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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-0003ae4.cif +64 -0
  2. qmof_database/relaxed_structures/qmof-015ea49.cif +245 -0
  3. qmof_database/relaxed_structures/qmof-0e22315.cif +72 -0
  4. qmof_database/relaxed_structures/qmof-0e8c4b6.cif +81 -0
  5. qmof_database/relaxed_structures/qmof-13af5eb.cif +127 -0
  6. qmof_database/relaxed_structures/qmof-13dee69.cif +127 -0
  7. qmof_database/relaxed_structures/qmof-19c6b8e.cif +138 -0
  8. qmof_database/relaxed_structures/qmof-1c6ad32.cif +171 -0
  9. qmof_database/relaxed_structures/qmof-1d7c595.cif +187 -0
  10. qmof_database/relaxed_structures/qmof-204bfd2.cif +89 -0
  11. qmof_database/relaxed_structures/qmof-20f15a8.cif +124 -0
  12. qmof_database/relaxed_structures/qmof-2338a98.cif +183 -0
  13. qmof_database/relaxed_structures/qmof-263b2dd.cif +91 -0
  14. qmof_database/relaxed_structures/qmof-275ec22.cif +295 -0
  15. qmof_database/relaxed_structures/qmof-313a762.cif +129 -0
  16. qmof_database/relaxed_structures/qmof-3181e8c.cif +114 -0
  17. qmof_database/relaxed_structures/qmof-33892a7.cif +89 -0
  18. qmof_database/relaxed_structures/qmof-35c8474.cif +152 -0
  19. qmof_database/relaxed_structures/qmof-362bef5.cif +89 -0
  20. qmof_database/relaxed_structures/qmof-363ec40.cif +130 -0
  21. qmof_database/relaxed_structures/qmof-3ac3d82.cif +99 -0
  22. qmof_database/relaxed_structures/qmof-3deb783.cif +123 -0
  23. qmof_database/relaxed_structures/qmof-417cefc.cif +113 -0
  24. qmof_database/relaxed_structures/qmof-451bd3c.cif +125 -0
  25. qmof_database/relaxed_structures/qmof-461e21e.cif +109 -0
  26. qmof_database/relaxed_structures/qmof-47ad2b5.cif +101 -0
  27. qmof_database/relaxed_structures/qmof-496b57a.cif +121 -0
  28. qmof_database/relaxed_structures/qmof-4ad49e7.cif +259 -0
  29. qmof_database/relaxed_structures/qmof-4fd6966.cif +188 -0
  30. qmof_database/relaxed_structures/qmof-5098afc.cif +187 -0
  31. qmof_database/relaxed_structures/qmof-51bc7ba.cif +157 -0
  32. qmof_database/relaxed_structures/qmof-531ae10.cif +81 -0
  33. qmof_database/relaxed_structures/qmof-5bbcd9f.cif +165 -0
  34. qmof_database/relaxed_structures/qmof-5bd7e70.cif +127 -0
  35. qmof_database/relaxed_structures/qmof-63c7101.cif +169 -0
  36. qmof_database/relaxed_structures/qmof-694a583.cif +135 -0
  37. qmof_database/relaxed_structures/qmof-70fc04c.cif +146 -0
  38. qmof_database/relaxed_structures/qmof-734b468.cif +164 -0
  39. qmof_database/relaxed_structures/qmof-7eaea73.cif +119 -0
  40. qmof_database/relaxed_structures/qmof-858bd1d.cif +119 -0
  41. qmof_database/relaxed_structures/qmof-8d40aab.cif +129 -0
  42. qmof_database/relaxed_structures/qmof-8f56928.cif +115 -0
  43. qmof_database/relaxed_structures/qmof-9118ee0.cif +185 -0
  44. qmof_database/relaxed_structures/qmof-965b897.cif +93 -0
  45. qmof_database/relaxed_structures/qmof-96a0495.cif +177 -0
  46. qmof_database/relaxed_structures/qmof-9828c87.cif +115 -0
  47. qmof_database/relaxed_structures/qmof-98f7fae.cif +261 -0
  48. qmof_database/relaxed_structures/qmof-99503b5.cif +139 -0
  49. qmof_database/relaxed_structures/qmof-9e477b5.cif +142 -0
  50. qmof_database/relaxed_structures/qmof-a517cdf.cif +217 -0
qmof_database/relaxed_structures/qmof-0003ae4.cif ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH2C2O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.98876705
5
+ _cell_length_b 7.98277077
6
+ _cell_length_c 8.20806257
7
+ _cell_angle_alpha 80.07932016
8
+ _cell_angle_beta 72.32101604
9
+ _cell_angle_gamma 71.75939139
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH2C2O3
12
+ _chemical_formula_sum 'Li4 H8 C8 O12'
13
+ _cell_volume 294.71279215
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Li Li0 1 0.39217449 0.07123300 0.58172779 1 0 0.530455 0.800879 0 0.53624 0
34
+ Li Li1 1 0.04581991 0.92822006 0.41798137 1 0 0.530394 0.801346 0 0.535415 0
35
+ Li Li2 1 0.52574979 0.58620063 0.05512731 1 0 0.531848 0.803774 0 0.530779 0
36
+ Li Li3 1 0.16829911 0.41378675 0.94460870 1 0 0.531821 0.803077 0 0.531969 0
37
+ H H4 1 0.33934166 0.89544933 0.88978192 1 0 0.316518 0.362204 0 0.978206 0
38
+ H H5 1 0.12428439 0.10577075 0.11077167 1 0 0.316084 0.362744 0 0.977487 0
39
+ H H6 1 0.32779492 0.39699002 0.62103883 1 0 0.313124 0.354383 0 0.992283 0
40
+ H H7 1 0.34518868 0.60301711 0.37847591 1 0 0.313285 0.355831 0 0.991619 0
41
+ H H8 1 0.89201760 0.31884573 0.50402383 1 0 0.138258 0.086872 0 0.972125 0
42
+ H H9 1 0.71421275 0.68080806 0.49601973 1 0 0.138488 0.087165 0 0.972052 0
43
+ H H10 1 0.85174062 0.81998119 0.01419396 1 0 0.134058 0.080299 0 1.002046 0
44
+ H H11 1 0.68714417 0.17911355 0.98563384 1 0 0.132914 0.078102 0 1.002458 0
45
+ C C12 1 0.74540839 0.44302175 0.73693482 1 0 0.242539 0.623005 0 4.144844 0
46
+ C C13 1 0.92460508 0.55695986 0.26304398 1 0 0.242335 0.620502 0 4.145594 0
47
+ C C14 1 0.96001174 0.41003210 0.55906881 1 0 0.018473 0.045044 0 3.84224 0
48
+ C C15 1 0.92858600 0.58978818 0.44098172 1 0 0.016752 0.045898 0 3.84045 0
49
+ C C16 1 0.86488295 0.95782275 0.76933699 1 0 0.244624 0.628817 0 4.140186 0
50
+ C C17 1 0.59307646 0.04218946 0.23086545 1 0 0.244033 0.63064 0 4.140741 0
51
+ C C18 1 0.69112480 0.91301454 0.95131802 1 0 0.017105 0.042648 0 3.856295 0
52
+ C C19 1 0.55613342 0.08660555 0.04891635 1 0 0.017042 0.043593 0 3.854865 0
53
+ O O20 1 0.83418192 0.45673629 0.86219789 1 0 -0.430992 -0.703367 0 2.234662 0
54
+ O O21 1 0.15227141 0.54356150 0.13781123 1 0 -0.431873 -0.703597 0 2.235357 0
55
+ O O22 1 0.47864859 0.45808130 0.74909825 1 0 -0.363666 -0.643679 0 2.242522 0
56
+ O O23 1 0.68517790 0.54204956 0.25061348 1 0 -0.362372 -0.641955 0 2.244726 0
57
+ O O24 1 0.25435452 0.32829526 0.56087216 1 0 -0.444923 -0.562651 0 2.379226 0
58
+ O O25 1 0.14287640 0.67173221 0.43877598 1 0 -0.444258 -0.563969 0 2.379311 0
59
+ O O26 1 0.75469508 0.98172079 0.64370134 1 0 -0.43065 -0.700921 0 2.213713 0
60
+ O O27 1 0.38221710 0.01665764 0.35642207 1 0 -0.431794 -0.702601 0 2.212173 0
61
+ O O28 1 0.11645699 0.97380518 0.75589565 1 0 -0.368272 -0.649406 0 2.252611 0
62
+ O O29 1 0.84633086 0.02815093 0.24450095 1 0 -0.36716 -0.648792 0 2.253896 0
63
+ O O30 1 0.47434582 0.82949197 0.96271658 1 0 -0.447414 -0.567778 0 2.387469 0
64
+ O O31 1 0.26723303 0.17087058 0.03754439 1 0 -0.446777 -0.56811 0 2.38401 0
qmof_database/relaxed_structures/qmof-015ea49.cif ADDED
@@ -0,0 +1,245 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C24SN2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.77995380
5
+ _cell_length_b 16.32470203
6
+ _cell_length_c 23.84828087
7
+ _cell_angle_alpha 90.00004804
8
+ _cell_angle_beta 90.45710583
9
+ _cell_angle_gamma 90.00005714
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C24SN2O7
12
+ _chemical_formula_sum 'Zn4 H72 C96 S4 N8 O28'
13
+ _cell_volume 2639.46102898
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 0.28625934 0.87478118 0.10727703 1 1.299678 0 0.68562 0.831702 0 2.329431 0
35
+ Zn Zn1 1 0.21373672 0.37477466 0.39272396 1 1.299644 0 0.685598 0.831658 0 2.32947 0
36
+ Zn Zn2 1 0.71373254 0.12522198 0.89272410 1 1.299596 0 0.685593 0.831637 0 2.32953 0
37
+ Zn Zn3 1 0.78626108 0.62522115 0.60727593 1 1.299588 0 0.685609 0.831648 0 2.329515 0
38
+ H H4 1 0.67300147 0.83046193 0.12088807 1 0.660974 0 0.292506 0.398547 0 0.932225 0
39
+ H H5 1 0.82698594 0.33046035 0.37911001 1 0.661072 0 0.292568 0.398644 0 0.932047 0
40
+ H H6 1 0.32699042 0.16954000 0.87911264 1 0.660943 0 0.292564 0.39864 0 0.932065 0
41
+ H H7 1 0.17300745 0.66953913 0.62088735 1 0.66095 0 0.29257 0.398661 0 0.932046 0
42
+ H H8 1 0.53585390 0.84179385 0.17814120 1 0.662867 0 0.284203 0.379385 0 0.963798 0
43
+ H H9 1 0.96414385 0.34179348 0.32185818 1 0.662819 0 0.284153 0.379282 0 0.963937 0
44
+ H H10 1 0.46414242 0.15821054 0.82185994 1 0.662836 0 0.284187 0.379331 0 0.963866 0
45
+ H H11 1 0.03585543 0.65820907 0.67814087 1 0.662826 0 0.284168 0.379311 0 0.963893 0
46
+ H H12 1 0.85297138 0.88018362 0.23314204 1 0.107607 0 0.109924 0.120841 0 1.001286 0
47
+ H H13 1 0.64702646 0.38019040 0.26685652 1 0.107653 0 0.109999 0.120891 0 1.001321 0
48
+ H H14 1 0.14701315 0.11981157 0.76685739 1 0.107987 0 0.109947 0.120842 0 1.001326 0
49
+ H H15 1 0.35299345 0.61980786 0.73314510 1 0.108087 0 0.109938 0.120821 0 1.001364 0
50
+ H H16 1 0.63484140 0.89289749 0.31593535 1 0.130843 0 0.106359 0.111979 0 1.024292 0
51
+ H H17 1 0.86514764 0.39290242 0.18406067 1 0.130915 0 0.10643 0.112043 0 1.024215 0
52
+ H H18 1 0.36513281 0.10709710 0.68406279 1 0.130838 0 0.106433 0.112067 0 1.024262 0
53
+ H H19 1 0.13487228 0.60709523 0.81593969 1 0.130894 0 0.106474 0.112136 0 1.024158 0
54
+ H H20 1 0.13836454 0.85497332 0.42558779 1 0.095633 0 0.108689 0.117187 0 1.016041 0
55
+ H H21 1 0.36161674 0.35497873 0.07441146 1 0.095531 0 0.108736 0.117272 0 1.01598 0
56
+ H H22 1 0.86160670 0.14502922 0.57441286 1 0.095563 0 0.108725 0.117189 0 1.01613 0
57
+ H H23 1 0.63839727 0.64502994 0.92559015 1 0.095442 0 0.108727 0.117233 0 1.015998 0
58
+ H H24 1 0.35110956 0.83483696 0.34136721 1 0.131601 0 0.104069 0.105734 0 1.043511 0
59
+ H H25 1 0.14887313 0.33485218 0.15863414 1 0.132319 0 0.104073 0.105703 0 1.043624 0
60
+ H H26 1 0.64886461 0.16515762 0.65863597 1 0.132008 0 0.104006 0.10566 0 1.043636 0
61
+ H H27 1 0.85113942 0.66516323 0.84136579 1 0.131855 0 0.104077 0.105781 0 1.043691 0
62
+ H H28 1 0.36850563 0.96725228 0.39798970 1 0.123955 0 0.10213 0.105212 0 1.047235 0
63
+ H H29 1 0.13149067 0.46725395 0.10200882 1 0.124081 0 0.10211 0.105217 0 1.047213 0
64
+ H H30 1 0.63149511 0.03274598 0.60201145 1 0.123981 0 0.1021 0.105149 0 1.047191 0
65
+ H H31 1 0.86851305 0.53274615 0.89798857 1 0.124032 0 0.102097 0.105137 0 1.047269 0
66
+ H H32 1 0.27540685 0.11546397 0.38852476 1 0.121251 0 0.110765 0.12015 0 0.987536 0
67
+ H H33 1 0.22459893 0.61546679 0.11147737 1 0.121187 0 0.110749 0.120109 0 0.987455 0
68
+ H H34 1 0.72460272 0.88453490 0.61147852 1 0.121229 0 0.110724 0.120092 0 0.987483 0
69
+ H H35 1 0.77539886 0.38453515 0.88852294 1 0.121183 0 0.11076 0.120146 0 0.987448 0
70
+ H H36 1 0.84811010 0.18585255 0.45051246 1 0.092732 0 0.108012 0.114289 0 1.00163 0
71
+ H H37 1 0.65190351 0.68586139 0.04948771 1 0.09209 0 0.108008 0.114266 0 1.001548 0
72
+ H H38 1 0.15191427 0.81414019 0.54948457 1 0.092139 0 0.107983 0.114192 0 1.001621 0
73
+ H H39 1 0.34809874 0.31413932 0.95050841 1 0.092387 0 0.108003 0.114266 0 1.001606 0
74
+ H H40 1 0.94055147 0.03992220 0.46202827 1 0.138643 0 0.106788 0.116462 0 1.029009 0
75
+ H H41 1 0.55944114 0.53993159 0.03797427 1 0.138784 0 0.106738 0.116417 0 1.029038 0
76
+ H H42 1 0.05945815 0.96006932 0.53796871 1 0.138866 0 0.106768 0.116409 0 1.028999 0
77
+ H H43 1 0.44056110 0.46006850 0.96202185 1 0.138765 0 0.106745 0.116374 0 1.02907 0
78
+ H H44 1 0.35190232 0.77323379 0.99711461 1 0.165837 0 0.119179 0.096035 0 1.012005 0
79
+ H H45 1 0.14810463 0.27322861 0.50288672 1 0.165726 0 0.119194 0.096019 0 1.012268 0
80
+ H H46 1 0.64809401 0.22676875 0.00288359 1 0.165736 0 0.119197 0.096058 0 1.012212 0
81
+ H H47 1 0.85190939 0.72677027 0.49711364 1 0.165711 0 0.119209 0.09605 0 1.012242 0
82
+ H H48 1 0.34858431 0.80043361 0.89351702 1 0.08946 0 0.108303 0.11396 0 1.005513 0
83
+ H H49 1 0.15141238 0.30042917 0.60648345 1 0.089388 0 0.108284 0.113867 0 1.005563 0
84
+ H H50 1 0.65140612 0.19956893 0.10648158 1 0.089459 0 0.108316 0.113908 0 1.005518 0
85
+ H H51 1 0.84860754 0.69956848 0.39351692 1 0.089371 0 0.108274 0.113856 0 1.005563 0
86
+ H H52 1 0.28574280 0.94522948 0.86024602 1 0.08125 0 0.116988 0.115355 0 0.964094 0
87
+ H H53 1 0.21424980 0.44522449 0.63975453 1 0.081225 0 0.11701 0.115406 0 0.96408 0
88
+ H H54 1 0.71425648 0.05477368 0.13975220 1 0.081285 0 0.117028 0.115424 0 0.964045 0
89
+ H H55 1 0.78574209 0.55477499 0.36024534 1 0.081209 0 0.117004 0.115417 0 0.964045 0
90
+ H H56 1 0.22310852 0.05372963 0.93038963 1 0.14777 0 0.115088 0.134791 0 1.018236 0
91
+ H H57 1 0.27687875 0.55372568 0.56961152 1 0.147881 0 0.115092 0.134782 0 1.018362 0
92
+ H H58 1 0.77689814 0.94627353 0.06960860 1 0.147775 0 0.115078 0.134774 0 1.018338 0
93
+ H H59 1 0.72308364 0.44627626 0.43038869 1 0.147816 0 0.115089 0.134834 0 1.018224 0
94
+ H H60 1 0.18723410 0.13922647 0.99330650 1 0.168226 0 0.108923 0.129522 0 1.050569 0
95
+ H H61 1 0.31275633 0.63922246 0.50669429 1 0.168196 0 0.10896 0.129537 0 1.050508 0
96
+ H H62 1 0.81275485 0.86077669 0.00669294 1 0.168229 0 0.108968 0.129573 0 1.050523 0
97
+ H H63 1 0.68722968 0.36077764 0.49330473 1 0.16814 0 0.108958 0.129563 0 1.050567 0
98
+ H H64 1 0.13769930 0.23237553 0.07386046 1 0.156317 0 0.111623 0.122989 0 1.01881 0
99
+ H H65 1 0.36230234 0.73237144 0.42614089 1 0.156344 0 0.111643 0.123033 0 1.01876 0
100
+ H H66 1 0.86231029 0.76762702 0.92614072 1 0.156383 0 0.111616 0.122975 0 1.018795 0
101
+ H H67 1 0.63770285 0.26762620 0.57385651 1 0.156444 0 0.111619 0.122991 0 1.018773 0
102
+ H H68 1 0.15647558 0.17598436 0.17213300 1 0.098629 0 0.114447 0.123891 0 0.988845 0
103
+ H H69 1 0.34354510 0.67597709 0.32786836 1 0.098613 0 0.114477 0.123918 0 0.98885 0
104
+ H H70 1 0.84355909 0.82402002 0.82786741 1 0.098954 0 0.114486 0.123979 0 0.988702 0
105
+ H H71 1 0.65647188 0.32401443 0.67213032 1 0.099066 0 0.114445 0.1239 0 0.988875 0
106
+ H H72 1 0.21173215 0.02382234 0.18385633 1 0.128335 0 0.12242 0.097442 0 0.991752 0
107
+ H H73 1 0.28828227 0.52381564 0.31614576 1 0.128258 0 0.122339 0.09739 0 0.991834 0
108
+ H H74 1 0.78828482 0.97618082 0.81614361 1 0.128245 0 0.122353 0.097369 0 0.991746 0
109
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110
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121
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131
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138
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139
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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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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
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207
+ S S173 1 0.77466639 0.39067564 0.06468950 1 2.469896 0 0.476959 0.964486 0 5.741397 0
208
+ S S174 1 0.27467515 0.10932614 0.56469336 1 2.47047 0 0.477072 0.964779 0 5.74048 0
209
+ S S175 1 0.22533584 0.60932385 0.93530873 1 2.4701 0 0.477051 0.964664 0 5.741074 0
210
+ N N176 1 0.29999392 0.89407336 0.01839134 1 -1.24743 0 -0.319622 -0.279986 0 3.531067 0
211
+ N N177 1 0.19999924 0.39406879 0.48160881 1 -1.247229 0 -0.319637 -0.279946 0 3.530879 0
212
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213
+ N N179 1 0.79999118 0.60592947 0.51839106 1 -1.247196 0 -0.31961 -0.27995 0 3.531064 0
214
+ N N180 1 0.23396550 0.00220230 0.09913718 1 -1.237712 0 -0.320663 -0.275767 0 3.54866 0
215
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216
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217
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218
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219
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220
+ O O186 1 0.83221998 0.11911404 0.81359767 1 -1.180193 0 -0.32493 -0.559515 0 2.343171 0
221
+ O O187 1 0.66778247 0.61911080 0.68640448 1 -1.180396 0 -0.324973 -0.55949 0 2.34316 0
222
+ O O188 1 0.42182077 0.82794429 0.23752051 1 -1.176303 0 -0.324804 -0.552815 0 2.136682 0
223
+ O O189 1 0.07817962 0.32794797 0.26247921 1 -1.176269 0 -0.324884 -0.552816 0 2.136689 0
224
+ O O190 1 0.57816963 0.17205458 0.76248355 1 -1.176419 0 -0.324889 -0.552975 0 2.136678 0
225
+ O O191 1 0.92183884 0.67205335 0.73751906 1 -1.176555 0 -0.324891 -0.55297 0 2.136722 0
226
+ O O192 1 0.54677498 0.84224730 0.42809446 1 -1.315742 0 -0.311632 -0.529997 0 2.22602 0
227
+ O O193 1 0.95321979 0.34225520 0.07190910 1 -1.315468 0 -0.311703 -0.529929 0 2.225985 0
228
+ O O194 1 0.45321831 0.15774851 0.57191841 1 -1.315882 0 -0.311664 -0.52996 0 2.225978 0
229
+ O O195 1 0.04679721 0.65774858 0.92808539 1 -1.315806 0 -0.311707 -0.529934 0 2.226084 0
230
+ O O196 1 0.84785741 0.87781865 0.48474341 1 -1.304701 0 -0.303338 -0.518473 0 2.226448 0
231
+ O O197 1 0.65214043 0.37782451 0.01525431 1 -1.304564 0 -0.303263 -0.518394 0 2.2267 0
232
+ O O198 1 0.15215514 0.12218329 0.51525526 1 -1.304583 0 -0.303362 -0.518507 0 2.226008 0
233
+ O O199 1 0.34786031 0.62217743 0.98474600 1 -1.304529 0 -0.303356 -0.518554 0 2.226421 0
234
+ O O200 1 0.31073826 0.25944763 0.40456069 1 -1.164507 0 -0.319347 -0.541449 0 2.322551 0
235
+ O O201 1 0.18926050 0.75945592 0.09543856 1 -1.164554 0 -0.319263 -0.541363 0 2.322598 0
236
+ O O202 1 0.68926544 0.74054573 0.59543880 1 -1.164495 0 -0.319271 -0.541309 0 2.322548 0
237
+ O O203 1 0.81072694 0.24054663 0.90456675 1 -1.164297 0 -0.319213 -0.541289 0 2.322742 0
238
+ O O204 1 0.62386301 0.30375601 0.41654178 1 -1.186077 0 -0.321904 -0.581157 0 2.21775 0
239
+ O O205 1 0.87613465 0.80376009 0.08345715 1 -1.186031 0 -0.32191 -0.581153 0 2.217601 0
240
+ O O206 1 0.37613480 0.69624286 0.58345601 1 -1.186017 0 -0.321864 -0.581065 0 2.217659 0
241
+ O O207 1 0.12385872 0.19623878 0.91654230 1 -1.186052 0 -0.321945 -0.5811 0 2.217488 0
242
+ O O208 1 0.56567338 0.86251090 0.13893460 1 -1.302831 0 -0.580955 -0.759744 0 2.135291 0
243
+ O O209 1 0.93432293 0.36250811 0.36106604 1 -1.302894 0 -0.580942 -0.759722 0 2.135309 0
244
+ O O210 1 0.43431850 0.13749226 0.86106695 1 -1.302719 0 -0.580979 -0.759767 0 2.135286 0
245
+ O O211 1 0.06567340 0.63749260 0.63893301 1 -1.302753 0 -0.580983 -0.759792 0 2.135289 0
qmof_database/relaxed_structures/qmof-0e22315.cif ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbH9C5(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.51377848
5
+ _cell_length_b 6.62580463
6
+ _cell_length_c 6.62572027
7
+ _cell_angle_alpha 64.53385657
8
+ _cell_angle_beta 73.13432033
9
+ _cell_angle_gamma 73.13470998
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbH9C5(NO4)2
12
+ _chemical_formula_sum 'Yb1 H9 C5 N2 O8'
13
+ _cell_volume 242.50290639
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
+ C C0 1 0.29384490 0.17788678 0.65039817 1 0 0.579526 0 3.812554 0 0 0.50844 0 4.113851 0 0 0.538615 0 4.110135 0 0 0.191126 0.487605 0 4.115459 0
49
+ C C1 1 0.70615440 0.34960875 0.82208188 1 0 0.579845 0 3.812023 0 0 0.50869 0 4.113372 0 0 0.538876 0 4.109658 0 0 0.191269 0.487847 0 4.114974 0
50
+ C C2 1 0.96320721 0.17589099 0.29850864 1 0 0.641584 0 3.866714 0 0 0.573181 0 4.179417 0 0 0.607312 0 4.1683 0 0 0.157462 0.549121 0 4.185795 0
51
+ C C3 1 0.03681777 0.70147240 0.82412290 1 0 0.641472 0 3.866487 0 0 0.573082 0 4.179213 0 0 0.607209 0 4.168105 0 0 0.157314 0.549016 0 4.185591 0
52
+ C C4 1 0.49998964 0.71458984 0.28541386 1 0 0.635133 0 3.827485 0 0 0.564738 0 4.138742 0 0 0.600775 0 4.124095 0 0 0.152671 0.539422 0 4.147469 0
53
+ H H5 1 0.59813528 0.00263366 0.55720125 1 0 0.355132 0 0.883936 0 0 0.33213 0 0.950564 0 0 0.341824 0 0.942067 0 0 0.31016 0.325058 0 0.956935 0
54
+ H H6 1 0.40184232 0.44280417 0.99736333 1 0 0.355209 0 0.883769 0 0 0.332208 0 0.950385 0 0 0.341907 0 0.941886 0 0 0.310097 0.325133 0 0.956758 0
55
+ H H7 1 0.46946160 0.90327223 0.85125532 1 0 0.343316 0 0.891281 0 0 0.322426 0 0.95702 0 0 0.330654 0 0.950643 0 0 0.309615 0.3163 0 0.962141 0
56
+ H H8 1 0.53051715 0.14866195 0.09678575 1 0 0.343552 0 0.890941 0 0 0.322633 0 0.956699 0 0 0.330873 0 0.950308 0 0 0.309521 0.316474 0 0.961858 0
57
+ H H9 1 0.17457061 0.18027419 0.80656336 1 0 0.015251 0 0.928872 0 0 0.023594 0 1.00391 0 0 0.024927 0 0.998467 0 0 0.126285 0.022439 0 1.007936 0
58
+ H H10 1 0.82544786 0.19337576 0.81973222 1 0 0.015153 0 0.928471 0 0 0.023569 0 1.003501 0 0 0.024907 0 0.998054 0 0 0.126172 0.022413 0 1.00753 0
59
+ H H11 1 0.12954746 0.17611331 0.19216326 1 0 0.002959 0 0.938891 0 0 0.011281 0 1.013554 0 0 0.012435 0 1.007824 0 0 0.112971 0.010103 0 1.018185 0
60
+ H H12 1 0.87044504 0.80787283 0.82387885 1 0 0.002987 0 0.938468 0 0 0.011285 0 1.013197 0 0 0.012442 0 1.007469 0 0 0.11295 0.010119 0 1.01781 0
61
+ H H13 1 0.50000972 0.55942202 0.44056977 1 0 0.020027 0 0.965202 0 0 0.028365 0 1.033413 0 0 0.029121 0 1.028303 0 0 0.119006 0.02734 0 1.037759 0
62
+ N N14 1 0.46729628 0.01410871 0.68651500 1 0 -0.601773 0 3.118337 0 0 -0.55838 0 3.362517 0 0 -0.580483 0 3.35601 0 0 -0.548018 -0.543866 0 3.368437 0
63
+ N N15 1 0.53269935 0.31345640 0.98589643 1 0 -0.602253 0 3.11786 0 0 -0.558855 0 3.36212 0 0 -0.580976 0 3.355614 0 0 -0.547859 -0.544303 0 3.368087 0
64
+ O O16 1 0.33138183 0.79274468 0.19451468 1 0 -0.693841 0 2.070503 0 0 -0.64601 0 2.330243 0 0 -0.672349 0 2.318848 0 0 -0.386144 -0.625234 0 2.337014 0
65
+ O O17 1 0.66862160 0.80550750 0.20727484 1 0 -0.69396 0 2.070016 0 0 -0.646148 0 2.329849 0 0 -0.672514 0 2.318492 0 0 -0.386202 -0.625362 0 2.336614 0
66
+ O O18 1 0.26040086 0.32240857 0.45751120 1 0 -0.656194 0 2.116123 0 0 -0.608843 0 2.376265 0 0 -0.633728 0 2.368443 0 0 -0.392135 -0.588693 0 2.380313 0
67
+ O O19 1 0.73960906 0.54253426 0.67756636 1 0 -0.656291 0 2.116154 0 0 -0.608925 0 2.376294 0 0 -0.633818 0 2.368479 0 0 -0.392198 -0.588767 0 2.380342 0
68
+ O O20 1 0.87700751 0.00687372 0.34418508 1 0 -0.716963 0 2.131319 0 0 -0.669513 0 2.396445 0 0 -0.6961 0 2.385798 0 0 -0.417537 -0.648013 0 2.40239 0
69
+ O O21 1 0.12299988 0.65582651 0.99315337 1 0 -0.716996 0 2.131457 0 0 -0.669537 0 2.396561 0 0 -0.696143 0 2.385947 0 0 -0.417506 -0.648031 0 2.402509 0
70
+ O O22 1 0.87195163 0.33680601 0.36579339 1 0 -0.673981 0 2.129787 0 0 -0.627031 0 2.383679 0 0 -0.654619 0 2.378069 0 0 -0.373971 -0.605965 0 2.387112 0
71
+ O O23 1 0.12804702 0.63418017 0.66321670 1 0 -0.673876 0 2.129914 0 0 -0.626934 0 2.383784 0 0 -0.65452 0 2.378176 0 0 -0.3738 -0.605873 0 2.387226 0
72
+ Yb Yb24 1 0.99999309 0.64626620 0.35374567 1 0 2.154983 0 1.77752 0 0 2.084552 0 2.101396 0 0 2.133374 0 2.064418 0 0 1.54875 2.035719 0 2.149897 0
qmof_database/relaxed_structures/qmof-0e8c4b6.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH4C14NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.48335806
5
+ _cell_length_b 14.87633143
6
+ _cell_length_c 16.17570929
7
+ _cell_angle_alpha 90.00122800
8
+ _cell_angle_beta 90.35669703
9
+ _cell_angle_gamma 89.99778819
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH4C14NO4
12
+ _chemical_formula_sum 'Zn2 H8 C28 N2 O8'
13
+ _cell_volume 3485.13840516
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 0.50000186 0.40466920 0.49999863 1 1.317106 0 0.683933 0.892685 0 2.41289 0
35
+ Zn Zn1 1 0.49999928 0.59533046 0.50000175 1 1.300057 0 0.683929 0.892648 0 2.412944 0
36
+ H H2 1 0.60440061 0.91604386 0.59616599 1 0.11124 0 0.133749 0.138924 0 0.95332 0
37
+ H H3 1 0.39559845 0.08395513 0.40383315 1 0.111217 0 0.133741 0.138863 0 0.953298 0
38
+ H H4 1 0.39559905 0.91604738 0.40383276 1 0.111227 0 0.133762 0.138949 0 0.953272 0
39
+ H H5 1 0.60440002 0.08395229 0.59616700 1 0.111249 0 0.133761 0.138941 0 0.953235 0
40
+ H H6 1 0.49966352 0.35514842 0.92290281 1 0.07911 0 0.110763 0.114115 0 0.982969 0
41
+ H H7 1 0.50033693 0.64485191 0.07709695 1 0.079108 0 0.110745 0.1141 0 0.982997 0
42
+ H H8 1 0.49978024 0.35515483 0.07709447 1 0.078726 0 0.110515 0.113731 0 0.983156 0
43
+ H H9 1 0.50022090 0.64484551 0.92290591 1 0.078732 0 0.11051 0.11373 0 0.98316 0
44
+ C C10 1 0.50008425 0.50000136 0.74987335 1 0.203239 0 -0.045499 -0.17713 0 3.962924 0
45
+ C C11 1 0.49970382 0.49999866 0.33940403 1 1.710653 0 0.218756 0.671394 0 4.231895 0
46
+ C C12 1 0.68022179 0.50000066 0.50032357 1 1.637865 0 0.219281 0.654022 0 4.256938 0
47
+ C C13 1 0.31977867 0.50000034 0.49967804 1 1.638234 0 0.219252 0.654015 0 4.25695 0
48
+ C C14 1 0.49999809 0.18872215 0.50000142 1 0.851361 0 0.25042 0.294617 0 3.910565 0
49
+ C C15 1 0.50000029 0.81127617 0.49999957 1 0.85143 0 0.250426 0.294658 0 3.910637 0
50
+ C C16 1 0.77999541 0.49999687 0.50015412 1 0.216612 0 -0.010917 -0.125989 0 3.841018 0
51
+ C C17 1 0.22000366 0.50000414 0.49984563 1 0.216612 0 -0.01092 -0.125988 0 3.841038 0
52
+ C C18 1 0.86475070 0.49999805 0.50007957 1 -0.235472 0 -0.024522 0.004544 0 4.284562 0
53
+ C C19 1 0.13525043 0.50000161 0.49991834 1 -0.235498 0 -0.024551 0.004454 0 4.284705 0
54
+ C C20 1 0.95737922 0.50000043 0.50001137 1 -0.182473 0 -0.012106 -0.013305 0 4.218788 0
55
+ C C21 1 0.49991413 0.49999830 0.25012640 1 0.203229 0 -0.045545 -0.177139 0 3.962907 0
56
+ C C22 1 0.04262052 0.50000192 0.49998591 1 0.050621 0 -0.011998 -0.013053 0 4.218758 0
57
+ C C23 1 0.55918468 0.04665578 0.55449392 1 -0.066806 0 -0.04948 -0.086417 0 3.914697 0
58
+ C C24 1 0.44081301 0.95334254 0.44550583 1 -0.066597 0 -0.04946 -0.086428 0 3.914615 0
59
+ C C25 1 0.44081051 0.04665865 0.44550672 1 0.110074 0 -0.049461 -0.086345 0 3.91456 0
60
+ C C26 1 0.55918786 0.95334168 0.55449304 1 0.110059 0 -0.04947 -0.086424 0 3.914818 0
61
+ C C27 1 0.49988870 0.41824257 0.04287042 1 0.081951 0 -0.077063 -0.117283 0 3.955953 0
62
+ C C28 1 0.50011244 0.58175709 0.95712996 1 0.080874 0 -0.077031 -0.11723 0 3.956029 0
63
+ C C29 1 0.49982311 0.41823224 0.95713314 1 -0.099388 0 -0.076822 -0.117238 0 3.955582 0
64
+ C C30 1 0.50017803 0.58176742 0.04286724 1 -0.099383 0 -0.076821 -0.117272 0 3.955669 0
65
+ C C31 1 0.50005084 0.50000517 0.08724770 1 0.101361 0 0.004522 0.133345 0 4.105514 0
66
+ C C32 1 0.49995030 0.49999584 0.91275268 1 0.101383 0 0.004507 0.133318 0 4.10552 0
67
+ C C33 1 0.50001631 0.50000349 0.17476326 1 -0.568065 0 -0.03294 -0.056336 0 4.106337 0
68
+ C C34 1 0.49998414 0.49999618 0.82523712 1 -0.568054 0 -0.032993 -0.056393 0 4.106259 0
69
+ C C35 1 0.49999732 0.09313003 0.50000171 1 0.081167 0 0.028194 0.062483 0 4.079939 0
70
+ C C36 1 0.50000037 0.90686963 0.49999928 1 0.08118 0 0.028156 0.062452 0 4.079924 0
71
+ C C37 1 0.50029593 0.50000167 0.66059572 1 1.7109 0 0.21871 0.671403 0 4.23209 0
72
+ N N38 1 0.49999709 0.73331676 0.50000250 1 -1.086215 0 -0.256603 -0.259865 0 3.092228 0
73
+ N N39 1 0.50000128 0.26668357 0.49999787 1 -1.086135 0 -0.256606 -0.259838 0 3.092083 0
74
+ O O40 1 0.50039156 0.42323570 0.62547384 1 -1.144876 0 -0.317241 -0.549348 0 2.255036 0
75
+ O O41 1 0.49961096 0.57676396 0.37452592 1 -1.144869 0 -0.317232 -0.549302 0 2.254969 0
76
+ O O42 1 0.49960863 0.42323350 0.37452439 1 -1.14478 0 -0.317268 -0.549346 0 2.254962 0
77
+ O O43 1 0.50039044 0.57676616 0.62547598 1 -1.145038 0 -0.317204 -0.549254 0 2.255005 0
78
+ O O44 1 0.64143691 0.42316184 0.50039699 1 -1.13563 0 -0.311998 -0.540161 0 2.249291 0
79
+ O O45 1 0.35856353 0.57683916 0.49960091 1 -1.135664 0 -0.312005 -0.540143 0 2.24927 0
80
+ O O46 1 0.35856331 0.42316216 0.49960804 1 -1.13596 0 -0.311902 -0.540071 0 2.249356 0
81
+ O O47 1 0.64143716 0.57683952 0.50039852 1 -1.135672 0 -0.311974 -0.540094 0 2.249313 0
qmof_database/relaxed_structures/qmof-13af5eb.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YH15C15NO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.58079673
5
+ _cell_length_b 10.21852662
6
+ _cell_length_c 10.91962052
7
+ _cell_angle_alpha 64.23300831
8
+ _cell_angle_beta 71.07138146
9
+ _cell_angle_gamma 79.90852508
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YH15C15NO8
12
+ _chemical_formula_sum 'Y2 H30 C30 N2 O16'
13
+ _cell_volume 814.97866967
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
+ Y Y0 1 0.63763927 0.94128883 0.65178640 1 0 1.989612 0 1.895251 0 0 1.798784 0 2.376741 0 0 1.872355 0 2.312916 0 0 1.278909 1.745569 0 2.422036 0
49
+ Y Y1 1 0.36235957 0.05870455 0.34821843 1 0 1.989545 0 1.895329 0 0 1.798806 0 2.376651 0 0 1.87236 0 2.312841 0 0 1.27892 1.745584 0 2.421937 0
50
+ H H2 1 0.43992224 0.25743019 0.70094345 1 0 0.10602 0 0.984307 0 0 0.111732 0 1.053128 0 0 0.115324 0 1.050947 0 0 0.108204 0.108823 0 1.055356 0
51
+ H H3 1 0.56007313 0.74255989 0.29906263 1 0 0.106022 0 0.984285 0 0 0.111799 0 1.053038 0 0 0.115389 0 1.050871 0 0 0.108241 0.108887 0 1.055261 0
52
+ H H4 1 0.49723025 0.53431785 0.26135306 1 0 0.097418 0 0.959145 0 0 0.109418 0 1.018293 0 0 0.11261 0 1.016342 0 0 0.108489 0.107236 0 1.019574 0
53
+ H H5 1 0.50276779 0.46566899 0.73865456 1 0 0.097427 0 0.95896 0 0 0.109403 0 1.018145 0 0 0.112592 0 1.0162 0 0 0.108504 0.107222 0 1.019427 0
54
+ H H6 1 0.05212774 0.83089084 0.88180593 1 0 0.089267 0 0.997182 0 0 0.096781 0 1.065078 0 0 0.099321 0 1.064373 0 0 0.10344 0.094963 0 1.065597 0
55
+ H H7 1 0.94786770 0.16911783 0.11818731 1 0 0.089356 0 0.997095 0 0 0.096802 0 1.065055 0 0 0.099342 0 1.064352 0 0 0.103448 0.094978 0 1.065587 0
56
