517740 0.85712972 0.33853662 1 0 0.095942 0.100529 0 1.036981 0
57
+ H H24 1 0.85712775 0.15517751 0.83853562 1 0 0.095936 0.100498 0 1.036993 0
58
+ H H25 1 0.84482603 0.14287169 0.66146456 1 0 0.095942 0.100537 0 1.036986 0
59
+ H H26 1 0.78360430 0.06118579 0.24469877 1 0 0.095447 0.089445 0 1.038267 0
60
+ H H27 1 0.93880392 0.21639474 0.25530658 1 0 0.095439 0.089383 0 1.038363 0
61
+ H H28 1 0.21640117 0.93881471 0.75529904 1 0 0.095419 0.089395 0 1.038335 0
62
+ H H29 1 0.06118856 0.78359955 0.74470302 1 0 0.095415 0.08941 0 1.038378 0
63
+ H H30 1 0.67770784 0.95535309 0.11179753 1 0 0.102466 0.114234 0 1.020833 0
64
+ H H31 1 0.04464534 0.32229342 0.38820270 1 0 0.102453 0.114232 0 1.020864 0
65
+ H H32 1 0.32229261 0.04464831 0.88820397 1 0 0.102467 0.114267 0 1.020817 0
66
+ H H33 1 0.95534917 0.67770493 0.61180138 1 0 0.102445 0.114237 0 1.020781 0
67
+ H H34 1 0.99216946 0.63721922 0.99228505 1 0 0.085343 0.110711 0 1.053207 0
68
+ H H35 1 0.36277993 0.00783799 0.50771805 1 0 0.085314 0.110713 0 1.053166 0
69
+ H H36 1 0.00783294 0.36278116 0.00771878 1 0 0.085321 0.110692 0 1.053185 0
70
+ H H37 1 0.63722050 0.99216438 0.49228416 1 0 0.08534 0.110729 0 1.053122 0
71
+ H H38 1 0.13776154 0.66297927 0.05308536 1 0 0.087564 0.129989 0 1.008302 0
72
+ H H39 1 0.33701961 0.86224408 0.44691660 1 0 0.087548 0.129969 0 1.008341 0
73
+ H H40 1 0.86223790 0.33702009 0.94691889 1 0 0.087557 0.129984 0 1.008336 0
74
+ H H41 1 0.66298087 0.13775535 0.55308429 1 0 0.087532 0.129935 0 1.00835 0
75
+ H H42 1 0.10737597 0.76291111 0.92945886 1 0 0.089001 0.127295 0 1.024819 0
76
+ H H43 1 0.23708195 0.89263356 0.57054156 1 0 0.089035 0.127315 0 1.024825 0
77
+ H H44 1 0.89262652 0.23708537 0.07054214 1 0 0.089022 0.127337 0 1.024821 0
78
+ H H45 1 0.76291750 0.10736682 0.42946096 1 0 0.089015 0.12726 0 1.024789 0
79
+ C C46 1 0.64988968 0.67528187 0.82640819 1 0 0.065306 0.079207 0 3.854783 0
80
+ C C47 1 0.32473106 0.35011672 0.67357749 1 0 0.065307 0.079377 0 3.854592 0
81
+ C C48 1 0.35011787 0.32472674 0.17357880 1 0 0.065332 0.079451 0 3.85455 0
82
+ C C49 1 0.67526943 0.64988271 0.32642341 1 0 0.065317 0.079417 0 3.854654 0
83
+ C C50 1 0.64809073 0.80899333 0.84050400 1 0 0.000684 0.02773 0 4.007528 0
84
+ C C51 1 0.19101684 0.35191738 0.65948700 1 0 0.000685 0.0277 0 4.007583 0
85
+ C C52 1 0.35191281 0.19100820 0.15949067 1 0 0.000711 0.027564 0 4.007495 0
86
+ C C53 1 0.80898163 0.64808400 0.34051472 1 0 0.000702 0.027694 0 4.007583 0
87
+ C C54 1 0.57304995 0.89690598 0.77582504 1 0 -0.048551 -0.042674 0 3.878632 0
88
+ C C55 1 0.10309662 0.42694918 0.72417463 1 0 -0.048543 -0.042775 0 3.878652 0
89
+ C C56 1 0.42694855 0.10309243 0.22417699 1 0 -0.04856 -0.042643 0 3.878646 0
90
+ C C57 1 0.89690185 0.57305120 0.27582800 1 0 -0.048511 -0.042733 0 3.878544 0
91
+ C C58 1 0.50530785 0.84928295 0.69952153 1 0 -0.077328 -0.111524 0 3.962296 0
92
+ C C59 1 0.15072984 0.49468730 0.80047996 1 0 -0.077327 -0.111591 0 3.962423 0
93
+ C C60 1 0.49468565 0.15072338 0.30047856 1 0 -0.07731 -0.111567 0 3.962324 0
94
+ C C61 1 0.84926665 0.50531407 0.19952197 1 0 -0.077346 -0.111577 0 3.962295 0
95
+ C C62 1 0.51382315 0.71552803 0.68899460 1 0 0.050501 0.088816 0 3.927935 0
96
+ C C63 1 0.28448463 0.48617855 0.81099935 1 0 0.050505 0.088856 0 3.928029 0
97
+ C C64 1 0.48617927 0.28448436 0.31100065 1 0 0.050479 0.088805 0 3.927913 0
98
+ C C65 1 0.71551186 0.51382082 0.18900360 1 0 0.050496 0.088889 0 3.928009 0
99
+ C C66 1 0.71932511 0.85891216 0.92060009 1 0 0.077501 0.085714 0 3.946592 0
100
+ C C67 1 0.14108974 0.28068594 0.57939548 1 0 0.077551 0.085638 0 3.94654 0
101
+ C C68 1 0.28067248 0.14108932 0.07939603 1 0 0.077543 0.085715 0 3.947038 0
102
+ C C69 1 0.85891073 0.71931547 0.42060521 1 0 0.077558 0.085738 0 3.946481 0
103
+ C C70 1 0.85122223 0.84328261 0.05848107 1 0 0.085067 0.14442 0 4.030142 0
104
+ C C71 1 0.15672241 0.14878359 0.44151481 1 0 0.085169 0.144397 0 4.030151 0
105
+ C C72 1 0.14877924 0.15672082 0.94151767 1 0 0.085098 0.14436 0 4.029978 0
106
+ C C73 1 0.84327704 0.85121680 0.55848772 1 0 0.085146 0.14434 0 4.030223 0
107
+ C C74 1 0.98263824 0.80832475 0.07499426 1 0 -0.005756 0.111446 0 3.940467 0
108
+ C C75 1 0.19167696 0.01736481 0.42500428 1 0 -0.005758 0.111497 0 3.940298 0
109
+ C C76 1 0.01736132 0.19167674 0.92500165 1 0 -0.005812 0.111446 0 3.940457 0
110
+ C C77 1 0.80832547 0.98263560 0.57499792 1 0 -0.005798 0.111471 0 3.940329 0
111
+ C C78 1 0.04043459 0.86935250 0.15057151 1 0 -0.094131 -0.18748 0 3.936553 0
112
+ C C79 1 0.13064727 0.95956816 0.34942496 1 0 -0.094113 -0.187424 0 3.93651 0
113
+ C C80 1 0.95956693 0.13064799 0.84942592 1 0 -0.094083 -0.187361 0 3.936627 0
114
+ C C81 1 0.86935416 0.04043224 0.65057736 1 0 -0.094078 -0.187437 0 3.936461 0
115
+ C C82 1 0.97275245 0.96321074 0.21087515 1 0 -0.012751 0.065061 0 4.018705 0
116
+ C C83 1 0.03679193 0.02724966 0.28912218 1 0 -0.012757 0.064971 0 4.018746 0
117
+ C C84 1 0.02725101 0.03679372 0.78912164 1 0 -0.012756 0.065072 0 4.018652 0
118
+ C C85 1 0.96320855 0.97274776 0.71088055 1 0 -0.012726 0.065083 0 4.018694 0
119
+ C C86 1 0.84073740 0.99302767 0.19575033 1 0 -0.095678 -0.125165 0 4.010732 0
120
+ C C87 1 0.00696849 0.15926356 0.30424824 1 0 -0.095704 -0.125072 0 4.010693 0
121
+ C C88 1 0.15927006 0.00697685 0.80424441 1 0 -0.095662 -0.125121 0 4.010593 0
122
+ C C89 1 0.99302700 0.84073179 0.69575849 1 0 -0.095698 -0.125182 0 4.010755 0
123
+ C C90 1 0.78077680 0.93355761 0.12141703 1 0 -0.094317 -0.158955 0 3.986676 0
124
+ C C91 1 0.06644580 0.21922464 0.37858071 1 0 -0.094303 -0.158977 0 3.986693 0
125
+ C C92 1 0.21922365 0.06644679 0.87858253 1 0 -0.094326 -0.159031 0 3.98672 0
126
+ C C93 1 0.93355069 0.78077373 0.62142316 1 0 -0.094318 -0.158986 0 3.986603 0
127
+ C C94 1 0.05938138 0.71179624 0.00948299 1 0 -0.245728 -0.412477 0 3.976852 0
128
+ C C95 1 0.28820431 0.94062433 0.49051831 1 0 -0.245707 -0.412511 0 3.976879 0
129
+ C C96 1 0.94062007 0.28820418 0.99051851 1 0 -0.245698 -0.412505 0 3.976818 0
130
+ C C97 1 0.71179714 0.05937609 0.50948319 1 0 -0.245691 -0.412414 0 3.976751 0
131
+ N N98 1 0.58405808 0.62982851 0.75273933 1 0 -0.334092 -0.236363 0 3.600734 0
132
+ N N99 1 0.37018278 0.41594185 0.74725132 1 0 -0.334046 -0.236395 0 3.60047 0
133
+ N N100 1 0.41594542 0.37018299 0.24725103 1 0 -0.334073 -0.236469 0 3.600547 0
134
+ N N101 1 0.62981671 0.58405957 0.25274866 1 0 -0.334066 -0.236472 0 3.600526 0
135
+ N N102 1 0.79295150 0.78507642 0.98092123 1 0 -0.306235 -0.275439 0 3.337025 0
136
+ N N103 1 0.21493173 0.20705504 0.51906811 1 0 -0.306377 -0.275408 0 3.336914 0
137
+ N N104 1 0.20705492 0.21491804 0.01908281 1 0 -0.306292 -0.275378 0 3.3374 0
138
+ N N105 1 0.78506871 0.79294735 0.48093329 1 0 -0.306371 -0.275447 0 3.336918 0
139
+ N N106 1 0.75306192 0.39857715 0.58429299 1 0 0.097498 0.695209 0 4.407376 0
140
+ N N107 1 0.60141866 0.24692677 0.91570275 1 0 0.097434 0.69504 0 4.407229 0
141
+ N N108 1 0.24693756 0.60141625 0.41571271 1 0 0.097345 0.695241 0 4.40728 0
142
+ N N109 1 0.39857721 0.75305795 0.08428968 1 0 0.097454 0.695305 0 4.407381 0
143
+ O O110 1 0.62623367 0.39967677 0.58148648 1 0 -0.205242 -0.447433 0 2.01453 0
144
+ O O111 1 0.60032012 0.37375440 0.91850954 1 0 -0.205218 -0.447402 0 2.01452 0
145
+ O O112 1 0.37376475 0.60032856 0.41851563 1 0 -0.205218 -0.447468 0 2.014507 0
146
+ O O113 1 0.39967474 0.62623231 0.08148197 1 0 -0.205243 -0.447494 0 2.014565 0
147
+ O O114 1 0.78910081 0.41107727 0.67775437 1 0 -0.189336 -0.441102 0 1.994923 0
148
+ O O115 1 0.58891404 0.21088948 0.82224243 1 0 -0.189287 -0.441099 0 1.994951 0
149
+ O O116 1 0.21089668 0.58891511 0.32225246 1 0 -0.189224 -0.44108 0 1.99492 0
150
+ O O117 1 0.41108183 0.78909625 0.17774908 1 0 -0.189268 -0.441113 0 1.994962 0
151
+ O O118 1 0.61458045 0.16718585 0.99864253 1 0 -0.141976 -0.372799 0 1.995247 0
152
+ O O119 1 0.83280352 0.38542703 0.50135166 1 0 -0.141967 -0.372867 0 1.9954 0
153
+ O O120 1 0.38542529 0.83280090 0.00134944 1 0 -0.142 -0.372926 0 1.995332 0
154
+ O O121 1 0.16719596 0.61456237 0.49865691 1 0 -0.141963 -0.372901 0 1.995222 0
qmof_database/relaxed_structures/qmof-425fd89.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu2H21C23(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.67997726
5
+ _cell_length_b 9.97432426
6
+ _cell_length_c 16.67190552
7
+ _cell_angle_alpha 89.60002045
8
+ _cell_angle_beta 77.55877941
9
+ _cell_angle_gamma 77.42528467
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu2H21C23(NO)6
12
+ _chemical_formula_sum 'Cu4 H42 C46 N12 O12'
13
+ _cell_volume 1374.49004536
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.31517450 0.00493582 0.34536794 1 1.024635 2.1e-05 0.72127 0.749903 3.2e-05 2.335646 0.0
35
+ Cu Cu1 1 0.68483031 0.99506159 0.65463083 1 1.024958 -0.000152 0.721219 0.749809 -0.000214 2.335628 0.0
36
+ Cu Cu2 1 0.30764920 0.98976365 0.70199422 1 1.036339 -7.1e-05 0.745792 0.774315 -9.6e-05 2.335788 0.0
37
+ Cu Cu3 1 0.69235089 0.01023379 0.29800629 1 1.036271 0.000124 0.745864 0.774383 0.000198 2.335766 0.0
38
+ H H4 1 0.96727525 0.72769656 0.50136673 1 0.514648 0.0 0.304182 0.265175 0.0 1.030025 0.0
39
+ H H5 1 0.03272642 0.27230394 0.49863299 1 0.514632 -0.0 0.304182 0.265092 0.0 1.030062 0.0
40
+ H H6 1 0.95685977 0.72758680 0.61290543 1 0.482136 0.0 0.298465 0.247601 0.0 1.060518 0.0
41
+ H H7 1 0.04314045 0.27241475 0.38709385 1 0.482142 0.0 0.298475 0.247612 0.0 1.060539 0.0
42
+ H H8 1 0.37339751 0.12971770 0.52036018 1 0.143247 -1e-06 0.138692 0.111047 -0.0 0.981079 0.0
43
+ H H9 1 0.62660297 0.87028282 0.47963968 1 0.143234 -0.0 0.138692 0.111083 -0.0 0.981056 0.0
44
+ H H10 1 0.23374081 0.81438271 0.22987029 1 0.081135 0.0 0.106043 0.090848 0.0 0.981265 0.0
45
+ H H11 1 0.76625783 0.18561578 0.77012858 1 0.081121 0.0 0.106038 0.09086 0.0 0.981258 0.0
46
+ H H12 1 0.02546785 0.87750061 0.27267716 1 0.047656 -0.0 0.098212 0.065347 -0.0 1.013956 0.0
47
+ H H13 1 0.97452935 0.12249890 0.72732307 1 0.047667 -1e-06 0.098215 0.065356 -1e-06 1.013979 0.0
48
+ H H14 1 0.23160502 0.59495811 0.29653711 1 0.039145 -1e-06 0.088115 0.085315 -0.0 1.041825 0.0
49
+ H H15 1 0.76839192 0.40504243 0.70346315 1 0.03912 1e-06 0.088117 0.085323 1e-06 1.041867 0.0
50
+ H H16 1 0.06371902 0.63238186 0.24787367 1 0.063042 -1e-06 0.101029 0.11399 -1e-06 0.98938 0.0
51
+ H H17 1 0.93627725 0.36761664 0.75212607 1 0.063081 2e-06 0.101017 0.113988 1e-06 0.989288 0.0
52
+ H H18 1 0.87301742 0.70563677 0.37471339 1 0.079551 -1e-06 0.099861 0.070825 -0.0 1.007829 0.0
53
+ H H19 1 0.12698019 0.29436582 0.62528679 1 0.079581 -0.0 0.099864 0.070817 -0.0 1.007878 0.0
54
+ H H20 1 0.00146843 0.55249796 0.39786137 1 0.067681 -0.0 0.106714 0.087854 -0.0 0.982964 0.0
55
+ H H21 1 0.99852852 0.44750258 0.60213949 1 0.06768 0.0 0.106724 0.087886 0.0 0.982908 0.0
56
+ H H22 1 0.08500485 0.89905416 0.84550340 1 0.036391 -1e-06 0.109726 0.089706 -0.0 0.964261 0.0
57
+ H H23 1 0.91499604 0.10094944 0.15449521 1 0.036423 -0.0 0.10974 0.089745 -0.0 0.964278 0.0
58
+ H H24 1 0.19857493 0.73113142 0.81731577 1 0.041797 0.0 0.102941 0.077151 0.0 0.992881 0.0
59
+ H H25 1 0.80142387 0.26887115 0.18268487 1 0.041805 -1e-06 0.102935 0.0772 -1e-06 0.992909 0.0
60
+ H H26 1 0.91996868 0.71029630 0.86414320 1 0.043051 2e-06 0.103044 0.109381 1e-06 0.961597 0.0
61
+ H H27 1 0.08002696 0.28970938 0.13585599 1 0.042998 -1e-06 0.103038 0.109373 -1e-06 0.961595 0.0
62
+ H H28 1 0.84705941 0.84935516 0.80516032 1 0.078435 0.0 0.093593 0.100791 0.0 1.036895 0.0
63
+ H H29 1 0.15294121 0.15064947 0.19483771 1 0.078475 -0.0 0.093608 0.100829 -0.0 1.036923 0.0
64
+ H H30 1 0.05979854 0.56877736 0.73708917 1 0.077334 1e-06 0.106589 0.082957 1e-06 0.983138 0.0
65
+ H H31 1 0.94019907 0.43122522 0.26291161 1 0.077285 -1e-06 0.106581 0.082942 -1e-06 0.983174 0.0
66
+ H H32 1 0.85632459 0.63575993 0.73004692 1 0.058162 1e-06 0.112899 0.090329 1e-06 0.976587 0.0
67
+ H H33 1 0.14367250 0.36424472 0.26995271 1 0.058162 -1e-06 0.112907 0.090334 -0.0 0.976564 0.0
68
+ H H34 1 0.32982467 0.51099813 0.47749345 1 0.112338 0.0 0.102094 0.106171 0.0 1.007109 0.0
69
+ H H35 1 0.67017475 0.48899726 0.52250714 1 0.112368 -0.0 0.102088 0.106188 -0.0 1.006994 0.0
70
+ H H36 1 0.46253522 0.70709880 0.43692878 1 0.07283 0.0 0.09984 0.102362 0.0 1.020155 0.0
71
+ H H37 1 0.53747250 0.29289652 0.56307386 1 0.073222 -0.0 0.099813 0.102365 -0.0 1.020147 0.0
72
+ H H38 1 0.66930211 0.51691621 0.19646852 1 0.100834 -2e-06 0.105066 0.107536 -1e-06 1.00023 0.0
73
+ H H39 1 0.33070102 0.48308325 0.80353403 1 0.100784 2e-06 0.105033 0.107513 2e-06 1.000265 0.0
74
+ H H40 1 0.53992463 0.31612392 0.23823800 1 0.082167 -1e-06 0.104624 0.10958 -0.0 1.015252 0.0
75
+ H H41 1 0.46007258 0.68387559 0.76176223 1 0.082124 0.0 0.104622 0.109576 0.0 1.015246 0.0
76
+ H H42 1 0.26967479 0.94953829 0.10393957 1 0.097414 -1e-06 0.106332 0.108193 -0.0 1.012381 0.0
77
+ H H43 1 0.73032492 0.05046531 0.89606036 1 0.097396 1e-06 0.106325 0.108173 1e-06 1.012414 0.0
78
+ H H44 1 0.73010161 0.06218261 0.04661944 1 0.091263 -1e-06 0.104815 0.109339 -0.0 1.004077 0.0
79
+ H H45 1 0.26989836 0.93781997 0.95337987 1 0.091237 -0.0 0.104822 0.109333 -0.0 1.00405 0.0
80
+ C C46 1 0.30607459 0.04950670 0.52554694 1 1.025739 -1e-06 0.144982 0.185383 0.0 3.981073 0.0
81
+ C C47 1 0.69392707 0.95049382 0.47445158 1 1.025859 -0.0 0.144953 0.185215 0.0 3.981094 0.0
82
+ C C48 1 0.17227737 0.89319520 0.57929848 1 0.407647 -1e-06 0.083652 0.025404 -0.0 3.931023 0.0
83
+ C C49 1 0.82772625 0.10680222 0.42069982 1 0.407642 1e-06 0.083658 0.025412 1e-06 3.93104 0.0
84
+ C C50 1 0.17531054 0.89649023 0.49477285 1 0.37375 1e-06 0.083029 0.016576 1e-06 3.955256 0.0
85
+ C C51 1 0.82469400 0.10350821 0.50522535 1 0.37374 -1e-06 0.083069 0.016583 -1e-06 3.955205 0.0
86
+ C C52 1 0.12631961 0.82855100 0.42884904 1 1.208685 -0.0 0.244026 0.334389 -0.0 4.119426 0.0
87
+ C C53 1 0.87368350 0.17144847 0.57115051 1 1.208686 0.0 0.244023 0.334288 -0.0 4.119418 0.0
88
+ C C54 1 0.13743986 0.81076447 0.28409390 1 0.291619 2e-06 -0.066113 0.010949 2e-06 3.916634 0.0
89
+ C C55 1 0.86255760 0.18923402 0.71590571 1 0.29167 -1e-06 -0.066079 0.010941 -1e-06 3.916669 0.0
90
+ C C56 1 0.11414152 0.66447217 0.29764146 1 -0.005349 1e-06 -0.166171 -0.210502 1e-06 3.928972 0.0
91
+ C C57 1 0.88585476 0.33552633 0.70235828 1 -0.005437 -0.0 -0.166166 -0.210495 0.0 3.928927 0.0
92
+ C C58 1 0.99764821 0.65893623 0.37942632 1 0.261058 -0.0 -0.059485 0.011036 -0.0 3.879409 0.0
93
+ C C59 1 0.00234992 0.34106430 0.62057440 1 0.261065 0.0 -0.059506 0.010961 0.0 3.879325 0.0
94
+ C C60 1 0.11555095 0.82326124 0.65483460 1 1.164665 -1e-06 0.245891 0.336399 -1e-06 4.102382 0.0
95
+ C C61 1 0.88445123 0.17673721 0.34516447 1 1.16471 -1e-06 0.245941 0.336505 -0.0 4.102337 0.0
96
+ C C62 1 0.10391614 0.81276310 0.80113590 1 0.343288 0.0 -0.064277 0.000398 0.0 3.950597 0.0
97
+ C C63 1 0.89608357 0.18724051 0.19886344 1 0.34318 2e-06 -0.064321 0.000202 2e-06 3.950627 0.0
98
+ C C64 1 0.94855492 0.76215144 0.80623947 1 -0.040208 0.0 -0.164638 -0.211234 1e-06 3.933955 0.0
99
+ C C65 1 0.05144452 0.23785320 0.19375990 1 -0.040182 1e-06 -0.164644 -0.211221 1e-06 3.933998 0.0
100
+ C C66 1 0.97026770 0.66414081 0.73295210 1 0.283428 1e-06 -0.057403 0.005315 1e-06 3.883811 0.0
101
+ C C67 1 0.02973056 0.33586384 0.26704739 1 0.283391 -1e-06 -0.057402 0.005396 -0.0 3.883668 0.0
102
+ C C68 1 0.33825829 0.28950121 0.38162799 1 1.550768 0.0 0.21245 0.579882 0.0 4.19464 0.0
103
+ C C69 1 0.66174061 0.71049624 0.61837205 1 1.550391 -0.0 0.212395 0.57986 -1e-06 4.194604 0.0
104
+ C C70 1 0.42793155 0.40182809 0.36013823 1 -0.016897 1e-06 -0.01922 -0.036672 1e-06 3.977024 0.0
105
+ C C71 1 0.57206658 0.59817244 0.63986189 1 -0.016613 -1e-06 -0.019246 -0.036728 -1e-06 3.977047 0.0
106
+ C C72 1 0.40627665 0.51155933 0.41645545 1 0.021792 -0.0 -0.08569 -0.095698 0.0 3.977451 0.0
107
+ C C73 1 0.59372056 0.48844018 0.58354598 1 0.021823 -0.0 -0.085656 -0.095652 -0.0 3.977266 0.0
108
+ C C74 1 0.47979183 0.62106917 0.39362017 1 -0.100277 1e-06 -0.087025 -0.09598 1e-06 3.97033 0.0
109
+ C C75 1 0.52020775 0.37893031 0.60638219 1 -0.100661 0.0 -0.087002 -0.095943 0.0 3.970334 0.0
110
+ C C76 1 0.57372000 0.62359762 0.31407556 1 -0.059294 1e-06 -0.013121 -0.015085 1e-06 3.940672 0.0
111
+ C C77 1 0.42628062 0.37639775 0.68592610 1 -0.059224 -0.0 -0.013191 -0.015253 -0.0 3.940706 0.0
112
+ C C78 1 0.59589089 0.51315345 0.25808223 1 -0.023127 -1e-06 -0.085897 -0.103192 -1e-06 3.981944 0.0
113
+ C C79 1 0.40411184 0.48684294 0.74191978 1 -0.022803 2e-06 -0.085844 -0.103131 1e-06 3.981908 0.0
114
+ C C80 1 0.52439275 0.40258698 0.28106938 1 -0.09015 -1e-06 -0.087592 -0.102862 -1e-06 3.987645 0.0
115
+ C C81 1 0.47560776 0.59741353 0.71893227 1 -0.090411 1e-06 -0.087611 -0.102891 1e-06 3.987564 0.0
116
+ C C82 1 0.65332737 0.74126571 0.28748202 1 1.555542 -0.0 0.196331 0.558797 1e-06 4.217162 0.0
117
+ C C83 1 0.34666044 0.25873382 0.71252648 1 1.555646 -0.0 0.19646 0.55902 -0.0 4.217123 0.0
118
+ C C84 1 0.50067111 0.01340803 0.17350967 1 1.575157 1e-06 0.221216 0.589638 2e-06 4.13091 0.0
119
+ C C85 1 0.49933055 0.98659249 0.82648885 1 1.575084 -0.0 0.221179 0.589578 -1e-06 4.130695 0.0
120
+ C C86 1 0.49976924 0.00722318 0.08380901 1 -0.076932 1e-06 -0.012711 -0.021967 1e-06 3.952067 0.0
121
+ C C87 1 0.50023464 0.99277322 0.91618927 1 -0.077003 -3e-06 -0.012727 -0.021945 -3e-06 3.951951 0.0
122
+ C C88 1 0.36968311 0.97190274 0.05791688 1 0.001688 -1e-06 -0.084421 -0.10091 -0.0 3.984865 0.0
123
+ C C89 1 0.63031880 0.02809675 0.94208102 1 0.001661 1e-06 -0.084423 -0.100932 1e-06 3.984873 0.0
124
+ C C90 1 0.63009571 0.03521061 0.02533057 1 -0.049537 -0.0 -0.083982 -0.094816 -0.0 3.975105 0.0
125
+ C C91 1 0.36990646 0.96478786 0.97466610 1 -0.049374 0.0 -0.084031 -0.094867 0.0 3.975022 0.0
126
+ N N92 1 0.25933959 0.99594255 0.46406248 1 -1.158598 3.1e-05 -0.379752 -0.330616 2.4e-05 3.670452 0.0
127
+ N N93 1 0.74066231 0.00405695 0.53593421 1 -1.158505 -1.4e-05 -0.37984 -0.330607 -1e-05 3.670483 0.0
128
+ N N94 1 0.25490337 0.99077145 0.59538940 1 -1.152877 9e-06 -0.3777 -0.310904 8e-06 3.647295 0.0
129
+ N N95 1 0.74509591 0.00922909 0.40460819 1 -1.15295 3.1e-05 -0.377629 -0.310772 2.4e-05 3.64714 0.0
130
+ N N96 1 0.17974139 0.86830752 0.35443280 1 -1.182868 2e-05 -0.402066 -0.396921 1.5e-05 3.516428 0.0
131
+ N N97 1 0.82026146 0.13169298 0.64556678 1 -1.182862 -2.4e-05 -0.402085 -0.396874 -1.7e-05 3.516441 0.0
132
+ N N98 1 0.03979025 0.73137039 0.44464518 1 -1.264282 1e-06 -0.42276 -0.319466 0.0 3.533156 0.0
133
+ N N99 1 0.96021075 0.26862807 0.55535402 1 -1.264295 -0.0 -0.422757 -0.319318 -0.0 3.533049 0.0
134
+ N N100 1 0.16434782 0.85923103 0.71959688 1 -1.184572 -6e-06 -0.396889 -0.390857 -3e-06 3.512328 0.0
135
+ N N101 1 0.83565134 0.14076540 0.28040254 1 -1.184566 2.5e-05 -0.396872 -0.390821 2e-05 3.512168 0.0
136
+ N N102 1 0.02369519 0.73027639 0.65652558 1 -1.222349 1e-06 -0.423952 -0.338465 1e-06 3.559622 0.0
137
+ N N103 1 0.97630648 0.26972412 0.34347354 1 -1.222273 -0.0 -0.423978 -0.338581 0.0 3.559592 0.0
138
+ O O104 1 0.40783221 0.17072406 0.34664270 1 -1.144666 1.2e-05 -0.330328 -0.577184 9e-06 2.473709 0.0
139
+ O O105 1 0.59216997 0.82927440 0.65335577 1 -1.14461 -1.8e-05 -0.330317 -0.577135 -1.2e-05 2.473544 0.0
140
+ O O106 1 0.20040804 0.32018036 0.42968282 1 -1.199103 1e-06 -0.313229 -0.556476 1e-06 2.24615 0.0
141
+ O O107 1 0.79959009 0.67982017 0.57031791 1 -1.199099 0.0 -0.313213 -0.556498 0.0 2.246174 0.0
142
+ O O108 1 0.58554058 0.85672061 0.33042185 1 -1.131581 2.7e-05 -0.341902 -0.591229 2.1e-05 2.467825 0.0
143
+ O O109 1 0.41445479 0.14327686 0.66957979 1 -1.131547 -9e-06 -0.341937 -0.591265 -5e-06 2.467588 0.0
144
+ O O110 1 0.77485611 0.72466949 0.23006858 1 -1.154054 -3e-06 -0.3267 -0.543966 -2e-06 2.089014 0.0
145
+ O O111 1 0.22514871 0.27532791 0.76993199 1 -1.154279 0.0 -0.326721 -0.544039 1e-06 2.089507 0.0
146
+ O O112 1 0.37238174 0.99700887 0.22307638 1 -1.152948 7e-06 -0.319237 -0.533256 5e-06 2.414423 0.0
147
+ O O113 1 0.62762069 0.00298857 0.77692146 1 -1.153328 -1.8e-05 -0.319161 -0.533144 -1.2e-05 2.414218 0.0
148
+ O O114 1 0.62921852 0.03435162 0.19155149 1 -1.126287 1.7e-05 -0.319211 -0.531607 1.3e-05 2.402706 0.0
149
+ O O115 1 0.37078642 0.96564991 0.80844605 1 -1.12639 -1.1e-05 -0.319281 -0.531644 -7e-06 2.402684 0.0
qmof_database/relaxed_structures/qmof-44399ca.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH15C22(NO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.05564014
5
+ _cell_length_b 15.20847372
6
+ _cell_length_c 17.39588667
7
+ _cell_angle_alpha 83.28127332
8
+ _cell_angle_beta 97.18201408
9
+ _cell_angle_gamma 89.26100145
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH15C22(NO2)3
12
+ _chemical_formula_sum 'Zn2 H30 C44 N6 O12'
13
+ _cell_volume 3662.68513988
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 0.60766677 0.49880124 0.50798743 1 1.288134 0 0.674056 0.837886 0 2.367869 0
35
+ Zn Zn1 1 0.39973401 0.50361731 0.49589947 1 1.295811 0 0.676301 0.841209 0 2.369551 0
36
+ H H2 1 0.37350895 0.41229810 0.73572346 1 0.077111 0 0.101457 0.108171 0 1.013246 0
37
+ H H3 1 0.63219142 0.53150183 0.25549886 1 0.087892 0 0.103449 0.112703 0 0.998003 0
38
+ H H4 1 0.10017096 0.44075911 0.62098186 1 0.070357 0 0.105623 0.116184 0 1.00904 0
39
+ H H5 1 0.91646934 0.64276628 0.45137125 1 0.056557 0 0.109498 0.122757 0 1.000858 0
40
+ H H6 1 0.27402143 0.44233536 0.60392762 1 0.134377 0 0.120982 0.098282 0 1.01076 0
41
+ H H7 1 0.74114276 0.62540872 0.45740872 1 0.120221 0 0.12449 0.102548 0 0.992654 0
42
+ H H8 1 0.04154308 0.58287992 0.38916904 1 0.083428 0 0.109351 0.125476 0 0.999447 0
43
+ H H9 1 0.95948846 0.37556882 0.56807673 1 0.057678 0 0.10906 0.125417 0 1.000931 0
44
+ H H10 1 0.33200325 0.48336314 0.25817608 1 0.099157 0 0.101447 0.10932 0 1.016436 0
45
+ H H11 1 0.66351194 0.49990976 0.75776180 1 0.080167 0 0.105944 0.123712 0 0.999076 0
46
+ H H12 1 0.61336318 0.51740204 0.11331210 1 0.046721 0 0.096607 0.089145 0 1.009963 0
47
+ H H13 1 0.37807603 0.39699617 0.88093012 1 0.059714 0 0.103973 0.108081 0 0.988607 0
48
+ H H14 1 0.64314194 0.04962426 0.50724741 1 0.073765 0 0.106565 0.109303 0 0.992164 0
49
+ H H15 1 0.36710890 0.94894376 0.51325614 1 0.07526 0 0.107314 0.1108 0 0.990019 0
50
+ H H16 1 0.64723222 0.21010747 0.52226807 1 0.0672 0 0.105483 0.103503 0 1.006916 0
51
+ H H17 1 0.36910394 0.78346207 0.53190936 1 0.119192 0 0.111976 0.117811 0 0.983396 0
52
+ H H18 1 0.35299574 0.24238190 0.41874807 1 0.122635 0 0.114633 0.124152 0 0.993085 0
53
+ H H19 1 0.62635382 0.77833793 0.42246679 1 0.140052 0 0.111348 0.11743 0 1.003989 0
54
+ H H20 1 0.29632667 0.57859682 0.36085209 1 0.539306 0 0.301661 0.327919 0 0.99793 0
55
+ H H21 1 0.17926530 0.61708456 0.32324257 1 0.451734 0 0.322493 0.319326 0 0.922541 0
56
+ H H22 1 0.81724926 0.30002322 0.59582757 1 0.440366 0 0.32031 0.316433 0 0.923803 0
57
+ H H23 1 0.70188540 0.34479323 0.56507291 1 0.507765 0 0.30122 0.323489 0 0.998437 0
58
+ H H24 1 0.42691654 0.57859423 0.91463296 1 0.06381 0 0.107086 0.04713 0 0.966527 0
59
+ H H25 1 0.63082902 0.32861666 0.99097732 1 0.065286 0 0.094731 0.032423 0 0.971896 0
60
+ H H26 1 0.67808998 0.51257536 0.96534523 1 0.432878 0 0.302994 0.293038 0 0.965045 0
61
+ H H27 1 0.73878001 0.52146932 0.88641089 1 0.434674 0 0.313909 0.31019 0 0.929532 0
62
+ H H28 1 0.23860300 0.46036940 0.14329657 1 0.428382 0 0.30662 0.29737 0 0.941219 0
63
+ H H29 1 0.27634149 0.48261686 0.05295854 1 0.503831 0 0.28855 0.293478 0 1.019446 0
64
+ H H30 1 0.33626060 0.01141098 0.36269897 1 0.051266 0 0.097603 0.03222 0 0.977852 0
65
+ H H31 1 0.62204767 0.02209657 0.35850564 1 0.061037 0 0.100117 0.036755 0 0.973438 0
66
+ C C32 1 0.49949935 0.33154961 0.48818552 1 1.582124 0 0.219823 0.598676 0 4.164758 0
67
+ C C33 1 0.50336036 0.67128360 0.49584620 1 1.557253 0 0.214501 0.591343 0 4.183718 0
68
+ C C34 1 0.58006124 0.09237546 0.48633841 1 -0.001148 0 -0.08659 -0.137982 0 3.998441 0
69
+ C C35 1 0.42256671 0.91126639 0.49155472 1 -0.069692 0 -0.086089 -0.138635 0 3.995829 0
70
+ C C36 1 0.58196048 0.18172836 0.49614359 1 -0.078286 0 -0.072013 -0.062435 0 3.962967 0
71
+ C C37 1 0.42439014 0.81921187 0.50351826 1 -0.050911 0 -0.06987 -0.063205 0 3.950374 0
72
+ C C38 1 0.49941352 0.23612145 0.47410494 1 0.012167 0 -0.010934 -0.031192 0 3.956431 0
73
+ C C39 1 0.49933350 0.77050060 0.48072114 1 0.037314 0 -0.012033 -0.027228 0 3.960559 0
74
+ C C40 1 0.41674796 0.20027367 0.43855853 1 0.021674 0 -0.059967 -0.077826 0 3.885174 0
75
+ C C41 1 0.56929806 0.81523084 0.44270270 1 -0.01561 0 -0.064077 -0.084935 0 3.90516 0
76
+ C C42 1 0.41442178 0.11069628 0.42679506 1 -0.048105 0 -0.020273 -0.040011 0 3.977041 0
77
+ C C43 1 0.56664501 0.90783873 0.42810908 1 -0.044419 0 -0.0229 -0.04311 0 3.9892 0
78
+ C C44 1 0.49620681 0.05472865 0.45303631 1 -0.028996 0 0.006314 0.043919 0 3.982726 0
79
+ C C45 1 0.49384229 0.95731824 0.45467296 1 -0.033566 0 0.004369 0.041539 0 3.986339 0
80
+ C C46 1 0.12317780 0.47101309 0.56680312 1 0.00588 0 -0.109334 -0.234582 0 4.016117 0
81
+ C C47 1 0.88969440 0.58082237 0.47724590 1 0.057585 0 -0.106315 -0.233626 0 4.003976 0
82
+ C C48 1 0.21930911 0.47194606 0.55787245 1 0.441046 0 0.046015 0.115337 0 3.981008 0
83
+ C C49 1 0.79264129 0.57173740 0.48069503 1 0.428782 0 0.049654 0.120175 0 3.970108 0
84
+ C C50 1 0.19049732 0.54984630 0.43283793 1 1.003494 0 0.235506 0.466331 0 4.08293 0
85
+ C C51 1 0.81346297 0.42785441 0.54503243 1 1.007315 0 0.234065 0.465873 0 4.080384 0
86
+ C C52 1 0.09092596 0.55220502 0.43866667 1 0.080899 0 -0.097497 -0.295619 0 3.89779 0
87
+ C C53 1 0.91362482 0.43314499 0.54425050 1 -0.014913 0 -0.097923 -0.297629 0 3.903678 0
88
+ C C54 1 0.51547343 0.47118276 0.65178936 1 1.597027 0 0.217449 0.595367 0 4.163189 0
89
+ C C55 1 0.49261524 0.51579513 0.35034283 1 1.553597 0 0.220476 0.599957 0 4.149817 0
90
+ C C56 1 0.05657075 0.51193286 0.50510045 1 -0.148346 0 0.009295 0.128221 0 4.027609 0
91
+ C C57 1 0.95236633 0.50906976 0.50964365 1 0.018191 0 0.010294 0.130229 0 4.024606 0
92
+ C C58 1 0.51870091 0.45716522 0.73895035 1 -0.021078 0 -0.016706 -0.005768 0 3.992951 0
93
+ C C59 1 0.48235031 0.50879640 0.26479913 1 -0.015453 0 -0.013942 0.000603 0 4.008462 0
94
+ C C60 1 0.43756389 0.42806424 0.77297227 1 -0.036664 0 -0.102942 -0.12728 0 4.020103 0
95
+ C C61 1 0.56285067 0.51793870 0.22433430 1 0.020781 0 -0.101709 -0.130341 0 4.013048 0
96
+ C C62 1 0.44026705 0.42052271 0.85357623 1 -0.040056 0 -0.092372 -0.120219 0 4.041779 0
97
+ C C63 1 0.55170885 0.50941693 0.14553379 1 -0.008531 0 -0.087047 -0.09433 0 4.048501 0
98
+ C C64 1 0.52244632 0.44169601 0.90189137 1 -0.068996 0 -0.024461 -0.05471 0 4.032582 0
99
+ C C65 1 0.46284708 0.49076895 0.10428358 1 -0.044954 0 -0.017082 -0.033928 0 3.943163 0
100
+ C C66 1 0.60501443 0.46969260 0.86729665 1 0.402591 0 0.093668 0.251951 0 4.096793 0
101
+ C C67 1 0.38116889 0.48164132 0.14544463 1 0.444502 0 0.105775 0.276559 0 4.062245 0
102
+ C C68 1 0.60185757 0.47657968 0.78592226 1 0.020341 0 -0.098717 -0.213305 0 3.938088 0
103
+ C C69 1 0.39359982 0.49116254 0.22572191 1 -0.046382 0 -0.101666 -0.22328 0 3.945347 0
104
+ C C70 1 0.52518070 0.43540469 0.98780905 1 -0.072597 0 -0.01632 -0.068976 0 3.936218 0
105
+ C C71 1 0.46063881 0.48415979 0.02027946 1 -0.010954 0 0.007653 -0.002555 0 3.887653 0
106
+ C C72 1 0.39294276 0.54366076 0.96364129 1 0.941954 0 0.10369 0.269395 0 3.957955 0
107
+ C C73 1 0.59179422 0.36386393 0.03104055 1 0.913679 0 0.084118 0.252233 0 3.995555 0
108
+ C C74 1 0.32762858 0.07782337 0.38256989 1 0.930832 0 0.091033 0.265758 0 3.99466 0
109
+ C C75 1 0.63768854 0.95104686 0.38091108 1 0.92691 0 0.090888 0.265861 0 3.994181 0
110
+ N N76 1 0.25334791 0.50955917 0.49278639 1 -1.256523 0 -0.337024 -0.322956 0 3.429437 0
111
+ N N77 1 0.75425128 0.49740167 0.51309064 1 -1.25647 0 -0.336029 -0.321614 0 3.433118 0
112
+ N N78 1 0.22534512 0.58695033 0.36799212 1 -1.296329 0 -0.575641 -0.637607 0 3.31278 0
113
+ N N79 1 0.77405772 0.35408179 0.57800409 1 -1.26613 0 -0.579597 -0.638935 0 3.300826 0
114
+ N N80 1 0.68723837 0.49007803 0.91407871 1 -1.216138 0 -0.593409 -0.620204 0 3.327781 0
115
+ N N81 1 0.29324340 0.45838419 0.11058983 1 -1.260362 0 -0.595885 -0.610721 0 3.312563 0
116
+ O O82 1 0.57849673 0.36205203 0.51772056 1 -1.18935 0 -0.314598 -0.568261 0 2.360947 0
117
+ O O83 1 0.42797484 0.63330204 0.51436710 1 -1.171002 0 -0.318999 -0.549436 0 2.30253 0
118
+ O O84 1 0.42100140 0.37530939 0.46984966 1 -1.164481 0 -0.307896 -0.531054 0 2.309392 0
119
+ O O85 1 0.58231317 0.63319276 0.48833863 1 -1.16826 0 -0.313123 -0.547135 0 2.346894 0
120
+ O O86 1 0.59231251 0.49425457 0.62424493 1 -1.167802 0 -0.318269 -0.544347 0 2.315588 0
121
+ O O87 1 0.41839867 0.54004767 0.37943083 1 -1.191407 0 -0.316128 -0.568439 0 2.374719 0
122
+ O O88 1 0.43510450 0.45989836 0.61179458 1 -1.173508 0 -0.315436 -0.552972 0 2.358062 0
123
+ O O89 1 0.57413430 0.49583775 0.38893927 1 -1.154343 0 -0.30822 -0.531362 0 2.310686 0
124
+ O O90 1 0.30734564 0.55755157 0.96764182 1 -1.094582 0 -0.261945 -0.356421 0 2.146108 0
125
+ O O91 1 0.60152821 0.33922136 0.10126390 1 -1.059562 0 -0.262262 -0.339207 0 2.121666 0
126
+ O O92 1 0.25119800 0.11962917 0.36619017 1 -1.077087 0 -0.277344 -0.362243 0 2.080172 0
127
+ O O93 1 0.70855991 0.91268653 0.36475664 1 -1.078708 0 -0.280854 -0.367368 0 2.079788 0
qmof_database/relaxed_structures/qmof-46a5fba.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH8C19(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.96709262
5
+ _cell_length_b 20.40618266
6
+ _cell_length_c 24.82692457
7
+ _cell_angle_alpha 89.99992174
8
+ _cell_angle_beta 89.99990432
9
+ _cell_angle_gamma 95.58594692
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH8C19(NO3)2
12
+ _chemical_formula_sum 'Mn4 H32 C76 N8 O24'
13
+ _cell_volume 2504.49234313
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 0.17379394 0.06076969 0.96136549 1 1.560637 4.489957 0.63622 1.03242 4.61827 2.401514 4.433
35
+ Mn Mn1 1 0.32620355 0.43923016 0.46136494 1 1.560672 4.489956 0.636188 1.032333 4.618283 2.401666 4.433
36
+ Mn Mn2 1 0.82620485 0.93923026 0.03863481 1 1.560652 4.489949 0.636214 1.032424 4.618268 2.40154 4.433
37
+ Mn Mn3 1 0.67379322 0.56076980 0.53863455 1 1.560611 4.489966 0.63621 1.032368 4.618274 2.401585 4.433
38
+ H H4 1 0.68857698 0.34175302 0.40879459 1 0.13732 0.001332 0.123109 0.095973 0.000431 1.014376 0.001
39
+ H H5 1 0.71120715 0.27349399 0.32431457 1 0.138659 0.000514 0.119399 0.148445 0.000246 0.989979 0.0
40
+ H H6 1 0.06637198 0.37694100 0.25945439 1 0.154933 0.000472 0.117445 0.151244 0.000232 1.022454 0.0
41
+ H H7 1 0.07226455 0.44118627 0.34590686 1 0.106595 0.001309 0.120255 0.089237 0.000498 1.001844 0.001
42
+ H H8 1 0.95122568 0.31795506 0.12131392 1 0.103223 7.3e-05 0.113505 0.118021 2e-05 0.981553 0.0
43
+ H H9 1 0.00915292 0.24241112 0.04313972 1 0.097458 0.00028 0.112907 0.12255 -4.6e-05 0.978235 0.0
44
+ H H10 1 0.98752254 0.03147668 0.14171008 1 0.103222 0.000588 0.106705 0.107518 0.000172 1.037555 0.0
45
+ H H11 1 0.91409614 0.11255909 0.21441740 1 0.098139 0.000119 0.114477 0.119259 1.6e-05 0.977403 0.0
46
+ H H12 1 0.81142502 0.15824590 0.90879498 1 0.137205 0.001332 0.123069 0.095968 0.000431 1.014414 0.001
47
+ H H13 1 0.78879361 0.22650509 0.82431489 1 0.138679 0.000514 0.119408 0.148472 0.000246 0.989961 0.0
48
+ H H14 1 0.43363320 0.12305873 0.75945478 1 0.154913 0.000472 0.117469 0.151261 0.000232 1.022404 0.0
49
+ H H15 1 0.42773541 0.05881231 0.84590692 1 0.106631 0.001309 0.120285 0.089275 0.000498 1.001873 0.001
50
+ H H16 1 0.54877351 0.18204588 0.62131518 1 0.103224 7.3e-05 0.113499 0.117995 2e-05 0.981536 0.0
51
+ H H17 1 0.49084216 0.25758902 0.54314035 1 0.09731 0.00028 0.112932 0.122547 -4.6e-05 0.978263 0.0
52
+ H H18 1 0.51247224 0.46852373 0.64171063 1 0.103225 0.000588 0.106712 0.107538 0.000172 1.037534 0.0
53
+ H H19 1 0.58590582 0.38744068 0.71441681 1 0.098135 0.000119 0.114477 0.119249 1.6e-05 0.977425 0.0
54
+ H H20 1 0.31141840 0.65824349 0.59120531 1 0.137198 0.001331 0.123099 0.095975 0.000431 1.014428 0.001
55
+ H H21 1 0.28879084 0.72650400 0.67568452 1 0.138711 0.000514 0.119416 0.148487 0.000246 0.989935 0.0
56
+ H H22 1 0.93363104 0.62305944 0.74054430 1 0.154953 0.000472 0.11746 0.151211 0.000232 1.022449 0.0
57
+ H H23 1 0.92773565 0.55881220 0.65409344 1 0.106633 0.001309 0.120291 0.089303 0.000498 1.001851 0.001
58
+ H H24 1 0.04877713 0.68204490 0.87868516 1 0.103237 7.3e-05 0.113505 0.118007 2e-05 0.981523 0.0
59
+ H H25 1 0.99084346 0.75758785 0.95685977 1 0.097465 0.00028 0.112952 0.122616 -4.6e-05 0.978186 0.0
60
+ H H26 1 0.01246820 0.96852327 0.85829022 1 0.103243 0.000588 0.106712 0.107513 0.000172 1.037566 0.0
61
+ H H27 1 0.08590304 0.88744185 0.78558370 1 0.09816 0.000119 0.114491 0.119244 1.6e-05 0.977481 0.0
62
+ H H28 1 0.18858020 0.84175504 0.09120612 1 0.13721 0.001332 0.123089 0.095974 0.000431 1.014425 0.001
63
+ H H29 1 0.21121141 0.77349536 0.17568621 1 0.138678 0.000515 0.119427 0.148474 0.000246 0.989981 0.0
64
+ H H30 1 0.56637324 0.87694023 0.24054552 1 0.154948 0.000472 0.117463 0.151263 0.000232 1.022431 0.0
65
+ H H31 1 0.57226298 0.94118666 0.15409297 1 0.106647 0.001309 0.120288 0.089276 0.000498 1.001828 0.001
66
+ H H32 1 0.45122568 0.81795505 0.37868672 1 0.103223 7.3e-05 0.113504 0.117982 2e-05 0.981589 0.0
67
+ H H33 1 0.50915643 0.74241044 0.45685995 1 0.09746 0.00028 0.112901 0.122524 -4.6e-05 0.978292 0.0
68
+ H H34 1 0.48752513 0.53147771 0.35828927 1 0.103238 0.000588 0.106713 0.107556 0.000172 1.037531 0.0
69
+ H H35 1 0.41409779 0.61256124 0.28558349 1 0.098149 0.000119 0.114461 0.119262 1.6e-05 0.977402 0.0
70
+ C C36 1 0.55394694 0.34764585 0.37482060 1 0.490644 0.009116 0.056443 0.110491 0.007015 3.926918 0.006
71
+ C C37 1 0.56553395 0.30988761 0.32834205 1 -0.001319 -0.00104 -0.071681 -0.19509 -0.001677 3.904004 -0.001
72
+ C C38 1 0.38852659 0.32056514 0.28639729 1 0.251283 0.007888 0.115164 0.249005 0.006229 3.993041 0.005
73
+ C C39 1 0.20890769 0.36844092 0.29148089 1 0.020344 -0.000887 -0.074979 -0.198391 -0.00147 3.911338 -0.001
74
+ C C40 1 0.21071550 0.40359941 0.33950373 1 0.488835 0.008995 0.053351 0.105039 0.006999 3.952745 0.006
75
+ C C41 1 0.59491357 0.30092602 0.20012077 1 1.327584 0.001708 0.244907 0.452573 0.001456 4.099522 0.001
76
+ C C42 1 0.61973156 0.25615276 0.15436966 1 0.006353 0.004131 -0.017628 -0.089188 0.003257 4.027835 0.003
77
+ C C43 1 0.44995639 0.19629727 0.15004579 1 -0.024066 -0.00038 0.005817 0.035839 -0.000591 3.979411 -0.001
78
+ C C44 1 0.24312830 0.18087149 0.18887222 1 -0.017594 0.008061 -0.017038 -0.092654 0.006388 4.026654 0.005
79
+ C C45 1 0.20453013 0.22557159 0.23420968 1 1.321729 0.002865 0.244743 0.45316 0.002334 4.092765 0.001
80
+ C C46 1 0.82096889 0.27216447 0.11654536 1 -0.045639 0.001297 -0.070219 -0.068773 0.00102 3.978327 0.0
81
+ C C47 1 0.85293569 0.22992246 0.07321178 1 -0.026695 0.004853 -0.079755 -0.099787 0.003715 3.973527 0.003
82
+ C C48 1 0.68755752 0.17133798 0.06692874 1 -0.025605 0.004106 0.010363 -0.034963 0.002546 3.871739 0.002
83
+ C C49 1 0.48710699 0.15160701 0.10655512 1 0.042465 0.005591 0.011199 0.038618 0.004079 3.908683 0.004
84
+ C C50 1 0.32284445 0.08999997 0.10641582 1 -0.028007 0.004114 0.010276 -0.036313 0.001728 3.889173 0.001
85
+ C C51 1 0.11654829 0.07760851 0.14393238 1 -0.005379 0.008568 -0.081265 -0.102319 0.006425 3.966041 0.005
86
+ C C52 1 0.07447815 0.12280224 0.18475700 1 0.038552 0.000698 -0.065327 -0.054202 0.000356 3.95279 0.0
87
+ C C53 1 0.38086563 0.03333852 0.07117506 1 1.568503 0.046264 0.240664 0.606764 0.04382 4.147674 0.039
88
+ C C54 1 0.72705084 0.13571595 0.01473582 1 1.62192 0.026219 0.232147 0.609721 0.025283 4.180119 0.024
89
+ C C55 1 0.94604692 0.15235215 0.87482056 1 0.49076 0.009116 0.05653 0.110568 0.007015 3.926869 0.006
90
+ C C56 1 0.93446677 0.19011146 0.82834156 1 -0.000724 -0.00104 -0.071759 -0.195215 -0.001677 3.903956 -0.001
91
+ C C57 1 0.11147814 0.17943405 0.78639732 1 0.25049 0.007888 0.115247 0.249067 0.006229 3.993009 0.005
92
+ C C58 1 0.29109478 0.13155777 0.79148132 1 0.020532 -0.000887 -0.074985 -0.198311 -0.00147 3.911398 -0.001
93
+ C C59 1 0.28928290 0.09640017 0.83950339 1 0.488766 0.008994 0.053297 0.104948 0.006998 3.952956 0.006
94
+ C C60 1 0.90509074 0.19907428 0.70012190 1 1.327621 0.001708 0.244911 0.452561 0.001456 4.099602 0.001
95
+ C C61 1 0.88027297 0.24384713 0.65436993 1 0.006353 0.004132 -0.017641 -0.08919 0.003257 4.027922 0.003
96
+ C C62 1 0.05004797 0.30370317 0.65004610 1 -0.024138 -0.000379 0.005798 0.035743 -0.000591 3.97954 -0.001
97
+ C C63 1 0.25686927 0.31912788 0.68887125 1 -0.017545 0.00806 -0.01701 -0.092572 0.006387 4.026419 0.005
98
+ C C64 1 0.29547689 0.27442720 0.73421075 1 1.32116 0.002865 0.244699 0.453148 0.002334 4.092637 0.001
99
+ C C65 1 0.67903235 0.22783648 0.61654652 1 -0.045452 0.001298 -0.07017 -0.068639 0.00102 3.978192 0.0
100
+ C C66 1 0.64705992 0.27007857 0.57321291 1 -0.02672 0.004853 -0.079799 -0.099878 0.003716 3.973532 0.003
101
+ C C67 1 0.81244137 0.32866109 0.56692894 1 -0.025634 0.004106 0.010345 -0.034952 0.002546 3.871721 0.002
102
+ C C68 1 0.01289294 0.34839154 0.60655540 1 0.042447 0.00559 0.011202 0.038653 0.004079 3.908758 0.004
103
+ C C69 1 0.17715327 0.40999809 0.60641678 1 -0.027911 0.004114 0.010233 -0.036396 0.001728 3.889145 0.001
104
+ C C70 1 0.38344808 0.42239194 0.64393407 1 -0.005366 0.008566 -0.081247 -0.102267 0.006423 3.965912 0.005
105
+ C C71 1 0.42552388 0.37719813 0.68475710 1 0.038522 0.000698 -0.065362 -0.054264 0.000356 3.952683 0.0
106
+ C C72 1 0.11913060 0.46666009 0.57117598 1 1.568495 0.046256 0.240652 0.606801 0.043811 4.147755 0.039
107
+ C C73 1 0.77294711 0.36428470 0.51473720 1 1.621886 0.026221 0.232128 0.609747 0.025284 4.180065 0.024
108
+ C C74 1 0.44604903 0.65235213 0.62517889 1 0.490749 0.009116 0.056448 0.110445 0.007015 3.926964 0.006
109
+ C C75 1 0.43446625 0.69011086 0.67165784 1 -0.000741 -0.001041 -0.071732 -0.195144 -0.001678 3.903917 -0.001
110
+ C C76 1 0.61148005 0.67943432 0.71360260 1 0.250509 0.007889 0.115225 0.249029 0.006229 3.993074 0.005
111
+ C C77 1 0.79109492 0.63155854 0.70851780 1 0.020446 -0.000887 -0.07496 -0.198216 -0.00147 3.911428 -0.001
112
+ C C78 1 0.78927665 0.59639907 0.66049657 1 0.488846 0.008995 0.053264 0.104856 0.006999 3.952954 0.006
113
+ C C79 1 0.40509810 0.69907590 0.79987711 1 1.327428 0.001709 0.245024 0.452785 0.001457 4.099442 0.001
114
+ C C80 1 0.38027891 0.74384621 0.84562943 1 0.006361 0.004132 -0.017658 -0.089225 0.003257 4.027898 0.003
115
+ C C81 1 0.55004844 0.80370269 0.84995371 1 -0.024169 -0.00038 0.005805 0.035813 -0.000591 3.979326 -0.001
116
+ C C82 1 0.75686827 0.81912797 0.81112686 1 -0.017461 0.00806 -0.017034 -0.092704 0.006388 4.026458 0.005
117
+ C C83 1 0.79548094 0.77442885 0.76578740 1 1.321319 0.002866 0.244804 0.453425 0.002334 4.092348 0.001
118
+ C C84 1 0.17903976 0.72783499 0.88345454 1 -0.045657 0.001298 -0.070219 -0.068721 0.00102 3.978382 0.0
119
+ C C85 1 0.14706673 0.77007651 0.92678771 1 -0.026695 0.004853 -0.079777 -0.099914 0.003715 3.97364 0.003
120
+ C C86 1 0.31244671 0.82866049 0.93307156 1 -0.025606 0.004107 0.010322 -0.034966 0.002547 3.871763 0.002
121
+ C C87 1 0.51289140 0.84839196 0.89344437 1 0.042465 0.005591 0.011202 0.038612 0.004079 3.908691 0.004
122
+ C C88 1 0.67715192 0.90999900 0.89358408 1 -0.027992 0.004114 0.010266 -0.036298 0.001728 3.889161 0.001
123
+ C C89 1 0.88344627 0.92239096 0.85606751 1 -0.005389 0.008567 -0.081254 -0.102296 0.006424 3.966066 0.005
124
+ C C90 1 0.92551903 0.87719870 0.81524250 1 0.038528 0.000698 -0.065365 -0.054207 0.000356 3.952781 0.0
125
+ C C91 1 0.61912712 0.96666143 0.92882483 1 1.56853 0.046264 0.240648 0.606744 0.043821 4.147689 0.039
126
+ C C92 1 0.27294735 0.86428253 0.98526407 1 1.621707 0.026222 0.232213 0.609819 0.025282 4.180062 0.024
127
+ C C93 1 0.05395368 0.84764731 0.12518014 1 0.490814 0.009115 0.056437 0.110454 0.007015 3.927026 0.006
128
+ C C94 1 0.06554046 0.80988948 0.17165873 1 -0.000791 -0.00104 -0.071691 -0.195064 -0.001677 3.904022 -0.001
129
+ C C95 1 0.88853091 0.82056640 0.21360338 1 0.250666 0.007888 0.1152 0.249022 0.006229 3.992949 0.005
130
+ C C96 1 0.70890985 0.86844169 0.20851858 1 0.02034 -0.000887 -0.074949 -0.198322 -0.00147 3.911285 -0.001
131
+ C C97 1 0.71071991 0.90359978 0.16049610 1 0.488789 0.008994 0.053285 0.104961 0.006998 3.95277 0.006
132
+ C C98 1 0.09491045 0.80092666 0.29987961 1 1.327371 0.001709 0.244874 0.4525 0.001457 4.099556 0.001
133
+ C C99 1 0.11972259 0.75615479 0.34563198 1 0.006417 0.004131 -0.017671 -0.089102 0.003257 4.027752 0.003
134
+ C C100 1 0.94994940 0.69629827 0.34995500 1 -0.024118 -0.000379 0.005799 0.035707 -0.000591 3.979496 -0.001
135
+ C C101 1 0.74312428 0.68087404 0.31112905 1 -0.017553 0.00806 -0.017006 -0.092561 0.006388 4.026579 0.005
136
+ C C102 1 0.70451827 0.72557374 0.26578995 1 1.321117 0.002866 0.244696 0.453179 0.002334 4.092649 0.001
137
+ C C103 1 0.32096321 0.77216544 0.38345498 1 -0.045819 0.001298 -0.070166 -0.068668 0.00102 3.978267 0.0
138
+ C C104 1 0.35293504 0.72992188 0.42678779 1 -0.02652 0.004853 -0.079733 -0.099799 0.003716 3.973577 0.003
139
+ C C105 1 0.18755741 0.67133887 0.43307176 1 -0.02583 0.004107 0.010352 -0.034932 0.002547 3.871745 0.002
140
+ C C106 1 0.98710202 0.65160891 0.39344571 1 0.042545 0.005591 0.011183 0.038611 0.004079 3.908718 0.004
141
+ C C107 1 0.82284330 0.59000138 0.39358392 1 -0.027986 0.004115 0.010258 -0.036375 0.001729 3.889186 0.001
142
+ C C108 1 0.61654970 0.57761048 0.35606663 1 -0.005304 0.008567 -0.081275 -0.102317 0.006424 3.966106 0.005
143
+ C C109 1 0.57447389 0.62280429 0.31524360 1 0.038457 0.000698 -0.065323 -0.054282 0.000356 3.952695 0.0
144
+ C C110 1 0.88086819 0.53333986 0.42882472 1 1.568613 0.046262 0.240646 0.60678 0.04382 4.147702 0.039
145
+ C C111 1 0.22705187 0.63571575 0.48526430 1 1.62185 0.026223 0.232147 0.609725 0.025284 4.180073 0.024
146
+ N N112 1 0.37852010 0.39361147 0.38074321 1 -1.272539 0.051832 -0.319418 -0.272999 0.036058 3.508436 0.015
147
+ N N113 1 0.39461218 0.28126492 0.23832611 1 -1.17317 0.000699 -0.230123 -0.228261 0.000126 3.581465 0.0
148
+ N N114 1 0.12147974 0.10638755 0.88074332 1 -1.272522 0.051831 -0.31946 -0.273079 0.036059 3.508452 0.015
149
+ N N115 1 0.10538896 0.21873436 0.73832651 1 -1.172505 0.000699 -0.230151 -0.228297 0.000126 3.581561 0.0
150
+ N N116 1 0.62147789 0.60638652 0.61925668 1 -1.272573 0.05183 -0.319444 -0.272998 0.036056 3.508466 0.015
151
+ N N117 1 0.60539305 0.71873602 0.76167177 1 -1.172689 0.000699 -0.230137 -0.228387 0.000126 3.581519 0.0
152
+ N N118 1 0.87852268 0.89361142 0.11925657 1 -1.272567 0.051831 -0.319445 -0.273065 0.036058 3.508446 0.015
153
+ N N119 1 0.89461164 0.78126510 0.26167379 1 -1.17227 0.000699 -0.230152 -0.22831 0.000126 3.581431 0.0
154
+ O O120 1 0.19510771 0.00804139 0.03938986 1 -1.227643 0.09115 -0.299317 -0.582729 0.067368 2.462457 0.031
155
+ O O121 1 0.61075809 0.01253560 0.07718948 1 -1.177611 0.070622 -0.281021 -0.536601 0.050384 2.348254 0.034
156
+ O O122 1 0.52322078 0.11877646 0.98541388 1 -1.208184 0.072331 -0.30891 -0.570163 0.052686 2.36986 0.036
157
+ O O123 1 0.97101336 0.13111541 0.00151989 1 -1.186188 0.069614 -0.304846 -0.560941 0.049387 2.370978 0.035
158
+ O O124 1 0.73984952 0.35309729 0.20629144 1 -1.128633 0.002679 -0.283146 -0.460554 0.002014 2.121196 0.002
159
+ O O125 1 0.02164447 0.21624416 0.26784376 1 -1.130154 0.004269 -0.284434 -0.461953 0.003229 2.099033 0.003
160
+ O O126 1 0.30487915 0.49195827 0.53938988 1 -1.227497 0.091138 -0.299253 -0.582716 0.067366 2.462609 0.031
161
+ O O127 1 0.88924050 0.48746296 0.57718988 1 -1.177747 0.07062 -0.281037 -0.536612 0.050381 2.348246 0.034
162
+ O O128 1 0.97677488 0.38122330 0.48541335 1 -1.208124 0.072332 -0.308915 -0.570162 0.052685 2.369854 0.036
163
+ O O129 1 0.52898692 0.36888576 0.50151974 1 -1.186176 0.069612 -0.304791 -0.560898 0.049385 2.370976 0.035
164
+ O O130 1 0.76015070 0.14690300 0.70629227 1 -1.128614 0.002679 -0.283137 -0.460538 0.002014 2.121246 0.002
165
+ O O131 1 0.47836224 0.28375457 0.76784396 1 -1.130289 0.004268 -0.284368 -0.461916 0.003228 2.099004 0.003
166
+ O O132 1 0.80488283 0.99195808 0.96061124 1 -1.227568 0.091149 -0.299286 -0.582735 0.067366 2.462521 0.031
167
+ O O133 1 0.38923667 0.98746436 0.92281082 1 -1.177677 0.070622 -0.281013 -0.536575 0.050384 2.348182 0.034
168
+ O O134 1 0.47677780 0.88122300 0.01458601 1 -1.207943 0.072326 -0.308958 -0.570254 0.052685 2.369917 0.036
169
+ O O135 1 0.02898361 0.86888504 0.99847920 1 -1.186174 0.069611 -0.304825 -0.560895 0.049385 2.370919 0.035
170
+ O O136 1 0.26016134 0.64690266 0.79370765 1 -1.128528 0.002679 -0.283217 -0.460665 0.002014 2.121246 0.002
171
+ O O137 1 0.97836096 0.78375727 0.73215371 1 -1.130251 0.004269 -0.284472 -0.462079 0.003228 2.098831 0.003
172
+ O O138 1 0.69511400 0.50804267 0.46061122 1 -1.227611 0.09115 -0.29927 -0.582693 0.067364 2.462479 0.031
173
+ O O139 1 0.11075567 0.51253551 0.42281123 1 -1.177713 0.070625 -0.281017 -0.536583 0.050384 2.348303 0.034
174
+ O O140 1 0.02322189 0.61877665 0.51458654 1 -1.207973 0.072327 -0.30889 -0.570129 0.052684 2.36985 0.036
175
+ O O141 1 0.47101408 0.63111469 0.49848016 1 -1.186192 0.069615 -0.304854 -0.560936 0.049387 2.370945 0.035
176
+ O O142 1 0.23985050 0.85309794 0.29370924 1 -1.128639 0.002679 -0.283088 -0.460512 0.002014 2.12126 0.002
177
+ O O143 1 0.52163513 0.71624686 0.23215513 1 -1.130323 0.004269 -0.284399 -0.461966 0.003228 2.098908 0.003
qmof_database/relaxed_structures/qmof-47cbbc2.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH7C2(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.93748755
5
+ _cell_length_b 6.86093673
6
+ _cell_length_c 11.99336941
7
+ _cell_angle_alpha 90.00014363
8
+ _cell_angle_beta 89.99985784
9
+ _cell_angle_gamma 90.00000323
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH7C2(N2O)2
12
+ _chemical_formula_sum 'Na4 H28 C8 N16 O8'
13
+ _cell_volume 570.85635671
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Na Na0 1 0.13990357 0.25000095 0.72411436 1 0 0.879657 0 0.395421 0 0 0.816945 0 0.572579 0 0 0.828798 0 0.549462 0 0 0.650641 0.808412 0 0.588929 0
49
+ Na Na1 1 0.36009530 0.75000159 0.22411579 1 0 0.87967 0 0.395394 0 0 0.816966 0 0.572522 0 0 0.828828 0 0.549411 0 0 0.650644 0.808441 0 0.588875 0
50
+ Na Na2 1 0.86009464 0.75000174 0.27588320 1 0 0.879664 0 0.395401 0 0 0.816962 0 0.572528 0 0 0.828822 0 0.549417 0 0 0.650652 0.808437 0 0.588881 0
51
+ Na Na3 1 0.63990436 0.25000110 0.77588427 1 0 0.879664 0 0.395404 0 0 0.816968 0 0.572533 0 0 0.828824 0 0.549416 0 0 0.650649 0.808438 0 0.588882 0
52
+ H H4 1 0.92806775 0.92072586 0.77646320 1 0 0.387567 0 0.934022 0 0 0.350053 0 1.011004 0 0 0.360057 0 0.996436 0 0 0.285744 0.343031 0 1.021219 0
53
+ H H5 1 0.57193413 0.07927844 0.27646324 1 0 0.387575 0 0.934016 0 0 0.350056 0 1.011009 0 0 0.360062 0 0.996439 0 0 0.285729 0.343035 0 1.021224 0
54
+ H H6 1 0.07193478 0.42072583 0.22353627 1 0 0.387579 0 0.933995 0 0 0.350066 0 1.010974 0 0 0.36007 0 0.996406 0 0 0.285753 0.343046 0 1.021186 0
55
+ H H7 1 0.42806121 0.57927817 0.72353323 1 0 0.387539 0 0.934061 0 0 0.350027 0 1.011037 0 0 0.36003 0 0.996469 0 0 0.285711 0.343005 0 1.021252 0
56
+ H H8 1 0.07193623 0.07927683 0.22353602 1 0 0.387553 0 0.934038 0 0 0.350044 0 1.011018 0 0 0.360048 0 0.996448 0 0 0.285733 0.343022 0 1.021233 0
57
+ H H9 1 0.42806841 0.92072425 0.72353432 1 0 0.387579 0 0.934008 0 0 0.350061 0 1.010994 0 0 0.360065 0 0.996426 0 0 0.285735 0.34304 0 1.021208 0
58
+ H H10 1 0.92806055 0.57927686 0.77646462 1 0 0.387569 0 0.934027 0 0 0.350059 0 1.011 0 0 0.360061 0 0.996434 0 0 0.285747 0.343038 0 1.021214 0
59
+ H H11 1 0.57193557 0.42072598 0.27646265 1 0 0.387524 0 0.934066 0 0 0.35001 0 1.011048 0 0 0.360015 0 0.996479 0 0 0.28573 0.342989 0 1.021263 0
60
+ H H12 1 0.82684692 0.92441898 0.65977547 1 0 0.388473 0 0.926263 0 0 0.35223 0 1.004614 0 0 0.361719 0 0.990801 0 0 0.289433 0.345555 0 1.014325 0
61
+ H H13 1 0.67315546 0.07558336 0.15977535 1 0 0.38853 0 0.926322 0 0 0.352275 0 1.004601 0 0 0.361765 0 0.990784 0 0 0.289456 0.345601 0 1.014311 0
62
+ H H14 1 0.17315706 0.42441801 0.34022401 1 0 0.388438 0 0.926303 0 0 0.352184 0 1.004679 0 0 0.361673 0 0.990864 0 0 0.289412 0.34551 0 1.014388 0
63
+ H H15 1 0.32683699 0.57558504 0.84022111 1 0 0.388431 0 0.926306 0 0 0.352181 0 1.004683 0 0 0.36167 0 0.990868 0 0 0.289411 0.345506 0 1.014393 0
64
+ H H16 1 0.17315851 0.07558663 0.34022542 1 0 0.388472 0 0.926237 0 0 0.352224 0 1.004643 0 0 0.361715 0 0.990827 0 0 0.289397 0.34555 0 1.014354 0
65
+ H H17 1 0.32684564 0.92441787 0.84022387 1 0 0.38842 0 0.926362 0 0 0.35217 0 1.004706 0 0 0.361659 0 0.990893 0 0 0.289409 0.345496 0 1.014416 0
66
+ H H18 1 0.82683827 0.57558614 0.65977605 1 0 0.388434 0 0.926418 0 0 0.352178 0 1.004718 0 0 0.361666 0 0.990905 0 0 0.289398 0.345502 0 1.01443 0
67
+ H H19 1 0.67315690 0.42441765 0.15977644 1 0 0.388521 0 0.926298 0 0 0.352273 0 1.004594 0 0 0.361764 0 0.990778 0 0 0.289458 0.3456 0 1.014303 0
68
+ H H20 1 0.37077806 0.25000260 0.12326302 1 0 0.122066 0 0.966481 0 0 0.142621 0 1.028079 0 0 0.144873 0 1.025913 0 0 0.103659 0.140893 0 1.02986 0
69
+ H H21 1 0.12922701 0.74999514 0.62327151 1 0 0.122117 0 0.966267 0 0 0.142698 0 1.027871 0 0 0.144953 0 1.025699 0 0 0.103698 0.140971 0 1.029653 0
70
+ H H22 1 0.62922448 0.74999135 0.87673620 1 0 0.122041 0 0.966492 0 0 0.142615 0 1.028073 0 0 0.144868 0 1.025907 0 0 0.103662 0.140888 0 1.029854 0
71
+ H H23 1 0.87077553 0.25000317 0.37673939 1 0 0.122054 0 0.966566 0 0 0.142616 0 1.028145 0 0 0.144868 0 1.025982 0 0 0.10366 0.14089 0 1.029927 0
72
+ H H24 1 0.39533265 0.12114889 0.99561076 1 0 0.123786 0 0.963824 0 0 0.143384 0 1.028159 0 0 0.14474 0 1.027767 0 0 0.106514 0.142337 0 1.028636 0
73
+ H H25 1 0.10467228 0.87884171 0.49561942 1 0 0.123675 0 0.96395 0 0 0.143291 0 1.028272 0 0 0.144646 0 1.027883 0 0 0.106488 0.142243 0 1.028751 0
74
+ H H26 1 0.60466557 0.62113681 0.00438744 1 0 0.123734 0 0.963845 0 0 0.143342 0 1.028178 0 0 0.144698 0 1.027788 0 0 0.106503 0.142295 0 1.028657 0
75
+ H H27 1 0.89533170 0.37885466 0.50439000 1 0 0.123769 0 0.963812 0 0 0.143388 0 1.028135 0 0 0.144746 0 1.027742 0 0 0.106511 0.14234 0 1.028617 0
76
+ H H28 1 0.60466701 0.87884215 0.00438596 1 0 0.12375 0 0.96389 0 0 0.143356 0 1.028211 0 0 0.144712 0 1.027821 0 0 0.106504 0.142311 0 1.028687 0
77
+ H H29 1 0.89533171 0.12115078 0.50438897 1 0 0.123801 0 0.963828 0 0 0.143402 0 1.028156 0 0 0.144757 0 1.027766 0 0 0.106526 0.142356 0 1.028634 0
78
+ H H30 1 0.39533120 0.37885276 0.99560928 1 0 0.123762 0 0.963839 0 0 0.14338 0 1.028162 0 0 0.144735 0 1.027774 0 0 0.1065 0.142331 0 1.028643 0
79
+ H H31 1 0.10467228 0.62114366 0.49561840 1 0 0.123777 0 0.963839 0 0 0.143393 0 1.028159 0 0 0.14475 0 1.027767 0 0 0.106525 0.142343 0 1.028642 0
80
+ C C32 1 0.11910647 0.25000091 0.02371153 1 0 0.386606 0 3.745318 0 0 0.373251 0 4.015766 0 0 0.383354 0 4.033667 0 0 0.221967 0.366581 0 4.003386 0
81
+ C C33 1 0.38089614 0.74999641 0.52371799 1 0 0.386884 0 3.744894 0 0 0.373422 0 4.015496 0 0 0.383524 0 4.0334 0 0 0.222085 0.366752 0 4.003116 0
82
+ C C34 1 0.88090040 0.74999304 0.97628686 1 0 0.386813 0 3.744852 0 0 0.373236 0 4.015623 0 0 0.383338 0 4.033527 0 0 0.22199 0.366566 0 4.003245 0
83
+ C C35 1 0.61910208 0.25000337 0.47628791 1 0 0.38674 0 3.744979 0 0 0.373238 0 4.015643 0 0 0.383341 0 4.033543 0 0 0.221997 0.366568 0 4.003266 0
84
+ C C36 1 0.33170358 0.25000095 0.03502763 1 0 -0.381523 0 3.69645 0 0 -0.466558 0 3.933572 0 0 -0.468832 0 3.939538 0 0 -0.226498 -0.464882 0 3.929726 0
85
+ C C37 1 0.16829898 0.74999204 0.53503773 1 0 -0.381543 0 3.6963 0 0 -0.466603 0 3.933456 0 0 -0.468875 0 3.939418 0 0 -0.226571 -0.46492 0 3.929596 0
86
+ C C38 1 0.66829464 0.74998863 0.96496826 1 0 -0.381503 0 3.696016 0 0 -0.466508 0 3.933246 0 0 -0.468783 0 3.939211 0 0 -0.226499 -0.46483 0 3.929392 0
87
+ C C39 1 0.83170789 0.25000190 0.46497067 1 0 -0.381555 0 3.696115 0 0 -0.466567 0 3.933292 0 0 -0.46884 0 3.939252 0 0 -0.226521 -0.464878 0 3.929415 0
88
+ N N40 1 0.01919085 0.25000138 0.92747014 1 0 -0.356945 0 2.94259 0 0 -0.326037 0 3.224852 0 0 -0.338058 0 3.239476 0 0 -0.273404 -0.317913 0 3.214874 0
89
+ N N41 1 0.48080139 0.74999912 0.42747390 1 0 -0.357112 0 2.942276 0 0 -0.32618 0 3.224608 0 0 -0.338202 0 3.239235 0 0 -0.273475 -0.318058 0 3.214635 0
90
+ N N42 1 0.98080015 0.74999840 0.07252825 1 0 -0.35705 0 2.942536 0 0 -0.326081 0 3.224899 0 0 -0.338106 0 3.23953 0 0 -0.273485 -0.317961 0 3.214929 0
91
+ N N43 1 0.51919395 0.25000065 0.57252782 1 0 -0.356992 0 2.942568 0 0 -0.326061 0 3.224921 0 0 -0.338087 0 3.239551 0 0 -0.273434 -0.317939 0 3.214945 0
92
+ N N44 1 0.83208594 0.25000150 0.95724434 1 0 -0.138369 0 3.031508 0 0 -0.123453 0 3.328247 0 0 -0.123256 0 3.341002 0 0 -0.150181 -0.123177 0 3.319515 0
93
+ N N45 1 0.66791229 0.75000357 0.45724522 1 0 -0.138314 0 3.031407 0 0 -0.12339 0 3.328148 0 0 -0.123198 0 3.340909 0 0 -0.150151 -0.123118 0 3.319422 0
94
+ N N46 1 0.16790939 0.75000411 0.04275238 1 0 -0.138382 0 3.031586 0 0 -0.12344 0 3.32828 0 0 -0.123244 0 3.341041 0 0 -0.150152 -0.123164 0 3.319553 0
95
+ N N47 1 0.33208593 0.25000058 0.54275317 1 0 -0.13836 0 3.031496 0 0 -0.123414 0 3.328198 0 0 -0.12322 0 3.340957 0 0 -0.150166 -0.12314 0 3.319471 0
96
+ N N48 1 0.81879484 0.25000105 0.06722007 1 0 -0.145521 0 3.13114 0 0 -0.102196 0 3.397259 0 0 -0.107788 0 3.411862 0 0 -0.102727 -0.098164 0 3.387391 0
97
+ N N49 1 0.68121082 0.75000527 0.56721931 1 0 -0.145624 0 3.131608 0 0 -0.102321 0 3.397726 0 0 -0.107913 0 3.412335 0 0 -0.102789 -0.098289 0 3.387858 0
98
+ N N50 1 0.18120482 0.75000456 0.93277749 1 0 -0.145475 0 3.131545 0 0 -0.102173 0 3.397674 0 0 -0.107765 0 3.412278 0 0 -0.102669 -0.098141 0 3.387803 0
99
+ N N51 1 0.31879460 0.25000180 0.43277908 1 0 -0.145497 0 3.13137 0 0 -0.102186 0 3.397505 0 0 -0.107776 0 3.412108 0 0 -0.102696 -0.098155 0 3.387636 0
100
+ N N52 1 0.99815795 0.24999970 0.11137683 1 0 -0.378245 0 3.085098 0 0 -0.319383 0 3.323605 0 0 -0.334096 0 3.338137 0 0 -0.224724 -0.309346 0 3.313737 0
101
+ N N53 1 0.50185473 0.75000098 0.61137884 1 0 -0.378265 0 3.085407 0 0 -0.319351 0 3.323921 0 0 -0.334064 0 3.33846 0 0 -0.224714 -0.309316 0 3.314057 0
102
+ N N54 1 0.00184603 0.74999862 0.88862239 1 0 -0.378308 0 3.08525 0 0 -0.319381 0 3.323843 0 0 -0.334096 0 3.33838 0 0 -0.224763 -0.309345 0 3.313979 0
103
+ N N55 1 0.49815502 0.25000172 0.38862372 1 0 -0.378324 0 3.085245 0 0 -0.319402 0 3.32381 0 0 -0.334115 0 3.338341 0 0 -0.224771 -0.309371 0 3.313954 0
104
+ O O56 1 0.88002600 0.01097532 0.71799276 1 0 -0.89368 0 1.862507 0 0 -0.843263 0 2.060897 0 0 -0.858995 0 2.028824 0 0 -0.681048 -0.832127 0 2.083199 0
105
+ O O57 1 0.61997613 0.98902873 0.21799239 1 0 -0.893741 0 1.862558 0 0 -0.8433 0 2.060761 0 0 -0.85907 0 2.028751 0 0 -0.681065 -0.832168 0 2.08307 0
106
+ O O58 1 0.11997655 0.51097457 0.28200611 1 0 -0.893672 0 1.862528 0 0 -0.843227 0 2.060891 0 0 -0.858981 0 2.028858 0 0 -0.681046 -0.832096 0 2.083192 0
107
+ O O59 1 0.38002208 0.48902968 0.78200384 1 0 -0.893613 0 1.862593 0 0 -0.843176 0 2.060968 0 0 -0.858929 0 2.028936 0 0 -0.680981 -0.83204 0 2.083269 0
108
+ O O60 1 0.11997222 0.98903029 0.28200646 1 0 -0.893646 0 1.862482 0 0 -0.84324 0 2.060772 0 0 -0.858997 0 2.028742 0 0 -0.681008 -0.832108 0 2.083078 0
109
+ O O61 1 0.38002353 0.01097251 0.78200600 1 0 -0.893645 0 1.862586 0 0 -0.843213 0 2.060947 0 0 -0.858954 0 2.028888 0 0 -0.681016 -0.832076 0 2.083247 0
110
+ O O62 1 0.88002023 0.48902958 0.71799478 1 0 -0.893656 0 1.86265 0 0 -0.843196 0 2.060915 0 0 -0.858968 0 2.028927 0 0 -0.681014 -0.83206 0 2.083216 0
111
+ O O63 1 0.61997326 0.51097447 0.21799121 1 0 -0.893675 0 1.862584 0 0 -0.843265 0 2.060845 0 0 -0.859007 0 2.028783 0 0 -0.681066 -0.832133 0 2.083151 0
qmof_database/relaxed_structures/qmof-4db34af.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C14N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.19271273
5
+ _cell_length_b 7.93013142
6
+ _cell_length_c 17.23603350
7
+ _cell_angle_alpha 88.76081608
8
+ _cell_angle_beta 107.40009016
9
+ _cell_angle_gamma 111.56995946
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C14N2O5
12
+ _chemical_formula_sum 'Cd2 H28 C28 N4 O10'
13
+ _cell_volume 747.41803559
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 0.00348680 0.76237036 0.75420898 1 0 1.142932 0 1.609006 0 0 0.967209 0 2.04284 0 0 1.023307 0 1.990935 0 0 0.754029 0.927501 0 2.078061 0
49
+ Cd Cd1 1 0.99650336 0.23762504 0.24579397 1 0 1.142934 0 1.609026 0 0 0.967212 0 2.042871 0 0 1.02331 0 1.990965 0 0 0.754059 0.927507 0 2.07809 0
50
+ H H2 1 0.65834021 0.23651024 0.55199131 1 0 0.090723 0 0.977644 0 0 0.09865 0 1.046577 0 0 0.101784 0 1.043994 0 0 0.099696 0.096369 0 1.048476 0
51
+ H H3 1 0.34164202 0.76348019 0.44800220 1 0 0.090646 0 0.977529 0 0 0.098682 0 1.046367 0 0 0.101816 0 1.043785 0 0 0.099654 0.096401 0 1.048264 0
52
+ H H4 1 0.35057062 0.05426716 0.42255804 1 0 0.100328 0 0.947029 0 0 0.114001 0 1.00388 0 0 0.117188 0 1.002578 0 0 0.102735 0.111726 0 1.004984 0
53
+ H H5 1 0.64941168 0.94571906 0.57743775 1 0 0.100532 0 0.947084 0 0 0.114206 0 1.003893 0 0 0.117392 0 1.002592 0 0 0.102821 0.111934 0 1.004992 0
54
+ H H6 1 0.83461269 0.26665925 0.45663154 1 0 0.103803 0 0.957408 0 0 0.116701 0 1.016046 0 0 0.119261 0 1.015679 0 0 0.105707 0.114858 0 1.016452 0
55
+ H H7 1 0.16539070 0.73332520 0.54337349 1 0 0.103833 0 0.957169 0 0 0.116744 0 1.015808 0 0 0.119311 0 1.015433 0 0 0.105676 0.114899 0 1.016215 0
56
+ H H8 1 0.13775931 0.44113052 0.58684972 1 0 0.105429 0 0.957344 0 0 0.113048 0 1.023821 0 0 0.116936 0 1.020281 0 0 0.103246 0.110193 0 1.026455 0
57
+ H H9 1 0.86224663 0.55889673 0.41314562 1 0 0.105355 0 0.957686 0 0 0.113043 0 1.024059 0 0 0.11692 0 1.02053 0 0 0.103229 0.110188 0 1.026697 0
58
+ H H10 1 0.91735790 0.93777721 0.34114552 1 0 0.32305 0 0.864411 0 0 0.317599 0 0.909414 0 0 0.323149 0 0.906035 0 0 0.316771 0.31369 0 0.911772 0
59
+ H H11 1 0.08262141 0.06220207 0.65885226 1 0 0.323155 0 0.864594 0 0 0.317731 0 0.909526 0 0 0.323282 0 0.90614 0 0 0.316838 0.313822 0 0.91189 0
60
+ H H12 1 0.72933501 0.03584636 0.34991355 1 0 0.319557 0 0.865407 0 0 0.314656 0 0.910243 0 0 0.320253 0 0.906702 0 0 0.316094 0.31068 0 0.912804 0
61
+ H H13 1 0.27064986 0.96414911 0.65008781 1 0 0.31952 0 0.865334 0 0 0.314545 0 0.910278 0 0 0.320139 0 0.906744 0 0 0.31605 0.310567 0 0.912838 0
62
+ H H14 1 0.40366627 0.31553267 0.96608393 1 0 0.084006 0 0.996819 0 0 0.092678 0 1.065363 0 0 0.095466 0 1.063345 0 0 0.097996 0.090464 0 1.067182 0
63
+ H H15 1 0.59634864 0.68447237 0.03391939 1 0 0.084035 0 0.996873 0 0 0.092705 0 1.065394 0 0 0.09549 0 1.063383 0 0 0.097988 0.090491 0 1.067212 0
64
+ H H16 1 0.38052000 0.46318026 0.08847557 1 0 0.104977 0 0.948754 0 0 0.117216 0 1.006659 0 0 0.120963 0 1.004297 0 0 0.103391 0.114571 0 1.008483 0
65
+ H H17 1 0.61948760 0.53681654 0.91152822 1 0 0.105032 0 0.948728 0 0 0.117308 0 1.006595 0 0 0.121064 0 1.004231 0 0 0.103395 0.11466 0 1.008424 0
66
+ H H18 1 0.60259701 0.16314116 0.01186032 1 0 0.107142 0 0.964697 0 0 0.119805 0 1.023736 0 0 0.122378 0 1.023348 0 0 0.105845 0.117752 0 1.024546 0
67
+ H H19 1 0.39741456 0.83685549 0.98814669 1 0 0.107191 0 0.964547 0 0 0.119788 0 1.023673 0 0 0.122427 0 1.023193 0 0 0.105822 0.117736 0 1.024483 0
68
+ H H20 1 0.62480499 0.02444299 0.89048617 1 0 0.104466 0 0.964705 0 0 0.116026 0 1.025372 0 0 0.119089 0 1.0226 0 0 0.104752 0.113821 0 1.027398 0
69
+ H H21 1 0.37520801 0.97557998 0.10951316 1 0 0.104346 0 0.964728 0 0 0.115925 0 1.025385 0 0 0.118989 0 1.022608 0 0 0.104663 0.113721 0 1.027409 0
70
+ H H22 1 0.10963437 0.53331885 0.14637375 1 0 0.320687 0 0.8683 0 0 0.314685 0 0.913767 0 0 0.319967 0 0.911125 0 0 0.314136 0.310941 0 0.915655 0
71
+ H H23 1 0.89039412 0.46667668 0.85362994 1 0 0.320772 0 0.868205 0 0 0.314742 0 0.9137 0 0 0.320024 0 0.911057 0 0 0.31413 0.311 0 0.915589 0
72
+ H H24 1 0.81094206 0.40962015 0.12139118 1 0 0.317504 0 0.88334 0 0 0.309484 0 0.933568 0 0 0.315101 0 0.930066 0 0 0.305855 0.305484 0 0.936086 0
73
+ H H25 1 0.18908021 0.59039731 0.87860999 1 0 0.317783 0 0.883379 0 0 0.309779 0 0.933536 0 0 0.315397 0 0.930032 0 0 0.306001 0.305778 0 0.936058 0
74
+ H H26 1 0.54277143 0.82076835 0.79627593 1 0 0.431202 0 0.871808 0 0 0.398404 0 0.939084 0 0 0.410195 0 0.921867 0 0 0.284452 0.39003 0 0.951265 0
75
+ H H27 1 0.45723053 0.17922860 0.20372449 1 0 0.431316 0 0.87169 0 0 0.398527 0 0.938947 0 0 0.410316 0 0.92173 0 0 0.284496 0.390171 0 0.951115 0
76
+ H H28 1 0.38958860 0.64289236 0.73915730 1 0 0.441823 0 0.846486 0 0 0.413455 0 0.904747 0 0 0.424751 0 0.888153 0 0 0.293471 0.405392 0 0.916586 0
77
+ H H29 1 0.61039991 0.35710878 0.26084036 1 0 0.441816 0 0.846501 0 0 0.413444 0 0.904769 0 0 0.424741 0 0.888172 0 0 0.293477 0.405378 0 0.91661 0
78
+ C C30 1 0.61538406 0.47754223 0.64783407 1 0 0.63084 0 3.954416 0 0 0.584323 0 4.242049 0 0 0.618577 0 4.236842 0 0 0.185071 0.56114 0 4.244695 0
79
+ C C31 1 0.38460079 0.52245479 0.35216382 1 0 0.630726 0 3.9547 0 0 0.58428 0 4.242266 0 0 0.61853 0 4.237068 0 0 0.185058 0.561099 0 4.244911 0
80
+ C C32 1 0.41948446 0.35106194 0.57740985 1 0 -0.08906 0 3.782414 0 0 -0.06929 0 4.021019 0 0 -0.079297 0 4.044805 0 0 -0.032771 -0.063041 0 4.005221 0
81
+ C C33 1 0.58052078 0.64893548 0.42258211 1 0 -0.089019 0 3.782265 0 0 -0.069376 0 4.021047 0 0 -0.079378 0 4.044832 0 0 -0.032846 -0.063133 0 4.005261 0
82
+ C C34 1 0.47525055 0.23874925 0.53126729 1 0 -0.061623 0 3.767407 0 0 -0.087779 0 4.023382 0 0 -0.084983 0 4.042796 0 0 -0.088612 -0.089286 0 4.010192 0
83
+ C C35 1 0.52477088 0.76126469 0.46872328 1 0 -0.061493 0 3.767183 0 0 -0.087695 0 4.023134 0 0 -0.084907 0 4.042557 0 0 -0.088483 -0.0892 0 4.009947 0
84
+ C C36 1 0.30446821 0.13806968 0.45931930 1 0 -0.177339 0 3.737939 0 0 -0.195661 0 3.995138 0 0 -0.202721 0 4.016656 0 0 -0.101129 -0.191105 0 3.980691 0
85
+ C C37 1 0.69550980 0.86192428 0.54068440 1 0 -0.177814 0 3.73817 0 0 -0.196135 0 3.995433 0 0 -0.203193 0 4.016942 0 0 -0.101373 -0.191581 0 3.980996 0
86
+ C C38 1 0.07311698 0.14837623 0.43204413 1 0 0.294549 0 3.811613 0 0 0.289633 0 4.060676 0 0 0.298571 0 4.083059 0 0 0.08973 0.283644 0 4.045418 0
87
+ C C39 1 0.92684748 0.85160450 0.56795073 1 0 0.294729 0 3.811607 0 0 0.289784 0 4.060673 0 0 0.298725 0 4.083054 0 0 0.08973 0.283792 0 4.045415 0
88
+ C C40 1 0.01375864 0.25709042 0.47854446 1 0 -0.175815 0 3.726015 0 0 -0.192756 0 3.978827 0 0 -0.199667 0 4.000498 0 0 -0.098711 -0.188214 0 3.964198 0
89
+ C C41 1 0.98622390 0.74291516 0.52144637 1 0 -0.176107 0 3.72607 0 0 -0.193041 0 3.978906 0 0 -0.199954 0 4.000566 0 0 -0.098742 -0.188493 0 3.964273 0
90
+ C C42 1 0.18463511 0.35632857 0.55091045 1 0 -0.053855 0 3.731121 0 0 -0.079859 0 3.985871 0 0 -0.076762 0 4.003854 0 0 -0.085475 -0.081605 0 3.97373 0
91
+ C C43 1 0.81535433 0.64365799 0.44907952 1 0 -0.053512 0 3.731382 0 0 -0.079532 0 3.98612 0 0 -0.076426 0 4.004106 0 0 -0.085258 -0.08128 0 3.973985 0
92
+ C C44 1 0.03517524 0.05545150 0.85225301 1 0 0.633226 0 3.946818 0 0 0.585968 0 4.235846 0 0 0.620455 0 4.23003 0 0 0.187118 0.562597 0 4.23887 0
93
+ C C45 1 0.96483769 0.94455626 0.14775019 1 0 0.633319 0 3.946628 0 0 0.586082 0 4.235634 0 0 0.620569 0 4.229817 0 0 0.187118 0.56271 0 4.238661 0
94
+ C C46 1 0.01751723 0.15840283 0.91998088 1 0 -0.100217 0 3.792811 0 0 -0.078881 0 4.030319 0 0 -0.08965 0 4.054427 0 0 -0.034633 -0.072051 0 4.014203 0
95
+ C C47 1 0.98249878 0.84160766 0.08002260 1 0 -0.100306 0 3.792788 0 0 -0.078987 0 4.030312 0 0 -0.089754 0 4.054417 0 0 -0.034693 -0.072159 0 4.014196 0
96
+ C C48 1 0.22858138 0.28465382 0.97625121 1 0 -0.062811 0 3.772595 0 0 -0.088177 0 4.026581 0 0 -0.08528 0 4.046107 0 0 -0.091352 -0.089661 0 4.01344 0
97
+ C C49 1 0.77142685 0.71535384 0.02375335 1 0 -0.062808 0 3.772745 0 0 -0.088143 0 4.026676 0 0 -0.08525 0 4.046211 0 0 -0.091302 -0.089627 0 4.013538 0
98
+ C C50 1 0.21615101 0.36731551 0.04411216 1 0 -0.181573 0 3.730645 0 0 -0.199491 0 3.986677 0 0 -0.206569 0 4.007385 0 0 -0.102425 -0.194955 0 3.972735 0
99
+ C C51 1 0.78386651 0.63267825 0.95589819 1 0 -0.181675 0 3.730706 0 0 -0.199627 0 3.986736 0 0 -0.206722 0 4.007465 0 0 -0.102434 -0.19509 0 3.972792 0
100
+ C C52 1 0.98996962 0.32559686 0.05714194 1 0 0.297498 0 3.814579 0 0 0.292629 0 4.062658 0 0 0.301939 0 4.085117 0 0 0.090235 0.286431 0 4.047221 0
101
+ C C53 1 0.01004401 0.67441226 0.94286133 1 0 0.297677 0 3.814668 0 0 0.292813 0 4.062737 0 0 0.30212 0 4.085206 0 0 0.090263 0.286614 0 4.047304 0
102
+ C C54 1 0.77862321 0.19995293 0.00155242 1 0 -0.175419 0 3.718016 0 0 -0.193923 0 3.9736 0 0 -0.200996 0 3.994285 0 0 -0.09848 -0.189335 0 3.960077 0
103
+ C C55 1 0.22138197 0.80003303 0.99844986 1 0 -0.175477 0 3.717785 0 0 -0.193946 0 3.9734 0 0 -0.20106 0 3.994049 0 0 -0.098459 -0.189356 0 3.959877 0
104
+ C C56 1 0.79240534 0.11928338 0.93336434 1 0 -0.04222 0 3.739361 0 0 -0.069429 0 3.99205 0 0 -0.065209 0 4.009724 0 0 -0.084163 -0.071978 0 3.980135 0
105
+ C C57 1 0.20760044 0.88072029 0.06663823 1 0 -0.042064 0 3.739096 0 0 -0.069275 0 3.991767 0 0 -0.06506 0 4.00946 0 0 -0.084067 -0.071823 0 3.979848 0
106
+ N N58 1 0.90650589 0.05804688 0.35537029 1 0 -0.664287 0 3.137456 0 0 -0.614807 0 3.371752 0 0 -0.635094 0 3.369723 0 0 -0.589502 -0.600548 0 3.372758 0
107
+ N N59 1 0.09345731 0.94194897 0.64462236 1 0 -0.664377 0 3.137592 0 0 -0.614838 0 3.371935 0 0 -0.635128 0 3.36991 0 0 -0.589535 -0.600575 0 3.372933 0
108
+ N N60 1 0.97825662 0.40592378 0.12725919 1 0 -0.661376 0 3.143869 0 0 -0.609548 0 3.374552 0 0 -0.630932 0 3.374606 0 0 -0.594455 -0.594476 0 3.374014 0
109
+ N N61 1 0.02177105 0.59407571 0.87274682 1 0 -0.661875 0 3.144046 0 0 -0.610023 0 3.374757 0 0 -0.63141 0 3.374804 0 0 -0.594607 -0.594952 0 3.374227 0
110
+ O O62 1 0.83238402 0.48056643 0.66600947 1 0 -0.644015 0 1.906975 0 0 -0.584161 0 2.130647 0 0 -0.612258 0 2.122188 0 0 -0.344769 -0.564499 0 2.135713 0
111
+ O O63 1 0.16761701 0.51944180 0.33398404 1 0 -0.643959 0 1.907312 0 0 -0.58413 0 2.130976 0 0 -0.612222 0 2.122518 0 0 -0.344748 -0.56447 0 2.136041 0
112
+ O O64 1 0.56358504 0.58811595 0.68528034 1 0 -0.681264 0 1.99665 0 0 -0.615189 0 2.228244 0 0 -0.643751 0 2.217286 0 0 -0.339373 -0.595117 0 2.235059 0
113
+ O O65 1 0.43641368 0.41188671 0.31471525 1 0 -0.681214 0 1.99664 0 0 -0.61515 0 2.228197 0 0 -0.643715 0 2.21724 0 0 -0.339346 -0.595073 0 2.235007 0
114
+ O O66 1 0.24146257 0.06985410 0.84780432 1 0 -0.634828 0 1.901331 0 0 -0.582132 0 2.12514 0 0 -0.608404 0 2.117024 0 0 -0.337624 -0.563569 0 2.12998 0
115
+ O O67 1 0.75854263 0.93015502 0.15219828 1 0 -0.634868 0 1.901259 0 0 -0.582181 0 2.125067 0 0 -0.608453 0 2.116944 0 0 -0.3376 -0.563615 0 2.129905 0
116
+ O O68 1 0.83375796 0.94409531 0.80107430 1 0 -0.689072 0 2.031179 0 0 -0.616031 0 2.266054 0 0 -0.646242 0 2.254416 0 0 -0.343358 -0.594784 0 2.27321 0
117
+ O O69 1 0.16625070 0.05590276 0.19893133 1 0 -0.689115 0 2.031151 0 0 -0.616086 0 2.26603 0 0 -0.646291 0 2.254382 0 0 -0.343375 -0.594843 0 2.273195 0
118
+ O O70 1 0.37723912 0.72014219 0.78076453 1 0 -0.858957 0 1.830964 0 0 -0.799071 0 2.020179 0 0 -0.821533 0 1.984613 0 0 -0.593525 -0.783072 0 2.044999 0
119
+ O O71 1 0.62274672 0.27985347 0.21923342 1 0 -0.859045 0 1.830932 0 0 -0.799162 0 2.020142 0 0 -0.821623 0 1.984573 0 0 -0.593573 -0.783184 0 2.044941 0
qmof_database/relaxed_structures/qmof-50c5905.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH6(C2N7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.44204070
5
+ _cell_length_b 8.99232506
6
+ _cell_length_c 9.36999095
7
+ _cell_angle_alpha 74.52953959
8
+ _cell_angle_beta 87.24347736
9
+ _cell_angle_gamma 70.70920788
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH6(C2N7)2
12
+ _chemical_formula_sum 'Co2 H12 C8 N28'
13
+ _cell_volume 493.27729304
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
+ Co Co0 1 0.99921529 0.99893074 0.99716612 1 0.6299 0.600015 2.403478 2.987033 2.205
33
+ Co Co1 1 0.50088484 0.99967749 0.50056265 1 0.76043 0.616864 -0.522536 3.379897 -0.424
34
+ H H2 1 0.56825925 0.85750591 0.05078993 1 0.149393 0.127965 -0.000527 1.024957 0.0
35
+ H H3 1 0.43090803 0.14253071 0.94955874 1 0.149711 0.128406 -0.000482 1.024583 0.0
36
+ H H4 1 0.92060742 0.60100691 0.11147860 1 0.123612 0.110201 -9.5e-05 1.044608 0.0
37
+ H H5 1 0.07925158 0.39907309 0.88849901 1 0.123774 0.110624 -9.9e-05 1.045113 0.0
38
+ H H6 1 0.87753035 0.41387117 0.11620999 1 0.118472 0.100279 -3.4e-05 1.027986 0.0
39
+ H H7 1 0.12234912 0.58617101 0.88387771 1 0.118627 0.100643 -1.4e-05 1.026027 0.0
40
+ H H8 1 0.76890039 0.19818195 0.27409871 1 0.155522 0.135149 -0.000119 1.011664 0.0
41
+ H H9 1 0.23159150 0.80152754 0.72623187 1 0.155502 0.134535 -0.000138 1.012286 0.0
42
+ H H10 1 0.83776772 0.57069905 0.37718642 1 0.125869 0.112491 3.9e-05 0.996427 0.0
43
+ H H11 1 0.16234666 0.42937543 0.62282079 1 0.125702 0.112153 5.2e-05 0.995597 0.0
44
+ H H12 1 0.06755011 0.40670369 0.34656052 1 0.12581 0.124604 6.5e-05 0.969985 0.0
45
+ H H13 1 0.93251462 0.59337102 0.65330496 1 0.125682 0.124489 4.8e-05 0.970553 0.0
46
+ C C14 1 0.48793619 0.76570908 0.07282023 1 0.176801 0.073396 -0.004292 3.893051 -0.004
47
+ C C15 1 0.51150507 0.23415481 0.92702847 1 0.17618 0.071843 -0.004272 3.893203 -0.004
48
+ C C16 1 0.82927346 0.51871048 0.16412169 1 -0.046505 -0.121249 0.00032 3.851701 0.0
49
+ C C17 1 0.17058889 0.48139811 0.83591928 1 -0.046458 -0.121862 0.000288 3.852791 0.0
50
+ C C18 1 0.73033144 0.23337470 0.37661595 1 0.184144 0.076377 0.001345 3.850589 0.001
51
+ C C19 1 0.27020530 0.76637271 0.62372228 1 0.184833 0.077147 0.001246 3.850843 0.001
52
+ C C20 1 0.88825784 0.46577905 0.32966144 1 -0.037088 -0.100514 2.2e-05 3.822339 0.0
53
+ C C21 1 0.11180094 0.53430885 0.67032906 1 -0.036884 -0.099538 1.4e-05 3.822099 0.0
54
+ N N22 1 0.24091551 0.10687977 0.22405725 1 0.087118 0.416729 -0.003487 4.422051 -0.006
55
+ N N23 1 0.75844772 0.89504856 0.77598771 1 0.087033 0.417426 -0.008358 4.405646 -0.014
56
+ N N24 1 0.19653139 0.11411467 0.70644004 1 0.086443 0.4154 -0.007542 4.422792 -0.012
57
+ N N25 1 0.80405132 0.88527401 0.29378829 1 0.087313 0.4172 -0.005425 4.429464 -0.009
58
+ N N26 1 0.59555398 0.60527513 0.12825151 1 -0.121476 0.157115 0.000764 3.714341 0.001
59
+ N N27 1 0.40421886 0.39470590 0.87202484 1 -0.121705 0.156745 0.000726 3.714932 0.001
60
+ N N28 1 0.62769174 0.16761899 0.48989591 1 -0.22842 -0.140157 0.00063 3.624485 0.001
61
+ N N29 1 0.37341389 0.83194899 0.51072149 1 -0.228155 -0.139719 0.000353 3.620514 0.0
62
+ N N30 1 0.27566387 0.78613115 0.05890166 1 -0.221211 -0.204859 0.022464 3.571675 0.037
63
+ N N31 1 0.72394280 0.21328272 0.94042714 1 -0.221102 -0.201942 0.02272 3.568265 0.037
64
+ N N32 1 0.38527202 0.11580101 0.29274169 1 -0.259785 -0.437703 0.00997 3.048113 0.018
65
+ N N33 1 0.61494001 0.88371735 0.70808944 1 -0.258454 -0.435021 0.014573 3.045272 0.027
66
+ N N34 1 0.77972322 0.35243797 0.41313208 1 -0.116717 0.154611 0.000164 3.724913 0.0
67
+ N N35 1 0.22040407 0.64762374 0.58692699 1 -0.117691 0.153762 0.00014 3.725099 0.0
68
+ N N36 1 0.70876098 0.35939399 0.55023650 1 -0.068323 -0.106507 0.000271 3.14441 0.0
69
+ N N37 1 0.29146299 0.64083189 0.44980325 1 -0.068175 -0.10745 0.000241 3.143735 0.0
70
+ N N38 1 0.61688834 0.24768338 0.59585835 1 -0.067135 -0.049511 0.000761 3.216138 0.001
71
+ N N39 1 0.38387481 0.75226958 0.40451200 1 -0.066549 -0.047504 0.000771 3.211078 0.001
72
+ N N40 1 0.22022004 0.13073590 0.57650921 1 -0.256394 -0.443817 0.025277 3.002693 0.041
73
+ N N41 1 0.78127519 0.86712517 0.42392055 1 -0.257928 -0.44806 0.020622 2.998033 0.033
74
+ N N42 1 0.44772733 0.52466422 0.14834538 1 -0.07266 -0.123119 0.000133 3.171632 0.001
75
+ N N43 1 0.55250298 0.47495222 0.85192652 1 -0.073369 -0.124262 0.000358 3.173892 0.001
76
+ N N44 1 0.25653742 0.63429149 0.10644146 1 -0.065595 -0.037517 -0.004284 3.266658 -0.006
77
+ N N45 1 0.74361198 0.36495984 0.89328156 1 -0.06415 -0.03608 -0.003884 3.266574 -0.006
78
+ N N46 1 0.16927585 0.10461652 0.83364268 1 -0.234713 -0.416847 0.008404 3.087791 0.012
79
+ N N47 1 0.82850690 0.89638668 0.16620107 1 -0.23207 -0.417644 0.00648 3.071566 0.009
80
+ N N48 1 0.09568290 0.11147929 0.14849054 1 -0.230983 -0.432436 0.009102 2.973848 0.013
81
+ N N49 1 0.90332534 0.89231474 0.85090071 1 -0.23818 -0.432853 0.013747 3.033675 0.022
qmof_database/relaxed_structures/qmof-594c034.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH8(C7O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.15079573
5
+ _cell_length_b 10.85883938
6
+ _cell_length_c 34.99385869
7
+ _cell_angle_alpha 91.22146576
8
+ _cell_angle_beta 97.46104339
9
+ _cell_angle_gamma 96.78258523
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH8(C7O3)2
12
+ _chemical_formula_sum 'Zn4 H32 C56 O24'
13
+ _cell_volume 2299.65474147
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 0.78845724 0.01752060 0.50729071 1 1.309477 0 0.707259 0.940765 0 2.227537 0
35
+ Zn Zn1 1 0.34772727 0.98701081 0.49704518 1 1.287045 0 0.706221 0.920075 0 2.211121 0
36
+ Zn Zn2 1 0.12091757 0.97886446 0.99250792 1 1.301662 0 0.706968 0.940747 0 2.22615 0
37
+ Zn Zn3 1 0.56155631 0.00923828 0.00295383 1 1.285718 0 0.706191 0.919898 0 2.209855 0
38
+ H H4 1 0.77756829 0.04536897 0.88627644 1 0.102614 0 0.10853 0.113942 0 1.003485 0
39
+ H H5 1 0.76005325 0.05152767 0.81521775 1 0.094101 0 0.100263 0.101123 0 1.039207 0
40
+ H H6 1 0.05111040 0.95942435 0.80405621 1 0.0693 0 0.100631 0.099564 0 1.056434 0
41
+ H H7 1 0.07329530 0.95625423 0.87481720 1 0.080366 0 0.107065 0.111251 0 1.015306 0
42
+ H H8 1 0.86001456 0.03803225 0.69584255 1 0.086973 0 0.100269 0.099506 0 1.056699 0
43
+ H H9 1 0.15123048 0.94525495 0.68470942 1 0.084009 0 0.100548 0.102806 0 1.039716 0
44
+ H H10 1 0.13364635 0.95156595 0.61365459 1 0.1212 0 0.108468 0.113489 0 1.004006 0
45
+ H H11 1 0.83771069 0.04141090 0.62506516 1 0.092431 0 0.106418 0.110403 0 1.013866 0
46
+ H H12 1 0.77737023 0.04278815 0.12973899 1 0.103795 0 0.105083 0.105577 0 1.025461 0
47
+ H H13 1 0.75703748 0.04369110 0.20036618 1 0.09057 0 0.100135 0.100621 0 1.045045 0
48
+ H H14 1 0.04843704 0.96513350 0.17717209 1 0.055498 0 0.102736 0.100326 0 1.035187 0
49
+ H H15 1 0.07142163 0.96438916 0.10692876 1 0.11073 0 0.10801 0.116621 0 1.004844 0
50
+ H H16 1 0.85708991 0.02875199 0.32248138 1 0.055758 0 0.102828 0.100149 0 1.035501 0
51
+ H H17 1 0.14817150 0.95104009 0.29979028 1 0.097446 0 0.100156 0.100384 0 1.044971 0
52
+ H H18 1 0.12971540 0.95221987 0.37050934 1 0.103901 0 0.105032 0.105673 0 1.025298 0
53
+ H H19 1 0.83586501 0.02984701 0.39279657 1 0.112432 0 0.108093 0.116174 0 1.005244 0
54
+ H H20 1 0.35405915 0.72184912 0.55261439 1 0.077364 0 0.094428 0.102277 0 1.042163 0
55
+ H H21 1 0.09782853 0.59587547 0.58837990 1 0.051998 0 0.096802 0.094299 0 0.996952 0
56
+ H H22 1 0.35525935 0.26545848 0.55436899 1 0.0665 0 0.093139 0.103154 0 1.039752 0
57
+ H H23 1 0.09823457 0.36505101 0.58928349 1 0.067052 0 0.09653 0.095317 0 0.995319 0
58
+ H H24 1 0.55398199 0.73072266 0.94537289 1 0.04298 0 0.093088 0.102598 0 1.039538 0
59
+ H H25 1 0.81089086 0.63085455 0.91048603 1 0.039969 0 0.096725 0.095782 0 0.995919 0
60
+ H H26 1 0.55660329 0.27446673 0.94766636 1 0.106166 0 0.094482 0.102562 0 1.042558 0
61
+ H H27 1 0.81210935 0.40010869 0.91167774 1 0.032385 0 0.096388 0.093223 0 0.998094 0
62
+ H H28 1 0.11241724 0.08657904 0.76347913 1 0.618795 0 0.329056 0.357015 0 0.897307 0
63
+ H H29 1 0.79900993 0.91047909 0.73641364 1 0.613727 0 0.329718 0.358723 0 0.895641 0
64
+ H H30 1 0.13148434 0.10600411 0.22375302 1 0.619066 0 0.330358 0.356442 0 0.893094 0
65
+ H H31 1 0.77318692 0.88804829 0.27614369 1 0.621833 0 0.330441 0.356686 0 0.893098 0
66
+ H H32 1 0.99156643 0.32056811 0.48764900 1 0.65497 0 0.314974 0.360593 0 0.93922 0
67
+ H H33 1 0.98833205 0.73542689 0.48504581 1 0.627078 0 0.311771 0.353237 0 0.950502 0
68
+ H H34 1 0.92147813 0.26102342 0.01491703 1 0.64908 0 0.312106 0.353188 0 0.950506 0
69
+ H H35 1 0.91761197 0.67574377 0.01212826 1 0.639975 0 0.315086 0.360737 0 0.938714 0
70
+ C C36 1 0.65965484 0.77438467 0.50707492 1 1.492121 0 0.22451 0.627614 0 4.087021 0
71
+ C C37 1 0.48107819 0.99919537 0.57242672 1 1.501367 0 0.220735 0.596619 0 4.136297 0
72
+ C C38 1 0.65584453 0.24337657 0.50830584 1 1.494818 0 0.224047 0.626065 0 4.094988 0
73
+ C C39 1 0.47673226 0.99317226 0.42821435 1 1.524243 0 0.221817 0.605366 0 4.120862 0
74
+ C C40 1 0.25342402 0.75301759 0.99143207 1 1.490055 0 0.224255 0.626075 0 4.093497 0
75
+ C C41 1 0.42961097 0.99805812 0.92751010 1 1.489665 0 0.221622 0.598175 0 4.135238 0
76
+ C C42 1 0.25060047 0.22205194 0.99305276 1 1.472597 0 0.224264 0.627572 0 4.087124 0
77
+ C C43 1 0.43151920 0.00208303 0.07173636 1 1.521453 0 0.222059 0.606634 0 4.121278 0
78
+ C C44 1 0.42642134 0.00018380 0.88502819 1 0.025026 0 -0.018455 -0.040809 0 3.976008 0
79
+ C C45 1 0.61959488 0.02596682 0.86785059 1 -0.076345 0 -0.077555 -0.081362 0 3.958065 0
80
+ C C46 1 0.60913208 0.02913091 0.82795065 1 -0.019155 0 -0.088006 -0.11014 0 3.946379 0
81
+ C C47 1 0.40474820 0.00652537 0.80385904 1 0.030596 0 -0.01081 0.044232 0 4.02439 0
82
+ C C48 1 0.21153157 0.98101819 0.82163609 1 -0.070614 0 -0.099715 -0.153952 0 3.993064 0
83
+ C C49 1 0.22257768 0.97773878 0.86140724 1 -0.012627 0 -0.080329 -0.070384 0 3.969733 0
84
+ C C50 1 0.38061477 0.01222574 0.76174080 1 0.507172 0 0.058436 0.123904 0 4.024214 0
85
+ C C51 1 0.53070666 0.98474083 0.73815898 1 0.424291 0 0.057885 0.123081 0 4.023781 0
86
+ C C52 1 0.69960765 0.01632003 0.67826271 1 -0.113809 0 -0.098594 -0.152797 0 3.995942 0
87
+ C C53 1 0.50646408 0.99051801 0.69604173 1 0.041909 0 -0.011687 0.043386 0 4.026648 0
88
+ C C54 1 0.30207844 0.96781171 0.67196919 1 0.019459 0 -0.088178 -0.11311 0 3.949806 0
89
+ C C55 1 0.29160420 0.97107075 0.63208060 1 -0.108113 0 -0.077079 -0.080162 0 3.95985 0
90
+ C C56 1 0.48466245 0.99709142 0.61489648 1 0.002909 0 -0.01848 -0.0403 0 3.979405 0
91
+ C C57 1 0.68854568 0.01973916 0.63849672 1 0.004412 0 -0.079812 -0.06964 0 3.970062 0
92
+ C C58 1 0.42580299 0.00340610 0.11399060 1 -0.060118 0 -0.01854 -0.038517 0 3.968806 0
93
+ C C59 1 0.61877199 0.02512624 0.14052714 1 -0.021897 0 -0.080243 -0.08346 0 3.971772 0
94
+ C C60 1 0.60714772 0.02636442 0.17990644 1 -0.05554 0 -0.089778 -0.118189 0 3.967101 0
95
+ C C61 1 0.40170602 0.00710691 0.19406226 1 0.024481 0 -0.010121 0.045511 0 4.033422 0
96
+ C C62 1 0.20868067 0.98517020 0.16701068 1 -0.074036 0 -0.095927 -0.148085 0 3.994133 0
97
+ C C63 1 0.22051629 0.98287980 0.12769608 1 -0.00279 0 -0.078165 -0.071624 0 3.962688 0
98
+ C C64 1 0.37893986 0.01394598 0.23515663 1 0.487804 0 0.058455 0.121506 0 4.034844 0
99
+ C C65 1 0.52571663 0.98012428 0.26474021 1 0.495331 0 0.058762 0.121992 0 4.033986 0
100
+ C C66 1 0.69716928 0.00894798 0.33277134 1 -0.072897 0 -0.095676 -0.147843 0 3.992012 0
101
+ C C67 1 0.50350742 0.98716172 0.30585793 1 0.023134 0 -0.010211 0.04502 0 4.031621 0
102
+ C C68 1 0.29847624 0.96821561 0.32015587 1 -0.061014 0 -0.089451 -0.117461 0 3.965776 0
103
+ C C69 1 0.28791504 0.96960645 0.35956964 1 -0.0707 0 -0.079956 -0.083618 0 3.971299 0
104
+ C C70 1 0.48148648 0.99123521 0.38595659 1 -0.015242 0 -0.018856 -0.038234 0 3.970684 0
105
+ C C71 1 0.68641552 0.01140715 0.37211246 1 0.001077 0 -0.078511 -0.071022 0 3.962127 0
106
+ C C72 1 0.66616086 0.64026356 0.51219902 1 0.026763 0 -0.034051 -0.224173 0 3.957137 0
107
+ C C73 1 0.50712672 0.56759980 0.53215439 1 -0.015693 0 -0.004625 0.075019 0 3.964872 0
108
+ C C74 1 0.82942570 0.58458716 0.49643605 1 0.595964 0 0.09478 0.217417 0 4.047502 0
109
+ C C75 1 0.35723841 0.62209305 0.55290102 1 0.015395 0 -0.100875 -0.131477 0 3.987745 0
110
+ C C76 1 0.21270984 0.55105167 0.57310399 1 -0.076648 0 -0.104398 -0.097946 0 4.07309 0
111
+ C C77 1 0.66512679 0.37942807 0.51306182 1 0.018657 0 -0.034118 -0.224474 0 3.963244 0
112
+ C C78 1 0.82971153 0.45265352 0.49700377 1 0.54237 0 0.094957 0.219877 0 4.04912 0
113
+ C C79 1 0.50701506 0.43564945 0.53260502 1 0.005694 0 -0.006957 0.07118 0 3.971055 0
114
+ C C80 1 0.35763036 0.36561217 0.55387765 1 -0.030374 0 -0.104292 -0.143292 0 3.997768 0
115
+ C C81 1 0.21307066 0.42170415 0.57363366 1 -0.051371 0 -0.103327 -0.092634 0 4.078011 0