+ H H8 1 0.23449081 0.12992847 0.97826754 1 0 0.112328 0 0.948184 0 0 0.11955 0 1.012553 0 0 0.123113 0 1.010545 0 0 0.109597 0.116988 0 1.014286 0
57
+ H H9 1 0.76550460 0.87008016 0.02172847 1 0 0.112344 0 0.948247 0 0 0.119576 0 1.012609 0 0 0.12314 0 1.010598 0 0 0.109614 0.117019 0 1.01434 0
58
+ H H10 1 0.70663879 0.56755994 0.08875487 1 0 0.101155 0 0.964043 0 0 0.109994 0 1.026349 0 0 0.113758 0 1.023512 0 0 0.104898 0.107162 0 1.028688 0
59
+ H H11 1 0.29337799 0.43244129 0.91124512 1 0 0.101124 0 0.964025 0 0 0.109984 0 1.026313 0 0 0.113749 0 1.023474 0 0 0.104887 0.10715 0 1.028658 0
60
+ H H12 1 0.15086961 0.63425693 0.74644396 1 0 0.105744 0 0.939941 0 0 0.115158 0 0.999971 0 0 0.118923 0 0.997582 0 0 0.10925 0.112368 0 1.001889 0
61
+ H H13 1 0.84914866 0.36574115 0.25355141 1 0 0.105699 0 0.939978 0 0 0.115049 0 1.000106 0 0 0.118811 0 0.997721 0 0 0.10923 0.112259 0 1.002025 0
62
+ H H14 1 0.64087556 0.16174477 0.83145980 1 0 0.058162 0 0.91799 0 0 0.067068 0 0.985221 0 0 0.069066 0 0.980141 0 0 0.13433 0.065429 0 0.988901 0
63
+ H H15 1 0.35912121 0.83826167 0.16853857 1 0 0.058108 0 0.918081 0 0 0.067084 0 0.985238 0 0 0.069084 0 0.980156 0 0 0.134329 0.065444 0 0.988923 0
64
+ H H16 1 0.70350552 0.32160859 0.88922677 1 0 0.112804 0 0.923304 0 0 0.13548 0 0.98061 0 0 0.136319 0 0.980112 0 0 0.114576 0.134727 0 0.98116 0
65
+ H H17 1 0.29649135 0.67839681 0.11076923 1 0 0.11277 0 0.923251 0 0 0.135446 0 0.980575 0 0 0.136286 0 0.980074 0 0 0.114553 0.134695 0 0.981122 0
66
+ H H18 1 0.79871591 0.47225299 0.73386425 1 0 0.112668 0 0.943064 0 0 0.129336 0 1.010349 0 0 0.130864 0 1.009283 0 0 0.104944 0.128295 0 1.011138 0
67
+ H H19 1 0.20127842 0.52775345 0.26613289 1 0 0.112639 0 0.943159 0 0 0.129293 0 1.010465 0 0 0.130819 0 1.009402 0 0 0.104902 0.128247 0 1.01126 0
68
+ H H20 1 0.91691713 0.34905079 0.84947598 1 0 0.096561 0 0.960598 0 0 0.114946 0 1.027464 0 0 0.114489 0 1.030435 0 0 0.100411 0.115098 0 1.025728 0
69
+ H H21 1 0.08307966 0.65095570 0.15051961 1 0 0.096548 0 0.96064 0 0 0.114981 0 1.027451 0 0 0.114525 0 1.030421 0 0 0.100402 0.115131 0 1.025714 0
70
+ H H22 1 0.04006741 0.20102955 0.57726797 1 0 0.131327 0 0.95412 0 0 0.145204 0 1.022544 0 0 0.147908 0 1.019978 0 0 0.118083 0.143136 0 1.024541 0
71
+ H H23 1 0.95993315 0.79897590 0.42272709 1 0 0.131347 0 0.954139 0 0 0.145219 0 1.02256 0 0 0.147923 0 1.019995 0 0 0.118085 0.143152 0 1.024549 0
72
+ H H24 1 0.11582681 0.27998173 0.66418488 1 0 0.09441 0 0.940747 0 0 0.115114 0 1.004744 0 0 0.114329 0 1.006797 0 0 0.10283 0.115499 0 1.003466 0
73
+ H H25 1 0.88417371 0.72002365 0.33581480 1 0 0.094406 0 0.940761 0 0 0.11511 0 1.004742 0 0 0.114325 0 1.006795 0 0 0.102825 0.115496 0 1.003464 0
74
+ H H26 1 0.02040297 0.39267045 0.52780377 1 0 0.091138 0 0.950453 0 0 0.113485 0 1.011284 0 0 0.113972 0 1.010967 0 0 0.102279 0.113174 0 1.011365 0
75
+ H H27 1 0.97959754 0.60733490 0.47219776 1 0 0.091131 0 0.950439 0 0 0.113477 0 1.011271 0 0 0.113969 0 1.010949 0 0 0.102274 0.113167 0 1.011351 0
76
+ H H28 1 0.76240507 0.08037230 0.34440423 1 0 0.428918 0 0.87817 0 0 0.395597 0 0.946631 0 0 0.406708 0 0.930534 0 0 0.300242 0.387654 0 0.958171 0
77
+ H H29 1 0.23758816 0.91963192 0.65559498 1 0 0.428881 0 0.878215 0 0 0.395535 0 0.946725 0 0 0.406648 0 0.930627 0 0 0.300201 0.387591 0 0.958263 0
78
+ H H30 1 0.91653595 0.09664523 0.38944026 1 0 0.450921 0 0.838703 0 0 0.419887 0 0.901384 0 0 0.431497 0 0.884383 0 0 0.308027 0.411589 0 0.913523 0
79
+ H H31 1 0.08345887 0.90335359 0.61055976 1 0 0.450875 0 0.838751 0 0 0.419853 0 0.901411 0 0 0.431461 0 0.884414 0 0 0.308051 0.411556 0 0.913548 0
80
+ C C32 1 0.43272761 0.26145405 0.45158192 1 0 0.67996 0 3.873521 0 0 0.630665 0 4.161724 0 0 0.666473 0 4.152119 0 0 0.226988 0.606049 0 4.167834 0
81
+ C C33 1 0.56727029 0.73853498 0.54842395 1 0 0.679927 0 3.873709 0 0 0.6306 0 4.161978 0 0 0.666394 0 4.152372 0 0 0.226918 0.605994 0 4.168068 0
82
+ C C34 1 0.46697630 0.38379240 0.47797689 1 0 -0.053745 0 3.748944 0 0 -0.030464 0 3.978538 0 0 -0.035588 0 3.998312 0 0 -0.009266 -0.026883 0 3.965078 0
83
+ C C35 1 0.53302189 0.61619228 0.52203062 1 0 -0.053686 0 3.749244 0 0 -0.030448 0 3.978911 0 0 -0.035516 0 3.998614 0 0 -0.009219 -0.026867 0 3.965442 0
84
+ C C36 1 0.46705975 0.36367322 0.61332772 1 0 -0.087352 0 3.737643 0 0 -0.110207 0 3.987821 0 0 -0.111271 0 4.007451 0 0 -0.083783 -0.109324 0 3.974898 0
85
+ C C37 1 0.53293356 0.63631025 0.38668424 1 0 -0.08731 0 3.737842 0 0 -0.110199 0 3.988037 0 0 -0.111283 0 4.007649 0 0 -0.083808 -0.109308 0 3.9751 0
86
+ C C38 1 0.49910819 0.52068264 0.36543994 1 0 -0.073174 0 3.736232 0 0 -0.097402 0 3.985045 0 0 -0.098576 0 4.005453 0 0 -0.081033 -0.096333 0 3.970752 0
87
+ C C39 1 0.50088953 0.47930973 0.63456007 1 0 -0.073245 0 3.736172 0 0 -0.097426 0 3.984984 0 0 -0.09862 0 4.00538 0 0 -0.081106 -0.096357 0 3.970696 0
88
+ C C40 1 0.32792006 0.95561660 0.83633609 1 0 0.640678 0 3.894023 0 0 0.589923 0 4.184879 0 0 0.624529 0 4.177547 0 0 0.206413 0.566505 0 4.188945 0
89
+ C C41 1 0.67207712 0.04438328 0.16366751 1 0 0.640655 0 3.894165 0 0 0.589865 0 4.185076 0 0 0.624471 0 4.177742 0 0 0.206347 0.566445 0 4.189144 0
90
+ C C42 1 0.15863975 0.97910851 0.92051127 1 0 -0.05855 0 3.752914 0 0 -0.036392 0 3.986266 0 0 -0.042618 0 4.007223 0 0 -0.01231 -0.032205 0 3.97181 0
91
+ C C43 1 0.84135221 0.02089685 0.07948414 1 0 -0.058727 0 3.753171 0 0 -0.036472 0 3.986429 0 0 -0.042699 0 4.007385 0 0 -0.012331 -0.032289 0 3.971978 0
92
+ C C44 1 0.02723910 0.90537710 0.93338886 1 0 -0.062654 0 3.724944 0 0 -0.087122 0 3.975838 0 0 -0.086886 0 3.995245 0 0 -0.080473 -0.087106 0 3.962539 0
93
+ C C45 1 0.97275943 0.09464025 0.06660476 1 0 -0.062731 0 3.724845 0 0 -0.087191 0 3.975752 0 0 -0.086955 0 3.995158 0 0 -0.080525 -0.08717 0 3.962445 0
94
+ C C46 1 0.13106551 0.07439446 0.98746644 1 0 -0.075224 0 3.715349 0 0 -0.099628 0 3.969651 0 0 -0.100583 0 3.988782 0 0 -0.080454 -0.098978 0 3.956687 0
95
+ C C47 1 0.86892644 0.92561088 0.01252989 1 0 -0.075254 0 3.71555 0 0 -0.099732 0 3.969891 0 0 -0.100682 0 3.989019 0 0 -0.080528 -0.099089 0 3.956938 0
96
+ C C48 1 0.82999190 0.73500546 0.81646781 1 0 0.637013 0 3.899667 0 0 0.588167 0 4.191196 0 0 0.622023 0 4.185175 0 0 0.203906 0.564838 0 4.195201 0
97
+ C C49 1 0.17002410 0.26498927 0.18353220 1 0 0.636906 0 3.900013 0 0 0.588068 0 4.191588 0 0 0.621922 0 4.185568 0 0 0.203828 0.564743 0 4.195585 0
98
+ C C50 1 0.91937907 0.61291973 0.90914984 1 0 -0.055473 0 3.74556 0 0 -0.031676 0 3.974861 0 0 -0.03747 0 3.996043 0 0 -0.010359 -0.028238 0 3.961192 0
99
+ C C51 1 0.08063794 0.38707826 0.09085047 1 0 -0.055498 0 3.745463 0 0 -0.031845 0 3.974991 0 0 -0.037641 0 3.996173 0 0 -0.010349 -0.028413 0 3.961326 0
100
+ C C52 1 0.83534042 0.53660625 0.05179988 1 0 -0.065842 0 3.716176 0 0 -0.089184 0 3.963422 0 0 -0.090314 0 3.983351 0 0 -0.078895 -0.088458 0 3.950306 0
101
+ C C53 1 0.16466897 0.46339608 0.94819421 1 0 -0.065838 0 3.716285 0 0 -0.089158 0 3.963621 0 0 -0.09029 0 3.983556 0 0 -0.078961 -0.088432 0 3.950508 0
102
+ C C54 1 0.08529824 0.57534545 0.85734394 1 0 -0.071151 0 3.718538 0 0 -0.095063 0 3.971189 0 0 -0.095147 0 3.989275 0 0 -0.078882 -0.094695 0 3.95924 0
103
+ C C55 1 0.91471755 0.42465253 0.14265576 1 0 -0.071068 0 3.718309 0 0 -0.094899 0 3.97103 0 0 -0.094982 0 3.989113 0 0 -0.078894 -0.094528 0 3.959085 0
104
+ C C56 1 0.75489555 0.17256935 0.74451279 1 0 0.412843 0 3.794957 0 0 0.335047 0 4.087501 0 0 0.363405 0 4.089065 0 0 0.189012 0.316148 0 4.085522 0
105
+ C C57 1 0.24510370 0.82743716 0.25548309 1 0 0.412896 0 3.794912 0 0 0.33503 0 4.087528 0 0 0.363389 0 4.08909 0 0 0.189023 0.316126 0 4.085552 0
106
+ C C58 1 0.81749304 0.35777098 0.80324173 1 0 -0.183776 0 3.655757 0 0 -0.288546 0 3.910634 0 0 -0.285913 0 3.92255 0 0 -0.132471 -0.29001 0 3.902552 0
107
+ C C59 1 0.18250136 0.64223439 0.19675490 1 0 -0.183665 0 3.655849 0 0 -0.28846 0 3.910706 0 0 -0.285828 0 3.922622 0 0 -0.132366 -0.28992 0 3.902625 0
108
+ C C60 1 0.01834175 0.28614220 0.61685227 1 0 -0.164052 0 3.627825 0 0 -0.264969 0 3.874365 0 0 -0.260906 0 3.883277 0 0 -0.132491 -0.267451 0 3.868117 0
109
+ C C61 1 0.98165646 0.71386099 0.38314794 1 0 -0.164032 0 3.627801 0 0 -0.26494 0 3.874339 0 0 -0.26088 0 3.883249 0 0 -0.132484 -0.267429 0 3.868089 0
110
+ N N62 1 0.85986158 0.26680214 0.72405881 1 0 -0.088244 0 3.512995 0 0 0.018449 0 3.744054 0 0 -0.002303 0 3.770855 0 0 -0.276317 0.032357 0 3.725334 0
111
+ N N63 1 0.14013774 0.73320328 0.27593748 1 0 -0.088313 0 3.512991 0 0 0.01836 0 3.744118 0 0 -0.00239 0 3.770917 0 0 -0.276344 0.032269 0 3.725401 0
112
+ O O64 1 0.47467884 0.13035302 0.52389859 1 0 -0.735236 0 2.076515 0 0 -0.665207 0 2.325171 0 0 -0.696885 0 2.317149 0 0 -0.366332 -0.642502 0 2.330954 0
113
+ O O65 1 0.52530314 0.86963469 0.47611086 1 0 -0.735238 0 2.076755 0 0 -0.665206 0 2.325487 0 0 -0.696886 0 2.317476 0 0 -0.366249 -0.642499 0 2.331257 0
114
+ O O66 1 0.36179385 0.28997868 0.35683864 1 0 -0.650222 0 1.975495 0 0 -0.595152 0 2.209421 0 0 -0.622523 0 2.201399 0 0 -0.344257 -0.576403 0 2.214501 0
115
+ O O67 1 0.63820724 0.71001800 0.64316432 1 0 -0.650222 0 1.975453 0 0 -0.595126 0 2.209398 0 0 -0.6225 0 2.201383 0 0 -0.344248 -0.576393 0 2.21449 0
116
+ O O68 1 0.35129173 0.87354387 0.76913095 1 0 -0.678738 0 2.006494 0 0 -0.611498 0 2.229518 0 0 -0.639871 0 2.221339 0 0 -0.347631 -0.591715 0 2.234667 0
117
+ O O69 1 0.64870695 0.12645166 0.23087491 1 0 -0.678662 0 2.006523 0 0 -0.611455 0 2.229581 0 0 -0.639825 0 2.221401 0 0 -0.347624 -0.591674 0 2.234728 0
118
+ O O70 1 0.44805204 0.01806408 0.82949889 1 0 -0.650764 0 2.004135 0 0 -0.596266 0 2.243256 0 0 -0.623707 0 2.234653 0 0 -0.343123 -0.576902 0 2.248618 0
119
+ O O71 1 0.55194779 0.98193253 0.17050716 1 0 -0.650748 0 2.004156 0 0 -0.596262 0 2.24331 0 0 -0.623705 0 2.234715 0 0 -0.343092 -0.576896 0 2.248672 0
120
+ O O72 1 0.90362520 0.80866549 0.68576716 1 0 -0.6737 0 1.987858 0 0 -0.609571 0 2.214663 0 0 -0.637303 0 2.205676 0 0 -0.337681 -0.590172 0 2.221209 0
121
+ O O73 1 0.09638853 0.19132714 0.31422783 1 0 -0.673554 0 1.988057 0 0 -0.609407 0 2.214824 0 0 -0.637126 0 2.20583 0 0 -0.337565 -0.59001 0 2.221366 0
122
+ O O74 1 0.67949818 0.76481380 0.86967416 1 0 -0.648687 0 1.939849 0 0 -0.597207 0 2.17013 0 0 -0.624505 0 2.161914 0 0 -0.358959 -0.577798 0 2.17547 0
123
+ O O75 1 0.32051398 0.23518304 0.13032689 1 0 -0.648638 0 1.940027 0 0 -0.597149 0 2.170282 0 0 -0.624444 0 2.162068 0 0 -0.358909 -0.577738 0 2.175613 0
124
+ O O76 1 0.78164270 0.09943042 0.67168489 1 0 -0.588673 0 2.105945 0 0 -0.526637 0 2.367174 0 0 -0.554224 0 2.361081 0 0 -0.354346 -0.507124 0 2.370741 0
125
+ O O77 1 0.21835565 0.90057059 0.32831613 1 0 -0.588663 0 2.105928 0 0 -0.526632 0 2.36719 0 0 -0.554217 0 2.3611 0 0 -0.354383 -0.507116 0 2.370751 0
126
+ O O78 1 0.81569544 0.04116494 0.42299493 1 0 -0.88365 0 1.851877 0 0 -0.827513 0 2.05277 0 0 -0.850312 0 2.019065 0 0 -0.625675 -0.811217 0 2.076531 0
127
+ O O79 1 0.18429508 0.95884245 0.57700736 1 0 -0.883554 0 1.85192 0 0 -0.827415 0 2.05277 0 0 -0.850213 0 2.019068 0 0 -0.625687 -0.81112 0 2.076535 0
qmof_database/relaxed_structures/qmof-13dee69.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH20C20N5O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.38716684
5
+ _cell_length_b 11.30544077
6
+ _cell_length_c 11.71160745
7
+ _cell_angle_alpha 90.00146371
8
+ _cell_angle_beta 90.00085013
9
+ _cell_angle_gamma 92.43128682
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH20C20N5O2
12
+ _chemical_formula_sum 'Mn2 H40 C40 N10 O4'
13
+ _cell_volume 977.21650128
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
+ Mn Mn0 1 0.04899838 0.98264169 0.30342496 1 0.812893 0.79134 0.128003 3.541054 0.096
33
+ Mn Mn1 1 0.95099325 0.01735565 0.80345116 1 0.812863 0.791371 -0.128054 3.541021 -0.096
34
+ H H2 1 0.07009563 0.36479031 0.20502449 1 0.099432 0.111536 0.000301 1.045681 0.0
35
+ H H3 1 0.92985341 0.63517255 0.70512202 1 0.099269 0.111333 -0.000301 1.045607 0.0
36
+ H H4 1 0.83099383 0.51111247 0.22231014 1 0.097115 0.08914 4.3e-05 1.01571 0.0
37
+ H H5 1 0.16899784 0.48887379 0.72233292 1 0.0971 0.089203 -4.3e-05 1.015593 0.0
38
+ H H6 1 0.52281942 0.44859674 0.29290456 1 0.093595 0.090985 -0.000168 1.034445 0.0
39
+ H H7 1 0.47720547 0.55141530 0.79286772 1 0.093614 0.091055 0.000168 1.03441 0.0
40
+ H H8 1 0.45726552 0.23698494 0.34467422 1 0.106256 0.105299 0.00052 1.00562 0.0
41
+ H H9 1 0.54274432 0.76302678 0.84465600 1 0.106217 0.105243 -0.00052 1.00574 0.0
42
+ H H10 1 0.53925265 0.04628466 0.36817288 1 0.123037 0.092665 0.000856 1.025823 0.001
43
+ H H11 1 0.46074339 0.95371533 0.86818419 1 0.123033 0.092739 -0.000859 1.025755 -0.001
44
+ H H12 1 0.67997219 0.81235035 0.31063747 1 0.111028 0.069665 -0.001085 0.986719 -0.001
45
+ H H13 1 0.32003901 0.18763386 0.81065256 1 0.111 0.069659 0.001085 0.986695 0.001
46
+ H H14 1 0.92658341 0.84209783 0.51770194 1 0.121335 0.084069 -0.000632 0.956889 0.0
47
+ H H15 1 0.07342917 0.15792708 0.01771121 1 0.121334 0.084174 0.000632 0.956864 0.0
48
+ H H16 1 0.94767333 0.62385669 0.50487533 1 0.091588 0.088795 8e-05 1.000397 0.0
49
+ H H17 1 0.05236236 0.37617402 0.00486415 1 0.091578 0.088886 -8e-05 1.00043 0.0
50
+ H H18 1 0.79065075 0.61882368 0.39033944 1 0.090342 0.086699 -0.00014 1.011583 0.0
51
+ H H19 1 0.20939998 0.38117681 0.89034032 1 0.090377 0.086611 0.000141 1.011893 0.0
52
+ H H20 1 0.63527287 0.57343247 0.57406443 1 0.085638 0.078043 2.2e-05 1.035311 0.0
53
+ H H21 1 0.36476494 0.42658596 0.07407876 1 0.085623 0.078072 -2.2e-05 1.035307 0.0
54
+ H H22 1 0.71614956 0.71035146 0.63218149 1 0.090118 0.08542 -0.000734 1.013323 0.0
55
+ H H23 1 0.28387071 0.28966770 0.13219682 1 0.090114 0.085425 0.000733 1.013357 0.0
56
+ H H24 1 0.45954981 0.68182082 0.42818403 1 0.079904 0.068991 -0.000134 1.024585 0.0
57
+ H H25 1 0.54046878 0.31817191 0.92819926 1 0.079873 0.068983 0.000134 1.024471 0.0
58
+ H H26 1 0.40031181 0.72728100 0.56742993 1 0.086304 0.084994 0.00013 1.012505 0.0
59
+ H H27 1 0.59971119 0.27272135 0.06745036 1 0.086289 0.084954 -0.00013 1.012316 0.0
60
+ H H28 1 0.44662505 0.90023250 0.43836373 1 0.094509 0.094716 -0.00022 1.034667 0.0
61
+ H H29 1 0.55335960 0.09975526 0.93840702 1 0.094432 0.094724 0.000221 1.034724 0.0
62
+ H H30 1 0.60745000 0.90543897 0.55150529 1 0.097555 0.106816 -0.000662 0.989673 0.0
63
+ H H31 1 0.39252910 0.09457984 0.05153051 1 0.097595 0.106818 0.000662 0.990091 0.0
64
+ H H32 1 0.09197693 0.64150641 0.34521028 1 0.117841 0.078102 0.001351 1.012147 0.001
65
+ H H33 1 0.90805365 0.35851148 0.84521031 1 0.117795 0.078037 -0.001351 1.011981 -0.001
66
+ H H34 1 0.29162289 0.55675752 0.22159179 1 0.097405 0.089315 0.000461 1.028849 0.0
67
+ H H35 1 0.70838494 0.44324729 0.72158691 1 0.09739 0.089289 -0.000461 1.028955 0.0
68
+ H H36 1 0.55453063 0.56854664 0.08745957 1 0.09781 0.100603 -0.000174 1.018483 0.0
69
+ H H37 1 0.44547332 0.43144744 0.58745108 1 0.097805 0.100599 0.000174 1.018434 0.0
70
+ H H38 1 0.68350803 0.76605621 0.02872429 1 0.10261 0.093546 7.8e-05 1.023277 0.0
71
+ H H39 1 0.31647776 0.23393010 0.52872682 1 0.102613 0.093623 -7.8e-05 1.023131 0.0
72
+ H H40 1 0.55536162 0.94968056 0.10320249 1 0.105201 0.116356 0.00044 1.028578 0.0
73
+ H H41 1 0.44461879 0.05032018 0.60322988 1 0.105209 0.116236 -0.00044 1.028686 0.0
74
+ C C42 1 0.90199040 0.21661721 0.26389807 1 0.098755 0.310482 0.002998 4.057995 0.005
75
+ C C43 1 0.09795815 0.78335788 0.76397096 1 0.098584 0.309987 -0.003002 4.058398 -0.005
76
+ C C44 1 0.93558772 0.33755855 0.23538527 1 -0.11408 -0.227574 -0.013708 3.988032 -0.007
77
+ C C45 1 0.06436688 0.66241575 0.73546171 1 -0.113657 -0.226789 0.013712 3.987895 0.007
78
+ C C46 1 0.80129742 0.41889178 0.24595378 1 -0.093922 -0.065389 0.001335 4.06566 0.002
79
+ C C47 1 0.19867892 0.58109959 0.74599277 1 -0.094026 -0.065793 -0.001333 4.06593 -0.002
80
+ C C48 1 0.62729350 0.38396676 0.28550134 1 -0.110604 -0.12297 -0.019845 4.058131 -0.011
81
+ C C49 1 0.37270721 0.61603095 0.78550439 1 -0.1106 -0.122908 0.019853 4.05821 0.011
82
+ C C50 1 0.59147297 0.26684674 0.31490816 1 -0.07952 -0.086172 0.005107 3.982969 0.004
83
+ C C51 1 0.40852602 0.73315532 0.81490930 1 -0.079468 -0.086238 -0.005106 3.98309 -0.004
84
+ C C52 1 0.72637269 0.18207956 0.30745788 1 -0.027673 -0.07083 -0.01444 4.023655 -0.008
85
+ C C53 1 0.27360766 0.81790994 0.80748631 1 -0.027749 -0.070469 0.014445 4.02373 0.008
86
+ C C54 1 0.68109714 0.06424429 0.34483111 1 0.071255 0.096015 -0.005971 3.916985 -0.002
87
+ C C55 1 0.31887517 0.93575333 0.84484919 1 0.071327 0.095818 0.005971 3.917058 0.002
88
+ C C56 1 0.72214203 0.85972188 0.38935503 1 0.012388 0.090938 0.001891 3.816801 0.002
89
+ C C57 1 0.27786254 0.14027690 0.88937539 1 0.012462 0.091073 -0.00189 3.816782 -0.002
90
+ C C58 1 0.88384854 0.79602718 0.43832949 1 0.013579 0.080504 0.000729 3.836692 0.001
91
+ C C59 1 0.11616514 0.20398885 0.93833880 1 0.013641 0.080187 -0.000728 3.837033 -0.001
92
+ C C60 1 0.83142877 0.66804749 0.46796408 1 -0.164816 -0.199574 -0.000406 3.931051 0.0
93
+ C C61 1 0.16860080 0.33197287 0.96796337 1 -0.164831 -0.199426 0.000407 3.93125 0.0
94
+ C C62 1 0.67313244 0.66559888 0.55258364 1 -0.169598 -0.150571 -0.000263 3.944898 0.0
95
+ C C63 1 0.32689363 0.33441368 0.05259278 1 -0.169376 -0.150478 0.000263 3.944578 0.0
96
+ C C64 1 0.51115380 0.72868758 0.50477894 1 -0.169893 -0.135662 0.000121 3.937638 0.0
97
+ C C65 1 0.48887119 0.27130597 0.00479403 1 -0.170035 -0.135724 -0.00012 3.937139 0.0
98
+ C C66 1 0.56454865 0.85702490 0.47373294 1 -0.165747 -0.210677 -0.001242 3.895697 -0.001
99
+ C C67 1 0.43544987 0.14297531 0.97376167 1 -0.165662 -0.210691 0.001244 3.896117 0.001
100
+ C C68 1 0.12509950 0.73181334 0.31572541 1 0.07125 0.087581 -0.001308 3.94341 0.001
101
+ C C69 1 0.87491742 0.26819315 0.81572718 1 0.071302 0.087737 0.001315 3.943168 -0.001
102
+ C C70 1 0.27203444 0.74563029 0.23663380 1 -0.027637 -0.069342 -0.006072 4.044226 -0.003
103
+ C C71 1 0.72798054 0.25437492 0.73663897 1 -0.027561 -0.069254 0.006085 4.044235 0.003
104
+ C C72 1 0.35053523 0.64249935 0.19443886 1 -0.092699 -0.117364 0.003031 4.039396 0.002
105
+ C C73 1 0.64948249 0.35750116 0.69443815 1 -0.092753 -0.117462 -0.003034 4.039335 -0.002
106
+ C C74 1 0.49612745 0.64866251 0.12017910 1 -0.112901 -0.130128 -0.010115 4.067386 -0.006
107
+ C C75 1 0.50387905 0.35133776 0.62017859 1 -0.112824 -0.130013 0.010133 4.067089 0.006
108
+ C C76 1 0.56876796 0.76038200 0.08710252 1 -0.08805 -0.050319 0.001853 4.046006 0.002
109
+ C C77 1 0.43122909 0.23961030 0.58711053 1 -0.087978 -0.050385 -0.001854 4.046017 -0.002
110
+ C C78 1 0.49725125 0.86340061 0.12785704 1 -0.106048 -0.213248 -0.00551 3.966895 -0.003
111
+ C C79 1 0.50273649 0.13659991 0.62787344 1 -0.106106 -0.213078 0.00552 3.967301 0.003
112
+ C C80 1 0.34681545 0.85965851 0.20292540 1 0.1011 0.305626 0.00294 4.054281 0.003
113
+ C C81 1 0.65318686 0.14035112 0.70293732 1 0.101061 0.30561 -0.002942 4.05437 -0.003
114
+ N N82 1 0.79369301 0.97824087 0.35242764 1 -0.361142 -0.269822 -0.00388 3.526241 -0.007
115
+ N N83 1 0.20629303 0.02175693 0.85245040 1 -0.361177 -0.269741 0.003871 3.526468 0.007
116
+ N N84 1 0.03051230 0.81761813 0.35500159 1 -0.362046 -0.243867 0.001073 3.562778 -0.003
117
+ N N85 1 0.96950346 0.18239740 0.85500726 1 -0.362255 -0.244013 -0.001069 3.562652 0.003
118
+ N N86 1 0.96104503 0.89212395 0.12244784 1 -0.156375 -0.350249 0.027275 2.772045 0.02
119
+ N N87 1 0.03892966 0.10782686 0.62246175 1 -0.156497 -0.350559 -0.027329 2.771136 -0.02
120
+ N N88 1 0.91454610 0.93261368 0.03548140 1 0.111413 0.418564 0.004644 4.392434 0.003
121
+ N N89 1 0.08544398 0.06737369 0.53546060 1 0.111469 0.41885 -0.004634 4.3919 -0.003
122
+ N N90 1 0.84797011 0.96410386 0.94793863 1 -0.266877 -0.414033 0.01969 3.064931 0.006
123
+ N N91 1 0.15200813 0.03594438 0.44791405 1 -0.266877 -0.414195 -0.019667 3.065399 -0.006
124
+ O O92 1 0.02939218 0.14012276 0.24700980 1 -0.308315 -0.4391 0.008747 2.387272 0.0
125
+ O O93 1 0.97055041 0.85985011 0.74708078 1 -0.308274 -0.439119 -0.008728 2.387204 0.0
126
+ O O94 1 0.28455119 0.95972711 0.24112946 1 -0.3033 -0.429902 0.034467 2.393956 0.023
127
+ O O95 1 0.71543830 0.04028004 0.74115061 1 -0.303274 -0.429969 -0.034468 2.393773 -0.023
qmof_database/relaxed_structures/qmof-19c6b8e.cif ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Tb2H16C15(N3O7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.61242704
5
+ _cell_length_b 9.71639917
6
+ _cell_length_c 15.95857175
7
+ _cell_angle_alpha 86.48760359
8
+ _cell_angle_beta 82.88512926
9
+ _cell_angle_gamma 60.35360453
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Tb2H16C15(N3O7)2
12
+ _chemical_formula_sum 'Tb4 H32 C30 N12 O28'
13
+ _cell_volume 1285.41222945
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
+ Tb Tb0 1 0.49991399 0.09819366 0.87570109 1 0 1.555645 2.097399 0 2.236221 0
34
+ Tb Tb1 1 0.59808789 0.90182020 0.37571510 1 0 1.555638 2.097298 0 2.236415 0
35
+ Tb Tb2 1 0.49558710 0.90764421 0.12469880 1 0 1.492734 2.135054 0 2.057371 0
36
+ Tb Tb3 1 0.40321049 0.09237217 0.62470205 1 0 1.492782 2.135052 0 2.057226 0
37
+ H H4 1 0.85214584 0.93849489 0.10223374 1 0 0.124494 0.124947 0 1.005285 0
38
+ H H5 1 0.79063773 0.06150318 0.60222284 1 0 0.124477 0.124937 0 1.005367 0
39
+ H H6 1 0.98459757 0.82243052 0.01517605 1 0 0.121508 0.119844 0 0.957313 0
40
+ H H7 1 0.80700934 0.17756467 0.51515708 1 0 0.121567 0.119972 0 0.957084 0
41
+ H H8 1 0.05539639 0.12498814 0.91663848 1 0 0.123027 0.128915 0 0.957928 0
42
+ H H9 1 0.18036818 0.87502340 0.41664197 1 0 0.123047 0.128972 0 0.958022 0
43
+ H H10 1 0.10291359 0.92543251 0.91469924 1 0 0.125385 0.129755 0 0.948312 0
44
+ H H11 1 0.02832789 0.07456978 0.41469759 1 0 0.125444 0.129845 0 0.948189 0
45
+ H H12 1 0.49351241 0.29126161 0.15127425 1 0 0.123328 0.126503 0 1.004054 0
46
+ H H13 1 0.78477213 0.70876266 0.65127781 1 0 0.12333 0.126475 0 1.004174 0
47
+ H H14 1 0.35183742 0.41650565 0.23415184 1 0 0.117718 0.112629 0 0.975091 0
48
+ H H15 1 0.76834495 0.58349840 0.73416810 1 0 0.117679 0.112635 0 0.97504 0
49
+ H H16 1 0.43253312 0.51011097 0.33680535 1 0 0.122742 0.124578 0 0.956949 0
50
+ H H17 1 0.94263771 0.48988536 0.83680369 1 0 0.122759 0.124655 0 0.956838 0
51
+ H H18 1 0.63634907 0.45619448 0.34015189 1 0 0.118706 0.117219 0 0.972274 0
52
+ H H19 1 0.09256386 0.54378187 0.84015422 1 0 0.118732 0.117278 0 0.972074 0
53
+ H H20 1 0.10102266 0.55583085 0.19766185 1 0 0.119214 0.113944 0 0.972849 0
54
+ H H21 1 0.65683531 0.44418684 0.69767839 1 0 0.119253 0.11403 0 0.973004 0
55
+ H H22 1 0.00547825 0.46294793 0.26009381 1 0 0.120506 0.120143 0 0.964171 0
56
+ H H23 1 0.46841323 0.53703136 0.76009726 1 0 0.120597 0.120276 0 0.964205 0
57
+ H H24 1 0.14061346 0.54241988 0.05662753 1 0 0.119878 0.116957 0 0.96587 0
58
+ H H25 1 0.68304427 0.45758158 0.55663335 1 0 0.119906 0.11696 0 0.965943 0
59
+ H H26 1 0.06434347 0.45138854 0.99747451 1 0 0.124401 0.125746 0 0.978185 0
60
+ H H27 1 0.51571976 0.54862978 0.49747312 1 0 0.124409 0.125776 0 0.978106 0
61
+ H H28 1 0.63729415 0.72787892 0.95819951 1 0 0.313668 0.410536 0 0.905759 0
62
+ H H29 1 0.36516340 0.27212207 0.45819609 1 0 0.31369 0.410663 0 0.905612 0
63
+ H H30 1 0.56161284 0.63751499 0.01436169 1 0 0.33883 0.424793 0 0.848227 0
64
+ H H31 1 0.19910651 0.36249825 0.51437631 1 0 0.338769 0.424725 0 0.848364 0
65
+ H H32 1 0.17760704 0.97991700 0.19880290 1 0 0.329803 0.420835 0 0.858804 0
66
+ H H33 1 0.15750845 0.02008174 0.69879730 1 0 0.329804 0.42072 0 0.85909 0
67
+ H H34 1 0.19352898 0.13130159 0.18694820 1 0 0.306261 0.39079 0 0.937255 0
68
+ H H35 1 0.32483339 0.86869125 0.68695141 1 0 0.306302 0.390827 0 0.937218 0
69
+ C C36 1 0.89809319 0.17700543 0.07320099 1 0 0.342601 0.487247 0 4.136205 0
70
+ C C37 1 0.07512500 0.82297121 0.57319131 1 0 0.342475 0.487181 0 4.135893 0
71
+ C C38 1 0.72776690 0.32385645 0.18358126 1 0 0.343915 0.490813 0 4.125777 0
72
+ C C39 1 0.05162233 0.67614723 0.68357263 1 0 0.343824 0.49076 0 4.125754 0
73
+ C C40 1 0.93094257 0.36596898 0.12840139 1 0 0.343169 0.482429 0 4.132872 0
74
+ C C41 1 0.29693964 0.63399397 0.62839629 1 0 0.34311 0.482406 0 4.132942 0
75
+ C C42 1 0.89178489 0.94294047 0.03535016 1 0 -0.047828 -0.201728 0 3.904402 0
76
+ C C43 1 0.83472385 0.05704471 0.53534099 1 0 -0.047958 -0.202015 0 3.904482 0
77
+ C C44 1 0.75072637 0.99403573 0.98414715 1 0 0.221912 0.663335 0 4.114934 0
78
+ C C45 1 0.74475531 0.00596133 0.48413618 1 0 0.221803 0.663254 0 4.115309 0
79
+ C C46 1 0.08718185 0.01930609 0.95625207 1 0 -0.04742 -0.198972 0 3.89818 0
80
+ C C47 1 0.10647027 0.98070214 0.45624702 1 0 -0.047643 -0.199394 0 3.898437 0
81
+ C C48 1 0.24925115 0.97143017 0.98724834 1 0 0.230468 0.681141 0 4.144764 0
82
+ C C49 1 0.22066335 0.02858062 0.48724060 1 0 0.230576 0.681213 0 4.144769 0
83
+ C C50 1 0.47587299 0.32047520 0.21820186 1 0 -0.049176 -0.196525 0 3.879967 0
84
+ C C51 1 0.79634688 0.67953208 0.71820269 1 0 -0.049163 -0.196536 0 3.880081 0
85
+ C C52 1 0.49788124 0.17639672 0.27121638 1 0 0.228381 0.670595 0 4.077119 0
86
+ C C53 1 0.67426615 0.82360903 0.77121331 1 0 0.228407 0.670617 0 4.076936 0
87
+ C C54 1 0.54197491 0.49435247 0.29778696 1 0 -0.050211 -0.202685 0 3.906923 0
88
+ C C55 1 0.03632734 0.50564142 0.79778760 1 0 -0.050233 -0.202897 0 3.906658 0
89
+ C C56 1 0.51091863 0.65602513 0.26181456 1 0 0.230067 0.67707 0 4.140506 0
90
+ C C57 1 0.16694570 0.34397232 0.76181619 1 0 0.230177 0.677269 0 4.140493 0
91
+ C C58 1 0.99970776 0.53209424 0.20219204 1 0 -0.05086 -0.206294 0 3.933171 0
92
+ C C59 1 0.53180281 0.46790421 0.70219224 1 0 -0.050958 -0.206714 0 3.933679 0
93
+ C C60 1 0.84520147 0.69088170 0.21508837 1 0 0.23831 0.689143 0 4.135983 0
94
+ C C61 1 0.53609436 0.30910634 0.71507122 1 0 0.238357 0.689303 0 4.135481 0
95
+ C C62 1 0.12089704 0.44041876 0.05511221 1 0 -0.049301 -0.208444 0 3.926821 0
96
+ C C63 1 0.56134196 0.55958613 0.55510033 1 0 -0.049236 -0.208379 0 3.926232 0
97
+ C C64 1 0.28546932 0.29101446 0.04450222 1 0 0.236659 0.680181 0 4.131206 0
98
+ C C65 1 0.57649988 0.70900222 0.54448828 1 0 0.236563 0.680011 0 4.130828 0
99
+ N N66 1 0.95998728 0.04688337 0.02301431 1 0 -0.274263 -0.076598 0 3.660797 0
100
+ N N67 1 0.00687233 0.95308571 0.52299671 1 0 -0.27402 -0.076124 0 3.660374 0
101
+ N N68 1 0.58627018 0.37459611 0.23469791 1 0 -0.270955 -0.078713 0 3.625113 0
102
+ N N69 1 0.96087201 0.62539637 0.73469064 1 0 -0.270877 -0.078617 0 3.624823 0
103
+ N N70 1 0.01612107 0.44423062 0.12872968 1 0 -0.281398 -0.083615 0 3.688901 0
104
+ N N71 1 0.46037682 0.55576460 0.62872586 1 0 -0.281428 -0.083519 0 3.688901 0
105
+ N N72 1 0.76804938 0.20738991 0.12831204 1 0 -0.355865 -0.538829 0 3.250861 0
106
+ N N73 1 0.97544156 0.79260307 0.62829740 1 0 -0.355691 -0.538751 0 3.250859 0
107
+ N N74 1 0.81375439 0.39660174 0.19230956 1 0 -0.350312 -0.531312 0 3.250847 0
108
+ N N75 1 0.21035278 0.60339376 0.69230235 1 0 -0.350314 -0.531362 0 3.250972 0
109
+ N N76 1 0.97485765 0.26243657 0.06478100 1 0 -0.354566 -0.542522 0 3.267925 0
110
+ N N77 1 0.23731965 0.73754144 0.56477988 1 0 -0.354584 -0.542582 0 3.267749 0
111
+ O O78 1 0.63419735 0.96892174 0.01306011 1 0 -0.439297 -0.756949 0 2.422597 0
112
+ O O79 1 0.60311200 0.03107127 0.51305265 1 0 -0.439252 -0.756952 0 2.422607 0
113
+ O O80 1 0.75057892 0.05872171 0.91322932 1 0 -0.369598 -0.599737 0 2.166123 0
114
+ O O81 1 0.80929919 0.94127919 0.41321929 1 0 -0.369501 -0.599617 0 2.166351 0
115
+ O O82 1 0.27966157 0.91151418 0.06000460 1 0 -0.387367 -0.680856 0 2.281268 0
116
+ O O83 1 0.19117577 0.08847731 0.55999967 1 0 -0.387378 -0.680851 0 2.281413 0
117
+ O O84 1 0.34903677 0.99238923 0.93563711 1 0 -0.430812 -0.727332 0 2.37142 0
118
+ O O85 1 0.34141438 0.00762824 0.43563381 1 0 -0.430876 -0.727315 0 2.371407 0
119
+ O O86 1 0.52119671 0.04976219 0.23679370 1 0 -0.406454 -0.73531 0 2.35242 0
120
+ O O87 1 0.57096176 0.95025028 0.73678569 1 0 -0.406483 -0.735376 0 2.352253 0
121
+ O O88 1 0.49733983 0.18249751 0.35070212 1 0 -0.367999 -0.631216 0 2.210529 0
122
+ O O89 1 0.67984555 0.81752552 0.85069731 1 0 -0.367994 -0.631139 0 2.210439 0
123
+ O O90 1 0.47128449 0.69332368 0.18731854 1 0 -0.398653 -0.652086 0 2.219004 0
124
+ O O91 1 0.16461954 0.30667413 0.68732669 1 0 -0.398627 -0.652078 0 2.219469 0
125
+ O O92 1 0.52379554 0.74642643 0.31069579 1 0 -0.409542 -0.72162 0 2.361668 0
126
+ O O93 1 0.27023651 0.25355590 0.81069807 1 0 -0.409801 -0.721833 0 2.361548 0
127
+ O O94 1 0.75643463 0.74864565 0.15592228 1 0 -0.400702 -0.670264 0 2.341802 0
128