116
+ C C82 1 0.24451386 0.61698576 0.98680084 1 -0.017161 0 -0.03414 -0.224736 0 3.966093 0
117
+ C C83 1 0.40274507 0.56071212 0.96730895 1 0.004772 0 -0.006782 0.070631 0 3.975144 0
118
+ C C84 1 0.08016936 0.54377917 0.00292841 1 0.620163 0 0.09484 0.219009 0 4.051148 0
119
+ C C85 1 0.55194428 0.63059745 0.94597042 1 0.062742 0 -0.104605 -0.141999 0 3.995466 0
120
+ C C86 1 0.69647061 0.57434870 0.92624884 1 -0.089099 0 -0.10379 -0.094811 0 4.07686 0
121
+ C C87 1 0.24417999 0.35618860 0.98790820 1 0.006023 0 -0.033876 -0.224524 0 3.960283 0
122
+ C C88 1 0.08069613 0.41186912 0.00359525 1 0.58109 0 0.094812 0.217577 0 4.049036 0
123
+ C C89 1 0.40303877 0.42879123 0.96791231 1 -0.01658 0 -0.004492 0.07623 0 3.963925 0
124
+ C C90 1 0.55307807 0.37417776 0.94723952 1 0.004768 0 -0.101073 -0.132709 0 3.989044 0
125
+ C C91 1 0.69722873 0.44503194 0.92692541 1 -0.052398 0 -0.103375 -0.094992 0 4.075408 0
126
+ O O92 1 0.84918179 0.84440640 0.50672771 1 -1.144346 0 -0.319958 -0.564982 0 2.292267 0
127
+ O O93 1 0.47668287 0.81806152 0.50268487 1 -1.170868 0 -0.296281 -0.538072 0 2.362253 0
128
+ O O94 1 0.29172451 0.98773162 0.55084140 1 -1.142424 0 -0.314021 -0.534233 0 2.275012 0
129
+ O O95 1 0.66703253 0.01129284 0.55978682 1 -1.179637 0 -0.311564 -0.564422 0 2.346894 0
130
+ O O96 1 0.47116498 0.17602461 0.50318491 1 -1.161237 0 -0.303189 -0.54985 0 2.340944 0
131
+ O O97 1 0.84471297 0.19815362 0.50867632 1 -1.145344 0 -0.314593 -0.550646 0 2.291012 0
132
+ O O98 1 0.66168022 0.00755361 0.44971099 1 -1.184667 0 -0.314608 -0.573033 0 2.367198 0
133
+ O O99 1 0.28745554 0.98037019 0.44114239 1 -1.115732 0 -0.316757 -0.52552 0 2.228613 0
134
+ O O100 1 0.06450145 0.79821552 0.99094683 1 -1.132782 0 -0.314763 -0.550395 0 2.289987 0
135
+ O O101 1 0.43807888 0.82042251 0.99656513 1 -1.175666 0 -0.303405 -0.54958 0 2.340295 0
136
+ O O102 1 0.61867852 0.00929767 0.94917500 1 -1.130275 0 -0.314572 -0.534983 0 2.273222 0
137
+ O O103 1 0.24345216 0.98609830 0.94008272 1 -1.176922 0 -0.311537 -0.56536 0 2.348674 0
138
+ O O104 1 0.43354228 0.17836954 0.99756968 1 -1.168432 0 -0.296461 -0.537753 0 2.361992 0
139
+ O O105 1 0.06090319 0.15208217 0.99324949 1 -1.147492 0 -0.319282 -0.564288 0 2.292637 0
140
+ O O106 1 0.24681741 0.98806507 0.05015390 1 -1.181813 0 -0.314563 -0.573733 0 2.366392 0
141
+ O O107 1 0.62104230 0.01500736 0.05890217 1 -1.114332 0 -0.316988 -0.525885 0 2.228989 0
142
+ O O108 1 0.18208139 0.04526987 0.74412106 1 -1.140481 0 -0.354837 -0.448703 0 2.379322 0
143
+ O O109 1 0.72941140 0.95186809 0.75576522 1 -1.134871 0 -0.354932 -0.449594 0 2.377854 0
144
+ O O110 1 0.18830340 0.05573332 0.24461871 1 -1.132386 0 -0.353758 -0.437354 0 2.352584 0
145
+ O O111 1 0.71634290 0.93830415 0.25527529 1 -1.133918 0 -0.353655 -0.437657 0 2.353164 0
146
+ O O112 1 0.99132684 0.40840686 0.48040499 1 -1.143161 0 -0.33513 -0.396598 0 2.303018 0
147
+ O O113 1 0.99020081 0.64603523 0.47909631 1 -1.122443 0 -0.33658 -0.393582 0 2.315068 0
148
+ O O114 1 0.91966112 0.35040199 0.02088011 1 -1.143208 0 -0.336823 -0.39341 0 2.313957 0
149
+ O O115 1 0.91837134 0.58804403 0.01947355 1 -1.125622 0 -0.335065 -0.396512 0 2.305321 0
qmof_database/relaxed_structures/qmof-5a2aa24.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH4C8S2N5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.72519823
5
+ _cell_length_b 9.73780169
6
+ _cell_length_c 13.96234480
7
+ _cell_angle_alpha 82.94105229
8
+ _cell_angle_beta 82.94640851
9
+ _cell_angle_gamma 84.10359267
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH4C8S2N5
12
+ _chemical_formula_sum 'Cd4 H16 C32 S8 N20'
13
+ _cell_volume 1297.14288841
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.26241078 0.85799488 0.51632634 1 1.175913 0 0.735371 0.766638 0 2.479166 0
35
+ Cd Cd1 1 0.14195022 0.73748544 0.98362763 1 1.175584 0 0.734877 0.766223 0 2.478067 0
36
+ Cd Cd2 1 0.73754150 0.14200768 0.48367356 1 1.176041 0 0.735373 0.766601 0 2.479319 0
37
+ Cd Cd3 1 0.85809038 0.26244396 0.01636236 1 1.175246 0 0.734834 0.766273 0 2.47817 0
38
+ H H4 1 0.17509753 0.76399183 0.33423222 1 0.112021 0 0.098074 0.055166 0 1.080801 0
39
+ H H5 1 0.23563996 0.82495467 0.16581279 1 0.110603 0 0.097838 0.055043 0 1.081788 0
40
+ H H6 1 0.82495756 0.23600444 0.66573331 1 0.112605 0 0.098085 0.05518 0 1.080695 0
41
+ H H7 1 0.76439865 0.17511563 0.83416478 1 0.109927 0 0.097794 0.054855 0 1.08212 0
42
+ H H8 1 0.12085182 0.57259428 0.24471924 1 0.119684 0 0.102848 0.117562 0 1.020155 0
43
+ H H9 1 0.42728747 0.87919658 0.25530440 1 0.118743 0 0.102804 0.117329 0 1.020557 0
44
+ H H10 1 0.87931654 0.42737000 0.75522403 1 0.12053 0 0.102875 0.117619 0 1.01997 0
45
+ H H11 1 0.57273447 0.12094343 0.74465768 1 0.128091 0 0.102756 0.117269 0 1.020886 0
46
+ H H12 1 0.12363320 0.33119194 0.32868654 1 0.136412 0 0.102464 0.103568 0 1.041081 0
47
+ H H13 1 0.66900735 0.87618395 0.17141854 1 0.134592 0 0.102356 0.103464 0 1.041942 0
48
+ H H14 1 0.87646250 0.66879660 0.67128180 1 0.136171 0 0.102442 0.103632 0 1.041164 0
49
+ H H15 1 0.33101985 0.12389879 0.82856251 1 0.135217 0 0.102334 0.103401 0 1.041638 0
50
+ H H16 1 0.18817230 0.28873297 0.50045258 1 0.138521 0 0.101959 0.113669 0 1.046674 0
51
+ H H17 1 0.71162459 0.81136617 0.99972242 1 0.136658 0 0.102022 0.1133 0 1.047078 0
52
+ H H18 1 0.81172807 0.71128986 0.49956231 1 0.138492 0 0.101844 0.113698 0 1.04669 0
53
+ H H19 1 0.28842551 0.18863492 0.00027392 1 0.137296 0 0.102011 0.1134 0 1.047136 0
54
+ C C20 1 0.18006057 0.65659637 0.36797298 1 0.449375 0 0.045153 0.097997 0 3.950009 0
55
+ C C21 1 0.34319464 0.81990239 0.13209980 1 0.459068 0 0.045688 0.098777 0 3.950057 0
56
+ C C22 1 0.81995505 0.34340659 0.63200335 1 0.452719 0 0.045149 0.098009 0 3.950026 0
57
+ C C23 1 0.65685025 0.18013017 0.86788918 1 0.457378 0 0.045809 0.099119 0 3.949948 0
58
+ C C24 1 0.14758191 0.55011350 0.31871866 1 0.013766 0 -0.070834 -0.098487 0 3.922837 0
59
+ C C25 1 0.44980301 0.85241147 0.18133077 1 0.005376 0 -0.07086 -0.09844 0 3.922989 0
60
+ C C26 1 0.85248673 0.44987642 0.68125125 1 0.009516 0 -0.07082 -0.098463 0 3.923308 0
61
+ C C27 1 0.55022832 0.14767293 0.81864547 1 -0.002967 0 -0.07077 -0.09839 0 3.922633 0
62
+ C C28 1 0.14951951 0.41566725 0.36549434 1 -0.087829 0 -0.054695 0.001096 0 3.921826 0
63
+ C C29 1 0.58443779 0.85034993 0.13459547 1 -0.087711 0 -0.054865 0.000515 0 3.922162 0
64
+ C C30 1 0.85051073 0.58433241 0.63449029 1 -0.088195 0 -0.05463 0.000889 0 3.922144 0
65
+ C C31 1 0.41559982 0.14970499 0.86539001 1 -0.086065 0 -0.054726 0.000864 0 3.921292 0
66
+ C C32 1 0.18574744 0.39185959 0.45990003 1 0.044599 0 -0.062782 -0.126836 0 3.873177 0
67
+ C C33 1 0.60834768 0.81393459 0.04025206 1 0.04922 0 -0.062542 -0.125013 0 3.871427 0
68
+ C C34 1 0.81417580 0.60815704 0.54011266 1 0.043843 0 -0.062535 -0.126468 0 3.873151 0
69
+ C C35 1 0.39170661 0.18606409 0.95974913 1 0.048204 0 -0.062569 -0.125502 0 3.87138 0
70
+ C C36 1 0.22185772 0.50382323 0.50281470 1 0.572495 0 0.134481 0.204378 0 4.043756 0
71
+ C C37 1 0.49627058 0.77771966 0.99737560 1 0.570472 0 0.134329 0.203531 0 4.043896 0
72
+ C C38 1 0.77800418 0.49620823 0.49720570 1 0.573461 0 0.134309 0.204182 0 4.044509 0
73
+ C C39 1 0.50378580 0.22225921 0.00263148 1 0.569724 0 0.134406 0.204539 0 4.043816 0
74
+ C C40 1 0.26642478 0.47485740 0.59794483 1 0.832192 0 0.183205 0.205337 0 3.95929 0
75
+ C C41 1 0.52530545 0.73288272 0.90233690 1 0.834681 0 0.183148 0.205558 0 3.958048 0
76
+ C C42 1 0.73330418 0.52519861 0.40211458 1 0.833957 0 0.182836 0.205151 0 3.959428 0
77
+ C C43 1 0.47475514 0.26704307 0.09768458 1 0.835422 0 0.18293 0.204709 0 3.957803 0
78
+ C C44 1 0.93353549 0.91418170 0.61198024 1 0.615477 0 0.159019 0.286586 0 4.267649 0
79
+ C C45 1 0.08589853 0.06632586 0.88809423 1 0.61547 0 0.159422 0.286683 0 4.266182 0
80
+ C C46 1 0.06640649 0.08583845 0.38803261 1 0.615844 0 0.159369 0.286977 0 4.267072 0
81
+ C C47 1 0.91415366 0.93359440 0.11191917 1 0.61518 0 0.159124 0.286167 0 4.26712 0
82
+ C C48 1 0.58509855 0.86793004 0.43433734 1 0.576371 0 0.154602 0.284763 0 4.290236 0
83
+ C C49 1 0.13200962 0.41488594 0.06574618 1 0.541282 0 0.154713 0.284842 0 4.290556 0
84
+ C C50 1 0.41484543 0.13207638 0.56566439 1 0.579158 0 0.154747 0.285172 0 4.290969 0
85
+ C C51 1 0.86801860 0.58504779 0.93426028 1 0.574764 0 0.154357 0.284267 0 4.290652 0
86
+ S S52 1 0.22465648 0.02556402 0.35289740 1 0.076005 0 -0.113229 -0.258622 0 2.507575 0
87
+ S S53 1 0.97425050 0.77542190 0.14704072 1 0.075809 0 -0.11331 -0.258749 0 2.507783 0
88
+ S S54 1 0.77527288 0.97442607 0.64710137 1 0.076182 0 -0.113072 -0.258351 0 2.507536 0
89
+ S S55 1 0.02578707 0.22449236 0.85296522 1 0.075813 0 -0.113347 -0.258901 0 2.507378 0
90
+ S S56 1 0.27814245 0.06973987 0.62787593 1 0.090146 0 -0.128799 -0.272504 0 2.465675 0
91
+ S S57 1 0.93023557 0.72175971 0.87210873 1 0.089769 0 -0.128734 -0.272155 0 2.466605 0
92
+ S S58 1 0.72180154 0.93027174 0.37212749 1 0.090119 0 -0.128686 -0.272199 0 2.465588 0
93
+ S S59 1 0.06979777 0.27816623 0.12788508 1 0.122741 0 -0.128697 -0.272298 0 2.466526 0
94
+ N N60 1 0.21830678 0.63586789 0.45821010 1 -1.179681 0 -0.304897 -0.262968 0 3.389823 0
95
+ N N61 1 0.36404149 0.78142863 0.04193745 1 -1.179799 0 -0.305525 -0.26347 0 3.390809 0
96
+ N N62 1 0.78160807 0.36415253 0.54179369 1 -1.179555 0 -0.304884 -0.262984 0 3.389824 0
97
+ N N63 1 0.63601280 0.21855453 0.95806514 1 -1.179978 0 -0.305714 -0.264081 0 3.391622 0
98
+ N N64 1 0.28851747 0.73306892 0.70990981 1 0.060983 0 0.018335 0.035919 0 2.958482 0
99
+ N N65 1 0.26701892 0.71164479 0.79011169 1 -0.079505 0 0.018923 0.036487 0 2.959082 0
100
+ N N66 1 0.71154509 0.26696618 0.29007594 1 0.061886 0 0.018341 0.035895 0 2.958108 0
101
+ N N67 1 0.73304258 0.28837281 0.20987429 1 -0.080431 0 0.01891 0.036482 0 2.958774 0
102
+ N N68 1 0.30288147 0.44037391 0.67455228 1 -1.100983 0 -0.289655 -0.322813 0 2.739787 0
103
+ N N69 1 0.55979112 0.69633530 0.82576684 1 -1.101579 0 -0.289499 -0.322968 0 2.738829 0
104
+ N N70 1 0.69677787 0.55968222 0.32552693 1 -1.102897 0 -0.289347 -0.322765 0 2.739247 0
105
+ N N71 1 0.44025804 0.30355018 0.17426499 1 -1.101817 0 -0.289365 -0.322504 0 2.738484 0
106
+ N N72 1 0.04580236 0.86178047 0.58895932 1 -1.296852 0 -0.399756 -0.461172 0 3.20808 0
107
+ N N73 1 0.13822901 0.95413806 0.91112427 1 -1.296537 0 -0.399761 -0.461035 0 3.205545 0
108
+ N N74 1 0.95415221 0.13825935 0.41106499 1 -1.296942 0 -0.399932 -0.46132 0 3.207967 0
109
+ N N75 1 0.86183356 0.04578745 0.08888345 1 -1.296251 0 -0.399548 -0.460667 0 3.205465 0
110
+ N N76 1 0.48859387 0.81801200 0.48083280 1 -1.278347 0 -0.411288 -0.469906 0 3.173587 0
111
+ N N77 1 0.18181831 0.51141166 0.01932156 1 -1.275591 0 -0.410848 -0.469595 0 3.174007 0
112
+ N N78 1 0.51135852 0.18199585 0.51918238 1 -1.281431 0 -0.411333 -0.470083 0 3.174629 0
113
+ N N79 1 0.81821313 0.48853017 0.98069821 1 -1.275876 0 -0.410412 -0.469073 0 3.173604 0
qmof_database/relaxed_structures/qmof-5f9623c.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C16N4O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.01459869
5
+ _cell_length_b 9.94228509
6
+ _cell_length_c 11.19624388
7
+ _cell_angle_alpha 91.44229369
8
+ _cell_angle_beta 98.38138367
9
+ _cell_angle_gamma 107.72868652
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C16N4O5
12
+ _chemical_formula_sum 'Cd2 H24 C32 N8 O10'
13
+ _cell_volume 943.02776862
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 0.50920831 0.58461749 0.71739435 1 0 1.124411 0 1.694593 0 0 0.93636 0 2.145941 0 0 0.991687 0 2.09536 0 0 0.769944 0.897776 0 2.180451 0
49
+ Cd Cd1 1 0.49079572 0.41538292 0.28260852 1 0 1.124459 0 1.694546 0 0 0.936417 0 2.145893 0 0 0.991745 0 2.095307 0 0 0.769968 0.897834 0 2.180405 0
50
+ H H2 1 0.72473215 0.23415558 0.53470360 1 0 0.128164 0 0.945294 0 0 0.136903 0 1.007263 0 0 0.140888 0 1.003948 0 0 0.113654 0.134452 0 1.009003 0
51
+ H H3 1 0.27526734 0.76584442 0.46529244 1 0 0.128139 0 0.945308 0 0 0.136904 0 1.007245 0 0 0.140884 0 1.003936 0 0 0.113642 0.134453 0 1.008986 0
52
+ H H4 1 0.48912791 0.86264323 0.81271793 1 0 0.117729 0 0.972192 0 0 0.126977 0 1.03089 0 0 0.130234 0 1.029407 0 0 0.106748 0.125003 0 1.031601 0
53
+ H H5 1 0.51086267 0.13735712 0.18727612 1 0 0.117689 0 0.972286 0 0 0.126955 0 1.030961 0 0 0.130213 0 1.029479 0 0 0.106732 0.124981 0 1.031671 0
54
+ H H6 1 0.90561132 0.64786102 0.73336991 1 0 0.121272 0 0.950377 0 0 0.127135 0 1.018116 0 0 0.131132 0 1.014371 0 0 0.105192 0.124125 0 1.021012 0
55
+ H H7 1 0.09440224 0.35213700 0.26663232 1 0 0.121278 0 0.950432 0 0 0.127123 0 1.018202 0 0 0.13112 0 1.014456 0 0 0.10518 0.124121 0 1.02109 0
56
+ H H8 1 0.52863885 0.65332263 0.02015537 1 0 0.098907 0 0.948828 0 0 0.105149 0 1.01792 0 0 0.108265 0 1.01324 0 0 0.136953 0.102795 0 1.021335 0
57
+ H H9 1 0.47136570 0.34668399 0.97984407 1 0 0.09892 0 0.948894 0 0 0.105138 0 1.018003 0 0 0.108244 0 1.013339 0 0 0.136931 0.102793 0 1.021396 0
58
+ H H10 1 0.74429750 0.72998217 0.48051310 1 0 0.107223 0 0.942335 0 0 0.117232 0 1.002118 0 0 0.120561 0 0.997253 0 0 0.138831 0.114545 0 1.0059 0
59
+ H H11 1 0.25568948 0.27000452 0.51948658 1 0 0.107246 0 0.942328 0 0 0.117236 0 1.002131 0 0 0.120563 0 0.997271 0 0 0.13884 0.114586 0 1.005867 0
60
+ H H12 1 0.46407555 0.10671519 0.82954483 1 0 0.101883 0 0.945167 0 0 0.112905 0 1.003568 0 0 0.116484 0 1.001238 0 0 0.103069 0.110306 0 1.005352 0
61
+ H H13 1 0.53591534 0.89328616 0.17044481 1 0 0.101889 0 0.945122 0 0 0.112877 0 1.003566 0 0 0.116429 0 1.00127 0 0 0.103042 0.110294 0 1.005334 0
62
+ H H14 1 0.10052225 0.70660433 0.18368106 1 0 0.108345 0 0.955205 0 0 0.118062 0 1.014025 0 0 0.12078 0 1.013733 0 0 0.101222 0.116094 0 1.014388 0
63
+ H H15 1 0.89947779 0.29339371 0.81632128 1 0 0.108344 0 0.955241 0 0 0.11802 0 1.014107 0 0 0.120739 0 1.013816 0 0 0.101209 0.116054 0 1.014464 0
64
+ H H16 1 0.27706624 0.69299649 0.03488322 1 0 0.093843 0 0.957755 0 0 0.103438 0 1.023054 0 0 0.106199 0 1.021412 0 0 0.097619 0.101406 0 1.024334 0
65
+ H H17 1 0.72294600 0.30700980 0.96512788 1 0 0.093919 0 0.9578 0 0 0.103535 0 1.023053 0 0 0.106301 0 1.021401 0 0 0.097668 0.101492 0 1.024368 0
66
+ H H18 1 0.79350210 0.98940435 0.43180381 1 0 0.319633 0 0.841942 0 0 0.313897 0 0.880965 0 0 0.320125 0 0.877518 0 0 0.348654 0.309515 0 0.883449 0
67
+ H H19 1 0.20648238 0.01058102 0.56818661 1 0 0.319683 0 0.841845 0 0 0.314002 0 0.8808 0 0 0.320231 0 0.877347 0 0 0.348653 0.309618 0 0.883288 0
68
+ H H20 1 0.75941690 0.68387821 0.18145091 1 0 0.326029 0 0.86079 0 0 0.314179 0 0.908549 0 0 0.321423 0 0.902992 0 0 0.334122 0.308924 0 0.912823 0
69
+ H H21 1 0.24058760 0.31613253 0.81854768 1 0 0.326058 0 0.860762 0 0 0.314166 0 0.908567 0 0 0.321408 0 0.903016 0 0 0.334123 0.308906 0 0.912838 0
70
+ H H22 1 0.30755808 0.53436944 0.48857854 1 0 0.422338 0 0.886399 0 0 0.390323 0 0.952219 0 0 0.401504 0 0.936096 0 0 0.281775 0.382333 0 0.963752 0
71
+ H H23 1 0.69244470 0.46563914 0.51142338 1 0 0.422378 0 0.886331 0 0 0.390328 0 0.9522 0 0 0.40151 0 0.936075 0 0 0.281758 0.382337 0 0.963733 0
72
+ H H24 1 0.22738064 0.56349831 0.60218710 1 0 0.410427 0 0.906965 0 0 0.378066 0 0.972761 0 0 0.390365 0 0.95512 0 0 0.272827 0.369375 0 0.98518 0
73
+ H H25 1 0.77262497 0.43651258 0.39781699 1 0 0.410512 0 0.906856 0 0 0.378154 0 0.972645 0 0 0.390452 0 0.955003 0 0 0.272892 0.369464 0 0.985061 0
74
+ C C26 1 0.59162312 0.18226512 0.68385865 1 0 -0.071862 0 3.785713 0 0 -0.052782 0 4.032974 0 0 -0.061192 0 4.057428 0 0 -0.025814 -0.046981 0 4.015942 0
75
+ C C27 1 0.40837525 0.81773475 0.31613279 1 0 -0.072086 0 3.785604 0 0 -0.05295 0 4.03283 0 0 -0.061358 0 4.057274 0 0 -0.025855 -0.047151 0 4.015807 0
76
+ C C28 1 0.67504519 0.15423220 0.59504798 1 0 -0.148658 0 3.700122 0 0 -0.179924 0 3.954418 0 0 -0.179645 0 3.971511 0 0 -0.083586 -0.179665 0 3.941749 0
77
+ C C29 1 0.32495374 0.84576570 0.40494886 1 0 -0.148507 0 3.700008 0 0 -0.179796 0 3.954259 0 0 -0.179508 0 3.971343 0 0 -0.083536 -0.179539 0 3.94159 0
78
+ C C30 1 0.56265475 0.32181586 0.69598015 1 0 0.635884 0 3.932774 0 0 0.585374 0 4.225863 0 0 0.619102 0 4.221011 0 0 0.196562 0.562307 0 4.228643 0
79
+ C C31 1 0.43734219 0.67818289 0.30401288 1 0 0.636085 0 3.932397 0 0 0.585555 0 4.225494 0 0 0.619281 0 4.220636 0 0 0.196594 0.562488 0 4.228282 0
80
+ C C32 1 0.68492186 0.01718545 0.58497038 1 0 0.148155 0 3.797547 0 0 0.142107 0 4.047511 0 0 0.144721 0 4.070181 0 0 0.092806 0.14013 0 4.032278 0
81
+ C C33 1 0.31507104 0.98281098 0.41502838 1 0 0.148097 0 3.797559 0 0 0.142071 0 4.047563 0 0 0.144685 0 4.070233 0 0 0.092764 0.140096 0 4.032326 0
82
+ C C34 1 0.53978108 0.94299534 0.75307505 1 0 -0.137849 0 3.744216 0 0 -0.155292 0 3.994086 0 0 -0.158846 0 4.014062 0 0 -0.091389 -0.152753 0 3.980059 0
83
+ C C35 1 0.46021173 0.05700932 0.24692112 1 0 -0.137911 0 3.744413 0 0 -0.155338 0 3.99431 0 0 -0.158889 0 4.014276 0 0 -0.091408 -0.152798 0 3.980286 0
84
+ C C36 1 0.94625225 0.66334742 0.83059674 1 0 -0.133529 0 3.717375 0 0 -0.166977 0 3.969667 0 0 -0.166188 0 3.987919 0 0 -0.087306 -0.167199 0 3.957336 0
85
+ C C37 1 0.05375523 0.33663155 0.16940716 1 0 -0.133386 0 3.717347 0 0 -0.166834 0 3.969569 0 0 -0.166049 0 3.987834 0 0 -0.087239 -0.167061 0 3.95723 0
86
+ C C38 1 0.90162829 0.68452260 0.03979498 1 0 0.167014 0 3.776019 0 0 0.157985 0 4.019683 0 0 0.163619 0 4.040877 0 0 0.098255 0.154213 0 4.00553 0
87
+ C C39 1 0.09837556 0.31546852 0.96020953 1 0 0.16708 0 3.775966 0 0 0.158033 0 4.019569 0 0 0.163669 0 4.04076 0 0 0.098193 0.154241 0 4.00543 0
88
+ C C40 1 0.84593231 0.66722975 0.91328511 1 0 0.140942 0 3.826607 0 0 0.142394 0 4.069044 0 0 0.144057 0 4.093715 0 0 0.083096 0.140964 0 4.052531 0
89
+ C C41 1 0.15407663 0.33276795 0.08671923 1 0 0.140748 0 3.826809 0 0 0.142288 0 4.069162 0 0 0.143949 0 4.093828 0 0 0.083116 0.140859 0 4.052658 0
90
+ C C42 1 0.20762353 0.65760054 0.78883436 1 0 0.64574 0 3.921433 0 0 0.597307 0 4.214293 0 0 0.632054 0 4.207068 0 0 0.198048 0.573896 0 4.218187 0
91
+ C C43 1 0.79238698 0.34240765 0.21117298 1 0 0.645931 0 3.921469 0 0 0.597482 0 4.214349 0 0 0.632231 0 4.207121 0 0 0.198119 0.574071 0 4.218244 0
92
+ C C44 1 0.61702339 0.91201087 0.66125270 1 0 0.147519 0 3.828867 0 0 0.145667 0 4.070792 0 0 0.149853 0 4.094964 0 0 0.088337 0.142409 0 4.054735 0
93
+ C C45 1 0.38297058 0.08798982 0.33874981 1 0 0.147552 0 3.828769 0 0 0.145578 0 4.070866 0 0 0.149763 0 4.095039 0 0 0.088307 0.142321 0 4.054804 0
94
+ C C46 1 0.64622879 0.66212461 0.00281965 1 0 0.272146 0 3.666242 0 0 0.206792 0 3.948131 0 0 0.225193 0 3.956449 0 0 0.160755 0.194807 0 3.941973 0
95
+ C C47 1 0.35377700 0.33787386 0.99718163 1 0 0.272173 0 3.666379 0 0 0.206837 0 3.948267 0 0 0.225238 0 3.956584 0 0 0.160773 0.194841 0 3.942109 0
96
+ C C48 1 0.71368080 0.80989104 0.53151606 1 0 0.277437 0 3.637858 0 0 0.213327 0 3.919335 0 0 0.23169 0 3.927663 0 0 0.167566 0.201993 0 3.912985 0
97
+ C C49 1 0.28630353 0.19010266 0.46848070 1 0 0.277474 0 3.637715 0 0 0.213378 0 3.919213 0 0 0.23174 0 3.927537 0 0 0.16762 0.202016 0 3.912845 0
98
+ C C50 1 0.52666340 0.07794741 0.76185210 1 0 -0.080455 0 3.762232 0 0 -0.109851 0 4.020886 0 0 -0.110248 0 4.041847 0 0 -0.093799 -0.109443 0 4.006566 0
99
+ C C51 1 0.47332571 0.92205592 0.23814091 1 0 -0.080324 0 3.762228 0 0 -0.109705 0 4.020864 0 0 -0.11008 0 4.041833 0 0 -0.093691 -0.109311 0 4.006538 0
100
+ C C52 1 0.10195797 0.67329168 0.87671531 1 0 -0.082538 0 3.783425 0 0 -0.061609 0 4.024034 0 0 -0.07156 0 4.049713 0 0 -0.031541 -0.055199 0 4.006618 0
101
+ C C53 1 0.89805346 0.32671143 0.12329476 1 0 -0.082435 0 3.783267 0 0 -0.061521 0 4.023905 0 0 -0.071479 0 4.049591 0 0 -0.031522 -0.055112 0 4.006493 0
102
+ C C54 1 0.05762516 0.69564762 0.08666428 1 0 -0.15486 0 3.763181 0 0 -0.170664 0 4.016185 0 0 -0.175511 0 4.037543 0 0 -0.096286 -0.167608 0 4.00205 0
103
+ C C55 1 0.94237235 0.30434509 0.91334036 1 0 -0.154778 0 3.763047 0 0 -0.170555 0 4.016064 0 0 -0.175403 0 4.037421 0 0 -0.096248 -0.167495 0 4.00193 0
104
+ C C56 1 0.15553879 0.68862377 0.00312870 1 0 -0.064375 0 3.749146 0 0 -0.094104 0 4.008118 0 0 -0.093616 0 4.030716 0 0 -0.092397 -0.094124 0 3.992845 0
105
+ C C57 1 0.84446891 0.31137804 0.99688179 1 0 -0.064622 0 3.749223 0 0 -0.094363 0 4.008193 0 0 -0.093871 0 4.030791 0 0 -0.092486 -0.094387 0 3.992916 0
106
+ N N58 1 0.68562411 0.65294427 0.89412139 1 0 -0.447281 0 3.187134 0 0 -0.377223 0 3.466944 0 0 -0.400477 0 3.483016 0 0 -0.358313 -0.361305 0 3.455351 0
107
+ N N59 1 0.31438343 0.34705227 0.10588097 1 0 -0.447244 0 3.187262 0 0 -0.377232 0 3.467085 0 0 -0.400482 0 3.483151 0 0 -0.358318 -0.361316 0 3.455498 0
108
+ N N60 1 0.63659201 0.78471889 0.62502668 1 0 -0.438695 0 3.158551 0 0 -0.371045 0 3.4437 0 0 -0.393724 0 3.457739 0 0 -0.34815 -0.356016 0 3.43374 0
109
+ N N61 1 0.36340029 0.21527957 0.37497202 1 0 -0.438606 0 3.158315 0 0 -0.37092 0 3.443488 0 0 -0.393604 0 3.457539 0 0 -0.348116 -0.355895 0 3.433546 0
110
+ N N62 1 0.74734964 0.94834971 0.50525465 1 0 -0.342474 0 3.377895 0 0 -0.288944 0 3.619036 0 0 -0.305117 0 3.62951 0 0 -0.373615 -0.277893 0 3.611366 0
111
+ N N63 1 0.25264644 0.05164592 0.49474360 1 0 -0.342617 0 3.377928 0 0 -0.289131 0 3.619043 0 0 -0.305301 0 3.629512 0 0 -0.373654 -0.278082 0 3.611385 0
112
+ N N64 1 0.77154696 0.68261457 0.09257824 1 0 -0.33503 0 3.383607 0 0 -0.275439 0 3.619587 0 0 -0.291855 0 3.628843 0 0 -0.377375 -0.264435 0 3.613179 0
113
+ N N65 1 0.22845851 0.31738697 0.90742303 1 0 -0.335196 0 3.383671 0 0 -0.275552 0 3.619666 0 0 -0.291968 0 3.628915 0 0 -0.377384 -0.264517 0 3.613237 0
114
+ O O66 1 0.45671091 0.33137986 0.75652307 1 0 -0.656426 0 1.978491 0 0 -0.60379 0 2.22775 0 0 -0.631132 0 2.218588 0 0 -0.331448 -0.585028 0 2.2339 0
115
+ O O67 1 0.54328577 0.66861780 0.24346724 1 0 -0.656573 0 1.978321 0 0 -0.603941 0 2.227606 0 0 -0.631284 0 2.218439 0 0 -0.331525 -0.585176 0 2.233758 0
116
+ O O68 1 0.28661259 0.50162541 0.56975137 1 0 -0.852635 0 1.84286 0 0 -0.786641 0 2.029105 0 0 -0.810912 0 1.99391 0 0 -0.597182 -0.769733 0 2.054087 0
117
+ O O69 1 0.71339075 0.49838527 0.43024886 1 0 -0.852742 0 1.842695 0 0 -0.786713 0 2.028971 0 0 -0.810986 0 1.993772 0 0 -0.597225 -0.769799 0 2.05395 0
118
+ O O70 1 0.16187778 0.66411482 0.67691317 1 0 -0.641083 0 1.929182 0 0 -0.589519 0 2.136487 0 0 -0.612914 0 2.124486 0 0 -0.342956 -0.573211 0 2.144214 0
119
+ O O71 1 0.83813706 0.33589266 0.32309381 1 0 -0.641217 0 1.929064 0 0 -0.589656 0 2.136382 0 0 -0.61305 0 2.124379 0 0 -0.343051 -0.573349 0 2.144112 0
120
+ O O72 1 0.64328801 0.42793090 0.64561602 1 0 -0.65373 0 2.020479 0 0 -0.580417 0 2.254383 0 0 -0.609707 0 2.244488 0 0 -0.323032 -0.560353 0 2.260735 0
121
+ O O73 1 0.35670914 0.57207303 0.35437711 1 0 -0.65378 0 2.020383 0 0 -0.580506 0 2.254352 0 0 -0.609792 0 2.244452 0 0 -0.32304 -0.560444 0 2.260709 0
122
+ O O74 1 0.33711848 0.63526516 0.83339632 1 0 -0.673542 0 2.016868 0 0 -0.607325 0 2.273535 0 0 -0.637256 0 2.263342 0 0 -0.341828 -0.586393 0 2.279694 0
123
+ O O75 1 0.66288816 0.36473238 0.16660951 1 0 -0.673646 0 2.017055 0 0 -0.607396 0 2.273662 0 0 -0.637325 0 2.263465 0 0 -0.341841 -0.586463 0 2.279822 0
qmof_database/relaxed_structures/qmof-60cfddb.cif ADDED
@@ -0,0 +1,317 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2P2H26C25(NO3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.32401053
5
+ _cell_length_b 11.49430053
6
+ _cell_length_c 28.44076428
7
+ _cell_angle_alpha 89.99991985
8
+ _cell_angle_beta 90.00000891
9
+ _cell_angle_gamma 115.34316311
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2P2H26C25(NO3)4
12
+ _chemical_formula_sum 'Zn8 P8 H104 C100 N16 O48'
13
+ _cell_volume 3050.18044826
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 0.91165708 0.99504471 0.06293371 1 1.30029 0 0.718856 0.916913 0 2.370049 0
35
+ Zn Zn1 1 0.08834056 0.50495420 0.56293410 1 1.300309 0 0.718846 0.916917 0 2.370066 0
36
+ Zn Zn2 1 0.08834373 0.00495585 0.93706589 1 1.300305 0 0.718847 0.916871 0 2.370074 0
37
+ Zn Zn3 1 0.91165836 0.49504444 0.43706620 1 1.300305 0 0.718858 0.916896 0 2.370096 0
38
+ Zn Zn4 1 0.66982857 0.66603190 0.47704960 1 1.308474 0 0.720104 0.928918 0 2.365831 0
39
+ Zn Zn5 1 0.33016886 0.83396822 0.97704947 1 1.308421 0 0.720147 0.929019 0 2.36575 0
40
+ Zn Zn6 1 0.33017086 0.33396577 0.52295035 1 1.308463 0 0.720099 0.928921 0 2.365859 0
41
+ Zn Zn7 1 0.66983246 0.16603137 0.02295048 1 1.30839 0 0.720122 0.928924 0 2.365799 0
42
+ P P8 1 0.59496874 0.87432018 0.04441559 1 3.389398 0 0.279958 1.202628 0 5.46331 0
43
+ P P9 1 0.40503755 0.62568265 0.54441312 1 3.388945 0 0.27996 1.202753 0 5.463259 0
44
+ P P10 1 0.40503452 0.12567942 0.95558400 1 3.38922 0 0.279951 1.202588 0 5.463287 0
45
+ P P11 1 0.59496474 0.37431695 0.45558612 1 3.389182 0 0.280026 1.202867 0 5.463035 0
46
+ P P12 1 0.93438202 0.16904028 0.97624519 1 3.367187 0 0.278607 1.200051 0 5.443455 0
47
+ P P13 1 0.06561909 0.33095792 0.47624555 1 3.366811 0 0.278704 1.200166 0 5.443308 0
48
+ P P14 1 0.06561690 0.83095835 0.02375440 1 3.367171 0 0.278677 1.20011 0 5.443372 0
49
+ P P15 1 0.93437932 0.66904167 0.52375440 1 3.367163 0 0.278715 1.20017 0 5.443269 0
50
+ H H16 1 0.62756163 0.19501677 0.79671308 1 0.102585 0 0.110756 0.137662 0 0.996836 0
51
+ H H17 1 0.37243919 0.30498505 0.29671241 1 0.102648 0 0.110765 0.137717 0 0.996774 0
52
+ H H18 1 0.37243918 0.80498379 0.20328722 1 0.102626 0 0.110748 0.137674 0 0.996804 0
53
+ H H19 1 0.62756060 0.69501744 0.70328753 1 0.102614 0 0.11074 0.137672 0 0.996801 0
54
+ H H20 1 0.49688076 0.99625964 0.74915681 1 0.141665 0 0.11063 0.116215 0 1.02896 0
55
+ H H21 1 0.50312175 0.50374525 0.24915703 1 0.141661 0 0.110616 0.116205 0 1.029013 0
56
+ H H22 1 0.50312142 0.00374381 0.25084348 1 0.141644 0 0.110631 0.11623 0 1.028988 0
57
+ H H23 1 0.49687753 0.49625820 0.75084292 1 0.141775 0 0.110623 0.116201 0 1.028968 0
58
+ H H24 1 0.53631126 0.76558889 0.86264785 1 0.111549 0 0.103122 0.100184 0 1.061368 0
59
+ H H25 1 0.46368874 0.73441266 0.36264934 1 0.111395 0 0.103113 0.100182 0 1.06138 0
60
+ H H26 1 0.46368669 0.23440975 0.13735174 1 0.111418 0 0.103138 0.100237 0 1.061374 0
61
+ H H27 1 0.53631202 0.26558982 0.63735131 1 0.111451 0 0.103114 0.10018 0 1.061394 0
62
+ H H28 1 0.66281467 0.96396011 0.91129136 1 0.108364 0 0.106444 0.129565 0 1.013976 0
63
+ H H29 1 0.33718679 0.53603835 0.41129120 1 0.108374 0 0.10644 0.129553 0 1.014003 0
64
+ H H30 1 0.33718619 0.03603852 0.08870823 1 0.108375 0 0.106446 0.129569 0 1.013956 0
65
+ H H31 1 0.66281448 0.46396317 0.58870910 1 0.10839 0 0.106445 0.129564 0 1.013975 0
66
+ H H32 1 0.74703395 0.18694694 0.91394236 1 0.644139 0 0.302177 0.360285 0 0.976075 0
67
+ H H33 1 0.25296721 0.31305344 0.41394238 1 0.644145 0 0.302194 0.360305 0 0.976054 0
68
+ H H34 1 0.25296737 0.81305266 0.08605759 1 0.644146 0 0.302198 0.360315 0 0.97605 0
69
+ H H35 1 0.74703406 0.68694808 0.58605721 1 0.644134 0 0.302181 0.360302 0 0.976058 0
70
+ H H36 1 0.76133758 0.81243073 0.93608926 1 0.11824 0 0.108424 0.134384 0 1.006912 0
71
+ H H37 1 0.23866282 0.68756956 0.43608901 1 0.118231 0 0.10841 0.134348 0 1.006938 0
72
+ H H38 1 0.23866277 0.18756886 0.06391068 1 0.118223 0 0.10841 0.134352 0 1.00695 0
73
+ H H39 1 0.76133554 0.31243197 0.56391024 1 0.118209 0 0.108438 0.134388 0 1.006908 0
74
+ H H40 1 0.79638739 0.77379097 0.85133171 1 0.12178 0 0.106383 0.106222 0 1.048852 0
75
+ H H41 1 0.20361309 0.72621158 0.35133143 1 0.121786 0 0.106335 0.106176 0 1.048862 0
76
+ H H42 1 0.20361388 0.22621055 0.14866824 1 0.121764 0 0.106376 0.106197 0 1.048965 0
77
+ H H43 1 0.79638385 0.27378898 0.64866782 1 0.121857 0 0.106366 0.106193 0 1.04894 0
78
+ H H44 1 0.66421530 0.37156233 0.87962782 1 0.149599 0 0.107057 0.116144 0 1.057239 0
79
+ H H45 1 0.33578010 0.12843819 0.37962796 1 0.149739 0 0.107077 0.116162 0 1.057215 0
80
+ H H46 1 0.33578168 0.62843630 0.12037177 1 0.149605 0 0.107072 0.116153 0 1.057241 0
81
+ H H47 1 0.66421827 0.87156333 0.62037199 1 0.149608 0 0.107078 0.116172 0 1.057223 0
82
+ H H48 1 0.62569539 0.40834938 0.96447715 1 0.092579 0 0.105503 0.122154 0 1.023286 0
83
+ H H49 1 0.37430090 0.09164888 0.46447695 1 0.09257 0 0.105487 0.122131 0 1.023319 0
84
+ H H50 1 0.37430160 0.59164926 0.03552280 1 0.09256 0 0.105473 0.12208 0 1.023244 0
85
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+ C C216 1 0.70548708 0.99455099 0.40169253 1 -0.036971 0 -0.074344 -0.160425 0 3.914591 0
251
+ C C217 1 0.29451338 0.50544944 0.90169328 1 -0.037001 0 -0.074325 -0.160386 0 3.914648 0
252
+ C C218 1 0.29451277 0.00544957 0.59830742 1 -0.036991 0 -0.074322 -0.160352 0 3.914547 0
253
+ C C219 1 0.70548988 0.49455016 0.09830772 1 -0.036819 0 -0.074289 -0.160382 0 3.914577 0
254
+ N N220 1 0.43474303 0.75404434 0.77641459 1 0.335231 0 0.046311 0.516903 0 4.203669 0
255
+ N N221 1 0.56525950 0.74595852 0.27641643 1 0.335238 0 0.046331 0.516744 0 4.203652 0
256
+ N N222 1 0.56525824 0.24595719 0.22358325 1 0.335201 0 0.046304 0.516735 0 4.203705 0
257
+ N N223 1 0.43473988 0.25404108 0.72358422 1 0.335259 0 0.046323 0.516786 0 4.203595 0
258
+ N N224 1 0.76116925 0.55143574 0.81278956 1 0.304345 0 0.045981 0.511824 0 4.208459 0
259
+ N N225 1 0.23882751 0.94856312 0.31278915 1 0.304305 0 0.046119 0.512116 0 4.208303 0
260
+ N N226 1 0.23882876 0.44856097 0.18721074 1 0.304388 0 0.046036 0.511892 0 4.208355 0
261
+ N N227 1 0.76117085 0.05143841 0.68721044 1 0.304613 0 0.046038 0.51195 0 4.208456 0
262
+ N N228 1 0.91450746 0.02113609 0.13272219 1 -1.265659 0 -0.345478 -0.270861 0 3.610023 0
263
+ N N229 1 0.08548978 0.47886446 0.63272231 1 -1.265721 0 -0.345508 -0.270888 0 3.610087 0
264
+ N N230 1 0.08549381 0.97886543 0.86727811 1 -1.265847 0 -0.345487 -0.270926 0 3.610082 0
265
+ N N231 1 0.91450817 0.52113417 0.36727798 1 -1.265716 0 -0.345514 -0.270904 0 3.610069 0
266
+ N N232 1 0.74927088 0.82528752 0.43674719 1 -1.293194 0 -0.339889 -0.262078 0 3.596115 0
267
+ N N233 1 0.25072758 0.67471277 0.93674750 1 -1.293152 0 -0.339917 -0.262104 0 3.5962 0
268
+ N N234 1 0.25072896 0.17471304 0.56325311 1 -1.293034 0 -0.339904 -0.262094 0 3.596011 0
269
+ N N235 1 0.74927083 0.32528683 0.06325280 1 -1.29314 0 -0.339881 -0.262086 0 3.596258 0
270
+ O O236 1 0.72327517 0.20195986 0.88059515 1 -1.176285 0 -0.340818 -0.452201 0 2.356383 0
271
+ O O237 1 0.27672700 0.29804066 0.38059483 1 -1.17677 0 -0.340793 -0.452186 0 2.356279 0
272
+ O O238 1 0.27672854 0.79804070 0.11940515 1 -1.176826 0 -0.340842 -0.452266 0 2.356424 0
273
+ O O239 1 0.72327620 0.70196086 0.61940441 1 -1.176293 0 -0.340812 -0.452216 0 2.356298 0
274
+ O O240 1 0.37908160 0.76198303 0.73830872 1 -0.486425 0 -0.150035 -0.361615 0 1.920372 0
275
+ O O241 1 0.62092715 0.73802480 0.23831091 1 -0.486457 0 -0.150032 -0.361518 0 1.920328 0
276
+ O O242 1 0.62092630 0.23802427 0.26168912 1 -0.486438 0 -0.150067 -0.361569 0 1.920333 0
277
+ O O243 1 0.37907361 0.26197769 0.76168938 1 -0.486491 0 -0.150067 -0.36159 0 1.920311 0
278
+ O O244 1 0.42730368 0.65007578 0.79262339 1 -0.511415 0 -0.150849 -0.365265 0 1.93565 0
279
+ O O245 1 0.57269443 0.84992798 0.29262482 1 -0.511461 0 -0.150905 -0.365235 0 1.935611 0
280
+ O O246 1 0.57269320 0.34992671 0.20737444 1 -0.511449 0 -0.15087 -0.365226 0 1.935583 0
281
+ O O247 1 0.42730485 0.15007547 0.70737512 1 -0.51138 0 -0.150871 -0.365223 0 1.935679 0
282
+ O O248 1 0.67471908 0.62570413 0.00158981 1 -1.156034 0 -0.33849 -0.445623 0 2.346406 0
283
+ O O249 1 0.32528054 0.87429695 0.50158966 1 -1.156027 0 -0.338487 -0.445658 0 2.346368 0
284
+ O O250 1 0.32528270 0.37429643 0.99841013 1 -1.155974 0 -0.338501 -0.445625 0 2.34639 0
285
+ O O251 1 0.67471879 0.12570457 0.49840994 1 -1.156001 0 -0.338493 -0.445586 0 2.346446 0
286
+ O O252 1 0.73012453 0.43901665 0.79931316 1 -0.491461 0 -0.145931 -0.367566 0 1.961155 0
287
+ O O253 1 0.26987145 0.06098516 0.29931297 1 -0.491433 0 -0.14595 -0.36765 0 1.961018 0
288
+ O O254 1 0.26987582 0.56098295 0.20068714 1 -0.491466 0 -0.145945 -0.367591 0 1.96105 0
289
+ O O255 1 0.73012646 0.93901540 0.70068662 1 -0.491509 0 -0.145924 -0.367572 0 1.961005 0
290
+ O O256 1 0.81734659 0.64726514 0.78655535 1 -0.488473 0 -0.146137 -0.356228 0 1.934493 0
291
+ O O257 1 0.18265546 0.85273672 0.28655500 1 -0.48847 0 -0.146171 -0.356325 0 1.934563 0
292
+ O O258 1 0.18265473 0.35273446 0.21344424 1 -0.488495 0 -0.146124 -0.356228 0 1.934581 0
293
+ O O259 1 0.81734341 0.14726384 0.71344424 1 -0.488677 0 -0.146158 -0.356299 0 1.934682 0
294
+ O O260 1 0.63005067 0.01230542 0.06001950 1 -1.452964 0 -0.38102 -0.740058 0 2.420906 0
295
+ O O261 1 0.36996595 0.48769927 0.56001682 1 -1.452862 0 -0.380982 -0.740059 0 2.42092 0
296
+ O O262 1 0.36994876 0.98769225 0.93997939 1 -1.452984 0 -0.380994 -0.740007 0 2.420868 0
297
+ O O263 1 0.63003537 0.51230033 0.43998313 1 -1.452909 0 -0.381002 -0.740095 0 2.420864 0
298
+ O O264 1 0.73281003 0.85207917 0.03970230 1 -1.44196 0 -0.377225 -0.728831 0 2.367924 0
299
+ O O265 1 0.26718770 0.64791790 0.53970262 1 -1.441718 0 -0.377275 -0.728936 0 2.367806 0
300
+ O O266 1 0.26719078 0.14792139 0.96029765 1 -1.441884 0 -0.377275 -0.72889 0 2.367902 0
301
+ O O267 1 0.73281174 0.35207977 0.46029697 1 -1.441787 0 -0.377285 -0.728923 0 2.367778 0
302
+ O O268 1 0.95690318 0.15572367 0.02896369 1 -1.437903 0 -0.379943 -0.733994 0 2.400918 0
303
+ O O269 1 0.04309911 0.34427537 0.52896424 1 -1.437904 0 -0.379966 -0.733987 0 2.400901 0
304
+ O O270 1 0.04309957 0.84427689 0.97103590 1 -1.437898 0 -0.379957 -0.733946 0 2.400914 0
305
+ O O271 1 0.95689787 0.65572327 0.47103571 1 -1.437886 0 -0.379981 -0.733976 0 2.400918 0
306
+ O O272 1 0.79436326 0.18556391 0.96756293 1 -1.440959 0 -0.377202 -0.724337 0 2.37138 0
307
+ O O273 1 0.20563879 0.31443626 0.46756330 1 -1.440642 0 -0.377249 -0.724407 0 2.371379 0
308
+ O O274 1 0.20563949 0.81443665 0.03243702 1 -1.440961 0 -0.377256 -0.724451 0 2.371352 0
309
+ O O275 1 0.79435871 0.68556141 0.53243700 1 -1.441019 0 -0.377225 -0.724373 0 2.37137 0
310
+ O O276 1 0.93462307 0.06023809 0.94530126 1 -1.45126 0 -0.380289 -0.721978 0 2.3817 0
311
+ O O277 1 0.06537804 0.43976217 0.44530155 1 -1.451236 0 -0.380343 -0.722074 0 2.381646 0
312
+ O O278 1 0.06537774 0.93976247 0.05469869 1 -1.45123 0 -0.380339 -0.722064 0 2.381663 0
313
+ O O279 1 0.93462088 0.56023647 0.55469874 1 -1.45123 0 -0.380356 -0.722113 0 2.381616 0
314
+ O O280 1 0.50695706 0.82955697 0.99929747 1 -1.460452 0 -0.383493 -0.723867 0 2.384994 0
315
+ O O281 1 0.49304300 0.67045270 0.49929618 1 -1.460611 0 -0.383437 -0.723774 0 2.384942 0
316
+ O O282 1 0.49304716 0.17044263 0.00070072 1 -1.460437 0 -0.38342 -0.723712 0 2.384966 0
317
+ O O283 1 0.50695689 0.32954594 0.50070412 1 -1.460573 0 -0.383464 -0.72384 0 2.384928 0
qmof_database/relaxed_structures/qmof-6518f6f.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu2H14C19Br2N4O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.03844210
5
+ _cell_length_b 11.64867961
6
+ _cell_length_c 11.64868871
7
+ _cell_angle_alpha 83.86459709
8
+ _cell_angle_beta 75.00056329
9
+ _cell_angle_gamma 75.00061104
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu2H14C19Br2N4O
12
+ _chemical_formula_sum 'Cu4 H28 C38 Br4 N8 O2'
13
+ _cell_volume 890.27220733
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.75000052 0.68638787 0.31361164 1 0 0.418188 0 1.802315 0 0 0.304338 0 2.253746 0 0 0.317297 0 2.204126 0 0 0.440711 0.299801 0 2.285044 0
49
+ Cu Cu1 1 0.24999919 0.31361190 0.68638904 1 0 0.418121 0 1.802374 0 0 0.304289 0 2.253853 0 0 0.31725 0 2.20422 0 0 0.440686 0.299725 0 2.285097 0
50
+ Cu Cu2 1 0.74999722 0.50832662 0.49167330 1 0 0.353554 0 1.896612 0 0 0.270425 0 2.375405 0 0 0.290924 0 2.313805 0 0 0.18817 0.257264 0 2.417399 0
51
+ Cu Cu3 1 0.24999997 0.49167224 0.50833046 1 0 0.353608 0 1.896481 0 0 0.270475 0 2.375259 0 0 0.290971 0 2.313651 0 0 0.188186 0.257319 0 2.417255 0
52
+ H H4 1 0.09856508 0.45185972 0.27902143 1 0 0.089092 0 1.001196 0 0 0.091183 0 1.082113 0 0 0.0952 0 1.075704 0 0 0.11252 0.087971 0 1.087119 0
53
+ H H5 1 0.40143999 0.72097874 0.54813908 1 0 0.089095 0 1.001247 0 0 0.091169 0 1.082174 0 0 0.095186 0 1.075767 0 0 0.112525 0.08796 0 1.087182 0
54
+ H H6 1 0.90143794 0.54813918 0.72097881 1 0 0.089111 0 1.001251 0 0 0.091173 0 1.082192 0 0 0.09519 0 1.075783 0 0 0.112527 0.087965 0 1.087199 0
55
+ H H7 1 0.59856003 0.27902372 0.45186040 1 0 0.089104 0 1.001168 0 0 0.091199 0 1.082125 0 0 0.09523 0 1.075677 0 0 0.112515 0.087985 0 1.087129 0
56
+ H H8 1 0.95217888 0.74823373 0.04799932 1 0 0.110394 0 0.982008 0 0 0.114647 0 1.05222 0 0 0.118322 0 1.049304 0 0 0.114234 0.112105 0 1.054181 0
57
+ H H9 1 0.54781847 0.95200241 0.25176525 1 0 0.110396 0 0.981973 0 0 0.114668 0 1.052164 0 0 0.118344 0 1.049247 0 0 0.114251 0.11213 0 1.054123 0
58
+ H H10 1 0.04782522 0.25176608 0.95199979 1 0 0.11038 0 0.98205 0 0 0.114657 0 1.052227 0 0 0.118333 0 1.049311 0 0 0.114241 0.112117 0 1.054192 0
59
+ H H11 1 0.45217382 0.04800088 0.74823453 1 0 0.110353 0 0.982097 0 0 0.114623 0 1.052291 0 0 0.118301 0 1.049373 0 0 0.114226 0.112084 0 1.054251 0
60
+ H H12 1 0.25642112 0.57394589 0.91689876 1 0 0.117634 0 0.96891 0 0 0.126001 0 1.032989 0 0 0.128443 0 1.032497 0 0 0.11556 0.124142 0 1.033515 0
61
+ H H13 1 0.24357685 0.08309980 0.42605507 1 0 0.117675 0 0.968901 0 0 0.126045 0 1.032968 0 0 0.128484 0 1.032482 0 0 0.115571 0.124184 0 1.033494 0
62
+ H H14 1 0.74358409 0.42605482 0.08310179 1 0 0.117664 0 0.968972 0 0 0.126046 0 1.033009 0 0 0.128487 0 1.032528 0 0 0.115583 0.124188 0 1.033533 0
63
+ H H15 1 0.75641551 0.91689992 0.57394595 1 0 0.117688 0 0.96888 0 0 0.126039 0 1.032966 0 0 0.12848 0 1.032473 0 0 0.11556 0.12418 0 1.033493 0
64
+ H H16 1 0.39470193 0.32106803 0.24203075 1 0 0.109002 0 0.974582 0 0 0.115235 0 1.043437 0 0 0.118195 0 1.042449 0 0 0.093989 0.112867 0 1.04451 0
65
+ H H17 1 0.10530249 0.75796756 0.67892833 1 0 0.108984 0 0.974602 0 0 0.115214 0 1.043471 0 0 0.118175 0 1.042481 0 0 0.093983 0.112845 0 1.044537 0
66
+ H H18 1 0.60530511 0.67893180 0.75796874 1 0 0.108968 0 0.974581 0 0 0.115185 0 1.043467 0 0 0.118146 0 1.042476 0 0 0.093964 0.112813 0 1.044553 0
67
+ H H19 1 0.89469424 0.24203219 0.32106940 1 0 0.108953 0 0.974604 0 0 0.115176 0 1.043488 0 0 0.118134 0 1.042501 0 0 0.093949 0.112803 0 1.044573 0
68
+ H H20 1 0.62389487 0.12360800 0.18914420 1 0 0.095151 0 0.967993 0 0 0.105731 0 1.028937 0 0 0.108018 0 1.028537 0 0 0.10277 0.104062 0 1.029282 0
69
+ H H21 1 0.87610325 0.81085521 0.87639002 1 0 0.095188 0 0.967921 0 0 0.105795 0 1.028842 0 0 0.108079 0 1.028447 0 0 0.102787 0.104125 0 1.029188 0
70
+ H H22 1 0.37610777 0.87639180 0.81085600 1 0 0.095113 0 0.968054 0 0 0.105751 0 1.028932 0 0 0.108028 0 1.028554 0 0 0.10276 0.104082 0 1.029277 0
71
+ H H23 1 0.12389094 0.18914363 0.12360908 1 0 0.095162 0 0.968017 0 0 0.105741 0 1.028961 0 0 0.108028 0 1.02856 0 0 0.102781 0.104073 0 1.029307 0
72
+ H H24 1 0.58525646 0.19648162 0.82425186 1 0 0.093845 0 0.976802 0 0 0.10332 0 1.041951 0 0 0.106053 0 1.040204 0 0 0.102843 0.101202 0 1.04338 0
73
+ H H25 1 0.91474942 0.17574841 0.80351652 1 0 0.093869 0 0.97675 0 0 0.103355 0 1.041885 0 0 0.106083 0 1.040143 0 0 0.102837 0.101234 0 1.043322 0
74
+ H H26 1 0.41474365 0.80351727 0.17574972 1 0 0.093846 0 0.976772 0 0 0.103328 0 1.041913 0 0 0.106057 0 1.04017 0 0 0.10284 0.101209 0 1.043351 0
75
+ H H27 1 0.08525509 0.82425051 0.19648434 1 0 0.093868 0 0.976757 0 0 0.103351 0 1.041895 0 0 0.106081 0 1.040152 0 0 0.102852 0.101232 0 1.043336 0
76
+ H H28 1 0.36360727 0.39105034 0.87379182 1 0 0.101123 0 1.005323 0 0 0.105737 0 1.079647 0 0 0.110324 0 1.075423 0 0 0.090186 0.102188 0 1.083084 0
77
+ H H29 1 0.13640377 0.12620494 0.60894824 1 0 0.101113 0 1.005243 0 0 0.105707 0 1.079596 0 0 0.110293 0 1.075371 0 0 0.090201 0.102161 0 1.083023 0
78
+ H H30 1 0.63639646 0.60895036 0.12620812 1 0 0.101129 0 1.005291 0 0 0.105735 0 1.079625 0 0 0.110324 0 1.075399 0 0 0.090192 0.102184 0 1.083067 0
79
+ H H31 1 0.86359776 0.87379395 0.39105053 1 0 0.101103 0 1.005264 0 0 0.105699 0 1.079607 0 0 0.110286 0 1.075383 0 0 0.090189 0.102151 0 1.083044 0
80
+ C C32 1 0.10034888 0.50970695 0.19933315 1 0 0.177146 0 3.606815 0 0 0.118476 0 3.864911 0 0 0.133131 0 3.875303 0 0 0.136714 0.108248 0 3.85895 0