+ O O95 1 0.50509192 0.25136276 0.65590744 1 0 -0.400679 -0.670167 0 2.342055 0
129
+ O O96 1 0.82128397 0.75390613 0.28646442 1 0 -0.421978 -0.677275 0 2.282845 0
130
+ O O97 1 0.57521206 0.24606130 0.78645112 1 0 -0.422155 -0.67744 0 2.282289 0
131
+ O O98 1 0.32128813 0.18371532 0.10025149 1 0 -0.373886 -0.673738 0 2.369754 0
132
+ O O99 1 0.50499627 0.81629439 0.60024480 1 0 -0.37392 -0.673753 0 2.369524 0
133
+ O O100 1 0.37503785 0.28720741 0.97801808 1 0 -0.42201 -0.682882 0 2.251513 0
134
+ O O101 1 0.66225653 0.71281026 0.47800774 1 0 -0.421944 -0.682652 0 2.251637 0
135
+ O O102 1 0.62306816 0.69205150 0.01605804 1 0 -0.600543 -0.799217 0 2.01758 0
136
+ O O103 1 0.31510543 0.30795036 0.51605251 1 0 -0.600509 -0.799246 0 2.017522 0
137
+ O O104 1 0.23229667 0.03144725 0.21901883 1 0 -0.602287 -0.78786 0 2.000756 0
138
+ O O105 1 0.26372553 0.96855339 0.71901479 1 0 -0.602301 -0.787766 0 2.001023 0
qmof_database/relaxed_structures/qmof-1c6ad32.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mo2H10C7(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.34659344
5
+ _cell_length_b 11.71689847
6
+ _cell_length_c 11.93944913
7
+ _cell_angle_alpha 90.00000774
8
+ _cell_angle_beta 90.00000793
9
+ _cell_angle_gamma 89.99999729
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mo2H10C7(NO)6
12
+ _chemical_formula_sum 'Mo8 H40 C28 N24 O24'
13
+ _cell_volume 1307.52592437
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
+ Mo Mo0 1 0.37314779 0.07443187 0.86402146 1 0 2.10341 0 4.238526 0 0 2.094084 0 4.804278 0 0 2.195356 0 4.772302 0 0 1.543454 2.01889 0 4.833869 0
49
+ Mo Mo1 1 0.12685264 0.92556834 0.36402189 1 0 2.103426 0 4.238585 0 0 2.094097 0 4.804346 0 0 2.195372 0 4.772366 0 0 1.543441 2.018906 0 4.833932 0
50
+ Mo Mo2 1 0.62685302 0.57443106 0.63597832 1 0 2.103506 0 4.238575 0 0 2.094194 0 4.804302 0 0 2.195461 0 4.772333 0 0 1.543494 2.018999 0 4.833896 0
51
+ Mo Mo3 1 0.87314807 0.42556910 0.13597787 1 0 2.103487 0 4.238498 0 0 2.094188 0 4.804218 0 0 2.195448 0 4.772251 0 0 1.54351 2.018989 0 4.83381 0
52
+ Mo Mo4 1 0.37293375 0.09530594 0.16875823 1 0 2.099939 0 4.254309 0 0 2.091073 0 4.81831 0 0 2.19198 0 4.787555 0 0 1.545594 2.01578 0 4.847473 0
53
+ Mo Mo5 1 0.12706665 0.90469509 0.66875873 1 0 2.099914 0 4.254392 0 0 2.091036 0 4.81841 0 0 2.191944 0 4.78765 0 0 1.54558 2.015741 0 4.847572 0
54
+ Mo Mo6 1 0.62706698 0.59530516 0.33124149 1 0 2.099875 0 4.254368 0 0 2.090991 0 4.818386 0 0 2.191904 0 4.787618 0 0 1.545565 2.015696 0 4.847546 0
55
+ Mo Mo7 1 0.87293308 0.40469417 0.83124194 1 0 2.099833 0 4.254389 0 0 2.090941 0 4.818413 0 0 2.191859 0 4.787643 0 0 1.545551 2.015652 0 4.847576 0
56
+ H H8 1 0.28351083 0.76492347 0.86227854 1 0 0.133474 0 0.952154 0 0 0.14257 0 1.014268 0 0 0.146477 0 1.009176 0 0 0.146238 0.139663 0 1.018019 0
57
+ H H9 1 0.21648960 0.23507674 0.36227889 1 0 0.133467 0 0.952138 0 0 0.142557 0 1.014258 0 0 0.146464 0 1.009165 0 0 0.14623 0.139651 0 1.018008 0
58
+ H H10 1 0.71648997 0.26492338 0.63772043 1 0 0.133442 0 0.952199 0 0 0.142574 0 1.014267 0 0 0.146482 0 1.009172 0 0 0.146222 0.139669 0 1.018018 0
59
+ H H11 1 0.78351112 0.73507677 0.13772085 1 0 0.133472 0 0.952157 0 0 0.142566 0 1.014269 0 0 0.146472 0 1.009178 0 0 0.14624 0.139662 0 1.018017 0
60
+ H H12 1 0.36072286 0.78032767 0.21167064 1 0 0.127557 0 0.92389 0 0 0.13797 0 0.982648 0 0 0.140898 0 0.978743 0 0 0.152819 0.135792 0 0.985528 0
61
+ H H13 1 0.13927754 0.21967251 0.71166937 1 0 0.12755 0 0.923915 0 0 0.137962 0 0.982679 0 0 0.140892 0 0.978772 0 0 0.152822 0.135784 0 0.98556 0
62
+ H H14 1 0.63927678 0.28032846 0.28832994 1 0 0.127544 0 0.923917 0 0 0.137953 0 0.982692 0 0 0.140884 0 0.978783 0 0 0.152822 0.135777 0 0.985573 0
63
+ H H15 1 0.86072327 0.71967172 0.78833043 1 0 0.12756 0 0.923894 0 0 0.13797 0 0.982647 0 0 0.1409 0 0.978741 0 0 0.152818 0.135794 0 0.985525 0
64
+ H H16 1 0.48484623 0.39850397 0.80583539 1 0 0.133501 0 0.941677 0 0 0.143932 0 0.998351 0 0 0.147649 0 0.993301 0 0 0.147461 0.14115 0 1.002148 0
65
+ H H17 1 0.01515526 0.60149623 0.30583492 1 0 0.133511 0 0.941654 0 0 0.143942 0 0.998327 0 0 0.147658 0 0.993276 0 0 0.14746 0.141157 0 1.002124 0
66
+ H H18 1 0.51515457 0.89850403 0.69416528 1 0 0.133507 0 0.941661 0 0 0.143938 0 0.998334 0 0 0.147655 0 0.993282 0 0 0.147455 0.141151 0 1.002131 0
67
+ H H19 1 0.98484546 0.10149614 0.19416480 1 0 0.133496 0 0.941674 0 0 0.143927 0 0.998348 0 0 0.147642 0 0.993297 0 0 0.147456 0.141143 0 1.002145 0
68
+ H H20 1 0.47453225 0.39557397 0.15970843 1 0 0.133407 0 0.932814 0 0 0.14352 0 0.990595 0 0 0.146968 0 0.985932 0 0 0.148799 0.140902 0 0.994259 0
69
+ H H21 1 0.02546814 0.60442621 0.65970887 1 0 0.133421 0 0.93281 0 0 0.143523 0 0.99059 0 0 0.146974 0 0.985927 0 0 0.14879 0.140905 0 0.994257 0
70
+ H H22 1 0.52546739 0.89557404 0.34029217 1 0 0.133411 0 0.932848 0 0 0.143511 0 0.990636 0 0 0.146963 0 0.985973 0 0 0.148795 0.140895 0 0.994303 0
71
+ H H23 1 0.97453160 0.10442529 0.84029176 1 0 0.133394 0 0.932872 0 0 0.143524 0 0.990621 0 0 0.146975 0 0.985957 0 0 0.148801 0.140906 0 0.994286 0
72
+ H H24 1 0.23321009 0.59520188 0.12971123 1 0 0.106841 0 0.913013 0 0 0.126292 0 0.966799 0 0 0.12773 0 0.965553 0 0 0.118382 0.125037 0 0.968159 0
73
+ H H25 1 0.26679029 0.40479829 0.62971084 1 0 0.106834 0 0.913019 0 0 0.126283 0 0.966795 0 0 0.127719 0 0.965551 0 0 0.118395 0.125026 0 0.968156 0
74
+ H H26 1 0.76679063 0.09520268 0.37028849 1 0 0.106786 0 0.913031 0 0 0.126274 0 0.966775 0 0 0.12771 0 0.965534 0 0 0.1184 0.125018 0 0.968135 0
75
+ H H27 1 0.73320943 0.90479836 0.87028900 1 0 0.106833 0 0.913005 0 0 0.126285 0 0.966786 0 0 0.127722 0 0.965543 0 0 0.118394 0.125028 0 0.968148 0
76
+ H H28 1 0.41071006 0.58015097 0.08273001 1 0 0.074654 0 0.957018 0 0 0.089667 0 1.019918 0 0 0.090001 0 1.020017 0 0 0.111004 0.08926 0 1.020025 0
77
+ H H29 1 0.08929033 0.41984835 0.58273044 1 0 0.074658 0 0.956993 0 0 0.089656 0 1.019903 0 0 0.089989 0 1.020001 0 0 0.111001 0.089249 0 1.020012 0
78
+ H H30 1 0.58929067 0.08015177 0.41726887 1 0 0.074642 0 0.956981 0 0 0.089658 0 1.019881 0 0 0.089993 0 1.019976 0 0 0.111013 0.089252 0 1.019989 0
79
+ H H31 1 0.91070940 0.91984927 0.91726940 1 0 0.074647 0 0.956983 0 0 0.089667 0 1.019876 0 0 0.09 0 1.019973 0 0 0.111011 0.08926 0 1.019984 0
80
+ H H32 1 0.30348282 0.56683948 0.87908919 1 0 0.088657 0 0.926189 0 0 0.108316 0 0.982982 0 0 0.109246 0 0.982926 0 0 0.101506 0.107514 0 0.983253 0
81
+ H H33 1 0.19651761 0.43316073 0.37908872 1 0 0.088643 0 0.926237 0 0 0.108296 0 0.983032 0 0 0.109225 0 0.982975 0 0 0.101494 0.107493 0 0.983303 0
82
+ H H34 1 0.69651799 0.06683939 0.62091060 1 0 0.088653 0 0.926212 0 0 0.108308 0 0.983006 0 0 0.109237 0 0.98295 0 0 0.101501 0.107504 0 0.98328 0
83
+ H H35 1 0.80348310 0.93316076 0.12091104 1 0 0.088669 0 0.926195 0 0 0.108323 0 0.982985 0 0 0.109252 0 0.98293 0 0 0.101512 0.10752 0 0.983259 0
84
+ H H36 1 0.13430354 0.55575976 0.94450509 1 0 0.100764 0 0.950617 0 0 0.113599 0 1.015372 0 0 0.114746 0 1.016137 0 0 0.101396 0.112413 0 1.015464 0
85
+ H H37 1 0.36569690 0.44424045 0.44450464 1 0 0.100744 0 0.950622 0 0 0.113586 0 1.015357 0 0 0.114732 0 1.016124 0 0 0.101401 0.1124 0 1.015447 0
86
+ H H38 1 0.86569727 0.05575966 0.55549469 1 0 0.100737 0 0.950628 0 0 0.113583 0 1.015363 0 0 0.114729 0 1.016127 0 0 0.101398 0.112398 0 1.015451 0
87
+ H H39 1 0.63430274 0.94424049 0.05549512 1 0 0.100742 0 0.950626 0 0 0.113588 0 1.015356 0 0 0.114734 0 1.016121 0 0 0.101397 0.112402 0 1.015447 0
88
+ H H40 1 0.22866619 0.38626775 0.05721876 1 0 0.107234 0 0.911586 0 0 0.121869 0 0.968403 0 0 0.123697 0 0.967249 0 0 0.120971 0.120809 0 0.9686 0
89
+ H H41 1 0.27133418 0.61373156 0.55721923 1 0 0.107262 0 0.911573 0 0 0.121887 0 0.968405 0 0 0.123714 0 0.967252 0 0 0.120983 0.120826 0 0.968603 0
90
+ H H42 1 0.77133345 0.88626783 0.44278100 1 0 0.107245 0 0.911597 0 0 0.12187 0 0.968431 0 0 0.123699 0 0.967276 0 0 0.120977 0.120808 0 0.968624 0
91
+ H H43 1 0.72866556 0.11373237 0.94278140 1 0 0.107232 0 0.911583 0 0 0.121868 0 0.968401 0 0 0.123697 0 0.967246 0 0 0.120973 0.120804 0 0.968597 0
92
+ H H44 1 0.23019303 0.36364578 0.90951520 1 0 0.107669 0 0.921716 0 0 0.118932 0 0.984922 0 0 0.120818 0 0.98347 0 0 0.118034 0.117803 0 0.985309 0
93
+ H H45 1 0.26980741 0.63635358 0.40951560 1 0 0.107676 0 0.921708 0 0 0.118946 0 0.984906 0 0 0.120833 0 0.983453 0 0 0.118038 0.117815 0 0.985293 0
94
+ H H46 1 0.76980777 0.86364667 0.59048463 1 0 0.107689 0 0.921683 0 0 0.11896 0 0.984883 0 0 0.120845 0 0.983431 0 0 0.118047 0.117825 0 0.985269 0
95
+ H H47 1 0.73019331 0.13635348 0.09048496 1 0 0.107667 0 0.921713 0 0 0.118934 0 0.984916 0 0 0.12082 0 0.983463 0 0 0.118039 0.117799 0 0.985302 0
96
+ C C48 1 0.31031954 0.79650777 0.94537534 1 0 0.179726 0 3.56649 0 0 0.121808 0 3.823083 0 0 0.137393 0 3.831452 0 0 0.168508 0.111413 0 3.81766 0
97
+ C C49 1 0.18967984 0.20349244 0.44537484 1 0 0.179679 0 3.566434 0 0 0.121783 0 3.823013 0 0 0.137367 0 3.831385 0 0 0.168515 0.111387 0 3.817588 0
98
+ C C50 1 0.68968019 0.29650853 0.55462447 1 0 0.179705 0 3.566525 0 0 0.121777 0 3.823082 0 0 0.137361 0 3.831455 0 0 0.168528 0.111381 0 3.817659 0
99
+ C C51 1 0.81031981 0.70349247 0.05462489 1 0 0.179716 0 3.566466 0 0 0.12181 0 3.823052 0 0 0.137397 0 3.831422 0 0 0.168508 0.111415 0 3.817627 0
100
+ C C52 1 0.34927056 0.80616129 0.12511388 1 0 0.204383 0 3.580539 0 0 0.143838 0 3.846439 0 0 0.160563 0 3.853175 0 0 0.174794 0.132828 0 3.841816 0
101
+ C C53 1 0.15072983 0.19383973 0.62511513 1 0 0.204401 0 3.580473 0 0 0.143848 0 3.846393 0 0 0.160575 0 3.853124 0 0 0.174808 0.132841 0 3.841768 0
102
+ C C54 1 0.65073016 0.30616039 0.37488502 1 0 0.204421 0 3.580492 0 0 0.143869 0 3.846402 0 0 0.160597 0 3.853136 0 0 0.174837 0.132862 0 3.841779 0
103
+ C C55 1 0.84926991 0.69383895 0.87488551 1 0 0.204367 0 3.580526 0 0 0.143832 0 3.846411 0 0 0.160559 0 3.853146 0 0 0.174789 0.132827 0 3.841787 0
104
+ C C56 1 0.51941070 0.39461643 0.89238545 1 0 0.209382 0 3.571561 0 0 0.151176 0 3.833607 0 0 0.16821 0 3.839869 0 0 0.176236 0.1399 0 3.829339 0
105
+ C C57 1 0.98058937 0.60538291 0.39238587 1 0 0.209364 0 3.571585 0 0 0.151158 0 3.83363 0 0 0.168196 0 3.839888 0 0 0.176244 0.139884 0 3.829359 0
106
+ C C58 1 0.48058903 0.89461733 0.60761438 1 0 0.209366 0 3.571593 0 0 0.151157 0 3.833645 0 0 0.168194 0 3.839901 0 0 0.176242 0.139883 0 3.829375 0
107
+ C C59 1 0.01941029 0.10538370 0.10761553 1 0 0.209452 0 3.571537 0 0 0.151239 0 3.83358 0 0 0.168277 0 3.839837 0 0 0.176271 0.139963 0 3.829314 0
108
+ C C60 1 0.51479290 0.39409490 0.07460986 1 0 0.189752 0 3.589614 0 0 0.130624 0 3.859771 0 0 0.14741 0 3.86614 0 0 0.170242 0.119384 0 3.855717 0
109
+ C C61 1 0.98520818 0.60590439 0.57460952 1 0 0.189735 0 3.589564 0 0 0.130661 0 3.859652 0 0 0.147437 0 3.866028 0 0 0.170258 0.119421 0 3.855602 0
110
+ C C62 1 0.48520888 0.89409499 0.42538906 1 0 0.189747 0 3.589568 0 0 0.130657 0 3.859673 0 0 0.147433 0 3.866051 0 0 0.170258 0.119416 0 3.855625 0
111
+ C C63 1 0.01479156 0.10590522 0.92538944 1 0 0.189763 0 3.589602 0 0 0.13064 0 3.859722 0 0 0.147418 0 3.866096 0 0 0.170233 0.119404 0 3.855668 0
112
+ C C64 1 0.30378874 0.60892565 0.05747004 1 0 0.00331 0 3.607955 0 0 -0.060769 0 3.866188 0 0 -0.056018 0 3.876716 0 0 -0.054048 -0.064173 0 3.859385 0
113
+ C C65 1 0.19621163 0.39107366 0.55747048 1 0 0.003285 0 3.607924 0 0 -0.06076 0 3.866107 0 0 -0.05601 0 3.876641 0 0 -0.054082 -0.06417 0 3.859316 0
114
+ C C66 1 0.69621198 0.10892645 0.44252884 1 0 0.003365 0 3.607801 0 0 -0.060732 0 3.866011 0 0 -0.055982 0 3.876542 0 0 -0.054075 -0.064139 0 3.859214 0
115
+ C C67 1 0.80378809 0.89107374 0.94252935 1 0 0.003329 0 3.607891 0 0 -0.060752 0 3.866106 0 0 -0.056001 0 3.876638 0 0 -0.054094 -0.06416 0 3.859311 0
116
+ C C68 1 0.24916144 0.54233044 0.95730971 1 0 -0.148435 0 3.656985 0 0 -0.193986 0 3.920484 0 0 -0.195831 0 3.933002 0 0 -0.159514 -0.192473 0 3.91205 0
117
+ C C69 1 0.25083901 0.45766978 0.45730925 1 0 -0.148377 0 3.656974 0 0 -0.193925 0 3.920447 0 0 -0.195769 0 3.932966 0 0 -0.159469 -0.192406 0 3.912005 0
118
+ C C70 1 0.75083938 0.04233034 0.54269007 1 0 -0.148393 0 3.656945 0 0 -0.193941 0 3.920431 0 0 -0.195786 0 3.932949 0 0 -0.159471 -0.19243 0 3.911997 0
119
+ C C71 1 0.74916062 0.95766980 0.04269052 1 0 -0.148427 0 3.656952 0 0 -0.19397 0 3.920429 0 0 -0.195816 0 3.932948 0 0 -0.159493 -0.192456 0 3.911983 0
120
+ C C72 1 0.27507356 0.41474463 0.97765821 1 0 0.006751 0 3.554266 0 0 -0.048469 0 3.800809 0 0 -0.044094 0 3.810207 0 0 -0.044294 -0.05053 0 3.792844 0
121
+ C C73 1 0.22492582 0.58525644 0.47765860 1 0 0.00672 0 3.55428 0 0 -0.048508 0 3.800834 0 0 -0.044132 0 3.810232 0 0 -0.044311 -0.050567 0 3.792868 0
122
+ C C74 1 0.72492617 0.91474380 0.52234078 1 0 0.006748 0 3.554309 0 0 -0.048485 0 3.800873 0 0 -0.04411 0 3.81027 0 0 -0.044294 -0.050528 0 3.79288 0
123
+ C C75 1 0.77507383 0.08525548 0.02234195 1 0 0.006796 0 3.554302 0 0 -0.048433 0 3.800849 0 0 -0.044058 0 3.810247 0 0 -0.044279 -0.050477 0 3.792862 0
124
+ N N76 1 0.33733794 0.90432299 0.97131792 1 0 -0.275139 0 3.219066 0 0 -0.244126 0 3.51325 0 0 -0.258985 0 3.533564 0 0 -0.251094 -0.233904 0 3.499978 0
125
+ N N77 1 0.16266251 0.09567637 0.47131740 1 0 -0.275075 0 3.219053 0 0 -0.244064 0 3.513227 0 0 -0.258925 0 3.533543 0 0 -0.251093 -0.233844 0 3.499957 0
126
+ N N78 1 0.66266286 0.40432375 0.52868275 1 0 -0.275101 0 3.219113 0 0 -0.244093 0 3.513297 0 0 -0.258953 0 3.533613 0 0 -0.251105 -0.233877 0 3.500031 0
127
+ N N79 1 0.83733821 0.59567639 0.02868231 1 0 -0.275125 0 3.219106 0 0 -0.244125 0 3.513293 0 0 -0.258985 0 3.533608 0 0 -0.251103 -0.233903 0 3.500023 0
128
+ N N80 1 0.36108234 0.91020760 0.08414969 1 0 -0.278934 0 3.228997 0 0 -0.245155 0 3.521409 0 0 -0.25971 0 3.540919 0 0 -0.251173 -0.23508 0 3.508571 0
129
+ N N81 1 0.13891697 0.08979257 0.58415008 1 0 -0.279053 0 3.229039 0 0 -0.245273 0 3.521455 0 0 -0.259827 0 3.540965 0 0 -0.251209 -0.235196 0 3.508617 0
130
+ N N82 1 0.63891730 0.41020840 0.41585007 1 0 -0.279053 0 3.229022 0 0 -0.245271 0 3.521435 0 0 -0.25983 0 3.540949 0 0 -0.251225 -0.235199 0 3.508601 0
131
+ N N83 1 0.86108277 0.58979265 0.91584971 1 0 -0.278956 0 3.229089 0 0 -0.24517 0 3.521492 0 0 -0.259729 0 3.541004 0 0 -0.25117 -0.235099 0 3.508659 0
132
+ N N84 1 0.31684055 0.73254966 0.04065437 1 0 -0.072828 0 3.491969 0 0 0.022956 0 3.713756 0 0 0.006698 0 3.734851 0 0 -0.221481 0.033752 0 3.69935 0
133
+ N N85 1 0.18315982 0.26745050 0.54065395 1 0 -0.072716 0 3.4918 0 0 0.023048 0 3.713568 0 0 0.006789 0 3.734665 0 0 -0.221466 0.033846 0 3.699163 0
134
+ N N86 1 0.68316123 0.23255047 0.45934537 1 0 -0.072738 0 3.491784 0 0 0.02303 0 3.713581 0 0 0.00677 0 3.73468 0 0 -0.221499 0.03383 0 3.699176 0
135
+ N N87 1 0.81683884 0.76744973 0.95934586 1 0 -0.072801 0 3.491872 0 0 0.022969 0 3.713652 0 0 0.00671 0 3.734747 0 0 -0.221461 0.033768 0 3.699246 0
136
+ N N88 1 0.65272986 0.39450718 0.92826399 1 0 -0.280144 0 3.218385 0 0 -0.247578 0 3.511426 0 0 -0.262931 0 3.531087 0 0 -0.257566 -0.23661 0 3.497389 0
137
+ N N89 1 0.84727128 0.60549301 0.42826440 1 0 -0.280125 0 3.218377 0 0 -0.247547 0 3.511412 0 0 -0.262899 0 3.531071 0 0 -0.257568 -0.236584 0 3.497375 0
138
+ N N90 1 0.34727093 0.89450723 0.57173584 1 0 -0.28014 0 3.218409 0 0 -0.247574 0 3.511457 0 0 -0.262921 0 3.531114 0 0 -0.257568 -0.236605 0 3.497416 0
139
+ N N91 1 0.15272945 0.10549294 0.07173532 1 0 -0.28024 0 3.218453 0 0 -0.247659 0 3.511492 0 0 -0.263009 0 3.531147 0 0 -0.257594 -0.236693 0 3.497454 0
140
+ N N92 1 0.65022192 0.39403515 0.04312517 1 0 -0.28143 0 3.202068 0 0 -0.251274 0 3.499022 0 0 -0.266229 0 3.518418 0 0 -0.255009 -0.240735 0 3.485321 0
141
+ N N93 1 0.84977916 0.60596499 0.54312565 1 0 -0.28145 0 3.202062 0 0 -0.251323 0 3.499015 0 0 -0.266274 0 3.518409 0 0 -0.25501 -0.240786 0 3.485315 0
142
+ N N94 1 0.34977772 0.89403525 0.45687459 1 0 -0.281443 0 3.202044 0 0 -0.251303 0 3.499002 0 0 -0.266255 0 3.518398 0 0 -0.255015 -0.240763 0 3.485299 0
143
+ N N95 1 0.15022059 0.10596497 0.95687498 1 0 -0.281417 0 3.202077 0 0 -0.251275 0 3.499031 0 0 -0.266223 0 3.518423 0 0 -0.254999 -0.240738 0 3.485328 0
144
+ N N96 1 0.42961221 0.39383892 0.98199259 1 0 -0.07661 0 3.501121 0 0 0.016884 0 3.71924 0 0 0.000212 0 3.740862 0 0 -0.226595 0.027154 0 3.705457 0
145
+ N N97 1 0.07038824 0.60616130 0.48199213 1 0 -0.076629 0 3.501132 0 0 0.016845 0 3.719253 0 0 0.000176 0 3.740877 0 0 -0.226621 0.027114 0 3.705472 0
146
+ N N98 1 0.57038858 0.89383896 0.51800724 1 0 -0.07664 0 3.501166 0 0 0.016846 0 3.719286 0 0 0.000176 0 3.74091 0 0 -0.226628 0.027107 0 3.705504 0
147
+ N N99 1 0.92961142 0.10616118 0.01800759 1 0 -0.076674 0 3.501175 0 0 0.016803 0 3.71932 0 0 0.000133 0 3.740943 0 0 -0.226635 0.027065 0 3.705536 0
148
+ O O100 1 0.42391701 0.12025366 0.01467156 1 0 -0.892536 0 1.794059 0 0 -0.903642 0 2.114946 0 0 -0.94786 0 2.112635 0 0 -0.589982 -0.868763 0 2.113051 0
149
+ O O101 1 0.07608335 0.87974650 0.51467205 1 0 -0.892548 0 1.794061 0 0 -0.903657 0 2.114948 0 0 -0.947869 0 2.112631 0 0 -0.589999 -0.868778 0 2.11305 0
150
+ O O102 1 0.57608264 0.62025375 0.48532900 1 0 -0.892558 0 1.794049 0 0 -0.903673 0 2.114931 0 0 -0.947888 0 2.112617 0 0 -0.589989 -0.868778 0 2.11303 0
151
+ O O103 1 0.92391744 0.37974645 0.98532862 1 0 -0.892526 0 1.794069 0 0 -0.903636 0 2.114948 0 0 -0.947852 0 2.112637 0 0 -0.589974 -0.868739 0 2.113047 0
152
+ O O104 1 0.53792975 0.02271254 0.82131766 1 0 -0.704324 0 1.456641 0 0 -0.705559 0 1.703236 0 0 -0.733129 0 1.693481 0 0 -0.528878 -0.685702 0 1.710994 0
153
+ O O105 1 0.96207030 0.97728764 0.32131812 1 0 -0.704331 0 1.456663 0 0 -0.70556 0 1.70324 0 0 -0.733138 0 1.69349 0 0 -0.528882 -0.685716 0 1.711 0
154
+ O O106 1 0.46207000 0.52271260 0.67868213 1 0 -0.704359 0 1.456659 0 0 -0.705589 0 1.703245 0 0 -0.733161 0 1.693493 0 0 -0.528898 -0.685737 0 1.711006 0
155
+ O O107 1 0.03792933 0.47728758 0.17868248 1 0 -0.704328 0 1.456647 0 0 -0.705564 0 1.703224 0 0 -0.733135 0 1.693472 0 0 -0.52888 -0.685712 0 1.710985 0
156
+ O O108 1 0.35818190 0.20652996 0.80064669 1 0 -0.710486 0 1.46379 0 0 -0.718165 0 1.72041 0 0 -0.746468 0 1.711102 0 0 -0.53114 -0.697996 0 1.728075 0
157
+ O O109 1 0.14181852 0.79347024 0.30064626 1 0 -0.710518 0 1.463822 0 0 -0.718196 0 1.720447 0 0 -0.746502 0 1.711139 0 0 -0.53114 -0.698026 0 1.728109 0
158
+ O O110 1 0.64181891 0.70653001 0.69935396 1 0 -0.710525 0 1.46378 0 0 -0.718208 0 1.720398 0 0 -0.746512 0 1.711092 0 0 -0.531134 -0.69803 0 1.72806 0
159
+ O O111 1 0.85818220 0.29346930 0.19935181 1 0 -0.710541 0 1.463739 0 0 -0.718229 0 1.720363 0 0 -0.746531 0 1.711055 0 0 -0.531159 -0.698052 0 1.728025 0
160
+ O O112 1 0.24910042 0.98642662 0.77002555 1 0 -0.957398 0 1.912562 0 0 -0.960344 0 2.240331 0 0 -1.008157 0 2.240845 0 0 -0.607249 -0.924264 0 2.239183 0
161
+ O O113 1 0.25089999 0.01357357 0.27002671 1 0 -0.957391 0 1.912482 0 0 -0.960372 0 2.24032 0 0 -1.008158 0 2.240769 0 0 -0.607247 -0.924282 0 2.239152 0
162
+ O O114 1 0.75089930 0.48642654 0.72997345 1 0 -0.957394 0 1.912554 0 0 -0.96038 0 2.240403 0 0 -1.00816 0 2.240837 0 0 -0.607261 -0.924291 0 2.239235 0
163
+ O O115 1 0.74910074 0.51357277 0.22997383 1 0 -0.957416 0 1.912572 0 0 -0.960386 0 2.240381 0 0 -1.008177 0 2.240847 0 0 -0.607271 -0.924299 0 2.239213 0
164
+ O O116 1 0.53868826 0.05834650 0.22211832 1 0 -0.709129 0 1.469337 0 0 -0.710608 0 1.728319 0 0 -0.738973 0 1.720485 0 0 -0.5285 -0.690127 0 1.734702 0
165
+ O O117 1 0.96131178 0.94165366 0.72211802 1 0 -0.70912 0 1.469335 0 0 -0.710596 0 1.728301 0 0 -0.738958 0 1.720466 0 0 -0.528504 -0.690118 0 1.734688 0
166
+ O O118 1 0.46131247 0.55834572 0.27788223 1 0 -0.709114 0 1.469343 0 0 -0.710574 0 1.728303 0 0 -0.738938 0 1.720467 0 0 -0.528489 -0.690091 0 1.734686 0
167
+ O O119 1 0.03868795 0.44165362 0.77788182 1 0 -0.709125 0 1.469358 0 0 -0.710581 0 1.728314 0 0 -0.738947 0 1.72048 0 0 -0.528494 -0.690098 0 1.734699 0
168
+ O O120 1 0.34538681 0.23370264 0.21575119 1 0 -0.722957 0 1.451171 0 0 -0.729356 0 1.706125 0 0 -0.757609 0 1.696201 0 0 -0.538904 -0.709023 0 1.714123 0
169
+ O O121 1 0.15461359 0.76629755 0.71575084 1 0 -0.722953 0 1.451178 0 0 -0.729353 0 1.706141 0 0 -0.757607 0 1.696215 0 0 -0.538896 -0.709019 0 1.71414 0
170
+ O O122 1 0.65461391 0.73370185 0.28424938 1 0 -0.722934 0 1.451187 0 0 -0.72933 0 1.706151 0 0 -0.757585 0 1.696225 0 0 -0.538883 -0.708991 0 1.714145 0
171
+ O O123 1 0.84538614 0.26629747 0.78424898 1 0 -0.722938 0 1.451186 0 0 -0.729346 0 1.706163 0 0 -0.757606 0 1.696244 0 0 -0.538896 -0.709008 0 1.71416 0
qmof_database/relaxed_structures/qmof-1d7c595.cif ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C18NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.38935475
5
+ _cell_length_b 11.85223122
6
+ _cell_length_c 13.47896098
7
+ _cell_angle_alpha 93.79411975
8
+ _cell_angle_beta 108.31296693
9
+ _cell_angle_gamma 103.58897265
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C18NO4
12
+ _chemical_formula_sum 'Zn4 H44 C72 N4 O16'
13
+ _cell_volume 1513.86157287
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 0.33454706 0.48838246 0.29297498 1 0 1.099338 0 1.7372 0 0 0.913544 0 2.20453 0 0 0.964437 0 2.143606 0 0 0.702914 0.877764 0 2.246323 0
49
+ Zn Zn1 1 0.66545081 0.51161577 0.70702139 1 0 1.099396 0 1.737208 0 0 0.913617 0 2.204511 0 0 0.964512 0 2.143583 0 0 0.702941 0.877837 0 2.246301 0
50
+ Zn Zn2 1 0.56282472 0.50619984 0.14655958 1 0 1.095408 0 1.798122 0 0 0.916249 0 2.265372 0 0 0.965499 0 2.206602 0 0 0.698561 0.880893 0 2.306348 0
51
+ Zn Zn3 1 0.43717603 0.49380098 0.85344137 1 0 1.09535 0 1.798124 0 0 0.916207 0 2.265346 0 0 0.965457 0 2.206582 0 0 0.698549 0.880844 0 2.306335 0
52
+ H H4 1 0.81345024 0.59327836 0.07022477 1 0 0.089919 0 0.924183 0 0 0.101106 0 0.98141 0 0 0.103572 0 0.979971 0 0 0.12047 0.099325 0 0.982415 0
53
+ H H5 1 0.18654587 0.40672067 0.92978013 1 0 0.089939 0 0.924116 0 0 0.101117 0 0.981369 0 0 0.103583 0 0.979934 0 0 0.120476 0.099338 0 0.982372 0
54
+ H H6 1 0.06337934 0.71534323 0.16507356 1 0 0.124038 0 0.962966 0 0 0.133749 0 1.021512 0 0 0.137249 0 1.020073 0 0 0.109159 0.130779 0 1.023305 0
55
+ H H7 1 0.93661449 0.28465502 0.83492109 1 0 0.124082 0 0.962935 0 0 0.133856 0 1.021413 0 0 0.13736 0 1.01997 0 0 0.109184 0.130881 0 1.023216 0
56
+ H H8 1 0.12158202 0.82909385 0.34349760 1 0 0.092347 0 0.96056 0 0 0.103873 0 1.023176 0 0 0.105744 0 1.022841 0 0 0.105229 0.102321 0 1.023713 0
57
+ H H9 1 0.87842268 0.17090967 0.65649632 1 0 0.092392 0 0.960547 0 0 0.103925 0 1.023134 0 0 0.105773 0 1.02283 0 0 0.105218 0.102371 0 1.023669 0
58
+ H H10 1 0.68972969 0.68477528 0.32077477 1 0 0.093309 0 0.944529 0 0 0.101585 0 1.008932 0 0 0.104367 0 1.006266 0 0 0.122059 0.099555 0 1.010847 0
59
+ H H11 1 0.31028074 0.31522721 0.67923383 1 0 0.093313 0 0.944503 0 0 0.101568 0 1.008942 0 0 0.104348 0 1.006278 0 0 0.122065 0.099495 0 1.01091 0
60
+ H H12 1 0.05389957 0.87503017 0.49586498 1 0 0.089637 0 0.962359 0 0 0.101071 0 1.026175 0 0 0.103046 0 1.026688 0 0 0.098603 0.099527 0 1.026085 0
61
+ H H13 1 0.94610566 0.12497500 0.50414031 1 0 0.089613 0 0.962374 0 0 0.101064 0 1.026181 0 0 0.103039 0 1.026693 0 0 0.098616 0.099518 0 1.026092 0
62
+ H H14 1 0.73365795 0.79295252 0.45424822 1 0 0.102119 0 0.974004 0 0 0.113661 0 1.035357 0 0 0.116446 0 1.033618 0 0 0.103441 0.111501 0 1.036796 0
63
+ H H15 1 0.26634079 0.20704834 0.54574928 1 0 0.102088 0 0.974067 0 0 0.113631 0 1.035418 0 0 0.116413 0 1.033685 0 0 0.103457 0.111479 0 1.036854 0
64
+ H H16 1 0.64587060 0.85337214 0.57621637 1 0 0.09408 0 0.989839 0 0 0.101869 0 1.057379 0 0 0.103998 0 1.057577 0 0 0.098787 0.100211 0 1.057552 0
65
+ H H17 1 0.35412437 0.14662957 0.42378472 1 0 0.094049 0 0.989948 0 0 0.101836 0 1.057486 0 0 0.103965 0 1.057684 0 0 0.09877 0.100177 0 1.057657 0
66
+ H H18 1 0.67145529 0.93317789 0.75827688 1 0 0.086068 0 0.974571 0 0 0.096594 0 1.039304 0 0 0.097986 0 1.040745 0 0 0.093999 0.09586 0 1.037946 0
67
+ H H19 1 0.32854633 0.06682554 0.24172668 1 0 0.086093 0 0.974611 0 0 0.096631 0 1.03932 0 0 0.098023 0 1.04076 0 0 0.094026 0.095898 0 1.037962 0
68
+ H H20 1 0.12204352 0.01285028 0.84268501 1 0 0.075761 0 1.001037 0 0 0.088004 0 1.066198 0 0 0.089647 0 1.066706 0 0 0.091834 0.086817 0 1.065834 0
69
+ H H21 1 0.87795897 0.98714965 0.15731630 1 0 0.075789 0 1.00105 0 0 0.088047 0 1.066189 0 0 0.089674 0 1.066718 0 0 0.091848 0.086862 0 1.065821 0
70
+ H H22 1 0.09756156 0.93633853 0.66313297 1 0 0.086481 0 0.965594 0 0 0.09671 0 1.029376 0 0 0.098642 0 1.029571 0 0 0.097547 0.095732 0 1.028757 0
71
+ H H23 1 0.90243602 0.06366497 0.33686442 1 0 0.086548 0 0.965619 0 0 0.096766 0 1.02941 0 0 0.098698 0 1.029605 0 0 0.09758 0.095787 0 1.02879 0
72
+ H H24 1 0.81325552 0.01693365 0.93263292 1 0 0.060178 0 0.941462 0 0 0.074333 0 1.000881 0 0 0.075224 0 1.000371 0 0 0.097249 0.073569 0 1.001446 0
73
+ H H25 1 0.18674436 0.98306454 0.06736765 1 0 0.060148 0 0.941483 0 0 0.074306 0 1.00091 0 0 0.075194 0 1.000403 0 0 0.097259 0.073544 0 1.00147 0
74
+ H H26 1 0.12267853 0.12644713 0.96532629 1 0 0.07285 0 0.944927 0 0 0.083758 0 1.011536 0 0 0.08405 0 1.012337 0 0 0.101885 0.083471 0 1.010989 0
75
+ H H27 1 0.87731947 0.87355457 0.03467553 1 0 0.072789 0 0.944929 0 0 0.083695 0 1.011552 0 0 0.083986 0 1.012352 0 0 0.101867 0.083407 0 1.011005 0
76
+ H H28 1 0.80584851 0.17900446 0.98874692 1 0 0.093691 0 0.952402 0 0 0.104759 0 1.014954 0 0 0.106854 0 1.013802 0 0 0.105662 0.103132 0 1.015884 0
77
+ H H29 1 0.19414412 0.82099019 0.01125685 1 0 0.093784 0 0.952312 0 0 0.10483 0 1.014886 0 0 0.106932 0 1.01373 0 0 0.105699 0.103199 0 1.015821 0
78
+ H H30 1 0.80456657 0.35544040 0.09901414 1 0 0.111221 0 0.955077 0 0 0.119153 0 1.016079 0 0 0.121742 0 1.016222 0 0 0.10631 0.117239 0 1.016189 0
79
+ H H31 1 0.19542927 0.64455781 0.90098470 1 0 0.111263 0 0.95509 0 0 0.119203 0 1.016075 0 0 0.121792 0 1.016218 0 0 0.106342 0.117291 0 1.016184 0
80
+ H H32 1 0.03152460 0.47685012 0.23410053 1 0 0.087896 0 0.93352 0 0 0.097199 0 0.994201 0 0 0.099587 0 0.992446 0 0 0.122658 0.095496 0 0.99536 0
81
+ H H33 1 0.96847184 0.52314990 0.76589339 1 0 0.087881 0 0.933511 0 0 0.09719 0 0.994193 0 0 0.09958 0 0.992436 0 0 0.122679 0.095487 0 0.995351 0
82
+ H H34 1 0.25441741 0.26249837 0.14865063 1 0 0.099104 0 0.960641 0 0 0.108221 0 1.024575 0 0 0.110783 0 1.021971 0 0 0.11943 0.106355 0 1.026453 0
83
+ H H35 1 0.74557556 0.73749727 0.85134216 1 0 0.099145 0 0.960536 0 0 0.108259 0 1.02447 0 0 0.110819 0 1.021865 0 0 0.119462 0.106386 0 1.02637 0
84
+ H H36 1 0.64409328 0.10923698 0.57558691 1 0 0.091685 0 0.95809 0 0 0.102763 0 1.020788 0 0 0.105443 0 1.020055 0 0 0.102267 0.100809 0 1.021469 0
85
+ H H37 1 0.35590343 0.89075771 0.42441118 1 0 0.091733 0 0.958011 0 0 0.102786 0 1.02074 0 0 0.105462 0 1.020012 0 0 0.102282 0.100831 0 1.021423 0
86
+ H H38 1 0.63199655 0.95761769 0.43626719 1 0 0.098119 0 0.976447 0 0 0.105777 0 1.045998 0 0 0.108874 0 1.044241 0 0 0.102524 0.103555 0 1.047381 0
87
+ H H39 1 0.36800638 0.04238051 0.56373041 1 0 0.098143 0 0.97641 0 0 0.105772 0 1.046003 0 0 0.10887 0 1.044245 0 0 0.102515 0.103551 0 1.047385 0
88
+ H H40 1 0.59091609 0.20479541 0.21522315 1 0 0.103091 0 0.962702 0 0 0.111556 0 1.028272 0 0 0.114721 0 1.026642 0 0 0.102518 0.109212 0 1.02963 0
89
+ H H41 1 0.40909089 0.79520892 0.78477731 1 0 0.103096 0 0.962771 0 0 0.111579 0 1.028325 0 0 0.114738 0 1.026701 0 0 0.102505 0.109236 0 1.029681 0
90
+ H H42 1 0.45556944 0.84724669 0.29104850 1 0 0.108459 0 0.97499 0 0 0.116403 0 1.040624 0 0 0.119933 0 1.038961 0 0 0.104415 0.113853 0 1.041937 0
91
+ H H43 1 0.54442990 0.15276209 0.70894817 1 0 0.108384 0 0.975062 0 0 0.116395 0 1.040632 0 0 0.119927 0 1.038964 0 0 0.104431 0.113844 0 1.041945 0
92
+ H H44 1 0.64162826 0.91300259 0.99834048 1 0 0.094783 0 0.958486 0 0 0.103261 0 1.024157 0 0 0.107056 0 1.021181 0 0 0.101949 0.100519 0 1.026387 0
93
+ H H45 1 0.35837468 0.08699561 0.00165713 1 0 0.094686 0 0.958568 0 0 0.103182 0 1.024216 0 0 0.106976 0 1.021242 0 0 0.101937 0.100443 0 1.026449 0
94
+ H H46 1 0.69037149 0.08101622 0.13885396 1 0 0.09429 0 0.950001 0 0 0.105473 0 1.011211 0 0 0.108386 0 1.010351 0 0 0.102666 0.103462 0 1.011762 0
95
+ H H47 1 0.30963623 0.91898726 0.86114217 1 0 0.094243 0 0.950214 0 0 0.10542 0 1.011413 0 0 0.108335 0 1.010545 0 0 0.102603 0.10341 0 1.011959 0
96
+ C C48 1 0.84547102 0.64441218 0.14839360 1 0 0.114957 0 3.692294 0 0 0.082091 0 3.947454 0 0 0.088908 0 3.966097 0 0 0.041372 0.077414 0 3.9352 0
97