81
+ C C33 1 0.39965287 0.80066468 0.49029191 1 0 0.177142 0 3.606849 0 0 0.1185 0 3.864941 0 0 0.133161 0 3.875333 0 0 0.136697 0.108267 0 3.858984 0
82
+ C C34 1 0.89965149 0.49029461 0.80066465 1 0 0.177077 0 3.606731 0 0 0.118434 0 3.864853 0 0 0.133097 0 3.875246 0 0 0.136674 0.1082 0 3.858888 0
83
+ C C35 1 0.60034133 0.19933416 0.50970804 1 0 0.177063 0 3.606894 0 0 0.118379 0 3.864998 0 0 0.133042 0 3.875401 0 0 0.136669 0.108151 0 3.859026 0
84
+ C C36 1 0.02815835 0.65990222 0.07513916 1 0 -0.008948 0 3.721013 0 0 -0.039007 0 3.985122 0 0 -0.038733 0 4.004971 0 0 -0.006187 -0.038742 0 3.971369 0
85
+ C C37 1 0.47184397 0.92486094 0.34009686 1 0 -0.008903 0 3.720981 0 0 -0.038963 0 3.985088 0 0 -0.038687 0 4.004942 0 0 -0.006187 -0.038703 0 3.97134 0
86
+ C C38 1 0.97184538 0.34009848 0.92486077 1 0 -0.008885 0 3.721046 0 0 -0.038949 0 3.985145 0 0 -0.038668 0 4.004995 0 0 -0.006146 -0.038692 0 3.971392 0
87
+ C C39 1 0.52815202 0.07514059 0.65990252 1 0 -0.008767 0 3.721195 0 0 -0.038815 0 3.985253 0 0 -0.038529 0 4.00509 0 0 -0.006098 -0.038561 0 3.971507 0
88
+ C C40 1 0.17764070 0.57483942 0.01009993 1 0 -0.044831 0 3.644343 0 0 -0.08522 0 3.90195 0 0 -0.084195 0 3.92291 0 0 0.001206 -0.085543 0 3.887512 0
89
+ C C41 1 0.32236251 0.98989865 0.42516144 1 0 -0.044905 0 3.644479 0 0 -0.085292 0 3.902079 0 0 -0.084269 0 3.923043 0 0 0.00121 -0.085615 0 3.887643 0
90
+ C C42 1 0.82236263 0.42516217 0.98989911 1 0 -0.044908 0 3.64449 0 0 -0.085287 0 3.902067 0 0 -0.084268 0 3.923029 0 0 0.001204 -0.085615 0 3.887635 0
91
+ C C43 1 0.67763388 0.01010199 0.57483968 1 0 -0.045101 0 3.64449 0 0 -0.085466 0 3.902085 0 0 -0.084441 0 3.923045 0 0 0.001112 -0.085793 0 3.887652 0
92
+ C C44 1 0.36204922 0.36874910 0.06144571 1 0 0.195359 0 3.764628 0 0 0.187286 0 4.009235 0 0 0.195192 0 4.030082 0 0 0.102897 0.181792 0 3.995437 0
93
+ C C45 1 0.13795399 0.93855308 0.63124981 1 0 0.195261 0 3.764767 0 0 0.187196 0 4.009356 0 0 0.195101 0 4.030202 0 0 0.102864 0.181702 0 3.995557 0
94
+ C C46 1 0.63795453 0.63125160 0.93855594 1 0 0.195262 0 3.764947 0 0 0.187194 0 4.00954 0 0 0.195098 0 4.030388 0 0 0.102839 0.181702 0 3.995738 0
95
+ C C47 1 0.86204422 0.06144668 0.36874940 1 0 0.195129 0 3.764938 0 0 0.187067 0 4.009534 0 0 0.194969 0 4.030384 0 0 0.10279 0.181575 0 3.995732 0
96
+ C C48 1 0.43577965 0.29313308 0.15066252 1 0 -0.159217 0 3.726385 0 0 -0.177428 0 3.97864 0 0 -0.183298 0 3.998718 0 0 -0.094172 -0.173622 0 3.965457 0
97
+ C C49 1 0.06422072 0.84933517 0.70686508 1 0 -0.159235 0 3.72647 0 0 -0.177457 0 3.978757 0 0 -0.183323 0 3.998829 0 0 -0.094186 -0.173646 0 3.965568 0
98
+ C C50 1 0.56422738 0.70686675 0.84933612 1 0 -0.159201 0 3.726377 0 0 -0.177408 0 3.978664 0 0 -0.183274 0 3.998736 0 0 -0.094186 -0.173605 0 3.965477 0
99
+ C C51 1 0.93577310 0.15066456 0.29313484 1 0 -0.159136 0 3.726421 0 0 -0.177346 0 3.978681 0 0 -0.183214 0 3.99876 0 0 -0.09414 -0.173541 0 3.965493 0
100
+ C C52 1 0.56427017 0.18242054 0.12090274 1 0 -0.047445 0 3.714945 0 0 -0.068384 0 3.959269 0 0 -0.066566 0 3.979483 0 0 -0.077391 -0.06944 0 3.945507 0
101
+ C C53 1 0.93573038 0.87909620 0.81757782 1 0 -0.047473 0 3.71488 0 0 -0.06843 0 3.95921 0 0 -0.066614 0 3.979425 0 0 -0.077404 -0.069483 0 3.945444 0
102
+ C C54 1 0.43573504 0.81758017 0.87909781 1 0 -0.047438 0 3.714986 0 0 -0.068407 0 3.959311 0 0 -0.066594 0 3.979526 0 0 -0.077371 -0.069462 0 3.945546 0
103
+ C C55 1 0.06426822 0.12090268 0.18242142 1 0 -0.047449 0 3.714915 0 0 -0.06838 0 3.959245 0 0 -0.066563 0 3.979463 0 0 -0.077381 -0.069434 0 3.94548 0
104
+ C C56 1 0.62315460 0.14544497 0.00317708 1 0 -0.048684 0 3.759889 0 0 -0.031733 0 3.994127 0 0 -0.040225 0 4.019055 0 0 -0.020364 -0.025968 0 3.977176 0
105
+ C C57 1 0.87684892 0.99682294 0.85455157 1 0 -0.048617 0 3.759724 0 0 -0.031668 0 3.993971 0 0 -0.040164 0 4.018901 0 0 -0.020342 -0.025907 0 3.977019 0
106
+ C C58 1 0.37684882 0.85455305 0.99682405 1 0 -0.048592 0 3.759761 0 0 -0.031654 0 3.994013 0 0 -0.040147 0 4.018941 0 0 -0.020337 -0.025887 0 3.97706 0
107
+ C C59 1 0.12314971 0.00317593 0.14544939 1 0 -0.048665 0 3.759897 0 0 -0.031718 0 3.994138 0 0 -0.040213 0 4.01907 0 0 -0.020361 -0.025954 0 3.977186 0
108
+ C C60 1 0.54933683 0.22328552 0.91545819 1 0 -0.042093 0 3.721686 0 0 -0.064089 0 3.968795 0 0 -0.061906 0 3.987275 0 0 -0.074487 -0.065522 0 3.956789 0
109
+ C C61 1 0.95066673 0.08454273 0.77671138 1 0 -0.042215 0 3.721831 0 0 -0.064222 0 3.968942 0 0 -0.062036 0 3.98743 0 0 -0.074539 -0.065656 0 3.956938 0
110
+ C C62 1 0.45066369 0.77671248 0.08454513 1 0 -0.042107 0 3.721683 0 0 -0.064113 0 3.968799 0 0 -0.061925 0 3.987281 0 0 -0.074477 -0.06555 0 3.956801 0
111
+ C C63 1 0.04933481 0.91545617 0.22328824 1 0 -0.042143 0 3.721794 0 0 -0.064152 0 3.968908 0 0 -0.061967 0 3.987394 0 0 -0.074509 -0.065589 0 3.95691 0
112
+ C C64 1 0.42066213 0.33392653 0.94383996 1 0 -0.150808 0 3.735884 0 0 -0.17366 0 3.994657 0 0 -0.178449 0 4.01226 0 0 -0.095758 -0.170931 0 3.983824 0
113
+ C C65 1 0.07934582 0.05615756 0.66607241 1 0 -0.150689 0 3.735942 0 0 -0.173533 0 3.994735 0 0 -0.17832 0 4.012338 0 0 -0.09572 -0.170805 0 3.983899 0
114
+ C C66 1 0.57934197 0.66607328 0.05616001 1 0 -0.150816 0 3.736107 0 0 -0.173653 0 3.994857 0 0 -0.178441 0 4.012459 0 0 -0.095752 -0.170923 0 3.984028 0
115
+ C C67 1 0.92065426 0.94384133 0.33392745 1 0 -0.150732 0 3.7359 0 0 -0.173566 0 3.994672 0 0 -0.178351 0 4.012273 0 0 -0.09574 -0.170839 0 3.983844 0
116
+ C C68 1 0.74999970 0.02327050 0.97673043 1 0 0.389801 0 3.713376 0 0 0.36645 0 3.978318 0 0 0.390018 0 3.980548 0 0 0.158815 0.350069 0 3.977099 0
117
+ C C69 1 0.25000296 0.97672930 0.02327063 1 0 0.389835 0 3.713269 0 0 0.366503 0 3.978193 0 0 0.390069 0 3.980427 0 0 0.158834 0.35012 0 3.976978 0
118
+ Br Br70 1 0.56712573 0.48796563 0.34179601 1 0 -0.501202 0 1.400997 0 0 -0.428453 0 1.799683 0 0 -0.447312 0 1.757144 0 0 -0.243799 -0.414485 0 1.828446 0
119
+ Br Br71 1 0.93287424 0.65820440 0.51203423 1 0 -0.50122 0 1.400998 0 0 -0.42847 0 1.799665 0 0 -0.447326 0 1.757128 0 0 -0.243806 -0.414505 0 1.828431 0
120
+ Br Br72 1 0.43288382 0.51203153 0.65819650 1 0 -0.501174 0 1.4011 0 0 -0.428422 0 1.799792 0 0 -0.447287 0 1.757268 0 0 -0.243793 -0.414451 0 1.828549 0
121
+ Br Br73 1 0.06711620 0.34180334 0.48796964 1 0 -0.501182 0 1.401042 0 0 -0.428442 0 1.79974 0 0 -0.447292 0 1.757196 0 0 -0.2438 -0.414468 0 1.828492 0
122
+ N N74 1 0.97953919 0.61761850 0.19277785 1 0 -0.335888 0 3.426515 0 0 -0.255212 0 3.73116 0 0 -0.270802 0 3.738646 0 0 -0.401323 -0.245745 0 3.726318 0
123
+ N N75 1 0.52046262 0.80722142 0.38237931 1 0 -0.335959 0 3.426527 0 0 -0.255306 0 3.731189 0 0 -0.270908 0 3.738685 0 0 -0.401326 -0.245837 0 3.726351 0
124
+ N N76 1 0.02046344 0.38238130 0.80722150 1 0 -0.335883 0 3.426402 0 0 -0.25523 0 3.731072 0 0 -0.270835 0 3.73857 0 0 -0.401326 -0.245751 0 3.72619 0
125
+ N N77 1 0.47953335 0.19278011 0.61761921 1 0 -0.335867 0 3.426575 0 0 -0.25523 0 3.731259 0 0 -0.27084 0 3.738767 0 0 -0.401299 -0.245749 0 3.726374 0
126
+ N N78 1 0.22350163 0.47982920 0.08973180 1 0 -0.094013 0 3.585193 0 0 -0.003529 0 3.79353 0 0 -0.019688 0 3.820034 0 0 -0.225054 0.007374 0 3.775542 0
127
+ N N79 1 0.27650335 0.91026660 0.52016959 1 0 -0.093928 0 3.585274 0 0 -0.003448 0 3.79358 0 0 -0.019607 0 3.820083 0 0 -0.225068 0.007453 0 3.775593 0
128
+ N N80 1 0.77650210 0.52017149 0.91026813 1 0 -0.093913 0 3.585255 0 0 -0.003433 0 3.793574 0 0 -0.019592 0 3.820078 0 0 -0.225048 0.007469 0 3.775583 0
129
+ N N81 1 0.72349192 0.08973314 0.47982924 1 0 -0.093799 0 3.585204 0 0 -0.003317 0 3.793508 0 0 -0.019478 0 3.820014 0 0 -0.224988 0.007583 0 3.775518 0
130
+ O O82 1 0.75000392 0.94335575 0.05664229 1 0 -0.472762 0 1.952737 0 0 -0.423002 0 2.170931 0 0 -0.441621 0 2.168652 0 0 -0.25642 -0.411004 0 2.172685 0
131
+ O O83 1 0.24999912 0.05664316 0.94335881 1 0 -0.472754 0 1.952727 0 0 -0.42303 0 2.170942 0 0 -0.441654 0 2.168675 0 0 -0.256427 -0.411032 0 2.1727 0
qmof_database/relaxed_structures/qmof-652d6b7.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8C14N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.10998968
5
+ _cell_length_b 10.60421336
6
+ _cell_length_c 17.73230401
7
+ _cell_angle_alpha 89.99998992
8
+ _cell_angle_beta 102.40144679
9
+ _cell_angle_gamma 90.00007286
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8C14N2O5
12
+ _chemical_formula_sum 'Cu4 H32 C56 N8 O20'
13
+ _cell_volume 1489.39666448
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.18715232 0.44472803 0.06715611 1 1.04896 0.552064 0.716847 0.772832 0.716923 2.197369 0.552
35
+ Cu Cu1 1 0.31284825 0.94472929 0.43284428 1 1.048966 0.55206 0.716821 0.772758 0.716917 2.197378 0.552
36
+ Cu Cu2 1 0.81284729 0.55527011 0.93284630 1 1.048976 0.552059 0.716846 0.772807 0.716913 2.197338 0.552
37
+ Cu Cu3 1 0.68715146 0.05527168 0.56715306 1 1.048991 0.552061 0.716855 0.772831 0.716916 2.197311 0.552
38
+ H H4 1 0.19036772 0.55572350 0.29427430 1 0.153399 0.000419 0.112822 0.134957 0.000411 1.007822 0.0
39
+ H H5 1 0.30962967 0.05572325 0.20572580 1 0.153394 0.000419 0.112821 0.134938 0.000411 1.007788 0.0
40
+ H H6 1 0.80963070 0.44427747 0.70572404 1 0.15342 0.000419 0.112813 0.134955 0.000411 1.007826 0.0
41
+ H H7 1 0.69036996 0.94427771 0.79427604 1 0.153415 0.000419 0.112822 0.134963 0.000411 1.007834 0.0
42
+ H H8 1 0.47442733 0.20955274 0.32700303 1 0.127141 0.000597 0.110623 0.125294 0.000547 0.99827 0.0
43
+ H H9 1 0.02557158 0.70955097 0.17299722 1 0.12711 0.000597 0.110637 0.125302 0.000547 0.998248 0.0
44
+ H H10 1 0.52556984 0.79044540 0.67299462 1 0.126786 0.000597 0.110614 0.125262 0.000547 0.998311 0.0
45
+ H H11 1 0.97442553 0.29044905 0.82700381 1 0.127134 0.000596 0.110625 0.125236 0.000547 0.998294 0.0
46
+ H H12 1 0.36075451 0.40459494 0.52367885 1 0.133089 0.00062 0.111915 0.136402 0.000615 1.0266 0.0
47
+ H H13 1 0.13924531 0.90459413 0.97632084 1 0.13291 0.00062 0.111926 0.136419 0.000615 1.026586 0.0
48
+ H H14 1 0.63924646 0.59540414 0.47631862 1 0.13329 0.00062 0.111938 0.136415 0.000615 1.026553 0.0
49
+ H H15 1 0.86075559 0.09540683 0.02368057 1 0.133305 0.00062 0.111907 0.136388 0.000615 1.026591 0.0
50
+ H H16 1 0.15273563 0.66672651 0.39840921 1 0.497356 3.9e-05 0.307792 0.279179 -6.5e-05 0.997376 0.0
51
+ H H17 1 0.34726446 0.16672634 0.10159229 1 0.497401 3.9e-05 0.307799 0.279193 -6.5e-05 0.997345 0.0
52
+ H H18 1 0.84726408 0.33327540 0.60158814 1 0.497441 3.9e-05 0.307794 0.27919 -6.5e-05 0.997398 0.0
53
+ H H19 1 0.65273642 0.83327463 0.89841025 1 0.497387 3.9e-05 0.307812 0.279227 -6.5e-05 0.997333 0.0
54
+ H H20 1 0.93142254 0.76217197 0.39827619 1 0.122148 0.001012 0.120773 0.139821 0.000547 0.994251 0.001
55
+ H H21 1 0.56857726 0.26216964 0.10172331 1 0.122143 0.001012 0.120773 0.139807 0.000547 0.994295 0.001
56
+ H H22 1 0.06857714 0.23782994 0.60172284 1 0.122187 0.001012 0.120779 0.139814 0.000547 0.994243 0.001
57
+ H H23 1 0.43142490 0.73782756 0.89827823 1 0.122201 0.001012 0.120758 0.139795 0.000547 0.994298 0.001
58
+ H H24 1 0.12440096 0.71136626 0.64309561 1 0.125008 0.000936 0.121648 0.13505 0.00051 0.972037 0.001
59
+ H H25 1 0.37559979 0.21136227 0.85690477 1 0.124981 0.000936 0.121635 0.135039 0.00051 0.972049 0.001
60
+ H H26 1 0.87560124 0.28863565 0.35690424 1 0.124998 0.000936 0.121651 0.135031 0.00051 0.972067 0.001
61
+ H H27 1 0.62440364 0.78863681 0.14309690 1 0.124956 0.000937 0.12164 0.135006 0.00051 0.97205 0.001
62
+ H H28 1 0.75568311 0.93837260 0.43000725 1 0.143705 0.001848 0.127407 0.113722 0.000808 0.978311 0.002
63
+ H H29 1 0.74431573 0.43837139 0.06999214 1 0.14373 0.001848 0.127404 0.11372 0.000808 0.978326 0.002
64
+ H H30 1 0.24431404 0.06162837 0.56999152 1 0.143752 0.001848 0.127403 0.113717 0.000808 0.978356 0.002
65
+ H H31 1 0.25568641 0.56162769 0.93001053 1 0.143791 0.001848 0.12742 0.113738 0.000808 0.978348 0.002
66
+ H H32 1 0.93760685 0.89243997 0.66508097 1 0.118645 0.001817 0.126583 0.106852 0.000812 0.986646 0.001
67
+ H H33 1 0.56239119 0.39243756 0.83491885 1 0.11866 0.001817 0.12657 0.106847 0.000812 0.986655 0.001
68
+ H H34 1 0.06239410 0.10756289 0.33491762 1 0.118619 0.001817 0.126566 0.106814 0.000812 0.986658 0.001
69
+ H H35 1 0.43760968 0.60756246 0.16508425 1 0.118574 0.001817 0.126563 0.106782 0.000812 0.986674 0.001
70
+ C C36 1 0.31589358 0.37127141 0.21627760 1 1.573349 -0.000974 0.20839 0.575318 -0.001214 4.195644 -0.003
71
+ C C37 1 0.18410812 0.87126882 0.28372347 1 1.573152 -0.000974 0.208381 0.575294 -0.001214 4.195774 -0.003
72
+ C C38 1 0.68410228 0.62872955 0.78372273 1 1.573162 -0.000974 0.208376 0.575182 -0.001214 4.195689 -0.003
73
+ C C39 1 0.81589407 0.12873026 0.71627638 1 1.573165 -0.000974 0.208375 0.575124 -0.001214 4.195778 -0.003
74
+ C C40 1 0.33116482 0.38184834 0.30195445 1 -0.004824 0.009967 -0.01583 -0.020951 0.006881 3.986451 0.008
75
+ C C41 1 0.16883819 0.88184764 0.19804563 1 -0.00483 0.009968 -0.015859 -0.021024 0.006882 3.986535 0.008
76
+ C C42 1 0.66883614 0.61815074 0.69804359 1 -0.004729 0.009968 -0.015791 -0.020896 0.006882 3.986392 0.008
77
+ C C43 1 0.83116020 0.11815332 0.80195496 1 -0.004761 0.009969 -0.015861 -0.020997 0.006882 3.986323 0.008
78
+ C C44 1 0.25688791 0.48322027 0.33270415 1 -0.04312 -0.000944 -0.070298 -0.156645 -0.001155 3.844218 -0.001
79
+ C C45 1 0.24310892 0.98321965 0.16729698 1 -0.043135 -0.000944 -0.070294 -0.156565 -0.001155 3.844151 -0.001
80
+ C C46 1 0.74311178 0.51677976 0.66729432 1 -0.043114 -0.000944 -0.070403 -0.156732 -0.001155 3.844193 -0.001
81
+ C C47 1 0.75688692 0.01678037 0.83270448 1 -0.043129 -0.000945 -0.070302 -0.156605 -0.001155 3.844133 -0.001
82
+ C C48 1 0.41746879 0.28899094 0.35075932 1 -0.03256 0.001999 -0.07428 -0.104449 0.001371 3.912683 0.002
83
+ C C49 1 0.08253025 0.78899018 0.14924150 1 -0.032553 0.001999 -0.074307 -0.104478 0.001371 3.912667 0.002
84
+ C C50 1 0.58252963 0.71100719 0.64923959 1 -0.032309 0.001999 -0.074258 -0.1044 0.001371 3.912595 0.002
85
+ C C51 1 0.91746559 0.21101267 0.85075997 1 -0.032558 0.001999 -0.074269 -0.104391 0.001371 3.912571 0.002
86
+ C C52 1 0.26547966 0.49216010 0.41247337 1 0.366312 0.000848 0.105165 0.254056 0.000446 3.992024 0.001
87
+ C C53 1 0.23451972 0.99215951 0.08752746 1 0.366241 0.000848 0.105186 0.254063 0.000446 3.991998 0.001
88
+ C C54 1 0.73451750 0.50784086 0.58752484 1 0.365537 0.000848 0.105283 0.254104 0.000446 3.9919 0.001
89
+ C C55 1 0.76547991 0.00784146 0.91247439 1 0.365948 0.000848 0.1052 0.254048 0.000446 3.991898 0.001
90
+ C C56 1 0.42769542 0.29914539 0.43027828 1 -0.004065 0.001802 -0.023932 -0.030941 0.001536 4.031641 0.001
91
+ C C57 1 0.07230364 0.79914370 0.06972197 1 -0.004047 0.001802 -0.02392 -0.030919 0.001537 4.031666 0.001
92
+ C C58 1 0.57230175 0.70085369 0.56971937 1 -0.004005 0.001802 -0.02397 -0.030953 0.001536 4.031541 0.001
93
+ C C59 1 0.92769598 0.20085821 0.93027987 1 -0.004004 0.001802 -0.02397 -0.030917 0.001536 4.031666 0.001
94
+ C C60 1 0.35238657 0.39938286 0.46185510 1 0.011908 0.00041 -0.076511 -0.170652 0.000202 3.874827 0.001
95
+ C C61 1 0.14761394 0.89938125 0.03814472 1 0.012219 0.00041 -0.07652 -0.170657 0.000202 3.874819 0.001
96
+ C C62 1 0.64761312 0.60061810 0.53814337 1 0.012451 0.000411 -0.076534 -0.170654 0.000202 3.87475 0.001
97
+ C C63 1 0.85238444 0.10061971 0.96185644 1 0.012038 0.000411 -0.076493 -0.170612 0.000202 3.874732 0.001
98
+ C C64 1 0.51942664 0.20273281 0.48249178 1 1.427716 -0.003384 0.188051 0.523115 -0.004921 4.196951 -0.007
99
+ C C65 1 0.98057432 0.70273153 0.01750785 1 1.427727 -0.003384 0.188036 0.523094 -0.004921 4.196978 -0.007
100
+ C C66 1 0.48057310 0.79726533 0.51750388 1 1.427674 -0.003383 0.187949 0.523002 -0.004919 4.19687 -0.007
101
+ C C67 1 0.01942528 0.29726850 0.98249512 1 1.427648 -0.003382 0.187982 0.523016 -0.00492 4.196863 -0.007
102
+ C C68 1 0.14653707 0.60854773 0.50910609 1 1.411693 0.000232 0.240697 0.464678 0.0001 4.115195 0.0
103
+ C C69 1 0.35346470 0.10855027 0.99089779 1 1.411576 0.000232 0.240666 0.464699 0.0001 4.114999 0.0
104
+ C C70 1 0.85346140 0.39145701 0.49088944 1 1.411159 0.000232 0.240551 0.464416 0.0001 4.115321 0.0
105
+ C C71 1 0.64654123 0.89144881 0.00910526 1 1.411689 0.000232 0.240709 0.464711 0.0001 4.114865 0.0
106
+ C C72 1 0.04446114 0.72333413 0.51919837 1 -0.045616 -0.003847 0.014001 0.025035 -0.004377 3.944523 -0.002
107
+ C C73 1 0.45553711 0.22333395 0.98080119 1 -0.045724 -0.003847 0.014016 0.02507 -0.004377 3.944553 -0.002
108
+ C C74 1 0.95553856 0.27666684 0.48079954 1 -0.045661 -0.003847 0.014012 0.02506 -0.004377 3.944573 -0.002
109
+ C C75 1 0.54446506 0.77666325 0.01920035 1 -0.045658 -0.003847 0.013949 0.024962 -0.004377 3.944659 -0.002
110
+ C C76 1 0.94013377 0.78796737 0.45840241 1 0.061795 0.006335 -0.070147 -0.146622 0.004145 3.925742 0.005
111
+ C C77 1 0.55986606 0.28796505 0.04159766 1 0.061777 0.006335 -0.070152 -0.14664 0.004146 3.925778 0.005
112
+ C C78 1 0.05986341 0.21203454 0.54159468 1 0.061789 0.006335 -0.070116 -0.146575 0.004146 3.925683 0.005
113
+ C C79 1 0.44013608 0.71203403 0.95840501 1 0.061823 0.006335 -0.070099 -0.146555 0.004146 3.925686 0.005
114
+ C C80 1 0.04588468 0.76159532 0.59489777 1 -0.037171 0.004983 -0.066067 -0.121254 0.003432 3.914064 0.004
115
+ C C81 1 0.45411616 0.26159139 0.90510205 1 -0.037095 0.004982 -0.0661 -0.121322 0.003432 3.914159 0.004
116
+ C C82 1 0.95411751 0.23840564 0.40510208 1 -0.037194 0.004983 -0.066123 -0.121303 0.003432 3.91418 0.004
117
+ C C83 1 0.54588601 0.73840580 0.09489893 1 -0.037202 0.004982 -0.066035 -0.121185 0.003432 3.914152 0.004
118
+ C C84 1 0.84102266 0.88662339 0.47523313 1 0.439783 -0.000152 0.049772 0.100298 -0.000318 3.920368 0.0
119
+ C C85 1 0.65897608 0.38662117 0.02476682 1 0.43985 -0.000152 0.04977 0.10029 -0.000317 3.920453 0.0
120
+ C C86 1 0.15897703 0.11337852 0.52476534 1 0.439924 -0.000152 0.049806 0.10031 -0.000318 3.920391 0.0
121
+ C C87 1 0.34102605 0.61337697 0.97523641 1 0.439813 -0.000153 0.049759 0.100276 -0.000318 3.920349 0.0
122
+ C C88 1 0.94381274 0.86071485 0.60738590 1 0.459275 -0.001607 0.049489 0.093508 -0.002111 3.92702 -0.001
123
+ C C89 1 0.55618779 0.36071148 0.89261361 1 0.459211 -0.001607 0.049588 0.093625 -0.002111 3.92694 -0.001
124
+ C C90 1 0.05618693 0.13928517 0.39261313 1 0.459372 -0.001606 0.049572 0.093608 -0.002111 3.926927 -0.001
125
+ C C91 1 0.44381562 0.63928760 0.10738919 1 0.459382 -0.001606 0.049631 0.09374 -0.00211 3.926842 -0.001
126
+ N N92 1 0.84221786 0.92199894 0.54832634 1 -1.206252 0.079008 -0.359408 -0.261289 0.053166 3.68598 0.068
127
+ N N93 1 0.65778022 0.42199659 0.95167405 1 -1.206217 0.079011 -0.359429 -0.261285 0.053168 3.685957 0.068
128
+ N N94 1 0.15778055 0.07800202 0.45167257 1 -1.206381 0.079013 -0.359477 -0.261301 0.05317 3.685919 0.068
129
+ N N95 1 0.34222191 0.57800060 0.04832918 1 -1.206366 0.079013 -0.35953 -0.26145 0.05317 3.685928 0.068
130
+ N N96 1 0.18478130 0.59535489 0.43828861 1 -1.252674 -2e-06 -0.388958 -0.365652 -0.000142 3.578311 0.0
131
+ N N97 1 0.31521614 0.09535375 0.06171262 1 -1.252846 -2e-06 -0.388945 -0.365661 -0.000142 3.578244 0.0
132
+ N N98 1 0.81521588 0.40464608 0.56170847 1 -1.252709 -2e-06 -0.389012 -0.365623 -0.000142 3.578317 0.0
133
+ N N99 1 0.68478474 0.90464721 0.93828992 1 -1.252748 -2e-06 -0.388997 -0.36572 -0.000142 3.578311 0.0
134
+ O O100 1 0.23168684 0.46272276 0.17692006 1 -1.10962 0.114961 -0.33257 -0.534078 0.074014 2.362685 0.102
135
+ O O101 1 0.26831376 0.96272119 0.32308033 1 -1.109577 0.114962 -0.332554 -0.534036 0.074015 2.362717 0.102
136
+ O O102 1 0.76831026 0.53727914 0.82308153 1 -1.109544 0.114964 -0.332566 -0.534023 0.074016 2.362683 0.102
137
+ O O103 1 0.73168592 0.03728072 0.67691814 1 -1.109561 0.114967 -0.332532 -0.533964 0.074018 2.362701 0.102
138
+ O O104 1 0.59146864 0.10813648 0.45619309 1 -1.114166 0.112565 -0.320687 -0.552742 0.072516 2.281997 0.101
139
+ O O105 1 0.90852964 0.60813418 0.04380628 1 -1.114173 0.112569 -0.320664 -0.552716 0.072518 2.28195 0.101
140
+ O O106 1 0.40853110 0.89186260 0.54380257 1 -1.113983 0.112565 -0.320627 -0.552697 0.072515 2.281908 0.101
141
+ O O107 1 0.09147246 0.39186490 0.95619864 1 -1.114005 0.112563 -0.320624 -0.552679 0.072514 2.282021 0.101
142
+ O O108 1 0.38143408 0.28072348 0.18791589 1 -1.188895 0.001256 -0.319062 -0.566142 -0.00022 2.181134 0.002
143
+ O O109 1 0.11856623 0.78072082 0.31208392 1 -1.188755 0.001256 -0.319061 -0.566128 -0.00022 2.181184 0.002
144
+ O O110 1 0.61856306 0.71927843 0.81208345 1 -1.188748 0.001256 -0.319038 -0.566069 -0.00022 2.181143 0.002
145
+ O O111 1 0.88143597 0.21927826 0.68791537 1 -1.188773 0.001256 -0.319072 -0.56606 -0.00022 2.181202 0.002
146
+ O O112 1 0.53320329 0.20762237 0.55583654 1 -1.065543 0.117461 -0.304821 -0.481062 0.075902 2.209248 0.104
147
+ O O113 1 0.96679698 0.70762095 0.94416296 1 -1.065535 0.117459 -0.304826 -0.481073 0.075901 2.209282 0.104
148
+ O O114 1 0.46679770 0.79237671 0.44415980 1 -1.0657 0.117459 -0.304741 -0.480979 0.075901 2.209154 0.104
149
+ O O115 1 0.03320263 0.29237719 0.05584001 1 -1.065678 0.117462 -0.304771 -0.481017 0.075903 2.209099 0.104
150
+ O O116 1 0.18711828 0.53320410 0.56341467 1 -1.11685 -0.000273 -0.289434 -0.467659 -0.000363 2.100801 0.0
151
+ O O117 1 0.31288466 0.03320097 0.93658764 1 -1.116565 -0.000273 -0.289425 -0.467685 -0.000363 2.100638 0.0
152
+ O O118 1 0.81288019 0.46679498 0.43658142 1 -1.116373 -0.000272 -0.289261 -0.46744 -0.000362 2.100886 0.0
153
+ O O119 1 0.68712126 0.96679623 0.06341598 1 -1.11682 -0.000273 -0.289433 -0.467677 -0.000363 2.100559 0.0
qmof_database/relaxed_structures/qmof-658d64a.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgH14C11S(ClO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.06335109
5
+ _cell_length_b 12.23454495
6
+ _cell_length_c 15.17139409
7
+ _cell_angle_alpha 110.05564654
8
+ _cell_angle_beta 99.36751175
9
+ _cell_angle_gamma 90.35924091
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgH14C11S(ClO)2
12
+ _chemical_formula_sum 'Hg4 H56 C44 S4 Cl8 O8'
13
+ _cell_volume 1727.35220385
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
+ Hg Hg0 1 0.06736181 0.54291019 0.40150457 1 0.707175 0 0.446474 0.534719 0 2.58938 0
35
+ Hg Hg1 1 0.93263314 0.45709257 0.59849322 1 0.707182 0 0.446457 0.534703 0 2.589399 0
36
+ Hg Hg2 1 0.57003234 0.87326936 0.40375717 1 0.709527 0 0.447253 0.540541 0 2.568967 0
37
+ Hg Hg3 1 0.42997459 0.12673173 0.59624192 1 0.709587 0 0.447289 0.540563 0 2.568927 0
38
+ H H4 1 0.16892242 0.76532411 0.45516620 1 0.178806 0 0.094687 0.160906 0 1.05069 0
39
+ H H5 1 0.83107783 0.23467954 0.54483826 1 0.178751 0 0.094686 0.160897 0 1.050643 0
40
+ H H6 1 0.17651622 0.67795883 0.29892726 1 0.113341 0 0.096683 0.103599 0 1.043816 0
41
+ H H7 1 0.82348914 0.32204834 0.70107405 1 0.113366 0 0.096671 0.103593 0 1.043808 0
42
+ H H8 1 0.19322719 0.63797413 0.13194822 1 0.06504 0 0.104731 0.120421 0 1.019743 0
43
+ H H9 1 0.80678339 0.36203569 0.86805431 1 0.065113 0 0.104733 0.120409 0 1.01979 0
44
+ H H10 1 0.80719292 0.78077710 0.08735244 1 0.067881 0 0.104953 0.116856 0 1.015295 0
45
+ H H11 1 0.19280898 0.21922220 0.91264898 1 0.06786 0 0.10499 0.116948 0 1.015279 0
46
+ H H12 1 0.78588998 0.81498054 0.25587934 1 0.123886 0 0.090183 0.096492 0 1.061788 0
47
+ H H13 1 0.21411407 0.18502315 0.74411889 1 0.123862 0 0.0902 0.096485 0 1.061807 0
48
+ H H14 1 0.07653053 0.61265938 0.88534308 1 0.114668 0 0.093331 0.112804 0 1.03342 0
49
+ H H15 1 0.92347573 0.38734518 0.11465955 1 0.114657 0 0.093325 0.112757 0 1.033466 0
50
+ H H16 1 0.11679095 0.54067479 0.97095790 1 0.046959 0 0.093943 0.091971 0 1.015474 0
51
+ H H17 1 0.88320642 0.45933146 0.02904570 1 0.046963 0 0.093961 0.091979 0 1.015525 0
52
+ H H18 1 0.19833602 0.68030244 0.99235748 1 0.059098 0 0.099 0.103815 0 1.008731 0
53
+ H H19 1 0.80167309 0.31970127 0.00764189 1 0.059235 0 0.098959 0.103811 0 1.008688 0
54
+ H H20 1 0.11773013 0.97536625 0.58310439 1 0.123323 0 0.09912 0.169078 0 1.010377 0
55
+ H H21 1 0.88227480 0.02463307 0.41689798 1 0.123244 0 0.099149 0.169138 0 1.010349 0
56
+ H H22 1 0.03189835 0.98092397 0.67987645 1 0.078613 0 0.110076 0.174165 0 0.96239 0
57
+ H H23 1 0.96810389 0.01907882 0.32012861 1 0.078698 0 0.110091 0.174176 0 0.962437 0
58
+ H H24 1 0.93392558 0.96721464 0.56639077 1 0.134542 0 0.096384 0.16907 0 1.026969 0
59
+ H H25 1 0.06607984 0.03279166 0.43361359 1 0.134445 0 0.09637 0.169063 0 1.027027 0
60
+ H H26 1 0.25868581 0.83110982 0.63335686 1 0.130913 0 0.092488 0.152235 0 1.04069 0
61
+ H H27 1 0.74132031 0.16889300 0.36664461 1 0.131018 0 0.092493 0.152263 0 1.040732 0
62
+ H H28 1 0.19850284 0.68422069 0.62026061 1 0.146929 0 0.087161 0.165162 0 1.050919 0
63
+ H H29 1 0.80150231 0.31578212 0.37974209 1 0.146876 0 0.087162 0.165125 0 1.050952 0
64
+ H H30 1 0.16037736 0.80701827 0.71587383 1 0.09648 0 0.106342 0.171831 0 0.9673 0
65
+ H H31 1 0.83963076 0.19298280 0.28413064 1 0.096683 0 0.106338 0.17181 0 0.967373 0
66
+ H H32 1 0.66805885 0.69780508 0.45989133 1 0.172433 0 0.095055 0.156725 0 1.053841 0
67
+ H H33 1 0.33193863 0.30219072 0.54010475 1 0.172415 0 0.095072 0.15674 0 1.053804 0
68
+ H H34 1 0.69646952 0.63682201 0.31826730 1 0.106143 0 0.095576 0.105511 0 1.047558 0
69
+ H H35 1 0.30352272 0.36317027 0.68172863 1 0.106205 0 0.095552 0.105487 0 1.047586 0
70
+ H H36 1 0.73698068 0.51866307 0.15904102 1 0.08258 0 0.106834 0.123083 0 1.010124 0
71
+ H H37 1 0.26301929 0.48132315 0.84095657 1 0.082478 0 0.106855 0.12308 0 1.010185 0
72
+ H H38 1 0.32396044 0.37240847 0.08396555 1 0.073202 0 0.103893 0.117868 0 1.028339 0
73
+ H H39 1 0.67603681 0.62758209 0.91603300 1 0.073245 0 0.103863 0.117836 0 1.028389 0
74
+ H H40 1 0.28572812 0.48743013 0.24487832 1 0.137296 0 0.094224 0.097952 0 1.046927 0
75
+ H H41 1 0.71426133 0.51256650 0.75511659 1 0.137533 0 0.094223 0.097956 0 1.046965 0
76
+ H H42 1 0.50987365 0.26564048 0.88861201 1 0.102687 0 0.099971 0.118769 0 1.003415 0
77
+ H H43 1 0.49012280 0.73435532 0.11138331 1 0.102735 0 0.099972 0.118738 0 1.003442 0
78
+ H H44 1 0.43041255 0.23215288 0.97447798 1 0.074779 0 0.097772 0.098051 0 0.987578 0
79
+ H H45 1 0.56957988 0.76784202 0.02551870 1 0.074663 0 0.097758 0.098024 0 0.987575 0
80
+ H H46 1 0.37775961 0.35162666 0.93631891 1 0.072318 0 0.09514 0.093176 0 1.039147 0
81
+ H H47 1 0.62223940 0.64837436 0.06368339 1 0.072332 0 0.095093 0.093113 0 1.0392 0
82
+ H H48 1 0.75605504 0.78385912 0.63632451 1 0.122595 0 0.094522 0.15591 0 1.032179 0
83
+ H H49 1 0.24394356 0.21613668 0.36367497 1 0.122614 0 0.094515 0.155928 0 1.032212 0
84
+ H H50 1 0.69756560 0.91990898 0.62405714 1 0.15138 0 0.08787 0.167228 0 1.049095 0
85
+ H H51 1 0.30243415 0.08008857 0.37594359 1 0.151362 0 0.087839 0.1672 0 1.049103 0
86
+ H H52 1 0.65790812 0.87720185 0.71884776 1 0.112234 0 0.107094 0.172891 0 0.965281 0
87
+ H H53 1 0.34208945 0.12279395 0.28115096 1 0.112628 0 0.107118 0.172907 0 0.965244 0
88
+ H H54 1 0.42964234 0.58868551 0.56524239 1 0.151383 0 0.095434 0.168468 0 1.029848 0
89
+ H H55 1 0.57035768 0.41131641 0.43475827 1 0.151357 0 0.095433 0.168495 0 1.029857 0
90
+ H H56 1 0.61374972 0.59738961 0.58651445 1 0.136016 0 0.100528 0.170838 0 1.006392 0
91
+ H H57 1 0.38624950 0.40261491 0.41348753 1 0.135922 0 0.100529 0.170865 0 1.006404 0
92
+ H H58 1 0.52262692 0.67164102 0.68056852 1 0.11875 0 0.110286 0.174368 0 0.961959 0
93
+ H H59 1 0.47737314 0.32836089 0.31943346 1 0.066229 0 0.110293 0.174367 0 0.961954 0
94
+ C C60 1 0.06540623 0.73506219 0.45388653 1 -0.331863 0 -0.170124 -0.424171 0 3.811977 0
95
+ C C61 1 0.93459490 0.26494059 0.54611580 1 -0.331771 0 -0.170158 -0.424202 0 3.812123 0
96
+ C C62 1 0.95817223 0.76321013 0.38720883 1 0.886934 0 0.127988 0.396238 0 4.041851 0
97
+ C C63 1 0.04182798 0.23679439 0.61279323 1 0.886859 0 0.127908 0.396193 0 4.042045 0
98
+ C C64 1 0.97763297 0.74569664 0.28909302 1 -0.04284 0 -0.042423 -0.058344 0 4.008635 0
99
+ C C65 1 0.02237078 0.25430006 0.71090851 1 -0.042898 0 -0.042403 -0.058305 0 4.008654 0
100
+ C C66 1 0.09311226 0.69888851 0.25303181 1 -0.00582 0 -0.083729 -0.065736 0 3.978448 0
101
+ C C67 1 0.90689053 0.30110993 0.74696814 1 -0.005826 0 -0.083801 -0.065818 0 3.978491 0
102
+ C C68 1 0.10376623 0.67666429 0.15821413 1 -0.022322 0 -0.110338 -0.219964 0 3.971308 0
103
+ C C69 1 0.89623205 0.32332627 0.84178517 1 -0.021863 0 -0.110287 -0.219914 0 3.97127 0
104
+ C C70 1 0.99776533 0.70354143 0.09778477 1 0.445119 0 0.093017 0.271494 0 4.06205 0
105
+ C C71 1 0.00223624 0.29645351 0.90221474 1 0.444428 0 0.093003 0.271565 0 4.062177 0
106
+ C C72 1 0.88520577 0.75651626 0.13463748 1 0.009544 0 -0.108348 -0.219309 0 4.009357 0
107
+ C C73 1 0.11479815 0.24348393 0.86536306 1 0.009622 0 -0.108403 -0.219499 0 4.009559 0
108
+ C C74 1 0.87446625 0.77572738 0.22833723 1 -0.090399 0 -0.085298 -0.067719 0 3.990095 0
109
+ C C75 1 0.12553560 0.22427105 0.77166460 1 -0.090281 0 -0.085247 -0.067608 0 3.990058 0
110
+ C C76 1 0.10394787 0.62533701 0.96121688 1 0.351598 0 -0.144656 -0.182008 0 3.904464 0
111
+ C C77 1 0.89605855 0.37467016 0.03878584 1 0.351093 0 -0.144673 -0.182054 0 3.904527 0
112
+ C C78 1 0.02767852 0.94503478 0.60245507 1 -0.221315 0 -0.22226 -0.455031 0 3.734564 0
113
+ C C79 1 0.97232549 0.05496540 0.39754811 1 -0.22121 0 -0.222317 -0.455127 0 3.734679 0
114
+ C C80 1 0.17812287 0.77700679 0.64218506 1 -0.249283 0 -0.226933 -0.462191 0 3.774258 0
115
+ C C81 1 0.82188245 0.22299863 0.35781773 1 -0.249567 0 -0.226947 -0.462153 0 3.774419 0
116
+ C C82 1 0.56483017 0.72645352 0.45679366 1 -0.316428 0 -0.170046 -0.42301 0 3.814625 0
117
+ C C83 1 0.43516893 0.27355013 0.54320674 1 -0.316475 0 -0.170086 -0.423087 0 3.81451 0
118
+ C C84 1 0.45838068 0.64102059 0.38817801 1 0.897671 0 0.127631 0.394993 0 4.046729 0
119
+ C C85 1 0.54161340 0.35898566 0.61181804 1 0.897585 0 0.127719 0.395245 0 4.04656 0
120
+ C C86 1 0.48665961 0.57218081 0.29298579 1 -0.011889 0 -0.041772 -0.058585 0 4.01355 0
121
+ C C87 1 0.51333018 0.42782193 0.70700822 1 -0.011912 0 -0.041868 -0.058745 0 4.013813 0
122
+ C C88 1 0.61432470 0.57925741 0.26764992 1 -0.12035 0 -0.08754 -0.073281 0 3.991515 0
123
+ C C89 1 0.38567168 0.42073577 0.73234796 1 -0.120435 0 -0.087506 -0.073181 0 3.991468 0
124
+ C C90 1 0.63819989 0.51290867 0.17828053 1 0.042878 0 -0.103098 -0.203514 0 3.982675 0
125
+ C C91 1 0.36179631 0.48708014 0.82171940 1 0.042901 0 -0.103142 -0.203609 0 3.98277 0
126
+ C C92 1 0.53411217 0.43830412 0.11071654 1 0.452451 0 0.093687 0.276263 0 4.042468 0
127
+ C C93 1 0.46588159 0.56169514 0.88928214 1 0.452654 0 0.093696 0.276209 0 4.042387 0
128
+ C C94 1 0.40619284 0.42963780 0.13480849 1 0.015883 0 -0.112129 -0.232888 0 3.99106 0
129
+ C C95 1 0.59380272 0.57035799 0.86519004 1 0.015848 0 -0.112114 -0.23281 0 3.990982 0
130
+ C C96 1 0.38407624 0.49586005 0.22553057 1 -0.119857 0 -0.08027 -0.055524 0 3.971427 0
131
+ C C97 1 0.61591622 0.50413572 0.77446569 1 -0.12014 0 -0.080259 -0.055539 0 3.971469 0
132
+ C C98 1 0.46413107 0.30287743 0.95220907 1 0.320536 0 -0.141684 -0.181661 0 3.907329 0
133
+ C C99 1 0.53586656 0.69711924 0.04778990 1 0.320698 0 -0.141568 -0.181452 0 3.907232 0
134
+ C C100 1 0.67603745 0.84520390 0.64525161 1 -0.258663 0 -0.224763 -0.462036 0 3.769536 0
135
+ C C101 1 0.32396129 0.15479452 0.35474729 1 -0.259032 0 -0.224764 -0.462052 0 3.769559 0
136
+ C C102 1 0.52253402 0.64269350 0.60363587 1 -0.280802 0 -0.2213 -0.455598 0 3.735273 0
137
+ C C103 1 0.47746413 0.35731102 0.39636468 1 -0.228196 0 -0.22134 -0.455682 0 3.735233 0
138
+ S S104 1 0.02243362 0.78863993 0.57054245 1 0.442821 0 0.218603 0.567319 0 3.534412 0
139
+ S S105 1 0.97756968 0.21136373 0.42946295 1 0.442834 0 0.21865 0.567379 0 3.534454 0
140
+ S S106 1 0.52009794 0.77253914 0.57278754 1 0.435925 0 0.220723 0.569161 0 3.535371 0
141
+ S S107 1 0.47989791 0.22746188 0.42721050 1 0.435948 0 0.220736 0.569175 0 3.535325 0
142
+ Cl Cl108 1 0.19450940 0.47499457 0.54298277 1 -0.620342 0 -0.302124 -0.495236 0 1.295946 0
143
+ Cl Cl109 1 0.80548496 0.52499947 0.45701319 1 -0.620356 0 -0.302115 -0.495182 0 1.29589 0
144
+ Cl Cl110 1 0.06871340 0.35937019 0.27338261 1 -0.539249 0 -0.301674 -0.430213 0 1.16487 0
145
+ Cl Cl111 1 0.93128870 0.64062997 0.72662302 1 -0.539307 0 -0.301691 -0.430239 0 1.164867 0
146
+ Cl Cl112 1 0.69489668 0.06338359 0.54681049 1 -0.619216 0 -0.306635 -0.493795 0 1.262717 0
147
+ Cl Cl113 1 0.30510307 0.93661834 0.45318290 1 -0.619259 0 -0.306633 -0.493798 0 1.262669 0
148
+ Cl Cl114 1 0.57050161 0.94733718 0.27491975 1 -0.544836 0 -0.307323 -0.441682 0 1.163721 0
149
+ Cl Cl115 1 0.42950128 0.05266476 0.72507722 1 -0.544863 0 -0.307315 -0.441653 0 1.163747 0
150
+ O O116 1 0.85070592 0.79899020 0.41529752 1 -1.130938 0 -0.283833 -0.451398 0 2.239911 0
151
+ O O117 1 0.14929545 0.20101607 0.58470581 1 -1.130901 0 -0.283745 -0.451365 0 2.240001 0
152
+ O O118 1 0.99312750 0.68113030 0.00345120 1 -1.070114 0 -0.185136 -0.157535 0 2.560134 0
153
+ O O119 1 0.00688133 0.31888387 0.99655106 1 -1.069699 0 -0.185094 -0.157485 0 2.560244 0
154
+ O O120 1 0.34697035 0.63060648 0.41200022 1 -1.133998 0 -0.284982 -0.45144 0 2.237699 0
155
+ O O121 1 0.65302271 0.36940064 0.58799400 1 -1.133949 0 -0.284993 -0.451506 0 2.237515 0
156
+ O O122 1 0.56691160 0.37905741 0.02432472 1 -1.081751 0 -0.180226 -0.158121 0 2.58034 0
157
+ O O123 1 0.43308281 0.62093399 0.97567710 1 -1.081854 0 -0.180245 -0.158137 0 2.580206 0
qmof_database/relaxed_structures/qmof-696e454.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C28(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.72027829
5
+ _cell_length_b 10.23118342
6
+ _cell_length_c 15.22394065
7
+ _cell_angle_alpha 73.39421578
8
+ _cell_angle_beta 80.72168416
9
+ _cell_angle_gamma 81.85556221
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C28(NO)4
12
+ _chemical_formula_sum 'Zn2 H36 C56 N8 O8'
13
+ _cell_volume 1131.44983278
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 0.21536679 0.47868980 0.98577641 1 0 1.121364 0 1.656102 0 0 0.928963 0 2.115845 0 0 0.98322 0 2.055387 0 0 0.706918 0.890364 0 2.157802 0
49
+ Zn Zn1 1 0.78463266 0.52131079 0.01422535 1 0 1.121352 0 1.656066 0 0 0.928964 0 2.115839 0 0 0.983213 0 2.055371 0 0 0.706918 0.890361 0 2.157792 0
50
+ H H2 1 0.21312231 0.53082822 0.53998694 1 0 0.084532 0 0.957304 0 0 0.095019 0 1.0203 0 0 0.096949 0 1.018084 0 0 0.12968 0.093591 0 1.021882 0
51
+ H H3 1 0.78688216 0.46917336 0.46001089 1 0 0.084532 0 0.95724 0 0 0.095 0 1.020263 0 0 0.096946 0 1.018029 0 0 0.129654 0.093572 0 1.021845 0
52
+ H H4 1 0.03193317 0.94532180 0.29347669 1 0 0.098514 0 0.96883 0 0 0.107883 0 1.033256 0 0 0.109809 0 1.033974 0 0 0.098147 0.106497 0 1.032878 0
53
+ H H5 1 0.96806511 0.05467776 0.70652603 1 0 0.098462 0 0.968833 0 0 0.107871 0 1.033213 0 0 0.109797 0 1.033932 0 0 0.098168 0.106485 0 1.032834 0
54
+ H H6 1 0.10348190 0.17563561 0.29541901 1 0 0.085261 0 0.953547 0 0 0.098161 0 1.010814 0 0 0.100291 0 1.010838 0 0 0.094598 0.096594 0 1.010903 0
55
+ H H7 1 0.89651611 0.82436495 0.70457894 1 0 0.085232 0 0.953634 0 0 0.098171 0 1.010857 0 0 0.1003 0 1.010884 0 0 0.094595 0.096623 0 1.010925 0
56
+ H H8 1 0.25846762 0.20119180 0.41821991 1 0 0.085031 0 0.965944 0 0 0.095522 0 1.027483 0 0 0.097252 0 1.028394 0 0 0.093813 0.09423 0 1.02712 0
57
+ H H9 1 0.74153199 0.79880671 0.58177896 1 0 0.085041 0 0.965926 0 0 0.095531 0 1.02747 0 0 0.097262 0 1.028381 0 0 0.093817 0.094239 0 1.02711 0
58
+ H H10 1 0.35251012 0.99802575 0.54324347 1 0 0.097725 0 0.971068 0 0 0.107071 0 1.035781 0 0 0.109878 0 1.034765 0 0 0.100071 0.105121 0 1.03648 0
59
+ H H11 1 0.64748923 0.00197481 0.45675502 1 0 0.097662 0 0.971041 0 0 0.107021 0 1.035754 0 0 0.109826 0 1.034743 0 0 0.10005 0.105071 0 1.036452 0
60
+ H H12 1 0.53726443 0.52420559 0.56240357 1 0 0.088577 0 0.984127 0 0 0.09634 0 1.054609 0 0 0.099171 0 1.053513 0 0 0.098978 0.094326 0 1.055391 0
61
+ H H13 1 0.46273744 0.47578576 0.43759846 1 0 0.088566 0 0.984118 0 0 0.09633 0 1.0546 0 0 0.099162 0 1.053501 0 0 0.098984 0.094316 0 1.055386 0
62
+ H H14 1 0.71493765 0.43969261 0.69334573 1 0 0.10817 0 0.949708 0 0 0.114471 0 1.016249 0 0 0.118066 0 1.01365 0 0 0.106276 0.111788 0 1.018306 0
63
+ H H15 1 0.28506022 0.56029978 0.30665843 1 0 0.108251 0 0.949628 0 0 0.11451 0 1.016201 0 0 0.118103 0 1.013607 0 0 0.106296 0.111828 0 1.018258 0
64
+ H H16 1 0.43045542 0.74823829 0.81805218 1 0 0.109857 0 0.981924 0 0 0.118498 0 1.044256 0 0 0.121614 0 1.042163 0 0 0.103882 0.116314 0 1.045634 0
65
+ H H17 1 0.56954733 0.25176637 0.18194455 1 0 0.109871 0 0.981973 0 0 0.118515 0 1.044288 0 0 0.121631 0 1.042194 0 0 0.103926 0.116331 0 1.045666 0
66
+ H H18 1 0.25254160 0.83385395 0.68680238 1 0 0.106129 0 0.948872 0 0 0.11936 0 1.005175 0 0 0.122483 0 1.004169 0 0 0.107197 0.117099 0 1.005986 0
67
+ H H19 1 0.74746778 0.16614965 0.31319199 1 0 0.106147 0 0.948832 0 0 0.11942 0 1.005087 0 0 0.122521 0 1.004109 0 0 0.107225 0.117156 0 1.005903 0
68
+ H H20 1 0.56086287 0.27800021 0.98272044 1 0 0.122283 0 0.954784 0 0 0.129176 0 1.019442 0 0 0.13243 0 1.014865 0 0 0.1444 0.12672 0 1.022844 0
69
+ H H21 1 0.43914199 0.72199934 0.01728235 1 0 0.122297 0 0.954819 0 0 0.12919 0 1.019452 0 0 0.13244 0 1.014883 0 0 0.144408 0.126737 0 1.022847 0
70
+ H H22 1 0.07164265 0.47912357 0.78723297 1 0 0.120387 0 0.962053 0 0 0.131328 0 1.018554 0 0 0.13453 0 1.016635 0 0 0.105936 0.129046 0 1.01988 0
71
+ H H23 1 0.92835920 0.52086882 0.21277215 1 0 0.120382 0 0.962087 0 0 0.131288 0 1.018627 0 0 0.13449 0 1.016709 0 0 0.10593 0.129006 0 1.01995 0
72
+ H H24 1 0.04277254 0.38129800 0.65751359 1 0 0.093572 0 0.983747 0 0 0.096681 0 1.057761 0 0 0.100684 0 1.05454 0 0 0.09632 0.093783 0 1.060144 0
73
+ H H25 1 0.95722142 0.61870465 0.34248891 1 0 0.093547 0 0.983771 0 0 0.09666 0 1.057776 0 0 0.100662 0 1.054557 0 0 0.096315 0.093762 0 1.060159 0
74
+ H H26 1 0.25782366 0.19956737 0.61918837 1 0 0.091014 0 0.95173 0 0 0.104215 0 1.007978 0 0 0.106905 0 1.007014 0 0 0.099498 0.102226 0 1.008839 0
75
+ H H27 1 0.74217545 0.80043525 0.38081040 1 0 0.091053 0 0.9518 0 0 0.104282 0 1.008019 0 0 0.106973 0 1.007052 0 0 0.099506 0.102293 0 1.008881 0
76
+ H H28 1 0.50974108 0.09902760 0.71149697 1 0 0.109123 0 0.965134 0 0 0.118574 0 1.027583 0 0 0.120819 0 1.028265 0 0 0.103855 0.117134 0 1.026834 0
77
+ H H29 1 0.49025190 0.90097197 0.28850491 1 0 0.10913 0 0.965166 0 0 0.118585 0 1.027603 0 0 0.120829 0 1.028288 0 0 0.103854 0.117143 0 1.026854 0
78
+ H H30 1 0.50756920 0.94516434 0.87285906 1 0 0.114795 0 0.941315 0 0 0.124783 0 1.002693 0 0 0.128335 0 1.000523 0 0 0.11047 0.12229 0 1.004223 0
79
+ H H31 1 0.49242491 0.05483624 0.12714054 1 0 0.11482 0 0.941312 0 0 0.12477 0 1.002751 0 0 0.128306 0 1.000597 0 0 0.110492 0.122277 0 1.00428 0
80
+ H H32 1 0.73906065 0.75240362 0.89294723 1 0 0.09378 0 1.032819 0 0 0.102913 0 1.095056 0 0 0.105683 0 1.0937 0 0 0.10198 0.100852 0 1.096017 0
81
+ H H33 1 0.26093636 0.24759386 0.10704878 1 0 0.093757 0 1.032841 0 0 0.102876 0 1.095092 0 0 0.105648 0 1.093736 0 0 0.10197 0.100817 0 1.096053 0
82
+ H H34 1 0.11469980 0.01798840 0.90552545 1 0 0.098999 0 0.949021 0 0 0.106973 0 1.011423 0 0 0.109949 0 1.010329 0 0 0.10441 0.104959 0 1.012129 0
83
+ H H35 1 0.88529554 0.98201216 0.09447077 1 0 0.098979 0 0.948906 0 0 0.106925 0 1.011345 0 0 0.109901 0 1.010251 0 0 0.104379 0.104913 0 1.012048 0
84
+ H H36 1 0.87967409 0.21735143 0.87956557 1 0 0.134792 0 0.964896 0 0 0.143249 0 1.02546 0 0 0.146434 0 1.024503 0 0 0.112408 0.140906 0 1.026413 0
85
+ H H37 1 0.12032289 0.78264710 0.12043353 1 0 0.134757 0 0.964928 0 0 0.143216 0 1.025496 0 0 0.146401 0 1.02454 0 0 0.112406 0.140852 0 1.026475 0
86
+ C C38 1 0.20743177 0.64016413 0.50643723 1 0 0.184636 0 3.692923 0 0 0.131696 0 3.96583 0 0 0.146819 0 3.975457 0 0 0.149168 0.121961 0 3.958805 0
87
+ C C39 1 0.79257703 0.35983436 0.49356082 1 0 0.184567 0 3.692826 0 0 0.131622 0 3.965746 0 0 0.146732 0 3.975371 0 0 0.149164 0.121887 0 3.95872 0
88
+ C C40 1 0.15164187 0.84248407 0.41784784 1 0 0.13339 0 3.838037 0 0 0.138072 0 4.085856 0 0 0.140284 0 4.108155 0 0 0.082091 0.136491 0 4.070814 0
89
+ C C41 1 0.84835867 0.15751857 0.58215473 1 0 0.133445 0 3.83797 0 0 0.137992 0 4.085921 0 0 0.140204 0 4.108221 0 0 0.082161 0.136412 0 4.070875 0
90
+ C C42 1 0.10012133 0.95706782 0.34770899 1 0 -0.139778 0 3.75503 0 0 -0.159606 0 4.007221 0 0 -0.161622 0 4.028073 0 0 -0.096207 -0.158158 0 3.993093 0
91
+ C C43 1 0.89987781 0.04293481 0.65229108 1 0 -0.1397 0 3.755096 0 0 -0.159531 0 4.007323 0 0 -0.161546 0 4.028176 0 0 -0.096241 -0.158083 0 3.9932 0
92
+ C C44 1 0.14059062 0.08470224 0.34947493 1 0 -0.089547 0 3.803614 0 0 -0.108117 0 4.065575 0 0 -0.111205 0 4.088804 0 0 -0.10738 -0.105856 0 4.04958 0
93
+ C C45 1 0.85940570 0.91530246 0.65052696 1 0 -0.089557 0 3.803627 0 0 -0.108161 0 4.065611 0 0 -0.111249 0 4.08884 0 0 -0.107374 -0.105916 0 4.049614 0
94
+ C C46 1 0.23001855 0.09940339 0.41922532 1 0 -0.06757 0 3.789459 0 0 -0.084149 0 4.046353 0 0 -0.085473 0 4.069386 0 0 -0.101102 -0.083111 0 4.030506 0
95
+ C C47 1 0.76997666 0.90059924 0.58077510 1 0 -0.067595 0 3.789318 0 0 -0.084178 0 4.046242 0 0 -0.085501 0 4.069273 0 0 -0.101128 -0.083144 0 4.030406 0
96
+ C C48 1 0.28312318 0.98668469 0.48941077 1 0 -0.161468 0 3.790293 0 0 -0.179081 0 4.046073 0 0 -0.182573 0 4.066222 0 0 -0.102688 -0.176641 0 4.032363 0
97
+ C C49 1 0.71688116 0.01331791 0.51058688 1 0 -0.16138 0 3.790498 0 0 -0.179037 0 4.046254 0 0 -0.182529 0 4.066403 0 0 -0.102658 -0.176596 0 4.032541 0
98
+ C C50 1 0.24326362 0.85890531 0.48723141 1 0 0.106708 0 3.771144 0 0 0.096971 0 4.010854 0 0 0.101152 0 4.033335 0 0 0.089728 0.094161 0 3.995695 0
99
+ C C51 1 0.75673708 0.14109526 0.51276827 1 0 0.106653 0 3.771532 0 0 0.097034 0 4.011122 0 0 0.101217 0 4.033603 0 0 0.089726 0.094224 0 3.995958 0
100
+ C C52 1 0.38355266 0.68363950 0.61684274 1 0 0.193836 0 3.788774 0 0 0.184665 0 4.038419 0 0 0.192459 0 4.059794 0 0 0.097346 0.179429 0 4.024009 0
101
+ C C53 1 0.61645737 0.31635897 0.38315257 1 0 0.193951 0 3.788903 0 0 0.184702 0 4.038631 0 0 0.192499 0 4.059998 0 0 0.097322 0.179468 0 4.024219 0
102
+ C C54 1 0.51441771 0.57335127 0.61848662 1 0 -0.157504 0 3.754728 0 0 -0.175906 0 4.008263 0 0 -0.181898 0 4.02994 0 0 -0.091263 -0.17208 0 3.993831 0
103
+ C C55 1 0.48558753 0.42664416 0.38151235 1 0 -0.157516 0 3.754731 0 0 -0.175905 0 4.008261 0 0 -0.181893 0 4.029936 0 0 -0.091284 -0.172083 0 3.993833 0
104
+ C C56 1 0.61406417 0.52616672 0.69174359 1 0 -0.044731 0 3.726265 0 0 -0.068418 0 3.971428 0 0 -0.06639 0 3.990769 0 0 -0.077652 -0.069728 0 3.958624 0
105
+ C C57 1 0.38593719 0.47382873 0.30825769 1 0 -0.044858 0 3.726234 0 0 -0.068448 0 3.971418 0 0 -0.066423 0 3.990763 0 0 -0.077659 -0.069758 0 3.958615 0
106
+ C C58 1 0.58379750 0.58872745 0.76436722 1 0 -0.078661 0 3.764462 0 0 -0.054028 0 3.994831 0 0 -0.063655 0 4.019178 0 0 -0.024145 -0.047875 0 3.978651 0
107
+ C C59 1 0.41621135 0.41127105 0.23563280 1 0 -0.078628 0 3.764395 0 0 -0.054158 0 3.994922 0 0 -0.063782 0 4.019262 0 0 -0.024207 -0.048007 0 3.978742 0
108
+ C C60 1 0.45586736 0.70120752 0.76099803 1 0 -0.053306 0 3.725765 0 0 -0.077761 0 3.974219 0 0 -0.076292 0 3.994164 0 0 -0.083484 -0.078502 0 3.960446 0
109
+ C C61 1 0.54413791 0.29878791 0.23900159 1 0 -0.053492 0 3.726116 0 0 -0.077917 0 3.974646 0 0 -0.076444 0 3.994579 0 0 -0.083598 -0.078657 0 3.96087 0
110
+ C C62 1 0.35548455 0.74890332 0.68788159 1 0 -0.148721 0 3.726178 0 0 -0.167214 0 3.97725 0 0 -0.172217 0 3.996557 0 0 -0.088838 -0.164022 0 3.964147 0
111
+ C C63 1 0.64452416 0.25109621 0.31211758 1 0 -0.148683 0 3.726295 0 0 -0.167188 0 3.977348 0 0 -0.172174 0 3.996658 0 0 -0.088844 -0.163996 0 3.964245 0
112
+ C C64 1 0.68276384 0.52970706 0.84605038 1 0 0.624524 0 3.941761 0 0 0.572573 0 4.235079 0 0 0.606699 0 4.228361 0 0 0.198735 0.549323 0 4.23885 0
113
+ C C65 1 0.31722604 0.47029662 0.15395228 1 0 0.624633 0 3.941822 0 0 0.572739 0 4.235102 0 0 0.606878 0 4.228373 0 0 0.198785 0.54949 0 4.238877 0
114
+ C C66 1 0.48998974 0.28211066 0.92567808 1 0 0.239691 0 3.601746 0 0 0.174014 0 3.873554 0 0 0.193166 0 3.882513 0 0 0.171552 0.161403 0 3.867111 0
115
+ C C67 1 0.51001227 0.71788990 0.07432148 1 0 0.239644 0 3.601912 0 0 0.173984 0 3.873724 0 0 0.193133 0 3.882685 0 0 0.171511 0.161373 0 3.867282 0
116
+ C C68 1 0.30073994 0.33756190 0.82496021 1 0 0.146659 0 3.825082 0 0 0.145308 0 4.067331 0 0 0.148223 0 4.092578 0 0 0.086768 0.143226 0 4.050134 0
117
+ C C69 1 0.69925963 0.66243766 0.17504173 1 0 0.146716 0 3.824977 0 0 0.14536 0 4.067231 0 0 0.148275 0 4.092481 0 0 0.0868 0.143276 0 4.050035 0
118
+ C C70 1 0.16612840 0.39749745 0.77090615 1 0 -0.117796 0 3.723859 0 0 -0.137574 0 3.971029 0 0 -0.139661 0 3.991099 0 0 -0.089251 -0.135822 0 3.957076 0
119
+ C C71 1 0.83387045 0.60249802 0.22909929 1 0 -0.117884 0 3.723669 0 0 -0.137621 0 3.970837 0 0 -0.139708 0 3.990908 0 0 -0.089254 -0.135864 0 3.956879 0
120
+ C C72 1 0.15232341 0.34386588 0.69823313 1 0 -0.080785 0 3.778038 0 0 -0.097822 0 4.03812 0 0 -0.101115 0 4.060245 0 0 -0.099327 -0.095534 0 4.022965 0
121
+ C C73 1 0.84767609 0.65613471 0.30177059 1 0 -0.080672 0 3.777732 0 0 -0.097713 0 4.037807 0 0 -0.101007 0 4.059935 0 0 -0.099282 -0.095425 0 4.022652 0
122
+ C C74 1 0.27407606 0.23746752 0.67713521 1 0 -0.071859 0 3.78193 0 0 -0.086392 0 4.035364 0 0 -0.08818 0 4.057736 0 0 -0.097097 -0.084984 0 4.020034 0
123
+ C C75 1 0.72591170 0.76253207 0.32286779 1 0 -0.07196 0 3.782087 0 0 -0.08652 0 4.035522 0 0 -0.088308 0 4.057894 0 0 -0.097132 -0.085111 0 4.020192 0
124
+ C C76 1 0.41314260 0.17942957 0.72863568 1 0 -0.154368 0 3.767389 0 0 -0.17389 0 4.020284 0 0 -0.177042 0 4.041087 0 0 -0.098843 -0.17175 0 4.005881 0
125
+ C C77 1 0.58685295 0.82056999 0.27136400 1 0 -0.15428 0 3.767572 0 0 -0.17379 0 4.02047 0 0 -0.17694 0 4.04127 0 0 -0.098751 -0.171646 0 4.006063 0
126
+ C C78 1 0.42209480 0.23072719 0.80331820 1 0 0.105447 0 3.76553 0 0 0.096335 0 4.007253 0 0 0.099876 0 4.029396 0 0 0.093887 0.093939 0 3.992387 0
127
+ C C79 1 0.57789834 0.76927136 0.19668452 1 0 0.105424 0 3.765415 0 0 0.096289 0 4.007184 0 0 0.099831 0 4.029325 0 0 0.093813 0.093894 0 3.992319 0
128
+ C C80 1 0.68044640 0.09096471 0.87778973 1 0 0.20153 0 3.754498 0 0 0.194859 0 4.001127 0 0 0.20219 0 4.021686 0 0 0.103896 0.190002 0 3.987135 0
129
+ C C81 1 0.31955513 0.90903996 0.12221039 1 0 0.201545 0 3.75453 0 0 0.194928 0 4.001083 0 0 0.202281 0 4.02161 0 0 0.103937 0.190072 0 3.987089 0
130
+ C C82 1 0.64093827 0.96131965 0.87941722 1 0 -0.147484 0 3.731598 0 0 -0.16975 0 3.988426 0 0 -0.174551 0 4.008019 0 0 -0.087694 -0.1665 0 3.974981 0
131
+ C C83 1 0.35906043 0.03868604 0.12058033 1 0 -0.147504 0 3.731713 0 0 -0.169753 0 3.988529 0 0 -0.174548 0 4.008114 0 0 -0.087752 -0.1665 0 3.975083 0
132
+ C C84 1 0.77196075 0.85236013 0.89221289 1 0 -0.064227 0 3.772027 0 0 -0.088813 0 4.019891 0 0 -0.088278 0 4.041645 0 0 -0.090122 -0.088905 0 4.00503 0
133
+ C C85 1 0.22804111 0.14764146 0.10778583 1 0 -0.064165 0 3.772052 0 0 -0.088705 0 4.019938 0 0 -0.08816 0 4.041682 0 0 -0.090097 -0.088799 0 4.005076 0
134
+ C C86 1 0.94147806 0.87049558 0.90510925 1 0 -0.087641 0 3.764918 0 0 -0.063646 0 3.994354 0 0 -0.073687 0 4.018739 0 0 -0.022173 -0.057075 0 3.977863 0
135
+ C C87 1 0.05852378 0.12950600 0.09488882 1 0 -0.087654 0 3.764872 0 0 -0.063805 0 3.994488 0 0 -0.073859 0 4.018876 0 0 -0.022171 -0.05723 0 3.977997 0
136
+ C C88 1 0.98114762 0.00306297 0.89865061 1 0 -0.045268 0 3.729706 0 0 -0.065485 0 3.976189 0 0 -0.064122 0 3.996159 0 0 -0.073636 -0.066221 0 3.962494 0
137
+ C C89 1 0.01885575 0.99693656 0.10134641 1 0 -0.045187 0 3.729465 0 0 -0.065323 0 3.975972 0 0 -0.063953 0 3.995942 0 0 -0.073562 -0.066059 0 3.96227 0
138
+ C C90 1 0.85136996 0.11388450 0.88485523 1 0 -0.13794 0 3.68079 0 0 -0.161339 0 3.933699 0 0 -0.165927 0 3.952935 0 0 -0.08311 -0.158307 0 3.92083 0
139
+ C C91 1 0.14863593 0.88611604 0.11514202 1 0 -0.137962 0 3.68084 0 0 -0.161387 0 3.933736 0 0 -0.165984 0 3.952967 0 0 -0.083153 -0.15834 0 3.920881 0
140
+ C C92 1 0.07722690 0.75137365 0.92933170 1 0 0.658639 0 3.857712 0 0 0.607991 0 4.143773 0 0 0.643165 0 4.136235 0 0 0.216285 0.58396 0 4.148286 0
141
+ C C93 1 0.92277541 0.24862488 0.07066955 1 0 0.658628 0 3.857673 0 0 0.608046 0 4.143728 0 0 0.643228 0 4.136181 0 0 0.216278 0.584012 0 4.148243 0
142
+ N N94 1 0.13003358 0.70453375 0.43271369 1 0 -0.388732 0 2.976393 0 0 -0.358221 0 3.246838 0 0 -0.371064 0 3.258607 0 0 -0.335039 -0.349289 0 3.238554 0
143
+ N N95 1 0.86997103 0.29546680 0.56728499 1 0 -0.388715 0 2.976449 0 0 -0.358163 0 3.246916 0 0 -0.371004 0 3.258691 0 0 -0.335091 -0.349233 0 3.238631 0
144
+ N N96 1 0.27946235 0.72653610 0.54301919 1 0 -0.166372 0 3.538116 0 0 -0.083292 0 3.755101 0 0 -0.100685 0 3.778042 0 0 -0.231575 -0.071581 0 3.739279 0
145
+ N N97 1 0.72054533 0.27346033 0.45697739 1 0 -0.166376 0 3.538425 0 0 -0.083257 0 3.755319 0 0 -0.100657 0 3.778279 0 0 -0.231494 -0.071546 0 3.739495 0
146
+ N N98 1 0.34596171 0.36576197 0.90251827 1 0 -0.461223 0 3.240465 0 0 -0.382817 0 3.539935 0 0 -0.408137 0 3.552086 0 0 -0.35368 -0.365348 0 3.531172 0
147
+ N N99 1 0.65403414 0.63423554 0.09748309 1 0 -0.461208 0 3.24046 0 0 -0.382788 0 3.539908 0 0 -0.408112 0 3.552069 0 0 -0.3537 -0.365317 0 3.531144 0
148
+ N N100 1 0.54116419 0.19932063 0.86833967 1 0 -0.141563 0 3.526276 0 0 -0.058141 0 3.742363 0 0 -0.075014 0 3.76434 0 0 -0.217786 -0.046996 0 3.727393 0
149
+ N N101 1 0.45883159 0.80067687 0.13165908 1 0 -0.141625 0 3.52618 0 0 -0.058224 0 3.742276 0 0 -0.075102 0 3.764242 0 0 -0.217777 -0.04708 0 3.727311 0
150
+ O O102 1 0.62844760 0.57817993 0.91756418 1 0 -0.668272 0 2.104364 0 0 -0.584671 0 2.380784 0 0 -0.615848 0 2.365874 0 0 -0.329879 -0.562909 0 2.390284 0
151
+ O O103 1 0.37154778 0.42182169 0.08243774 1 0 -0.668402 0 2.104627 0 0 -0.584701 0 2.380907 0 0 -0.615933 0 2.366041 0 0 -0.329872 -0.562935 0 2.390405 0
152
+ O O104 1 0.80711781 0.43790543 0.84483436 1 0 -0.600417 0 1.995329 0 0 -0.55589 0 2.232452 0 0 -0.578283 0 2.224194 0 0 -0.306367 -0.540223 0 2.23748 0
153
+ O O105 1 0.19288282 0.56209617 0.15516709 1 0 -0.600389 0 1.995466 0 0 -0.555897 0 2.232614 0 0 -0.578274 0 2.224319 0 0 -0.306359 -0.540234 0 2.237652 0
154
+ O O106 1 0.23203971 0.76761966 0.93320438 1 0 -0.581157 0 1.967861 0 0 -0.536101 0 2.203672 0 0 -0.558514 0 2.192902 0 0 -0.292321 -0.52059 0 2.210799 0
155
+ O O107 1 0.76795952 0.23238193 0.06679457 1 0 -0.581168 0 1.967807 0 0 -0.536117 0 2.203602 0 0 -0.558532 0 2.192825 0 0 -0.292321 -0.520605 0 2.21073 0
156
+ O O108 1 0.02521945 0.62710135 0.94768552 1 0 -0.702532 0 2.109894 0 0 -0.603528 0 2.404205 0 0 -0.637085 0 2.382501 0 0 -0.327622 -0.579719 0 2.418342 0
157
+ O O109 1 0.97477733 0.37289923 0.05231516 1 0 -0.702523 0 2.109889 0 0 -0.603543 0 2.404187 0 0 -0.63709 0 2.382456 0 0 -0.327637 -0.579735 0 2.41833 0
qmof_database/relaxed_structures/qmof-6a62f82.cif ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H12C15N7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 23.57534990
5
+ _cell_length_b 23.59065042
6
+ _cell_length_c 23.62360866
7
+ _cell_angle_alpha 89.92320162
8
+ _cell_angle_beta 90.05039916
9
+ _cell_angle_gamma 90.01038198
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H12C15N7
12
+ _chemical_formula_sum 'Cu12 H48 C60 N28'
13
+ _cell_volume 13138.43801714
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.18165060 0.87332432 0.07377729 1 0.54154 0 0.47893 0.203213 0 2.101099 0
35
+ Cu Cu1 1 0.06632850 0.82320933 0.12778229 1 0.538517 0 0.480476 0.201456 0 2.118096 0
36
+ Cu Cu2 1 0.12680766 0.92664387 0.18408006 1 0.53815 0 0.483479 0.199014 0 2.143475 0
37
+ Cu Cu3 1 0.67736878 0.12796447 0.43289764 1 0.537044 0 0.483048 0.198833 0 2.143388 0
38
+ Cu Cu4 1 0.57089236 0.18477019 0.37803422 1 0.540493 0 0.481689 0.200822 0 2.124014 0
39
+ Cu Cu5 1 0.62772300 0.07467479 0.32044759 1 0.539158 0 0.479048 0.202996 0 2.102959 0
40
+ Cu Cu6 1 0.31959973 0.37282659 0.93079560 1 0.537138 0 0.482291 0.198272 0 2.140272 0
41
+ Cu Cu7 1 0.42720311 0.31722736 0.87746931 1 0.540553 0 0.481971 0.201112 0 2.124324 0
42
+ Cu Cu8 1 0.37123440 0.42842073 0.82036753 1 0.541445 0 0.479145 0.20277 0 2.103949 0
43
+ Cu Cu9 1 0.81880130 0.62630265 0.57161445 1 0.542748 0 0.478954 0.203227 0 2.101389 0
44
+ Cu Cu10 1 0.93248109 0.67815505 0.62685508 1 0.541001 0 0.481353 0.201231 0 2.123992 0
45
+ Cu Cu11 1 0.87900611 0.56814346 0.67708321 1 0.536412 0 0.482362 0.199111 0 2.13789 0
46
+ H H12 1 0.19486176 0.79130715 0.96776298 1 0.084139 0 0.117218 0.109012 0 0.995563 0
47
+ H H13 1 0.03531714 0.73171372 0.03633321 1 0.055119 0 0.117997 0.111647 0 0.989885 0
48
+ H H14 1 0.22132393 0.01457852 0.21850621 1 0.086117 0 0.118639 0.112264 0 0.988169 0
49
+ H H15 1 0.28972355 0.95499745 0.05921499 1 0.113142 0 0.11727 0.108938 0 0.995369 0
50
+ H H16 1 0.95944855 0.80792348 0.21117437 1 0.087145 0 0.11725 0.109721 0 0.995027 0
51
+ H H17 1 0.03492890 0.96248227 0.27536988 1 0.103264 0 0.118468 0.111585 0 0.989328 0
52
+ H H18 1 0.71208445 0.22199104 0.52253554 1 0.098113 0 0.118368 0.111933 0 0.988548 0
53
+ H H19 1 0.55261094 0.29036272 0.46198182 1 0.088256 0 0.117469 0.109771 0 0.994898 0
54
+ H H20 1 0.71150386 0.96851463 0.30559062 1 0.099036 0 0.117074 0.109179 0 0.99598 0
55
+ H H21 1 0.76367868 0.03220031 0.46947221 1 0.084139 0 0.11858 0.111874 0 0.988643 0
56
+ H H22 1 0.47506004 0.21134734 0.28951032 1 0.056384 0 0.118064 0.111416 0 0.990447 0
57
+ H H23 1 0.54820469 0.06197092 0.21223713 1 0.1009 0 0.116979 0.108804 0 0.996634 0
58
+ H H24 1 0.28438738 0.27797618 0.01961572 1 0.093294 0 0.118366 0.112076 0 0.989849 0
59
+ H H25 1 0.44569870 0.21174910 0.96202612 1 0.078742 0 0.116941 0.108727 0 0.995038 0
60
+ H H26 1 0.28876765 0.53581348 0.80648740 1 0.076655 0 0.117388 0.109492 0 0.995944 0
61
+ H H27 1 0.23266180 0.46783986 0.96741428 1 0.095705 0 0.118503 0.111887 0 0.990031 0
62
+ H H28 1 0.52293882 0.29091484 0.78916283 1 0.086848 0 0.118272 0.112003 0 0.98998 0
63
+ H H29 1 0.45138090 0.44184192 0.71290992 1 0.085287 0 0.117052 0.109821 0 0.996781 0
64
+ H H30 1 0.80468429 0.70897266 0.46574475 1 0.082457 0 0.117279 0.109603 0 0.996066 0
65
+ H H31 1 0.96167236 0.77198743 0.53720058 1 0.100085 0 0.118375 0.111617 0 0.989635 0
66
+ H H32 1 0.78697308 0.47734217 0.71089485 1 0.102316 0 0.118465 0.11224 0 0.989864 0
67
+ H H33 1 0.70814206 0.54795449 0.56091497 1 0.080495 0 0.11672 0.108572 0 0.996468 0
68
+ H H34 1 0.03535026 0.69806204 0.71430491 1 0.087653 0 0.117264 0.109185 0 0.994225 0
69
+ H H35 1 0.97464041 0.53236256 0.76540015 1 0.106967 0 0.118692 0.111868 0 0.988755 0
70
+ H H36 1 0.19407476 0.68234858 0.92266163 1 0.082471 0 0.109856 0.087716 0 1.003557 0
71
+ H H37 1 0.06322854 0.69121947 0.92488797 1 0.053778 0 0.099483 0.107702 0 1.009805 0
72
+ H H38 1 0.55344444 0.33501476 0.57186546 1 0.081023 0 0.109735 0.08758 0 1.003711 0
73
+ H H39 1 0.68419424 0.33419693 0.56148458 1 0.051292 0 0.09952 0.107852 0 1.010754 0
74
+ H H40 1 0.44410209 0.16788959 0.07181171 1 0.078527 0 0.10998 0.088144 0 1.003742 0
75
+ H H41 1 0.31346904 0.16638615 0.06000262 1 0.066315 0 0.099535 0.10809 0 1.010185 0
76
+ H H42 1 0.80382791 0.81969589 0.42123510 1 0.09879 0 0.109966 0.088343 0 1.003368 0
77
+ H H43 1 0.93468244 0.81189521 0.42516757 1 0.047562 0 0.099838 0.107877 0 1.008749 0
78
+ H H44 1 0.33353776 0.06499594 0.05954583 1 0.09893 0 0.109957 0.087919 0 1.004144 0
79
+ H H45 1 0.33284399 0.05553766 0.19012141 1 0.082885 0 0.099447 0.107564 0 1.011121 0
80
+ H H46 1 0.66494493 0.43629369 0.55866405 1 0.08395 0 0.109447 0.087065 0 1.003677 0
81
+ H H47 1 0.67012504 0.44313387 0.68924510 1 0.060147 0 0.09965 0.108327 0 1.008917 0
82
+ H H48 1 0.81847566 0.92174534 0.31010984 1 0.057566 0 0.109976 0.088036 0 1.004212 0
83
+ H H49 1 0.80571211 0.92168127 0.44040771 1 0.043326 0 0.099458 0.107923 0 1.010365 0
84
+ H H50 1 0.18231409 0.58308152 0.80979158 1 0.09714 0 0.109774 0.087752 0 1.004824 0
85
+ H H51 1 0.19167938 0.57926135 0.94032268 1 0.051691 0 0.099859 0.108141 0 1.008701 0
86
+ H H52 1 0.91653458 0.80763592 0.32229014 1 0.104959 0 0.109445 0.087456 0 1.003821 0
87
+ H H53 1 0.92077056 0.93835573 0.31340041 1 0.073268 0 0.099699 0.107862 0 1.009748 0
88
+ H H54 1 0.56505143 0.44724004 0.67169349 1 0.079393 0 0.109725 0.08796 0 1.00277 0
89
+ H H55 1 0.55899328 0.31633654 0.67418482 1 0.053278 0 0.099608 0.108065 0 1.009688 0
90
+ H H56 1 0.08136741 0.69460154 0.82277089 1 0.076472 0 0.110316 0.088983 0 1.003467 0
91
+ H H57 1 0.08217040 0.56410151 0.81039795 1 0.064587 0 0.09932 0.106845 0 1.011323 0
92
+ H H58 1 0.43553154 0.05529611 0.17108346 1 0.074067 0 0.109714 0.087911 0 1.003005 0
93
+ H H59 1 0.43855693 0.18627676 0.17451861 1 0.059521 0 0.099894 0.108227 0 1.008541 0
94
+ C C60 1 0.15716260 0.78241183 0.99259461 1 0.423557 0 -0.000295 -0.067213 0 3.950654 0
95
+ C C61 1 0.11311771 0.74353122 0.98214197 1 -0.007357 0 -0.042394 0.029011 0 4.13799 0
96
+ C C62 1 0.07521338 0.75275123 0.02710091 1 0.454826 0 1.3e-05 -0.066752 0 3.95825 0
97
+ C C63 1 0.23055005 0.99351740 0.17872385 1 0.394566 0 -0.000271 -0.066164 0 3.955084 0
98
+ C C64 1 0.27555902 0.00266501 0.14078951 1 0.020167 0 -0.042054 0.027123 0 4.140078 0
99
+ C C65 1 0.26491074 0.96388361 0.09684139 1 0.380341 0 0.000196 -0.065535 0 3.95129 0
100
+ C C66 1 0.98594179 0.84419575 0.22119665 1 0.413516 0 -0.000458 -0.068316 0 3.953275 0
101
+ C C67 1 0.97724135 0.88754920 0.26112848 1 0.023597 0 -0.042509 0.027485 0 4.140842 0
102
+ C C68 1 0.02396540 0.92372428 0.25318760 1 0.375771 0 0.000645 -0.064919 0 3.9565 0
103
+ C C69 1 0.67224604 0.23111028 0.50132987 1 0.405241 0 0.001 -0.06575 0 3.957696 0
104
+ C C70 1 0.63432449 0.27625607 0.50996612 1 0.020993 0 -0.042188 0.029722 0 4.141811 0
105
+ C C71 1 0.59026129 0.26552656 0.47121941 1 0.390394 0 -0.000306 -0.067627 0 3.952947 0
106
+ C C72 1 0.71869944 0.99221974 0.34428541 1 0.354 0 -0.000372 -0.066783 0 3.952672 0
107
+ C C73 1 0.75528177 0.98017514 0.38986383 1 0.051773 0 -0.042163 0.027816 0 4.143353 0
108
+ C C74 1 0.74459001 0.02424090 0.42840335 1 0.402226 0 0.000389 -0.064867 0 3.955936 0
109
+ C C75 1 0.49955244 0.17413380 0.27805329 1 0.439371 0 3.2e-05 -0.066692 0 3.959427 0
110
+ C C76 1 0.49349351 0.13812282 0.23108558 1 0.035952 0 -0.042324 0.027836 0 4.140607 0
111
+ C C77 1 0.53614561 0.09720824 0.23916536 1 0.376171 0 -0.001272 -0.06814 0 3.956685 0
112
+ C C78 1 0.32464887 0.26935546 0.99911382 1 0.420295 0 0.000512 -0.066277 0 3.959429 0
113
+ C C79 1 0.36308672 0.22479308 0.00866326 1 -0.001519 0 -0.042129 0.028576 0 4.140931 0
114
+ C C80 1 0.40753207 0.23604201 0.97051760 1 0.383534 0 0.000139 -0.066074 0 3.94944 0
115
+ C C81 1 0.28058898 0.51108687 0.84439134 1 0.393602 0 -0.000353 -0.066812 0 3.953911 0
116
+ C C82 1 0.24321486 0.52213670 0.88947743 1 0.042839 0 -0.042631 0.027153 0 4.14317 0
117
+ C C83 1 0.25267422 0.47683119 0.92701885 1 0.381839 0 7e-06 -0.066618 0 3.959386 0
118
+ C C84 1 0.49882664 0.32849594 0.77795345 1 0.417083 0 -0.000376 -0.068012 0 3.959649 0
119
+ C C85 1 0.50529102 0.36490986 0.73126727 1 0.004484 0 -0.042526 0.030279 0 4.13835 0
120
+ C C86 1 0.46308741 0.40620209 0.73958588 1 0.386499 0 -0.00102 -0.070397 0 3.9566 0
121
+ C C87 1 0.84174736 0.71863240 0.49125964 1 0.386715 0 -0.00057 -0.068753 0 3.954223 0
122
+ C C88 1 0.88498180 0.75861293 0.48167513 1 0.033332 0 -0.042073 0.028551 0 4.140404 0
123
+ C C89 1 0.92245298 0.75003824 0.52720719 1 0.391919 0 0.000351 -0.065667 0 3.958625 0
124
+ C C90 1 0.77528112 0.50099927 0.67320669 1 0.406433 0 -0.000135 -0.067536 0 3.95864 0
125
+ C C91 1 0.72715146 0.49533135 0.63851888 1 -0.020016 0 -0.04202 0.029302 0 4.137303 0
126
+ C C92 1 0.73556464 0.53625970 0.59596491 1 0.424179 0 -0.0 -0.066684 0 3.954463 0
127
+ C C93 1 0.01250728 0.65866596 0.72105426 1 0.407003 0 0.000512 -0.065196 0 3.94905 0
128
+ C C94 1 0.02464197 0.61354324 0.75819719 1 0.014398 0 -0.042457 0.027597 0 4.141226 0
129
+ C C95 1 0.98195871 0.57362771 0.74638318 1 0.373513 0 0.001423 -0.06388 0 3.956233 0
130
+ C C96 1 0.15000740 0.67771255 0.90907028 1 0.281428 0 -0.000936 -0.036115 0 4.038145 0
131
+ C C97 1 0.10653581 0.70291162 0.93665389 1 0.012507 0 -0.11632 -0.201346 0 4.094981 0
132
+ C C98 1 0.59741294 0.34905168 0.57598764 1 0.25927 0 -0.000349 -0.03452 0 4.038328 0
133
+ C C99 1 0.64089031 0.32197667 0.55027990 1 0.037522 0 -0.11678 -0.202958 0 4.097437 0
134
+ C C100 1 0.40041111 0.15296563 0.07567087 1 0.258512 0 -0.000319 -0.035125 0 4.041207 0
135
+ C C101 1 0.35671394 0.17915575 0.04925933 1 0.062055 0 -0.118029 -0.204249 0 4.097898 0
136
+ C C102 1 0.84807164 0.82466420 0.40839836 1 0.279441 0 -0.00089 -0.037067 0 4.037087 0
137
+ C C103 1 0.89141397 0.79960594 0.43642445 1 0.010253 0 -0.115492 -0.198478 0 4.092897 0
138
+ C C104 1 0.34744415 0.06976862 0.10342369 1 0.313434 0 -0.000133 -0.035832 0 4.038257 0
139
+ C C105 1 0.32081312 0.04374814 0.14700855 1 -0.061243 0 -0.116403 -0.199683 0 4.094434 0
140
+ C C106 1 0.65212813 0.43110439 0.60281186 1 0.263936 0 0.000179 -0.03386 0 4.03811 0
141
+ C C107 1 0.68097257 0.45540163 0.64593600 1 0.021794 0 -0.115706 -0.200995 0 4.091327 0
142
+ C C108 1 0.82186022 0.90733113 0.35394468 1 0.318745 0 -0.000598 -0.035393 0 4.038643 0
143
+ C C109 1 0.79541715 0.93424652 0.39703833 1 0.009786 0 -0.117595 -0.203086 0 4.097127 0
144
+ C C110 1 0.17772666 0.59619529 0.85389132 1 0.280076 0 -0.00014 -0.03608 0 4.03907 0
145
+ C C111 1 0.20312301 0.56803440 0.89691298 1 0.012881 0 -0.116657 -0.200113 0 4.094217 0
146
+ C C112 1 0.90350727 0.85182977 0.32692058 1 0.287005 0 -0.000339 -0.035427 0 4.04095 0
147
+ C C113 1 0.93178102 0.89490383 0.30170795 1 -0.029626 0 -0.11708 -0.201858 0 4.09576 0
148
+ C C114 1 0.57048842 0.40330011 0.65819587 1 0.285531 0 -0.000121 -0.034968 0 4.039426 0
149
+ C C115 1 0.54624380 0.35932152 0.68588993 1 0.037676 0 -0.116312 -0.201989 0 4.093031 0
150
+ C C116 1 0.09569248 0.65072154 0.82650388 1 0.261606 0 -0.001037 -0.036895 0 4.036125 0
151
+ C C117 1 0.06956146 0.60736411 0.79955418 1 0.032882 0 -0.11734 -0.20215 0 4.099093 0
152
+ C C118 1 0.42896589 0.09921046 0.15785020 1 0.25624 0 -0.000594 -0.037186 0 4.03818 0
153
+ C C119 1 0.45231432 0.14346270 0.18579398 1 0.018271 0 -0.114869 -0.198108 0 4.090706 0
154
+ N N120 1 0.60448481 0.39669752 0.61027345 1 -1.276584 0 -0.263125 0.01551 0 3.851383 0
155
+ N N121 1 0.14303297 0.64357224 0.86133431 1 -1.253116 0 -0.262084 0.018628 0 3.852595 0
156
+ N N122 1 0.85580308 0.85939394 0.36107224 1 -1.268206 0 -0.261891 0.017866 0 3.853185 0
157
+ N N123 1 0.39429611 0.10532605 0.11024100 1 -1.274614 0 -0.262566 0.017586 0 3.852853 0
158
+ N N124 1 0.09541160 0.79342117 0.06176032 1 -0.788189 0 -0.339351 -0.141473 0 3.786354 0
159
+ N N125 1 0.14615813 0.81215350 0.04016935 1 -0.773629 0 -0.33751 -0.140424 0 3.77207 0
160
+ N N126 1 0.21708995 0.93430994 0.10785193 1 -0.765207 0 -0.337775 -0.141833 0 3.769768 0
161
+ N N127 1 0.19564267 0.95303368 0.15851542 1 -0.771911 0 -0.341808 -0.140733 0 3.791353 0
162
+ N N128 1 0.05794256 0.90313727 0.21222983 1 -0.790012 0 -0.342544 -0.14152 0 3.791785 0
163
+ N N129 1 0.03424468 0.85397243 0.19206849 1 -0.758324 0 -0.338874 -0.140352 0 3.77057 0
164
+ N N130 1 0.60126290 0.21753439 0.44213062 1 -0.768296 0 -0.339811 -0.141571 0 3.774051 0
165
+ N N131 1 0.65196260 0.19605673 0.46111815 1 -0.779626 0 -0.342224 -0.140805 0 3.791397 0
166
+ N N132 1 0.70530702 0.05991411 0.40708095 1 -0.769458 0 -0.342336 -0.142012 0 3.790935 0
167
+ N N133 1 0.68891665 0.03990682 0.35500224 1 -0.769769 0 -0.3379 -0.141424 0 3.771055 0
168
+ N N134 1 0.56508490 0.10814697 0.28731378 1 -0.763486 0 -0.336766 -0.139988 0 3.771333 0
169
+ N N135 1 0.54204285 0.15571454 0.31160642 1 -0.776964 0 -0.339733 -0.139565 0 3.785289 0
170
+ N N136 1 0.39624361 0.28377035 0.94094606 1 -0.769025 0 -0.339996 -0.142185 0 3.773035 0
171
+ N N137 1 0.34496557 0.30456455 0.95898241 1 -0.784204 0 -0.342307 -0.14058 0 3.789268 0
172
+ N N138 1 0.29204810 0.44141119 0.90560619 1 -0.787943 0 -0.340932 -0.13976 0 3.787612 0
173
+ N N139 1 0.30970232 0.46281339 0.85447486 1 -0.769598 0 -0.337672 -0.141022 0 3.771272 0
174
+ N N140 1 0.43401045 0.39507529 0.78759817 1 -0.765258 0 -0.336881 -0.139699 0 3.77183 0
175
+ N N141 1 0.45652579 0.34701000 0.81156753 1 -0.777389 0 -0.339697 -0.139334 0 3.786437 0
176
+ N N142 1 0.90272821 0.70869149 0.56138934 1 -0.779848 0 -0.339983 -0.141025 0 3.786791 0
177
+ N N143 1 0.85278028 0.68885769 0.53890447 1 -0.771111 0 -0.336714 -0.139548 0 3.769976 0
178
+ N N144 1 0.78499354 0.56385878 0.60476386 1 -0.773585 0 -0.337611 -0.141976 0 3.771601 0
179
+ N N145 1 0.80977034 0.54163151 0.65250873 1 -0.767943 0 -0.340709 -0.139234 0 3.787793 0
180
+ N N146 1 0.94693868 0.59372245 0.70595197 1 -0.772366 0 -0.342027 -0.142001 0 3.78694 0
181
+ N N147 1 0.96603670 0.64635269 0.68995185 1 -0.772953 0 -0.340274 -0.142468 0 3.773276 0
qmof_database/relaxed_structures/qmof-807e547.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ThH22C22(NO5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.61998102
5
+ _cell_length_b 9.61999686
6
+ _cell_length_c 13.47381598
7
+ _cell_angle_alpha 80.23887238
8
+ _cell_angle_beta 80.23868352
9
+ _cell_angle_gamma 74.54584298
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ThH22C22(NO5)2
12
+ _chemical_formula_sum 'Th2 H44 C44 N4 O20'
13
+ _cell_volume 1174.24492232
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
+ Th Th0 1 0.87463885 0.12536085 0.75000091 1 0 2.36586 0 2.611439 0 0 2.24194 0 3.177568 0 0 2.355433 0 3.094425 0 0 1.603026 2.158525 0 3.236365 0
49
+ Th Th1 1 0.12536054 0.87463895 0.24999894 1 0 2.365885 0 2.611383 0 0 2.24198 0 3.177497 0 0 2.355467 0 3.09436 0 0 1.603043 2.158563 0 3.236297 0
50
+ H H2 1 0.30741339 0.77045894 0.89431295 1 0 0.107186 0 0.941847 0 0 0.116452 0 1.003708 0 0 0.120058 0 1.001165 0 0 0.109859 0.113654 0 1.005795 0
51
+ H H3 1 0.22954448 0.69258559 0.60569425 1 0 0.107248 0 0.941875 0 0 0.116464 0 1.003782 0 0 0.120137 0 1.001155 0 0 0.109862 0.113667 0 1.005869 0
52
+ H H4 1 0.69258600 0.22954086 0.10568689 1 0 0.107179 0 0.941846 0 0 0.116443 0 1.00371 0 0 0.120048 0 1.001167 0 0 0.109861 0.113645 0 1.005797 0
53
+ H H5 1 0.77045596 0.30741421 0.39430547 1 0 0.107315 0 0.941944 0 0 0.116519 0 1.003845 0 0 0.120193 0 1.001217 0 0 0.109889 0.113725 0 1.005925 0
54
+ H H6 1 0.51712144 0.54977848 0.89693038 1 0 0.100203 0 0.948259 0 0 0.112381 0 1.00496 0 0 0.115841 0 1.003084 0 0 0.107344 0.109643 0 1.006825 0
55
+ H H7 1 0.45022083 0.48287602 0.60307927 1 0 0.100259 0 0.948145 0 0 0.112405 0 1.004885 0 0 0.115866 0 1.003006 0 0 0.107337 0.109668 0 1.006752 0
56
+ H H8 1 0.48287901 0.45022132 0.10306934 1 0 0.100244 0 0.948197 0 0 0.112421 0 1.004899 0 0 0.115881 0 1.003025 0 0 0.107359 0.109685 0 1.006765 0
57
+ H H9 1 0.54977857 0.51712378 0.39692058 1 0 0.100255 0 0.948149 0 0 0.112398 0 1.004887 0 0 0.115859 0 1.003008 0 0 0.107333 0.109662 0 1.006754 0
58
+ H H10 1 0.00403603 0.57235481 0.81320389 1 0 0.103766 0 0.954469 0 0 0.113589 0 1.016435 0 0 0.116923 0 1.014689 0 0 0.106749 0.111105 0 1.017918 0
59
+ H H11 1 0.42764532 0.99596282 0.68679492 1 0 0.103723 0 0.954536 0 0 0.113584 0 1.016462 0 0 0.116916 0 1.014717 0 0 0.10676 0.111099 0 1.017945 0
60
+ H H12 1 0.99596336 0.42764499 0.18679595 1 0 0.103718 0 0.954538 0 0 0.113577 0 1.016466 0 0 0.11691 0 1.01472 0 0 0.106739 0.111092 0 1.017949 0
61
+ H H13 1 0.57235513 0.00403698 0.31320480 1 0 0.103711 0 0.954549 0 0 0.113566 0 1.016476 0 0 0.116899 0 1.014731 0 0 0.106749 0.111082 0 1.017958 0
62
+ H H14 1 0.95389458 0.26037370 0.07617955 1 0 0.101207 0 0.976884 0 0 0.108723 0 1.043375 0 0 0.111812 0 1.041464 0 0 0.106707 0.106479 0 1.044798 0
63
+ H H15 1 0.73962695 0.04610765 0.42381929 1 0 0.101206 0 0.97685 0 0 0.108725 0 1.043334 0 0 0.111814 0 1.041423 0 0 0.106716 0.106488 0 1.044751 0
64
+ H H16 1 0.04610587 0.73962610 0.92382017 1 0 0.101249 0 0.976833 0 0 0.108727 0 1.043367 0 0 0.11184 0 1.041427 0 0 0.106708 0.106484 0 1.044789 0
65
+ H H17 1 0.26037350 0.95389215 0.57618043 1 0 0.101186 0 0.976878 0 0 0.108705 0 1.043366 0 0 0.111793 0 1.041456 0 0 0.106708 0.106467 0 1.044783 0
66
+ H H18 1 0.82249447 0.99057586 0.03178503 1 0 0.075188 0 0.932491 0 0 0.079533 0 1.00548 0 0 0.082188 0 0.999034 0 0 0.138732 0.077531 0 1.01009 0
67
+ H H19 1 0.00942349 0.17750598 0.46821436 1 0 0.075293 0 0.932342 0 0 0.079564 0 1.005406 0 0 0.082226 0 0.998945 0 0 0.138757 0.077563 0 1.010011 0
68
+ H H20 1 0.17750492 0.00942394 0.96821482 1 0 0.075216 0 0.932473 0 0 0.079561 0 1.005458 0 0 0.082216 0 0.999012 0 0 0.138741 0.07756 0 1.010065 0
69
+ H H21 1 0.99057696 0.82249382 0.53178536 1 0 0.075205 0 0.932473 0 0 0.079546 0 1.005466 0 0 0.082205 0 0.999013 0 0 0.138739 0.077545 0 1.010072 0
70
+ H H22 1 0.55729445 0.85945523 0.17450591 1 0 0.123202 0 0.951792 0 0 0.13985 0 1.015776 0 0 0.141916 0 1.014178 0 0 0.108134 0.138231 0 1.017212 0
71
+ H H23 1 0.14054580 0.44270648 0.32549410 1 0 0.123197 0 0.951808 0 0 0.139841 0 1.015803 0 0 0.141907 0 1.014204 0 0 0.108128 0.138222 0 1.017239 0
72
+ H H24 1 0.44270600 0.14054457 0.82549381 1 0 0.123189 0 0.951799 0 0 0.139824 0 1.015795 0 0 0.141891 0 1.014196 0 0 0.108124 0.138205 0 1.017231 0
73
+ H H25 1 0.85945543 0.55729441 0.67450614 1 0 0.123187 0 0.951795 0 0 0.139828 0 1.015788 0 0 0.141893 0 1.014191 0 0 0.108126 0.138208 0 1.017224 0
74
+ H H26 1 0.73700816 0.88171436 0.17413975 1 0 0.119476 0 0.964387 0 0 0.135552 0 1.032411 0 0 0.137309 0 1.031215 0 0 0.112283 0.134113 0 1.033587 0
75
+ H H27 1 0.11828676 0.26299302 0.32586006 1 0 0.119484 0 0.964403 0 0 0.13557 0 1.032405 0 0 0.137325 0 1.031212 0 0 0.112289 0.13413 0 1.033582 0
76
+ H H28 1 0.26299124 0.11828544 0.82586010 1 0 0.119492 0 0.964357 0 0 0.13554 0 1.032419 0 0 0.137295 0 1.031226 0 0 0.112275 0.1341 0 1.033595 0
77
+ H H29 1 0.88171447 0.73700787 0.67414018 1 0 0.119462 0 0.964395 0 0 0.13554 0 1.032416 0 0 0.137296 0 1.031222 0 0 0.112279 0.134101 0 1.033593 0
78
+ H H30 1 0.71027652 0.70584310 0.16937739 1 0 0.100912 0 0.931945 0 0 0.120755 0 0.995252 0 0 0.120538 0 0.997288 0 0 0.102746 0.120783 0 0.994021 0
79
+ H H31 1 0.29415860 0.28972305 0.33062238 1 0 0.100905 0 0.93192 0 0 0.120756 0 0.995217 0 0 0.120539 0 0.997251 0 0 0.10275 0.120782 0 0.993991 0
80
+ H H32 1 0.28972287 0.29415671 0.83062246 1 0 0.100921 0 0.93194 0 0 0.120766 0 0.995236 0 0 0.120549 0 0.997271 0 0 0.102757 0.120794 0 0.994006 0
81
+ H H33 1 0.70584185 0.71027675 0.66937734 1 0 0.100908 0 0.931929 0 0 0.120756 0 0.995233 0 0 0.120539 0 0.997268 0 0 0.102752 0.120784 0 0.994002 0
82
+ H H34 1 0.68585051 0.65634611 0.98452744 1 0 0.09542 0 0.938153 0 0 0.11638 0 1.003232 0 0 0.11542 0 1.005808 0 0 0.102811 0.116899 0 1.0016 0
83
+ H H35 1 0.34365428 0.31415037 0.51547195 1 0 0.095417 0 0.938125 0 0 0.116381 0 1.003206 0 0 0.115422 0 1.005781 0 0 0.102819 0.116901 0 1.001573 0
84
+ H H36 1 0.31414993 0.34365369 0.01547154 1 0 0.095422 0 0.938138 0 0 0.11639 0 1.003213 0 0 0.11543 0 1.005789 0 0 0.102814 0.116909 0 1.001581 0
85
+ H H37 1 0.65634616 0.68584943 0.48452777 1 0 0.095434 0 0.938125 0 0 0.1164 0 1.003199 0 0 0.115441 0 1.005774 0 0 0.102823 0.116919 0 1.001567 0
86
+ H H38 1 0.62938228 0.81953805 0.89981257 1 0 0.122092 0 0.934097 0 0 0.141347 0 0.99338 0 0 0.143502 0 0.991749 0 0 0.11534 0.139642 0 0.994682 0
87
+ H H39 1 0.18046297 0.37061861 0.60018772 1 0 0.122072 0 0.934092 0 0 0.141333 0 0.993373 0 0 0.143488 0 0.991741 0 0 0.11534 0.139628 0 0.994675 0
88
+ H H40 1 0.37061684 0.18046284 0.10018792 1 0 0.122104 0 0.93408 0 0 0.141359 0 0.99337 0 0 0.143514 0 0.991739 0 0 0.115341 0.139654 0 0.994673 0
89
+ H H41 1 0.81953748 0.62938119 0.39981274 1 0 0.122084 0 0.934116 0 0 0.141342 0 0.993394 0 0 0.143497 0 0.991763 0 0 0.115341 0.139638 0 0.994697 0
90
+ H H42 1 0.51341090 0.77731657 0.01565857 1 0 0.114691 0 0.941414 0 0 0.13477 0 1.003645 0 0 0.135951 0 1.002759 0 0 0.109545 0.133758 0 1.00436 0
91
+ H H43 1 0.22268306 0.48658970 0.48434161 1 0 0.11467 0 0.941403 0 0 0.134747 0 1.003642 0 0 0.135926 0 1.002758 0 0 0.109538 0.133736 0 1.004356 0
92
+ H H44 1 0.48658954 0.22268323 0.98434189 1 0 0.114657 0 0.941373 0 0 0.134734 0 1.003623 0 0 0.135913 0 1.002738 0 0 0.109528 0.133723 0 1.004337 0
93
+ H H45 1 0.77731633 0.51341010 0.51565898 1 0 0.114704 0 0.941344 0 0 0.134777 0 1.003585 0 0 0.135958 0 1.002699 0 0 0.109554 0.133766 0 1.0043 0
94
+ C C46 1 0.12817687 0.87182773 0.75000111 1 0 0.628912 0 3.912499 0 0 0.582711 0 4.211358 0 0 0.617064 0 4.205386 0 0 0.205912 0.559083 0 4.215119 0
95
+ C C47 1 0.87182330 0.12817316 0.24999851 1 0 0.628959 0 3.912522 0 0 0.582752 0 4.211372 0 0 0.617108 0 4.205392 0 0 0.205935 0.559123 0 4.215136 0
96
+ C C48 1 0.25608076 0.74392454 0.75000238 1 0 -0.056868 0 3.760885 0 0 -0.035451 0 3.993159 0 0 -0.042745 0 4.016168 0 0 -0.011269 -0.030898 0 3.978226 0
97
+ C C49 1 0.74391969 0.25607526 0.24999734 1 0 -0.056882 0 3.760884 0 0 -0.03541 0 3.993077 0 0 -0.042707 0 4.016084 0 0 -0.011257 -0.030857 0 3.978145 0
98
+ C C50 1 0.33842666 0.70598224 0.83134516 1 0 -0.067815 0 3.724222 0 0 -0.091477 0 3.974343 0 0 -0.091723 0 3.994313 0 0 -0.07783 -0.091076 0 3.961132 0
99
+ C C51 1 0.29402020 0.66157474 0.66866251 1 0 -0.06783 0 3.724365 0 0 -0.091442 0 3.974423 0 0 -0.09175 0 3.994394 0 0 -0.077766 -0.091046 0 3.961216 0
100
+ C C52 1 0.66157378 0.29401756 0.16865531 1 0 -0.067764 0 3.724228 0 0 -0.091437 0 3.974324 0 0 -0.091682 0 3.994296 0 0 -0.077837 -0.091036 0 3.961113 0
101
+ C C53 1 0.70598025 0.33842506 0.33133795 1 0 -0.067913 0 3.724464 0 0 -0.09153 0 3.974496 0 0 -0.09184 0 3.994467 0 0 -0.077796 -0.091133 0 3.961291 0
102
+ C C54 1 0.45507226 0.58392764 0.83271285 1 0 -0.07874 0 3.731428 0 0 -0.101346 0 3.977464 0 0 -0.102677 0 3.996859 0 0 -0.081265 -0.10046 0 3.964949 0
103
+ C C55 1 0.41607265 0.54492401 0.66729544 1 0 -0.078741 0 3.7312 0 0 -0.101307 0 3.977204 0 0 -0.102642 0 3.996623 0 0 -0.081203 -0.100424 0 3.964694 0
104
+ C C56 1 0.54492845 0.41607107 0.16728697 1 0 -0.078903 0 3.731377 0 0 -0.101511 0 3.977429 0 0 -0.102842 0 3.996823 0 0 -0.081337 -0.100627 0 3.964917 0
105
+ C C57 1 0.58392674 0.45507579 0.33270515 1 0 -0.078749 0 3.731189 0 0 -0.101306 0 3.977183 0 0 -0.102641 0 3.9966 0 0 -0.08121 -0.100425 0 3.964674 0
106
+ C C58 1 0.49577452 0.50422491 0.75000506 1 0 -0.039995 0 3.75438 0 0 -0.01767 0 3.984626 0 0 -0.021638 0 4.00367 0 0 -0.007234 -0.015308 0 3.972591 0
107
+ C C59 1 0.50422487 0.49577489 0.24999553 1 0 -0.039865 0 3.754273 0 0 -0.017553 0 3.984538 0 0 -0.021521 0 4.003582 0 0 -0.007152 -0.01519 0 3.972504 0
108
+ C C60 1 0.62364269 0.37635540 0.75000582 1 0 0.638682 0 3.908747 0 0 0.594085 0 4.203169 0 0 0.628776 0 4.196986 0 0 0.206621 0.570386 0 4.207066 0
109
+ C C61 1 0.37635671 0.62364440 0.24999402 1 0 0.63866 0 3.908735 0 0 0.594062 0 4.203159 0 0 0.628753 0 4.196976 0 0 0.206613 0.570362 0 4.207057 0
110
+ C C62 1 0.00223105 0.54187475 0.89490644 1 0 -0.070102 0 3.716751 0 0 -0.093081 0 3.964651 0 0 -0.093268 0 3.983368 0 0 -0.080545 -0.092642 0 3.95197 0
111
+ C C63 1 0.45812523 0.99776760 0.60509165 1 0 -0.070106 0 3.71678 0 0 -0.093125 0 3.964698 0 0 -0.093311 0 3.983409 0 0 -0.080623 -0.092685 0 3.952018 0
112
+ C C64 1 0.99776834 0.45812505 0.10509267 1 0 -0.070082 0 3.716749 0 0 -0.093085 0 3.96468 0 0 -0.09327 0 3.98339 0 0 -0.080529 -0.092646 0 3.951998 0
113
+ C C65 1 0.54187495 0.00223329 0.39490798 1 0 -0.070052 0 3.716724 0 0 -0.093064 0 3.964638 0 0 -0.09325 0 3.983349 0 0 -0.080596 -0.092624 0 3.951958 0
114
+ C C66 1 0.97344166 0.36606908 0.04433722 1 0 -0.07149 0 3.737024 0 0 -0.097513 0 3.990445 0 0 -0.098186 0 4.010892 0 0 -0.082229 -0.097047 0 3.976562 0
115
+ C C67 1 0.63393151 0.02655873 0.45566269 1 0 -0.071502 0 3.736917 0 0 -0.097512 0 3.990332 0 0 -0.098183 0 4.010776 0 0 -0.082199 -0.097048 0 3.976438 0
116
+ C C68 1 0.02655879 0.63393072 0.95566250 1 0 -0.071586 0 3.737019 0 0 -0.097571 0 3.990445 0 0 -0.098261 0 4.010875 0 0 -0.082252 -0.097106 0 3.976563 0
117
+ C C69 1 0.36606894 0.97344107 0.54433703 1 0 -0.071459 0 3.736892 0 0 -0.097465 0 3.990302 0 0 -0.098136 0 4.010747 0 0 -0.082207 -0.097004 0 3.976414 0
118
+ C C70 1 0.97523231 0.40735803 0.93941138 1 0 -0.058628 0 3.765447 0 0 -0.035756 0 3.995606 0 0 -0.041655 0 4.016102 0 0 -0.015624 -0.032152 0 3.982025 0
119
+ C C71 1 0.59264088 0.02476732 0.56058925 1 0 -0.058603 0 3.765438 0 0 -0.035741 0 3.995611 0 0 -0.041638 0 4.016105 0 0 -0.015577 -0.032137 0 3.982031 0
120
+ C C72 1 0.02476709 0.59264177 0.06058847 1 0 -0.058574 0 3.765358 0 0 -0.035733 0 3.995563 0 0 -0.041633 0 4.016066 0 0 -0.015618 -0.03213 0 3.981982 0
121
+ C C73 1 0.40735851 0.97523248 0.43940986 1 0 -0.058694 0 3.765379 0 0 -0.035837 0 3.995577 0 0 -0.041737 0 4.016073 0 0 -0.015616 -0.032234 0 3.981998 0
122
+ C C74 1 0.94695482 0.30782361 0.87611623 1 0 0.622485 0 3.922833 0 0 0.577554 0 4.21658 0 0 0.612148 0 4.21127 0 0 0.198879 0.554097 0 4.219277 0
123
+ C C75 1 0.69217492 0.05304604 0.62388423 1 0 0.622524 0 3.922729 0 0 0.577581 0 4.216495 0 0 0.612174 0 4.211183 0 0 0.198894 0.554124 0 4.21919 0
124
+ C C76 1 0.05304563 0.69217620 0.12388275 1 0 0.622447 0 3.922731 0 0 0.577526 0 4.216488 0 0 0.612119 0 4.211177 0 0 0.198859 0.554069 0 4.219181 0
125
+ C C77 1 0.30782447 0.94695376 0.37611636 1 0 0.622541 0 3.922612 0 0 0.577602 0 4.216377 0 0 0.612195 0 4.211065 0 0 0.198906 0.554145 0 4.219072 0
126
+ C C78 1 0.77619390 0.93617363 0.98456871 1 0 0.414279 0 3.739976 0 0 0.339179 0 4.028858 0 0 0.369479 0 4.02764 0 0 0.199612 0.318863 0 4.028713 0
127
+ C C79 1 0.06382713 0.22380813 0.51543070 1 0 0.414082 0 3.740105 0 0 0.339034 0 4.028968 0 0 0.369334 0 4.027755 0 0 0.199509 0.318717 0 4.028824 0
128
+ C C80 1 0.22380655 0.06382617 0.01543101 1 0 0.414159 0 3.740079 0 0 0.339048 0 4.028972 0 0 0.369346 0 4.027757 0 0 0.199528 0.318732 0 4.028826 0
129
+ C C81 1 0.93617410 0.77619276 0.48456806 1 0 0.414176 0 3.740091 0 0 0.339068 0 4.028976 0 0 0.369367 0 4.027764 0 0 0.199543 0.318751 0 4.028831 0
130
+ C C82 1 0.67272310 0.82311804 0.14475903 1 0 -0.192664 0 3.620646 0 0 -0.29273 0 3.867611 0 0 -0.290182 0 3.877667 0 0 -0.134403 -0.294168 0 3.861125 0
131
+ C C83 1 0.17688225 0.32727702 0.35524026 1 0 -0.192643 0 3.620601 0 0 -0.292723 0 3.86758 0 0 -0.290175 0 3.877636 0 0 -0.134403 -0.294163 0 3.861094 0
132
+ C C84 1 0.32727629 0.17688176 0.85524082 1 0 -0.192641 0 3.620592 0 0 -0.292684 0 3.867571 0 0 -0.290136 0 3.877627 0 0 -0.134378 -0.294123 0 3.861085 0
133
+ C C85 1 0.82311820 0.67272278 0.64475946 1 0 -0.192646 0 3.62057 0 0 -0.292712 0 3.867556 0 0 -0.290165 0 3.877613 0 0 -0.134394 -0.294152 0 3.861071 0
134
+ C C86 1 0.62574546 0.77150141 0.97966224 1 0 -0.179118 0 3.628021 0 0 -0.281085 0 3.872557 0 0 -0.277537 0 3.882413 0 0 -0.132852 -0.28309 0 3.865814 0
135
+ C C87 1 0.22849821 0.37425572 0.52033740 1 0 -0.179048 0 3.627962 0 0 -0.281034 0 3.872516 0 0 -0.277486 0 3.882373 0 0 -0.13285 -0.283041 0 3.865773 0
136
+ C C88 1 0.37425394 0.22849839 0.02033761 1 0 -0.179118 0 3.62794 0 0 -0.281099 0 3.872501 0 0 -0.277553 0 3.882358 0 0 -0.132869 -0.283105 0 3.865757 0
137
+ C C89 1 0.77150224 0.62574408 0.47966307 1 0 -0.179169 0 3.627938 0 0 -0.281137 0 3.872482 0 0 -0.27759 0 3.882336 0 0 -0.132882 -0.283143 0 3.86574 0
138
+ N N90 1 0.69284357 0.84988759 0.03401128 1 0 -0.063466 0 3.493599 0 0 0.041938 0 3.725142 0 0 0.021578 0 3.751043 0 0 -0.267872 0.055442 0 3.707086 0
139
+ N N91 1 0.15011300 0.30715686 0.46598870 1 0 -0.063447 0 3.493741 0 0 0.041979 0 3.725234 0 0 0.021617 0 3.751138 0 0 -0.267815 0.055484 0 3.707177 0
140
+ N N92 1 0.30715688 0.15011221 0.96598845 1 0 -0.06341 0 3.493604 0 0 0.042013 0 3.725119 0 0 0.021655 0 3.751021 0 0 -0.2678 0.055517 0 3.707063 0
141
+ N N93 1 0.84988772 0.69284186 0.53401187 1 0 -0.06336 0 3.493503 0 0 0.042042 0 3.725048 0 0 0.021681 0 3.750952 0 0 -0.26783 0.055547 0 3.706991 0
142
+ O O94 1 0.02600774 0.87873966 0.69814591 1 0 -0.649636 0 1.968228 0 0 -0.606463 0 2.213875 0 0 -0.63545 0 2.206654 0 0 -0.341324 -0.585523 0 2.218718 0
143
+ O O95 1 0.12126204 0.97399770 0.80185594 1 0 -0.649658 0 1.968123 0 0 -0.606472 0 2.213738 0 0 -0.635456 0 2.206511 0 0 -0.341368 -0.585532 0 2.218581 0
144
+ O O96 1 0.97399166 0.12126014 0.30185468 1 0 -0.649617 0 1.968197 0 0 -0.606459 0 2.213852 0 0 -0.635445 0 2.206628 0 0 -0.341319 -0.585519 0 2.218693 0
145