+ C C49 1 0.15452857 0.35558512 0.85160758 1 0 0.114887 0 3.692164 0 0 0.08202 0 3.947358 0 0 0.08883 0 3.966009 0 0 0.041346 0.077338 0 3.935111 0
98
+ C C50 1 0.98244932 0.71277237 0.20089230 1 0 -0.113883 0 3.730377 0 0 -0.126477 0 3.984217 0 0 -0.132683 0 4.004305 0 0 -0.081365 -0.122261 0 3.970725 0
99
+ C C51 1 0.01754840 0.28722231 0.79910751 1 0 -0.113893 0 3.730303 0 0 -0.126531 0 3.984093 0 0 -0.132736 0 4.004176 0 0 -0.081363 -0.122311 0 3.970596 0
100
+ C C52 1 0.01494729 0.77488121 0.30097382 1 0 -0.036788 0 3.663656 0 0 -0.061301 0 3.904047 0 0 -0.058197 0 3.922126 0 0 -0.058558 -0.062939 0 3.891672 0
101
+ C C53 1 0.98505563 0.22511697 0.69902674 1 0 -0.036969 0 3.66377 0 0 -0.061425 0 3.904196 0 0 -0.05831 0 3.922284 0 0 -0.058592 -0.063059 0 3.891817 0
102
+ C C54 1 0.91087878 0.76894222 0.34801695 1 0 0.051991 0 3.807515 0 0 0.077067 0 4.032435 0 0 0.074096 0 4.056743 0 0 0.000335 0.078727 0 4.016007 0
103
+ C C55 1 0.08912963 0.23106030 0.65198819 1 0 0.05219 0 3.807324 0 0 0.077122 0 4.032408 0 0 0.074148 0 4.05672 0 0 0.000374 0.078781 0 4.015971 0
104
+ C C56 1 0.77596623 0.69713306 0.28924165 1 0 0.095394 0 3.631124 0 0 0.060691 0 3.868782 0 0 0.067171 0 3.886929 0 0 0.054651 0.056317 0 3.856921 0
105
+ C C57 1 0.22404145 0.30286417 0.71076519 1 0 0.095248 0 3.630952 0 0 0.060564 0 3.868723 0 0 0.067069 0 3.886824 0 0 0.054579 0.056222 0 3.856874 0
106
+ C C58 1 0.94273026 0.83123923 0.45334729 1 0 -0.113108 0 3.74965 0 0 -0.133016 0 3.996755 0 0 -0.13637 0 4.020644 0 0 -0.091669 -0.130587 0 3.980637 0
107
+ C C59 1 0.05727484 0.16876245 0.54665477 1 0 -0.113082 0 3.749491 0 0 -0.132941 0 3.996608 0 0 -0.136299 0 4.020506 0 0 -0.091663 -0.130508 0 3.980489 0
108
+ C C60 1 0.84463875 0.83531062 0.49892346 1 0 -0.099968 0 3.733474 0 0 -0.119185 0 3.979028 0 0 -0.121798 0 4.00092 0 0 -0.082388 -0.117342 0 3.964251 0
109
+ C C61 1 0.15536173 0.16468934 0.50107514 1 0 -0.099965 0 3.733646 0 0 -0.119181 0 3.979214 0 0 -0.121795 0 4.001108 0 0 -0.082395 -0.117346 0 3.964442 0
110
+ C C62 1 0.86873054 0.88891793 0.60559171 1 0 0.080722 0 3.822416 0 0 0.100672 0 4.049669 0 0 0.100783 0 4.074176 0 0 -0.01425 0.100532 0 4.033168 0
111
+ C C63 1 0.13126748 0.11108995 0.39440755 1 0 0.080768 0 3.822577 0 0 0.100688 0 4.04985 0 0 0.100799 0 4.074357 0 0 -0.014258 0.100546 0 4.033351 0
112
+ C C64 1 0.75035770 0.89080258 0.63472761 1 0 -0.100236 0 3.714589 0 0 -0.119201 0 3.961207 0 0 -0.122177 0 3.983866 0 0 -0.08783 -0.117101 0 3.946015 0
113
+ C C65 1 0.24963756 0.10920003 0.36527138 1 0 -0.100161 0 3.714738 0 0 -0.119106 0 3.961344 0 0 -0.122082 0 3.984004 0 0 -0.087807 -0.117007 0 3.946157 0
114
+ C C66 1 0.76503828 0.93528238 0.73708056 1 0 -0.126258 0 3.769142 0 0 -0.145601 0 4.020411 0 0 -0.149399 0 4.044285 0 0 -0.097305 -0.142927 0 4.003719 0
115
+ C C67 1 0.23496537 0.06472107 0.26292052 1 0 -0.126296 0 3.769227 0 0 -0.145671 0 4.020468 0 0 -0.149469 0 4.044343 0 0 -0.097333 -0.142997 0 4.003776 0
116
+ C C68 1 0.89851022 0.97788061 0.81431825 1 0 0.062758 0 3.776168 0 0 0.078011 0 4.013729 0 0 0.07775 0 4.039239 0 0 -0.016732 0.078245 0 3.996263 0
117
+ C C69 1 0.10148982 0.02212111 0.18568035 1 0 0.062715 0 3.77622 0 0 0.078034 0 4.013695 0 0 0.077771 0 4.039204 0 0 -0.016707 0.078266 0 3.996232 0
118
+ C C70 1 0.01674082 0.97892330 0.78457702 1 0 -0.125327 0 3.787007 0 0 -0.146106 0 4.036667 0 0 -0.149955 0 4.061209 0 0 -0.099104 -0.143334 0 4.020019 0
119
+ C C71 1 0.98325995 0.02108370 0.21542210 1 0 -0.125359 0 3.787164 0 0 -0.146165 0 4.036787 0 0 -0.150003 0 4.061336 0 0 -0.099127 -0.14339 0 4.020136 0
120
+ C C72 1 0.00316997 0.93570796 0.68260802 1 0 -0.094757 0 3.727045 0 0 -0.110021 0 3.967394 0 0 -0.112029 0 3.989097 0 0 -0.085241 -0.108793 0 3.952523 0
121
+ C C73 1 0.99682704 0.06429994 0.31738951 1 0 -0.094884 0 3.727151 0 0 -0.11014 0 3.96752 0 0 -0.112146 0 3.989218 0 0 -0.085288 -0.108909 0 3.952646 0
122
+ C C74 1 0.91219812 0.00326639 0.92789814 1 0 -0.057054 0 3.558263 0 0 -0.070395 0 3.794286 0 0 -0.071084 0 3.808928 0 0 -0.076692 -0.069892 0 3.78417 0
123
+ C C75 1 0.08779916 0.99673006 0.07210020 1 0 -0.056941 0 3.55833 0 0 -0.070308 0 3.794351 0 0 -0.070997 0 3.808994 0 0 -0.076735 -0.069807 0 3.784236 0
124
+ C C76 1 0.04493290 0.09551119 0.00385952 1 0 -0.059952 0 3.541611 0 0 -0.072333 0 3.772097 0 0 -0.072826 0 3.78777 0 0 -0.07324 -0.071695 0 3.76117 0
125
+ C C77 1 0.95506379 0.90448349 0.99614079 1 0 -0.059821 0 3.541491 0 0 -0.072135 0 3.77183 0 0 -0.072618 0 3.787493 0 0 -0.0732 -0.071493 0 3.760902 0
126
+ C C78 1 0.03009526 0.20208063 0.06212077 1 0 0.031322 0 3.713517 0 0 0.05121 0 3.953231 0 0 0.046423 0 3.978509 0 0 0.000168 0.054099 0 3.936032 0
127
+ C C79 1 0.96989578 0.79791229 0.93788102 1 0 0.031184 0 3.713802 0 0 0.051076 0 3.953511 0 0 0.046293 0 3.978787 0 0 0.00016 0.053964 0 3.936312 0
128
+ C C80 1 0.90370452 0.23149988 0.04826276 1 0 -0.044407 0 3.6922 0 0 -0.073666 0 3.944886 0 0 -0.070809 0 3.964118 0 0 -0.063682 -0.075127 0 3.931694 0
129
+ C C81 1 0.09628769 0.76849659 0.95173583 1 0 -0.044417 0 3.69226 0 0 -0.073648 0 3.94492 0 0 -0.070799 0 3.96416 0 0 -0.063692 -0.075107 0 3.931729 0
130
+ C C82 1 0.90205617 0.33060077 0.10968134 1 0 -0.107928 0 3.730733 0 0 -0.116992 0 3.980526 0 0 -0.124606 0 4.003321 0 0 -0.080837 -0.112187 0 3.965234 0
131
+ C C83 1 0.09793691 0.66939216 0.89031872 1 0 -0.108132 0 3.730733 0 0 -0.117217 0 3.980549 0 0 -0.12483 0 4.003342 0 0 -0.080926 -0.112411 0 3.965258 0
132
+ C C84 1 0.02697417 0.39900782 0.18392164 1 0 0.126514 0 3.694476 0 0 0.093099 0 3.941074 0 0 0.100362 0 3.959489 0 0 0.049284 0.088405 0 3.928444 0
133
+ C C85 1 0.97302253 0.60098686 0.81607793 1 0 0.126729 0 3.694291 0 0 0.093312 0 3.940897 0 0 0.100578 0 3.959308 0 0 0.049294 0.088622 0 3.928263 0
134
+ C C86 1 0.15186012 0.27788416 0.13726793 1 0 0.095744 0 3.634762 0 0 0.057851 0 3.880276 0 0 0.064842 0 3.898637 0 0 0.055239 0.052897 0 3.868708 0
135
+ C C87 1 0.84813455 0.72211054 0.86273114 1 0 0.095794 0 3.63484 0 0 0.057888 0 3.880358 0 0 0.06487 0 3.898745 0 0 0.055195 0.05293 0 3.868788 0
136
+ C C88 1 0.62182368 0.24268464 0.47497339 1 0 -0.038022 0 3.68548 0 0 -0.025906 0 3.9188 0 0 -0.028362 0 3.936718 0 0 -0.001198 -0.024831 0 3.907237 0
137
+ C C89 1 0.37817563 0.75731179 0.52502618 1 0 -0.038082 0 3.685618 0 0 -0.025951 0 3.918926 0 0 -0.028402 0 3.936836 0 0 -0.001259 -0.024876 0 3.907366 0
138
+ C C90 1 0.63482106 0.13105404 0.49675733 1 0 -0.088593 0 3.760861 0 0 -0.1108 0 4.01597 0 0 -0.112786 0 4.035878 0 0 -0.086393 -0.109311 0 4.002949 0
139
+ C C91 1 0.36517666 0.86894066 0.50324026 1 0 -0.088622 0 3.760888 0 0 -0.11081 0 4.015986 0 0 -0.112796 0 4.035894 0 0 -0.086381 -0.109322 0 4.002967 0
140
+ C C92 1 0.62768328 0.04520804 0.41825848 1 0 -0.103597 0 3.72825 0 0 -0.127116 0 3.984082 0 0 -0.127849 0 4.003164 0 0 -0.087167 -0.126627 0 3.971167 0
141
+ C C93 1 0.37231329 0.95478931 0.58173826 1 0 -0.103548 0 3.728198 0 0 -0.127033 0 3.984028 0 0 -0.127766 0 4.003108 0 0 -0.087111 -0.126543 0 3.971111 0
142
+ C C94 1 0.61033274 0.06947984 0.31494217 1 0 0.036787 0 3.81234 0 0 0.052545 0 4.048841 0 0 0.051913 0 4.071004 0 0 -0.011772 0.053115 0 4.03275 0
143
+ C C95 1 0.38966803 0.93052101 0.68505507 1 0 0.036777 0 3.812097 0 0 0.052494 0 4.04869 0 0 0.051862 0 4.070853 0 0 -0.011743 0.053063 0 4.032601 0
144
+ C C96 1 0.60802110 0.18348953 0.29493707 1 0 -0.115289 0 3.70372 0 0 -0.144964 0 3.948465 0 0 -0.145298 0 3.966546 0 0 -0.08263 -0.144764 0 3.936215 0
145
+ C C97 1 0.39198573 0.81651126 0.70506536 1 0 -0.115289 0 3.703635 0 0 -0.144989 0 3.948401 0 0 -0.145319 0 3.966486 0 0 -0.082644 -0.144788 0 3.936151 0
146
+ C C98 1 0.60983535 0.26867189 0.37267391 1 0 -0.056584 0 3.705291 0 0 -0.041789 0 3.937589 0 0 -0.047118 0 3.957035 0 0 -0.005682 -0.038444 0 3.924976 0
147
+ C C99 1 0.39016642 0.73132893 0.62732729 1 0 -0.056609 0 3.705246 0 0 -0.041791 0 3.937544 0 0 -0.047123 0 3.95699 0 0 -0.00568 -0.038447 0 3.924933 0
148
+ C C100 1 0.58109980 0.97481562 0.22773050 1 0 0.068568 0 3.782512 0 0 0.080887 0 4.017531 0 0 0.082981 0 4.039529 0 0 -0.002589 0.079751 0 4.002195 0
149
+ C C101 1 0.41890083 0.02518788 0.77226614 1 0 0.068783 0 3.782208 0 0 0.081105 0 4.017259 0 0 0.0832 0 4.03926 0 0 -0.002482 0.079968 0 4.001926 0
150
+ C C102 1 0.49752280 0.86302096 0.22724484 1 0 -0.121653 0 3.681097 0 0 -0.150427 0 3.927532 0 0 -0.153392 0 3.9464 0 0 -0.082433 -0.148501 0 3.914891 0
151
+ C C103 1 0.50248014 0.13698340 0.77275316 1 0 -0.121567 0 3.681048 0 0 -0.150416 0 3.927457 0 0 -0.153384 0 3.946327 0 0 -0.082479 -0.148487 0 3.914812 0
152
+ C C104 1 0.46741804 0.76895311 0.14761264 1 0 -0.048674 0 3.705815 0 0 -0.034983 0 3.941711 0 0 -0.037393 0 3.961244 0 0 -0.005771 -0.033441 0 3.928683 0
153
+ C C105 1 0.53258316 0.23105213 0.85238574 1 0 -0.048829 0 3.705997 0 0 -0.035078 0 3.941812 0 0 -0.037491 0 3.961348 0 0 -0.005762 -0.033536 0 3.928783 0
154
+ C C106 1 0.52483077 0.78719340 0.06630069 1 0 -0.093089 0 3.761805 0 0 -0.081811 0 4.000424 0 0 -0.089321 0 4.023261 0 0 -0.023958 -0.07689 0 3.985014 0
155
+ C C107 1 0.47517217 0.21281096 0.93369731 1 0 -0.093111 0 3.761935 0 0 -0.08183 0 4.000521 0 0 -0.08934 0 4.023357 0 0 -0.023928 -0.076906 0 3.985113 0
156
+ C C108 1 0.60195815 0.90081939 0.06380612 1 0 -0.065337 0 3.761174 0 0 -0.08973 0 4.017108 0 0 -0.088927 0 4.035779 0 0 -0.086406 -0.090248 0 4.004465 0
157
+ C C109 1 0.39804320 0.09918324 0.93618915 1 0 -0.065189 0 3.76128 0 0 -0.089588 0 4.017184 0 0 -0.088784 0 4.035856 0 0 -0.086396 -0.090116 0 4.004549 0
158
+ C C110 1 0.62875227 0.99389194 0.14196244 1 0 -0.109651 0 3.742837 0 0 -0.129005 0 3.993694 0 0 -0.131783 0 4.012633 0 0 -0.087923 -0.127194 0 3.980745 0
159
+ C C111 1 0.37125011 0.00611068 0.85803308 1 0 -0.109802 0 3.743292 0 0 -0.129151 0 3.994141 0 0 -0.131931 0 4.013085 0 0 -0.08797 -0.12734 0 3.981194 0
160
+ C C112 1 0.56966616 0.37502545 0.33282516 1 0 0.703509 0 3.852481 0 0 0.648877 0 4.145565 0 0 0.685324 0 4.135311 0 0 0.230075 0.623991 0 4.151954 0
161
+ C C113 1 0.43033127 0.62497452 0.66717418 1 0 0.703405 0 3.85264 0 0 0.648739 0 4.145756 0 0 0.685187 0 4.135506 0 0 0.230017 0.623855 0 4.152143 0
162
+ C C114 1 0.60840644 0.32376907 0.55998757 1 0 0.65574 0 3.916831 0 0 0.603478 0 4.218306 0 0 0.638099 0 4.20979 0 0 0.205522 0.579925 0 4.223257 0
163
+ C C115 1 0.39159474 0.67622381 0.44001445 1 0 0.65587 0 3.916934 0 0 0.603595 0 4.218432 0 0 0.638213 0 4.209918 0 0 0.205564 0.580039 0 4.223386 0
164
+ C C116 1 0.37037749 0.65802782 0.15986190 1 0 0.681388 0 3.843739 0 0 0.628583 0 4.139686 0 0 0.662957 0 4.12988 0 0 0.222656 0.604769 0 4.145938 0
165
+ C C117 1 0.62962602 0.34197826 0.84014080 1 0 0.681651 0 3.843442 0 0 0.628838 0 4.139372 0 0 0.663211 0 4.129559 0 0 0.222748 0.605028 0 4.145625 0
166
+ C C118 1 0.51337195 0.69137246 0.98433478 1 0 0.6201 0 3.949363 0 0 0.571893 0 4.242608 0 0 0.605604 0 4.235541 0 0 0.192539 0.548978 0 4.246648 0
167
+ C C119 1 0.48662809 0.30862925 0.01566457 1 0 0.619998 0 3.949404 0 0 0.57176 0 4.242685 0 0 0.605473 0 4.235616 0 0 0.19244 0.548839 0 4.246734 0
168
+ N N120 1 0.74483296 0.63713064 0.19306534 1 0 -0.34962 0 3.372049 0 0 -0.266792 0 3.652727 0 0 -0.287828 0 3.670509 0 0 -0.341856 -0.252222 0 3.640398 0
169
+ N N121 1 0.25517052 0.36286924 0.80694066 1 0 -0.349477 0 3.371863 0 0 -0.266627 0 3.652503 0 0 -0.287668 0 3.670297 0 0 -0.341801 -0.252054 0 3.640153 0
170
+ N N122 1 0.15066954 0.37332339 0.19640902 1 0 -0.334456 0 3.315636 0 0 -0.248613 0 3.597035 0 0 -0.268926 0 3.611106 0 0 -0.325865 -0.23482 0 3.587158 0
171
+ N N123 1 0.84933093 0.62667657 0.80359032 1 0 -0.334584 0 3.31572 0 0 -0.248741 0 3.597122 0 0 -0.269053 0 3.611191 0 0 -0.325862 -0.234944 0 3.587238 0
172
+ O O124 1 0.62963850 0.42403221 0.27222420 1 0 -0.641289 0 2.075132 0 0 -0.573979 0 2.336087 0 0 -0.60156 0 2.320361 0 0 -0.319209 -0.554708 0 2.346428 0
173
+ O O125 1 0.37035865 0.57596689 0.72777353 1 0 -0.641227 0 2.075155 0 0 -0.573902 0 2.336114 0 0 -0.601486 0 2.320394 0 0 -0.319187 -0.55463 0 2.346451 0
174
+ O O126 1 0.46996646 0.40010842 0.35801424 1 0 -0.626113 0 2.048898 0 0 -0.54879 0 2.315015 0 0 -0.577679 0 2.297653 0 0 -0.308477 -0.528808 0 2.326497 0
175
+ O O127 1 0.53002924 0.59988628 0.64198434 1 0 -0.626104 0 2.049006 0 0 -0.548769 0 2.315136 0 0 -0.577656 0 2.297772 0 0 -0.308466 -0.528785 0 2.326617 0
176
+ O O128 1 0.70394169 0.42299506 0.59577879 1 0 -0.639505 0 1.975368 0 0 -0.567936 0 2.230623 0 0 -0.597416 0 2.214366 0 0 -0.332399 -0.547116 0 2.24093 0
177
+ O O129 1 0.29605586 0.57699606 0.40422521 1 0 -0.639539 0 1.975238 0 0 -0.56797 0 2.230514 0 0 -0.59745 0 2.21426 0 0 -0.332382 -0.547149 0 2.240823 0
178
+ O O130 1 0.50891305 0.28818747 0.59361516 1 0 -0.612734 0 1.931259 0 0 -0.563344 0 2.158963 0 0 -0.588346 0 2.150251 0 0 -0.311123 -0.545202 0 2.164146 0
179
+ O O131 1 0.49109000 0.71180188 0.40638857 1 0 -0.612781 0 1.931415 0 0 -0.563408 0 2.159159 0 0 -0.588407 0 2.150445 0 0 -0.311164 -0.545264 0 2.164344 0
180
+ O O132 1 0.25086666 0.65964644 0.15685213 1 0 -0.559917 0 1.914487 0 0 -0.517824 0 2.132599 0 0 -0.540506 0 2.125605 0 0 -0.287787 -0.501572 0 2.13723 0
181
+ O O133 1 0.74913810 0.34036042 0.84315983 1 0 -0.560001 0 1.914343 0 0 -0.517945 0 2.132492 0 0 -0.540626 0 2.125494 0 0 -0.287861 -0.501695 0 2.137125 0
182
+ O O134 1 0.42106134 0.56785633 0.18778877 1 0 -0.714287 0 2.213149 0 0 -0.623111 0 2.531083 0 0 -0.655344 0 2.506078 0 0 -0.331077 -0.599711 0 2.547487 0
183
+ O O135 1 0.57894780 0.43215147 0.81221615 1 0 -0.71441 0 2.213085 0 0 -0.623261 0 2.531042 0 0 -0.655496 0 2.50604 0 0 -0.331132 -0.59986 0 2.547443 0
184
+ O O136 1 0.42598112 0.58953470 0.97741351 1 0 -0.67115 0 2.062295 0 0 -0.593194 0 2.333184 0 0 -0.622327 0 2.316769 0 0 -0.324135 -0.572398 0 2.343463 0
185
+ O O137 1 0.57401920 0.41046788 0.02258819 1 0 -0.6711 0 2.062347 0 0 -0.593108 0 2.333213 0 0 -0.622239 0 2.316791 0 0 -0.324068 -0.572308 0 2.34349 0
186
+ O O138 1 0.58741834 0.70835495 0.92633381 1 0 -0.600158 0 1.946989 0 0 -0.553261 0 2.181473 0 0 -0.576438 0 2.172455 0 0 -0.309218 -0.537168 0 2.187091 0
187
+ O O139 1 0.41258010 0.29164501 0.07366504 1 0 -0.600137 0 1.947017 0 0 -0.553238 0 2.181513 0 0 -0.576422 0 2.172505 0 0 -0.309204 -0.537144 0 2.18713 0
qmof_database/relaxed_structures/qmof-204bfd2.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8(C4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.44629356
5
+ _cell_length_b 6.83090612
6
+ _cell_length_c 10.20535863
7
+ _cell_angle_alpha 94.45791685
8
+ _cell_angle_beta 90.00012229
9
+ _cell_angle_gamma 89.99899331
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8(C4O3)2
12
+ _chemical_formula_sum 'Cu2 H16 C16 O12'
13
+ _cell_volume 448.02350648
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 0.24352974 0.19501457 0.48023496 1 1.042408 0.741093 1.620016 0.539 1.056283 0.833893 1.979463 0.667 1.138229 0.90234 1.92165 0.751 0.715633 0.984505 0.780152 2.051592 0.609
45
+ Cu Cu1 1 0.74352474 0.80497555 0.51977553 1 1.056751 -0.741299 1.597817 -0.539 1.056365 -0.833952 1.980487 -0.667 1.138233 -0.90236 1.922637 -0.751 0.715808 0.984508 -0.780215 2.052718 -0.609
46
+ H H2 1 0.78369802 0.91765767 0.13024978 1 0.09751 -4.7e-05 0.953385 0.0 0.106986 -3.1e-05 1.015508 0.0 0.109893 -8e-06 1.014228 0.0 0.103243 0.104768 -0.000109 1.016743 0.0
47
+ H H3 1 0.28370185 0.08232294 0.86976417 1 0.097567 4.9e-05 0.953428 0.0 0.107046 3.1e-05 1.015488 0.0 0.109954 8e-06 1.014207 0.0 0.103248 0.104828 0.000109 1.01672 0.0
48
+ H H4 1 0.74961982 0.02113850 0.90150648 1 0.107084 -7.5e-05 0.956095 0.0 0.117465 -0.000207 1.013229 0.0 0.120633 -0.000121 1.012272 0.0 0.102391 0.114602 -0.000303 1.014856 0.0
49
+ H H5 1 0.24963547 0.97884124 0.09850248 1 0.106922 7e-05 0.956111 0.0 0.117332 0.000207 1.013226 0.0 0.120503 0.000121 1.012266 0.0 0.102338 0.114473 0.000303 1.014844 0.0
50
+ H H6 1 0.63861952 0.36227527 0.86723147 1 0.096956 -0.00031 0.946802 0.0 0.10791 -0.000389 1.004183 0.0 0.111303 -0.000269 1.001908 0.0 0.102935 0.10522 -0.000542 1.006267 0.0
51
+ H H7 1 0.13862447 0.63773727 0.13275364 1 0.096965 0.000313 0.947029 0.0 0.107945 0.000389 1.004332 0.0 0.111342 0.000269 1.00205 0.0 0.102961 0.105255 0.000542 1.006408 0.0
52
+ H H8 1 0.56962894 0.59999740 0.05854209 1 0.098117 2.6e-05 0.956314 0.0 0.109434 -7e-05 1.015796 0.0 0.1116 -4.2e-05 1.01638 0.0 0.104052 0.107816 -0.000165 1.015605 0.0
53
+ H H9 1 0.06963653 0.40004125 0.94144728 1 0.098046 -2.8e-05 0.956291 0.0 0.109395 7e-05 1.015737 0.0 0.111563 4.2e-05 1.016316 0.0 0.104031 0.10777 0.000166 1.015551 0.0
54
+ H H10 1 0.28833057 0.86077430 0.35447027 1 0.438835 -0.00031 0.844219 -0.001 0.410626 0.000353 0.911225 0.0 0.421831 0.000224 0.894955 0.0 0.304605 0.40259 0.000451 0.922806 0.0
55
+ H H11 1 0.78830717 0.13919313 0.64551652 1 0.438977 0.000309 0.844214 0.001 0.410809 -0.000354 0.910935 0.0 0.422009 -0.000225 0.894668 0.0 0.304719 0.402779 -0.000452 0.922509 0.0
56
+ H H12 1 0.06365173 0.95553635 0.33807239 1 0.428407 -0.00055 0.86514 -0.001 0.400393 -2.3e-05 0.932016 0.0 0.412782 -0.000107 0.913979 -0.001 0.299179 0.391673 2.4e-05 0.944649 0.0
57
+ H H13 1 0.56367045 0.04446710 0.66193271 1 0.428338 0.00055 0.865901 0.001 0.400409 2.2e-05 0.932091 0.0 0.412804 0.000106 0.914048 0.001 0.299128 0.391689 -2.5e-05 0.944718 0.0
58
+ H H14 1 0.00527555 0.45316480 0.37481776 1 0.430952 -0.000131 0.861407 0.0 0.404783 0.000344 0.921758 0.001 0.417153 0.000318 0.904164 0.001 0.296966 0.395876 0.000343 0.934328 0.001
59
+ H H15 1 0.50529427 0.54682941 0.62517207 1 0.431127 0.000129 0.861743 0.0 0.40497 -0.000345 0.921589 -0.001 0.41734 -0.00032 0.903994 -0.001 0.29707 0.396069 -0.000344 0.934152 -0.001
60
+ H H16 1 0.24474309 0.47922282 0.34041134 1 0.421729 -0.000362 0.884735 -0.001 0.393992 0.000153 0.94473 0.0 0.405689 1.8e-05 0.928122 0.0 0.291948 0.385636 0.000284 0.956482 0.0
61
+ H H17 1 0.74470346 0.52079378 0.65958196 1 0.421594 0.000362 0.885013 0.001 0.393928 -0.000152 0.944779 0.0 0.405623 -1.8e-05 0.928176 0.0 0.291948 0.385579 -0.000285 0.956522 0.0
62
+ C C18 1 0.63818676 0.39342282 0.20178581 1 -0.057571 -0.009007 3.718301 -0.01 -0.042088 -0.004815 3.945697 -0.006 -0.046756 -0.002886 3.967353 -0.004 -0.007205 -0.039222 -0.006454 3.931812 -0.007
63
+ C C19 1 0.13818230 0.60658523 0.79822257 1 -0.057409 0.008963 3.718815 0.01 -0.041984 0.004813 3.946106 0.006 -0.046664 0.002882 3.967774 0.004 -0.00732 -0.039129 0.00645 3.932244 0.007
64
+ C C20 1 0.69761962 0.19951564 0.22180725 1 -0.06937 -0.014144 3.724823 -0.015 -0.057045 -0.00624 3.951342 -0.007 -0.066516 -0.004003 3.975194 -0.005 -0.014672 -0.050823 -0.008168 3.93592 -0.009
65
+ C C21 1 0.19762706 0.80045317 0.77821673 1 -0.069064 0.014197 3.724908 0.015 -0.056758 0.006241 3.951402 0.007 -0.066219 0.004008 3.97525 0.005 -0.014572 -0.050542 0.008172 3.935994 0.009
66
+ C C22 1 0.73845495 0.06720145 0.11336697 1 -0.058337 0.001711 3.720332 0.002 -0.080565 -6.7e-05 3.968558 0.0 -0.079751 0.00021 3.98917 0.0 -0.079954 -0.081139 -0.000241 3.955006 0.0
67
+ C C23 1 0.23843244 0.93278586 0.88663161 1 -0.058678 -0.001761 3.7213 -0.002 -0.080878 6.8e-05 3.969477 0.0 -0.080069 -0.000213 3.990092 0.0 -0.080094 -0.081449 0.000241 3.955926 0.0
68
+ C C24 1 0.71816839 0.12466800 0.98585200 1 -0.069282 -0.006903 3.747854 -0.006 -0.087159 -0.001918 4.004913 -0.002 -0.090755 -0.001213 4.026299 -0.001 -0.086761 -0.08441 -0.002719 3.990608 -0.002
69
+ C C25 1 0.21813754 0.87534905 0.01414031 1 -0.069073 0.006963 3.748171 0.006 -0.08697 0.001918 4.005169 0.002 -0.090568 0.001216 4.026562 0.001 -0.086701 -0.084227 0.00272 3.990859 0.002
70
+ C C26 1 0.65495820 0.31579551 0.96646510 1 -0.049415 0.000226 3.741648 0.0 -0.064957 -0.000634 3.998928 -0.001 -0.06482 -0.000169 4.017951 0.0 -0.08243 -0.064751 -0.001002 3.98587 -0.001
71
+ C C27 1 0.15494487 0.68422256 0.03353699 1 -0.049317 -0.000276 3.74206 0.0 -0.064839 0.000635 3.999299 0.001 -0.064707 0.000166 4.018328 0.0 -0.082429 -0.064623 0.001002 3.986228 0.001
72
+ C C28 1 0.61612992 0.45016981 0.07393578 1 -0.083343 -0.00479 3.733774 -0.004 -0.106795 -0.001882 3.982028 -0.002 -0.109764 -0.001231 4.004327 -0.001 -0.083922 -0.104869 -0.002617 3.967166 -0.003
73
+ C C29 1 0.11615179 0.54987536 0.92606575 1 -0.083517 0.004834 3.734385 0.005 -0.107009 0.001881 3.982645 0.002 -0.10998 0.001232 4.004954 0.001 -0.083922 -0.105069 0.002616 3.967781 0.003
74
+ C C30 1 0.61070311 0.54675123 0.31391475 1 0.68007 0.0044 3.856653 0.007 0.626231 0.00043 4.164886 0.003 0.664379 0.0009 4.154088 0.003 0.224893 0.600347 -1.1e-05 4.169758 0.003
75
+ C C31 1 0.11070104 0.45326461 0.68609892 1 0.679906 -0.004403 3.854469 -0.007 0.62614 -0.000435 4.163913 -0.003 0.664294 -0.000902 4.153119 -0.003 0.225042 0.600257 7e-06 4.168798 -0.003
76
+ C C32 1 0.69506553 0.13232745 0.35746733 1 0.661765 0.000671 3.876031 0.004 0.618978 -0.002091 4.17692 0.0 0.658477 -0.001265 4.165244 0.0 0.212429 0.591891 -0.002772 4.181373 0.0
77
+ C C33 1 0.19505883 0.86763417 0.64252785 1 0.662029 -0.000679 3.875178 -0.004 0.619249 0.002088 4.176288 0.0 0.658757 0.00126 4.164603 0.0 0.212649 0.592147 0.002769 4.180754 0.0
78
+ O O34 1 0.77501897 0.58956008 0.38207589 1 -0.601104 -0.093551 2.126123 -0.125 -0.563424 -0.056768 2.39598 -0.083 -0.607214 -0.043279 2.387835 -0.067 -0.306062 -0.531176 -0.06462 2.401977 -0.091
79
+ O O35 1 0.27507483 0.41049560 0.61793326 1 -0.598353 0.09361 2.125908 0.125 -0.563476 0.056798 2.394777 0.083 -0.607285 0.043295 2.386648 0.067 -0.306136 -0.531245 0.064649 2.400778 0.091
80
+ O O36 1 0.43965831 0.63480904 0.33215309 1 -0.635124 0.001105 2.01339 0.0 -0.587802 0.000749 2.25201 0.0 -0.613177 0.001081 2.23733 0.001 -0.303164 -0.568425 0.000748 2.260108 0.0
81
+ O O37 1 0.93964327 0.36519691 0.66784479 1 -0.634318 -0.001099 2.011905 0.0 -0.587786 -0.000749 2.251369 0.0 -0.613159 -0.001083 2.236681 -0.001 -0.303176 -0.568412 -0.000749 2.25947 0.0
82
+ O O38 1 0.58605028 0.22276951 0.44391593 1 -0.63345 -0.002558 2.076365 -0.003 -0.604507 -0.00126 2.344167 -0.001 -0.631319 -0.000477 2.329912 0.0 -0.320091 -0.582155 -0.001908 2.353157 -0.002
83
+ O O39 1 0.08602785 0.77721011 0.55607616 1 -0.635645 0.002577 2.074925 0.003 -0.604563 0.001259 2.344364 0.001 -0.63137 0.000473 2.330095 0.0 -0.320075 -0.582196 0.001907 2.353362 0.002
84
+ O O40 1 0.80471621 0.97698665 0.37654816 1 -0.660299 -0.082638 2.140837 -0.11 -0.62941 -0.050975 2.43127 -0.074 -0.668887 -0.037995 2.416598 -0.058 -0.326203 -0.59832 -0.059738 2.440234 -0.083
85
+ O O41 1 0.30475590 0.02299501 0.62348449 1 -0.658008 0.082703 2.142106 0.11 -0.62971 0.050997 2.430845 0.074 -0.669222 0.03801 2.4162 0.058 -0.326299 -0.59863 0.059762 2.439808 0.083
86
+ O O42 1 0.21589865 0.98293054 0.33493613 1 -0.79128 0.060176 1.954029 0.078 -0.757391 0.044732 2.167292 0.062 -0.789347 0.035129 2.133517 0.052 -0.568338 -0.732651 0.050409 2.193407 0.067
87
+ O O43 1 0.71590082 0.01702493 0.66503719 1 -0.794175 -0.060151 1.953187 -0.078 -0.757613 -0.044722 2.167665 -0.062 -0.789554 -0.035126 2.133858 -0.052 -0.568418 -0.73286 -0.050397 2.193798 -0.067
88
+ O O44 1 0.13427900 0.37804018 0.35130297 1 -0.801493 0.059497 1.918754 0.077 -0.771926 0.043697 2.125967 0.062 -0.803616 0.034341 2.089554 0.051 -0.579571 -0.746955 0.049318 2.15355 0.066
89
+ O O45 1 0.63425610 0.62196810 0.64866427 1 -0.804431 -0.05946 1.917621 -0.077 -0.772015 -0.043689 2.126455 -0.062 -0.803671 -0.03434 2.089982 -0.051 -0.5797 -0.746998 -0.049307 2.153967 -0.066
qmof_database/relaxed_structures/qmof-20f15a8.cif ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H24C44N4O15
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.60913059
5
+ _cell_length_b 19.10096421
6
+ _cell_length_c 19.33029686
7
+ _cell_angle_alpha 94.76119264
8
+ _cell_angle_beta 103.23443285
9
+ _cell_angle_gamma 96.69464439
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H24C44N4O15
12
+ _chemical_formula_sum 'Zn4 H24 C44 N4 O15'
13
+ _cell_volume 5536.01935995
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 0.43387598 0.55446505 0.54838617 1 1.315027 0 0.672499 0.960183 0 2.38644 0
35
+ Zn Zn1 1 0.57636535 0.45298565 0.56871907 1 1.316037 0 0.672546 0.960858 0 2.39786 0
36
+ Zn Zn2 1 0.57895139 0.55940483 0.45065687 1 1.317596 0 0.67127 0.967678 0 2.354537 0
37
+ Zn Zn3 1 0.42101692 0.43041811 0.42128664 1 1.313786 0 0.670731 0.968495 0 2.357294 0
38
+ H H4 1 0.84716145 0.55153788 0.67648548 1 0.086243 0 0.106977 0.11234 0 0.991021 0
39
+ H H5 1 0.34177603 0.42269444 0.06432310 1 0.10493 0 0.109704 0.113728 0 0.989339 0
40
+ H H6 1 0.15150727 0.54220281 0.67778471 1 0.052167 0 0.100783 0.101724 0 0.999693 0
41
+ H H7 1 0.35467336 0.42080158 0.19655845 1 0.102951 0 0.107787 0.112647 0 0.992408 0
42
+ H H8 1 0.63185957 0.47441981 0.78648801 1 0.113545 0 0.111339 0.117703 0 0.987046 0
43
+ H H9 1 0.58805935 0.56394431 0.10927320 1 0.091174 0 0.108866 0.112383 0 1.002717 0
44
+ H H10 1 0.64441753 0.47948280 0.91913683 1 0.086024 0 0.1109 0.115546 0 0.986884 0
45
+ H H11 1 0.59828534 0.56513163 0.24111618 1 0.112981 0 0.110861 0.118112 0 0.987302 0
46
+ H H12 1 0.84590283 0.50557593 0.45550934 1 0.056874 0 0.106413 0.109482 0 1.014509 0
47
+ H H13 1 0.15409680 0.42477545 0.33850486 1 0.078781 0 0.107281 0.121172 0 1.004136 0
48
+ H H14 1 0.23454860 0.51395561 0.58812087 1 0.10213 0 0.101743 0.112724 0 1.026381 0
49
+ H H15 1 0.47663321 0.90305414 0.61999466 1 0.097682 0 0.111271 0.116018 0 0.984516 0
50
+ H H16 1 0.56397277 0.23893773 0.59576835 1 0.130948 0 0.117011 0.142969 0 0.976913 0
51
+ H H17 1 0.54618037 0.04950760 0.59241011 1 0.616959 0 0.296919 0.285494 0 1.067997 0
52
+ H H18 1 0.01229672 0.55639167 0.71029073 1 0.041688 0 0.103069 0.102389 0 0.99502 0
53
+ H H19 1 0.90700398 0.45993666 0.38784291 1 0.087253 0 0.111983 0.130458 0 0.993761 0
54
+ H H20 1 0.01654460 0.39760243 0.26102651 1 0.611476 0 0.339758 0.366801 0 0.872671 0
55
+ H H21 1 0.47488026 0.77087558 0.61157428 1 0.114703 0 0.110964 0.116838 0 0.988245 0
56
+ H H22 1 0.45152391 0.21568934 0.36798724 1 0.09396 0 0.108198 0.119697 0 0.993428 0
57
+ H H23 1 0.56186533 0.90710292 0.42356136 1 0.110949 0 0.109347 0.113919 0 1.001929 0
58
+ H H24 1 0.45185614 0.08334565 0.36464501 1 0.0853 0 0.111335 0.115349 0 0.984803 0
59
+ H H25 1 0.56787526 0.77571908 0.41905174 1 0.084198 0 0.110913 0.116698 0 0.985193 0
60
+ H H26 1 0.37089491 0.53629151 0.75639945 1 0.088296 0 0.108571 0.113155 0 0.988518 0
61
+ H H27 1 0.37970265 0.53389074 0.88783367 1 0.088129 0 0.107657 0.111647 0 1.002102 0
62
+ C C28 1 0.50834887 0.31296797 0.48504311 1 1.57824 0 0.230809 0.607861 0 4.151557 0
63
+ C C29 1 0.88394279 0.51479159 0.51095141 1 0.036596 0 -0.077328 -0.131063 0 3.934587 0
64
+ C C30 1 0.88437373 0.54198175 0.63616301 1 0.003097 0 -0.08769 -0.099308 0 4.008455 0
65
+ C C31 1 0.52013064 0.68746985 0.51068411 1 1.562935 0 0.22915 0.607915 0 4.166884 0
66
+ C C32 1 0.16420035 0.47016326 0.44555559 1 -0.071228 0 -0.01176 -0.05033 0 3.95011 0
67
+ C C33 1 0.52106096 0.76585734 0.51479120 1 -0.064038 0 -0.015653 -0.040396 0 3.965463 0
68
+ C C34 1 0.54648684 0.80406084 0.46197853 1 -0.004908 0 -0.07559 -0.072042 0 3.964904 0
69
+ C C35 1 0.54350522 0.87655920 0.46440362 1 0.015817 0 -0.083005 -0.151871 0 3.957683 0
70
+ C C36 1 0.51797202 0.91194911 0.52159222 1 0.319402 0 0.094747 0.186077 0 4.05863 0
71
+ C C37 1 0.49564502 0.87439459 0.57592494 1 -0.015332 0 -0.082383 -0.153013 0 3.966433 0
72
+ C C38 1 0.49504015 0.80142487 0.57143749 1 -0.053686 0 -0.07819 -0.07688 0 3.977229 0
73
+ C C39 1 0.02461303 0.43958207 0.35663898 1 0.431066 0 0.076625 0.3153 0 4.131724 0
74
+ C C40 1 0.53376347 0.13123985 0.54485063 1 0.557077 0 0.103312 0.283156 0 4.020882 0
75
+ C C41 1 0.53845406 0.20501829 0.54533398 1 -0.011778 0 -0.091697 -0.212062 0 3.916782 0
76
+ C C42 1 0.50299730 0.08717754 0.47790930 1 0.405663 0 0.080108 0.044066 0 4.043371 0
77
+ C C43 1 0.49566362 0.50189242 0.68579710 1 1.535311 0 0.228922 0.604946 0 4.168858 0
78
+ C C44 1 0.50812238 0.23437078 0.48212239 1 0.034079 0 -0.006756 0.002665 0 3.980572 0
79
+ C C45 1 0.47528368 0.19112770 0.41627340 1 -0.058911 0 -0.097515 -0.128041 0 4.011971 0
80
+ C C46 1 0.47484076 0.11866027 0.41448151 1 -0.012574 0 -0.079929 -0.119527 0 3.997316 0
81
+ C C47 1 0.47751686 0.49251429 0.22630147 1 -0.082775 0 -0.014735 -0.036792 0 3.958959 0
82
+ C C48 1 0.54319758 0.53335150 0.20187006 1 -0.05961 0 -0.07735 -0.076132 0 3.966284 0
83
+ C C49 1 0.53763807 0.53288287 0.12917650 1 -0.004559 0 -0.08129 -0.142204 0 3.948896 0
84
+ C C50 1 0.97892073 0.46349312 0.40550251 1 -0.009568 0 -0.096736 -0.239354 0 3.93058 0
85
+ C C51 1 0.46481087 0.49228353 0.07978716 1 0.317774 0 0.090263 0.174316 0 4.045525 0
86
+ C C52 1 0.39787091 0.45295616 0.10391647 1 -0.054077 0 -0.079506 -0.141866 0 3.955787 0
87
+ C C53 1 0.40501637 0.45211797 0.17684069 1 0.021656 0 -0.080601 -0.081327 0 3.97577 0
88
+ C C54 1 0.43437721 0.52132645 0.86482125 1 -0.038666 0 -0.082366 -0.146595 0 3.948002 0
89
+ C C55 1 0.48494793 0.49282712 0.30475784 1 1.566433 0 0.226869 0.603133 0 4.172535 0
90
+ C C56 1 0.42956194 0.52222589 0.79224476 1 0.039723 0 -0.077599 -0.077113 0 3.969174 0
91
+ C C57 1 0.51189957 0.50482574 0.91016853 1 0.354665 0 0.091616 0.177066 0 4.045391 0
92
+ C C58 1 0.50029721 0.50401215 0.76388525 1 -0.072111 0 -0.013374 -0.033548 0 3.962657 0
93
+ C C59 1 0.57755821 0.48790394 0.80941341 1 -0.015409 0 -0.078707 -0.079543 0 3.973185 0
94
+ C C60 1 0.58438201 0.49025684 0.88244948 1 -0.055492 0 -0.078795 -0.142357 0 3.955092 0
95
+ C C61 1 0.02400832 0.48937057 0.47640382 1 -0.01049 0 0.002919 0.054845 0 3.963364 0
96
+ C C62 1 0.74002280 0.52520188 0.54318195 1 1.507887 0 0.228026 0.610963 0 4.157995 0
97
+ C C63 1 0.26335819 0.47765922 0.45990300 1 1.596544 0 0.230631 0.61556 0 4.1433 0
98
+ C C64 1 0.97536405 0.54390504 0.65454988 1 -0.065016 0 -0.089451 -0.13344 0 4.003477 0
99
+ C C65 1 0.83839946 0.52864414 0.56335355 1 0.044639 0 -0.022037 -0.037529 0 4.004601 0
100
+ C C66 1 0.11738551 0.44284028 0.37672678 1 -0.016974 0 -0.100777 -0.240642 0 3.99689 0
101
+ C C67 1 0.11865259 0.49217970 0.49801915 1 0.096462 0 -0.005624 0.046914 0 3.956161 0
102
+ C C68 1 0.97595649 0.51113512 0.52898000 1 0.003294 0 -0.002945 0.029877 0 3.938444 0
103
+ C C69 1 0.02284788 0.52839561 0.60221359 1 -0.087709 0 -0.004789 0.08446 0 4.018578 0
104
+ C C70 1 0.11676238 0.52869150 0.62162667 1 -0.002998 0 -0.097936 -0.146987 0 4.037823 0
105
+ C C71 1 0.16289686 0.51251213 0.57175171 1 -0.085876 0 -0.091345 -0.120593 0 4.009457 0
106
+ N N72 1 0.51597553 0.98552350 0.52874538 1 -0.591921 0 -0.156217 -0.141075 0 3.373662 0
107
+ N N73 1 0.49955171 0.01399220 0.47022099 1 -0.510817 0 -0.153656 -0.114868 0 3.285883 0
108
+ N N74 1 0.45263057 0.48963293 0.00482769 1 -0.463352 0 -0.144971 -0.134496 0 3.27336 0
109
+ N N75 1 0.52379635 0.50336766 0.98461373 1 -0.447552 0 -0.144797 -0.132948 0 3.282998 0
110
+ O O76 1 0.50125008 0.49919335 0.49555737 1 -1.236759 0 -0.574182 -1.032137 0 2.545213 0
111
+ O O77 1 0.69860311 0.50209612 0.58854627 1 -1.177132 0 -0.321992 -0.557085 0 2.324627 0
112
+ O O78 1 0.29651154 0.43069058 0.42718761 1 -1.172764 0 -0.318698 -0.550246 0 2.309646 0
113
+ O O79 1 0.70412597 0.54434714 0.48262962 1 -1.166266 0 -0.318046 -0.549694 0 2.304262 0
114
+ O O80 1 0.30693188 0.53177244 0.50165177 1 -1.175402 0 -0.312021 -0.544486 0 2.360617 0
115
+ O O81 1 0.55858917 0.10334668 0.60647779 1 -1.126708 0 -0.34029 -0.404506 0 2.281874 0
116
+ O O82 1 0.97629034 0.41318887 0.28900379 1 -1.131965 0 -0.36105 -0.454845 0 2.220352 0
117
+ O O83 1 0.44006962 0.53648153 0.64848874 1 -1.168436 0 -0.315924 -0.547975 0 2.312646 0
118
+ O O84 1 0.42727448 0.45055970 0.32410801 1 -1.164249 0 -0.317601 -0.552961 0 2.329734 0
119
+ O O85 1 0.56120865 0.35082415 0.53896426 1 -1.180507 0 -0.31325 -0.543812 0 2.332982 0
120
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121
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122
+ O O88 1 0.47713531 0.65507960 0.55020816 1 -1.178206 0 -0.318322 -0.550683 0 2.344678 0
123
+ O O89 1 0.54857393 0.46523995 0.66252068 1 -1.165069 0 -0.314698 -0.546096 0 2.348064 0
124
+ O O90 1 0.54862729 0.53533077 0.34621978 1 -1.17457 0 -0.313957 -0.545304 0 2.34005 0
qmof_database/relaxed_structures/qmof-2338a98.cif ADDED
@@ -0,0 +1,183 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2In3H18C30N9O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.12084714
5
+ _cell_length_b 14.12084839
6
+ _cell_length_c 18.52537183
7
+ _cell_angle_alpha 90.00007104
8
+ _cell_angle_beta 89.99992935
9
+ _cell_angle_gamma 120.00032083
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2In3H18C30N9O13
12
+ _chemical_formula_sum 'Zn4 In6 H36 C60 N18 O26'
13
+ _cell_volume 3199.02550920
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 0.99999943 0.99999926 0.65109894 1 0.591179 0 0.327459 0.056648 0 2.097453 0
35
+ Zn Zn1 1 0.99999990 0.00000025 0.15110311 1 0.59133 0 0.32759 0.056941 0 2.097238 0
36
+ Zn Zn2 1 0.99999979 0.00000035 0.34888106 1 0.598643 0 0.327676 0.056839 0 2.097412 0
37
+ Zn Zn3 1 0.99999993 0.00000022 0.84888290 1 0.598743 0 0.327626 0.056781 0 2.097515 0
38
+ In In4 1 0.75070848 0.24929021 0.75000037 1 1.908374 0 0.778134 1.46316 0 2.884267 0
39
+ In In5 1 0.75070952 0.50141829 0.75000048 1 1.911696 0 0.778077 1.463103 0 2.884423 0
40
+ In In6 1 0.49858219 0.24929016 0.75000048 1 1.911604 0 0.778088 1.463111 0 2.884343 0
41
+ In In7 1 0.24929025 0.75071118 0.25000062 1 1.908447 0 0.778058 1.463077 0 2.884399 0
42
+ In In8 1 0.24928801 0.49857862 0.25000104 1 1.91194 0 0.77807 1.463102 0 2.884429 0
43
+ In In9 1 0.50142041 0.75071019 0.25000104 1 1.911838 0 0.778038 1.463037 0 2.884496 0
44
+ H H10 1 0.67557232 0.04698843 0.56015526 1 0.097716 0 0.102463 0.10129 0 1.018671 0
45
+ H H11 1 0.95301143 0.62858404 0.56015433 1 0.084372 0 0.102453 0.101276 0 1.018677 0
46
+ H H12 1 0.37141846 0.32442841 0.56015662 1 0.100671 0 0.102448 0.101277 0 1.018646 0
47
+ H H13 1 0.32442373 0.95300005 0.06014808 1 0.099322 0 0.102502 0.101348 0 1.018789 0
48
+ H H14 1 0.04699826 0.37142054 0.06014847 1 0.084101 0 0.102466 0.101232 0 1.018817 0
49
+ H H15 1 0.62858044 0.67557846 0.06014726 1 0.102015 0 0.102486 0.101321 0 1.018772 0
50
+ H H16 1 0.04700104 0.67557942 0.43985490 1 0.099273 0 0.102558 0.101419 0 1.018707 0
51
+ H H17 1 0.62857698 0.95299718 0.43985637 1 0.084393 0 0.102533 0.10137 0 1.018761 0
52
+ H H18 1 0.32442197 0.37142206 0.43985732 1 0.101727 0 0.102542 0.101425 0 1.0187 0
53
+ H H19 1 0.95300803 0.32442862 0.93985021 1 0.099067 0 0.102483 0.101332 0 1.018791 0
54
+ H H20 1 0.37141714 0.04699182 0.93984981 1 0.084114 0 0.102453 0.101227 0 1.01874 0
55
+ H H21 1 0.67557603 0.62858147 0.93984886 1 0.101777 0 0.102448 0.101238 0 1.018762 0
56
+ H H22 1 0.32442099 0.95299854 0.43985598 1 0.099282 0 0.10254 0.101382 0 1.018762 0
57
+ H H23 1 0.04700212 0.37142236 0.43985637 1 0.084395 0 0.102496 0.101272 0 1.018751 0
58
+ H H24 1 0.62857830 0.67557918 0.43985678 1 0.101717 0 0.102554 0.101405 0 1.018736 0
59
+ H H25 1 0.67557331 0.04699311 0.93984913 1 0.099073 0 0.102475 0.101315 0 1.018757 0
60
+ H H26 1 0.95300769 0.62858070 0.93985035 1 0.084087 0 0.102465 0.101252 0 1.018768 0
61
+ H H27 1 0.37141930 0.32442475 0.93984994 1 0.101799 0 0.102452 0.101234 0 1.018789 0
62
+ H H28 1 0.95301188 0.32443043 0.56015472 1 0.097746 0 0.102492 0.101328 0 1.01866 0
63
+ H H29 1 0.37141715 0.04698897 0.56015595 1 0.084383 0 0.102452 0.101267 0 1.018654 0
64
+ H H30 1 0.67557337 0.62858412 0.56015662 1 0.100634 0 0.102473 0.101331 0 1.018634 0
65
+ H H31 1 0.04699882 0.67557597 0.06014862 1 0.099297 0 0.102504 0.101347 0 1.018797 0
66
+ H H32 1 0.62858021 0.95300245 0.06014848 1 0.084089 0 0.102472 0.101267 0 1.018779 0
67
+ H H33 1 0.32442259 0.37142144 0.06014780 1 0.102097 0 0.102478 0.101267 0 1.018834 0
68
+ H H34 1 0.86160817 0.13839054 0.63658337 1 0.14136 0 0.141284 0.09929 0 0.996732 0
69
+ H H35 1 0.86160874 0.72321741 0.63658365 1 0.144762 0 0.141254 0.099236 0 0.996827 0
70
+ H H36 1 0.27678265 0.13839134 0.63658311 1 0.141118 0 0.141283 0.099268 0 0.996725 0
71
+ H H37 1 0.13839325 0.86160674 0.13658438 1 0.141381 0 0.141251 0.099212 0 0.99681 0
72
+ H H38 1 0.13839446 0.27678658 0.13658410 1 0.141216 0 0.141246 0.099217 0 0.996879 0
73
+ H H39 1 0.72321318 0.86160444 0.13658410 1 0.141226 0 0.141261 0.099258 0 0.996838 0
74
+ H H40 1 0.13839067 0.86160932 0.36340735 1 0.141617 0 0.141305 0.099332 0 0.996699 0
75
+ H H41 1 0.72321731 0.86160881 0.36340762 1 0.144984 0 0.14128 0.099262 0 0.996804 0
76
+ H H42 1 0.13839121 0.27678275 0.36340762 1 0.14501 0 0.141282 0.099255 0 0.996796 0
77
+ H H43 1 0.86161050 0.13838821 0.86340797 1 0.141621 0 0.141335 0.099342 0 0.996649 0
78
+ H H44 1 0.27677817 0.13838874 0.86340717 1 0.144818 0 0.141345 0.09937 0 0.996653 0
79
+ H H45 1 0.86161064 0.72322118 0.86340771 1 0.144807 0 0.141321 0.09934 0 0.996656 0
80
+ C C46 1 0.59896580 0.02610175 0.53330347 1 -0.020939 0 -0.081543 -0.089565 0 3.973763 0
81
+ C C47 1 0.97389637 0.57286109 0.53330139 1 0.032238 0 -0.081502 -0.089585 0 3.973978 0
82
+ C C48 1 0.42713979 0.40103689 0.53330372 1 -0.056229 0 -0.081459 -0.089482 0 3.973831 0
83
+ C C49 1 0.40102772 0.97389068 0.03329461 1 -0.092169 0 -0.081555 -0.089693 0 3.973792 0
84
+ C C50 1 0.02610747 0.42714085 0.03329777 1 -0.03759 0 -0.081475 -0.08954 0 3.974115 0
85
+ C C51 1 0.57286148 0.59896903 0.03329813 1 -0.104512 0 -0.081553 -0.089679 0 3.973958 0
86
+ C C52 1 0.02611019 0.59897283 0.46670723 1 -0.092119 0 -0.081632 -0.089853 0 3.97385 0
87
+ C C53 1 0.57286099 0.97389072 0.46670715 1 -0.03827 0 -0.08156 -0.089808 0 3.973891 0
88
+ C C54 1 0.40102937 0.42713739 0.46670913 1 -0.104183 0 -0.081645 -0.08994 0 3.973833 0
89
+ C C55 1 0.97389624 0.40102936 0.96670206 1 -0.021981 0 -0.081587 -0.089697 0 3.973888 0
90
+ C C56 1 0.42714069 0.02610346 0.96670106 1 0.032312 0 -0.081501 -0.089492 0 3.974035 0
91
+ C C57 1 0.59896629 0.57286140 0.96670069 1 -0.057323 0 -0.081477 -0.089513 0 3.973848 0
92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
+ C C73 1 0.94738270 0.47369331 0.56693145 1 -0.029512 0 -0.011145 -0.026439 0 3.951595 0
108
+ C C74 1 0.55623789 0.44376359 0.63739498 1 1.56709 0 0.241632 0.617627 0 4.154807 0
109
+ C C75 1 0.52630863 0.47369426 0.56693219 1 0.060804 0 -0.011177 -0.026493 0 3.951889 0
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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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
+ C C95 1 0.87499757 0.74999492 0.69238766 1 1.003737 0 0.161186 0.149625 0 3.942753 0
130
+ C C96 1 0.25000401 0.12500222 0.69238712 1 1.027556 0 0.161134 0.149576 0 3.942642 0
131
+ C C97 1 0.12500061 0.87499796 0.19238840 1 1.030436 0 0.161259 0.149774 0 3.942745 0
132
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133
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134
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135
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136
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141
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142
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143
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144
+ N N110 1 0.15899407 0.31798809 0.24999668 1 -1.234208 0 -0.323227 -0.328917 0 3.487718 0
145
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146
+ N N112 1 0.92706496 0.07293518 0.71275560 1 -0.721046 0 -0.243864 -0.116026 0 3.412899 0
147
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148
+ N N114 1 0.14587178 0.07293627 0.71275543 1 -0.707465 0 -0.243831 -0.115941 0 3.412955 0
149
+ N N115 1 0.07293749 0.92706249 0.21275619 1 -0.720102 0 -0.243916 -0.116064 0 3.413033 0
150
+ N N116 1 0.07293719 0.14587368 0.21275582 1 -0.707861 0 -0.243949 -0.116197 0 3.412757 0
151
+ N N117 1 0.85412721 0.92706202 0.21275582 1 -0.708042 0 -0.243913 -0.116144 0 3.412714 0
152
+ N N118 1 0.07293663 0.92706334 0.28723620 1 -0.887207 0 -0.243925 -0.116003 0 3.413153 0
153
+ N N119 1 0.85412859 0.92706347 0.28723584 1 -0.875222 0 -0.243929 -0.115988 0 3.412884 0
154
+ N N120 1 0.07293614 0.14587189 0.28723583 1 -0.877978 0 -0.243894 -0.115909 0 3.412954 0
155
+ N N121 1 0.92706503 0.07293369 0.78723562 1 -0.888438 0 -0.243918 -0.11598 0 3.412947 0
156
+ N N122 1 0.14587062 0.07293601 0.78723491 1 -0.874475 0 -0.243966 -0.116031 0 3.413232 0
157
+ N N123 1 0.92706407 0.85412942 0.78723599 1 -0.874689 0 -0.243999 -0.116054 0 3.41309 0
158
+ O O124 1 0.64860685 0.13563320 0.66414513 1 -1.18468 0 -0.290878 -0.57994 0 2.306037 0
159
+ O O125 1 0.86436795 0.51297534 0.66414467 1 -1.177901 0 -0.290895 -0.579964 0 2.30582 0
160
+ O O126 1 0.48702877 0.35139240 0.66414315 1 -1.186832 0 -0.290873 -0.579939 0 2.306048 0
161
+ O O127 1 0.35139281 0.86436157 0.16414162 1 -1.184726 0 -0.290883 -0.57995 0 2.30599 0
162
+ O O128 1 0.13563624 0.48703050 0.16414370 1 -1.178025 0 -0.290853 -0.579947 0 2.305872 0
163
+ O O129 1 0.51297106 0.64861071 0.16414198 1 -1.186672 0 -0.290848 -0.579884 0 2.305985 0
164
+ O O130 1 0.13563912 0.64861217 0.33586071 1 -1.184648 0 -0.290859 -0.579941 0 2.30597 0
165
+ O O131 1 0.51296895 0.86436011 0.33586171 1 -1.178175 0 -0.290876 -0.579924 0 2.305879 0
166
+ O O132 1 0.35139035 0.48702938 0.33586269 1 -1.186622 0 -0.290865 -0.579974 0 2.305893 0
167
+ O O133 1 0.86436376 0.35139356 0.83586044 1 -1.184853 0 -0.29092 -0.579964 0 2.306194 0
168
+ O O134 1 0.48702748 0.13563508 0.83585944 1 -1.17806 0 -0.29088 -0.579933 0 2.305943 0
169
+ O O135 1 0.64860840 0.51297057 0.83585846 1 -1.18662 0 -0.290875 -0.579946 0 2.306045 0
170
+ O O136 1 0.35138501 0.86435805 0.33586341 1 -1.184748 0 -0.290863 -0.579925 0 2.305919 0
171
+ O O137 1 0.13564173 0.48703209 0.33586171 1 -1.178072 0 -0.290876 -0.579994 0 2.30585 0
172
+ O O138 1 0.51297268 0.64861334 0.33586215 1 -1.186742 0 -0.290869 -0.580009 0 2.305803 0
173
+ O O139 1 0.64860695 0.13563594 0.83585936 1 -1.184852 0 -0.290935 -0.579978 0 2.306091 0
174
+ O O140 1 0.86436320 0.51297159 0.83585998 1 -1.178272 0 -0.290864 -0.579916 0 2.305891 0
175
+ O O141 1 0.48703031 0.35139086 0.83586008 1 -1.186771 0 -0.290924 -0.579942 0 2.305921 0
176
+ O O142 1 0.86436639 0.35139518 0.66414405 1 -1.184689 0 -0.290911 -0.579982 0 2.305993 0
177
+ O O143 1 0.48702668 0.13563163 0.66414359 1 -1.177761 0 -0.290877 -0.579947 0 2.305908 0
178
+ O O144 1 0.64860745 0.51297435 0.66414693 1 -1.186458 0 -0.29089 -0.579948 0 2.305958 0
179
+ O O145 1 0.13563728 0.64861259 0.16414162 1 -1.184567 0 -0.290906 -0.579931 0 2.305818 0
180
+ O O146 1 0.51296833 0.86435930 0.16413992 1 -1.178128 0 -0.290881 -0.57993 0 2.305956 0
181
+ O O147 1 0.35139145 0.48703111 0.16414090 1 -1.186763 0 -0.290823 -0.579848 0 2.305937 0
182
+ O O148 1 0.66666656 0.33333353 0.75000098 1 -1.203753 0 -0.514311 -1.040418 0 2.214972 0
183
+ O O149 1 0.33333432 0.66666428 0.25000054 1 -1.203684 0 -0.51425 -1.040287 0 2.214886 0
qmof_database/relaxed_structures/qmof-263b2dd.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH3C15N(ClO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.11824816
5
+ _cell_length_b 13.11049837
6
+ _cell_length_c 14.34606556
7
+ _cell_angle_alpha 89.50323989
8
+ _cell_angle_beta 89.62055945
9
+ _cell_angle_gamma 83.57228453
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH3C15N(ClO2)3
12
+ _chemical_formula_sum 'Zn2 H6 C30 N2 Cl6 O12'
13
+ _cell_volume 2264.80003250
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 0.62113217 0.48627410 0.50570475 1 1.301227 0 0.673854 0.858087 0 2.353552 0
35
+ Zn Zn1 1 0.37888332 0.51377350 0.49415560 1 1.302701 0 0.674117 0.858691 0 2.353071 0
36
+ H H2 1 0.45337754 0.00876542 0.69074614 1 0.144031 0 0.105897 0.115576 0 1.031392 0
37
+ H H3 1 0.54663979 0.99125002 0.30921420 1 0.144208 0 0.105965 0.115621 0 1.03144 0
38
+ H H4 1 0.74285537 0.63928443 0.42917905 1 0.189205 0 0.127456 0.123227 0 1.00223 0
39
+ H H5 1 0.25714005 0.36125924 0.57176987 1 0.161092 0 0.127566 0.123019 0 1.00263 0
40
+ H H6 1 0.54746693 0.31472006 0.22475545 1 0.622777 0 0.339054 0.374718 0 0.870525 0
41
+ H H7 1 0.45196015 0.68533801 0.77512575 1 0.623513 0 0.338679 0.374368 0 0.871092 0
42
+ C C8 1 0.48838150 0.69527644 0.52941911 1 1.642163 0 0.212079 0.614553 0 4.205015 0
43
+ C C9 1 0.87248772 0.43944889 0.53680153 1 0.727397 0 0.166556 0.250589 0 3.985108 0
44
+ C C10 1 0.01252812 0.54642481 0.47581278 1 0.040121 0 0.012502 -0.026908 0 3.893194 0
45
+ C C11 1 0.98748604 0.45358238 0.52437780 1 0.086693 0 0.012283 -0.026857 0 3.89264 0
46
+ C C12 1 0.51394646 0.52583797 0.32085959 1 1.752434 0 0.215459 0.645316 0 4.281197 0
47
+ C C13 1 0.48643105 0.47415526 0.67901643 1 1.742864 0 0.215698 0.646614 0 4.280082 0
48
+ C C14 1 0.51687072 0.52327088 0.22006055 1 -0.102955 0 -0.010873 -0.128585 0 3.843193 0
49
+ C C15 1 0.48330729 0.47669804 0.77982325 1 -0.106751 0 -0.01092 -0.128498 0 3.842827 0
50
+ C C16 1 0.51196674 0.51497396 0.13503176 1 -0.05317 0 -0.02043 0.004241 0 4.269668 0
51
+ C C17 1 0.48816046 0.48505998 0.86484629 1 -0.047383 0 -0.0207 0.003686 0 4.270006 0
52
+ C C18 1 0.50444418 0.50520916 0.04239219 1 0.059874 0 -0.006809 -0.006512 0 4.20902 0
53
+ C C19 1 0.51132709 0.30476506 0.47045696 1 1.640722 0 0.211534 0.614215 0 4.204693 0
54
+ C C20 1 0.49563527 0.49482998 0.95748067 1 -0.154615 0 -0.005927 -0.005498 0 4.209036 0
55
+ C C21 1 0.51039082 0.18996982 0.46248492 1 0.085937 0 -0.006093 -0.082227 0 3.905385 0
56
+ C C22 1 0.48941118 0.81006671 0.53743988 1 0.08435 0 -0.005959 -0.08255 0 3.905114 0
57
+ C C23 1 0.46935002 0.96998545 0.62445284 1 0.025682 0 -0.077071 -0.128831 0 3.940735 0
58
+ C C24 1 0.53055757 0.03004362 0.37546953 1 0.024659 0 -0.077258 -0.128749 0 3.941834 0
59
+ C C25 1 0.46925632 0.86443809 0.62265390 1 -0.038492 0 -0.005089 -0.031551 0 3.934216 0
60
+ C C26 1 0.53064056 0.13558346 0.37730296 1 -0.039269 0 -0.004856 -0.031799 0 3.934841 0
61
+ C C27 1 0.50888423 0.86493428 0.45713829 1 0.012967 0 0.022583 0.07565 0 3.981895 0
62
+ C C28 1 0.49088936 0.13511103 0.54277734 1 0.012908 0 0.022735 0.07561 0 3.980348 0
63
+ C C29 1 0.55291467 0.18533101 0.28579681 1 1.528879 0 0.231264 0.577121 0 4.113312 0
64
+ C C30 1 0.51010905 0.97358491 0.45659134 1 0.056056 0 -0.005325 0.034239 0 4.004547 0
65
+ C C31 1 0.44700310 0.81470792 0.71417751 1 1.52804 0 0.230957 0.576116 0 4.114166 0
66
+ C C32 1 0.48970048 0.02644230 0.54329852 1 -0.002153 0 -0.00552 0.034613 0 4.002961 0
67
+ C C33 1 0.07957360 0.38443671 0.55629807 1 0.054783 0 0.024499 0.077624 0 4.015902 0
68
+ C C34 1 0.92047408 0.61575806 0.44424117 1 0.054501 0 0.023886 0.077175 0 4.01647 0
69
+ C C35 1 0.18592470 0.41094091 0.54566198 1 0.585783 0 0.05139 0.053059 0 3.892567 0
70
+ C C36 1 0.81408856 0.58937697 0.45494722 1 0.558223 0 0.051722 0.052699 0 3.892927 0
71
+ C C37 1 0.12750410 0.56039898 0.46311096 1 0.728437 0 0.166016 0.250658 0 3.986327 0
72
+ N N38 1 0.79147034 0.50353433 0.50029055 1 -1.243534 0 -0.310066 -0.222795 0 3.51408 0
73
+ N N39 1 0.20852134 0.49651375 0.49986877 1 -1.246183 0 -0.309569 -0.223225 0 3.512592 0
74
+ Cl Cl40 1 0.46822820 0.20029239 0.64696879 1 -0.197091 0 0.017069 -0.042022 0 1.532701 0
75
+ Cl Cl41 1 0.53147098 0.79973393 0.35296065 1 -0.196788 0 0.017158 -0.041863 0 1.533483 0
76
+ Cl Cl42 1 0.82753527 0.34318655 0.60255022 1 -0.08605 0 0.073253 0.012856 0 1.626046 0
77
+ Cl Cl43 1 0.17238602 0.65607000 0.39659824 1 -0.084887 0 0.073164 0.012719 0 1.626612 0
78
+ Cl Cl44 1 0.07257288 0.26545420 0.60531013 1 -0.134447 0 0.030619 -0.034875 0 1.546223 0
79
+ Cl Cl45 1 0.92759908 0.73497698 0.39581216 1 -0.135507 0 0.030918 -0.034804 0 1.546394 0
80
+ O O46 1 0.58243378 0.64232333 0.52801785 1 -1.16379 0 -0.311151 -0.552275 0 2.360988 0
81
+ O O47 1 0.52888377 0.28887683 0.28661399 1 -1.11735 0 -0.323464 -0.459478 0 2.300155 0
82
+ O O48 1 0.41260314 0.86195469 0.78348473 1 -1.132339 0 -0.297848 -0.481484 0 2.042419 0
83
+ O O49 1 0.47047212 0.71110547 0.71323552 1 -1.117253 0 -0.322794 -0.458859 0 2.300797 0
84
+ O O50 1 0.41726731 0.35766083 0.47194057 1 -1.165159 0 -0.310826 -0.55214 0 2.360982 0
85
+ O O51 1 0.39381313 0.66383896 0.52106701 1 -1.146063 0 -0.31311 -0.542795 0 2.344291 0
86
+ O O52 1 0.60588425 0.33629382 0.47868498 1 -1.144792 0 -0.312853 -0.542657 0 2.343717 0
87
+ O O53 1 0.60664276 0.51658030 0.36275005 1 -1.1431 0 -0.309728 -0.539537 0 2.281319 0
88
+ O O54 1 0.39380888 0.48350852 0.63703188 1 -1.142891 0 -0.309375 -0.539927 0 2.283918 0
89
+ O O55 1 0.41708871 0.53544300 0.35657188 1 -1.127334 0 -0.306839 -0.536134 0 2.317053 0
90
+ O O56 1 0.58333298 0.46452827 0.64339117 1 -1.120677 0 -0.307389 -0.537037 0 2.315099 0
91
+ O O57 1 0.58776938 0.13815523 0.21658541 1 -1.132203 0 -0.298089 -0.482192 0 2.041815 0
qmof_database/relaxed_structures/qmof-275ec22.cif ADDED
@@ -0,0 +1,295 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ni2H72W(C5N2)8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.65068447
5
+ _cell_length_b 15.65015402
6
+ _cell_length_c 15.90651595
7
+ _cell_angle_alpha 106.53045576
8
+ _cell_angle_beta 111.83294208
9
+ _cell_angle_gamma 109.44054255
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ni2H72W(C5N2)8
12
+ _chemical_formula_sum 'Ni4 H144 W2 C80 N32'
13
+ _cell_volume 3016.68550135
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Ni Ni0 1 0.49999824 0.99999907 0.99999828 1 1.047231 1.448551 0.687472 0.587864 1.68658 2.710221 1.435
35
+ Ni Ni1 1 0.50000123 0.50000251 0.50000062 1 1.042507 1.448455 0.687519 0.587849 1.686517 2.710769 1.435
36
+ Ni Ni2 1 0.49999978 0.99999890 0.49999745 1 1.048735 1.454739 0.690622 0.594243 1.694515 2.720838 1.441
37
+ Ni Ni3 1 0.00000126 0.00000126 0.00000126 1 1.049203 1.454862 0.690585 0.594042 1.694518 2.721093 1.441
38
+ H H4 1 0.55367523 0.98811196 0.22796534 1 0.024263 -0.000107 0.100061 0.109369 -0.000136 0.980912 0.0
39
+ H H5 1 0.26016051 0.32568351 0.27202484 1 0.02872 -0.000107 0.099906 0.109169 -0.000136 0.981165 0.0
40
+ H H6 1 0.44632168 0.01188523 0.77203417 1 0.024156 -0.000107 0.100057 0.109383 -0.000136 0.980946 0.0
41
+ H H7 1 0.73984442 0.67431703 0.72797731 1 0.028793 -0.000107 0.099922 0.109241 -0.000136 0.980996 0.0
42
+ H H8 1 0.63498634 0.93235988 0.25214036 1 0.012127 -0.000178 0.094183 0.095166 -0.000159 1.005389 0.0
43
+ H H9 1 0.18023082 0.38280979 0.24784886 1 0.01212 -0.000179 0.094144 0.095174 -0.000159 1.005387 0.0
44
+ H H10 1 0.36501205 0.06763698 0.74785833 1 0.012129 -0.000178 0.094163 0.095131 -0.000159 1.005394 0.0
45
+ H H11 1 0.81976849 0.61718406 0.75214690 1 0.012106 -0.000179 0.094106 0.095166 -0.000159 1.005369 0.0
46
+ H H12 1 0.69748662 0.99766733 0.13972521 1 0.052033 0.000961 0.103729 0.047439 0.000321 1.022399 0.0
47
+ H H13 1 0.35792155 0.55774388 0.36025967 1 0.06753 0.000958 0.103765 0.047451 0.000322 1.022414 0.0
48
+ H H14 1 0.30251038 0.00233021 0.86027210 1 0.052024 0.000961 0.103721 0.047432 0.000321 1.02246 0.0
49
+ H H15 1 0.64207613 0.44225567 0.63973679 1 0.06745 0.000958 0.103761 0.047471 0.000322 1.022417 0.0
50
+ H H16 1 0.25626057 0.85711160 0.89396940 1 0.036411 0.000357 0.106661 0.085646 6.3e-05 0.985227 0.0
51
+ H H17 1 0.46317227 0.36227429 0.60602412 1 0.050895 0.000351 0.10659 0.085599 6.3e-05 0.985418 0.0
52
+ H H18 1 0.74373820 0.14288633 0.10602966 1 0.036371 0.000357 0.106666 0.085674 6.3e-05 0.985182 0.0
53
+ H H19 1 0.53682653 0.63772845 0.39397347 1 0.05072 0.000351 0.106585 0.085543 6.3e-05 0.985451 0.0
54
+ H H20 1 0.23102969 0.76040713 0.78083004 1 0.075752 0.004201 0.102258 0.079912 0.002006 0.983271 0.002
55
+ H H21 1 0.47958237 0.45016306 0.71915638 1 0.059227 0.004206 0.102247 0.07972 0.002006 0.983323 0.002
56
+ H H22 1 0.76896800 0.23959117 0.21916949 1 0.07579 0.004201 0.102269 0.079941 0.002006 0.983298 0.002
57
+ H H23 1 0.52041775 0.54983889 0.28084101 1 0.059154 0.004207 0.102274 0.079746 0.002006 0.983339 0.002
58
+ H H24 1 0.39442669 0.75835190 0.88483427 1 0.071303 0.000357 0.117695 0.107322 1.7e-05 0.967222 0.0
59
+ H H25 1 0.37349237 0.50952927 0.61514991 1 0.062326 0.000358 0.117691 0.107394 1.7e-05 0.967226 0.0
60
+ H H26 1 0.60557290 0.24164851 0.11516334 1 0.071265 0.000357 0.117682 0.107349 1.7e-05 0.96722 0.0
61
+ H H27 1 0.62650687 0.49047248 0.38484659 1 0.062407 0.000358 0.117709 0.107431 1.7e-05 0.967205 0.0
62
+ H H28 1 0.29929847 0.72185262 0.92209384 1 0.023314 0.004594 0.099444 0.07264 0.002142 0.974512 0.002
63
+ H H29 1 0.29976195 0.37713010 0.57787518 1 0.023459 0.00459 0.099459 0.072561 0.002145 0.974093 0.002
64
+ H H30 1 0.70069995 0.27814321 0.07790411 1 0.023322 0.004594 0.099451 0.072656 0.002142 0.974524 0.002
65
+ H H31 1 0.70023736 0.62287178 0.42212292 1 0.023383 0.004591 0.099493 0.072625 0.002145 0.974098 0.002
66
+ H H32 1 0.61690270 0.79401430 0.11057280 1 0.019069 -1.2e-05 0.088087 0.124031 -3.3e-05 0.99898 0.0
67
+ H H33 1 0.18343219 0.50628134 0.38940979 1 0.032424 -1.2e-05 0.088062 0.123877 -3.3e-05 0.999176 0.0
68
+ H H34 1 0.38309418 0.20598174 0.88942438 1 0.019135 -1.2e-05 0.088056 0.124004 -3.3e-05 0.999069 0.0
69
+ H H35 1 0.81656327 0.49371423 0.61058368 1 0.032448 -1.2e-05 0.088078 0.123888 -3.3e-05 0.999213 0.0
70
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207
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208
+ C C174 1 0.67661329 0.03517874 0.19250340 1 0.310919 -2.9e-05 0.000805 0.186763 -0.000626 3.822239 -0.002
209
+ C C175 1 0.34267400 0.48408327 0.30748343 1 0.29784 -2.2e-05 0.000886 0.18714 -0.000625 3.822102 -0.002
210
+ C C176 1 0.32338217 0.96481901 0.80749313 1 0.3111 -3e-05 0.000899 0.186942 -0.000626 3.822198 -0.002
211
+ C C177 1 0.65732742 0.51591671 0.69251141 1 0.297768 -2.3e-05 0.000876 0.187141 -0.000627 3.822101 -0.002
212
+ C C178 1 0.29344263 0.82503352 0.85723376 1 0.24986 0.000343 -0.0693 -0.054972 -0.000394 3.917019 -0.001
213
+ C C179 1 0.46780259 0.43617805 0.64275293 1 0.252244 0.000333 -0.069275 -0.054678 -0.000394 3.917165 -0.001
214
+ C C180 1 0.70655528 0.17496537 0.14276676 1 0.249793 0.000343 -0.069349 -0.055098 -0.000394 3.916972 -0.001
215
+ C C181 1 0.53219607 0.56382078 0.35724527 1 0.252446 0.000333 -0.06932 -0.054688 -0.000393 3.917309 -0.001
216
+ C C182 1 0.35478718 0.78640517 0.92074200 1 0.289387 0.000739 -0.067527 -0.044854 -7.5e-05 3.893888 -0.001
217
+ C C183 1 0.36565978 0.43399624 0.57923406 1 0.304409 0.000714 -0.067493 -0.04472 -7.5e-05 3.89377 -0.001
218
+ C C184 1 0.64521191 0.21359611 0.07925511 1 0.289404 0.00074 -0.067468 -0.044797 -7.4e-05 3.893874 -0.001
219
+ C C185 1 0.63434063 0.56600642 0.42076590 1 0.304462 0.000715 -0.06753 -0.044838 -7.5e-05 3.893997 -0.001
220
+ C C186 1 0.55624029 0.79788348 0.05091137 1 -0.085228 0.000362 -0.244791 -0.445845 7.5e-05 3.878754 0.0
221
+ C C187 1 0.24695768 0.50528115 0.44907109 1 -0.071397 0.000361 -0.244639 -0.445607 7.5e-05 3.878891 0.0
222
+ C C188 1 0.44375397 0.20211314 0.94908550 1 -0.085242 0.000362 -0.244804 -0.445863 7.5e-05 3.878749 0.0
223
+ C C189 1 0.75303687 0.49471400 0.55092530 1 -0.071361 0.000361 -0.244682 -0.445697 7.5e-05 3.878948 0.0
224
+ C C190 1 0.44242793 0.78089917 0.12822753 1 -0.054102 0.00592 -0.243977 -0.450974 0.003787 3.896319 0.004
225
+ C C191 1 0.15267621 0.31414088 0.37175793 1 -0.048703 0.005906 -0.244083 -0.450915 0.003788 3.896489 0.004
226
+ C C192 1 0.55757394 0.21910294 0.87177541 1 -0.054265 0.00592 -0.243951 -0.450982 0.003787 3.896289 0.004
227
+ C C193 1 0.84732262 0.68585499 0.62823967 1 -0.048532 0.005905 -0.244046 -0.450932 0.003787 3.896427 0.004
228
+ C C194 1 0.77558107 0.10497141 0.29989572 1 -0.065233 0.005446 -0.246515 -0.425145 0.003493 3.918542 0.004
229
+ C C195 1 0.30506996 0.47566695 0.20009188 1 -0.067073 0.005444 -0.246705 -0.425711 0.003495 3.918776 0.004
230
+ C C196 1 0.22441800 0.89502746 0.70010212 1 -0.065121 0.005445 -0.246549 -0.425216 0.003493 3.918413 0.004
231
+ C C197 1 0.69493076 0.52433081 0.79990759 1 -0.066689 0.005444 -0.246708 -0.425648 0.003495 3.91869 0.004
232
+ C C198 1 0.69799971 0.22160496 0.66720613 1 0.334601 0.001179 0.07248 0.343354 0.00061 3.752706 -0.001
233
+ C C199 1 0.05437354 0.03080073 0.83277718 1 0.35568 0.001108 0.072292 0.342944 0.000611 3.751748 -0.001
234
+ C C200 1 0.30200126 0.77839237 0.33279360 1 0.334498 0.00118 0.072419 0.343278 0.000611 3.752839 -0.001
235
+ C C201 1 0.94563054 0.96920296 0.16722949 1 0.355306 0.001109 0.072258 0.34294 0.000611 3.751585 -0.001
236
+ C C202 1 0.75948490 0.16345483 0.65824718 1 -0.053635 0.002316 -0.155761 -0.279238 0.000918 3.810189 0.002
237
+ C C203 1 0.00518252 0.10127675 0.84177207 1 -0.056029 0.00232 -0.155582 -0.279045 0.000921 3.80974 0.002
238
+ C C204 1 0.24051363 0.83654010 0.34175163 1 -0.053399 0.002316 -0.155708 -0.279078 0.000919 3.810105 0.002
239
+ C C205 1 0.99481802 0.89872251 0.15823489 1 -0.055416 0.00232 -0.155617 -0.279137 0.000921 3.809803 0.002
240
+ C C206 1 0.72612299 0.08735613 0.55106146 1 0.299902 -1.8e-05 0.001109 0.189027 -0.000633 3.807657 -0.002
241
+ C C207 1 0.03628887 0.17506895 0.94895696 1 0.295292 -1.1e-05 0.000995 0.189061 -0.000631 3.808914 -0.002
242
+ C C208 1 0.27387848 0.91264376 0.44893877 1 0.299273 -1.7e-05 0.001017 0.188848 -0.000633 3.807757 -0.002
243
+ C C209 1 0.96371454 0.82493513 0.05104983 1 0.295747 -1.2e-05 0.001053 0.189144 -0.000632 3.808707 -0.002