+ O O97 1 0.87873814 0.02600319 0.19814368 1 0 -0.649704 0 1.968186 0 0 -0.606537 0 2.213818 0 0 -0.63552 0 2.206586 0 0 -0.341401 -0.585595 0 2.218663 0
146
+ O O98 1 0.65285015 0.29784320 0.83408660 1 0 -0.653862 0 1.962509 0 0 -0.613462 0 2.198223 0 0 -0.643224 0 2.192593 0 0 -0.34865 -0.591688 0 2.20162 0
147
+ O O99 1 0.70215620 0.34714949 0.66592162 1 0 -0.653813 0 1.962355 0 0 -0.613402 0 2.198052 0 0 -0.643166 0 2.192418 0 0 -0.348526 -0.591622 0 2.201439 0
148
+ O O100 1 0.34715029 0.70215661 0.16591312 1 0 -0.653874 0 1.962501 0 0 -0.613473 0 2.198209 0 0 -0.643234 0 2.192579 0 0 -0.348654 -0.591697 0 2.201608 0
149
+ O O101 1 0.29784319 0.65285031 0.33407823 1 0 -0.653805 0 1.962358 0 0 -0.613383 0 2.198029 0 0 -0.643144 0 2.192394 0 0 -0.34853 -0.591605 0 2.201424 0
150
+ O O102 1 0.92042217 0.18648615 0.91765787 1 0 -0.634439 0 1.982861 0 0 -0.592392 0 2.227254 0 0 -0.622477 0 2.221368 0 0 -0.338132 -0.571263 0 2.230457 0
151
+ O O103 1 0.81351440 0.07958055 0.58234202 1 0 -0.634479 0 1.982729 0 0 -0.592418 0 2.227123 0 0 -0.622507 0 2.221241 0 0 -0.338166 -0.571291 0 2.230326 0
152
+ O O104 1 0.07957828 0.81351366 0.08234185 1 0 -0.63443 0 1.982854 0 0 -0.592376 0 2.227232 0 0 -0.622463 0 2.22135 0 0 -0.338134 -0.571249 0 2.230434 0
153
+ O O105 1 0.18648605 0.92041925 0.41765770 1 0 -0.634479 0 1.982731 0 0 -0.592418 0 2.22712 0 0 -0.622504 0 2.221238 0 0 -0.338162 -0.571289 0 2.230323 0
154
+ O O106 1 0.94904267 0.34523255 0.77981405 1 0 -0.655628 0 1.988688 0 0 -0.612286 0 2.228199 0 0 -0.641382 0 2.2216 0 0 -0.354328 -0.591795 0 2.232228 0
155
+ O O107 1 0.65476653 0.05095741 0.72018572 1 0 -0.655642 0 1.988673 0 0 -0.612301 0 2.228197 0 0 -0.641394 0 2.221597 0 0 -0.354334 -0.59181 0 2.232226 0
156
+ O O108 1 0.05095673 0.65476725 0.22018654 1 0 -0.655645 0 1.988565 0 0 -0.612316 0 2.228093 0 0 -0.641411 0 2.221495 0 0 -0.354339 -0.591825 0 2.232121 0
157
+ O O109 1 0.34523391 0.94904239 0.27981325 1 0 -0.655627 0 1.988555 0 0 -0.612298 0 2.228088 0 0 -0.641394 0 2.221489 0 0 -0.354336 -0.591808 0 2.232115 0
158
+ O O110 1 0.80246954 0.95475042 0.88864776 1 0 -0.592843 0 2.149238 0 0 -0.543258 0 2.41978 0 0 -0.575387 0 2.414254 0 0 -0.362296 -0.520267 0 2.422527 0
159
+ O O111 1 0.04524892 0.19753113 0.61135197 1 0 -0.592806 0 2.149242 0 0 -0.543217 0 2.419739 0 0 -0.575347 0 2.41421 0 0 -0.362284 -0.520227 0 2.42249 0
160
+ O O112 1 0.19752986 0.04524938 0.11135209 1 0 -0.59282 0 2.149275 0 0 -0.543228 0 2.419807 0 0 -0.575356 0 2.414279 0 0 -0.362287 -0.520238 0 2.422554 0
161
+ O O113 1 0.95475153 0.80246867 0.38864775 1 0 -0.592829 0 2.149326 0 0 -0.54323 0 2.419855 0 0 -0.575358 0 2.414325 0 0 -0.362274 -0.520241 0 2.422604 0
qmof_database/relaxed_structures/qmof-810dc2c.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH8C12(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.84689030
5
+ _cell_length_b 15.53559198
6
+ _cell_length_c 15.53558300
7
+ _cell_angle_alpha 90.00765102
8
+ _cell_angle_beta 89.99996297
9
+ _cell_angle_gamma 90.00004028
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH8C12(NO2)2
12
+ _chemical_formula_sum 'Cd4 H32 C48 N8 O16'
13
+ _cell_volume 1652.52762294
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.75000147 0.26649661 0.73350287 1 1.22778 0 0.764659 0.811257 0 2.176442 0
35
+ Cd Cd1 1 0.25000001 0.73350324 0.26649662 1 1.227821 0 0.764675 0.811251 0 2.176435 0
36
+ Cd Cd2 1 0.00000005 0.76647128 0.76647172 1 1.22786 0 0.764893 0.810986 0 2.177283 0
37
+ Cd Cd3 1 0.49999926 0.23352785 0.23352784 1 1.22787 0 0.764883 0.810985 0 2.17726 0
38
+ H H4 1 0.16639637 0.30275990 0.79420732 1 0.121865 0 0.116877 0.098214 0 1.046975 0
39
+ H H5 1 0.66639636 0.69723993 0.20579220 1 0.121858 0 0.116871 0.098209 0 1.046991 0
40
+ H H6 1 0.41642260 0.70580212 0.80273017 1 0.122056 0 0.116899 0.098275 0 1.046987 0
41
+ H H7 1 0.91642196 0.29419715 0.19726991 1 0.121831 0 0.116901 0.098299 0 1.04695 0
42
+ H H8 1 0.08357949 0.19726994 0.29419781 1 0.12206 0 0.116901 0.098289 0 1.046969 0
43
+ H H9 1 0.58357892 0.80273050 0.70580302 1 0.121829 0 0.116899 0.098273 0 1.046969 0
44
+ H H10 1 0.83360366 0.79420830 0.30276057 1 0.122089 0 0.116882 0.098268 0 1.046991 0
45
+ H H11 1 0.33360512 0.20579158 0.69723954 1 0.122092 0 0.116871 0.098212 0 1.046983 0
46
+ H H12 1 0.38892357 0.29498116 0.92163745 1 0.112595 0 0.112046 0.121758 0 1.002417 0
47
+ H H13 1 0.88892230 0.70501809 0.07836200 1 0.112603 0 0.112049 0.12174 0 1.002456 0
48
+ H H14 1 0.63882712 0.57832339 0.79498777 1 0.112303 0 0.111971 0.121605 0 1.002443 0
49
+ H H15 1 0.13882671 0.42167643 0.20501175 1 0.112308 0 0.11196 0.12161 0 1.002434 0
50
+ H H16 1 0.86117329 0.20501243 0.42167589 1 0.112322 0 0.111962 0.121618 0 1.002434 0
51
+ H H17 1 0.36117293 0.79498810 0.57832421 1 0.112314 0 0.111967 0.121605 0 1.002442 0
52
+ H H18 1 0.61107793 0.92163900 0.29498183 1 0.112606 0 0.112054 0.121741 0 1.002469 0
53
+ H H19 1 0.11107771 0.07836210 0.70501770 1 0.112599 0 0.112062 0.121769 0 1.002436 0
54
+ H H20 1 0.90395500 0.19798505 0.07019842 1 0.123798 0 0.115014 0.132597 0 1.00539 0
55
+ H H21 1 0.40395561 0.80201614 0.92980232 1 0.123779 0 0.114999 0.132575 0 1.005414 0
56
+ H H22 1 0.15385216 0.42977792 0.69796515 1 0.124563 0 0.115054 0.132805 0 1.005716 0
57
+ H H23 1 0.65385181 0.57022191 0.30203437 1 0.124556 0 0.115055 0.132819 0 1.005731 0
58
+ H H24 1 0.34614821 0.30203434 0.57022209 1 0.124558 0 0.115052 0.132814 0 1.005737 0
59
+ H H25 1 0.84614641 0.69796490 0.42977738 1 0.12456 0 0.115037 0.132834 0 1.005706 0
60
+ H H26 1 0.09604789 0.07019788 0.19798437 1 0.123779 0 0.114999 0.132587 0 1.005385 0
61
+ H H27 1 0.59604447 0.92980193 0.80201581 1 0.123787 0 0.115002 0.132585 0 1.005404 0
62
+ H H28 1 0.69895766 0.20814941 0.93764388 1 0.100585 0 0.115634 0.086801 0 1.008303 0
63
+ H H29 1 0.19895514 0.79185043 0.06235498 1 0.100572 0 0.115626 0.086794 0 1.008309 0
64
+ H H30 1 0.94889055 0.56235880 0.70819429 1 0.101212 0 0.115581 0.08656 0 1.008544 0
65
+ H H31 1 0.44889151 0.43764047 0.29180578 1 0.101211 0 0.115584 0.086561 0 1.008546 0
66
+ H H32 1 0.55110996 0.29180576 0.43764122 1 0.101198 0 0.115575 0.086552 0 1.008542 0
67
+ H H33 1 0.05110803 0.70819403 0.56235833 1 0.101209 0 0.115582 0.086543 0 1.008553 0
68
+ H H34 1 0.30104383 0.93764413 0.20814938 1 0.100559 0 0.115618 0.086773 0 1.008328 0
69
+ H H35 1 0.80104195 0.06235509 0.79185074 1 0.100576 0 0.115614 0.086777 0 1.00836 0
70
+ C C36 1 0.11346863 0.27932558 0.85607277 1 0.474907 0 0.043596 0.088516 0 3.934399 0
71
+ C C37 1 0.61347021 0.72067359 0.14392741 1 0.474891 0 0.043585 0.088481 0 3.934345 0
72
+ C C38 1 0.36347006 0.64392263 0.77933909 1 0.4748 0 0.043435 0.088254 0 3.934422 0
73
+ C C39 1 0.86347095 0.35607726 0.22066165 1 0.474799 0 0.043445 0.088251 0 3.934406 0
74
+ C C40 1 0.13653051 0.22066103 0.35607731 1 0.474738 0 0.043431 0.088235 0 3.934494 0
75
+ C C41 1 0.63652999 0.77933879 0.64392286 1 0.474805 0 0.043436 0.088255 0 3.934379 0
76
+ C C42 1 0.88653141 0.85607307 0.27932689 1 0.474912 0 0.043536 0.08832 0 3.934363 0
77
+ C C43 1 0.38653127 0.14392683 0.72067321 1 0.474888 0 0.043625 0.088522 0 3.934454 0
78
+ C C44 1 0.23714516 0.27472734 0.92679074 1 0.013243 0 -0.075789 -0.137212 0 3.934679 0
79
+ C C45 1 0.73714393 0.72527186 0.07320940 1 0.013248 0 -0.075778 -0.137176 0 3.934702 0
80
+ C C46 1 0.48701806 0.57318349 0.77477321 1 0.013218 0 -0.075473 -0.136752 0 3.934612 0
81
+ C C47 1 0.98701614 0.42681708 0.22522750 1 0.013225 0 -0.075469 -0.136774 0 3.934667 0
82
+ C C48 1 0.01298386 0.22522751 0.42681653 1 0.013277 0 -0.075478 -0.136804 0 3.934702 0
83
+ C C49 1 0.51298344 0.77477227 0.57318303 1 0.013223 0 -0.075457 -0.13674 0 3.934621 0
84
+ C C50 1 0.76285634 0.92679164 0.27472864 1 0.01326 0 -0.07577 -0.137117 0 3.934622 0
85
+ C C51 1 0.26285608 0.07320950 0.72527149 1 0.013234 0 -0.075831 -0.137242 0 3.934813 0
86
+ C C52 1 0.16380448 0.24465342 0.00516256 1 -0.064356 0 0.007143 0.025946 0 3.939318 0
87
+ C C53 1 0.66380341 0.75534834 0.99483760 1 -0.064471 0 0.007177 0.026022 0 3.939199 0
88
+ C C54 1 0.41363580 0.49481111 0.74469316 1 -0.063494 0 0.007224 0.025963 0 3.940177 0
89
+ C C55 1 0.91363542 0.50518815 0.25530757 1 -0.063486 0 0.00721 0.025951 0 3.940236 0
90
+ C C56 1 0.08636459 0.25530757 0.50518829 1 -0.063476 0 0.007228 0.025999 0 3.940185 0
91
+ C C57 1 0.58636131 0.74469223 0.49481189 1 -0.063487 0 0.007282 0.02605 0 3.940071 0
92
+ C C58 1 0.83619841 0.00516336 0.24465278 1 -0.064343 0 0.007167 0.025985 0 3.939235 0
93
+ C C59 1 0.33619520 0.99483781 0.75534733 1 -0.064339 0 0.007188 0.026002 0 3.939254 0
94
+ C C60 1 0.96704794 0.22047840 0.00980952 1 0.031309 0 -0.071559 -0.129326 0 3.898652 0
95
+ C C61 1 0.46704842 0.77952281 0.99018927 1 0.031403 0 -0.071594 -0.129372 0 3.898722 0
96
+ C C62 1 0.21693922 0.49015499 0.72049102 1 0.029946 0 -0.071608 -0.129552 0 3.899668 0
97
+ C C63 1 0.71693589 0.50984486 0.27950913 1 0.029943 0 -0.071578 -0.129546 0 3.899642 0
98
+ C C64 1 0.28306412 0.27950911 0.50984500 1 0.029944 0 -0.071575 -0.12954 0 3.899639 0
99
+ C C65 1 0.78306081 0.72049075 0.49015513 1 0.029917 0 -0.071679 -0.129745 0 3.899497 0
100
+ C C66 1 0.03295495 0.00980965 0.22047838 1 0.031304 0 -0.071571 -0.129346 0 3.898679 0
101
+ C C67 1 0.53295311 0.99019013 0.77952246 1 0.031291 0 -0.07159 -0.129365 0 3.898699 0
102
+ C C68 1 0.85296482 0.22606044 0.93586656 1 0.474133 0 0.047884 0.092614 0 3.949172 0
103
+ C C69 1 0.35296519 0.77394073 0.06413290 1 0.474157 0 0.047877 0.092589 0 3.949167 0
104
+ C C70 1 0.10291087 0.56411197 0.72610374 1 0.473223 0 0.04786 0.092819 0 3.94931 0
105
+ C C71 1 0.60291035 0.43588784 0.27389644 1 0.473203 0 0.047867 0.092847 0 3.949332 0
106
+ C C72 1 0.39709112 0.27389642 0.43588794 1 0.473201 0 0.047851 0.092816 0 3.949322 0
107
+ C C73 1 0.89709063 0.72610347 0.56411215 1 0.473204 0 0.04789 0.092931 0 3.949183 0
108
+ C C74 1 0.14703814 0.93586681 0.22605978 1 0.474106 0 0.047854 0.092568 0 3.949217 0
109
+ C C75 1 0.64703629 0.06413237 0.77394039 1 0.474105 0 0.047887 0.092618 0 3.949217 0
110
+ C C76 1 0.29448272 0.23993013 0.08277180 1 1.561233 0 0.192321 0.549465 0 4.232505 0
111
+ C C77 1 0.79448470 0.76006974 0.91722832 1 1.561246 0 0.192261 0.549333 0 4.232313 0
112
+ C C78 1 0.54429944 0.41721801 0.73992213 1 1.561249 0 0.192389 0.550215 0 4.231838 0
113
+ C C79 1 0.04429922 0.58278178 0.26007871 1 1.56126 0 0.19231 0.550088 0 4.232126 0
114
+ C C80 1 0.95570080 0.26007807 0.58278197 1 1.561258 0 0.19234 0.550127 0 4.231969 0
115
+ C C81 1 0.45569767 0.73992120 0.41721939 1 1.561347 0 0.192353 0.550184 0 4.231926 0
116
+ C C82 1 0.70551726 0.08277255 0.23993076 1 1.561249 0 0.192293 0.549418 0 4.232445 0
117
+ C C83 1 0.20551391 0.91722793 0.76007003 1 1.561278 0 0.192245 0.549332 0 4.232351 0
118
+ N N84 1 0.92479605 0.25475918 0.86034764 1 -1.257956 0 -0.331755 -0.246273 0 3.528877 0
119
+ N N85 1 0.42479334 0.74523944 0.13965180 1 -1.257912 0 -0.331695 -0.246184 0 3.528682 0
120
+ N N86 1 0.17477565 0.63964176 0.75477780 1 -1.25759 0 -0.331776 -0.246171 0 3.52864 0
121
+ N N87 1 0.67477797 0.36035872 0.24522300 1 -1.257586 0 -0.331806 -0.246209 0 3.528658 0
122
+ N N88 1 0.32522349 0.24522236 0.36035813 1 -1.257586 0 -0.331765 -0.246138 0 3.528652 0
123
+ N N89 1 0.82522294 0.75477687 0.63964134 1 -1.257581 0 -0.331802 -0.246212 0 3.528608 0
124
+ N N90 1 0.07520691 0.86034858 0.25476046 1 -1.257922 0 -0.33166 -0.2461 0 3.528725 0
125
+ N N91 1 0.57520522 0.13965122 0.74524037 1 -1.257903 0 -0.331706 -0.246207 0 3.528792 0
126
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127
+ O O93 1 0.97745242 0.75432105 0.92706275 1 -1.15285 0 -0.32906 -0.54602 0 2.127754 0
128
+ O O94 1 0.72726134 0.42708995 0.74568373 1 -1.152189 0 -0.329304 -0.546592 0 2.128107 0
129
+ O O95 1 0.22726111 0.57290989 0.25431641 1 -1.152184 0 -0.329303 -0.546567 0 2.128156 0
130
+ O O96 1 0.77273891 0.25431578 0.57290944 1 -1.152193 0 -0.329285 -0.546576 0 2.128161 0
131
+ O O97 1 0.27273724 0.74568409 0.42709134 1 -1.152252 0 -0.329312 -0.546625 0 2.128161 0
132
+ O O98 1 0.52254951 0.07293743 0.24567952 1 -1.152823 0 -0.329057 -0.546052 0 2.127902 0
133
+ O O99 1 0.02254619 0.92706300 0.75432068 1 -1.15287 0 -0.329028 -0.545996 0 2.127726 0
134
+ O O100 1 0.21134419 0.23097044 0.15622324 1 -1.152563 0 -0.324755 -0.54261 0 2.238049 0
135
+ O O101 1 0.71134629 0.76903004 0.84377626 1 -1.152691 0 -0.324729 -0.542564 0 2.238042 0
136
+ O O102 1 0.46126023 0.34375254 0.73089150 1 -1.153111 0 -0.324624 -0.542977 0 2.237574 0
137
+ O O103 1 0.96126153 0.65624802 0.26910857 1 -1.153117 0 -0.324563 -0.542894 0 2.237764 0
138
+ O O104 1 0.03873849 0.26910792 0.65624760 1 -1.152924 0 -0.324617 -0.54295 0 2.237676 0
139
+ O O105 1 0.53873541 0.73089187 0.34375324 1 -1.152984 0 -0.324573 -0.542918 0 2.237606 0
140
+ O O106 1 0.78865579 0.15622395 0.23096979 1 -1.152727 0 -0.324737 -0.542594 0 2.238003 0
141
+ O O107 1 0.28865378 0.84377592 0.76902969 1 -1.152542 0 -0.324737 -0.542567 0 2.238034 0
qmof_database/relaxed_structures/qmof-86777db.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH5C8O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.69641689
5
+ _cell_length_b 12.22204672
6
+ _cell_length_c 17.24954664
7
+ _cell_angle_alpha 90.00006011
8
+ _cell_angle_beta 90.00001439
9
+ _cell_angle_gamma 90.00017644
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH5C8O5
12
+ _chemical_formula_sum 'Al4 H20 C32 O20'
13
+ _cell_volume 1411.77051629
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 0.00000000 0.00000000 0.00000000 1 2.504017 0 0.401201 1.650873 0 2.579266 0
35
+ Al Al1 1 0.00000156 0.49999928 0.49999941 1 2.503953 0 0.401125 1.650842 0 2.579391 0
36
+ Al Al2 1 0.50000023 0.00000042 0.00000003 1 2.503941 0 0.401103 1.650912 0 2.579388 0
37
+ Al Al3 1 0.49999881 0.49999969 0.49999944 1 2.503972 0 0.401189 1.650875 0 2.579258 0
38
+ H H4 1 0.07024256 0.67724201 0.30178500 1 0.063035 0 0.10696 0.108525 0 1.013442 0
39
+ H H5 1 0.07011440 0.78613939 0.17739800 1 0.112807 0 0.10882 0.112271 0 1.008277 0
40
+ H H6 1 0.92975450 0.17724211 0.19821460 1 0.058711 0 0.106946 0.108489 0 1.013507 0
41
+ H H7 1 0.92988178 0.28613885 0.32260226 1 0.108595 0 0.108841 0.112289 0 1.008298 0
42
+ H H8 1 0.57024488 0.32275872 0.69821270 1 0.058724 0 0.106942 0.108521 0 1.013492 0
43
+ H H9 1 0.57011917 0.21386216 0.82260144 1 0.108554 0 0.108823 0.112307 0 1.008279 0
44
+ H H10 1 0.42975627 0.82276004 0.80178778 1 0.063019 0 0.106929 0.108471 0 1.013481 0
45
+ H H11 1 0.42988436 0.71386166 0.67740012 1 0.112747 0 0.108826 0.11228 0 1.008266 0
46
+ H H12 1 0.92975804 0.32275738 0.69821388 1 0.063043 0 0.106947 0.1085 0 1.013438 0
47
+ H H13 1 0.92988620 0.21386082 0.82260146 1 0.112876 0 0.108815 0.112286 0 1.00828 0
48
+ H H14 1 0.07024461 0.82275974 0.80178602 1 0.058707 0 0.106949 0.10849 0 1.013507 0
49
+ H H15 1 0.07011733 0.71386217 0.67739952 1 0.108539 0 0.108819 0.112278 0 1.00833 0
50
+ H H16 1 0.42975422 0.67723985 0.30178676 1 0.058758 0 0.106943 0.108503 0 1.013438 0
51
+ H H17 1 0.42987994 0.78613805 0.17739860 1 0.108535 0 0.108827 0.1123 0 1.00833 0
52
+ H H18 1 0.57024283 0.17724180 0.19821284 1 0.063027 0 0.106949 0.108522 0 1.013476 0
53
+ H H19 1 0.57011625 0.28613937 0.32260108 1 0.112881 0 0.108821 0.112291 0 1.008263 0
54
+ H H20 1 0.75000151 0.14272715 0.01900639 1 0.619767 0 0.358543 0.437647 0 0.840104 0
55
+ H H21 1 0.25000133 0.64272516 0.48099434 1 0.619792 0 0.358561 0.437689 0 0.840071 0
56
+ H H22 1 0.24999910 0.85727470 0.98099365 1 0.61979 0 0.358563 0.437692 0 0.840064 0
57
+ H H23 1 0.74999927 0.35727423 0.51900628 1 0.619783 0 0.358549 0.437677 0 0.840074 0
58
+ C C24 1 0.93130908 0.70167560 0.27389215 1 0.016955 0 -0.079519 -0.091164 0 3.970056 0
59
+ C C25 1 0.93134358 0.76128423 0.20523935 1 -0.036263 0 -0.078652 -0.090254 0 3.966557 0
60
+ C C26 1 0.06868214 0.20167758 0.22610747 1 0.016802 0 -0.079439 -0.09105 0 3.969985 0
61
+ C C27 1 0.06864948 0.26128466 0.29476089 1 -0.036267 0 -0.078714 -0.090316 0 3.966773 0
62
+ C C28 1 0.43131231 0.29832327 0.72610617 1 0.016846 0 -0.079488 -0.091179 0 3.969996 0
63
+ C C29 1 0.43134651 0.23871547 0.79476071 1 -0.036179 0 -0.078681 -0.090345 0 3.966636 0
64
+ C C30 1 0.56869169 0.79832233 0.77389371 1 0.016881 0 -0.079467 -0.091096 0 3.970058 0
65
+ C C31 1 0.56865566 0.73871360 0.70524029 1 -0.036078 0 -0.078661 -0.0903 0 3.966558 0
66
+ C C32 1 0.06869301 0.29832297 0.72610673 1 0.016825 0 -0.079526 -0.091179 0 3.970059 0
67
+ C C33 1 0.06865553 0.23871435 0.79476011 1 -0.036209 0 -0.078633 -0.09029 0 3.966584 0
68
+ C C34 1 0.93131846 0.79832263 0.77389199 1 0.016682 0 -0.079489 -0.091063 0 3.969972 0
69
+ C C35 1 0.93134814 0.73871473 0.70523915 1 -0.036067 0 -0.078677 -0.09034 0 3.966761 0
70
+ C C36 1 0.56868978 0.70167612 0.27389271 1 0.016848 0 -0.079474 -0.091107 0 3.96998 0
71
+ C C37 1 0.56865110 0.76128474 0.20523875 1 -0.036181 0 -0.078692 -0.090367 0 3.966752 0
72
+ C C38 1 0.43130742 0.20167706 0.22610517 1 0.016978 0 -0.079476 -0.091186 0 3.970117 0
73
+ C C39 1 0.43134494 0.26128579 0.29475859 1 -0.036326 0 -0.078633 -0.090253 0 3.966577 0
74
+ C C40 1 0.74999696 0.61100414 0.38378717 1 1.573966 0 0.269627 0.643432 0 4.092705 0
75
+ C C41 1 0.75000160 0.67245288 0.30897479 1 -0.049882 0 -0.010974 -0.037935 0 3.961774 0
76
+ C C42 1 0.75000805 0.86127216 0.09958791 1 1.576457 0 0.267752 0.640949 0 4.10058 0
77
+ C C43 1 0.74999443 0.79200067 0.17089178 1 -0.061476 0 -0.009089 -0.035126 0 3.961558 0
78
+ C C44 1 0.24998329 0.11100625 0.11621123 1 1.573901 0 0.269644 0.643487 0 4.092684 0
79
+ C C45 1 0.24999543 0.17245510 0.19102539 1 -0.049848 0 -0.011064 -0.037975 0 3.961781 0
80
+ C C46 1 0.25000499 0.36127306 0.40041357 1 1.576609 0 0.267808 0.641027 0 4.10057 0
81
+ C C47 1 0.24999731 0.29200065 0.32910732 1 -0.061415 0 -0.009135 -0.035215 0 3.961594 0
82
+ C C48 1 0.25000662 0.38899443 0.61621172 1 1.573993 0 0.269642 0.643462 0 4.092735 0
83
+ C C49 1 0.24999900 0.32754570 0.69102525 1 -0.049886 0 -0.010943 -0.03786 0 3.961679 0
84
+ C C50 1 0.24999554 0.13872887 0.90041156 1 1.576349 0 0.267694 0.640887 0 4.100544 0
85
+ C C51 1 0.25000468 0.20799954 0.82910710 1 -0.061497 0 -0.009112 -0.035102 0 3.961554 0
86
+ C C52 1 0.75001432 0.88899559 0.88379056 1 1.573824 0 0.269656 0.643512 0 4.092668 0
87
+ C C53 1 0.75000367 0.82754593 0.80897523 1 -0.049796 0 -0.01098 -0.037978 0 3.961636 0
88
+ C C54 1 0.74999711 0.63872961 0.59958821 1 1.576603 0 0.267726 0.640941 0 4.100535 0
89
+ C C55 1 0.75000330 0.70799629 0.67089388 1 -0.061486 0 -0.0091 -0.035127 0 3.961534 0
90
+ O O56 1 0.91930164 0.88862531 0.07205271 1 -1.259827 0 -0.236712 -0.595805 0 2.351475 0
91
+ O O57 1 0.91926952 0.58760069 0.41315258 1 -1.263455 0 -0.235348 -0.595686 0 2.351171 0
92
+ O O58 1 0.08068766 0.38862515 0.42794705 1 -1.259822 0 -0.236727 -0.59592 0 2.351298 0
93
+ O O59 1 0.08072404 0.08760166 0.08684754 1 -1.263699 0 -0.235336 -0.595685 0 2.351493 0
94
+ O O60 1 0.41931289 0.11137518 0.92794619 1 -1.259693 0 -0.236738 -0.595914 0 2.351163 0
95
+ O O61 1 0.41926735 0.41240062 0.58684632 1 -1.263586 0 -0.235333 -0.595703 0 2.351444 0
96
+ O O62 1 0.58069902 0.61137396 0.57205471 1 -1.259859 0 -0.236705 -0.595796 0 2.351278 0
97
+ O O63 1 0.58073282 0.91240072 0.91315596 1 -1.263325 0 -0.235333 -0.59574 0 2.351146 0
98
+ O O64 1 0.08069598 0.11137735 0.92794501 1 -1.259781 0 -0.236646 -0.595765 0 2.351381 0
99
+ O O65 1 0.08073257 0.41240115 0.58684689 1 -1.263477 0 -0.235362 -0.595714 0 2.351182 0
100
+ O O66 1 0.91930846 0.61137343 0.57205531 1 -1.259859 0 -0.236748 -0.595901 0 2.351226 0
101
+ O O67 1 0.91927507 0.91239855 0.91315366 1 -1.263594 0 -0.235362 -0.595717 0 2.351501 0
102
+ O O68 1 0.58068921 0.88862666 0.07205211 1 -1.259787 0 -0.236731 -0.595939 0 2.351197 0
103
+ O O69 1 0.58073325 0.58759959 0.41315140 1 -1.263489 0 -0.235343 -0.595688 0 2.35132 0
104
+ O O70 1 0.41930606 0.38862543 0.42794649 1 -1.259943 0 -0.236672 -0.595801 0 2.351503 0
105
+ O O71 1 0.41926330 0.08760113 0.08684466 1 -1.263209 0 -0.235338 -0.595758 0 2.351083 0
106
+ O O72 1 0.74999830 0.06598876 0.00516948 1 -1.420698 0 -0.448116 -0.995441 0 2.200392 0
107
+ O O73 1 0.24999664 0.56598843 0.49483294 1 -1.420716 0 -0.448124 -0.995493 0 2.200396 0
108
+ O O74 1 0.25000081 0.93401227 0.99483172 1 -1.42071 0 -0.448128 -0.995488 0 2.200372 0
109
+ O O75 1 0.75000098 0.43401178 0.50516768 1 -1.420702 0 -0.448116 -0.995465 0 2.200373 0
qmof_database/relaxed_structures/qmof-8a385b6.cif ADDED
@@ -0,0 +1,217 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C21(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.59222452
5
+ _cell_length_b 13.66407441
6
+ _cell_length_c 14.13580158
7
+ _cell_angle_alpha 94.55539631
8
+ _cell_angle_beta 104.88296714
9
+ _cell_angle_gamma 102.21307572
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C21(NO3)2
12
+ _chemical_formula_sum 'Zn4 H64 C84 N8 O24'
13
+ _cell_volume 2274.27532816
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 0.19162484 0.34356916 0.58958591 1 1.246251 0 0.698458 0.758813 0 2.401564 0
35
+ Zn Zn1 1 0.80837637 0.65642594 0.41041182 1 1.246201 0 0.698432 0.758748 0 2.401615 0
36
+ Zn Zn2 1 0.72936545 0.22319898 0.94536149 1 1.237265 0 0.692374 0.742522 0 2.398069 0
37
+ Zn Zn3 1 0.27063533 0.77680373 0.05463869 1 1.237499 0 0.692423 0.742569 0 2.398198 0
38
+ H H4 1 0.01520779 0.18823589 0.27810794 1 0.106248 0 0.106015 0.125903 0 0.986649 0
39
+ H H5 1 0.98479685 0.81175170 0.72189660 1 0.105845 0 0.10603 0.125885 0 0.986615 0
40
+ H H6 1 0.88510913 0.35603387 0.26449274 1 0.075259 0 0.099589 0.110208 0 1.030374 0
41
+ H H7 1 0.11488731 0.64394854 0.73551506 1 0.075115 0 0.099578 0.110198 0 1.030356 0
42
+ H H8 1 0.25230791 0.98601187 0.63837263 1 0.136816 0 0.109521 0.136085 0 0.995586 0
43
+ H H9 1 0.74769457 0.01399553 0.36164030 1 0.136797 0 0.109498 0.136044 0 0.995598 0
44
+ H H10 1 0.59254421 0.96877990 0.63804984 1 0.07496 0 0.109316 0.136536 0 1.007579 0
45
+ H H11 1 0.40745210 0.03122131 0.36194770 1 0.075011 0 0.109306 0.13653 0 1.007594 0
46
+ H H12 1 0.50970248 0.25826660 0.67005580 1 0.075664 0 0.104106 0.125087 0 1.033772 0
47
+ H H13 1 0.49029920 0.74173692 0.32994891 1 0.075733 0 0.104093 0.125078 0 1.033863 0
48
+ H H14 1 0.52487437 0.81880809 0.69064940 1 0.085836 0 0.10808 0.080262 0 0.983014 0
49
+ H H15 1 0.47512340 0.18119454 0.30934152 1 0.085698 0 0.10815 0.080432 0 0.983008 0
50
+ H H16 1 0.48809400 0.80946962 0.55921174 1 0.085395 0 0.110341 0.087296 0 0.969435 0
51
+ H H17 1 0.51188928 0.19053164 0.44077965 1 0.085315 0 0.110343 0.087328 0 0.969463 0
52
+ H H18 1 0.22101471 0.71948059 0.57225307 1 0.119398 0 0.112946 0.125461 0 1.018568 0
53
+ H H19 1 0.77897587 0.28051541 0.42774766 1 0.119501 0 0.112963 0.125521 0 1.018698 0
54
+ H H20 1 0.12346022 0.53832336 0.55596855 1 0.166184 0 0.121001 0.107654 0 1.032754 0
55
+ H H21 1 0.87653591 0.46166881 0.44403196 1 0.166199 0 0.12101 0.107601 0 1.032925 0
56
+ H H22 1 0.42901918 0.45616837 0.64921836 1 0.126037 0 0.123159 0.102029 0 0.99295 0
57
+ H H23 1 0.57098673 0.54383810 0.35078406 1 0.126173 0 0.123156 0.102026 0 0.992898 0
58
+ H H24 1 0.54007214 0.63377963 0.65974184 1 0.077764 0 0.116465 0.13086 0 0.971976 0
59
+ H H25 1 0.45992204 0.36622619 0.34025897 1 0.077705 0 0.116432 0.130693 0 0.971895 0
60
+ H H26 1 0.71325629 0.30391199 0.73915313 1 0.113034 0 0.107273 0.088306 0 1.020664 0
61
+ H H27 1 0.28674715 0.69609366 0.26084224 1 0.112985 0 0.107319 0.088451 0 1.020564 0
62
+ H H28 1 0.65853508 0.29059551 0.60786155 1 0.059688 0 0.108013 0.083999 0 0.973424 0
63
+ H H29 1 0.34146406 0.70940334 0.39213091 1 0.05977 0 0.108048 0.084032 0 0.973358 0
64
+ H H30 1 0.87840426 0.44193843 0.72268760 1 0.104027 0 0.120056 0.13818 0 0.96518 0
65
+ H H31 1 0.12159802 0.55805961 0.27730350 1 0.104455 0 0.120001 0.13812 0 0.965393 0
66
+ H H32 1 0.07124838 0.47046207 0.69916372 1 0.120118 0 0.121967 0.08749 0 1.004866 0
67
+ H H33 1 0.92875368 0.52953521 0.30082728 1 0.120023 0 0.121914 0.087394 0 1.005055 0
68
+ H H34 1 0.01636226 0.17153792 0.57830455 1 0.137137 0 0.125439 0.107117 0 0.986123 0
69
+ H H35 1 0.98363633 0.82845422 0.42169659 1 0.137318 0 0.125401 0.107044 0 0.98601 0
70
+ H H36 1 0.81760229 0.13133767 0.59203166 1 0.128825 0 0.114426 0.127933 0 0.995115 0
71
+ H H37 1 0.18239793 0.86865970 0.40796524 1 0.128957 0 0.11448 0.128017 0 0.995011 0
72
+ H H38 1 0.66409976 0.57963540 0.87445567 1 0.087251 0 0.104654 0.127313 0 1.004826 0
73
+ H H39 1 0.33590424 0.42036732 0.12554746 1 0.087298 0 0.104674 0.127355 0 1.004866 0
74
+ H H40 1 0.32257927 0.59717729 0.87096877 1 0.113829 0 0.109874 0.146727 0 1.029185 0
75
+ H H41 1 0.67742247 0.40282841 0.12902829 1 0.113659 0 0.109897 0.146776 0 1.029198 0
76
+ H H42 1 0.41491542 0.31022185 0.87147088 1 0.059223 0 0.103582 0.122713 0 1.028977 0
77
+ H H43 1 0.58508431 0.68978316 0.12853059 1 0.059159 0 0.103613 0.122752 0 1.028944 0
78
+ H H44 1 0.42788549 0.75004592 0.94532864 1 0.115094 0 0.111308 0.097233 0 1.011166 0
79
+ H H45 1 0.57212247 0.24995986 0.05468063 1 0.115035 0 0.111216 0.097093 0 1.011151 0
80
+ H H46 1 0.38505363 0.74725330 0.81524551 1 0.08661 0 0.106609 0.085727 0 0.983024 0
81
+ H H47 1 0.61494465 0.25275029 0.18476188 1 0.086782 0 0.10661 0.085687 0 0.982917 0
82
+ H H48 1 0.68905964 0.84375992 0.94798870 1 0.122679 0 0.113211 0.125068 0 1.005093 0
83
+ H H49 1 0.31094315 0.15624347 0.05200708 1 0.12237 0 0.113249 0.125148 0 1.005305 0
84
+ H H50 1 0.78849209 0.02799519 0.97749891 1 0.143611 0 0.122216 0.104555 0 1.006197 0
85
+ H H51 1 0.21151393 0.97201041 0.02249358 1 0.143613 0 0.122183 0.104512 0 1.006374 0
86
+ H H52 1 0.48782307 0.11015694 0.86389837 1 0.127439 0 0.12293 0.101847 0 0.994684 0
87
+ H H53 1 0.51217818 0.88984423 0.13609972 1 0.127531 0 0.122861 0.101732 0 0.994335 0
88
+ H H54 1 0.37421419 0.93173811 0.84174149 1 0.130554 0 0.117785 0.136995 0 0.970596 0
89
+ H H55 1 0.62579236 0.06826844 0.15826676 1 0.130559 0 0.117726 0.136975 0 0.970303 0
90
+ H H56 1 0.27400146 0.28832671 0.94236662 1 0.07018 0 0.107743 0.084282 0 0.980222 0
91
+ H H57 1 0.72599794 0.71167979 0.05763273 1 0.070307 0 0.10775 0.084279 0 0.98028 0
92
+ H H58 1 0.21569235 0.25768809 0.81080836 1 0.103457 0 0.106774 0.090311 0 1.026506 0
93
+ H H59 1 0.78430965 0.74231310 0.18919205 1 0.103485 0 0.106771 0.090332 0 1.026506 0
94
+ H H60 1 0.11787054 0.43240000 0.97005652 1 0.117518 0 0.115895 0.136307 0 1.001909 0
95
+ H H61 1 0.88213555 0.56759593 0.02995029 1 0.117602 0 0.115919 0.136353 0 1.001904 0
96
+ H H62 1 0.91762934 0.39203968 0.98208907 1 0.132562 0 0.121994 0.09937 0 0.997258 0
97
+ H H63 1 0.08238073 0.60796235 0.01792407 1 0.132586 0 0.122014 0.099388 0 0.997258 0
98
+ H H64 1 0.85096107 0.10285032 0.83300298 1 0.08572 0 0.120451 0.085036 0 0.988616 0
99
+ H H65 1 0.14903120 0.89715696 0.16699318 1 0.085703 0 0.120405 0.084972 0 0.988628 0
100
+ H H66 1 0.04578823 0.13144751 0.81166118 1 0.114888 0 0.120446 0.139563 0 0.968975 0
101
+ H H67 1 0.95419996 0.86855896 0.18832681 1 0.114421 0 0.120399 0.139512 0 0.968987 0
102
+ C C68 1 0.05174272 0.31153637 0.40253986 1 1.567995 0 0.184537 0.591706 0 4.242946 0
103
+ C C69 1 0.94825560 0.68844897 0.59746152 1 1.567449 0 0.184526 0.591526 0 4.242702 0
104
+ C C70 1 0.99079019 0.25615862 0.30157943 1 -0.057237 0 -0.08435 -0.164999 0 3.900225 0
105
+ C C71 1 0.00920612 0.74382520 0.69841993 1 -0.055965 0 -0.084391 -0.164922 0 3.900309 0
106
+ C C72 1 0.90904419 0.28812546 0.24028258 1 -0.081389 0 -0.094559 -0.186504 0 3.932178 0
107
+ C C73 1 0.09094931 0.71185987 0.75971473 1 -0.081614 0 -0.094553 -0.186584 0 3.932201 0
108
+ C C74 1 0.85088665 0.23732236 0.13756188 1 1.557369 0 0.186231 0.595363 0 4.240005 0
109
+ C C75 1 0.14910739 0.76266224 0.86243766 1 1.553752 0 0.186312 0.595474 0 4.239875 0
110
+ C C76 1 0.28845272 0.18904497 0.65594500 1 1.576336 0 0.199647 0.572882 0 4.201565 0
111
+ C C77 1 0.71154727 0.81095858 0.34406070 1 1.57704 0 0.199632 0.572885 0 4.201643 0
112
+ C C78 1 0.37365033 0.12743791 0.65256480 1 0.034138 0 -0.017029 0.024192 0 4.006627 0
113
+ C C79 1 0.62634822 0.87256422 0.34744682 1 0.033898 0 -0.017009 0.024223 0 4.006764 0
114
+ C C80 1 0.33918120 0.02247287 0.64171861 1 -0.034873 0 -0.10915 -0.250617 0 3.978634 0
115
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116
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117
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118
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119
+ C C85 1 0.47038550 0.98868462 0.35765299 1 0.067512 0 -0.125655 -0.343896 0 3.99341 0
120
+ C C86 1 0.56293212 0.11747484 0.65538389 1 0.344687 0 0.076317 0.273492 0 4.106015 0
121
+ C C87 1 0.43707000 0.88253019 0.34462031 1 0.344694 0 0.076359 0.273501 0 4.106043 0
122
+ C C88 1 0.48586334 0.17614566 0.65932068 1 0.001929 0 -0.121335 -0.277719 0 4.014721 0
123
+ C C89 1 0.51413316 0.82385716 0.34068409 1 0.001932 0 -0.121318 -0.277732 0 4.014975 0
124
+ C C90 1 0.45285301 0.79922811 0.62291403 1 0.392073 0 -0.05375 -0.017744 0 3.911885 0
125
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126
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127
+ C C93 1 0.61091688 0.30866474 0.38516020 1 0.025904 0 0.007215 0.12185 0 3.962421 0
128
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129
+ C C95 1 0.72927335 0.33647175 0.41248024 1 -0.136613 0 -0.084797 -0.177569 0 3.937126 0
130
+ C C96 1 0.21558088 0.56251981 0.58010459 1 0.524784 0 0.054918 0.100982 0 3.914107 0
131
+ C C97 1 0.78442576 0.43748366 0.41989996 1 0.524724 0 0.054938 0.101066 0 3.913502 0
132
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133
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134
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145
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146
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152
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155
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156
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159
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160
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166
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167
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168
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169
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170
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171
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+ C C140 1 0.21445830 0.30556448 0.87696266 1 0.429872 0 -0.057739 -0.03483 0 3.891378 0
175
+ C C141 1 0.78554009 0.69443822 0.12303480 1 0.429457 0 -0.057789 -0.034863 0 3.891498 0
176
+ C C142 1 0.09741685 0.28465320 0.88958479 1 -0.023993 0 0.01704 0.145608 0 3.938306 0
177
+ C C143 1 0.90258112 0.71535103 0.11041335 1 -0.023734 0 0.017079 0.145656 0 3.938283 0
178
+ C C144 1 0.06093140 0.35848797 0.93881101 1 0.018337 0 -0.077521 -0.171747 0 3.912615 0
179
+ C C145 1 0.93907068 0.64151099 0.06119282 1 0.018311 0 -0.077603 -0.171884 0 3.912611 0
180
+ C C146 1 0.95104989 0.33668576 0.94645988 1 0.443935 0 0.053553 0.107086 0 3.922163 0
181
+ C C147 1 0.04895643 0.66331700 0.05354809 1 0.444042 0 0.053554 0.107034 0 3.922028 0
182
+ C C148 1 0.91303669 0.17444377 0.86308526 1 0.541368 0 0.050988 0.099599 0 3.962519 0
183
+ C C149 1 0.08696162 0.82556117 0.13690876 1 0.541449 0 0.051089 0.099708 0 3.962247 0
184
+ C C150 1 0.02160552 0.19064406 0.85184322 1 -0.06992 0 -0.076881 -0.178418 0 3.928029 0
185
+ C C151 1 0.97839195 0.80936088 0.14815129 1 -0.069544 0 -0.076865 -0.178415 0 3.927905 0
186
+ N N152 1 0.27294330 0.49052441 0.60158537 1 -1.263957 0 -0.334611 -0.233754 0 3.583197 0
187
+ N N153 1 0.72706080 0.50947827 0.39841425 1 -1.264124 0 -0.334629 -0.233727 0 3.583222 0
188
+ N N154 1 0.05059132 0.32217659 0.63739885 1 -1.268422 0 -0.333042 -0.238853 0 3.600337 0
189
+ N N155 1 0.94940661 0.67782158 0.36259892 1 -1.268862 0 -0.332981 -0.238948 0 3.600577 0
190
+ N N156 1 0.64212297 0.07502607 0.92015459 1 -1.263986 0 -0.333629 -0.239596 0 3.58698 0
191
+ N N157 1 0.35787814 0.92497431 0.07984130 1 -1.26397 0 -0.333668 -0.239676 0 3.586839 0
192
+ N N158 1 0.87764200 0.24626093 0.90878309 1 -1.270836 0 -0.333216 -0.236663 0 3.609436 0
193
+ N N159 1 0.12236410 0.75374327 0.09121924 1 -1.27122 0 -0.333288 -0.236611 0 3.609248 0
194
+ O O160 1 0.12840521 0.27050627 0.45299467 1 -1.157865 0 -0.350239 -0.561568 0 2.237801 0
195
+ O O161 1 0.87159670 0.72948668 0.54701302 1 -1.158159 0 -0.350195 -0.561441 0 2.237522 0
196
+ O O162 1 0.02847715 0.39068228 0.43382435 1 -1.184735 0 -0.326807 -0.56653 0 2.138604 0
197
+ O O163 1 0.97152845 0.60930525 0.56617618 1 -1.184252 0 -0.326789 -0.566443 0 2.138503 0
198
+ O O164 1 0.78351005 0.28676031 0.08574284 1 -1.168622 0 -0.344627 -0.571234 0 2.295644 0
199
+ O O165 1 0.21649140 0.71323723 0.91426713 1 -1.165508 0 -0.344623 -0.571284 0 2.295872 0
200
+ O O166 1 0.86764881 0.15593391 0.10478963 1 -1.181072 0 -0.33962 -0.57097 0 2.095913 0
201
+ O O167 1 0.13235775 0.84405659 0.89520778 1 -1.180806 0 -0.339706 -0.571026 0 2.095644 0
202
+ O O168 1 0.31879897 0.28220315 0.64060485 1 -1.178717 0 -0.343091 -0.563228 0 2.334109 0
203
+ O O169 1 0.68120455 0.71780111 0.35940037 1 -1.179197 0 -0.343102 -0.563236 0 2.334099 0
204
+ O O170 1 0.19669280 0.14986180 0.67185023 1 -1.180237 0 -0.333094 -0.565161 0 2.11096 0
205
+ O O171 1 0.80330845 0.85014021 0.32815428 1 -1.180202 0 -0.333072 -0.56515 0 2.110941 0
206
+ O O172 1 0.60248678 0.28529041 0.89368588 1 -1.181002 0 -0.341364 -0.564181 0 2.339412 0
207
+ O O173 1 0.39750889 0.71471157 0.10631225 1 -1.181049 0 -0.341314 -0.564128 0 2.339296 0
208
+ O O174 1 0.73421886 0.42111353 0.88277050 1 -1.183656 0 -0.332461 -0.56674 0 2.112653 0
209
+ O O175 1 0.26578528 0.57888998 0.11723484 1 -1.184126 0 -0.332456 -0.5668 0 2.112678 0
210
+ O O176 1 0.37650276 0.86213204 0.62520134 1 -1.082152 0 -0.177455 -0.199982 0 2.579409 0
211
+ O O177 1 0.62348985 0.13786852 0.37480159 1 -1.081855 0 -0.177395 -0.199852 0 2.579344 0
212
+ O O178 1 0.67524678 0.15623988 0.66418949 1 -1.098668 0 -0.181331 -0.206626 0 2.571951 0
213
+ O O179 1 0.32475665 0.84376054 0.33581124 1 -1.098585 0 -0.181421 -0.206733 0 2.571793 0
214
+ O O180 1 0.53530693 0.70222371 0.87167528 1 -1.093947 0 -0.184828 -0.217702 0 2.576096 0
215
+ O O181 1 0.46469701 0.29778123 0.12832372 1 -1.094009 0 -0.184855 -0.217797 0 2.576289 0
216
+ O O182 1 0.24703650 0.41073512 0.86862396 1 -1.079164 0 -0.178125 -0.200674 0 2.551243 0
217
+ O O183 1 0.75296342 0.58926374 0.13137012 1 -1.079127 0 -0.178051 -0.200675 0 2.55118 0
qmof_database/relaxed_structures/qmof-8c0a960.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LaH16C9O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.95040007
5
+ _cell_length_b 9.83979717
6
+ _cell_length_c 10.35220480
7
+ _cell_angle_alpha 68.65885744
8
+ _cell_angle_beta 78.19138540
9
+ _cell_angle_gamma 58.70068440
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LaH16C9O8
12
+ _chemical_formula_sum 'La2 H32 C18 O16'
13
+ _cell_volume 725.47552986
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
+ La La0 1 0.77456936 0.95960845 0.00488123 1 0 2.08841 0 1.710672 0 0 1.961372 0 2.213874 0 0 2.064984 0 2.116648 0 0 1.363696 1.883642 0 2.282141 0
49
+ La La1 1 0.22542133 0.04037634 0.99512448 1 0 2.088438 0 1.710497 0 0 1.961382 0 2.213716 0 0 2.064987 0 2.116514 0 0 1.363599 1.883641 0 2.282006 0
50
+ H H2 1 0.69877604 0.84943995 0.59835669 1 0 0.103849 0 0.928153 0 0 0.120026 0 0.985104 0 0 0.122349 0 0.983751 0 0 0.10037 0.118239 0 0.986518 0
51
+ H H3 1 0.30119306 0.15054821 0.40165939 1 0 0.103884 0 0.927987 0 0 0.119996 0 0.985011 0 0 0.122357 0 0.983618 0 0 0.100399 0.118211 0 0.986419 0
52
+ H H4 1 0.49353790 0.02679281 0.60931752 1 0 0.11056 0 0.929001 0 0 0.127263 0 0.987431 0 0 0.129104 0 0.986769 0 0 0.108033 0.126171 0 0.988075 0
53
+ H H5 1 0.50643914 0.97322204 0.39068253 1 0 0.110507 0 0.929202 0 0 0.127226 0 0.987598 0 0 0.129066 0 0.986948 0 0 0.108013 0.126134 0 0.988243 0
54
+ H H6 1 0.36531178 0.85013054 0.75209469 1 0 0.069736 0 0.955593 0 0 0.085529 0 1.021465 0 0 0.085898 0 1.023053 0 0 0.099234 0.085232 0 1.020363 0
55
+ H H7 1 0.63470197 0.14986190 0.24793152 1 0 0.069742 0 0.955494 0 0 0.08555 0 1.02139 0 0 0.085913 0 1.022976 0 0 0.099276 0.085255 0 1.020286 0
56
+ H H8 1 0.44542278 0.81128177 0.59239173 1 0 0.058295 0 0.944597 0 0 0.077709 0 1.004737 0 0 0.078208 0 1.005184 0 0 0.089799 0.077248 0 1.004502 0
57
+ H H9 1 0.55454476 0.18872172 0.40763379 1 0 0.05819 0 0.944565 0 0 0.07772 0 1.004635 0 0 0.07822 0 1.005067 0 0 0.089751 0.077252 0 1.004423 0
58
+ H H10 1 0.71787368 0.55418853 0.71221274 1 0 0.057343 0 0.922641 0 0 0.080901 0 0.973416 0 0 0.081335 0 0.974206 0 0 0.08909 0.080388 0 0.973152 0
59
+ H H11 1 0.28213450 0.44582205 0.28779343 1 0 0.057211 0 0.922625 0 0 0.08075 0 0.973465 0 0 0.081182 0 0.974254 0 0 0.089036 0.080235 0 0.973207 0
60
+ H H12 1 0.62601995 0.59521065 0.87178347 1 0 0.066664 0 0.943266 0 0 0.085442 0 1.004352 0 0 0.086722 0 1.004194 0 0 0.094206 0.084528 0 1.004417 0
61
+ H H13 1 0.37398006 0.40477384 0.12822016 1 0 0.066582 0 0.943241 0 0 0.085359 0 1.004368 0 0 0.08664 0 1.004208 0 0 0.094151 0.084445 0 1.004433 0
62
+ H H14 1 0.36902690 0.57548337 0.84519527 1 0 0.122892 0 0.917083 0 0 0.13908 0 0.974144 0 0 0.14208 0 0.972173 0 0 0.111668 0.136765 0 0.9759 0
63
+ H H15 1 0.63095541 0.42450272 0.15484206 1 0 0.122976 0 0.917065 0 0 0.139125 0 0.974128 0 0 0.14212 0 0.972162 0 0 0.11169 0.136839 0 0.975845 0
64
+ H H16 1 0.45066118 0.53900445 0.68382772 1 0 0.101713 0 0.915493 0 0 0.119037 0 0.967642 0 0 0.12126 0 0.966573 0 0 0.100907 0.117364 0 0.968444 0
65
+ H H17 1 0.54935340 0.46099545 0.31616290 1 0 0.10171 0 0.915584 0 0 0.11904 0 0.967698 0 0 0.121242 0 0.966652 0 0 0.100912 0.117361 0 0.968502 0
66
+ H H18 1 0.18839761 0.84244690 0.35306339 1 0 0.109317 0 0.950393 0 0 0.119865 0 1.014989 0 0 0.122371 0 1.014313 0 0 0.102871 0.118144 0 1.015432 0
67
+ H H19 1 0.81160635 0.15758071 0.64692778 1 0 0.109314 0 0.950448 0 0 0.119711 0 1.01516 0 0 0.122211 0 1.014486 0 0 0.102769 0.117994 0 1.015606 0
68
+ H H20 1 0.06901566 0.74394200 0.46801320 1 0 0.100978 0 0.915763 0 0 0.117325 0 0.969033 0 0 0.119723 0 0.967567 0 0 0.098445 0.115509 0 0.970467 0
69
+ H H21 1 0.93097996 0.25606497 0.53198811 1 0 0.100943 0 0.915851 0 0 0.117282 0 0.969065 0 0 0.119676 0 0.967598 0 0 0.098448 0.115466 0 0.970499 0
70
+ H H22 1 0.93059527 0.12339593 0.35605200 1 0 0.077412 0 0.922226 0 0 0.097203 0 0.978402 0 0 0.098602 0 0.978155 0 0 0.096904 0.096096 0 0.978807 0
71
+ H H23 1 0.06939222 0.87662348 0.64394318 1 0 0.077428 0 0.922259 0 0 0.097256 0 0.97843 0 0 0.098651 0 0.978183 0 0 0.09697 0.096149 0 0.978835 0
72
+ H H24 1 0.82408698 0.01984761 0.48064075 1 0 0.057939 0 0.957728 0 0 0.075715 0 1.02247 0 0 0.076073 0 1.023473 0 0 0.088515 0.075427 0 1.021807 0
73
+ H H25 1 0.17591004 0.98017240 0.51934234 1 0 0.057928 0 0.957758 0 0 0.07575 0 1.022494 0 0 0.076098 0 1.02351 0 0 0.08859 0.075465 0 1.021826 0
74
+ H H26 1 0.79055895 0.69935070 0.25053622 1 0 0.425751 0 0.863294 0 0 0.403778 0 0.911763 0 0 0.413813 0 0.89697 0 0 0.307616 0.396532 0 0.922482 0
75
+ H H27 1 0.20944198 0.30064705 0.74945498 1 0 0.425945 0 0.863187 0 0 0.404034 0 0.911448 0 0 0.414079 0 0.896643 0 0 0.307719 0.396786 0 0.922165 0
76
+ H H28 1 0.63644008 0.71161989 0.18513526 1 0 0.430377 0 0.874473 0 0 0.400631 0 0.936032 0 0 0.411962 0 0.919798 0 0 0.297076 0.392491 0 0.947689 0
77
+ H H29 1 0.36356279 0.28837894 0.81485242 1 0 0.4303 0 0.874574 0 0 0.4006 0 0.936064 0 0 0.411934 0 0.919824 0 0 0.297023 0.392459 0 0.947721 0
78
+ H H30 1 0.17040919 0.67899877 0.02922389 1 0 0.433355 0 0.875226 0 0 0.398101 0 0.946915 0 0 0.410006 0 0.929756 0 0 0.298931 0.389564 0 0.959205 0
79
+ H H31 1 0.82959618 0.32098917 0.97077496 1 0 0.433341 0 0.875261 0 0 0.398095 0 0.94694 0 0 0.409998 0 0.929784 0 0 0.298934 0.389556 0 0.959233 0
80
+ H H32 1 0.05535772 0.58527487 0.07920216 1 0 0.435864 0 0.817425 0 0 0.41963 0 0.870543 0 0 0.428248 0 0.85817 0 0 0.328847 0.413344 0 0.877412 0
81
+ H H33 1 0.94463082 0.41472700 0.92079118 1 0 0.435893 0 0.817336 0 0 0.419668 0 0.870434 0 0 0.428287 0 0.858097 0 0 0.328863 0.413381 0 0.877305 0