244
+ C C210 1 0.40322152 0.09538324 0.58230812 1 0.26457 -5.2e-05 -0.07226 -0.060372 -0.00073 3.923886 -0.001
245
+ C C211 1 0.01310401 0.82092684 0.91767743 1 0.256494 -4e-06 -0.072379 -0.060786 -0.000732 3.923563 -0.001
246
+ C C212 1 0.59677879 0.90461230 0.41768865 1 0.264674 -5.2e-05 -0.072176 -0.060154 -0.00073 3.923701 -0.001
247
+ C C213 1 0.98689542 0.17907506 0.08232766 1 0.256363 -5e-06 -0.072434 -0.060773 -0.000732 3.923555 -0.001
248
+ C C214 1 0.51013389 0.18285665 0.61777551 1 0.260351 0.000753 -0.071629 -0.052742 -0.000154 3.908525 -0.001
249
+ C C215 1 0.06510212 0.89239867 0.88222769 1 0.286818 0.000675 -0.071736 -0.052556 -0.000154 3.908607 -0.001
250
+ C C216 1 0.48986554 0.81713870 0.38222038 1 0.26056 0.000754 -0.071644 -0.052763 -0.000154 3.908573 -0.001
251
+ C C217 1 0.93489406 0.10759880 0.11777033 1 0.286909 0.000674 -0.071773 -0.052747 -0.000155 3.908661 -0.001
252
+ C C218 1 0.75298983 0.29761466 0.78122589 1 -0.087836 0.005884 -0.248933 -0.460287 0.003802 3.895787 0.004
253
+ C C219 1 0.01634520 0.97177282 0.71874044 1 -0.111716 0.005933 -0.248846 -0.460249 0.003803 3.895774 0.004
254
+ C C220 1 0.24701209 0.70238517 0.21877938 1 -0.087788 0.005882 -0.248832 -0.460048 0.003802 3.895802 0.004
255
+ C C221 1 0.98366026 0.02823144 0.28126455 1 -0.111876 0.005933 -0.248864 -0.460325 0.003803 3.895667 0.004
256
+ C C222 1 0.69849714 0.27997344 0.60498040 1 -0.056822 0.00036 -0.245563 -0.444749 8.2e-05 3.87817 0.0
257
+ C C223 1 0.17497725 0.09353882 0.89499417 1 -0.053537 0.00036 -0.24555 -0.444875 8.2e-05 3.878058 0.0
258
+ C C224 1 0.30150526 0.72002436 0.39502304 1 -0.057153 0.00036 -0.24553 -0.44472 8.2e-05 3.878222 0.0
259
+ C C225 1 0.82502390 0.90646574 0.10501035 1 -0.053283 0.00036 -0.245567 -0.445005 8.2e-05 3.878043 0.0
260
+ C C226 1 0.82049082 0.07652080 0.55262847 1 -0.081729 0.005492 -0.246866 -0.424682 0.003556 3.924639 0.004
261
+ C C227 1 0.02390751 0.26787334 0.94742724 1 -0.078224 0.005476 -0.246748 -0.424205 0.003557 3.924372 0.004
262
+ C C228 1 0.17950599 0.92347512 0.44736711 1 -0.081315 0.005493 -0.246868 -0.424708 0.003557 3.924849 0.004
263
+ C C229 1 0.97609202 0.73212765 0.05257871 1 -0.078169 0.005475 -0.246772 -0.424373 0.003556 3.924557 0.004
264
+ N N230 1 0.58542253 0.95231373 0.95014014 1 -1.367487 0.054844 -0.391139 -0.367856 0.031967 3.440483 0.044
265
+ N N231 1 0.50212098 0.63524992 0.54985953 1 -1.354673 0.055174 -0.391089 -0.367638 0.031966 3.440422 0.044
266
+ N N232 1 0.41457581 0.04768542 0.04985622 1 -1.367111 0.054844 -0.391041 -0.36773 0.031966 3.439949 0.044
267
+ N N233 1 0.49788188 0.36475514 0.45014135 1 -1.354742 0.055175 -0.391133 -0.367685 0.031967 3.440492 0.044
268
+ N N234 1 0.49722973 0.94031835 0.59668301 1 -1.369974 0.058245 -0.393332 -0.372695 0.03422 3.458319 0.048
269
+ N N235 1 0.84363863 0.90055931 0.90332473 1 -1.384728 0.058121 -0.393347 -0.372728 0.034223 3.458852 0.048
270
+ N N236 1 0.50277034 0.05968003 0.40331277 1 -1.369986 0.058243 -0.393291 -0.372633 0.034217 3.4585 0.048
271
+ N N237 1 0.15636768 0.09944617 0.09668188 1 -1.385247 0.058123 -0.393347 -0.372627 0.034222 3.458943 0.048
272
+ N N238 1 0.75122739 0.11023562 0.86678943 1 -1.320164 0.001235 -0.378297 -0.390498 0.000381 2.971209 0.001
273
+ N N239 1 0.74339659 0.88436523 0.63316116 1 -1.309309 0.001234 -0.378316 -0.390529 0.00038 2.971362 0.001
274
+ N N240 1 0.24877808 0.88976668 0.13320869 1 -1.319696 0.001234 -0.378336 -0.39055 0.00038 2.971099 0.001
275
+ N N241 1 0.25660282 0.11562771 0.36683546 1 -1.309643 0.001234 -0.378248 -0.390495 0.00038 2.971384 0.001
276
+ N N242 1 0.34837133 0.74230623 0.67182649 1 -1.292418 0.000181 -0.378135 -0.375289 -0.000207 2.92371 0.0
277
+ N N243 1 0.57048411 0.67653469 0.82818037 1 -1.292521 0.000179 -0.378113 -0.375397 -0.000207 2.923841 0.0
278
+ N N244 1 0.65163534 0.25769813 0.32817742 1 -1.292602 0.000181 -0.378142 -0.375298 -0.000207 2.923613 0.0
279
+ N N245 1 0.42952911 0.32347553 0.17183008 1 -1.292244 0.000179 -0.378096 -0.375203 -0.000206 2.923662 0.0
280
+ N N246 1 0.43572706 0.87225687 0.02421411 1 -1.022359 0.086843 -0.470468 -0.351381 0.050862 3.406655 0.076
281
+ N N247 1 0.34805219 0.41147666 0.47577714 1 -1.026155 0.086859 -0.470543 -0.351949 0.050866 3.407364 0.076
282
+ N N248 1 0.56427086 0.12774202 0.97578640 1 -1.022402 0.08684 -0.470472 -0.351563 0.05086 3.406726 0.076
283
+ N N249 1 0.65194619 0.58852146 0.52421849 1 -1.026163 0.086859 -0.470464 -0.351875 0.050867 3.40755 0.076
284
+ N N250 1 0.63243539 0.09287769 0.14902239 1 -1.045475 0.085483 -0.484689 -0.341342 0.049914 3.475143 0.075
285
+ N N251 1 0.44386098 0.48342446 0.35097926 1 -1.0404 0.085486 -0.484729 -0.34159 0.049916 3.47552 0.075
286
+ N N252 1 0.36756142 0.90712041 0.85097626 1 -1.04559 0.085484 -0.484728 -0.341444 0.049914 3.475075 0.075
287
+ N N253 1 0.55613948 0.51658176 0.64902230 1 -1.040313 0.085489 -0.484722 -0.341623 0.049919 3.475658 0.075
288
+ N N254 1 0.58708700 0.14582282 0.63123778 1 -1.005265 0.087625 -0.471001 -0.351592 0.051326 3.398648 0.077
289
+ N N255 1 0.01460036 0.95586845 0.86876967 1 -1.050587 0.087607 -0.470707 -0.351217 0.051323 3.398838 0.077
290
+ N N256 1 0.41291481 0.85417332 0.36876429 1 -1.005229 0.087621 -0.470978 -0.351585 0.051325 3.398717 0.077
291
+ N N257 1 0.98540325 0.04413508 0.13123577 1 -1.050305 0.087607 -0.470729 -0.351183 0.051324 3.398603 0.077
292
+ N N258 1 0.63485010 0.98844582 0.51684849 1 -1.021806 0.086876 -0.482527 -0.337594 0.050713 3.471836 0.076
293
+ N N259 1 0.97159103 0.11799777 0.98314425 1 -1.048542 0.086919 -0.482401 -0.337378 0.05072 3.471328 0.076
294
+ N N260 1 0.36514951 0.01155115 0.48314913 1 -1.020672 0.086873 -0.482434 -0.337499 0.05071 3.472002 0.076
295
+ N N261 1 0.02841399 0.88200530 0.01685877 1 -1.048733 0.086916 -0.482425 -0.337362 0.050719 3.471353 0.076
qmof_database/relaxed_structures/qmof-313a762.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaZnH15C15NO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.77957398
5
+ _cell_length_b 9.95431011
6
+ _cell_length_c 10.75630085
7
+ _cell_angle_alpha 107.63133088
8
+ _cell_angle_beta 103.55315535
9
+ _cell_angle_gamma 100.29362931
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaZnH15C15NO8
12
+ _chemical_formula_sum 'Na2 Zn2 H30 C30 N2 O16'
13
+ _cell_volume 838.71578040
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Na Na0 1 0.42344212 0.63367394 0.55765512 1 0 0.91352 0 0.380753 0 0 0.876748 0 0.530047 0 0 0.88668 0 0.508414 0 0 0.682998 0.869007 0 0.546078 0
49
+ Na Na1 1 0.57655830 0.36632489 0.44234614 1 0 0.913513 0 0.380751 0 0 0.876741 0 0.530033 0 0 0.886663 0 0.508414 0 0 0.682992 0.869 0 0.546065 0
50
+ Zn Zn2 1 0.07118878 0.43593921 0.30215846 1 0 1.16327 0 1.705306 0 0 0.990588 0 2.177799 0 0 1.04232 0 2.110728 0 0 0.686966 0.953974 0 2.224274 0
51
+ Zn Zn3 1 0.92881248 0.56405854 0.69783986 1 0 1.163326 0 1.705284 0 0 0.990626 0 2.177778 0 0 1.042368 0 2.110707 0 0 0.686973 0.954016 0 2.224254 0
52
+ H H4 1 0.23942125 0.31372211 0.43747486 1 0 0.418814 0 0.893896 0 0 0.386031 0 0.960919 0 0 0.397548 0 0.944581 0 0 0.294834 0.377873 0 0.972523 0
53
+ H H5 1 0.76057983 0.68627892 0.56252529 1 0 0.418824 0 0.89388 0 0 0.386041 0 0.960901 0 0 0.397559 0 0.944563 0 0 0.294844 0.377883 0 0.972507 0
54
+ H H6 1 0.13805432 0.39781865 0.53415490 1 0 0.437354 0 0.862475 0 0 0.404818 0 0.92837 0 0 0.41552 0 0.912953 0 0 0.300219 0.397203 0 0.939394 0
55
+ H H7 1 0.86194526 0.60218129 0.46584373 1 0 0.437387 0 0.862432 0 0 0.404836 0 0.928347 0 0 0.415538 0 0.912927 0 0 0.300228 0.397222 0 0.939369 0
56
+ H H8 1 0.66864474 0.52243763 0.22953056 1 0 0.10761 0 0.971219 0 0 0.113543 0 1.039771 0 0 0.117533 0 1.036777 0 0 0.106027 0.110575 0 1.042212 0
57
+ H H9 1 0.33136737 0.47756882 0.77047696 1 0 0.107661 0 0.971196 0 0 0.113601 0 1.039731 0 0 0.117589 0 1.03674 0 0 0.106041 0.110632 0 1.042172 0
58
+ H H10 1 0.20185786 0.46649675 0.95224969 1 0 0.10285 0 0.94767 0 0 0.114403 0 1.005628 0 0 0.118046 0 1.003369 0 0 0.103834 0.1117 0 1.00748 0
59
+ H H11 1 0.79815607 0.53351188 0.04775880 1 0 0.102796 0 0.947609 0 0 0.114341 0 1.005601 0 0 0.117982 0 1.003335 0 0 0.103794 0.111615 0 1.00748 0
60
+ H H12 1 0.78224648 0.97410113 0.03503434 1 0 0.095948 0 0.943666 0 0 0.107985 0 1.002073 0 0 0.111285 0 0.999942 0 0 0.103472 0.105534 0 1.003795 0
61
+ H H13 1 0.21775043 0.02589770 0.96496626 1 0 0.095977 0 0.943576 0 0 0.10797 0 1.002032 0 0 0.11127 0 0.999902 0 0 0.10347 0.105523 0 1.003753 0
62
+ H H14 1 0.45270192 0.22776863 0.14118990 1 0 0.092904 0 0.976369 0 0 0.10003 0 1.043808 0 0 0.103007 0 1.042589 0 0 0.107299 0.097625 0 1.04522 0
63
+ H H15 1 0.54729532 0.77223131 0.85880921 1 0 0.092923 0 0.976368 0 0 0.10005 0 1.043804 0 0 0.103025 0 1.042589 0 0 0.107304 0.097645 0 1.045218 0
64
+ H H16 1 0.81015086 0.77159381 0.31803222 1 0 0.100634 0 0.961849 0 0 0.110549 0 1.023336 0 0 0.113447 0 1.022453 0 0 0.105455 0.108523 0 1.024009 0
65
+ H H17 1 0.18984773 0.22840286 0.68196343 1 0 0.100609 0 0.961776 0 0 0.110511 0 1.023289 0 0 0.113408 0 1.022406 0 0 0.105426 0.108486 0 1.023957 0
66
+ H H18 1 0.27707499 0.99764020 0.62040312 1 0 0.099467 0 0.966416 0 0 0.111839 0 1.02504 0 0 0.114788 0 1.023985 0 0 0.10795 0.10967 0 1.026029 0
67
+ H H19 1 0.72292476 0.00235647 0.37959275 1 0 0.099478 0 0.966498 0 0 0.11185 0 1.025115 0 0 0.114799 0 1.024058 0 0 0.107974 0.109681 0 1.026103 0
68
+ H H20 1 0.91993206 0.92974111 0.74573985 1 0 0.040154 0 0.934048 0 0 0.047537 0 1.006925 0 0 0.048957 0 1.003238 0 0 0.120458 0.046329 0 1.009662 0
69
+ H H21 1 0.08006719 0.07025773 0.25425933 1 0 0.040152 0 0.93403 0 0 0.047505 0 1.006936 0 0 0.048923 0 1.00325 0 0 0.120466 0.046299 0 1.009673 0
70
+ H H22 1 0.01048791 0.15833117 0.87271920 1 0 0.096571 0 0.941626 0 0 0.116723 0 1.007058 0 0 0.117086 0 1.007172 0 0 0.106054 0.116335 0 1.007131 0
71
+ H H23 1 0.98951050 0.84166877 0.12728013 1 0 0.096534 0 0.941631 0 0 0.116686 0 1.007082 0 0 0.117051 0 1.007195 0 0 0.106052 0.116299 0 1.007155 0
72
+ H H24 1 0.87363470 0.21951335 0.96135383 1 0 0.116139 0 0.963061 0 0 0.132329 0 1.028606 0 0 0.133746 0 1.028055 0 0 0.102336 0.131288 0 1.029087 0
73
+ H H25 1 0.12636221 0.78048549 0.03864491 1 0 0.116099 0 0.963106 0 0 0.132293 0 1.028659 0 0 0.133709 0 1.02811 0 0 0.102321 0.13125 0 1.029141 0
74
+ H H26 1 0.89909264 0.27802071 0.82426025 1 0 0.10825 0 0.944007 0 0 0.126998 0 1.008074 0 0 0.127558 0 1.008457 0 0 0.105631 0.126517 0 1.007873 0
75
+ H H27 1 0.10090426 0.72197814 0.17573849 1 0 0.108187 0 0.943988 0 0 0.126942 0 1.008061 0 0 0.127504 0 1.008444 0 0 0.105613 0.126466 0 1.007855 0
76
+ H H28 1 0.51727918 0.97725627 0.65153033 1 0 0.111254 0 0.958012 0 0 0.126138 0 1.028021 0 0 0.12877 0 1.024997 0 0 0.114085 0.124162 0 1.03023 0
77
+ H H29 1 0.48271889 0.02274258 0.34846770 1 0 0.111233 0 0.958005 0 0 0.1261 0 1.028033 0 0 0.128731 0 1.025011 0 0 0.114065 0.124124 0 1.030242 0
78
+ H H30 1 0.60477008 0.16412602 0.67705272 1 0 0.121785 0 0.941546 0 0 0.143572 0 0.99785 0 0 0.144377 0 0.997685 0 0 0.111947 0.142682 0 0.998436 0
79
+ H H31 1 0.39522767 0.83587173 0.32294586 1 0 0.12178 0 0.941579 0 0 0.143569 0 0.997878 0 0 0.144375 0 0.997711 0 0 0.111924 0.142679 0 0.998464 0
80
+ H H32 1 0.56283140 0.11758316 0.81688253 1 0 0.097803 0 0.949238 0 0 0.117359 0 1.01416 0 0 0.116031 0 1.017797 0 0 0.10239 0.118376 0 1.011299 0
81
+ H H33 1 0.43716751 0.88241459 0.18311535 1 0 0.097824 0 0.94926 0 0 0.11739 0 1.014163 0 0 0.116062 0 1.017801 0 0 0.102389 0.118407 0 1.011302 0
82
+ C C34 1 0.35027035 0.48606395 0.21207775 1 0 0.666604 0 3.91061 0 0 0.620199 0 4.200899 0 0 0.65443 0 4.192215 0 0 0.213446 0.596702 0 4.206617 0
83
+ C C35 1 0.64974109 0.51394030 0.78793086 1 0 0.666778 0 3.910583 0 0 0.620488 0 4.200739 0 0 0.654719 0 4.192054 0 0 0.213502 0.59699 0 4.206463 0
84
+ C C36 1 0.42743138 0.49528943 0.10267219 1 0 -0.068178 0 3.74671 0 0 -0.042642 0 3.97282 0 0 -0.049663 0 3.996119 0 0 -0.017367 -0.037449 0 3.956086 0
85
+ C C37 1 0.57258087 0.50472138 0.89733939 1 0 -0.068397 0 3.746738 0 0 -0.04296 0 3.972976 0 0 -0.049982 0 3.996274 0 0 -0.017367 -0.037765 0 3.956237 0
86
+ C C38 1 0.59569924 0.51444854 0.12935533 1 0 -0.078939 0 3.737107 0 0 -0.101667 0 3.986937 0 0 -0.103066 0 4.007652 0 0 -0.085612 -0.100143 0 3.972058 0
87
+ C C39 1 0.40431287 0.48555790 0.87065404 1 0 -0.078833 0 3.736971 0 0 -0.101553 0 3.986821 0 0 -0.102951 0 4.007534 0 0 -0.085571 -0.100033 0 3.971953 0
88
+ C C40 1 0.33242648 0.48101106 0.97232198 1 0 -0.075226 0 3.729879 0 0 -0.098326 0 3.976621 0 0 -0.099399 0 3.997333 0 0 -0.086929 -0.09738 0 3.961808 0
89
+ C C41 1 0.66758577 0.51899977 0.02768775 1 0 -0.074925 0 3.729747 0 0 -0.098021 0 3.976528 0 0 -0.099087 0 3.997233 0 0 -0.086807 -0.097051 0 3.961713 0
90
+ C C42 1 0.76834884 0.23649118 0.20474314 1 0 0.644601 0 3.935456 0 0 0.597467 0 4.22612 0 0 0.630851 0 4.219353 0 0 0.204706 0.574827 0 4.230241 0
91
+ C C43 1 0.23165125 0.76350654 0.79525960 1 0 0.644607 0 3.935383 0 0 0.597481 0 4.226025 0 0 0.630864 0 4.219259 0 0 0.204698 0.574841 0 4.230144 0
92
+ C C44 1 0.63102249 0.11270745 0.09923315 1 0 -0.060972 0 3.761897 0 0 -0.037472 0 3.992853 0 0 -0.043471 0 4.014171 0 0 -0.013946 -0.033566 0 3.978839 0
93
+ C C45 1 0.36897709 0.88729247 0.90076826 1 0 -0.060942 0 3.761956 0 0 -0.037447 0 3.992899 0 0 -0.043445 0 4.014216 0 0 -0.013952 -0.033541 0 3.978884 0
94
+ C C46 1 0.65829628 0.98449394 0.01952246 1 0 -0.078333 0 3.747454 0 0 -0.101686 0 3.997454 0 0 -0.102125 0 4.016618 0 0 -0.08501 -0.101446 0 3.98465 0
95
+ C C47 1 0.34170180 0.01550490 0.98047743 1 0 -0.078376 0 3.747399 0 0 -0.10169 0 3.997394 0 0 -0.102129 0 4.016557 0 0 -0.085016 -0.101456 0 3.984594 0
96
+ C C48 1 0.47200364 0.12735241 0.07896826 1 0 -0.077997 0 3.747328 0 0 -0.0997 0 3.996746 0 0 -0.100282 0 4.016645 0 0 -0.080597 -0.09955 0 3.983646 0
97
+ C C49 1 0.52799477 0.87264753 0.92103107 1 0 -0.078051 0 3.747355 0 0 -0.099756 0 3.996788 0 0 -0.100339 0 4.01669 0 0 -0.080618 -0.099606 0 3.983687 0
98
+ C C50 1 0.10764786 0.73651744 0.42858549 1 0 0.655505 0 3.903829 0 0 0.601977 0 4.201356 0 0 0.635735 0 4.193623 0 0 0.213238 0.579235 0 4.205577 0
99
+ C C51 1 0.89235339 0.26348034 0.57140819 1 0 0.655587 0 3.903667 0 0 0.602123 0 4.20108 0 0 0.635888 0 4.193343 0 0 0.213342 0.579379 0 4.2053 0
100
+ C C52 1 0.04936060 0.87114159 0.46653269 1 0 -0.065108 0 3.761607 0 0 -0.043141 0 3.995314 0 0 -0.049802 0 4.018296 0 0 -0.016118 -0.038594 0 3.979682 0
101
+ C C53 1 0.95064066 0.12885619 0.53346192 1 0 -0.064979 0 3.761526 0 0 -0.042998 0 3.995152 0 0 -0.049658 0 4.018133 0 0 -0.016045 -0.038449 0 3.979517 0
102
+ C C54 1 0.89262677 0.87162544 0.39792626 1 0 -0.080984 0 3.739129 0 0 -0.102169 0 3.986165 0 0 -0.103047 0 4.006297 0 0 -0.084934 -0.101461 0 3.972536 0
103
+ C C55 1 0.10737214 0.12837235 0.60206697 1 0 -0.080974 0 3.739082 0 0 -0.102163 0 3.986119 0 0 -0.103041 0 4.006249 0 0 -0.08492 -0.101455 0 3.972486 0
104
+ C C56 1 0.15587846 0.99998872 0.56865163 1 0 -0.066564 0 3.72844 0 0 -0.088776 0 3.972641 0 0 -0.089735 0 3.992728 0 0 -0.080404 -0.088287 0 3.959209 0
105
+ C C57 1 0.84412013 0.00000796 0.43134309 1 0 -0.066672 0 3.728544 0 0 -0.088895 0 3.972732 0 0 -0.089856 0 3.992822 0 0 -0.080523 -0.088407 0 3.959299 0
106
+ C C58 1 0.79137342 0.93031420 0.71037920 1 0 0.397048 0 3.806133 0 0 0.3245 0 4.092435 0 0 0.351192 0 4.095179 0 0 0.179999 0.306702 0 4.089708 0
107
+ C C59 1 0.20862649 0.06968684 0.28961980 1 0 0.397148 0 3.80606 0 0 0.324644 0 4.092349 0 0 0.351336 0 4.095087 0 0 0.180037 0.306845 0 4.089622 0
108
+ C C60 1 0.89387776 0.18610273 0.86079348 1 0 -0.181748 0 3.640277 0 0 -0.283695 0 3.891814 0 0 -0.280519 0 3.902495 0 0 -0.135014 -0.28557 0 3.8845 0
109
+ C C61 1 0.10611998 0.81389502 0.13920510 1 0 -0.181585 0 3.640265 0 0 -0.283555 0 3.89185 0 0 -0.280375 0 3.902516 0 0 -0.134974 -0.285434 0 3.884534 0
110
+ C C62 1 0.60152593 0.08106947 0.72496734 1 0 -0.181961 0 3.625418 0 0 -0.280568 0 3.868171 0 0 -0.277301 0 3.878154 0 0 -0.133916 -0.28244 0 3.861418 0
111
+ C C63 1 0.39847182 0.91892829 0.27503031 1 0 -0.181954 0 3.625448 0 0 -0.280549 0 3.868186 0 0 -0.277285 0 3.878171 0 0 -0.133855 -0.282421 0 3.86143 0
112
+ N N64 1 0.76332279 0.05957489 0.76276584 1 0 -0.077843 0 3.516222 0 0 0.025233 0 3.749523 0 0 0.004317 0 3.77762 0 0 -0.274811 0.039212 0 3.73003 0
113
+ N N65 1 0.23667529 0.94042396 0.23723312 1 0 -0.077892 0 3.516237 0 0 0.025166 0 3.749563 0 0 0.00425 0 3.777661 0 0 -0.274855 0.039144 0 3.730072 0
114
+ O O66 1 0.19378515 0.46180658 0.17561360 1 0 -0.659613 0 2.0279 0 0 -0.586106 0 2.29478 0 0 -0.61558 0 2.27791 0 0 -0.326774 -0.56564 0 2.305893 0
115
+ O O67 1 0.80622296 0.53819443 0.82438788 1 0 -0.6596 0 2.028134 0 0 -0.586122 0 2.294965 0 0 -0.615604 0 2.278101 0 0 -0.326702 -0.56566 0 2.306082 0
116
+ O O68 1 0.43767105 0.49953743 0.32857432 1 0 -0.718985 0 1.953997 0 0 -0.677622 0 2.199686 0 0 -0.697975 0 2.185335 0 0 -0.420074 -0.662992 0 2.20967 0
117
+ O O69 1 0.56233790 0.50046244 0.67143257 1 0 -0.719171 0 1.953967 0 0 -0.677845 0 2.19964 0 0 -0.698178 0 2.185252 0 0 -0.420192 -0.663213 0 2.209631 0
118
+ O O70 1 0.74218571 0.32450825 0.30296334 1 0 -0.653577 0 1.992247 0 0 -0.609763 0 2.237639 0 0 -0.632292 0 2.227626 0 0 -0.374502 -0.594195 0 2.244268 0
119
+ O O71 1 0.25781555 0.67548946 0.69703869 1 0 -0.653616 0 1.992191 0 0 -0.609812 0 2.237603 0 0 -0.632344 0 2.227591 0 0 -0.37451 -0.594243 0 2.244231 0
120
+ O O72 1 0.90960179 0.24619274 0.18465161 1 0 -0.672793 0 2.035639 0 0 -0.599275 0 2.303066 0 0 -0.629199 0 2.287116 0 0 -0.330893 -0.578361 0 2.313338 0
121
+ O O73 1 0.09039812 0.75380831 0.81534554 1 0 -0.672775 0 2.035644 0 0 -0.599245 0 2.303056 0 0 -0.629172 0 2.287112 0 0 -0.330878 -0.578331 0 2.313325 0
122
+ O O74 1 0.25576870 0.74726558 0.44950788 1 0 -0.640379 0 1.977467 0 0 -0.601799 0 2.222984 0 0 -0.622628 0 2.212036 0 0 -0.364158 -0.587034 0 2.230032 0
123
+ O O75 1 0.74423406 0.25273323 0.55049474 1 0 -0.640501 0 1.977424 0 0 -0.601961 0 2.222915 0 0 -0.622788 0 2.21196 0 0 -0.364274 -0.587197 0 2.229968 0
124
+ O O76 1 0.99371617 0.61223526 0.37156068 1 0 -0.686457 0 2.084828 0 0 -0.598952 0 2.350328 0 0 -0.629616 0 2.333447 0 0 -0.317524 -0.577739 0 2.361287 0
125
+ O O77 1 0.00628742 0.38776254 0.62843066 1 0 -0.686511 0 2.084718 0 0 -0.599028 0 2.350218 0 0 -0.6297 0 2.333322 0 0 -0.317563 -0.577813 0 2.361177 0
126
+ O O78 1 0.68468435 0.81532248 0.62732203 1 0 -0.580738 0 2.039369 0 0 -0.526576 0 2.274298 0 0 -0.549134 0 2.266441 0 0 -0.344147 -0.510644 0 2.27927 0
127
+ O O79 1 0.31531607 0.18467635 0.37267737 1 0 -0.580812 0 2.03938 0 0 -0.526652 0 2.27429 0 0 -0.549207 0 2.266429 0 0 -0.344164 -0.510721 0 2.279264 0
128
+ O O80 1 0.19861730 0.40378342 0.46725435 1 0 -0.881764 0 1.995271 0 0 -0.816669 0 2.237041 0 0 -0.838429 0 2.194873 0 0 -0.60065 -0.80159 0 2.266775 0
129
+ O O81 1 0.80138378 0.59621761 0.53274488 1 0 -0.881786 0 1.995244 0 0 -0.816667 0 2.237029 0 0 -0.838427 0 2.194864 0 0 -0.600636 -0.801592 0 2.266763 0
qmof_database/relaxed_structures/qmof-3181e8c.cif ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H12PbC14N2(ClO5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.22059490
5
+ _cell_length_b 9.35880258
6
+ _cell_length_c 12.55767884
7
+ _cell_angle_alpha 73.77930465
8
+ _cell_angle_beta 78.16979646
9
+ _cell_angle_gamma 85.12717663
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H12PbC14N2(ClO5)2
12
+ _chemical_formula_sum 'H24 Pb2 C28 N4 Cl4 O20'
13
+ _cell_volume 907.56749656
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
+ H H0 1 0.31970481 0.52412706 0.01671249 1 0 0.321134 0.372444 0 0.907766 0
34
+ H H1 1 0.68029394 0.47587319 0.98329047 1 0 0.32112 0.372386 0 0.907814 0
35
+ H H2 1 0.87652754 0.99439084 0.10735195 1 0 0.315049 0.371586 0 0.919104 0
36
+ H H3 1 0.12348088 0.00561101 0.89263819 1 0 0.315004 0.37156 0 0.919263 0
37
+ H H4 1 0.21582547 0.58602911 0.18426893 1 0 0.10306 0.078795 0 1.011599 0
38
+ H H5 1 0.78417431 0.41397343 0.81573183 1 0 0.103058 0.078832 0 1.011621 0
39
+ H H6 1 0.43657840 0.58827776 0.16325043 1 0 0.105004 0.092687 0 1.015063 0
40
+ H H7 1 0.56342322 0.41171812 0.83675542 1 0 0.105023 0.092665 0 1.015103 0
41
+ H H8 1 0.41746472 0.53677428 0.36876847 1 0 0.109195 0.128795 0 1.016649 0
42
+ H H9 1 0.58253609 0.46321601 0.63123623 1 0 0.109202 0.128742 0 1.016552 0
43
+ H H10 1 0.41138800 0.33118520 0.54933475 1 0 0.113647 0.127829 0 0.992006 0
44
+ H H11 1 0.58860550 0.66880366 0.45067366 1 0 0.113648 0.127833 0 0.992087 0
45
+ H H12 1 0.26233526 0.81924550 0.66012949 1 0 0.106201 0.124078 0 1.003282 0
46
+ H H13 1 0.73768265 0.18074776 0.33986664 1 0 0.106242 0.124126 0 1.003226 0
47
+ H H14 1 0.36588696 0.06408195 0.65129781 1 0 0.10016 0.110579 0 1.048494 0
48
+ H H15 1 0.63411133 0.93592280 0.34869792 1 0 0.100171 0.110608 0 1.048494 0
49
+ H H16 1 0.02401416 0.64005274 0.40257925 1 0 0.10935 0.124073 0 0.992161 0
50
+ H H17 1 0.97598517 0.35994083 0.59742658 1 0 0.109348 0.124022 0 0.992245 0
51
+ H H18 1 0.14253441 0.65884595 0.56738059 1 0 0.107246 0.117036 0 1.019926 0
52
+ H H19 1 0.85750259 0.34114141 0.43261010 1 0 0.107268 0.117081 0 1.019871 0
53
+ H H20 1 0.88140665 0.80049119 0.24730995 1 0 0.107327 0.091484 0 1.015363 0
54
+ H H21 1 0.11856486 0.19952354 0.75270024 1 0 0.107248 0.091414 0 1.015525 0
55
+ H H22 1 0.08147723 0.78666589 0.16632093 1 0 0.104053 0.090363 0 0.993161 0
56
+ H H23 1 0.91848881 0.21332409 0.83369188 1 0 0.104032 0.090345 0 0.993057 0
57
+ Pb Pb24 1 0.20614478 0.19986827 0.11867240 1 0 0.670349 1.109134 0 1.783119 0
58
+ Pb Pb25 1 0.79385248 0.80013419 0.88132633 1 0 0.670337 1.109073 0 1.783196 0
59
+ C C26 1 0.33102361 0.51693191 0.17668355 1 0 -0.067362 5.8e-05 0 3.903969 0
60
+ C C27 1 0.66897513 0.48306835 0.82331862 1 0 -0.067357 0.0 0 3.904236 0
61
+ C C28 1 0.32761613 0.39571888 0.28463874 1 0 0.13664 0.254687 0 3.926242 0
62
+ C C29 1 0.67238411 0.60427916 0.71536925 1 0 0.136545 0.254462 0 3.926387 0
63
+ C C30 1 0.37621453 0.42569010 0.37772834 1 0 -0.081697 -0.172285 0 3.936454 0
64
+ C C31 1 0.62378395 0.57431348 0.62227477 1 0 -0.081679 -0.1721 0 3.93608 0
65
+ C C32 1 0.37382324 0.31296210 0.47588980 1 0 -0.061437 -0.062164 0 3.912845 0
66
+ C C33 1 0.62616595 0.68703225 0.52410854 1 0 -0.061444 -0.062175 0 3.912839 0
67
+ C C34 1 0.32191938 0.16984743 0.48245236 1 0 -0.002479 0.037097 0 4.025113 0
68
+ C C35 1 0.67807197 0.83015144 0.51754874 1 0 -0.002535 0.03696 0 4.025222 0
69
+ C C36 1 0.26945987 0.15067804 0.38654457 1 0 0.120686 0.129034 0 3.984216 0
70
+ C C37 1 0.73053270 0.84932090 0.61345395 1 0 0.120772 0.129227 0 3.984107 0
71
+ C C38 1 0.20526869 0.00963686 0.39238922 1 0 0.119854 0.125597 0 3.988181 0
72
+ C C39 1 0.79472541 0.99035878 0.60761135 1 0 0.119846 0.125571 0 3.987998 0
73
+ C C40 1 0.20494964 0.89038826 0.49139536 1 0 -0.000481 0.047218 0 3.987867 0
74
+ C C41 1 0.79505265 0.10961330 0.50860047 1 0 -0.000455 0.047275 0 3.988201 0
75
+ C C42 1 0.26489203 0.91197856 0.58468810 1 0 -0.082899 -0.109061 0 3.948425 0
76
+ C C43 1 0.73511564 0.08801872 0.41531183 1 0 -0.082921 -0.109153 0 3.948537 0
77
+ C C44 1 0.32015139 0.04733825 0.58048953 1 0 -0.087982 -0.116243 0 3.972577 0
78
+ C C45 1 0.67984626 0.95265976 0.41951086 1 0 -0.088029 -0.116277 0 3.97264 0
79
+ C C46 1 0.07645014 0.86849287 0.30916341 1 0 0.13396 0.244562 0 3.967001 0
80
+ C C47 1 0.92354402 0.13150273 0.69084114 1 0 0.133916 0.244327 0 3.967225 0
81
+ C C48 1 0.07752629 0.74261908 0.40280549 1 0 -0.08327 -0.173186 0 3.950451 0
82
+ C C49 1 0.92247392 0.25737791 0.59719395 1 0 -0.083243 -0.173008 0 3.950368 0
83
+ C C50 1 0.14175432 0.75336665 0.49319283 1 0 -0.061005 -0.055351 0 3.905273 0
84
+ C C51 1 0.85825881 0.24662418 0.50680447 1 0 -0.061079 -0.055479 0 3.905503 0
85
+ C C52 1 0.99980852 0.85774730 0.21313759 1 0 -0.070915 -0.017805 0 3.945453 0
86
+ C C53 1 0.00017570 0.14224792 0.78686684 1 0 -0.070773 -0.017577 0 3.945428 0
87
+ N N54 1 0.27538079 0.26268365 0.29003815 1 0 -0.291596 -0.307416 0 3.413193 0
88
+ N N55 1 0.72461548 0.73731544 0.70995902 1 0 -0.291566 -0.307343 0 3.41311 0
89
+ N N56 1 0.14177822 0.99588149 0.30401558 1 0 -0.297109 -0.324899 0 3.443958 0
90
+ N N57 1 0.85821688 0.00411750 0.69598735 1 0 -0.297124 -0.324866 0 3.444118 0
91
+ Cl Cl58 1 0.47547637 0.09867518 0.84067249 1 0 0.734855 1.29154 0 6.75506 0
92
+ Cl Cl59 1 0.52453167 0.90133218 0.15932214 1 0 0.734931 1.291689 0 6.755051 0
93
+ Cl Cl60 1 0.86143754 0.49271617 0.17358205 1 0 0.739291 1.305746 0 6.764768 0
94
+ Cl Cl61 1 0.13857016 0.50729562 0.82641412 1 0 0.73904 1.305166 0 6.765351 0
95
+ O O62 1 0.34375668 0.45165575 0.08530523 1 0 -0.376528 -0.476022 0 2.403861 0
96
+ O O63 1 0.65624578 0.54834465 0.91469718 1 0 -0.376455 -0.475831 0 2.403894 0
97
+ O O64 1 0.97497309 0.00056363 0.13883120 1 0 -0.386768 -0.480997 0 2.32402 0
98
+ O O65 1 0.02502425 0.99943879 0.86117232 1 0 -0.38672 -0.481001 0 2.324168 0
99
+ O O66 1 0.59359191 0.12610577 0.90380069 1 0 -0.295529 -0.49469 0 2.132047 0
100
+ O O67 1 0.40641004 0.87390023 0.09619667 1 0 -0.295577 -0.494724 0 2.131914 0
101
+ O O68 1 0.30440144 0.11716212 0.90052949 1 0 -0.301919 -0.542238 0 2.193712 0
102
+ O O69 1 0.69560445 0.88285525 0.09945783 1 0 -0.301971 -0.542268 0 2.193697 0
103
+ O O70 1 0.49922573 0.20228074 0.72856231 1 0 -0.299692 -0.48789 0 2.125508 0
104
+ O O71 1 0.50079424 0.79771710 0.27142862 1 0 -0.299639 -0.487937 0 2.125702 0
105
+ O O72 1 0.49796065 0.94466493 0.83049256 1 0 -0.301337 -0.509892 0 2.098389 0
106
+ O O73 1 0.50203902 0.05533874 0.16950640 1 0 -0.301372 -0.509931 0 2.098367 0
107
+ O O74 1 0.93997620 0.34187652 0.19892834 1 0 -0.30509 -0.538783 0 2.17738 0
108
+ O O75 1 0.06003627 0.65813770 0.80106587 1 0 -0.304943 -0.5385 0 2.177384 0
109
+ O O76 1 0.97410598 0.59579236 0.08677738 1 0 -0.300535 -0.516999 0 2.129114 0
110
+ O O77 1 0.02589898 0.40422267 0.91321931 1 0 -0.300466 -0.516924 0 2.129394 0
111
+ O O78 1 0.70842789 0.48478435 0.13388173 1 0 -0.297314 -0.498143 0 2.136261 0
112
+ O O79 1 0.29158012 0.51522409 0.86611667 1 0 -0.297309 -0.498004 0 2.136412 0
113
+ O O80 1 0.82333199 0.53907605 0.27754565 1 0 -0.304115 -0.490365 0 2.093359 0
114
+ O O81 1 0.17667742 0.46093022 0.72245220 1 0 -0.304093 -0.490259 0 2.093344 0
qmof_database/relaxed_structures/qmof-33892a7.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeH6C6(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.86724436
5
+ _cell_length_b 6.86726413
6
+ _cell_length_c 9.65609438
7
+ _cell_angle_alpha 77.92274758
8
+ _cell_angle_beta 77.92258371
9
+ _cell_angle_gamma 66.98190104
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeH6C6(NO3)2
12
+ _chemical_formula_sum 'Fe2 H12 C12 N4 O12'
13
+ _cell_volume 405.71256510
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
+ Fe Fe0 1 0.50045081 0.99966150 0.50000744 1 0 0.688495 0 2.973813 0 0 0.688972 0 3.435037 0 0 0.718258 0 3.390884 0 0 0.738191 0.67728 0 3.456008 0
49
+ Fe Fe1 1 0.99964727 0.50047455 0.00000537 1 0 0.688755 0 2.974159 0 0 0.688967 0 3.435461 0 0 0.718542 0 3.391231 0 0 0.73836 0.677481 0 3.456294 0
50
+ H H2 1 0.63843399 0.54172194 0.64147861 1 0 0.119497 0 0.963262 0 0 0.122367 0 1.030495 0 0 0.128151 0 1.023184 0 0 0.130303 0.1178 0 1.036873 0
51
+ H H3 1 0.45830825 0.36204238 0.85910459 1 0 0.119067 0 0.964187 0 0 0.122399 0 1.031139 0 0 0.128092 0 1.023915 0 0 0.130101 0.117866 0 1.037454 0
52
+ H H4 1 0.36205071 0.45830240 0.35911355 1 0 0.119133 0 0.964134 0 0 0.122413 0 1.031093 0 0 0.128105 0 1.023871 0 0 0.130085 0.117866 0 1.037448 0
53
+ H H5 1 0.54171429 0.63845343 0.14147664 1 0 0.119402 0 0.963153 0 0 0.122283 0 1.030368 0 0 0.128068 0 1.023057 0 0 0.130287 0.117715 0 1.036724 0
54
+ H H6 1 0.43249847 0.19434329 0.70999759 1 0 0.417951 0 0.820778 0 0 0.398673 0 0.882582 0 0 0.405107 0 0.876655 0 0 0.325209 0.393977 0 0.886922 0
55
+ H H7 1 0.80198078 0.56937419 0.79179626 1 0 0.418382 0 0.820999 0 0 0.39878 0 0.883091 0 0 0.405249 0 0.877118 0 0 0.325467 0.394029 0 0.887481 0
56
+ H H8 1 0.56939376 0.80196395 0.29180298 1 0 0.418443 0 0.820794 0 0 0.398763 0 0.883029 0 0 0.405232 0 0.877049 0 0 0.325444 0.394031 0 0.887414 0
57
+ H H9 1 0.19432424 0.43250918 0.21001553 1 0 0.418097 0 0.82061 0 0 0.398812 0 0.882424 0 0 0.405247 0 0.8765 0 0 0.325241 0.394095 0 0.886774 0
58
+ H H10 1 0.68082162 0.13872177 0.64436171 1 0 0.421764 0 0.884395 0 0 0.388993 0 0.956289 0 0 0.398365 0 0.943434 0 0 0.299001 0.38266 0 0.964919 0
59
+ H H11 1 0.86112445 0.32013499 0.85528083 1 0 0.422356 0 0.883958 0 0 0.390238 0 0.954559 0 0 0.399594 0 0.94171 0 0 0.29966 0.383903 0 0.963195 0
60
+ H H12 1 0.32014205 0.86111865 0.35528130 1 0 0.422356 0 0.883915 0 0 0.390197 0 0.954583 0 0 0.399546 0 0.941746 0 0 0.299658 0.383874 0 0.963209 0
61
+ H H13 1 0.13870832 0.68083956 0.14436162 1 0 0.421711 0 0.884411 0 0 0.388935 0 0.956363 0 0 0.398309 0 0.943504 0 0 0.29898 0.382591 0 0.965001 0
62
+ C C14 1 0.06652260 0.13742112 0.59516271 1 0 0.620237 0 3.87293 0 0 0.568376 0 4.183795 0 0 0.605199 0 4.172797 0 0 0.21491 0.541787 0 4.192665 0
63
+ C C15 1 0.86236395 0.93392803 0.90432463 1 0 0.621806 0 3.871777 0 0 0.570257 0 4.182914 0 0 0.606992 0 4.171944 0 0 0.215896 0.54377 0 4.191633 0
64
+ C C16 1 0.93392665 0.86236322 0.40432106 1 0 0.621707 0 3.872493 0 0 0.570154 0 4.18358 0 0 0.606883 0 4.172613 0 0 0.21579 0.543686 0 4.192313 0
65
+ C C17 1 0.13741638 0.06653835 0.09516517 1 0 0.620356 0 3.872602 0 0 0.568394 0 4.183604 0 0 0.605206 0 4.172618 0 0 0.214933 0.541805 0 4.192452 0
66
+ C C18 1 0.16481473 0.92967686 0.68843937 1 0 0.054556 0 3.630416 0 0 0.050529 0 3.877525 0 0 0.057468 0 3.879953 0 0 0.117873 0.043754 0 3.880109 0
67
+ C C19 1 0.06982984 0.83502232 0.81082607 1 0 0.055678 0 3.628037 0 0 0.049434 0 3.876793 0 0 0.056625 0 3.879107 0 0 0.117318 0.0426 0 3.879333 0
68
+ C C20 1 0.83500611 0.06983246 0.31084271 1 0 0.055889 0 3.628451 0 0 0.049645 0 3.877212 0 0 0.056823 0 3.879529 0 0 0.117355 0.042804 0 3.879761 0
69
+ C C21 1 0.92969014 0.16479916 0.18845719 1 0 0.054631 0 3.630022 0 0 0.050626 0 3.877077 0 0 0.057578 0 3.879509 0 0 0.117968 0.043855 0 3.879645 0
70
+ C C22 1 0.47621507 0.62331744 0.69197316 1 0 0.073971 0 3.616204 0 0 0.041795 0 3.879626 0 0 0.054973 0 3.872984 0 0 0.05073 0.030985 0 3.888144 0
71
+ C C23 1 0.37639804 0.52381273 0.80802967 1 0 0.074429 0 3.615845 0 0 0.040901 0 3.879631 0 0 0.054277 0 3.872995 0 0 0.050051 0.029988 0 3.88809 0
72
+ C C24 1 0.52382011 0.37638598 0.30805251 1 0 0.074338 0 3.616137 0 0 0.04097 0 3.879774 0 0 0.054341 0 3.873138 0 0 0.050216 0.030072 0 3.888251 0
73
+ C C25 1 0.62333631 0.47620288 0.19199820 1 0 0.074062 0 3.615783 0 0 0.041869 0 3.879022 0 0 0.055039 0 3.872401 0 0 0.05058 0.031054 0 3.887516 0
74
+ N N26 1 0.37280323 0.82538187 0.63360300 1 0 -0.214729 0 3.366232 0 0 -0.178168 0 3.645074 0 0 -0.181537 0 3.650057 0 0 -0.359194 -0.177279 0 3.6428 0
75
+ N N27 1 0.17413357 0.62726222 0.86620559 1 0 -0.215992 0 3.366646 0 0 -0.178119 0 3.645495 0 0 -0.181641 0 3.650455 0 0 -0.359083 -0.177178 0 3.643198 0
76
+ N N28 1 0.62728481 0.17414223 0.36620389 1 0 -0.215989 0 3.367681 0 0 -0.178273 0 3.646604 0 0 -0.181768 0 3.651539 0 0 -0.359109 -0.177294 0 3.644297 0
77
+ N N29 1 0.82541414 0.37280881 0.13360225 1 0 -0.215153 0 3.366211 0 0 -0.178476 0 3.644875 0 0 -0.181874 0 3.649889 0 0 -0.359284 -0.177606 0 3.642574 0
78
+ O O30 1 0.20691288 0.20302481 0.50940439 1 0 -0.516239 0 2.073204 0 0 -0.490668 0 2.342744 0 0 -0.524757 0 2.334566 0 0 -0.301025 -0.466463 0 2.346605 0
79
+ O O31 1 0.79663829 0.79403548 0.99056480 1 0 -0.515625 0 2.073989 0 0 -0.489956 0 2.343527 0 0 -0.524069 0 2.335469 0 0 -0.301233 -0.465808 0 2.347262 0
80
+ O O32 1 0.79404969 0.79664900 0.49056170 1 0 -0.515686 0 2.074118 0 0 -0.490029 0 2.343633 0 0 -0.524103 0 2.335556 0 0 -0.301216 -0.465837 0 2.347382 0
81
+ O O33 1 0.20305329 0.20690524 0.00939785 1 0 -0.516381 0 2.072665 0 0 -0.490713 0 2.342164 0 0 -0.524842 0 2.334009 0 0 -0.301091 -0.466542 0 2.346003 0
82
+ O O34 1 0.86854630 0.22730995 0.59373874 1 0 -0.587061 0 2.026808 0 0 -0.538816 0 2.254313 0 0 -0.563868 0 2.245487 0 0 -0.298967 -0.521264 0 2.260825 0
83
+ O O35 1 0.77291032 0.13199096 0.90539863 1 0 -0.588636 0 2.028044 0 0 -0.54074 0 2.255469 0 0 -0.565982 0 2.246873 0 0 -0.299364 -0.522976 0 2.261706 0
84
+ O O36 1 0.13196671 0.77290816 0.40540893 1 0 -0.588568 0 2.028398 0 0 -0.540648 0 2.255819 0 0 -0.565885 0 2.247226 0 0 -0.299209 -0.522859 0 2.262063 0
85
+ O O37 1 0.22729917 0.86857419 0.09372604 1 0 -0.586973 0 2.026707 0 0 -0.538742 0 2.254314 0 0 -0.563796 0 2.245486 0 0 -0.29896 -0.521204 0 2.260805 0
86
+ O O38 1 0.55730281 0.08451507 0.66694313 1 0 -0.734623 0 2.053659 0 0 -0.707226 0 2.274894 0 0 -0.737905 0 2.256986 0 0 -0.547422 -0.684361 0 2.28512 0
87
+ O O39 1 0.91354142 0.44468693 0.83330785 1 0 -0.735288 0 2.054563 0 0 -0.707919 0 2.274547 0 0 -0.73862 0 2.256549 0 0 -0.548523 -0.685096 0 2.284892 0
88
+ O O40 1 0.44469849 0.91353457 0.33331505 1 0 -0.73534 0 2.054425 0 0 -0.707881 0 2.27458 0 0 -0.738542 0 2.256569 0 0 -0.548459 -0.685026 0 2.284921 0
89
+ O O41 1 0.08450898 0.55730598 0.16693505 1 0 -0.734788 0 2.053728 0 0 -0.707366 0 2.274988 0 0 -0.73808 0 2.257086 0 0 -0.547468 -0.684533 0 2.285224 0
qmof_database/relaxed_structures/qmof-35c8474.cif ADDED
@@ -0,0 +1,152 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgPH12C6N3Cl2O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.31800685
5
+ _cell_length_b 7.30239771
6
+ _cell_length_c 21.08890000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 103.16196131
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgPH12C6N3Cl2O
12
+ _chemical_formula_sum 'Hg4 P4 H48 C24 N12 Cl8 O4'
13
+ _cell_volume 1097.36448735
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Hg Hg0 1 0.43550790 0.53159482 0.59545590 1 0 0.786329 0 2.044862 0 0 0.636529 0 2.536045 0 0 0.686689 0 2.497323 0 0.827962 0 0.512665 0.601817 0 2.562292 0
50
+ Hg Hg1 1 0.56449223 0.96840816 0.09545543 1 0 0.786304 0 2.044822 0 0 0.636503 0 2.535984 0 0 0.686661 0 2.497266 0 0.827904 0 0.512672 0.60179 0 2.56223 0
51
+ Hg Hg2 1 0.56449383 0.46840576 0.40454410 1 0 0.786278 0 2.044839 0 0 0.636475 0 2.536017 0 0 0.68663 0 2.497295 0 0.827978 0 0.512651 0.601761 0 2.562263 0
52
+ Hg Hg3 1 0.43550741 0.03159524 0.90454410 1 0 0.786298 0 2.044833 0 0 0.636509 0 2.536018 0 0 0.686666 0 2.497295 0 0.827959 0 0.512662 0.601795 0 2.562265 0
53
+ P P4 1 0.10444863 0.80854887 0.65142516 1 0 0.991787 0 4.256764 0 0 0.906048 0 4.690009 0 0 0.936189 0 4.679483 0 2.534255 0 0.223819 0.885006 0 4.697026 0
54
+ P P5 1 0.89553396 0.69146114 0.15142611 1 0 0.991799 0 4.257139 0 0 0.906126 0 4.690379 0 0 0.936266 0 4.679855 0 2.533795 0 0.223898 0.885085 0 4.697396 0
55
+ P P6 1 0.89554900 0.19145171 0.34857437 1 0 0.991707 0 4.256848 0 0 0.906002 0 4.690065 0 0 0.936142 0 4.679541 0 2.534252 0 0.223835 0.884959 0 4.697084 0
56
+ P P7 1 0.10444846 0.30855069 0.84857484 1 0 0.991799 0 4.25657 0 0 0.906103 0 4.689796 0 0 0.936246 0 4.67927 0 2.534253 0 0.223832 0.885061 0 4.696817 0
57
+ H H8 1 0.89003388 0.56520959 0.59193177 1 0 0.121765 0 0.952555 0 0 0.134636 0 1.015349 0 0 0.136256 0 1.015247 0 0.09284 0 0.102666 0.133431 0 1.01557 0
58
+ H H9 1 0.10996593 0.93479199 0.09193130 1 0 0.121774 0 0.952573 0 0 0.134677 0 1.015371 0 0 0.136301 0 1.015259 0 0.092801 0 0.102695 0.133471 0 1.015592 0
59
+ H H10 1 0.10996616 0.43478959 0.40806870 1 0 0.121768 0 0.952512 0 0 0.134642 0 1.015315 0 0 0.136265 0 1.015203 0 0.092835 0 0.102677 0.133437 0 1.015537 0
60
+ H H11 1 0.89003612 0.06521000 0.90806823 1 0 0.121752 0 0.952561 0 0 0.134627 0 1.015341 0 0 0.136244 0 1.015249 0 0.092834 0 0.102679 0.133424 0 1.015561 0
61
+ H H12 1 0.83108250 0.55693036 0.67430307 1 0 0.127337 0 0.942839 0 0 0.135343 0 1.012767 0 0 0.137728 0 1.012158 0 0.099663 0 0.110544 0.133588 0 1.013312 0
62
+ H H13 1 0.16891626 0.94307263 0.17430212 1 0 0.127315 0 0.942872 0 0 0.135333 0 1.012805 0 0 0.13772 0 1.012197 0 0.099649 0 0.110544 0.133578 0 1.013348 0
63
+ H H14 1 0.16891722 0.44306741 0.32569740 1 0 0.127345 0 0.942838 0 0 0.135348 0 1.012765 0 0 0.137732 0 1.012156 0 0.099681 0 0.110561 0.133593 0 1.013315 0
64
+ H H15 1 0.83108306 0.05692937 0.82569693 1 0 0.127327 0 0.942857 0 0 0.135335 0 1.012775 0 0 0.13772 0 1.012166 0 0.099659 0 0.110546 0.133579 0 1.013318 0
65
+ H H16 1 0.25080452 0.08237319 0.58935649 1 0 0.110049 0 0.9688 0 0 0.117695 0 1.039923 0 0 0.11963 0 1.039152 0 0.087632 0 0.098141 0.116305 0 1.040545 0
66
+ H H17 1 0.74919431 0.41762921 0.08935696 1 0 0.11004 0 0.968825 0 0 0.117688 0 1.039953 0 0 0.119623 0 1.039181 0 0.087616 0 0.09813 0.116297 0 1.040575 0
67
+ H H18 1 0.74919552 0.91762599 0.41064351 1 0 0.110041 0 0.968796 0 0 0.11769 0 1.03992 0 0 0.119625 0 1.039148 0 0.087547 0 0.098134 0.116299 0 1.040542 0
68
+ H H19 1 0.25080670 0.58237419 0.91064304 1 0 0.110041 0 0.968787 0 0 0.117688 0 1.039913 0 0 0.11962 0 1.039145 0 0.087625 0 0.098139 0.116298 0 1.040536 0
69
+ H H20 1 0.14356929 0.88793074 0.54004192 1 0 0.123031 0 0.977313 0 0 0.129705 0 1.049743 0 0 0.132273 0 1.04862 0 0.116468 0 0.101902 0.127753 0 1.05075 0
70
+ H H21 1 0.85643019 0.61206943 0.04004192 1 0 0.12303 0 0.977381 0 0 0.12971 0 1.049808 0 0 0.132276 0 1.048689 0 0.116437 0 0.101904 0.127759 0 1.050813 0
71
+ H H22 1 0.85643212 0.11206844 0.45995761 1 0 0.123051 0 0.977342 0 0 0.129725 0 1.049771 0 0 0.132291 0 1.048651 0 0.116476 0 0.101912 0.127772 0 1.050777 0
72
+ H H23 1 0.14356953 0.38792834 0.95995761 1 0 0.123026 0 0.977321 0 0 0.129699 0 1.049759 0 0 0.132267 0 1.048635 0 0.116471 0 0.101894 0.127756 0 1.050758 0
73
+ H H24 1 0.99213762 0.86036191 0.75573169 1 0 0.122138 0 0.946205 0 0 0.133884 0 1.009927 0 0 0.135866 0 1.009629 0 0.08724 0 0.115129 0.13239 0 1.010265 0
74
+ H H25 1 0.00786018 0.63963686 0.25573074 1 0 0.122135 0 0.946254 0 0 0.133902 0 1.009963 0 0 0.13588 0 1.009673 0 0.087262 0 0.115124 0.132408 0 1.010301 0
75
+ H H26 1 0.00786515 0.13963727 0.24426879 1 0 0.122124 0 0.946243 0 0 0.133894 0 1.009924 0 0 0.135871 0 1.009633 0 0.087259 0 0.115132 0.132399 0 1.010264 0
76
+ H H27 1 0.99213745 0.36036373 0.74426784 1 0 0.122115 0 0.946228 0 0 0.133891 0 1.009919 0 0 0.135869 0 1.00963 0 0.087247 0 0.115122 0.132397 0 1.010258 0
77
+ H H28 1 0.15458880 0.06524094 0.72798913 1 0 0.135732 0 0.950611 0 0 0.143197 0 1.016159 0 0 0.14591 0 1.014938 0 0.129869 0 0.108546 0.141244 0 1.017156 0
78
+ H H29 1 0.84541044 0.43475724 0.22798771 1 0 0.135727 0 0.950605 0 0 0.143199 0 1.016167 0 0 0.145914 0 1.014946 0 0.129854 0 0.108542 0.141246 0 1.017164 0
79
+ H H30 1 0.84541502 0.93475683 0.27201134 1 0 0.135696 0 0.950602 0 0 0.143148 0 1.01618 0 0 0.145859 0 1.014962 0 0.129886 0 0.108546 0.141194 0 1.017177 0
80
+ H H31 1 0.15458719 0.56524334 0.77201134 1 0 0.135719 0 0.950615 0 0 0.143191 0 1.016191 0 0 0.145906 0 1.014968 0 0.129876 0 0.108555 0.141237 0 1.017189 0
81
+ H H32 1 0.81507777 0.80670795 0.52549920 1 0 0.078255 0 0.925656 0 0 0.088961 0 0.995221 0 0 0.08912 0 0.995172 0 0.084321 0 0.113099 0.088745 0 0.995403 0
82
+ H H33 1 0.18492067 0.69329363 0.02549825 1 0 0.078217 0 0.925635 0 0 0.088921 0 0.995201 0 0 0.089078 0 0.995154 0 0.084582 0 0.113078 0.088706 0 0.995382 0
83
+ H H34 1 0.18492259 0.19329263 0.47450175 1 0 0.078244 0 0.925639 0 0 0.088956 0 0.995189 0 0 0.089115 0 0.995143 0 0.084478 0 0.113087 0.088741 0 0.995371 0
84
+ H H35 1 0.81507833 0.30670696 0.97450128 1 0 0.078227 0 0.925663 0 0 0.088938 0 0.99522 0 0 0.089096 0 0.995172 0 0.084474 0 0.113084 0.088722 0 0.995402 0
85
+ H H36 1 0.67047030 0.95490572 0.55595645 1 0 0.074574 0 0.916393 0 0 0.085578 0 0.983845 0 0 0.085951 0 0.983195 0 0.056286 0 0.112862 0.085264 0 0.984368 0
86
+ H H37 1 0.32952845 0.54509727 0.05595550 1 0 0.074571 0 0.916399 0 0 0.085588 0 0.983829 0 0 0.085958 0 0.983185 0 0.056316 0 0.112871 0.085273 0 0.984349 0
87
+ H H38 1 0.32953006 0.04509486 0.44404450 1 0 0.074553 0 0.916409 0 0 0.08556 0 0.983853 0 0 0.085927 0 0.983217 0 0.05641 0 0.112854 0.085246 0 0.984377 0
88
+ H H39 1 0.67047086 0.45490473 0.94404402 1 0 0.074562 0 0.916399 0 0 0.085574 0 0.983838 0 0 0.085942 0 0.983199 0 0.056288 0 0.112864 0.08526 0 0.984361 0
89
+ H H40 1 0.05261960 0.25368867 0.64482358 1 0 0.064036 0 0.932129 0 0 0.077426 0 1.001095 0 0 0.077519 0 1.000248 0 0.072886 0 0.108669 0.077283 0 1.001813 0
90
+ H H41 1 0.94738300 0.24631232 0.14482405 1 0 0.064033 0 0.932152 0 0 0.077435 0 1.001123 0 0 0.077527 0 1.000278 0 0.072894 0 0.108671 0.077292 0 1.001842 0
91
+ H H42 1 0.94738317 0.74631051 0.35517595 1 0 0.064072 0 0.932131 0 0 0.077457 0 1.0011 0 0 0.077552 0 1.000255 0 0.072908 0 0.108681 0.077314 0 1.001819 0
92
+ H H43 1 0.05261768 0.75368967 0.85517595 1 0 0.064076 0 0.932116 0 0 0.077471 0 1.001072 0 0 0.077564 0 1.000228 0 0.072899 0 0.10868 0.077328 0 1.001791 0
93
+ H H44 1 0.80743585 0.21252317 0.62554472 1 0 0.069713 0 0.942779 0 0 0.077388 0 1.019007 0 0 0.077783 0 1.018527 0 0.074348 0 0.105728 0.077057 0 1.019475 0
94
+ H H45 1 0.19256844 0.28747923 0.12554519 1 0 0.069731 0 0.942748 0 0 0.077426 0 1.018967 0 0 0.077821 0 1.018489 0 0.074329 0 0.105726 0.077096 0 1.019435 0
95
+ H H46 1 0.19256692 0.78747601 0.37445528 1 0 0.06974 0 0.94276 0 0 0.077417 0 1.018981 0 0 0.077814 0 1.018505 0 0.074308 0 0.105732 0.077086 0 1.01945 0
96
+ H H47 1 0.80743361 0.71252276 0.87445528 1 0 0.069742 0 0.942766 0 0 0.077423 0 1.018979 0 0 0.077819 0 1.018502 0 0.074324 0 0.105736 0.077093 0 1.019447 0
97
+ H H48 1 0.67669556 0.78282518 0.71913756 1 0 0.088131 0 0.921419 0 0 0.097859 0 0.989228 0 0 0.099126 0 0.987866 0 0.095402 0 0.111978 0.096856 0 0.990398 0
98
+ H H49 1 0.32330151 0.71717640 0.21913708 1 0 0.088153 0 0.921413 0 0 0.097883 0 0.989219 0 0 0.099149 0 0.987859 0 0.095409 0 0.111969 0.096881 0 0.990389 0
99
+ H H50 1 0.32330754 0.21717540 0.28086339 1 0 0.088155 0 0.921421 0 0 0.097869 0 0.989251 0 0 0.099112 0 0.987915 0 0.095416 0 0.112002 0.096869 0 0.990419 0
100
+ H H51 1 0.67669612 0.28282419 0.78086292 1 0 0.08814 0 0.921406 0 0 0.097877 0 0.989207 0 0 0.099144 0 0.987845 0 0.095405 0 0.111965 0.096875 0 0.990379 0
101
+ H H52 1 0.59063443 0.94055665 0.66898890 1 0 0.08289 0 0.929031 0 0 0.090743 0 1.001475 0 0 0.091658 0 1.000309 0 0.108967 0 0.111737 0.090029 0 1.002424 0
102
+ H H53 1 0.40936674 0.55944493 0.16898937 1 0 0.082903 0 0.929031 0 0 0.090755 0 1.001486 0 0 0.091671 0 1.000315 0 0.109026 0 0.111737 0.09004 0 1.002437 0
103
+ H H54 1 0.40936866 0.05944393 0.33101157 1 0 0.08289 0 0.928974 0 0 0.09074 0 1.001428 0 0 0.091652 0 1.000258 0 0.108993 0 0.111743 0.090027 0 1.002379 0
104
+ H H55 1 0.59063194 0.44055425 0.83101110 1 0 0.082885 0 0.929049 0 0 0.090738 0 1.001509 0 0 0.091651 0 1.000335 0 0.109012 0 0.111737 0.090023 0 1.002462 0
105
+ C C56 1 0.87761287 0.65116337 0.63387754 1 0 -0.302073 0 3.608252 0 0 -0.339987 0 3.853717 0 0 -0.343414 0 3.865177 0 -0.247019 0 -0.088018 -0.337549 0 3.846027 0
106
+ C C57 1 0.12238589 0.84883962 0.13387706 1 0 -0.302055 0 3.608136 0 0 -0.340061 0 3.853674 0 0 -0.343491 0 3.865142 0 -0.246562 0 -0.088079 -0.337623 0 3.845984 0
107
+ C C58 1 0.12238854 0.34883581 0.36612294 1 0 -0.302024 0 3.608179 0 0 -0.339956 0 3.853658 0 0 -0.343381 0 3.865124 0 -0.247012 0 -0.088037 -0.337525 0 3.845978 0
108
+ C C59 1 0.87761343 0.15116237 0.86612246 1 0 -0.302052 0 3.60824 0 0 -0.339954 0 3.853683 0 0 -0.343382 0 3.865143 0 -0.247017 0 -0.088025 -0.337515 0 3.845992 0
109
+ C C60 1 0.12659316 0.96647864 0.58325897 1 0 -0.297992 0 3.645419 0 0 -0.330146 0 3.884353 0 0 -0.333767 0 3.894792 0 -0.253265 0 -0.085506 -0.327539 0 3.877252 0
110
+ C C61 1 0.87340601 0.53352013 0.08325849 1 0 -0.298092 0 3.645459 0 0 -0.330244 0 3.884328 0 0 -0.333864 0 3.89477 0 -0.253317 0 -0.085564 -0.327634 0 3.877218 0
111
+ C C62 1 0.87340793 0.03351913 0.41674151 1 0 -0.298035 0 3.645365 0 0 -0.330209 0 3.884317 0 0 -0.33383 0 3.894756 0 -0.253238 0 -0.085546 -0.327599 0 3.87721 0
112
+ C C63 1 0.12659267 0.46647905 0.91674103 1 0 -0.29794 0 3.645374 0 0 -0.330109 0 3.884318 0 0 -0.333729 0 3.894755 0 -0.253252 0 -0.085481 -0.327512 0 3.877213 0
113
+ C C64 1 0.03569443 0.95084978 0.71424256 1 0 -0.291095 0 3.620592 0 0 -0.324574 0 3.86721 0 0 -0.327987 0 3.876084 0 -0.272092 0 -0.078355 -0.322131 0 3.861143 0
114
+ C C65 1 0.96430473 0.54914898 0.21424162 1 0 -0.291154 0 3.620498 0 0 -0.324716 0 3.867196 0 0 -0.328133 0 3.876084 0 -0.271768 0 -0.078418 -0.32227 0 3.861125 0
115
+ C C66 1 0.96431075 0.04914799 0.28575838 1 0 -0.291024 0 3.620492 0 0 -0.324535 0 3.867103 0 0 -0.327943 0 3.875982 0 -0.271968 0 -0.078379 -0.322092 0 3.861034 0
116
+ C C67 1 0.03569258 0.45085020 0.78575791 1 0 -0.291036 0 3.620576 0 0 -0.324612 0 3.867281 0 0 -0.328029 0 3.876168 0 -0.272083 0 -0.078372 -0.322167 0 3.861213 0
117
+ C C68 1 0.78926655 0.89074346 0.56631403 1 0 0.05821 0 3.642228 0 0 -0.010652 0 3.901454 0 0 -0.002315 0 3.912931 0 0.579802 0 0.013714 -0.016303 0 3.893453 0
118
+ C C69 1 0.21073253 0.60926094 0.06631403 1 0 0.058286 0 3.642155 0 0 -0.010578 0 3.901377 0 0 -0.002231 0 3.912833 0 0.579468 0 0.013744 -0.016226 0 3.89337 0
119
+ C C70 1 0.21073518 0.10925713 0.43368644 1 0 0.058188 0 3.642239 0 0 -0.010669 0 3.901466 0 0 -0.002321 0 3.912913 0 0.579467 0 0.013717 -0.016322 0 3.893467 0
120
+ C C71 1 0.78926574 0.39074246 0.93368644 1 0 0.058257 0 3.642218 0 0 -0.010621 0 3.901483 0 0 -0.002275 0 3.912935 0 0.579614 0 0.013704 -0.016274 0 3.893483 0
121
+ C C72 1 0.92461923 0.14527395 0.63506679 1 0 0.065588 0 3.656307 0 0 -0.004127 0 3.922902 0 0 0.004419 0 3.932351 0 0.543598 0 0.015463 -0.009983 0 3.916301 0
122
+ C C73 1 0.07538032 0.35472564 0.13506631 1 0 0.065539 0 3.656293 0 0 -0.004261 0 3.922986 0 0 0.004282 0 3.93244 0 0.544013 0 0.015433 -0.010115 0 3.916379 0
123
+ C C74 1 0.07538355 0.85472523 0.36493369 1 0 0.065475 0 3.656373 0 0 -0.004253 0 3.922928 0 0 0.004281 0 3.932398 0 0.544007 0 0.015455 -0.010109 0 3.916323 0
124
+ C C75 1 0.92461699 0.64527354 0.86493321 1 0 0.065509 0 3.656438 0 0 -0.004227 0 3.923022 0 0 0.00431 0 3.932483 0 0.544012 0 0.015454 -0.010084 0 3.91642 0
125
+ C C76 1 0.71022986 0.87706100 0.67816529 1 0 0.061675 0 3.614827 0 0 -0.008738 0 3.87918 0 0 -0.00042 0 3.888696 0 0.543197 0 0.013569 -0.014395 0 3.872519 0
126
+ C C77 1 0.28976963 0.62293917 0.17816482 1 0 0.061566 0 3.614926 0 0 -0.008862 0 3.879273 0 0 -0.000542 0 3.88879 0 0.543159 0 0.013543 -0.014528 0 3.872632 0
127
+ C C78 1 0.28977292 0.12293818 0.32183518 1 0 0.061646 0 3.614779 0 0 -0.008819 0 3.879198 0 0 -0.000476 0 3.888707 0 0.543143 0 0.013522 -0.014472 0 3.872517 0
128
+ C C79 1 0.71022800 0.37706141 0.82183471 1 0 0.061636 0 3.614829 0 0 -0.008831 0 3.879239 0 0 -0.000505 0 3.888747 0 0.543149 0 0.013535 -0.014487 0 3.872572 0
129
+ N N80 1 0.73445542 0.76223751 0.62138898 1 0 -0.205113 0 3.218992 0 0 -0.107722 0 3.450733 0 0 -0.128964 0 3.475546 0 -0.941916 0 -0.315593 -0.092885 0 3.43323 0
130
+ N N81 1 0.26554029 0.73776407 0.12138945 1 0 -0.205145 0 3.219071 0 0 -0.107749 0 3.450823 0 0 -0.128994 0 3.47564 0 -0.941886 0 -0.315617 -0.092909 0 3.433318 0
131
+ N N82 1 0.26554494 0.23776307 0.37861102 1 0 -0.205101 0 3.219014 0 0 -0.107702 0 3.450741 0 0 -0.128945 0 3.475552 0 -0.941888 0 -0.315581 -0.092863 0 3.433242 0
132
+ N N83 1 0.73445598 0.26223651 0.87861102 1 0 -0.205067 0 3.218908 0 0 -0.107685 0 3.450689 0 0 -0.128927 0 3.475502 0 -0.941903 0 -0.315547 -0.092846 0 3.433185 0
133
+ N N84 1 0.95525155 0.04040044 0.57808468 1 0 -0.20834 0 3.192664 0 0 -0.139165 0 3.448763 0 0 -0.154355 0 3.467956 0 -0.983101 0 -0.333711 -0.128191 0 3.434983 0
134
+ N N85 1 0.04474864 0.45960196 0.07808563 1 0 -0.208241 0 3.192662 0 0 -0.139042 0 3.448767 0 0 -0.154232 0 3.467962 0 -0.983052 0 -0.333667 -0.128068 0 3.434985 0
135
+ N N86 1 0.04475186 0.95960155 0.42191485 1 0 -0.208219 0 3.192707 0 0 -0.139041 0 3.448803 0 0 -0.154228 0 3.467999 0 -0.983092 0 -0.33368 -0.128068 0 3.435023 0
136
+ N N87 1 0.95524899 0.54039862 0.92191437 1 0 -0.208381 0 3.19278 0 0 -0.139201 0 3.448889 0 0 -0.15439 0 3.468082 0 -0.983036 0 -0.333713 -0.128227 0 3.435112 0
137
+ N N88 1 0.87582780 0.02621732 0.69175870 1 0 -0.21858 0 3.186586 0 0 -0.153459 0 3.45268 0 0 -0.168546 0 3.471145 0 -1.011117 0 -0.334227 -0.142491 0 3.439308 0
138
+ N N89 1 0.12417448 0.47378227 0.19175870 1 0 -0.218545 0 3.186552 0 0 -0.153358 0 3.45264 0 0 -0.16844 0 3.471097 0 -1.011549 0 -0.334202 -0.14239 0 3.439268 0
139
+ N N90 1 0.12417634 0.97378186 0.30824178 1 0 -0.218606 0 3.186583 0 0 -0.153382 0 3.452578 0 0 -0.168466 0 3.471038 0 -1.011584 0 -0.334228 -0.142409 0 3.4392 0
140
+ N N91 1 0.87582588 0.52621832 0.80824130 1 0 -0.218578 0 3.186626 0 0 -0.153369 0 3.452669 0 0 -0.16845 0 3.47113 0 -1.011573 0 -0.334199 -0.1424 0 3.439298 0
141
+ Cl Cl92 1 0.31360475 0.63640786 0.49876760 1 0 -0.476103 0 1.047986 0 0 -0.414024 0 1.344038 0 0 -0.431911 0 1.32275 0 -0.507753 0 -0.248756 -0.401897 0 1.358677 0
142
+ Cl Cl93 1 0.68639538 0.86359513 0.99876760 1 0 -0.476063 0 1.047999 0 0 -0.413993 0 1.344057 0 0 -0.431876 0 1.322771 0 -0.507739 0 -0.248738 -0.401867 0 1.358696 0
143
+ Cl Cl94 1 0.68639698 0.36359272 0.50123288 1 0 -0.476088 0 1.047996 0 0 -0.414004 0 1.344041 0 0 -0.43189 0 1.322755 0 -0.507753 0 -0.248741 -0.401877 0 1.358679 0
144
+ Cl Cl95 1 0.31360426 0.13640827 0.00123240 1 0 -0.476088 0 1.047993 0 0 -0.414005 0 1.344036 0 0 -0.43189 0 1.322749 0 -0.507742 0 -0.248745 -0.401878 0 1.358675 0
145
+ Cl Cl96 1 0.46589164 0.30270727 0.67413711 1 0 -0.44739 0 0.971276 0 0 -0.378648 0 1.236607 0 0 -0.395834 0 1.218735 0 -0.504088 0 -0.23707 -0.367385 0 1.249215 0
146
+ Cl Cl97 1 0.53410824 0.19729372 0.17413758 1 0 -0.447372 0 0.971252 0 0 -0.378636 0 1.236592 0 0 -0.395821 0 1.21872 0 -0.504006 0 -0.237063 -0.367375 0 1.2492 0
147
+ Cl Cl98 1 0.53410977 0.69729190 0.32586289 1 0 -0.447389 0 0.971259 0 0 -0.378638 0 1.236577 0 0 -0.395815 0 1.218697 0 -0.504083 0 -0.237074 -0.367375 0 1.249187 0
148
+ Cl Cl99 1 0.46589108 0.80270827 0.82586289 1 0 -0.447392 0 0.971271 0 0 -0.378648 0 1.2366 0 0 -0.395832 0 1.218728 0 -0.504085 0 -0.237076 -0.367385 0 1.24921 0
149
+ O O100 1 0.26275789 0.71372520 0.66600724 1 0 -0.714553 0 1.950546 0 0 -0.643758 0 2.211189 0 0 -0.668611 0 2.197096 0 -1.414395 0 -0.358989 -0.626026 0 2.220218 0
150
+ O O101 1 0.73724892 0.78626513 0.16600676 1 0 -0.714468 0 1.951307 0 0 -0.643672 0 2.211917 0 0 -0.668525 0 2.197837 0 -1.414662 0 -0.358948 -0.625943 0 2.220946 0
151
+ O O102 1 0.73724761 0.28627398 0.33399229 1 0 -0.714473 0 1.950744 0 0 -0.643693 0 2.211377 0 0 -0.668546 0 2.197285 0 -1.414413 0 -0.358975 -0.625964 0 2.220404 0
152
+ O O103 1 0.26275740 0.21372561 0.83399182 1 0 -0.714573 0 1.950373 0 0 -0.643791 0 2.211004 0 0 -0.668648 0 2.196918 0 -1.414385 0 -0.35902 -0.626061 0 2.220033 0
qmof_database/relaxed_structures/qmof-362bef5.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuSiH16C24(N2F5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.09568280
5
+ _cell_length_b 13.55387340
6
+ _cell_length_c 13.55383674
7
+ _cell_angle_alpha 89.62194300
8
+ _cell_angle_beta 85.92375675
9
+ _cell_angle_gamma 85.92512887
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuSiH16C24(N2F5)2
12
+ _chemical_formula_sum 'Cu1 Si1 H16 C24 N4 F10'
13
+ _cell_volume 1479.71936699
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.49999229 0.49999753 0.49999802 1 1.110905 0.565929 0.784539 0.685908 0.729817 2.29195 0.563
35
+ Si Si1 1 0.99998928 0.49999647 0.50000012 1 3.180166 -0.000175 0.245281 1.729192 -0.00032 3.937172 0.0
36
+ H H2 1 0.26191483 0.49999055 0.34343553 1 0.220028 0.002198 0.121719 0.110861 0.001055 1.042039 0.002
37
+ H H3 1 0.26833092 0.49986168 0.16214314 1 0.131749 0.001003 0.110567 0.124905 0.000538 1.014261 0.001
38
+ H H4 1 0.80486832 0.50003470 0.15752833 1 0.112735 0.001147 0.113533 0.12501 0.000617 0.991241 0.001
39
+ H H5 1 0.77623836 0.49997787 0.34044342 1 0.193854 0.00227 0.122532 0.111979 0.001077 1.036776 0.002
40
+ H H6 1 0.19512022 0.49997885 0.84247409 1 0.112593 0.001147 0.113527 0.125144 0.000617 0.991133 0.001
41
+ H H7 1 0.73165383 0.50013191 0.83785069 1 0.131596 0.001003 0.110546 0.124847 0.000538 1.014396 0.001
42
+ H H8 1 0.73806744 0.49999268 0.65655698 1 0.220096 0.002198 0.12177 0.110918 0.001055 1.042006 0.002
43
+ H H9 1 0.22374042 0.50001349 0.65956100 1 0.193721 0.00227 0.122511 0.111902 0.001077 1.036862 0.002
44
+ H H10 1 0.26191576 0.34343233 0.49999953 1 0.220238 0.002198 0.121737 0.110882 0.001054 1.041951 0.002
45
+ H H11 1 0.26833446 0.16213961 0.49986064 1 0.131738 0.001003 0.110566 0.124927 0.000538 1.014223 0.001
46
+ H H12 1 0.80486178 0.15752918 0.50003398 1 0.11282 0.001147 0.113551 0.12508 0.000617 0.991172 0.001
47
+ H H13 1 0.77624302 0.34044166 0.49997952 1 0.193802 0.00227 0.122531 0.111949 0.001078 1.036768 0.002
48
+ H H14 1 0.19512867 0.84246809 0.49997141 1 0.112723 0.001147 0.113528 0.125098 0.000617 0.991226 0.001
49
+ H H15 1 0.73166262 0.83785472 0.50012826 1 0.131885 0.001003 0.110526 0.124802 0.000538 1.014363 0.001
50
+ H H16 1 0.73807626 0.65656273 0.49999178 1 0.220025 0.002197 0.121807 0.110974 0.001054 1.042032 0.002
51
+ H H17 1 0.22374872 0.65955562 0.50001769 1 0.193654 0.002271 0.122523 0.111931 0.001078 1.036785 0.002
52
+ C C18 1 0.37988256 0.50000245 0.29947879 1 0.430501 -0.000854 0.053273 0.09918 -0.001333 3.899562 -0.001
53
+ C C19 1 0.38480392 0.49993312 0.19694228 1 -0.045306 0.006293 -0.078696 -0.153204 0.004229 3.914187 0.005
54
+ C C20 1 0.53882091 0.49998560 0.14165985 1 0.014942 -0.003409 -0.000124 0.06303 -0.00381 4.061178 -0.002
55
+ C C21 1 0.68174451 0.50001664 0.19518361 1 -0.066161 0.006407 -0.078808 -0.154904 0.004217 3.91629 0.005
56
+ C C22 1 0.66701568 0.50000035 0.29786254 1 0.49986 -0.00092 0.054993 0.102438 -0.001224 3.896546 0.0
57
+ C C23 1 0.55796491 0.49998179 0.03407076 1 0.463033 -0.001054 0.096708 0.112853 -0.001215 4.012121 0.0
58
+ C C24 1 0.44202666 0.50002732 0.96592640 1 0.561709 -0.00103 0.096803 0.11306 -0.001212 4.012071 0.0
59
+ C C25 1 0.31824552 0.49998433 0.80481882 1 -0.066223 0.006408 -0.078822 -0.15521 0.004217 3.91627 0.005
60
+ C C26 1 0.46116641 0.50001760 0.85833751 1 0.014841 -0.003408 -4.5e-05 0.06314 -0.003809 4.061122 -0.002
61
+ C C27 1 0.61518145 0.50006564 0.80305445 1 -0.044732 0.006293 -0.078711 -0.153136 0.00423 3.914171 0.005
62
+ C C28 1 0.62009981 0.49999040 0.70051440 1 0.430391 -0.000855 0.053219 0.09904 -0.001334 3.899734 -0.001
63
+ C C29 1 0.33296800 0.49999175 0.70213577 1 0.499746 -0.00092 0.054955 0.102591 -0.001225 3.896374 0.0
64
+ C C30 1 0.37988465 0.29947386 0.50000514 1 0.43015 -0.000855 0.053263 0.099152 -0.001333 3.899679 -0.001
65
+ C C31 1 0.38480733 0.19694246 0.49993164 1 -0.045365 0.006292 -0.078659 -0.153209 0.004228 3.914324 0.005
66
+ C C32 1 0.53882170 0.14165963 0.49998491 1 0.015049 -0.00341 -0.000113 0.06306 -0.003811 4.060956 -0.002
67
+ C C33 1 0.68173798 0.19518648 0.50002003 1 -0.066364 0.006407 -0.078859 -0.155059 0.004217 3.916337 0.005
68
+ C C34 1 0.66701293 0.29786100 0.50000427 1 0.499877 -0.000921 0.055015 0.102557 -0.001225 3.89651 0.0
69
+ C C35 1 0.55796692 0.03407054 0.49997974 1 0.463469 -0.001051 0.0967 0.11297 -0.001211 4.011773 0.0
70
+ C C36 1 0.44202872 0.96592526 0.50001438 1 0.561409 -0.001035 0.096676 0.112786 -0.001217 4.012041 0.0
71
+ C C37 1 0.31825099 0.80481302 0.49998172 1 -0.066149 0.006408 -0.078813 -0.155146 0.004218 3.916395 0.005
72
+ C C38 1 0.46117401 0.85833543 0.50001290 1 0.014846 -0.003409 -0.000146 0.063067 -0.00381 4.061092 -0.002
73
+ C C39 1 0.61518912 0.80305704 0.50006021 1 -0.045188 0.006293 -0.078649 -0.153013 0.004229 3.91411 0.005
74
+ C C40 1 0.62011151 0.70051750 0.49998824 1 0.430376 -0.000855 0.053159 0.099018 -0.001334 3.899604 -0.001
75
+ C C41 1 0.33297783 0.70213407 0.49999226 1 0.499854 -0.000922 0.054997 0.102671 -0.001226 3.896541 0.0
76
+ N N42 1 0.51821559 0.50004357 0.34930458 1 -1.206576 0.096023 -0.334847 -0.215128 0.064135 3.57627 0.085
77
+ N N43 1 0.48176668 0.49995001 0.65069304 1 -1.206428 0.09602 -0.334786 -0.215063 0.064133 3.576261 0.085
78
+ N N44 1 0.51821721 0.34930440 0.50004507 1 -1.206346 0.096023 -0.334884 -0.215202 0.064135 3.576105 0.085
79
+ N N45 1 0.48177216 0.65069214 0.49994856 1 -1.206401 0.096017 -0.334783 -0.215217 0.064131 3.576209 0.085
80
+ F F46 1 0.21451560 0.50070999 0.50071959 1 -0.841447 -0.001669 -0.204462 -0.535555 -0.001811 1.329626 -0.001
81
+ F F47 1 0.78546071 0.49928138 0.49928272 1 -0.841603 -0.001668 -0.204352 -0.535452 -0.001811 1.329735 -0.001
82
+ F F48 1 0.99999615 0.58956425 0.41044281 1 -0.831157 0.00017 -0.258427 -0.551117 0.000166 1.053738 0.0
83
+ F F49 1 0.99997508 0.41042794 0.58955552 1 -0.831205 0.00017 -0.258398 -0.551113 0.000166 1.053808 0.0
84
+ F F50 1 0.02234075 0.41057409 0.41056491 1 -0.831072 0.00017 -0.258365 -0.551291 0.000166 1.053622 0.0
85
+ F F51 1 0.97763787 0.58941875 0.58943582 1 -0.831016 0.00017 -0.258429 -0.551365 0.000166 1.053575 0.0
86
+ F F52 1 0.71953246 0.49988291 0.99703722 1 -0.618909 0.000113 -0.077745 -0.111887 8.2e-05 1.393116 0.0
87
+ F F53 1 0.28045973 0.50013138 0.00296136 1 -0.618852 0.000114 -0.077778 -0.111961 8.2e-05 1.393269 0.0