82
+ C C34 1 0.63530022 0.89721400 0.79304011 1 0 0.729266 0 3.821017 0 0 0.689591 0 4.118013 0 0 0.724766 0 4.111889 0 0 0.219664 0.665436 0 4.120295 0
83
+ C C35 1 0.36472633 0.10278587 0.20695767 1 0 0.728774 0 3.821642 0 0 0.689248 0 4.118424 0 0 0.724424 0 4.112315 0 0 0.219616 0.665092 0 4.120703 0
84
+ C C36 1 0.58209001 0.89502524 0.66461677 1 0 -0.272927 0 3.682295 0 0 -0.314481 0 3.937966 0 0 -0.319661 0 3.944855 0 0 -0.160664 -0.311092 0 3.933349 0
85
+ C C37 1 0.41789203 0.10498490 0.33539489 1 0 -0.272702 0 3.682218 0 0 -0.314262 0 3.93792 0 0 -0.319489 0 3.944817 0 0 -0.160564 -0.310871 0 3.933309 0
86
+ C C38 1 0.48624972 0.79614750 0.69231876 1 0 -0.083187 0 3.699602 0 0 -0.125071 0 3.964875 0 0 -0.125504 0 3.979713 0 0 -0.161531 -0.124483 0 3.954442 0
87
+ C C39 1 0.51375431 0.20383616 0.30769916 1 0 -0.083025 0 3.699131 0 0 -0.125041 0 3.964591 0 0 -0.125448 0 3.979414 0 0 -0.161505 -0.124468 0 3.954177 0
88
+ C C40 1 0.59349451 0.61056741 0.76873673 1 0 -0.080759 0 3.694895 0 0 -0.122731 0 3.956866 0 0 -0.123077 0 3.970748 0 0 -0.164618 -0.122301 0 3.947038 0
89
+ C C41 1 0.40650304 0.38940990 0.23127357 1 0 -0.080431 0 3.694687 0 0 -0.122462 0 3.956774 0 0 -0.122814 0 3.970638 0 0 -0.164514 -0.122038 0 3.946952 0
90
+ C C42 1 0.49059829 0.52041804 0.78521385 1 0 -0.267162 0 3.675996 0 0 -0.30367 0 3.929417 0 0 -0.30891 0 3.93635 0 0 -0.160602 -0.300306 0 3.924953 0
91
+ C C43 1 0.50937675 0.47956989 0.21479960 1 0 -0.267419 0 3.676368 0 0 -0.303791 0 3.929708 0 0 -0.309006 0 3.93664 0 0 -0.160643 -0.300422 0 3.925203 0
92
+ C C44 1 0.58611786 0.33527786 0.85991250 1 0 0.711429 0 3.806854 0 0 0.662548 0 4.109254 0 0 0.696036 0 4.104515 0 0 0.218203 0.639796 0 4.111438 0
93
+ C C45 1 0.41387849 0.66471170 0.14009083 1 0 0.711562 0 3.806659 0 0 0.662628 0 4.109064 0 0 0.696113 0 4.104322 0 0 0.218243 0.639866 0 4.111256 0
94
+ C C46 1 0.96559435 0.88653188 0.26421021 1 0 0.726646 0 3.828407 0 0 0.683921 0 4.130176 0 0 0.718809 0 4.123867 0 0 0.220832 0.6598 0 4.133644 0
95
+ C C47 1 0.03440629 0.11347088 0.73578124 1 0 0.726978 0 3.82777 0 0 0.683957 0 4.129891 0 0 0.718842 0 4.123578 0 0 0.220824 0.659834 0 4.133362 0
96
+ C C48 1 0.05725556 0.85788400 0.38623136 1 0 -0.272633 0 3.671623 0 0 -0.311302 0 3.925645 0 0 -0.316909 0 3.932281 0 0 -0.163712 -0.307282 0 3.921029 0
97
+ C C49 1 0.94274918 0.14211985 0.61375822 1 0 -0.272637 0 3.671857 0 0 -0.310949 0 3.925762 0 0 -0.316549 0 3.932409 0 0 -0.16357 -0.306937 0 3.921151 0
98
+ C C50 1 0.95256371 0.00870865 0.44180508 1 0 -0.07702 0 3.665423 0 0 -0.118851 0 3.929318 0 0 -0.119287 0 3.943027 0 0 -0.158888 -0.1183 0 3.919764 0
99
+ C C51 1 0.04743707 0.99130283 0.55818626 1 0 -0.076986 0 3.66558 0 0 -0.119045 0 3.92958 0 0 -0.119468 0 3.943275 0 0 -0.159082 -0.118495 0 3.920032 0
100
+ O O52 1 0.78659738 0.87608076 0.79805199 1 0 -0.651747 0 1.918782 0 0 -0.608072 0 2.154064 0 0 -0.639306 0 2.145641 0 0 -0.367277 -0.585666 0 2.158794 0
101
+ O O53 1 0.21343554 0.12392846 0.20193207 1 0 -0.651549 0 1.919336 0 0 -0.607915 0 2.154564 0 0 -0.639152 0 2.146149 0 0 -0.36726 -0.585509 0 2.15929 0
102
+ O O54 1 0.52407233 0.92599850 0.89368181 1 0 -0.760302 0 2.035246 0 0 -0.712106 0 2.302044 0 0 -0.750905 0 2.296387 0 0 -0.405671 -0.683503 0 2.304307 0
103
+ O O55 1 0.47596835 0.07399745 0.10632032 1 0 -0.760289 0 2.035498 0 0 -0.712076 0 2.302081 0 0 -0.750873 0 2.296419 0 0 -0.405807 -0.683473 0 2.304345 0
104
+ O O56 1 0.57110347 0.23509948 0.81840095 1 0 -0.69306 0 2.009645 0 0 -0.637443 0 2.241634 0 0 -0.668463 0 2.233639 0 0 -0.35262 -0.615442 0 2.246482 0
105
+ O O57 1 0.42890460 0.76489554 0.18158833 1 0 -0.693061 0 2.009482 0 0 -0.637458 0 2.241537 0 0 -0.668488 0 2.233568 0 0 -0.352633 -0.615452 0 2.246377 0
106
+ O O58 1 0.67949382 0.27775483 0.96495285 1 0 -0.675668 0 2.009998 0 0 -0.616755 0 2.24912 0 0 -0.648577 0 2.243108 0 0 -0.336874 -0.594114 0 2.252473 0
107
+ O O59 1 0.32052345 0.72224240 0.03503447 1 0 -0.675773 0 2.010024 0 0 -0.61677 0 2.249067 0 0 -0.648591 0 2.243054 0 0 -0.336871 -0.594128 0 2.252422 0
108
+ O O60 1 0.85272498 0.83984233 0.28122433 1 0 -0.694368 0 1.937657 0 0 -0.647175 0 2.169629 0 0 -0.676503 0 2.158998 0 0 -0.351055 -0.626546 0 2.176514 0
109
+ O O61 1 0.14728012 0.16015647 0.71876403 1 0 -0.6946 0 1.937475 0 0 -0.647329 0 2.169608 0 0 -0.676659 0 2.158977 0 0 -0.35105 -0.626698 0 2.176492 0
110
+ O O62 1 0.99635549 0.96736019 0.14186796 1 0 -0.75011 0 2.020136 0 0 -0.696375 0 2.28179 0 0 -0.735437 0 2.276708 0 0 -0.403988 -0.667721 0 2.284028 0
111
+ O O63 1 0.00364949 0.03264891 0.85812946 1 0 -0.750189 0 2.019841 0 0 -0.696352 0 2.281598 0 0 -0.735413 0 2.276517 0 0 -0.403977 -0.667699 0 2.283836 0
112
+ O O64 1 0.75958502 0.69119312 0.16904386 1 0 -0.871737 0 1.80024 0 0 -0.825992 0 1.956697 0 0 -0.850465 0 1.924925 0 0 -0.624749 -0.808261 0 1.978934 0
113
+ O O65 1 0.24041717 0.30880700 0.83094443 1 0 -0.871885 0 1.800218 0 0 -0.826251 0 1.956406 0 0 -0.850733 0 1.924617 0 0 -0.624789 -0.808514 0 1.978657 0
114
+ O O66 1 0.05848013 0.68527246 0.01684558 1 0 -0.867087 0 1.834127 0 0 -0.824641 0 2.027075 0 0 -0.849334 0 1.995046 0 0 -0.622594 -0.80669 0 2.047397 0
115
+ O O67 1 0.94152416 0.31472281 0.98314798 1 0 -0.867132 0 1.834076 0 0 -0.824677 0 2.026994 0 0 -0.849367 0 1.994999 0 0 -0.622624 -0.806727 0 2.047332 0
qmof_database/relaxed_structures/qmof-8c21d01.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH5C6NCl
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.68195900
5
+ _cell_length_b 10.57488388
6
+ _cell_length_c 14.99201968
7
+ _cell_angle_alpha 89.99992812
8
+ _cell_angle_beta 90.00024218
9
+ _cell_angle_gamma 94.63733185
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH5C6NCl
12
+ _chemical_formula_sum 'Cu4 H20 C24 N4 Cl4'
13
+ _cell_volume 581.82270614
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.76415690 0.06220444 0.43773194 1 0 0.400124 0 1.959986 0 0 0.305472 0 2.45634 0 0 0.310036 0 2.40284 0 0 0.348471 0.305067 0 2.490654 0
49
+ Cu Cu1 1 0.23584516 0.43779859 0.93773083 1 0 0.40007 0 1.960034 0 0 0.305442 0 2.456371 0 0 0.309998 0 2.40288 0 0 0.348474 0.305038 0 2.490702 0
50
+ Cu Cu2 1 0.23583226 0.93779528 0.56226952 1 0 0.400107 0 1.959973 0 0 0.305469 0 2.456344 0 0 0.310041 0 2.402853 0 0 0.34851 0.305069 0 2.490669 0
51
+ Cu Cu3 1 0.76416648 0.56220386 0.06226663 1 0 0.400113 0 1.9599 0 0 0.305473 0 2.45625 0 0 0.310091 0 2.402773 0 0 0.34849 0.305073 0 2.490594 0
52
+ H H4 1 0.76468975 0.87273094 0.00922761 1 0 0.095057 0 0.980582 0 0 0.104848 0 1.045895 0 0 0.107925 0 1.044884 0 0 0.090006 0.102623 0 1.046535 0
53
+ H H5 1 0.23530272 0.62726829 0.50922544 1 0 0.095035 0 0.980591 0 0 0.10481 0 1.045928 0 0 0.107895 0 1.044907 0 0 0.089995 0.102585 0 1.046564 0
54
+ H H6 1 0.23530791 0.12726018 0.99077452 1 0 0.09514 0 0.980639 0 0 0.104873 0 1.046002 0 0 0.10794 0 1.045007 0 0 0.090044 0.102678 0 1.046607 0
55
+ H H7 1 0.76469369 0.37273803 0.49077403 1 0 0.095125 0 0.98058 0 0 0.10486 0 1.045951 0 0 0.107928 0 1.044951 0 0 0.090022 0.102657 0 1.046557 0
56
+ H H8 1 0.56758376 0.81238736 0.15167932 1 0 0.101143 0 0.973396 0 0 0.108807 0 1.043961 0 0 0.113122 0 1.041132 0 0 0.097425 0.105449 0 1.046487 0
57
+ H H9 1 0.43241885 0.68761070 0.65167731 1 0 0.101155 0 0.973409 0 0 0.108831 0 1.043946 0 0 0.113154 0 1.041109 0 0 0.097432 0.105473 0 1.046475 0
58
+ H H10 1 0.43241171 0.18760567 0.84832482 1 0 0.101202 0 0.973468 0 0 0.108882 0 1.043981 0 0 0.113201 0 1.041158 0 0 0.097463 0.105527 0 1.046505 0
59
+ H H11 1 0.56759551 0.31239174 0.34832216 1 0 0.101189 0 0.973396 0 0 0.108851 0 1.043949 0 0 0.113169 0 1.041124 0 0 0.097435 0.105492 0 1.046473 0
60
+ H H12 1 0.10831031 0.20328239 0.28943929 1 0 0.067333 0 0.970788 0 0 0.077518 0 1.038082 0 0 0.079688 0 1.036096 0 0 0.106752 0.075571 0 1.040279 0
61
+ H H13 1 0.89168914 0.29671989 0.78943969 1 0 0.067342 0 0.970788 0 0 0.077523 0 1.038081 0 0 0.079692 0 1.036095 0 0 0.106757 0.075575 0 1.040279 0
62
+ H H14 1 0.89168918 0.79671537 0.71056151 1 0 0.067374 0 0.970834 0 0 0.077515 0 1.038189 0 0 0.079683 0 1.036201 0 0 0.106748 0.075571 0 1.040387 0
63
+ H H15 1 0.10830894 0.70328263 0.21056044 1 0 0.067382 0 0.970811 0 0 0.077536 0 1.038141 0 0 0.079705 0 1.036151 0 0 0.106765 0.075591 0 1.04034 0
64
+ H H16 1 0.16996143 0.17828786 0.12623651 1 0 0.109805 0 0.960461 0 0 0.119442 0 1.022856 0 0 0.122749 0 1.022348 0 0 0.100667 0.116991 0 1.023341 0
65
+ H H17 1 0.83002651 0.32171183 0.62623615 1 0 0.109746 0 0.960394 0 0 0.119368 0 1.022817 0 0 0.122676 0 1.022304 0 0 0.100619 0.116914 0 1.023294 0
66
+ H H18 1 0.83002914 0.82170709 0.87376362 1 0 0.109798 0 0.960454 0 0 0.1194 0 1.022891 0 0 0.122709 0 1.022377 0 0 0.100654 0.116951 0 1.023372 0
67
+ H H19 1 0.16996151 0.67829359 0.37376265 1 0 0.10982 0 0.960445 0 0 0.119423 0 1.022878 0 0 0.122731 0 1.022366 0 0 0.100654 0.116974 0 1.023355 0
68
+ H H20 1 0.52471584 0.85433963 0.31599203 1 0 0.075864 0 0.954188 0 0 0.084889 0 1.019771 0 0 0.087664 0 1.017602 0 0 0.105387 0.082829 0 1.02147 0
69
+ H H21 1 0.47529016 0.64566105 0.81599010 1 0 0.075899 0 0.954215 0 0 0.084911 0 1.019799 0 0 0.087683 0 1.017632 0 0 0.105374 0.08285 0 1.021502 0
70
+ H H22 1 0.47526195 0.14565824 0.68401144 1 0 0.075954 0 0.954237 0 0 0.08498 0 1.019814 0 0 0.08775 0 1.017649 0 0 0.105414 0.082922 0 1.021503 0
71
+ H H23 1 0.52473452 0.35433943 0.18400870 1 0 0.075896 0 0.954211 0 0 0.084918 0 1.019808 0 0 0.087689 0 1.017642 0 0 0.105395 0.082864 0 1.021498 0
72
+ C C24 1 0.87508605 0.99073174 0.12412809 1 0 0.136541 0 3.793364 0 0 0.151251 0 4.020921 0 0 0.158697 0 4.040109 0 0 0.003806 0.146422 0 4.007703 0
73
+ C C25 1 0.12491175 0.50927018 0.62412523 1 0 0.136655 0 3.793399 0 0 0.151306 0 4.021038 0 0 0.158752 0 4.040228 0 0 0.003764 0.146477 0 4.00781 0
74
+ C C26 1 0.12490995 0.00926319 0.87587338 1 0 0.136758 0 3.793116 0 0 0.15142 0 4.020719 0 0 0.158867 0 4.039905 0 0 0.003859 0.146589 0 4.007509 0
75
+ C C27 1 0.87509202 0.49073326 0.37587224 1 0 0.136658 0 3.793073 0 0 0.151321 0 4.020685 0 0 0.158769 0 4.039864 0 0 0.003885 0.146491 0 4.007472 0
76
+ C C28 1 0.90558977 0.96266508 0.03014745 1 0 -0.090235 0 3.699141 0 0 -0.111283 0 3.950527 0 0 -0.112373 0 3.966277 0 0 -0.085352 -0.111239 0 3.940847 0
77
+ C C29 1 0.09442500 0.53733496 0.53014920 1 0 -0.090285 0 3.699216 0 0 -0.111311 0 3.950627 0 0 -0.11241 0 3.966376 0 0 -0.085328 -0.111265 0 3.94094 0
78
+ C C30 1 0.09441410 0.03732886 0.96985535 1 0 -0.090527 0 3.699314 0 0 -0.111545 0 3.950776 0 0 -0.112632 0 3.966532 0 0 -0.085417 -0.111519 0 3.941072 0
79
+ C C31 1 0.90560422 0.46267214 0.46985627 1 0 -0.090426 0 3.699136 0 0 -0.111426 0 3.950558 0 0 -0.112518 0 3.966325 0 0 -0.085389 -0.111399 0 3.94085 0
80
+ C C32 1 0.69011035 0.90053225 0.18043064 1 0 -0.170182 0 3.715272 0 0 -0.185055 0 3.959435 0 0 -0.193504 0 3.979311 0 0 -0.087516 -0.179402 0 3.946513 0
81
+ C C33 1 0.30988781 0.59946769 0.68042791 1 0 -0.170276 0 3.715381 0 0 -0.185118 0 3.959503 0 0 -0.193578 0 3.979389 0 0 -0.08756 -0.179467 0 3.946579 0
82
+ C C34 1 0.30988564 0.09946268 0.81957216 1 0 -0.17031 0 3.715602 0 0 -0.185159 0 3.959757 0 0 -0.193626 0 3.979646 0 0 -0.087603 -0.17951 0 3.946833 0
83
+ C C35 1 0.69011841 0.40053479 0.31957022 1 0 -0.170267 0 3.715407 0 0 -0.185114 0 3.959587 0 0 -0.193574 0 3.979469 0 0 -0.087607 -0.179458 0 3.946661 0
84
+ C C36 1 0.99047539 0.11819364 0.25616811 1 0 0.107734 0 3.724676 0 0 0.076965 0 3.979648 0 0 0.084616 0 3.994347 0 0 0.027283 0.071845 0 3.970488 0
85
+ C C37 1 0.00951811 0.38180871 0.75616814 1 0 0.107752 0 3.724719 0 0 0.077003 0 3.979681 0 0 0.084645 0 3.994407 0 0 0.027291 0.071885 0 3.970511 0
86
+ C C38 1 0.00950626 0.88179851 0.74383269 1 0 0.107703 0 3.724737 0 0 0.076979 0 3.979668 0 0 0.084614 0 3.994418 0 0 0.027324 0.071862 0 3.970509 0
87
+ C C39 1 0.99048723 0.61820042 0.24383066 1 0 0.107715 0 3.724724 0 0 0.076973 0 3.979675 0 0 0.084611 0 3.994419 0 0 0.02728 0.071856 0 3.970516 0
88
+ C C40 1 0.02490403 0.10319089 0.16511048 1 0 -0.152358 0 3.690259 0 0 -0.168225 0 3.933079 0 0 -0.176102 0 3.954239 0 0 -0.083923 -0.162827 0 3.918626 0
89
+ C C41 1 0.97509073 0.39681157 0.66510955 1 0 -0.152361 0 3.690194 0 0 -0.1682 0 3.933044 0 0 -0.176077 0 3.954202 0 0 -0.083871 -0.162797 0 3.91857 0
90
+ C C42 1 0.97509144 0.89680214 0.83488966 1 0 -0.152385 0 3.690172 0 0 -0.168198 0 3.932981 0 0 -0.176078 0 3.954137 0 0 -0.083929 -0.162801 0 3.918527 0
91
+ C C43 1 0.02490944 0.60319854 0.33488725 1 0 -0.152391 0 3.690224 0 0 -0.168206 0 3.933041 0 0 -0.176082 0 3.954191 0 0 -0.08391 -0.162805 0 3.91858 0
92
+ C C44 1 0.66476174 0.92313969 0.27110286 1 0 0.118172 0 3.71057 0 0 0.088874 0 3.959517 0 0 0.096283 0 3.975726 0 0 0.030748 0.083284 0 3.950327 0
93
+ C C45 1 0.33523865 0.57686298 0.77110151 1 0 0.11807 0 3.710674 0 0 0.088782 0 3.959651 0 0 0.096209 0 3.975838 0 0 0.030748 0.08319 0 3.950468 0
94
+ C C46 1 0.33523311 0.07686095 0.72889994 1 0 0.117946 0 3.71084 0 0 0.088626 0 3.959862 0 0 0.096071 0 3.976017 0 0 0.030645 0.083039 0 3.95067 0
95
+ C C47 1 0.66476757 0.42313950 0.22889796 1 0 0.118072 0 3.710702 0 0 0.088762 0 3.959688 0 0 0.096187 0 3.975884 0 0 0.030716 0.083173 0 3.950507 0
96
+ N N48 1 0.81262592 0.03060534 0.31011275 1 0 -0.297138 0 3.396155 0 0 -0.224737 0 3.698428 0 0 -0.234291 0 3.703065 0 0 -0.375901 -0.219334 0 3.695243 0
97
+ N N49 1 0.18737089 0.46939597 0.81011289 1 0 -0.29704 0 3.396202 0 0 -0.224669 0 3.698511 0 0 -0.234232 0 3.703151 0 0 -0.375878 -0.219268 0 3.695331 0
98
+ N N50 1 0.18736027 0.96939344 0.68988671 1 0 -0.297014 0 3.396065 0 0 -0.224644 0 3.698336 0 0 -0.234211 0 3.702982 0 0 -0.37586 -0.219244 0 3.695162 0
99
+ N N51 1 0.81263507 0.53060555 0.18988590 1 0 -0.297096 0 3.396042 0 0 -0.224705 0 3.698309 0 0 -0.234286 0 3.702982 0 0 -0.375868 -0.219307 0 3.695149 0
100
+ Cl Cl52 1 0.69853383 0.83704062 0.49810369 1 0 -0.501788 0 1.461522 0 0 -0.428674 0 1.867337 0 0 -0.444411 0 1.827064 0 0 -0.277858 -0.417197 0 1.893622 0
101
+ Cl Cl53 1 0.30146176 0.66296083 0.99810089 1 0 -0.501792 0 1.461532 0 0 -0.428677 0 1.867323 0 0 -0.444432 0 1.827068 0 0 -0.277836 -0.417193 0 1.893621 0
102
+ Cl Cl54 1 0.30146128 0.16296097 0.50189578 1 0 -0.501808 0 1.461533 0 0 -0.428694 0 1.86734 0 0 -0.444428 0 1.82706 0 0 -0.277853 -0.417219 0 1.893621 0
103
+ Cl Cl55 1 0.69854910 0.33703877 0.00189324 1 0 -0.50177 0 1.461475 0 0 -0.428666 0 1.867279 0 0 -0.4444 0 1.827003 0 0 -0.277842 -0.417196 0 1.893601 0
qmof_database/relaxed_structures/qmof-8c7fa0e.cif ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C20(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.21582396
5
+ _cell_length_b 13.19959514
6
+ _cell_length_c 14.01332294
7
+ _cell_angle_alpha 83.22146066
8
+ _cell_angle_beta 82.27679291
9
+ _cell_angle_gamma 84.04162394
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C20(NO2)2
12
+ _chemical_formula_sum 'Zn4 H48 C80 N8 O16'
13
+ _cell_volume 2395.79980395
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 0.36558148 0.16998630 0.79825816 1 1.285481 0 0.666832 0.821425 0 2.420703 0
35
+ Zn Zn1 1 0.37417844 0.17523358 0.59310908 1 1.287085 0 0.671936 0.825397 0 2.385428 0
36
+ Zn Zn2 1 0.63441627 0.83001585 0.20174193 1 1.285504 0 0.666828 0.821436 0 2.420705 0
37
+ Zn Zn3 1 0.62581938 0.82476781 0.40689180 1 1.287102 0 0.671924 0.82534 0 2.385477 0
38
+ H H4 1 0.34742661 0.49166209 0.81836818 1 0.08446 0 0.100962 0.10432 0 1.021564 0
39
+ H H5 1 0.32778331 0.65602369 0.89607827 1 0.062884 0 0.099272 0.100381 0 0.998154 0
40
+ H H6 1 0.33160477 0.84584666 0.87930858 1 0.0528 0 0.100842 0.10415 0 1.007686 0
41
+ H H7 1 0.40010358 0.50053917 0.50884528 1 0.10306 0 0.101808 0.106178 0 1.018456 0
42
+ H H8 1 0.41242819 0.68929848 0.49359454 1 0.122056 0 0.101851 0.114433 0 1.031147 0
43
+ H H9 1 0.40150722 0.84981052 0.57047432 1 0.110199 0 0.105727 0.113791 0 1.041849 0
44
+ H H10 1 0.05516512 0.17683954 0.57901390 1 0.096148 0 0.107273 0.1166 0 0.998567 0
45
+ H H11 1 0.89751982 0.16459912 0.50252629 1 0.054237 0 0.107229 0.110485 0 0.982933 0
46
+ H H12 1 0.70961986 0.15680104 0.51811137 1 0.093294 0 0.102917 0.104584 0 1.045928 0
47
+ H H13 1 0.84484557 0.17781082 0.90273939 1 0.069046 0 0.100219 0.102277 0 0.995599 0
48
+ H H14 1 0.03483717 0.18098495 0.88693908 1 0.121354 0 0.104848 0.110974 0 1.005266 0
49
+ H H15 1 0.68606343 0.17273209 0.82503600 1 0.100308 0 0.101405 0.107764 0 1.010796 0
50
+ H H16 1 0.23268800 0.27804584 0.94891890 1 0.138424 0 0.128292 0.105447 0 1.013395 0
51
+ H H17 1 0.49868334 0.08452596 0.12816563 1 0.143295 0 0.110248 0.126391 0 1.042314 0
52
+ H H18 1 0.49866053 0.08232101 0.94927769 1 0.107927 0 0.1216 0.092764 0 1.006436 0
53
+ H H19 1 0.34346771 0.35490988 0.25300526 1 0.113218 0 0.114086 0.120679 0 0.996963 0
54
+ H H20 1 0.35320621 0.33954109 0.43175860 1 0.136285 0 0.12489 0.102994 0 0.993552 0
55
+ H H21 1 0.38701314 0.02255619 0.44978602 1 0.131017 0 0.124044 0.103149 0 1.004462 0
56
+ H H22 1 0.38067391 0.02464776 0.27210482 1 0.071879 0 0.109235 0.118611 0 1.029288 0
57
+ H H23 1 0.15674983 0.38613556 0.78486837 1 0.091646 0 0.104385 0.108361 0 1.015278 0
58
+ H H24 1 0.99251998 0.40840993 0.71267229 1 0.082146 0 0.104078 0.104445 0 0.998873 0
59
+ H H25 1 0.18509711 0.49787213 0.90743645 1 0.058203 0 0.101031 0.097074 0 1.004341 0
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+ H H26 1 0.04650134 0.63175154 0.96075415 1 0.098276 0 0.109586 0.11205 0 0.994731 0
61
+ H H27 1 0.14425078 0.45627231 0.23546187 1 0.089053 0 0.107039 0.108757 0 1.012193 0
62
+ H H28 1 0.65256829 0.50833776 0.18163110 1 0.084459 0 0.100985 0.104339 0 1.021594 0
63
+ H H29 1 0.67221541 0.34397616 0.10392196 1 0.062896 0 0.099265 0.100351 0 0.998141 0
64
+ H H30 1 0.66839547 0.15415320 0.12069289 1 0.052828 0 0.100857 0.104163 0 1.007668 0
65
+ H H31 1 0.59990264 0.49946222 0.49115526 1 0.10315 0 0.1018 0.106179 0 1.01847 0
66
+ H H32 1 0.58757573 0.31070291 0.50640629 1 0.122061 0 0.101868 0.114455 0 1.031096 0
67
+ H H33 1 0.59849205 0.15019164 0.42952772 1 0.110148 0 0.105765 0.113807 0 1.041785 0
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72
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73
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74
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77
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78
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79
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80
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81
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82
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83
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84
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85
+ H H51 1 0.85575308 0.54372983 0.76453317 1 0.089086 0 0.107021 0.108743 0 1.012189 0
86
+ C C52 1 0.36837610 0.37235625 0.67409061 1 1.547044 0 0.215518 0.590149 0 4.170708 0
87
+ C C53 1 0.37199620 0.48601693 0.66529568 1 -0.048583 0 -0.020303 -0.032076 0 3.985549 0
88
+ C C54 1 0.35919439 0.53638911 0.74792726 1 -0.000382 0 -0.082973 -0.144333 0 3.951971 0
89
+ C C55 1 0.34387707 0.69860130 0.82483777 1 -0.094628 0 -0.095224 -0.139705 0 4.006424 0
90
+ C C56 1 0.34619508 0.80335775 0.81600545 1 0.023822 0 -0.092111 -0.101495 0 4.013765 0
91
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92
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93
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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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109
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110
+ C C76 1 0.29045996 0.23631792 0.99079239 1 0.549758 0 0.066035 0.041235 0 3.861921 0
111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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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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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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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
+ C C118 1 0.63843189 0.80990306 0.85771402 1 0.066388 0 0.0254 0.051693 0 3.908155 0
153
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154
+ C C120 1 0.56163871 0.87416988 0.00758511 1 0.453326 0 0.05214 0.094815 0 3.92209 0
155
+ C C121 1 0.63868383 0.80983160 0.75216554 1 0.02951 0 0.020779 0.120415 0 3.966503 0
156
+ C C122 1 0.64732385 0.72007084 0.70611555 1 0.026575 0 -0.07285 -0.16459 0 3.945808 0
157
+ C C123 1 0.64230042 0.72792295 0.60713411 1 0.448129 0 0.055874 0.102636 0 3.910552 0
158
+ C C124 1 0.62299258 0.90558825 0.59638200 1 0.513822 0 0.060253 0.114309 0 3.892839 0
159
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160
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161
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162
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163
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164
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165
+ C C131 1 0.03719619 0.58303128 0.90544154 1 -0.024495 0 -0.073481 -0.125919 0 3.94539 0
166
+ N N132 1 0.36491293 0.17806064 0.94351827 1 -1.246186 0 -0.321606 -0.185771 0 3.545596 0
167
+ N N133 1 0.21051681 0.31308194 0.13690796 1 -0.468213 0 -0.150727 -0.13451 0 3.293636 0
168
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169
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170
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171
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172
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173
+ N N139 1 0.63070712 0.81896026 0.55297916 1 -1.257614 0 -0.322296 -0.209229 0 3.517573 0
174
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175
+ O O141 1 0.38065250 0.32983125 0.59574274 1 -1.155531 0 -0.311931 -0.544979 0 2.353808 0
176
+ O O142 1 0.21775926 0.18994592 0.63734149 1 -1.17187 0 -0.320305 -0.552434 0 2.324995 0
177
+ O O143 1 0.20960559 0.17274078 0.80116697 1 -1.164806 0 -0.317447 -0.545211 0 2.327625 0
178
+ O O144 1 0.53277311 0.15929011 0.60428329 1 -1.169904 0 -0.307819 -0.542938 0 2.34143 0
179
+ O O145 1 0.52289050 0.16583540 0.76630080 1 -1.17472 0 -0.320226 -0.555242 0 2.348681 0
180
+ O O146 1 0.37664608 0.01312872 0.79099698 1 -1.169318 0 -0.31682 -0.550676 0 2.330375 0
181
+ O O147 1 0.37282110 0.01973384 0.62893718 1 -1.17401 0 -0.313107 -0.542161 0 2.349636 0
182
+ O O148 1 0.64640242 0.67387568 0.24078322 1 -1.178532 0 -0.319655 -0.557406 0 2.352334 0
183
+ O O149 1 0.61934615 0.67016937 0.40425741 1 -1.155525 0 -0.311907 -0.544947 0 2.353844 0
184
+ O O150 1 0.78223835 0.81005776 0.36265702 1 -1.171864 0 -0.320279 -0.552358 0 2.325017 0
185
+ O O151 1 0.79039425 0.82726366 0.19883189 1 -1.164821 0 -0.31744 -0.545185 0 2.32747 0
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+ O O152 1 0.46722540 0.84071204 0.39571670 1 -1.169932 0 -0.30784 -0.542923 0 2.341462 0
187
+ O O153 1 0.47710856 0.83416063 0.23369982 1 -1.174733 0 -0.320232 -0.555266 0 2.34856 0
188
+ O O154 1 0.62334875 0.98687190 0.20900579 1 -1.169304 0 -0.31695 -0.550854 0 2.330117 0
189
+ O O155 1 0.62717748 0.98026755 0.37106575 1 -1.173778 0 -0.313053 -0.54216 0 2.349875 0
qmof_database/relaxed_structures/qmof-9306305.cif ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TlBH20(C2N)8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.23488033
5
+ _cell_length_b 9.86058038
6
+ _cell_length_c 11.28875108
7
+ _cell_angle_alpha 80.17571148
8
+ _cell_angle_beta 73.02896601
9
+ _cell_angle_gamma 76.74344353
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TlBH20(C2N)8
12
+ _chemical_formula_sum 'Tl2 B2 H40 C32 N16'
13
+ _cell_volume 951.04833911
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
+ Tl Tl0 1 0.73053876 0.78136259 0.63175007 1 0 0.35348 0.494959 0 1.183819 0
34
+ Tl Tl1 1 0.26946103 0.21863793 0.36825049 1 0 0.353478 0.494953 0 1.18383 0
35
+ B B2 1 0.72017927 0.63293327 0.19060170 1 0 0.105723 0.528239 0 3.329605 0
36
+ B B3 1 0.27981938 0.36706725 0.80939912 1 0 0.105705 0.528254 0 3.32961 0
37
+ H H4 1 0.52558739 0.89921139 0.13666025 1 0 0.129444 0.08941 0 1.014304 0
38
+ H H5 1 0.47441533 0.10078598 0.86333832 1 0 0.129428 0.089443 0 1.014262 0
39
+ H H6 1 0.23626627 0.69732690 0.33936281 1 0 0.089324 0.129171 0 1.02233 0
40
+ H H7 1 0.76373421 0.30267571 0.66063638 1 0 0.089342 0.129198 0 1.022315 0
41
+ H H8 1 0.06496154 0.76560536 0.44761619 1 0 0.087613 0.116273 0 1.026374 0
42
+ H H9 1 0.93503668 0.23439724 0.55238176 1 0 0.087619 0.116278 0 1.026332 0
43
+ H H10 1 0.16028323 0.59048663 0.47740934 1 0 0.092965 0.134309 0 1.005522 0
44
+ H H11 1 0.83971747 0.40951494 0.52258996 1 0 0.092971 0.13431 0 1.005514 0
45
+ H H12 1 0.85829004 0.39870630 0.04218795 1 0 0.115485 0.115518 0 1.032864 0
46
+ H H13 1 0.14170862 0.60129422 0.95781287 1 0 0.115476 0.115509 0 1.032869 0
47
+ H H14 1 0.69290633 0.07074446 0.14486375 1 0 0.088334 0.119863 0 1.028228 0
48
+ H H15 1 0.30709276 0.92925397 0.85513729 1 0 0.088342 0.11988 0 1.028217 0
49
+ H H16 1 0.35772768 0.94172376 0.59425084 1 0 0.091091 0.126771 0 1.009788 0
50
+ H H17 1 0.64227189 0.05827782 0.40575050 1 0 0.091095 0.126777 0 1.00976 0
51
+ H H18 1 0.43975652 0.52455261 0.30936099 1 0 0.125607 0.080197 0 1.050314 0
52
+ H H19 1 0.56024485 0.47544582 0.69063862 1 0 0.125591 0.080175 0 1.0503 0
53
+ H H20 1 0.57506210 0.61983018 0.45684971 1 0 0.113835 0.108775 0 1.035694 0
54
+ H H21 1 0.42493542 0.38017035 0.54315315 1 0 0.113811 0.108732 0 1.035691 0
55
+ H H22 1 0.83189795 0.79171060 0.32433529 1 0 0.11221 0.104869 0 1.047225 0
56
+ H H23 1 0.16810228 0.20828781 0.67566282 1 0 0.112192 0.104829 0 1.047262 0
57
+ H H24 1 0.96757338 0.38756076 0.20468750 1 0 0.121792 0.076423 0 1.053209 0
58
+ H H25 1 0.03242912 0.61243766 0.79531096 1 0 0.121806 0.076432 0 1.053206 0
59
+ H H26 1 0.19885002 0.90774329 0.55374915 1 0 0.089547 0.118606 0 1.027232 0
60
+ H H27 1 0.80115090 0.09225723 0.44625114 1 0 0.089539 0.118589 0 1.027239 0
61
+ H H28 1 0.62937246 0.63865855 0.96385931 1 0 0.131842 0.094103 0 1.018476 0
62
+ H H29 1 0.37062846 0.36134198 0.03614098 1 0 0.131847 0.094104 0 1.018468 0
63
+ H H30 1 0.31493920 0.77090229 0.62933451 1 0 0.092872 0.138221 0 1.026697 0
64
+ H H31 1 0.68506150 0.22909929 0.37066566 1 0 0.092878 0.138228 0 1.026689 0
65
+ H H32 1 0.85856307 0.05349381 0.77735545 1 0 0.094581 0.137817 0 1.013041 0
66
+ H H33 1 0.14143468 0.94650566 0.22264398 1 0 0.094586 0.137833 0 1.013009 0
67
+ H H34 1 0.92743809 0.82775952 0.07612035 1 0 0.11175 0.106396 0 1.057267 0
68
+ H H35 1 0.07255922 0.17224204 0.92387974 1 0 0.111773 0.106424 0 1.057203 0
69
+ H H36 1 0.01470790 0.91758645 0.72316681 1 0 0.090936 0.126194 0 1.022739 0
70
+ H H37 1 0.98528963 0.08241406 0.27683339 1 0 0.090923 0.126179 0 1.02276 0
71
+ H H38 1 0.79514213 0.14983955 0.00049272 1 0 0.091419 0.131316 0 1.016119 0
72
+ H H39 1 0.20485923 0.85015888 0.99950866 1 0 0.091408 0.131341 0 1.016061 0
73
+ H H40 1 0.01492028 0.00276533 0.84888188 1 0 0.089181 0.124104 0 1.031251 0
74
+ H H41 1 0.98507681 0.99723728 0.15111811 1 0 0.089165 0.124095 0 1.03124 0
75
+ H H42 1 0.59411930 0.15414919 0.03197025 1 0 0.090397 0.124675 0 1.0229 0
76
+ H H43 1 0.40588140 0.84585239 0.96802992 1 0 0.090402 0.124705 0 1.022905 0
77
+ C C44 1 0.86410539 0.80601029 0.01672082 1 0 -0.010442 -0.155169 0 3.934339 0
78
+ C C45 1 0.13589349 0.19398919 0.98328011 1 0 -0.010457 -0.155155 0 3.93423 0
79
+ C C46 1 0.70722335 0.70709643 0.96117675 1 0 0.13977 0.125936 0 3.988051 0
80
+ C C47 1 0.29277395 0.29290515 0.03882601 1 0 0.13975 0.125926 0 3.988092 0
81
+ C C48 1 0.85862693 0.85915450 0.89647570 1 0 0.07043 0.212567 0 4.053846 0
82
+ C C49 1 0.14137172 0.14084602 0.10352513 1 0 0.070469 0.212591 0 4.053758 0
83
+ C C50 1 0.94071747 0.96418561 0.80744612 1 0 -0.236957 -0.422788 0 3.979799 0
84
+ C C51 1 0.05928006 0.03581491 0.19255408 1 0 -0.23693 -0.422774 0 3.979735 0
85
+ C C52 1 0.50617350 0.85647906 0.23392248 1 0 0.134205 0.130487 0 3.996283 0
86
+ C C53 1 0.49382650 0.14352041 0.76607819 1 0 0.134206 0.130434 0 3.996209 0
87
+ C C54 1 0.53043725 0.71222270 0.40138562 1 0 -0.012743 -0.171344 0 3.957793 0
88
+ C C55 1 0.46956367 0.28777782 0.59861467 1 0 -0.012716 -0.171281 0 3.957802 0
89
+ C C56 1 0.41677184 0.82772749 0.43474087 1 0 0.068316 0.21097 0 4.074395 0
90
+ C C57 1 0.58322838 0.17227094 0.56526079 1 0 0.068341 0.210949 0 4.074421 0
91
+ C C58 1 0.52837727 0.46103159 0.24413286 1 0 0.133901 0.124209 0 3.992294 0
92
+ C C59 1 0.47162453 0.53896475 0.75586963 1 0 0.133897 0.12422 0 3.992396 0
93
+ C C60 1 0.96950293 0.47877990 0.24565113 1 0 0.127544 0.126237 0 3.988734 0
94
+ C C61 1 0.03050049 0.52121956 0.75434607 1 0 0.127563 0.126305 0 3.988692 0
95
+ C C62 1 0.90095529 0.68841946 0.30851059 1 0 -0.015612 -0.174887 0 3.969766 0
96
+ C C63 1 0.09904677 0.31158105 0.69148676 1 0 -0.015568 -0.17478 0 3.969695 0
97
+ C C64 1 0.74558961 0.39414887 0.10565598 1 0 -0.00782 -0.15074 0 3.923679 0
98
+ C C65 1 0.25441018 0.60585165 0.89434457 1 0 -0.007768 -0.150619 0 3.923619 0
99
+ C C66 1 0.03598105 0.62032203 0.33881349 1 0 0.06926 0.218232 0 4.060074 0
100
+ C C67 1 0.96402100 0.37967849 0.66118475 1 0 0.069248 0.218185 0 4.060106 0
101
+ C C68 1 0.65355908 0.29553944 0.12742654 1 0 0.071402 0.216207 0 4.046515 0
102
+ C C69 1 0.34644229 0.70445898 0.87257396 1 0 0.071359 0.21614 0 4.046568 0
103
+ C C70 1 0.12931124 0.67068026 0.40382676 1 0 -0.237723 -0.420934 0 3.985583 0
104
+ C C71 1 0.87068925 0.32932235 0.59617066 1 0 -0.237747 -0.420941 0 3.985512 0
105
+ C C72 1 0.31727954 0.86299610 0.55971618 1 0 -0.238847 -0.430626 0 3.995942 0
106
+ C C73 1 0.68272116 0.13700548 0.44028488 1 0 -0.238872 -0.430636 0 3.995971 0
107
+ C C74 1 0.68596713 0.16095674 0.07318361 1 0 -0.237652 -0.416852 0 3.982322 0
108
+ C C75 1 0.31403401 0.83904274 0.92681767 1 0 -0.23765 -0.416914 0 3.982281 0
109
+ N N76 1 0.75903509 0.79591615 0.86354493 1 0 -0.337799 -0.352006 0 3.352065 0
110
+ N N77 1 0.24096357 0.20408437 0.13645590 1 0 -0.3378 -0.352004 0 3.352102 0
111
+ N N78 1 0.76754582 0.70887027 0.05756141 1 0 -0.240092 -0.221733 0 3.757388 0
112
+ N N79 1 0.23245397 0.29113025 0.94243915 1 0 -0.24012 -0.221794 0 3.757398 0
113
+ N N80 1 0.58787057 0.73118588 0.27260033 1 0 -0.239274 -0.215928 0 3.749217 0
114
+ N N81 1 0.41212809 0.26881464 0.72739961 1 0 -0.239293 -0.21594 0 3.74922 0
115
+ N N82 1 0.40308402 0.91746211 0.32829697 1 0 -0.349521 -0.392739 0 3.329603 0
116
+ N N83 1 0.59691825 0.08253737 0.67170404 1 0 -0.349504 -0.392685 0 3.329525 0
117
+ N N84 1 0.66565079 0.49933759 0.18113415 1 0 -0.235581 -0.210988 0 3.748112 0
118
+ N N85 1 0.33434900 0.50066293 0.81886552 1 0 -0.235556 -0.211067 0 3.74826 0
119
+ N N86 1 0.85801440 0.59725168 0.24954646 1 0 -0.238447 -0.211629 0 3.731934 0
120
+ N N87 1 0.14198696 0.40274674 0.75045316 1 0 -0.238482 -0.211711 0 3.731902 0
121
+ N N88 1 0.51681978 0.33976731 0.21451548 1 0 -0.340487 -0.363662 0 3.341784 0
122
+ N N89 1 0.48318158 0.66023112 0.78548502 1 0 -0.340488 -0.363646 0 3.341784 0
123
+ N N90 1 0.07753864 0.48856738 0.29848313 1 0 -0.345256 -0.379025 0 3.315691 0
124
+ N N91 1 0.92246568 0.51143313 0.70151369 1 0 -0.345265 -0.379072 0 3.315732 0
qmof_database/relaxed_structures/qmof-930e104.cif ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H10C32S4O25F8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.03533728
5
+ _cell_length_b 13.08877949
6
+ _cell_length_c 17.96950623
7
+ _cell_angle_alpha 69.99559247
8
+ _cell_angle_beta 69.77022996
9
+ _cell_angle_gamma 87.28203036
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H10C32S4O25F8
12
+ _chemical_formula_sum 'Zn4 H10 C32 S4 O25 F8'
13
+ _cell_volume 2694.45950160
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.58195752 0.55982161 0.55671014 1 1.337159 0 0.695744 0.990684 0 2.34842 0
35
+ Zn Zn1 1 0.60378809 0.41408716 0.44067753 1 1.311905 0 0.680867 0.968142 0 2.350089 0
36
+ Zn Zn2 1 0.45723213 0.61461761 0.42407807 1 1.34265 0 0.694479 0.994083 0 2.314471 0
37
+ Zn Zn3 1 0.38017085 0.39996608 0.59643128 1 1.315794 0 0.684705 0.974818 0 2.325819 0
38
+ H H4 1 0.57586052 0.10702527 0.44664015 1 0.133915 0 0.128638 0.148646 0 0.95863 0
39
+ H H5 1 0.77998043 0.51403898 0.25382828 1 0.656246 0 0.314764 0.37973 0 0.928084 0
40
+ H H6 1 0.57084240 0.95767858 0.38312514 1 0.12288 0 0.129602 0.171107 0 0.957448 0
41
+ H H7 1 0.93696508 0.37952571 0.47723927 1 0.135369 0 0.132421 0.164249 0 0.939396 0
42
+ H H8 1 0.04866923 0.54120124 0.57815275 1 0.159895 0 0.136242 0.173475 0 0.936079 0
43
+ H H9 1 0.72762438 0.70492547 0.88189339 1 0.150422 0 0.124547 0.15724 0 0.96914 0
44
+ H H10 1 0.34063472 0.43695545 0.17173304 1 0.131814 0 0.111114 0.146704 0 1.028265 0
45
+ H H11 1 0.26296833 0.16495666 0.63287550 1 0.649182 0 0.321943 0.386852 0 0.913621 0
46
+ H H12 1 0.08555683 0.75876314 0.39814024 1 0.648898 0 0.357098 0.411857 0 0.82175 0
47
+ H H13 1 0.09071001 0.50860864 0.29121848 1 0.647054 0 0.363172 0.417719 0 0.813828 0
48
+ C C14 1 0.45704383 0.21079365 0.53982194 1 1.596892 0 0.239087 0.645172 0 4.138353 0
49
+ C C15 1 0.58776720 0.60669900 0.90316684 1 0.447363 0 0.109717 0.262173 0 4.061761 0
50
+ C C16 1 0.66044888 0.64560910 0.92851093 1 0.048966 0 -0.095819 -0.247111 0 3.990223 0
51
+ C C17 1 0.55417372 0.78207215 0.45646406 1 1.611744 0 0.234874 0.686815 0 4.144622 0
52
+ C C18 1 0.64396709 0.61301411 0.01569722 1 -6.8e-05 0 -0.004801 0.017873 0 4.045304 0
53
+ C C19 1 0.54676085 0.54703311 0.07680952 1 0.095589 0 -0.003967 -0.05945 0 3.948104 0
54
+ C C20 1 0.72098067 0.65005445 0.04250958 1 0.491021 0 0.114122 0.239928 0 4.024013 0
55
+ C C21 1 0.70453939 0.62820759 0.12681297 1 -0.061543 0 -0.024422 -0.217749 0 3.981692 0
56
+ C C22 1 0.53305470 0.52705162 0.16242535 1 0.45037 0 0.107154 0.224387 0 3.992858 0
57
+ C C23 1 0.55714322 0.89880651 0.44618923 1 0.016311 0 -0.087017 -0.343547 0 3.824485 0
58
+ C C24 1 0.52818235 0.93488011 0.51200749 1 0.525045 0 0.119416 0.329875 0 4.068961 0
59
+ C C25 1 0.27718845 0.40575594 0.87490874 1 0.502339 0 0.107517 0.191084 0 4.073956 0
60
+ C C26 1 0.44190292 0.09170662 0.55565128 1 -0.098098 0 -0.016684 -0.226312 0 3.846512 0
61
+ C C27 1 0.51601728 0.04871187 0.50286869 1 -0.012345 0 -0.049647 -0.105149 0 3.926581 0
62
+ C C28 1 0.11247079 0.53454796 0.52183997 1 0.002226 0 -0.05889 -0.191257 0 3.82545 0
63
+ C C29 1 0.78337313 0.45927779 0.48740428 1 1.613111 0 0.233534 0.661261 0 4.168543 0
64
+ C C30 1 0.08365212 0.53176584 0.45765435 1 -0.150332 0 -0.016261 -0.106687 0 4.012755 0
65
+ C C31 1 0.90260496 0.45787001 0.47478460 1 0.071626 0 -0.059657 -0.186386 0 3.831174 0
66
+ C C32 1 0.96923077 0.54254680 0.46076798 1 -0.193369 0 -0.010417 -0.085005 0 4.003509 0
67
+ C C33 1 0.22636694 0.52871720 0.52356972 1 1.637974 0 0.232683 0.661901 0 4.180415 0
68
+ C C34 1 0.57789702 0.54261675 0.28115099 1 1.620174 0 0.239131 0.636582 0 4.161906 0
69
+ C C35 1 0.42230854 0.44723944 0.72875899 1 1.631384 0 0.233308 0.646997 0 4.150682 0
70
+ C C36 1 0.45874560 0.47017897 0.85111121 1 0.504547 0 0.120908 0.258289 0 3.993063 0
71
+ C C37 1 0.38626269 0.43925608 0.81924660 1 0.079459 0 -0.027248 -0.236956 0 3.971324 0
72
+ C C38 1 0.60616971 0.56684787 0.18796407 1 0.07025 0 -0.022506 -0.145325 0 4.011442 0
73
+ C C39 1 0.24490490 0.39998548 0.95824147 1 0.660935 0 0.093284 0.131478 0 4.07285 0
74
+ C C40 1 0.42652664 0.48047161 0.93171446 1 0.104867 0 -0.005783 -0.040089 0 3.966579 0
75
+ C C41 1 0.31787079 0.43529859 0.98864202 1 0.009989 0 -0.00854 -0.090383 0 4.033729 0
76
+ C C42 1 0.49738000 0.52864861 0.95979904 1 0.062359 0 -0.003054 -0.057521 0 3.932426 0
77
+ C C43 1 0.47103031 0.50758299 0.04795821 1 0.030305 0 0.009543 0.10357 0 3.942062 0
78
+ C C44 1 0.36642548 0.45304091 0.10435245 1 0.09881 0 -0.100234 -0.266591 0 3.971965 0
79
+ C C45 1 0.29293510 0.42481122 0.07477523 1 0.439526 0 0.107763 0.280988 0 4.04479 0
80
+ S S46 1 0.32666714 0.01241662 0.64485005 1 3.127021 0 0.5307 1.17166 0 6.045377 0
81
+ S S47 1 0.92342887 0.67700940 0.45215821 1 3.084678 0 0.542747 1.147265 0 6.006506 0
82
+ S S48 1 0.18712243 0.51924924 0.36424710 1 3.08246 0 0.542271 1.152019 0 5.983218 0
83
+ S S49 1 0.79882132 0.67348818 0.16414500 1 3.139815 0 0.537348 1.172536 0 6.022774 0
84
+ O O50 1 0.50433923 0.49467776 0.50431510 1 -1.23347 0 -0.571047 -1.038938 0 2.525291 0
85
+ O O51 1 0.63699419 0.47585335 0.31668637 1 -1.167806 0 -0.305615 -0.557746 0 2.347664 0
86
+ O O52 1 0.37368528 0.38171218 0.71054533 1 -1.150435 0 -0.310233 -0.537189 0 2.316161 0
87
+ O O53 1 0.49747274 0.58707835 0.31674598 1 -1.14467 0 -0.284552 -0.49944 0 2.349939 0
88
+ O O54 1 0.49715808 0.52183936 0.67716302 1 -1.159176 0 -0.30396 -0.531856 0 2.35754 0
89
+ O O55 1 0.29576832 0.92042973 0.62907572 1 -1.276446 0 -0.311572 -0.513827 0 2.114147 0
90
+ O O56 1 0.34995554 0.00070850 0.71977880 1 -1.270103 0 -0.316875 -0.52512 0 2.077812 0
91
+ O O57 1 0.23315367 0.09390396 0.63628544 1 -1.214022 0 -0.363267 -0.520858 0 2.138428 0
92
+ O O58 1 0.83710504 0.69520877 0.41817026 1 -1.272893 0 -0.289525 -0.48478 0 2.155084 0
93
+ O O59 1 0.91421277 0.69322207 0.52944754 1 -1.267322 0 -0.305065 -0.516602 0 2.090622 0
94
+ O O60 1 0.02753473 0.75165821 0.37667986 1 -1.190802 0 -0.348545 -0.514197 0 2.153715 0
95
+ O O61 1 0.72307879 0.49450836 0.54425067 1 -1.16518 0 -0.302353 -0.536872 0 2.329541 0
96
+ O O62 1 0.22342420 0.62629111 0.30172248 1 -1.272484 0 -0.304383 -0.51672 0 2.109703 0
97
+ O O63 1 0.26142092 0.44379663 0.39118102 1 -1.272998 0 -0.296177 -0.497226 0 2.143172 0
98
+ O O64 1 0.11866922 0.45535977 0.33183399 1 -1.19763 0 -0.350342 -0.526286 0 2.144971 0
99
+ O O65 1 0.89075312 0.73850168 0.09569311 1 -1.279371 0 -0.298485 -0.493199 0 2.116558 0
100
+ O O66 1 0.73223180 0.71186764 0.23045829 1 -1.283856 0 -0.311982 -0.526011 0 2.124878 0
101
+ O O67 1 0.84392002 0.56016954 0.20566421 1 -1.226738 0 -0.368851 -0.530012 0 2.137733 0
102
+ O O68 1 0.24027557 0.44779525 0.58213073 1 -1.14959 0 -0.304261 -0.524671 0 2.275337 0
103
+ O O69 1 0.54383333 0.26228674 0.48070538 1 -1.170472 0 -0.30434 -0.528665 0 2.333824 0
104
+ O O70 1 0.51560957 0.75762974 0.40755149 1 -1.144448 0 -0.311337 -0.539503 0 2.265887 0
105
+ O O71 1 0.38354221 0.25176476 0.58791886 1 -1.181414 0 -0.298132 -0.547413 0 2.361406 0
106
+ O O72 1 0.58740300 0.71732251 0.51281553 1 -1.151475 0 -0.300473 -0.530542 0 2.352214 0
107
+ O O73 1 0.75396776 0.41942237 0.44167216 1 -1.148689 0 -0.308709 -0.532272 0 2.271753 0
108
+ O O74 1 0.29531019 0.60685766 0.46862051 1 -1.177139 0 -0.306112 -0.542406 0 2.310801 0
109
+ F F75 1 0.19199321 0.38093697 0.13129493 1 -0.614986 0 -0.096354 -0.134746 0 1.333587 0
110
+ F F76 1 0.81173570 0.70950211 0.98101664 1 -0.615503 0 -0.076323 -0.104783 0 1.372999 0
111
+ F F77 1 0.50699541 0.86541680 0.59177661 1 -0.610672 0 -0.073945 -0.106905 0 1.375911 0
112
+ F F78 1 0.44495718 0.46254148 0.22571549 1 -0.629495 0 -0.076907 -0.111058 0 1.410679 0
113
+ F F79 1 0.14109835 0.36064812 0.00920743 1 -0.607129 0 -0.089341 -0.107257 0 1.375047 0
114
+ F F80 1 0.20158401 0.37760237 0.84859122 1 -0.609455 0 -0.080413 -0.094432 0 1.373386 0
115
+ F F81 1 0.56652121 0.48177118 0.80494219 1 -0.61337 0 -0.079038 -0.108535 0 1.42473 0
116
+ F F82 1 0.59853649 0.65230786 0.82073124 1 -0.615339 0 -0.086981 -0.121576 0 1.377944 0
qmof_database/relaxed_structures/qmof-947248f.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ag2H8C12N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.31655267
5
+ _cell_length_b 9.24651758
6
+ _cell_length_c 11.67917215
7
+ _cell_angle_alpha 90.27825299
8
+ _cell_angle_beta 99.04559037
9
+ _cell_angle_gamma 105.91783673
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ag2H8C12N2O7
12
+ _chemical_formula_sum 'Ag4 H16 C24 N4 O14'
13
+ _cell_volume 646.99409598
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 0.78680047 0.71131167 0.19308818 1 0 0.634873 0 1.235528 0 0 0.508754 0 1.657932 0 0 0.545108 0 1.602416 0 0 0.434742 0.483747 0 1.696262 0
49
+ Ag Ag1 1 0.21320256 0.28868845 0.80691292 1 0 0.634878 0 1.235538 0 0 0.50877 0 1.657918 0 0 0.545121 0 1.602408 0 0 0.434759 0.483762 0 1.696243 0
50
+ Ag Ag2 1 0.91280416 0.49977773 0.38068459 1 0 0.584946 0 1.440296 0 0 0.47779 0 1.897615 0 0 0.509876 0 1.838717 0 0 0.414828 0.455767 0 1.938617 0
51
+ Ag Ag3 1 0.08718994 0.50022003 0.61932002 1 0 0.584952 0 1.440305 0 0 0.477787 0 1.897642 0 0 0.509875 0 1.838736 0 0 0.414805 0.455762 0 1.938643 0
52
+ H H4 1 0.10311348 0.39969781 0.99914896 1 0 0.111484 0 0.9486 0 0 0.12064 0 1.012608 0 0 0.124401 0 1.008449 0 0 0.110674 0.117613 0 1.01628 0
53
+ H H5 1 0.89687898 0.60030008 0.00084696 1 0 0.11146 0 0.948653 0 0 0.120614 0 1.012659 0 0 0.124373 0 1.0085 0 0 0.110661 0.117588 0 1.016331 0
54
+ H H6 1 0.75430297 0.18048883 0.95975492 1 0 0.127412 0 0.946639 0 0 0.139962 0 0.998023 0 0 0.143967 0 0.995618 0 0 0.118838 0.136996 0 0.999905 0
55
+ H H7 1 0.24569435 0.81950119 0.04024300 1 0 0.127431 0 0.946627 0 0 0.139956 0 0.998058 0 0 0.143982 0 0.995617 0 0 0.118821 0.13699 0 0.999939 0
56
+ H H8 1 0.72152759 0.96088232 0.08841161 1 0 0.107771 0 0.958437 0 0 0.11392 0 1.030363 0 0 0.118397 0 1.024743 0 0 0.124357 0.11055 0 1.034773 0
57
+ H H9 1 0.27847729 0.03911442 0.91159045 1 0 0.107762 0 0.958463 0 0 0.113915 0 1.030388 0 0 0.118391 0 1.024768 0 0 0.124356 0.110546 0 1.034794 0
58
+ H H10 1 0.77158576 0.97347289 0.36109864 1 0 0.116947 0 0.967649 0 0 0.120457 0 1.035792 0 0 0.125266 0 1.031174 0 0 0.125538 0.11702 0 1.039131 0
59
+ H H11 1 0.22841656 0.02652947 0.63890243 1 0 0.116982 0 0.967636 0 0 0.12045 0 1.035848 0 0 0.125256 0 1.031235 0 0 0.125555 0.117011 0 1.039187 0
60
+ H H12 1 0.87395130 0.13199955 0.55058857 1 0 0.125292 0 0.941809 0 0 0.133551 0 1.00042 0 0 0.137403 0 0.998931 0 0 0.112797 0.130829 0 1.001729 0
61
+ H H13 1 0.12604899 0.86800161 0.44941660 1 0 0.125335 0 0.941772 0 0 0.13353 0 1.000447 0 0 0.137381 0 0.998958 0 0 0.112801 0.130805 0 1.001758 0
62
+ H H14 1 0.63192688 0.29597026 0.58822225 1 0 0.120046 0 0.977065 0 0 0.125902 0 1.044043 0 0 0.130836 0 1.038714 0 0 0.107794 0.122347 0 1.047924 0
63
+ H H15 1 0.36806353 0.70402645 0.41177605 1 0 0.120116 0 0.976869 0 0 0.125838 0 1.044 0 0 0.130822 0 1.038615 0 0 0.107776 0.12228 0 1.047894 0
64
+ H H16 1 0.26922048 0.79254047 0.22687617 1 0 0.404917 0 0.905842 0 0 0.371486 0 0.978637 0 0 0.381784 0 0.963803 0 0 0.281518 0.364464 0 0.988699 0
65
+ H H17 1 0.73078871 0.20746310 0.77312206 1 0 0.404986 0 0.90576 0 0 0.371561 0 0.97854 0 0 0.381863 0 0.963699 0 0 0.281572 0.36454 0 0.988601 0
66
+ H H18 1 0.25453619 0.62346554 0.19514097 1 0 0.42323 0 0.876277 0 0 0.395666 0 0.934264 0 0 0.405444 0 0.92021 0 0 0.287327 0.388791 0 0.944143 0
67
+ H H19 1 0.74547346 0.37653914 0.80485817 1 0 0.423236 0 0.876278 0 0 0.395664 0 0.934278 0 0 0.405446 0 0.920218 0 0 0.28732 0.388786 0 0.94416 0
68
+ C C20 1 0.46921095 0.41711010 0.16461457 1 0 0.66087 0 3.900354 0 0 0.606037 0 4.190443 0 0 0.640707 0 4.186099 0 0 0.205715 0.582701 0 4.192211 0
69
+ C C21 1 0.53078724 0.58289005 0.83538271 1 0 0.661059 0 3.900115 0 0 0.606216 0 4.190221 0 0 0.640888 0 4.185877 0 0 0.205853 0.582888 0 4.19198 0
70
+ C C22 1 0.25321590 0.29365288 0.14113281 1 0 -0.07174 0 3.693405 0 0 -0.056298 0 3.932338 0 0 -0.063529 0 3.948663 0 0 0.00567 -0.052046 0 3.921722 0
71
+ C C23 1 0.74677794 0.70634832 0.85886755 1 0 -0.071828 0 3.693331 0 0 -0.056407 0 3.932264 0 0 -0.063647 0 3.948603 0 0 0.005604 -0.052157 0 3.921658 0
72
+ C C24 1 0.08319865 0.30073029 0.05098384 1 0 -0.056386 0 3.716675 0 0 -0.088237 0 3.979373 0 0 -0.082632 0 3.99137 0 0 -0.076031 -0.092342 0 3.972386 0
73
+ C C25 1 0.91679543 0.69926754 0.94901649 1 0 -0.056356 0 3.716756 0 0 -0.088179 0 3.979423 0 0 -0.082573 0 3.991431 0 0 -0.076003 -0.092285 0 3.972442 0
74
+ C C26 1 0.88921729 0.18102459 0.03004807 1 0 -0.060736 0 3.727719 0 0 -0.076277 0 3.984662 0 0 -0.079637 0 4.000567 0 0 -0.07282 -0.074046 0 3.974201 0
75
+ C C27 1 0.11077910 0.81897102 0.96995156 1 0 -0.06077 0 3.727835 0 0 -0.076319 0 3.984827 0 0 -0.079691 0 4.000717 0 0 -0.072825 -0.074088 0 3.974364 0
76
+ C C28 1 0.86727005 0.05806893 0.09813049 1 0 0.017085 0 3.605996 0 0 -0.029437 0 3.875637 0 0 -0.022375 0 3.887686 0 0 0.038798 -0.034669 0 3.868041 0
77
+ C C29 1 0.13273046 0.94192893 0.90187037 1 0 0.017127 0 3.606017 0 0 -0.029389 0 3.875646 0 0 -0.022337 0 3.887723 0 0 0.038792 -0.034616 0 3.868046 0
78
+ C C30 1 0.22263461 0.16999583 0.21158845 1 0 0.10692 0 3.628478 0 0 0.08712 0 3.878717 0 0 0.096467 0 3.890412 0 0 0.129435 0.081577 0 3.870619 0
79
+ C C31 1 0.77737297 0.83000775 0.78840879 1 0 0.10692 0 3.628607 0 0 0.087157 0 3.87879 0 0 0.096516 0 3.89046 0 0 0.129468 0.081605 0 3.870707 0
80
+ C C32 1 0.38599990 0.15825349 0.31443808 1 0 0.09504 0 3.629152 0 0 0.075477 0 3.879165 0 0 0.085013 0 3.891717 0 0 0.122557 0.069471 0 3.870348 0
81
+ C C33 1 0.61400148 0.84175449 0.68556300 1 0 0.094947 0 3.629376 0 0 0.075421 0 3.879401 0 0 0.084985 0 3.89195 0 0 0.122527 0.069402 0 3.870595 0
82
+ C C34 1 0.68212051 0.05177269 0.38387737 1 0 0.024187 0 3.566761 0 0 -0.017826 0 3.829093 0 0 -0.010507 0 3.84036 0 0 0.036759 -0.022137 0 3.821422 0
83
+ C C35 1 0.31787973 0.94822861 0.61611924 1 0 0.024102 0 3.566908 0 0 -0.01794 0 3.829313 0 0 -0.010624 0 3.840587 0 0 0.036651 -0.022247 0 3.821632 0
84
+ C C36 1 0.73476443 0.14022077 0.48545337 1 0 -0.090568 0 3.765391 0 0 -0.105761 0 4.030844 0 0 -0.110748 0 4.048838 0 0 -0.083614 -0.103209 0 4.019674 0
85
+ C C37 1 0.26523172 0.85977817 0.51454886 1 0 -0.09059 0 3.765593 0 0 -0.105671 0 4.030928 0 0 -0.110658 0 4.048929 0 0 -0.083581 -0.10312 0 4.019767 0
86
+ C C38 1 0.60229380 0.23257040 0.50580299 1 0 -0.07253 0 3.759472 0 0 -0.105453 0 4.026757 0 0 -0.100159 0 4.03859 0 0 -0.084615 -0.10904 0 4.020106 0
87
+ C C39 1 0.39770487 0.76743077 0.49420119 1 0 -0.072519 0 3.759229 0 0 -0.10529 0 4.026514 0 0 -0.100013 0 4.038337 0 0 -0.084552 -0.10889 0 4.019868 0
88
+ C C40 1 0.42498801 0.24098029 0.42016486 1 0 -0.102799 0 3.711034 0 0 -0.086895 0 3.951828 0 0 -0.095876 0 3.970513 0 0 -0.006366 -0.081529 0 3.940228 0
89
+ C C41 1 0.57500700 0.75901973 0.57983986 1 0 -0.102673 0 3.710704 0 0 -0.086906 0 3.951635 0 0 -0.095965 0 3.970428 0 0 -0.006352 -0.081509 0 3.939999 0
90
+ C C42 1 0.27554325 0.33450468 0.44708220 1 0 0.652499 0 3.90174 0 0 0.601822 0 4.184288 0 0 0.636516 0 4.182409 0 0 0.207035 0.577904 0 4.185471 0
91
+ C C43 1 0.72445590 0.66548980 0.55291850 1 0 0.652381 0 3.901596 0 0 0.601729 0 4.184168 0 0 0.636442 0 4.182296 0 0 0.207031 0.577804 0 4.185343 0
92
+ N N44 1 0.03041755 0.05476380 0.18864042 1 0 0.240907 0 3.681506 0 0 0.285977 0 3.941742 0 0 0.286197 0 3.963846 0 0 -0.107433 0.285221 0 3.926626 0
93
+ N N45 1 0.96958202 0.94523966 0.81136130 1 0 0.240879 0 3.681733 0 0 0.285935 0 3.941961 0 0 0.286152 0 3.964069 0 0 -0.107428 0.28518 0 3.926845 0
94
+ N N46 1 0.50782589 0.05866595 0.30086849 1 0 0.25818 0 3.685856 0 0 0.306622 0 3.949079 0 0 0.307052 0 3.968831 0 0 -0.102042 0.30589 0 3.935751 0
95
+ N N47 1 0.49217391 0.94133421 0.69912891 1 0 0.258177 0 3.68581 0 0 0.306632 0 3.949049 0 0 0.307062 0 3.968794 0 0 -0.102056 0.305899 0 3.935723 0
96
+ O O48 1 0.45501199 0.55093090 0.14264077 1 0 -0.634718 0 2.074213 0 0 -0.549361 0 2.327753 0 0 -0.582793 0 2.316365 0 0 -0.322436 -0.525745 0 2.334248 0
97
+ O O49 1 0.54499307 0.44907046 0.85735366 1 0 -0.63474 0 2.074214 0 0 -0.549372 0 2.327757 0 0 -0.582805 0 2.316367 0 0 -0.32245 -0.525757 0 2.334244 0
98
+ O O50 1 0.64569112 0.38266337 0.20192353 1 0 -0.607903 0 1.994652 0 0 -0.548674 0 2.241034 0 0 -0.577727 0 2.233245 0 0 -0.316278 -0.528676 0 2.246084 0
99
+ O O51 1 0.35430247 0.61733345 0.79806904 1 0 -0.607999 0 1.99464 0 0 -0.548761 0 2.241035 0 0 -0.577815 0 2.233242 0 0 -0.316349 -0.528766 0 2.246085 0
100
+ O O52 1 0.00624137 0.94043544 0.25765344 1 0 -0.522178 0 1.91338 0 0 -0.461161 0 2.17501 0 0 -0.490541 0 2.174025 0 0 -0.233286 -0.440284 0 2.175308 0
101
+ O O53 1 0.99376166 0.05956465 0.74234937 1 0 -0.52216 0 1.913509 0 0 -0.461116 0 2.17512 0 0 -0.490498 0 2.174136 0 0 -0.23328 -0.440242 0 2.175422 0
102
+ O O54 1 0.45657413 0.97040938 0.20673338 1 0 -0.537366 0 1.775126 0 0 -0.503416 0 2.00749 0 0 -0.526784 0 2.007387 0 0 -0.230393 -0.486815 0 2.007351 0
103
+ O O55 1 0.54344222 0.02959186 0.79327310 1 0 -0.537392 0 1.775016 0 0 -0.503456 0 2.007374 0 0 -0.526822 0 2.007267 0 0 -0.23039 -0.486853 0 2.007238 0
104
+ O O56 1 0.15833032 0.37594234 0.36219396 1 0 -0.58331 0 2.102535 0 0 -0.508786 0 2.358621 0 0 -0.541404 0 2.352493 0 0 -0.309584 -0.486412 0 2.362451 0
105
+ O O57 1 0.84166354 0.62405879 0.63781068 1 0 -0.583251 0 2.102565 0 0 -0.508706 0 2.358624 0 0 -0.541323 0 2.352489 0 0 -0.309566 -0.486331 0 2.362447 0
106
+ O O58 1 0.28033048 0.36056219 0.55485650 1 0 -0.622526 0 2.099241 0 0 -0.549485 0 2.373388 0 0 -0.581629 0 2.36216 0 0 -0.323103 -0.52668 0 2.380492 0
107
+ O O59 1 0.71966933 0.63943793 0.44514347 1 0 -0.622498 0 2.099297 0 0 -0.549442 0 2.373418 0 0 -0.581585 0 2.36219 0 0 -0.3231 -0.526635 0 2.380522 0
108
+ O O60 1 0.17386852 0.68752352 0.22803113 1 0 -0.84988 0 1.921171 0 0 -0.784131 0 2.127671 0 0 -0.808112 0 2.093665 0 0 -0.596376 -0.767267 0 2.151046 0
109
+ O O61 1 0.82614435 0.31248117 0.77196912 1 0 -0.849922 0 1.921126 0 0 -0.784205 0 2.127628 0 0 -0.808185 0 2.093603 0 0 -0.596426 -0.767341 0 2.151004 0
qmof_database/relaxed_structures/qmof-95f2218.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH8(C5N4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.65328309
5
+ _cell_length_b 9.51957131
6
+ _cell_length_c 9.51960056
7
+ _cell_angle_alpha 101.12259310
8
+ _cell_angle_beta 91.04365126
9
+ _cell_angle_gamma 91.04347547
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH8(C5N4)2
12
+ _chemical_formula_sum 'Cd2 H16 C20 N16'
13
+ _cell_volume 591.36889613
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 0.74999913 0.56447747 0.43552118 1 0 1.029677 0 1.850062 0 0 0.835105 0 2.31455 0 0 0.882753 0 2.27628 0 0 0.787905 0.801038 0 2.340258 0
49
+ Cd Cd1 1 0.24999979 0.43552228 0.56447732 1 0 1.029676 0 1.850061 0 0 0.835104 0 2.314546 0 0 0.882752 0 2.276278 0 0 0.787909 0.801039 0 2.340256 0
50
+ H H2 1 0.88910505 0.96167614 0.11200658 1 0 0.1067 0 0.952633 0 0 0.117622 0 1.013484 0 0 0.120367 0 1.012383 0 0 0.110215 0.115888 0 1.013993 0
51
+ H H3 1 0.61089706 0.88799227 0.03832207 1 0 0.106667 0 0.952647 0 0 0.117605 0 1.013477 0 0 0.12035 0 1.012376 0 0 0.110209 0.115871 0 1.013988 0
52
+ H H4 1 0.11089836 0.03832255 0.88799283 1 0 0.106681 0 0.952641 0 0 0.117616 0 1.013483 0 0 0.120362 0 1.012382 0 0 0.110206 0.115886 0 1.013991 0
53
+ H H5 1 0.38910190 0.11200855 0.96167768 1 0 0.106693 0 0.952638 0 0 0.117613 0 1.013492 0 0 0.120359 0 1.012391 0 0 0.110218 0.115882 0 1.014002 0
54
+ H H6 1 0.13969901 0.77143673 0.52390102 1 0 0.066604 0 0.996953 0 0 0.068597 0 1.074253 0 0 0.070188 0 1.07381 0 0 0.107792 0.067542 0 1.074513 0
55
+ H H7 1 0.36029825 0.47610064 0.22856336 1 0 0.066603 0 0.996972 0 0 0.06859 0 1.074282 0 0 0.070179 0 1.073838 0 0 0.10779 0.067535 0 1.074536 0
56
+ H H8 1 0.86029407 0.22856842 0.47610471 1 0 0.066629 0 0.996843 0 0 0.068582 0 1.074206 0 0 0.070167 0 1.073758 0 0 0.107784 0.067481 0 1.074499 0
57
+ H H9 1 0.63970369 0.52389910 0.77143517 1 0 0.066664 0 0.996924 0 0 0.06862 0 1.074246 0 0 0.070208 0 1.073801 0 0 0.107797 0.067551 0 1.074516 0
58
+ H H10 1 0.34485548 0.96236962 0.43897998 1 0 0.102036 0 0.95053 0 0 0.109533 0 1.015858 0 0 0.112449 0 1.01508 0 0 0.104576 0.107538 0 1.016379 0
59
+ H H11 1 0.15514394 0.56102053 0.03762807 1 0 0.102041 0 0.950495 0 0 0.109525 0 1.015842 0 0 0.112442 0 1.015062 0 0 0.10455 0.107516 0 1.016372 0
60
+ H H12 1 0.65514198 0.03763123 0.56102290 1 0 0.102048 0 0.950485 0 0 0.109537 0 1.015822 0 0 0.112452 0 1.015044 0 0 0.104568 0.107536 0 1.016351 0
61
+ H H13 1 0.84485940 0.43897600 0.96236884 1 0 0.102081 0 0.950419 0 0 0.109551 0 1.015788 0 0 0.112467 0 1.015006 0 0 0.104557 0.107522 0 1.01634 0
62
+ H H14 1 0.21199428 0.05892547 0.22819295 1 0 0.09322 0 0.967404 0 0 0.099807 0 1.034086 0 0 0.101719 0 1.033368 0 0 0.103473 0.098166 0 1.034822 0
63
+ H H15 1 0.28800730 0.77180649 0.94107205 1 0 0.093234 0 0.967416 0 0 0.099828 0 1.034079 0 0 0.101739 0 1.033362 0 0 0.103495 0.098184 0 1.034816 0
64
+ H H16 1 0.78800765 0.94107430 0.77180769 1 0 0.093236 0 0.967388 0 0 0.099822 0 1.034066 0 0 0.101734 0 1.03335 0 0 0.103477 0.098179 0 1.034806 0
65
+ H H17 1 0.71199310 0.22819219 0.05892627 1 0 0.093228 0 0.967393 0 0 0.099814 0 1.034073 0 0 0.101725 0 1.033356 0 0 0.103469 0.098173 0 1.034813 0
66
+ C C18 1 0.84556941 0.81201011 0.25432367 1 0 0.183524 0 3.745972 0 0 0.179808 0 3.983783 0 0 0.186595 0 4.003855 0 0 0.123873 0.175208 0 3.970173 0
67
+ C C19 1 0.65443116 0.74567473 0.18798775 1 0 0.183617 0 3.745816 0 0 0.179837 0 3.983682 0 0 0.186661 0 4.003715 0 0 0.123885 0.175237 0 3.970071 0
68
+ C C20 1 0.15442955 0.18799073 0.74567713 1 0 0.183521 0 3.746019 0 0 0.179768 0 3.98388 0 0 0.186583 0 4.003911 0 0 0.123863 0.17517 0 3.970261 0
69
+ C C21 1 0.34556931 0.25432609 0.81201202 1 0 0.183605 0 3.745835 0 0 0.179832 0 3.983714 0 0 0.186646 0 4.003744 0 0 0.123865 0.175237 0 3.970097 0
70
+ C C22 1 0.94826903 0.92083203 0.20292531 1 0 -0.121326 0 3.694272 0 0 -0.143616 0 3.947162 0 0 -0.150398 0 3.968463 0 0 -0.072447 -0.139214 0 3.932628 0
71
+ C C23 1 0.55173350 0.79707414 0.07916614 1 0 -0.121287 0 3.694191 0 0 -0.143568 0 3.947101 0 0 -0.15036 0 3.968395 0 0 -0.072457 -0.139172 0 3.932573 0
72
+ C C24 1 0.05173143 0.07916881 0.79707550 1 0 -0.121346 0 3.694348 0 0 -0.143639 0 3.94725 0 0 -0.150432 0 3.968546 0 0 -0.072467 -0.139239 0 3.932719 0
73
+ C C25 1 0.44826843 0.20292561 0.92083239 1 0 -0.121359 0 3.694264 0 0 -0.143635 0 3.947175 0 0 -0.150427 0 3.968468 0 0 -0.07247 -0.139231 0 3.932642 0
74
+ C C26 1 0.09222769 0.81604723 0.43194751 1 0 0.132777 0 3.73056 0 0 0.102016 0 3.985837 0 0 0.108548 0 4.005547 0 0 0.041808 0.097727 0 3.972382 0
75
+ C C27 1 0.40777263 0.56805206 0.18395110 1 0 0.132745 0 3.730544 0 0 0.10198 0 3.985829 0 0 0.108514 0 4.005539 0 0 0.041792 0.09769 0 3.972364 0
76
+ C C28 1 0.90776984 0.18395577 0.56805682 1 0 0.132798 0 3.7304 0 0 0.102053 0 3.985668 0 0 0.108597 0 4.005369 0 0 0.041818 0.097804 0 3.972224 0
77
+ C C29 1 0.59222926 0.43194660 0.81604618 1 0 0.132762 0 3.730626 0 0 0.102044 0 3.985873 0 0 0.108584 0 4.00558 0 0 0.041846 0.09777 0 3.972415 0
78
+ C C30 1 0.20375811 0.92236251 0.38494908 1 0 -0.104359 0 3.714667 0 0 -0.119619 0 3.968685 0 0 -0.12619 0 3.991074 0 0 -0.083581 -0.115408 0 3.95357 0
79
+ C C31 1 0.29624271 0.61505157 0.07763461 1 0 -0.104295 0 3.714619 0 0 -0.119538 0 3.96862 0 0 -0.126109 0 3.991008 0 0 -0.083533 -0.115314 0 3.953508 0
80
+ C C32 1 0.79623939 0.07763941 0.61505401 1 0 -0.104318 0 3.714588 0 0 -0.11956 0 3.968585 0 0 -0.126133 0 3.990971 0 0 -0.083546 -0.115343 0 3.953465 0
81
+ C C33 1 0.70376217 0.38494602 0.92236146 1 0 -0.104347 0 3.714587 0 0 -0.119594 0 3.968579 0 0 -0.126167 0 3.990966 0 0 -0.083574 -0.115348 0 3.953471 0
82
+ C C34 1 0.12925300 0.97570674 0.26840093 1 0 -0.005155 0 3.721532 0 0 -0.022535 0 3.971223 0 0 -0.020048 0 3.99191 0 0 -0.068172 -0.02369 0 3.956944 0
83
+ C C35 1 0.37074976 0.73159905 0.02429007 1 0 -0.005246 0 3.721608 0 0 -0.022637 0 3.971307 0 0 -0.02015 0 3.991993 0 0 -0.068202 -0.023789 0 3.957026 0
84
+ C C36 1 0.87074744 0.02429304 0.73160180 1 0 -0.005195 0 3.721493 0 0 -0.022575 0 3.971176 0 0 -0.020087 0 3.991862 0 0 -0.068155 -0.023731 0 3.956907 0
85
+ C C37 1 0.62925514 0.26839962 0.97570725 1 0 -0.005235 0 3.721555 0 0 -0.02261 0 3.971237 0 0 -0.020122 0 3.991923 0 0 -0.068167 -0.023764 0 3.956954 0
86
+ N N38 1 0.04440858 0.34313748 0.24321881 1 0 0.39731 0 4.23189 0 0 0.430916 0 4.507708 0 0 0.447101 0 4.536265 0 0 0.080035 0.42018 0 4.487754 0
87
+ N N39 1 0.45559147 0.75678028 0.65686278 1 0 0.397309 0 4.231739 0 0 0.430911 0 4.507571 0 0 0.447096 0 4.536126 0 0 0.080026 0.420173 0 4.487622 0
88
+ N N40 1 0.95559329 0.65686007 0.75677407 1 0 0.39728 0 4.231786 0 0 0.430882 0 4.507618 0 0 0.447068 0 4.536178 0 0 0.08011 0.420143 0 4.487667 0
89
+ N N41 1 0.54440602 0.24322163 0.34313925 1 0 0.397319 0 4.231689 0 0 0.430926 0 4.5075 0 0 0.447114 0 4.536056 0 0 0.080128 0.420192 0 4.487542 0
90
+ N N42 1 0.91869297 0.76233366 0.36825211 1 0 -0.368934 0 3.259238 0 0 -0.295373 0 3.51503 0 0 -0.314285 0 3.534012 0 0 -0.330099 -0.282346 0 3.501717 0
91
+ N N43 1 0.58130615 0.63174709 0.23766497 1 0 -0.368957 0 3.259231 0 0 -0.295378 0 3.515046 0 0 -0.314299 0 3.534016 0 0 -0.330102 -0.28235 0 3.501733 0
92
+ N N44 1 0.08130456 0.23766933 0.63175117 1 0 -0.36896 0 3.259191 0 0 -0.29539 0 3.515002 0 0 -0.314308 0 3.533964 0 0 -0.330117 -0.282364 0 3.501672 0
93
+ N N45 1 0.41869582 0.36825374 0.76233481 1 0 -0.368981 0 3.259282 0 0 -0.295402 0 3.515067 0 0 -0.314325 0 3.534039 0 0 -0.330105 -0.282379 0 3.501757 0
94
+ N N46 1 0.01653750 0.40963035 0.36231193 1 0 -0.613339 0 2.755303 0 0 -0.562707 0 3.062738 0 0 -0.588687 0 3.069076 0 0 -0.325323 -0.544606 0 3.057448 0
95
+ N N47 1 0.48346272 0.63768894 0.59037025 1 0 -0.613317 0 2.755272 0 0 -0.562697 0 3.062716 0 0 -0.588674 0 3.069053 0 0 -0.325312 -0.544601 0 3.057449 0
96
+ N N48 1 0.98346306 0.59037373 0.63769264 1 0 -0.613265 0 2.755532 0 0 -0.562659 0 3.063001 0 0 -0.588626 0 3.069336 0 0 -0.325363 -0.54457 0 3.057741 0
97
+ N N49 1 0.51653615 0.36230868 0.40962996 1 0 -0.613324 0 2.755364 0 0 -0.562707 0 3.062811 0 0 -0.58868 0 3.069147 0 0 -0.325381 -0.544617 0 3.05754 0
98
+ N N50 1 0.07439568 0.27897563 0.12832950 1 0 -0.383905 0 2.405252 0 0 -0.381966 0 2.636841 0 0 -0.388712 0 2.64742 0 0 -0.186082 -0.377474 0 2.629905 0
99
+ N N51 1 0.42560393 0.87167123 0.72102634 1 0 -0.383916 0 2.405102 0 0 -0.381983 0 2.636705 0 0 -0.388731 0 2.647284 0 0 -0.186083 -0.377475 0 2.629748 0
100
+ N N52 1 0.92560038 0.72102845 0.87167606 1 0 -0.383971 0 2.404821 0 0 -0.382038 0 2.636424 0 0 -0.388796 0 2.647008 0 0 -0.186158 -0.377525 0 2.629459 0
101
+ N N53 1 0.57439491 0.12832531 0.27897262 1 0 -0.383949 0 2.404956 0 0 -0.382018 0 2.636558 0 0 -0.388772 0 2.647138 0 0 -0.186146 -0.377508 0 2.629596 0
qmof_database/relaxed_structures/qmof-96eb05f.cif ADDED
@@ -0,0 +1,205 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH15C20N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.42488479
5
+ _cell_length_b 14.91000806
6
+ _cell_length_c 17.03042343
7
+ _cell_angle_alpha 90.00051724
8
+ _cell_angle_beta 95.04408181
9
+ _cell_angle_gamma 89.99999105
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH15C20N2O5
12
+ _chemical_formula_sum 'Zn4 H60 C80 N8 O20'
13
+ _cell_volume 1878.05327080
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 0.74688452 0.85079793 0.31968992 1 1.247866 0 0.689086 0.750726 0 2.370943 0
35
+ Zn Zn1 1 0.75311503 0.35079748 0.18030920 1 1.247898 0 0.689179 0.750933 0 2.370932 0
36
+ Zn Zn2 1 0.25310902 0.14920461 0.68030902 1 1.247863 0 0.689136 0.750837 0 2.37107 0
37
+ Zn Zn3 1 0.24688656 0.64920706 0.81969186 1 1.247896 0 0.689093 0.750754 0 2.371154 0
38
+ H H4 1 0.02033613 0.95175017 0.42665822 1 0.14938 0 0.121925 0.104076 0 1.012007 0
39
+ H H5 1 0.47967550 0.45175263 0.07334343 1 0.149562 0 0.121919 0.104105 0 1.012051 0
40
+ H H6 1 0.97967888 0.04824231 0.57334695 1 0.149731 0 0.121902 0.104053 0 1.011938 0
41
+ H H7 1 0.52032213 0.54825058 0.92665451 1 0.14968 0 0.121952 0.104132 0 1.01202 0
42
+ H H8 1 0.70967791 0.01085153 0.21963333 1 0.128376 0 0.120498 0.093101 0 1.014906 0
43
+ H H9 1 0.79032642 0.51085693 0.28036918 1 0.128416 0 0.120458 0.09305 0 1.014906 0
44
+ H H10 1 0.29034522 0.98914833 0.78037162 1 0.128372 0 0.120501 0.09311 0 1.014696 0
45
+ H H11 1 0.20966172 0.48914896 0.71962952 1 0.128342 0 0.120488 0.093077 0 1.014796 0
46
+ H H12 1 0.92461839 0.12672853 0.18236504 1 0.114833 0 0.115042 0.127097 0 1.003126 0
47
+ H H13 1 0.57539295 0.62673903 0.31763576 1 0.114475 0 0.11509 0.127216 0 1.003007 0
48
+ H H14 1 0.07541832 0.87325925 0.81763874 1 0.114393 0 0.115144 0.127331 0 1.002847 0
49
+ H H15 1 0.42459520 0.37326619 0.68236235 1 0.114574 0 0.115121 0.127287 0 1.00293 0
50
+ H H16 1 0.24758797 0.06801140 0.40086376 1 0.107288 0 0.117247 0.124717 0 0.986437 0
51
+ H H17 1 0.25242867 0.56802031 0.09913155 1 0.107738 0 0.117251 0.124847 0 0.986364 0
52
+ H H18 1 0.75244474 0.93197236 0.59913809 1 0.107304 0 0.117228 0.124595 0 0.986477 0
53
+ H H19 1 0.74756637 0.43198558 0.90086275 1 0.107724 0 0.117177 0.124547 0 0.986498 0
54
+ H H20 1 0.10243600 0.22321800 0.16013560 1 0.139166 0 0.109046 0.12522 0 1.054636 0
55
+ H H21 1 0.39756997 0.72322736 0.33986223 1 0.139094 0 0.109039 0.125198 0 1.054709 0
56
+ H H22 1 0.89758448 0.77677246 0.83986747 1 0.138973 0 0.109033 0.125153 0 1.054787 0
57
+ H H23 1 0.60242114 0.27677853 0.66012779 1 0.139022 0 0.109057 0.12522 0 1.05474 0
58
+ H H24 1 0.46506541 0.12160602 0.35358383 1 0.095971 0 0.115976 0.124349 0 0.986423 0
59
+ H H25 1 0.03494719 0.62161611 0.14641349 1 0.096102 0 0.115969 0.124305 0 0.986564 0
60
+ H H26 1 0.53496465 0.87838243 0.64641614 1 0.095158 0 0.115943 0.124352 0 0.986491 0
61
+ H H27 1 0.96503707 0.37839045 0.85357917 1 0.095035 0 0.115945 0.124339 0 0.986517 0
62
+ H H28 1 0.35754366 0.31181800 0.11933453 1 0.114762 0 0.121051 0.096369 0 0.999251 0
63
+ H H29 1 0.14246239 0.81182713 0.38066518 1 0.114841 0 0.121081 0.09641 0 0.999083 0
64
+ H H30 1 0.64247010 0.68817582 0.88066707 1 0.114796 0 0.121068 0.096389 0 0.999089 0
65
+ H H31 1 0.85753131 0.18817541 0.61932848 1 0.114757 0 0.121072 0.096412 0 0.99899 0
66
+ H H32 1 0.69984662 0.22278748 0.30824412 1 0.137862 0 0.119986 0.100122 0 1.006625 0
67
+ H H33 1 0.80016095 0.72279600 0.19175198 1 0.137955 0 0.120004 0.10015 0 1.006585 0
68
+ H H34 1 0.30017674 0.77720567 0.69175378 1 0.138143 0 0.119985 0.100148 0 1.006536 0
69
+ H H35 1 0.19982594 0.27721056 0.80824314 1 0.138043 0 0.119958 0.100139 0 1.006605 0
70
+ H H36 1 0.12735137 0.95928012 0.18872216 1 0.117797 0 0.101658 0.115096 0 1.052546 0
71
+ H H37 1 0.37264785 0.45927833 0.31128722 1 0.117948 0 0.10165 0.115126 0 1.052465 0
72
+ H H38 1 0.87264473 0.04072375 0.81128158 1 0.117372 0 0.101645 0.115111 0 1.052524 0
73
+ H H39 1 0.62735093 0.54072555 0.68871723 1 0.116711 0 0.10168 0.115133 0 1.052562 0
74
+ H H40 1 0.94885153 0.81856655 0.97375096 1 0.068375 0 0.103339 0.11338 0 1.048816 0
75
+ H H41 1 0.55114047 0.31855247 0.52624931 1 0.068117 0 0.103387 0.113482 0 1.048924 0
76
+ H H42 1 0.05114340 0.18144537 0.02624686 1 0.068172 0 0.103393 0.11351 0 1.048832 0
77
+ H H43 1 0.44885163 0.68144537 0.47375250 1 0.06831 0 0.103379 0.113479 0 1.048854 0
78
+ H H44 1 0.46853333 0.76071166 0.09453245 1 0.100835 0 0.101774 0.110348 0 1.029427 0
79
+ H H45 1 0.03145782 0.26070683 0.40546503 1 0.100796 0 0.101813 0.110371 0 1.029215 0
80
+ H H46 1 0.53145743 0.23929222 0.90546872 1 0.100797 0 0.101827 0.110375 0 1.029246 0
81
+ H H47 1 0.96853848 0.73929302 0.59453227 1 0.100801 0 0.101803 0.110371 0 1.029227 0
82
+ H H48 1 0.66993767 0.86478835 0.02177945 1 0.041673 0 0.099378 0.06755 0 0.982583 0
83
+ H H49 1 0.83006711 0.36478089 0.47822647 1 0.041767 0 0.099371 0.067534 0 0.98263 0
84
+ H H50 1 0.33005976 0.13521687 0.97822494 1 0.041629 0 0.099418 0.067611 0 0.982579 0
85
+ H H51 1 0.16993461 0.63521359 0.52177049 1 0.041666 0 0.099421 0.067551 0 0.982592 0
86
+ H H52 1 0.77689684 0.94401646 0.96169941 1 0.043664 0 0.096036 0.061451 0 0.99889 0
87
+ H H53 1 0.72309118 0.44400987 0.53830461 1 0.043701 0 0.096001 0.061458 0 0.998939 0
88
+ H H54 1 0.22307359 0.05599211 0.03830261 1 0.043543 0 0.095988 0.061432 0 0.99888 0
89
+ H H55 1 0.27691849 0.55598462 0.46169797 1 0.043719 0 0.096024 0.061486 0 0.998909 0
90
+ H H56 1 0.63999636 0.06968555 0.03299276 1 0.050931 0 0.090095 0.090209 0 1.008904 0
91
+ H H57 1 0.85998362 0.56967878 0.46701207 1 0.050313 0 0.090089 0.090188 0 1.008972 0
92
+ H H58 1 0.35996845 0.93031632 0.96701606 1 0.050733 0 0.090123 0.090299 0 1.008805 0
93
+ H H59 1 0.14001942 0.43031504 0.53298611 1 0.050684 0 0.090114 0.090239 0 1.008908 0
94
+ H H60 1 0.52781868 0.99129568 0.09021206 1 0.024341 0 0.090362 0.087888 0 1.004576 0
95
+ H H61 1 0.97216342 0.49129220 0.40978975 1 0.024699 0 0.090296 0.087843 0 1.004538 0
96
+ H H62 1 0.47215703 0.00870082 0.90979431 1 0.024806 0 0.090307 0.0879 0 1.004577 0
97
+ H H63 1 0.02783831 0.50870295 0.59020720 1 0.024744 0 0.090289 0.087838 0 1.004612 0
98
+ C C64 1 0.00627282 0.99305504 0.37363083 1 0.48631 0 0.051343 0.091011 0 3.921341 0
99
+ C C65 1 0.49373481 0.49305402 0.12637097 1 0.486205 0 0.051346 0.091002 0 3.921356 0
100
+ C C66 1 0.99374082 0.00694213 0.62637487 1 0.481631 0 0.051427 0.091151 0 3.921059 0
101
+ C C67 1 0.50626416 0.50694785 0.87362762 1 0.481972 0 0.051406 0.090955 0 3.921291 0
102
+ C C68 1 0.83153229 0.02586713 0.25762728 1 0.441394 0 0.051518 0.097556 0 3.936101 0
103
+ C C69 1 0.66847347 0.52587149 0.24237365 1 0.44094 0 0.051506 0.097603 0 3.936257 0
104
+ C C70 1 0.16848413 0.97413004 0.74237619 1 0.440758 0 0.051455 0.097537 0 3.935956 0
105
+ C C71 1 0.33152005 0.47413306 0.75762588 1 0.440838 0 0.051495 0.097542 0 3.936189 0
106
+ C C72 1 0.95300822 0.09101320 0.23782354 1 0.015135 0 -0.071466 -0.158365 0 3.907379 0
107
+ C C73 1 0.54700444 0.59101978 0.26217644 1 0.015803 0 -0.071475 -0.15853 0 3.90753 0
108
+ C C74 1 0.04702045 0.90897793 0.76217753 1 0.015808 0 -0.071472 -0.158562 0 3.907415 0
109
+ C C75 1 0.45298238 0.40898343 0.73782103 1 0.015744 0 -0.071463 -0.158443 0 3.907376 0
110
+ C C76 1 0.11345490 0.10501818 0.28643057 1 -0.000532 0 0.02606 0.114785 0 3.931477 0
111
+ C C77 1 0.38655895 0.60502221 0.21356901 1 -0.000339 0 0.02606 0.114798 0 3.931544 0
112
+ C C78 1 0.88657507 0.89497363 0.71357232 1 -0.00037 0 0.025922 0.114578 0 3.931706 0
113
+ C C79 1 0.61342922 0.39497831 0.78642851 1 -0.00026 0 0.026008 0.114638 0 3.931818 0
114
+ C C80 1 0.13256220 0.05751287 0.35785968 1 -0.024996 0 -0.063885 -0.127489 0 3.901697 0
115
+ C C81 1 0.36745025 0.55751953 0.14213888 1 -0.025284 0 -0.063849 -0.127626 0 3.901691 0
116
+ C C82 1 0.86746510 0.94247491 0.64214192 1 -0.020126 0 -0.063831 -0.12732 0 3.901592 0
117
+ C C83 1 0.63254073 0.44248234 0.85785525 1 -0.02107 0 -0.063845 -0.12721 0 3.901715 0
118
+ C C84 1 0.23286521 0.21779899 0.19439672 1 -0.033548 0 -0.077589 -0.164085 0 3.907363 0
119
+ C C85 1 0.26714075 0.71780734 0.30560106 1 -0.032664 0 -0.077651 -0.16421 0 3.907192 0
120
+ C C86 1 0.76715528 0.78219483 0.80560634 1 -0.032772 0 -0.077567 -0.16402 0 3.907121 0
121
+ C C87 1 0.73285034 0.28219654 0.69438954 1 -0.032828 0 -0.077568 -0.163971 0 3.907224 0
122
+ C C88 1 0.43191320 0.16393773 0.30233350 1 0.055075 0 -0.070182 -0.147946 0 3.922341 0
123
+ C C89 1 0.06809412 0.66394700 0.19766157 1 0.05464 0 -0.070114 -0.147839 0 3.92226 0
124
+ C C90 1 0.56811008 0.83605072 0.69766675 1 0.055574 0 -0.070052 -0.147905 0 3.922289 0
125
+ C C91 1 0.93189558 0.33605956 0.80233015 1 0.055899 0 -0.069978 -0.147717 0 3.922174 0
126
+ C C92 1 0.25928947 0.16303209 0.26144207 1 -0.033006 0 0.021382 0.111768 0 3.946779 0
127
+ C C93 1 0.24071639 0.66303774 0.23855645 1 -0.032814 0 0.021368 0.111902 0 3.946401 0
128
+ C C94 1 0.74072972 0.83695904 0.73855917 1 -0.032947 0 0.02148 0.111971 0 3.946449 0
129
+ C C95 1 0.75926785 0.33696613 0.76143680 1 -0.032897 0 0.02148 0.111772 0 3.946524 0
130
+ C C96 1 0.37441594 0.26975726 0.17170723 1 0.464494 0 0.051657 0.103949 0 3.927199 0
131
+ C C97 1 0.12558869 0.76976451 0.32829267 1 0.463535 0 0.051657 0.103908 0 3.927016 0
132
+ C C98 1 0.62560052 0.73023455 0.82829507 1 0.464193 0 0.051623 0.10388 0 3.926769 0
133
+ C C99 1 0.87439955 0.23023937 0.67170251 1 0.464185 0 0.051512 0.103672 0 3.927033 0
134
+ C C100 1 0.56557946 0.21905695 0.27692414 1 0.406886 0 0.047679 0.089876 0 3.935279 0
135
+ C C101 1 0.93442950 0.71906510 0.22307082 1 0.406584 0 0.047583 0.089705 0 3.935259 0
136
+ C C102 1 0.43444386 0.78093620 0.72307493 1 0.407196 0 0.047424 0.08969 0 3.935428 0
137
+ C C103 1 0.06555739 0.28094146 0.77692430 1 0.407072 0 0.047416 0.089553 0 3.935386 0
138
+ C C104 1 0.44851439 0.87954254 0.21740183 1 1.558136 0 0.191211 0.552106 0 4.245188 0
139
+ C C105 1 0.05148763 0.37954048 0.28260059 1 1.558128 0 0.191217 0.55198 0 4.245421 0
140
+ C C106 1 0.55149267 0.12045866 0.78259771 1 1.558026 0 0.191222 0.552024 0 4.245488 0
141
+ C C107 1 0.94850986 0.62045803 0.71740204 1 1.558178 0 0.191157 0.551971 0 4.245515 0
142
+ C C108 1 0.31103106 0.86184267 0.14905665 1 -0.042313 0 -0.02122 -0.016337 0 4.012295 0
143
+ C C109 1 0.18896288 0.36183728 0.35094351 1 -0.043373 0 -0.021161 -0.016082 0 4.012224 0
144
+ C C110 1 0.68895839 0.13816120 0.85094329 1 -0.043074 0 -0.021154 -0.016043 0 4.012162 0
145
+ C C111 1 0.81103874 0.63816258 0.64905696 1 -0.043445 0 -0.021173 -0.01617 0 4.012256 0
146
+ C C112 1 0.14955173 0.90974672 0.14377000 1 -0.007914 0 -0.094417 -0.201955 0 3.937308 0
147
+ C C113 1 0.35044487 0.40973935 0.35623418 1 -0.007292 0 -0.094454 -0.202122 0 3.937294 0
148
+ C C114 1 0.85044306 0.09025850 0.85623252 1 -0.006851 0 -0.094487 -0.202256 0 3.937382 0
149
+ C C115 1 0.64955132 0.59026184 0.64376663 1 -0.006092 0 -0.094499 -0.202134 0 3.937482 0
150
+ C C116 1 0.01708536 0.89472361 0.08126849 1 0.464945 0 0.08168 0.25512 0 4.077938 0
151
+ C C117 1 0.48291257 0.39471285 0.41873563 1 0.464625 0 0.081822 0.255343 0 4.07789 0
152
+ C C118 1 0.98290268 0.10528295 0.91873314 1 0.464687 0 0.08185 0.25545 0 4.077649 0
153
+ C C119 1 0.51708898 0.60528499 0.58126718 1 0.464617 0 0.081777 0.255241 0 4.077816 0
154
+ C C120 1 0.04783632 0.83125319 0.02340335 1 -0.057603 0 -0.102587 -0.232486 0 3.957708 0
155
+ C C121 1 0.45216293 0.33124235 0.47659857 1 -0.057449 0 -0.102709 -0.232883 0 3.957839 0
156
+ C C122 1 0.95216121 0.16875672 0.97659812 1 -0.057498 0 -0.102706 -0.232839 0 3.957705 0
157
+ C C123 1 0.54783324 0.66875750 0.52340284 1 -0.057662 0 -0.102673 -0.232748 0 3.957613 0
158
+ C C124 1 0.21188929 0.78366169 0.02859866 1 -0.060394 0 -0.025375 -0.02163 0 4.023417 0
159
+ C C125 1 0.28808697 0.28365282 0.47140010 1 -0.060641 0 -0.025278 -0.021399 0 4.023214 0
160
+ C C126 1 0.78809205 0.21634219 0.97140092 1 -0.060371 0 -0.025331 -0.021561 0 4.023261 0
161
+ C C127 1 0.71190522 0.71634301 0.52859878 1 -0.060612 0 -0.025326 -0.021529 0 4.023251 0
162
+ C C128 1 0.34260188 0.79830720 0.09129640 1 0.019402 0 -0.093102 -0.146435 0 3.979123 0
163
+ C C129 1 0.15740005 0.29830173 0.40870478 1 0.020291 0 -0.093183 -0.146628 0 3.979194 0
164
+ C C130 1 0.65739289 0.20169668 0.90870670 1 0.019945 0 -0.093207 -0.146557 0 3.979019 0
165
+ C C131 1 0.84260294 0.70169812 0.59129516 1 0.020324 0 -0.093187 -0.146533 0 3.978986 0
166
+ C C132 1 0.25408415 0.71968530 0.96485772 1 1.538314 0 0.195039 0.557764 0 4.223826 0
167
+ C C133 1 0.24591297 0.21968203 0.53514085 1 1.537494 0 0.195033 0.557882 0 4.223476 0
168
+ C C134 1 0.74591747 0.28032059 0.03514275 1 1.537907 0 0.195011 0.557757 0 4.22385 0
169
+ C C135 1 0.75408874 0.78031581 0.46485669 1 1.538078 0 0.195033 0.557856 0 4.223674 0
170
+ C C136 1 0.72325269 0.93375543 0.01943637 1 0.410148 0 -0.065825 0.041195 0 3.880467 0
171
+ C C137 1 0.77674139 0.43374801 0.48056903 1 0.409878 0 -0.065772 0.041144 0 3.880739 0
172
+ C C138 1 0.27672990 0.06624845 0.98056678 1 0.40997 0 -0.065845 0.041002 0 3.880717 0
173
+ C C139 1 0.22326161 0.56624581 0.51943032 1 0.409751 0 -0.065808 0.041187 0 3.880705 0
174
+ C C140 1 0.57824796 0.00259035 0.03215366 1 -0.035052 0 -0.167397 -0.174668 0 3.945324 0
175
+ C C141 1 0.92173467 0.50258425 0.46784958 1 -0.0347 0 -0.167347 -0.174635 0 3.945394 0
176
+ C C142 1 0.42172501 0.99741219 0.96785376 1 0.010721 0 -0.167328 -0.174755 0 3.945394 0
177
+ C C143 1 0.07826976 0.49741024 0.53214749 1 0.010637 0 -0.167343 -0.174729 0 3.945466 0
178
+ N N144 1 0.53863418 0.27107469 0.21211195 1 -1.234622 0 -0.325931 -0.230972 0 3.54228 0
179
+ N N145 1 0.96137479 0.77108351 0.28788519 1 -1.234466 0 -0.325895 -0.230818 0 3.542323 0
180
+ N N146 1 0.46138368 0.72891845 0.78788865 1 -1.235494 0 -0.325824 -0.230842 0 3.542237 0
181
+ N N147 1 0.03861889 0.22891902 0.71210906 1 -1.235438 0 -0.325795 -0.23067 0 3.542222 0
182
+ N N148 1 0.86085041 0.97474958 0.32282712 1 -1.262826 0 -0.333814 -0.238158 0 3.585251 0
183
+ N N149 1 0.63915867 0.47475046 0.17717692 1 -1.262904 0 -0.333844 -0.238204 0 3.585396 0
184
+ N N150 1 0.13916594 0.02524960 0.67717870 1 -1.262966 0 -0.333874 -0.238299 0 3.585268 0
185
+ N N151 1 0.36083352 0.52525141 0.82282195 1 -1.263021 0 -0.333923 -0.238265 0 3.585456 0
186
+ O O152 1 0.42374442 0.93988615 0.26635421 1 -1.176608 0 -0.332607 -0.563196 0 2.128825 0
187
+ O O153 1 0.07625757 0.43988828 0.23365221 1 -1.176566 0 -0.332603 -0.563146 0 2.128906 0
188
+ O O154 1 0.57626120 0.06011840 0.73364820 1 -1.176533 0 -0.332589 -0.563146 0 2.129005 0
189
+ O O155 1 0.92373316 0.56011828 0.76635013 1 -1.176588 0 -0.332546 -0.563091 0 2.129092 0
190
+ O O156 1 0.59067202 0.82808383 0.22099525 1 -1.177148 0 -0.338345 -0.556962 0 2.324462 0
191
+ O O157 1 0.90932210 0.32808639 0.27900345 1 -1.177137 0 -0.338412 -0.556992 0 2.32448 0
192
+ O O158 1 0.40932154 0.17191401 0.77900310 1 -1.177052 0 -0.338434 -0.557043 0 2.324434 0
193
+ O O159 1 0.09067957 0.67191480 0.72099526 1 -1.177099 0 -0.338365 -0.556989 0 2.324453 0
194
+ O O160 1 0.39718828 0.67457938 0.97112260 1 -1.185601 0 -0.327103 -0.566626 0 2.153522 0
195
+ O O161 1 0.10279926 0.17457136 0.52887695 1 -1.185393 0 -0.327254 -0.566857 0 2.153175 0
196
+ O O162 1 0.60280236 0.32542382 0.02888267 1 -1.185322 0 -0.327173 -0.56674 0 2.15346 0
197
+ O O163 1 0.89720247 0.82542111 0.47112000 1 -1.185357 0 -0.327189 -0.566786 0 2.153343 0
198
+ O O164 1 0.13711554 0.71653342 0.90315603 1 -1.164534 0 -0.336359 -0.550049 0 2.323971 0
199
+ O O165 1 0.36287872 0.21652875 0.59684709 1 -1.163881 0 -0.336294 -0.55006 0 2.323888 0
200
+ O O166 1 0.86288883 0.28347784 0.09684280 1 -1.164546 0 -0.336328 -0.550013 0 2.32404 0
201
+ O O167 1 0.63712012 0.78347043 0.40315561 1 -1.164433 0 -0.336341 -0.550061 0 2.323931 0
202
+ O O168 1 0.86535402 0.94625071 0.08145060 1 -1.069573 0 -0.182835 -0.209478 0 2.557138 0
203
+ O O169 1 0.63464286 0.44623729 0.41855268 1 -1.069337 0 -0.182877 -0.209387 0 2.557182 0
204
+ O O170 1 0.13463675 0.05376055 0.91855056 1 -1.069465 0 -0.182894 -0.209399 0 2.55699 0
205
+ O O171 1 0.36535598 0.55376122 0.58145002 1 -1.069409 0 -0.18284 -0.209349 0 2.557057 0
qmof_database/relaxed_structures/qmof-9714d1f.cif ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH2C2IN3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.74149037
5
+ _cell_length_b 9.39432216
6
+ _cell_length_c 9.75806457
7
+ _cell_angle_alpha 89.99955317
8
+ _cell_angle_beta 90.00055165
9
+ _cell_angle_gamma 108.55549270
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH2C2IN3
12
+ _chemical_formula_sum 'Zn4 H8 C8 I4 N12'
13
+ _cell_volume 585.86920726
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.46213230 0.67606215 0.43101888 1 0 0.780138 0 2.123141 0 0 0.601208 0 2.589981 0 0 0.641213 0 2.548288 0 0 0.601683 0.573875 0 2.618284 0
49
+ Zn Zn1 1 0.03786435 0.82393674 0.93102089 1 0 0.780164 0 2.123139 0 0 0.601191 0 2.589989 0 0 0.641202 0 2.548295 0 0 0.601683 0.573861 0 2.618299 0
50
+ Zn Zn2 1 0.53786497 0.32393566 0.56898115 1 0 0.780157 0 2.123135 0 0 0.601221 0 2.589947 0 0 0.641226 0 2.548253 0 0 0.601696 0.573887 0 2.618251 0
51
+ Zn Zn3 1 0.96213146 0.17606443 0.06897914 1 0 0.780176 0 2.123114 0 0 0.601214 0 2.589987 0 0 0.641219 0 2.548288 0 0 0.601694 0.573879 0 2.61829 0
52
+ H H4 1 0.65063147 0.00635120 0.30351301 1 0 0.081951 0 0.983635 0 0 0.089772 0 1.053263 0 0 0.092287 0 1.049635 0 0 0.115395 0.087829 0 1.055947 0
53
+ H H5 1 0.84937182 0.49364647 0.80351674 1 0 0.081921 0 0.983639 0 0 0.08975 0 1.053243 0 0 0.092264 0 1.049613 0 0 0.115365 0.087804 0 1.055926 0
54
+ H H6 1 0.34936532 0.99364885 0.69648908 1 0 0.08195 0 0.983636 0 0 0.089767 0 1.053258 0 0 0.092283 0 1.049634 0 0 0.115393 0.087824 0 1.055942 0
55
+ H H7 1 0.15063486 0.50635246 0.19648124 1 0 0.081971 0 0.983579 0 0 0.08978 0 1.053217 0 0 0.092297 0 1.049585 0 0 0.115379 0.087835 0 1.055903 0
56
+ H H8 1 0.77390500 0.61259060 0.18229453 1 0 0.090122 0 0.951955 0 0 0.099274 0 1.019394 0 0 0.101856 0 1.015707 0 0 0.121627 0.097315 0 1.022062 0
57
+ H H9 1 0.72609314 0.88740337 0.68229007 1 0 0.09009 0 0.951949 0 0 0.099233 0 1.019424 0 0 0.101813 0 1.015728 0 0 0.121608 0.097276 0 1.022095 0
58
+ H H10 1 0.22609673 0.38741057 0.81770653 1 0 0.090106 0 0.951964 0 0 0.099257 0 1.019407 0 0 0.101837 0 1.015719 0 0 0.121618 0.097297 0 1.022073 0
59
+ H H11 1 0.27389571 0.11258882 0.31771099 1 0 0.090091 0 0.95195 0 0 0.099231 0 1.01942 0 0 0.101815 0 1.015725 0 0 0.121594 0.09727 0 1.022093 0
60
+ C C12 1 0.77396997 0.72820216 0.18869804 1 0 0.232966 0 3.688424 0 0 0.171934 0 3.957775 0 0 0.187216 0 3.969209 0 0 0.145349 0.161975 0 3.949945 0
61
+ C C13 1 0.72602827 0.77179515 0.68869442 1 0 0.233114 0 3.688339 0 0 0.172069 0 3.957719 0 0 0.187361 0 3.96914 0 0 0.1454 0.162108 0 3.949893 0
62
+ C C14 1 0.22602683 0.27180126 0.81130404 1 0 0.232966 0 3.688425 0 0 0.17192 0 3.957778 0 0 0.187205 0 3.969208 0 0 0.145349 0.161961 0 3.949943 0
63
+ C C15 1 0.27396604 0.22820266 0.31130561 1 0 0.233015 0 3.688487 0 0 0.171966 0 3.95786 0 0 0.187251 0 3.969286 0 0 0.145388 0.162005 0 3.950029 0
64
+ C C16 1 0.70950749 0.92759620 0.24874796 1 0 0.219147 0 3.712447 0 0 0.160934 0 3.975398 0 0 0.1754 0 3.988357 0 0 0.142629 0.15153 0 3.966534 0
65
+ C C17 1 0.79049742 0.57240077 0.74874927 1 0 0.219157 0 3.712368 0 0 0.160945 0 3.975323 0 0 0.175412 0 3.988283 0 0 0.14266 0.151539 0 3.966453 0
66
+ C C18 1 0.29049276 0.07240497 0.75125310 1 0 0.219149 0 3.712484 0 0 0.160909 0 3.975421 0 0 0.175369 0 3.988391 0 0 0.14263 0.151502 0 3.966557 0
67
+ C C19 1 0.20950926 0.42759816 0.25124872 1 0 0.219058 0 3.712301 0 0 0.160849 0 3.975257 0 0 0.175315 0 3.988211 0 0 0.142629 0.151444 0 3.96639 0
68
+ I I20 1 0.18670134 0.80712016 0.45235067 1 0 -0.485319 0 1.048688 0 0 -0.439479 0 1.371944 0 0 -0.457967 0 1.349482 0 0 -0.24597 -0.426283 0 1.387194 0
69
+ I I21 1 0.31331143 0.69288760 0.95234817 1 0 -0.485314 0 1.048642 0 0 -0.439474 0 1.371902 0 0 -0.457962 0 1.349439 0 0 -0.245977 -0.42628 0 1.387151 0
70
+ I I22 1 0.81330138 0.19287989 0.54765346 1 0 -0.485331 0 1.048632 0 0 -0.439502 0 1.371895 0 0 -0.457988 0 1.349429 0 0 -0.245989 -0.426308 0 1.387145 0
71
+ I I23 1 0.68670072 0.30712368 0.04765391 1 0 -0.485331 0 1.048659 0 0 -0.439499 0 1.371933 0 0 -0.457982 0 1.349466 0 0 -0.245982 -0.426304 0 1.387183 0
72
+ N N24 1 0.87865832 0.83591834 0.10267784 1 0 -0.258281 0 3.243785 0 0 -0.184066 0 3.536632 0 0 -0.200704 0 3.549988 0 0 -0.259402 -0.173089 0 3.527671 0
73
+ N N25 1 0.62134478 0.66407944 0.60267641 1 0 -0.258295 0 3.24368 0 0 -0.184111 0 3.536577 0 0 -0.200744 0 3.549928 0 0 -0.259419 -0.173138 0 3.52762 0
74
+ N N26 1 0.12134145 0.16408508 0.89732219 1 0 -0.25826 0 3.243852 0 0 -0.184087 0 3.53672 0 0 -0.20072 0 3.550071 0 0 -0.259416 -0.173104 0 3.52775 0
75
+ N N27 1 0.37865447 0.33591612 0.39732362 1 0 -0.258233 0 3.243809 0 0 -0.184033 0 3.536688 0 0 -0.200669 0 3.550043 0 0 -0.259389 -0.173049 0 3.527716 0
76
+ N N28 1 0.83785350 0.96437073 0.14179259 1 0 -0.25865 0 3.229054 0 0 -0.186035 0 3.517827 0 0 -0.202569 0 3.531717 0 0 -0.260746 -0.175084 0 3.508452 0
77
+ N N29 1 0.66215009 0.53562684 0.64179132 1 0 -0.258599 0 3.228869 0 0 -0.185975 0 3.517637 0 0 -0.202513 0 3.53153 0 0 -0.260721 -0.175023 0 3.508261 0
78
+ N N30 1 0.16214379 0.03563045 0.85820949 1 0 -0.25863 0 3.229025 0 0 -0.185955 0 3.517732 0 0 -0.202493 0 3.531628 0 0 -0.260718 -0.175006 0 3.508359 0
79
+ N N31 1 0.33785461 0.46437096 0.35820564 1 0 -0.258665 0 3.229077 0 0 -0.186062 0 3.517862 0 0 -0.202596 0 3.531752 0 0 -0.260778 -0.175112 0 3.508483 0
80
+ N N32 1 0.66627368 0.78125157 0.28183176 1 0 -0.40208 0 3.285768 0 0 -0.313522 0 3.574954 0 0 -0.336709 0 3.586161 0 0 -0.360558 -0.298044 0 3.567025 0
81
+ N N33 1 0.83372768 0.71874635 0.78183125 1 0 -0.402225 0 3.285888 0 0 -0.313634 0 3.575071 0 0 -0.33684 0 3.586304 0 0 -0.360603 -0.298158 0 3.567147 0
82
+ N N34 1 0.33372607 0.21874849 0.71816930 1 0 -0.402123 0 3.285814 0 0 -0.313522 0 3.574986 0 0 -0.336703 0 3.586175 0 0 -0.360563 -0.298045 0 3.56706 0
83
+ N N35 1 0.16627058 0.28125033 0.21816673 1 0 -0.402073 0 3.285751 0 0 -0.313468 0 3.574881 0 0 -0.336679 0 3.586146 0 0 -0.360542 -0.29799 0 3.566952 0