88
+ F F54 1 0.71953330 0.99703903 0.49989449 1 -0.618892 0.000114 -0.0777 -0.111872 8.2e-05 1.392988 0.0
89
+ F F55 1 0.28046348 0.00295751 0.50010105 1 -0.618987 0.000113 -0.077652 -0.111816 8.2e-05 1.393154 0.0
qmof_database/relaxed_structures/qmof-363ec40.cif ADDED
@@ -0,0 +1,130 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2CoH32C32(NO5)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.87004900
5
+ _cell_length_b 10.06744067
6
+ _cell_length_c 13.31084492
7
+ _cell_angle_alpha 84.10389126
8
+ _cell_angle_beta 79.67665928
9
+ _cell_angle_gamma 78.72659028
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2CoH32C32(NO5)4
12
+ _chemical_formula_sum 'Zn2 Co1 H32 C32 N4 O20'
13
+ _cell_volume 886.06132711
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hse06_10hf_ddec_charge
28
+ _atom_site_hse06_10hf_ddec_spin_density
29
+ _atom_site_hse06_10hf_ddec_sum_bond_order
30
+ _atom_site_hse06_10hf_magmom
31
+ _atom_site_hse06_ddec_charge
32
+ _atom_site_hse06_ddec_spin_density
33
+ _atom_site_hse06_ddec_sum_bond_order
34
+ _atom_site_hse06_magmom
35
+ _atom_site_pbe_cm5_charge
36
+ _atom_site_pbe_ddec_charge
37
+ _atom_site_pbe_ddec_spin_density
38
+ _atom_site_pbe_ddec_sum_bond_order
39
+ _atom_site_pbe_magmom
40
+ Zn Zn0 1 0.66923709 0.53118976 0.61438517 1 0.921803 -8e-06 2.240606 0.0 0.969423 -5e-06 2.181718 0.0 0.696396 0.888467 -9e-06 2.280906 0.0
41
+ Zn Zn1 1 0.33076307 0.46880748 0.38561571 1 0.921879 -8e-06 2.240627 0.0 0.969495 -5e-06 2.181738 0.0 0.696432 0.888542 -9e-06 2.28093 0.0
42
+ Co Co2 1 0.50000644 0.50000153 0.99999869 1 0.940826 -1.010024 2.559573 -0.953 1.041319 -1.005019 2.459079 -0.954 0.563957 0.871793 -1.014174 2.629486 -0.952
43
+ H H3 1 0.94339000 0.54686509 0.72758891 1 0.400858 2e-06 0.93474 0.0 0.413026 3e-06 0.917214 0.0 0.288803 0.392302 -1e-06 0.947022 0.0
44
+ H H4 1 0.05661558 0.45313311 0.27240898 1 0.400839 2e-06 0.934767 0.0 0.413007 3e-06 0.91724 0.0 0.288789 0.39228 -1e-06 0.947052 0.0
45
+ H H5 1 0.72225112 0.62560391 0.77302512 1 0.404739 7e-06 0.927301 0.0 0.416108 5.4e-05 0.910885 0.0 0.289641 0.396703 -6.3e-05 0.938865 0.0
46
+ H H6 1 0.27775093 0.37439630 0.22697296 1 0.404632 7e-06 0.927449 0.0 0.415999 5.4e-05 0.911033 0.0 0.289598 0.396594 -6.3e-05 0.939012 0.0
47
+ H H7 1 0.56559389 0.72764735 0.91772674 1 0.376758 0.000309 0.97957 0.0 0.389487 0.000349 0.961532 0.0 0.285495 0.367826 0.000267 0.992254 0.0
48
+ H H8 1 0.43441958 0.27235515 0.08227277 1 0.376583 0.000309 0.979804 0.0 0.389312 0.00035 0.961766 0.0 0.285427 0.367648 0.000267 0.992491 0.0
49
+ H H9 1 0.42118570 0.68990456 0.84016886 1 0.399666 -0.0004 0.8779 0.0 0.40932 -0.000221 0.867439 0.0 0.321974 0.392824 -0.000531 0.885347 -0.001
50
+ H H10 1 0.57882446 0.31010009 0.15983381 1 0.399729 -0.0004 0.877769 0.0 0.40938 -0.000221 0.867311 0.0 0.321975 0.392883 -0.000531 0.885217 -0.001
51
+ H H11 1 0.15057944 0.64656472 0.04892374 1 0.416388 -0.000281 0.906456 0.0 0.42743 -0.000306 0.890551 -0.001 0.311529 0.408797 -0.000212 0.917362 0.0
52
+ H H12 1 0.84942943 0.35343762 0.95107407 1 0.416405 -0.000281 0.906443 0.0 0.427447 -0.000305 0.890536 -0.001 0.311554 0.408813 -0.000212 0.91735 0.0
53
+ H H13 1 0.14514387 0.55682953 0.95681077 1 0.414482 -0.000511 0.861088 -0.001 0.423977 -0.000568 0.851429 -0.001 0.33082 0.407728 -0.000334 0.867866 0.0
54
+ H H14 1 0.85486578 0.44316581 0.04318998 1 0.414541 -0.000511 0.860882 -0.001 0.424008 -0.000568 0.851271 -0.001 0.330848 0.407789 -0.000334 0.867653 0.0
55
+ H H15 1 0.12739432 0.96803755 0.75562416 1 0.293629 -2.4e-05 0.903795 0.0 0.299151 -1.4e-05 0.901094 0.0 0.331266 0.28979 -3.5e-05 0.905581 0.0
56
+ H H16 1 0.87260358 0.03195891 0.24438234 1 0.293672 -2.4e-05 0.903862 0.0 0.299192 -1.4e-05 0.901163 0.0 0.331251 0.289836 -3.5e-05 0.905645 0.0
57
+ H H17 1 0.56719460 0.01149107 0.56867395 1 0.110665 1.7e-05 1.043715 0.0 0.114014 8e-06 1.040951 0.0 0.103328 0.108067 3.2e-05 1.046073 0.0
58
+ H H18 1 0.43280219 0.98850709 0.43132572 1 0.110626 1.7e-05 1.043783 0.0 0.113976 8e-06 1.041007 0.0 0.103305 0.108024 3.2e-05 1.046143 0.0
59
+ H H19 1 0.61896427 0.88128871 0.73316991 1 0.106503 -0.000257 1.023825 0.0 0.110229 -0.000181 1.020991 0.0 0.098728 0.103803 -0.000349 1.025777 0.0
60
+ H H20 1 0.38103888 0.11871368 0.26683081 1 0.106454 -0.000257 1.023848 0.0 0.110183 -0.000181 1.02101 0.0 0.098698 0.103748 -0.000349 1.0258 0.0
61
+ H H21 1 0.54485942 0.00598961 0.89427576 1 0.113647 -1.6e-05 1.03204 0.0 0.117261 -1.3e-05 1.029328 0.0 0.101892 0.110783 1e-06 1.034554 0.0
62
+ H H22 1 0.45514150 0.99401469 0.10572275 1 0.113626 -1.6e-05 1.032002 0.0 0.11724 -1.3e-05 1.02929 0.0 0.1019 0.110761 1e-06 1.034514 0.0
63
+ H H23 1 0.82212170 0.31669713 0.75380041 1 0.111019 3e-05 1.041259 0.0 0.115293 2.4e-05 1.036879 0.0 0.124428 0.107732 4.2e-05 1.04473 0.0
64
+ H H24 1 0.17789412 0.68330354 0.24620280 1 0.111069 3e-05 1.041228 0.0 0.115361 2.4e-05 1.036825 0.0 0.124465 0.107781 4.2e-05 1.044691 0.0
65
+ H H25 1 0.18168939 0.99186237 0.57763119 1 0.127503 7e-06 1.008745 0.0 0.130924 4e-06 1.005944 0.0 0.11362 0.125018 1.4e-05 1.010804 0.0
66
+ H H26 1 0.81830512 0.00813257 0.42236609 1 0.127416 7e-06 1.008795 0.0 0.130838 4e-06 1.005992 0.0 0.113557 0.124929 1.4e-05 1.010854 0.0
67
+ H H27 1 0.10409929 0.13458906 0.41957139 1 0.116173 1.2e-05 1.009025 0.0 0.118411 8e-06 1.009179 0.0 0.109991 0.114653 1.9e-05 1.008894 0.0
68
+ H H28 1 0.89587864 0.86540789 0.58043059 1 0.116118 1.2e-05 1.009088 0.0 0.118352 9e-06 1.009247 0.0 0.109955 0.1146 1.9e-05 1.00896 0.0
69
+ H H29 1 0.87462515 0.36086515 0.43707216 1 0.112778 0.0 0.987033 0.0 0.115646 -0.0 0.984689 0.0 0.125017 0.110509 2e-06 0.988943 0.0
70
+ H H30 1 0.12536292 0.63913299 0.56293002 1 0.112712 0.0 0.987114 0.0 0.115579 -0.0 0.984771 0.0 0.124998 0.110491 2e-06 0.988963 0.0
71
+ H H31 1 0.19260669 0.93458582 0.93133538 1 0.120383 -2.8e-05 0.996795 0.0 0.122638 -1.7e-05 0.995613 0.0 0.105543 0.118452 -2.8e-05 0.998262 0.0
72
+ H H32 1 0.80737529 0.06541335 0.06866890 1 0.120332 -2.8e-05 0.996886 0.0 0.122588 -1.7e-05 0.995704 0.0 0.105519 0.118395 -2.8e-05 0.998357 0.0
73
+ H H33 1 0.94995318 0.89550021 0.93678062 1 0.13063 -2.2e-05 0.978807 0.0 0.133882 -2.1e-05 0.976247 0.0 0.107395 0.128265 -5e-06 0.980651 0.0
74
+ H H34 1 0.05002350 0.10450705 0.06322338 1 0.130594 -2.2e-05 0.978848 0.0 0.133849 -2.1e-05 0.976285 0.0 0.10735 0.128229 -5e-06 0.980687 0.0
75
+ C C35 1 0.41422112 0.27422952 0.72394863 1 -0.050059 0.000834 3.859704 0.0 -0.04885 0.000538 3.875088 0.0 0.002982 -0.051461 0.001306 3.850045 0.001
76
+ C C36 1 0.58577496 0.72577179 0.27605303 1 -0.05002 0.000834 3.85981 0.0 -0.048806 0.000549 3.875189 0.0 0.002993 -0.051424 0.001306 3.850148 0.001
77
+ C C37 1 0.46123571 0.20377056 0.63389435 1 -0.074008 -9.7e-05 3.965036 0.0 -0.082485 -0.000116 3.988284 0.0 -0.019828 -0.0686 -0.000107 3.94979 0.0
78
+ C C38 1 0.53876238 0.79622870 0.36610655 1 -0.073934 -9.7e-05 3.965157 0.0 -0.082416 -0.000116 3.988401 0.0 -0.01979 -0.068532 -0.000107 3.949912 0.0
79
+ C C39 1 0.53600017 0.06359700 0.63900255 1 -0.087254 0.000921 3.986991 0.001 -0.08498 0.000577 4.005338 0.0 -0.086043 -0.088911 0.001572 3.975034 0.001
80
+ C C40 1 0.46400463 0.93640044 0.36100079 1 -0.087183 0.000921 3.986933 0.001 -0.084927 0.000572 4.005339 0.0 -0.085985 -0.088837 0.001572 3.974968 0.001
81
+ C C41 1 0.56314444 0.99049028 0.73143558 1 -0.108214 -0.000286 4.046095 0.0 -0.110894 -0.000258 4.063882 0.0 -0.104752 -0.106585 -0.000337 4.034287 0.0
82
+ C C42 1 0.43685323 0.00951111 0.26856739 1 -0.108197 -0.000286 4.045906 0.0 -0.110879 -0.000256 4.063684 0.0 -0.104783 -0.106563 -0.000337 4.034089 0.0
83
+ C C43 1 0.52061810 0.05918635 0.82069082 1 -0.104678 0.000785 4.004832 0.001 -0.103003 0.000458 4.023399 0.0 -0.092006 -0.105821 0.001574 3.992774 0.001
84
+ C C44 1 0.47938187 0.94081707 0.17931091 1 -0.104584 0.000784 4.004713 0.001 -0.102907 0.000457 4.023275 0.0 -0.091993 -0.105729 0.001574 3.992652 0.001
85
+ C C45 1 0.44965817 0.19951465 0.81702187 1 -0.070113 0.00103 3.966016 0.0 -0.07842 0.000552 3.98584 0.0 -0.018991 -0.064726 0.001485 3.953358 0.001
86
+ C C46 1 0.55034758 0.80048875 0.18297768 1 -0.070291 0.00103 3.966074 0.0 -0.078598 0.000551 3.985896 0.0 -0.018998 -0.064902 0.001485 3.953411 0.001
87
+ C C47 1 0.31100329 0.42276570 0.72750477 1 0.640496 2.9e-05 4.186367 0.0 0.677304 5e-06 4.173656 0.0 0.216959 0.61537 8.9e-05 4.194349 0.0
88
+ C C48 1 0.68899986 0.57723670 0.27249595 1 0.640425 2.9e-05 4.186405 0.0 0.677233 4e-06 4.173692 0.0 0.216857 0.615306 8.9e-05 4.194376 0.0
89
+ C C49 1 0.43260833 0.26665320 0.91385570 1 0.606217 0.004647 4.156282 0.003 0.646965 0.003136 4.147248 0.002 0.214632 0.576674 0.006704 4.162848 0.004
90
+ C C50 1 0.56739523 0.73335215 0.08614238 1 0.606443 0.004647 4.156051 0.003 0.647191 0.003138 4.147019 0.002 0.214713 0.5769 0.006704 4.162618 0.004
91
+ C C51 1 0.43669347 0.27038617 0.52928008 1 0.576445 5e-06 4.240303 0.0 0.609844 1e-05 4.23532 0.0 0.193146 0.553911 7e-06 4.242916 0.0
92
+ C C52 1 0.56330292 0.72961293 0.47071802 1 0.576466 5e-06 4.240175 0.0 0.609865 8e-06 4.23519 0.0 0.193153 0.553941 7e-06 4.242776 0.0
93
+ C C53 1 0.88448581 0.27185797 0.68175828 1 0.005341 6e-06 3.918079 0.0 0.010875 -1e-06 3.933911 0.0 0.044704 0.001748 1.7e-05 3.907712 0.0
94
+ C C54 1 0.11551964 0.72814645 0.31824120 1 0.005237 6e-06 3.91816 0.0 0.010761 1e-06 3.933973 0.0 0.044675 0.001646 1.7e-05 3.907779 0.0
95
+ C C55 1 0.00226388 0.14193689 0.67889413 1 0.212737 1.2e-05 4.023911 0.0 0.215624 1.5e-05 4.047127 0.0 0.105983 0.210362 1.3e-05 4.008421 0.0
96
+ C C56 1 0.99773107 0.85806342 0.32110852 1 0.212684 1.2e-05 4.023969 0.0 0.215571 1.4e-05 4.04718 0.0 0.105928 0.210326 1.3e-05 4.008463 0.0
97
+ C C57 1 0.08344648 0.09124880 0.58302000 1 -0.139986 -0.0 3.929249 0.0 -0.139904 -2e-06 3.9481 0.0 -0.068097 -0.139699 1.7e-05 3.916503 0.0
98
+ C C58 1 0.91654141 0.90874534 0.41698414 1 -0.139789 -0.0 3.929342 0.0 -0.1397 -2e-06 3.948179 0.0 -0.067988 -0.139503 1.7e-05 3.916593 0.0
99
+ C C59 1 0.04037703 0.16996706 0.49499186 1 -0.098603 1.9e-05 3.986515 0.0 -0.104504 1.2e-05 4.008487 0.0 -0.078475 -0.095009 3e-05 3.971858 0.0
100
+ C C60 1 0.95961788 0.83002304 0.50501117 1 -0.098492 2e-05 3.986637 0.0 -0.104392 1.1e-05 4.008613 0.0 -0.07842 -0.09491 3e-05 3.972008 0.0
101
+ C C61 1 0.91717982 0.29677407 0.50344243 1 0.098276 -1.1e-05 3.924534 0.0 0.105545 -8e-06 3.941213 0.0 0.048733 0.093582 -1.1e-05 3.91323 0.0
102
+ C C62 1 0.08282166 0.70321679 0.49655299 1 0.098193 -1.2e-05 3.924775 0.0 0.10546 -8e-06 3.941452 0.0 0.048701 0.093466 -1.1e-05 3.913466 0.0
103
+ C C63 1 0.98155906 0.09266214 0.86745577 1 0.567632 -6.8e-05 4.029421 0.0 0.595004 -4.9e-05 4.031114 0.0 0.25936 0.549442 -7.9e-05 4.027373 0.0
104
+ C C64 1 0.01842082 0.90733781 0.13254415 1 0.567754 -6.8e-05 4.029286 0.0 0.595128 -4.8e-05 4.030974 0.0 0.259376 0.549576 -7.9e-05 4.027234 0.0
105
+ C C65 1 0.03062683 0.97689898 0.94589728 1 -0.28609 -2.8e-05 3.964292 0.0 -0.289617 -2.2e-05 3.971069 0.0 -0.158518 -0.283528 -2.2e-05 3.959406 0.0
106
+ C C66 1 0.96935740 0.02310726 0.05410445 1 -0.286016 -2.8e-05 3.964312 0.0 -0.289542 -2.1e-05 3.971081 0.0 -0.158475 -0.28346 -2.2e-05 3.959438 0.0
107
+ N N67 1 0.84363249 0.34540897 0.59556071 1 -0.256248 6e-06 3.658061 0.0 -0.276036 9e-06 3.67431 0.0 -0.33814 -0.243038 1e-05 3.646771 0.0
108
+ N N68 1 0.15637099 0.65458493 0.40443338 1 -0.25619 6e-06 3.658178 0.0 -0.275977 7e-06 3.674427 0.0 -0.338157 -0.242982 1e-05 3.646905 0.0
109
+ N N69 1 0.04123480 0.06109023 0.76772242 1 -0.388228 -7e-06 3.589444 0.0 -0.410777 -7e-06 3.603431 0.0 -0.388988 -0.372628 -0.0 3.579323 0.0
110
+ N N70 1 0.95876145 0.93891119 0.23228146 1 -0.388448 -7e-06 3.589501 0.0 -0.411004 -9e-06 3.60349 0.0 -0.389025 -0.372874 -0.0 3.579396 0.0
111
+ O O71 1 0.40490713 0.52140613 0.69687444 1 -0.59517 9.5e-05 2.375638 0.0 -0.624101 4.2e-05 2.354981 0.0 -0.334705 -0.575182 0.000258 2.389174 0.0
112
+ O O72 1 0.59509316 0.47859388 0.30312010 1 -0.595229 9.5e-05 2.375589 0.0 -0.624147 4.2e-05 2.354909 0.0 -0.33467 -0.575246 0.000258 2.389122 0.0
113
+ O O73 1 0.12782967 0.43983070 0.76714995 1 -0.568247 0.0002 2.182953 0.0 -0.594583 0.000168 2.172312 0.0 -0.314687 -0.549619 0.000239 2.189666 0.0
114
+ O O74 1 0.87217359 0.56017177 0.23285225 1 -0.568199 0.0002 2.182825 0.0 -0.594544 0.000165 2.172192 0.0 -0.314684 -0.549577 0.00024 2.189536 0.0
115
+ O O75 1 0.47649047 0.38634080 0.90077917 1 -0.554298 0.011956 2.476853 0.009 -0.602521 0.008875 2.467979 0.006 -0.306927 -0.519304 0.014844 2.481867 0.011
116
+ O O76 1 0.52351694 0.61366153 0.09921881 1 -0.554326 0.011957 2.476641 0.009 -0.602552 0.008876 2.467769 0.006 -0.306968 -0.519328 0.014846 2.481653 0.011
117
+ O O77 1 0.38980802 0.20161548 0.99949622 1 -0.553775 0.001759 2.181059 0.001 -0.579093 0.001087 2.168691 0.001 -0.316228 -0.536462 0.00273 2.189975 0.002
118
+ O O78 1 0.61019867 0.79839000 0.00050375 1 -0.55389 0.001759 2.18108 0.001 -0.579206 0.001083 2.168708 0.001 -0.316238 -0.536585 0.002729 2.190007 0.002
119
+ O O79 1 0.32877346 0.39162616 0.52720194 1 -0.578214 -9e-06 2.346895 0.0 -0.608405 -5e-06 2.334332 0.0 -0.325665 -0.556959 -1.4e-05 2.354426 0.0
120
+ O O80 1 0.67121533 0.60837272 0.47279406 1 -0.578227 -9e-06 2.346886 0.0 -0.608422 -4e-06 2.334337 0.0 -0.325672 -0.556981 -1.4e-05 2.35443 0.0
121
+ O O81 1 0.51761554 0.20944232 0.45078363 1 -0.569265 -3.3e-05 2.135251 0.0 -0.592193 -2.2e-05 2.127206 0.0 -0.325342 -0.553092 -4.8e-05 2.140157 0.0
122
+ O O82 1 0.48239686 0.79055922 0.54921762 1 -0.569288 -3.3e-05 2.13504 0.0 -0.592219 -2.4e-05 2.127004 0.0 -0.32534 -0.553127 -4.8e-05 2.13996 0.0
123
+ O O83 1 0.81821482 0.60698618 0.70726759 1 -0.777418 -0.000163 2.097379 0.0 -0.800815 -9.1e-05 2.057741 0.0 -0.577816 -0.760769 -0.000278 2.12448 0.0
124
+ O O84 1 0.18178924 0.39301198 0.29272973 1 -0.777312 -0.000164 2.097485 0.0 -0.800709 -9e-05 2.05785 0.0 -0.577764 -0.760664 -0.000278 2.124587 0.0
125
+ O O85 1 0.54396727 0.65861628 0.86908720 1 -0.766014 -0.018985 2.174028 -0.029 -0.793386 -0.016165 2.140106 -0.025 -0.544781 -0.746072 -0.021936 2.19768 -0.034
126
+ O O86 1 0.45604467 0.34138617 0.13091175 1 -0.765904 -0.018985 2.174064 -0.029 -0.793281 -0.016165 2.140159 -0.025 -0.544705 -0.745959 -0.021936 2.197713 -0.034
127
+ O O87 1 0.19920048 0.55647884 0.01986199 1 -0.737442 0.003562 2.163937 0.001 -0.769311 0.004684 2.130514 0.002 -0.54543 -0.714213 0.000175 2.186632 -0.001
128
+ O O88 1 0.80081329 0.44352264 0.98013760 1 -0.737542 0.003561 2.163726 0.001 -0.769373 0.004681 2.13038 0.002 -0.545472 -0.714311 0.000174 2.186413 -0.001
129
+ O O89 1 0.88843433 0.20599912 0.89218864 1 -0.49181 -3e-06 2.242174 0.0 -0.514112 -1.5e-05 2.23724 0.0 -0.268897 -0.476957 4.2e-05 2.245434 0.0
130
+ O O90 1 0.11155981 0.79400308 0.10781089 1 -0.491828 -4e-06 2.242264 0.0 -0.514126 -1.4e-05 2.237315 0.0 -0.268896 -0.476977 4.2e-05 2.245521 0.0
qmof_database/relaxed_structures/qmof-3ac3d82.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H9C30Br10N2Cl5O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.82064795
5
+ _cell_length_b 11.01820191
6
+ _cell_length_c 15.98033334
7
+ _cell_angle_alpha 88.46008229
8
+ _cell_angle_beta 86.96556715
9
+ _cell_angle_gamma 86.54619160
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H9C30Br10N2Cl5O8
12
+ _chemical_formula_sum 'Zn2 H9 C30 Br10 N2 Cl5 O8'
13
+ _cell_volume 1723.11868810
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 0.64940038 0.49764335 0.49475340 1 1.300303 0 0.672271 0.852885 0 2.373434 0
35
+ Zn Zn1 1 0.36091910 0.50333420 0.50253594 1 1.295694 0 0.679847 0.841665 0 2.420451 0
36
+ H H2 1 0.66336749 0.36069195 0.07045169 1 0.111186 0 0.096645 0.130851 0 1.003973 0
37
+ H H3 1 0.70303260 0.50320800 0.91483147 1 0.092417 0 0.108012 0.095151 0 0.949256 0
38
+ H H4 1 0.71223745 0.51170893 0.05827773 1 0.081527 0 0.097786 0.12629 0 0.990058 0
39
+ H H5 1 0.73845064 0.83090868 0.60424472 1 0.139784 0 0.104849 0.10868 0 0.970138 0
40
+ H H6 1 0.14875760 0.62455632 0.40579979 1 0.18024 0 0.134981 0.134209 0 0.980463 0
41
+ H H7 1 0.83500335 0.29873646 0.63454493 1 0.157969 0 0.099163 0.10319 0 1.03257 0
42
+ H H8 1 0.07780004 0.24181432 0.59067096 1 0.10599 0 0.110939 0.126815 0 0.967574 0
43
+ H H9 1 0.55694543 0.66692783 0.91612210 1 0.089728 0 0.106482 0.140537 0 0.966051 0
44
+ H H10 1 0.37748782 0.66052103 0.91955878 1 0.126199 0 0.096626 0.137352 0 1.004981 0
45
+ C C11 1 0.53383013 0.26503987 0.49532845 1 1.645374 0 0.213419 0.609236 0 4.190476 0
46
+ C C12 1 0.52462667 0.13012218 0.48676994 1 0.069804 0 -0.005497 -0.050968 0 3.900943 0
47
+ C C13 1 0.44787181 0.07921420 0.42571236 1 -0.033329 0 -0.012961 0.036674 0 3.891655 0
48
+ C C14 1 0.49713229 0.50018398 0.65888073 1 1.685905 0 0.221154 0.667766 0 4.228188 0
49
+ C C15 1 0.42776488 0.95277852 0.42467195 1 -0.033137 0 -0.01108 0.045673 0 3.90037 0
50
+ C C16 1 0.48205377 0.87171809 0.48578964 1 0.088146 0 -0.009197 -0.07193 0 3.922664 0
51
+ C C17 1 0.56033141 0.92370948 0.54358497 1 0.00514 0 -0.010873 0.035491 0 3.939541 0
52
+ C C18 1 0.64716727 0.89093018 0.61688622 1 0.118824 0 -0.045663 -0.003805 0 3.814396 0
53
+ C C19 1 0.67730867 0.03249082 0.61436276 1 0.014597 0 0.01042 0.116545 0 3.648719 0
54
+ C C20 1 0.07016863 0.43305346 0.55577055 1 0.597026 0 0.140581 0.166728 0 3.857715 0
55
+ C C21 1 0.08596611 0.57078544 0.44909961 1 0.523688 0 0.07132 0.023988 0 3.812023 0
56
+ C C22 1 0.63618708 0.44913073 0.04160799 1 -0.057453 0 -0.169697 -0.253588 0 3.841644 0
57
+ C C23 1 0.94240120 0.58234955 0.44858109 1 0.516647 0 0.130363 0.194398 0 3.919723 0
58
+ C C24 1 0.92881987 0.45175423 0.55861172 1 0.526968 0 0.14157 0.174642 0 3.859521 0
59
+ C C25 1 0.90723204 0.37050411 0.63556635 1 0.117176 0 -0.036174 -0.005228 0 3.772991 0
60
+ C C26 1 0.47067104 0.73653737 0.49020768 1 1.604652 0 0.215408 0.615403 0 4.17225 0
61
+ C C27 1 0.06629506 0.33058690 0.62073810 1 0.019556 0 -0.069582 -0.076406 0 3.763233 0
62
+ C C28 1 0.50911179 0.50095798 0.33636262 1 1.696362 0 0.220955 0.671036 0 4.226281 0
63
+ C C29 1 0.63341753 0.44006647 0.94603767 1 0.108324 0 -0.043809 0.068491 0 3.74649 0
64
+ C C30 1 0.36894062 0.41098799 0.95726396 1 0.006214 0 0.011516 0.082898 0 3.488496 0
65
+ C C31 1 0.38610368 0.40175931 0.05589979 1 0.12969 0 0.038183 0.133017 0 3.54628 0
66
+ C C32 1 0.50826866 0.50169461 0.24600493 1 -0.451754 0 -0.041297 -0.15628 0 3.934214 0
67
+ C C33 1 0.49422836 0.49659147 0.08054528 1 0.139952 0 -0.004625 0.072365 0 3.834739 0
68
+ C C34 1 0.48922217 0.48339137 0.91583208 1 0.141779 0 -0.006411 0.10982 0 3.860427 0
69
+ C C35 1 0.46814776 0.62733303 0.04036275 1 0.101241 0 0.045641 0.211987 0 3.595615 0
70
+ C C36 1 0.47106825 0.61836245 0.94431313 1 -0.041753 0 -0.16704 -0.285595 0 3.823938 0
71
+ C C37 1 0.49968302 0.50042564 0.17067795 1 0.208892 0 -0.051408 -0.05227 0 4.11042 0
72
+ C C38 1 0.48847508 0.48513218 0.82520528 1 -0.478739 0 -0.047264 -0.058228 0 4.077626 0
73
+ C C39 1 0.49415314 0.49402790 0.74935112 1 0.247181 0 -0.042293 -0.157842 0 3.950655 0
74
+ C C40 1 0.58293128 0.04682220 0.54334277 1 -0.03809 0 -0.021344 -0.014616 0 3.96848 0
75
+ Br Br41 1 0.29785467 0.71413803 0.08315932 1 -0.065929 0 -0.007838 -0.099306 0 1.410687 0
76
+ Br Br42 1 0.21156874 0.41936275 0.12272175 1 -0.036682 0 -0.001007 -0.075972 0 1.500451 0
77
+ Br Br43 1 0.37675618 0.18414860 0.34050979 1 0.000883 0 0.042168 -0.018728 0 1.555614 0
78
+ Br Br44 1 0.33387880 0.88883721 0.33657815 1 -0.007761 0 0.033654 -0.036052 0 1.500571 0
79
+ Br Br45 1 0.63205807 0.12967149 0.71238862 1 -0.026705 0 0.020231 -0.049902 0 1.469286 0
80
+ Br Br46 1 0.87243814 0.04830904 0.57693971 1 -0.10942 0 -0.011471 -0.108467 0 1.30061 0
81
+ Br Br47 1 0.86546066 0.69147657 0.36977131 1 0.081042 0 0.117136 0.038091 0 1.417849 0
82
+ Br Br48 1 0.18219639 0.31815853 0.71452738 1 -0.024077 0 0.005189 -0.055614 0 1.545014 0
83
+ Br Br49 1 0.19580851 0.49848448 0.92612182 1 -0.037632 0 0.022786 -0.052591 0 1.548787 0
84
+ Br Br50 1 0.35974673 0.25163619 0.90597736 1 -0.011753 0 0.02209 -0.038656 0 1.579937 0
85
+ N N51 1 0.15179980 0.49291651 0.50209775 1 -1.187433 0 -0.279787 -0.142705 0 3.434069 0
86
+ N N52 1 0.85997994 0.52054225 0.50307870 1 -1.215566 0 -0.280921 -0.210679 0 3.396009 0
87
+ Cl Cl53 1 0.56062374 0.83219175 0.70804514 1 -0.224239 0 -0.048831 -0.092924 0 1.401088 0
88
+ Cl Cl54 1 0.69910158 0.29416816 0.91104572 1 -0.23266 0 -0.055719 -0.12779 0 1.474464 0
89
+ Cl Cl55 1 0.87197770 0.45703979 0.72674101 1 -0.18663 0 -0.026473 -0.074012 0 1.508721 0
90
+ Cl Cl56 1 0.45353263 0.25443263 0.08837142 1 -0.160037 0 -0.002711 -0.058042 0 1.623765 0
91
+ Cl Cl57 1 0.60146607 0.72153576 0.06923762 1 -0.198162 0 -0.025644 -0.104393 0 1.414358 0
92
+ O O58 1 0.65095381 0.30776493 0.48850381 1 -1.15372 0 -0.310447 -0.522976 0 2.259153 0
93
+ O O59 1 0.41992624 0.32254451 0.51135578 1 -1.164754 0 -0.314891 -0.553834 0 2.371635 0
94
+ O O60 1 0.61246248 0.47785095 0.62062330 1 -1.149536 0 -0.30882 -0.543671 0 2.356776 0
95
+ O O61 1 0.38370797 0.52659546 0.62600284 1 -1.13711 0 -0.309627 -0.531405 0 2.313164 0
96
+ O O62 1 0.58481363 0.67795645 0.49992431 1 -1.164788 0 -0.315969 -0.565407 0 2.377273 0
97
+ O O63 1 0.35514080 0.69284928 0.48686186 1 -1.154898 0 -0.310738 -0.532443 0 2.314499 0
98
+ O O64 1 0.62509802 0.50023850 0.36838501 1 -1.144659 0 -0.314033 -0.545486 0 2.308742 0
99
+ O O65 1 0.39246938 0.50035292 0.37498809 1 -1.147695 0 -0.310246 -0.54406 0 2.31224 0
qmof_database/relaxed_structures/qmof-3deb783.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH6C6(N2Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.13864575
5
+ _cell_length_b 8.82981458
6
+ _cell_length_c 14.78417185
7
+ _cell_angle_alpha 89.99992669
8
+ _cell_angle_beta 97.52617031
9
+ _cell_angle_gamma 90.00006329
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH6C6(N2Cl)2
12
+ _chemical_formula_sum 'Cd4 H24 C24 N16 Cl8'
13
+ _cell_volume 923.86139827
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 0.90896783 0.15095288 0.76289863 1 0 0.973529 0 1.970209 0 0 0.80721 0 2.436665 0 0 0.853489 0 2.395367 0 0 0.599164 0.774558 0 2.464647 0
49
+ Cd Cd1 1 0.59103422 0.65095591 0.23710283 1 0 0.973512 0 1.970169 0 0 0.807188 0 2.436619 0 0 0.853469 0 2.395323 0 0 0.599154 0.774523 0 2.464622 0
50
+ Cd Cd2 1 0.09103459 0.84904591 0.23710286 1 0 0.973498 0 1.970229 0 0 0.807173 0 2.436689 0 0 0.853454 0 2.395391 0 0 0.59916 0.774504 0 2.464709 0
51
+ Cd Cd3 1 0.40896538 0.34904400 0.76289712 1 0 0.973501 0 1.970175 0 0 0.807178 0 2.436627 0 0 0.853458 0 2.395331 0 0 0.599154 0.774504 0 2.464649 0
52
+ H H4 1 0.74442583 0.59556703 0.64620046 1 0 0.298465 0 0.931295 0 0 0.281095 0 0.994693 0 0 0.289379 0 0.988122 0 0 0.283319 0.275187 0 0.999499 0
53
+ H H5 1 0.75557193 0.09556480 0.35379805 1 0 0.298469 0 0.931259 0 0 0.281095 0 0.994672 0 0 0.28938 0 0.9881 0 0 0.283311 0.275187 0 0.999483 0
54
+ H H6 1 0.25557094 0.40443402 0.35379931 1 0 0.298489 0 0.931251 0 0 0.281114 0 0.994661 0 0 0.289399 0 0.988088 0 0 0.283325 0.275203 0 0.999471 0
55
+ H H7 1 0.24442766 0.90443511 0.64620325 1 0 0.298468 0 0.931288 0 0 0.281104 0 0.994671 0 0 0.289386 0 0.988108 0 0 0.283325 0.275195 0 0.999481 0
56
+ H H8 1 0.95558007 0.55794100 0.81409055 1 0 0.307377 0 0.886269 0 0 0.288692 0 0.950892 0 0 0.296417 0 0.944664 0 0 0.306216 0.283177 0 0.95541 0
57
+ H H9 1 0.54441764 0.05794350 0.18590934 1 0 0.307369 0 0.886224 0 0 0.288678 0 0.950854 0 0 0.296402 0 0.944633 0 0 0.306196 0.283166 0 0.95537 0
58
+ H H10 1 0.04441952 0.44205892 0.18591075 1 0 0.307376 0 0.886215 0 0 0.288704 0 0.95083 0 0 0.296428 0 0.944603 0 0 0.306225 0.283188 0 0.955362 0
59
+ H H11 1 0.45558478 0.94205642 0.81409079 1 0 0.307365 0 0.886242 0 0 0.288682 0 0.950855 0 0 0.296408 0 0.944627 0 0 0.306217 0.28317 0 0.955373 0
60
+ H H12 1 0.64888569 0.03641267 0.53548142 1 0 0.10008 0 0.967188 0 0 0.109604 0 1.030666 0 0 0.111569 0 1.030281 0 0 0.112702 0.108185 0 1.031019 0
61
+ H H13 1 0.85111906 0.53641543 0.46451893 1 0 0.100059 0 0.967188 0 0 0.109585 0 1.030675 0 0 0.111547 0 1.030291 0 0 0.112698 0.108166 0 1.031027 0
62
+ H H14 1 0.35112522 0.96358497 0.46451655 1 0 0.100071 0 0.967213 0 0 0.109599 0 1.030684 0 0 0.111562 0 1.030299 0 0 0.112694 0.108177 0 1.031035 0
63
+ H H15 1 0.14887912 0.46358675 0.53548160 1 0 0.100057 0 0.967243 0 0 0.109582 0 1.030721 0 0 0.111547 0 1.030338 0 0 0.112696 0.108161 0 1.031071 0
64
+ H H16 1 0.59214359 0.72791872 0.50115955 1 0 0.115181 0 0.954711 0 0 0.123733 0 1.0184 0 0 0.126648 0 1.016836 0 0 0.116974 0.12159 0 1.019642 0
65
+ H H17 1 0.90785573 0.22792083 0.49883830 1 0 0.115198 0 0.954704 0 0 0.123755 0 1.018383 0 0 0.126662 0 1.01684 0 0 0.116986 0.121613 0 1.019632 0
66
+ H H18 1 0.40786025 0.27207893 0.49883865 1 0 0.115279 0 0.954643 0 0 0.123797 0 1.018357 0 0 0.126705 0 1.016811 0 0 0.117003 0.121653 0 1.019604 0
67
+ H H19 1 0.09214104 0.77208135 0.50116214 1 0 0.115178 0 0.954722 0 0 0.123727 0 1.018415 0 0 0.126636 0 1.016866 0 0 0.116967 0.121585 0 1.019662 0
68
+ H H20 1 0.14113550 0.93804694 0.97275383 1 0 0.105203 0 0.959231 0 0 0.115321 0 1.020171 0 0 0.117595 0 1.019202 0 0 0.111099 0.113667 0 1.020997 0
69
+ H H21 1 0.35886882 0.43804897 0.02724366 1 0 0.10517 0 0.959231 0 0 0.115302 0 1.020166 0 0 0.117577 0 1.019193 0 0 0.11109 0.113646 0 1.020994 0
70
+ H H22 1 0.85886269 0.06195411 0.02724535 1 0 0.10521 0 0.95923 0 0 0.115328 0 1.02017 0 0 0.117602 0 1.0192 0 0 0.111093 0.113671 0 1.020995 0
71
+ H H23 1 0.64112936 0.56194754 0.97275620 1 0 0.105178 0 0.959261 0 0 0.115321 0 1.020184 0 0 0.117599 0 1.019207 0 0 0.11111 0.113667 0 1.021006 0
72
+ H H24 1 0.12523734 0.62456470 0.96811222 1 0 0.113312 0 0.951979 0 0 0.122308 0 1.015242 0 0 0.12528 0 1.013242 0 0 0.116895 0.120132 0 1.016808 0
73
+ H H25 1 0.37476379 0.12456674 0.03188663 1 0 0.113314 0 0.951973 0 0 0.122308 0 1.015236 0 0 0.125283 0 1.013233 0 0 0.116877 0.120128 0 1.016808 0
74
+ H H26 1 0.87476508 0.37543635 0.03188723 1 0 0.113298 0 0.951953 0 0 0.122294 0 1.015222 0 0 0.125264 0 1.013227 0 0 0.116876 0.120116 0 1.016787 0
75
+ H H27 1 0.62523580 0.87543091 0.96811399 1 0 0.113272 0 0.951972 0 0 0.122282 0 1.015216 0 0 0.125252 0 1.013221 0 0 0.116874 0.120105 0 1.01678 0
76
+ C C28 1 0.81999067 0.81716395 0.69838249 1 0 0.252809 0 3.801022 0 0 0.224362 0 4.067628 0 0 0.236798 0 4.081705 0 0 0.206307 0.216123 0 4.057839 0
77
+ C C29 1 0.68000592 0.31716631 0.30161647 1 0 0.252795 0 3.801166 0 0 0.224325 0 4.0678 0 0 0.236769 0 4.08188 0 0 0.206322 0.216082 0 4.058008 0
78
+ C C30 1 0.18000610 0.18283596 0.30161727 1 0 0.252846 0 3.801094 0 0 0.224425 0 4.067662 0 0 0.236869 0 4.081744 0 0 0.206287 0.216176 0 4.057876 0
79
+ C C31 1 0.31999368 0.68283474 0.69838416 1 0 0.25283 0 3.801131 0 0 0.224379 0 4.067735 0 0 0.236821 0 4.081819 0 0 0.206334 0.216132 0 4.057946 0
80
+ C C32 1 0.69099528 0.93945652 0.57816122 1 0 0.010097 0 3.741358 0 0 -0.025041 0 4.013167 0 0 -0.022879 0 4.032189 0 0 -0.005025 -0.026578 0 4.000345 0
81
+ C C33 1 0.80900851 0.43945872 0.42183880 1 0 0.010089 0 3.74137 0 0 -0.02506 0 4.013187 0 0 -0.022895 0 4.03221 0 0 -0.005051 -0.026592 0 4.00036 0
82
+ C C34 1 0.30901139 0.06054113 0.42183784 1 0 0.010105 0 3.741381 0 0 -0.025033 0 4.013197 0 0 -0.022868 0 4.032216 0 0 -0.005014 -0.026562 0 4.000363 0
83
+ C C35 1 0.19099109 0.56054233 0.57816182 1 0 0.010066 0 3.741421 0 0 -0.025079 0 4.013247 0 0 -0.022919 0 4.032271 0 0 -0.00506 -0.02661 0 4.000414 0
84
+ C C36 1 0.66271435 0.78722910 0.56022265 1 0 0.002703 0 3.667487 0 0 -0.039289 0 3.938911 0 0 -0.036824 0 3.956084 0 0 0.003075 -0.040877 0 3.927326 0
85
+ C C37 1 0.83728503 0.28723128 0.43977651 1 0 0.002737 0 3.667527 0 0 -0.039249 0 3.938936 0 0 -0.036785 0 3.956103 0 0 0.003064 -0.040842 0 3.927359 0
86
+ C C38 1 0.33728950 0.21277082 0.43977554 1 0 0.002612 0 3.667625 0 0 -0.039352 0 3.939055 0 0 -0.036887 0 3.956224 0 0 0.003067 -0.04094 0 3.927469 0
87
+ C C39 1 0.16271033 0.71276863 0.56022316 1 0 0.002783 0 3.667542 0 0 -0.039206 0 3.938959 0 0 -0.03674 0 3.956128 0 0 0.003104 -0.040801 0 3.927382 0
88
+ C C40 1 0.92417946 0.79725635 0.78778384 1 0 0.253661 0 3.799602 0 0 0.222926 0 4.069194 0 0 0.234421 0 4.083878 0 0 0.204668 0.215288 0 4.059006 0
89
+ C C41 1 0.57582276 0.29725768 0.21221549 1 0 0.253747 0 3.799518 0 0 0.223031 0 4.069082 0 0 0.234503 0 4.083794 0 0 0.204728 0.215389 0 4.058895 0
90
+ C C42 1 0.07581872 0.20274357 0.21221669 1 0 0.253523 0 3.799691 0 0 0.222784 0 4.069294 0 0 0.234249 0 4.084019 0 0 0.204621 0.215151 0 4.059105 0
91
+ C C43 1 0.42417966 0.70274337 0.78778464 1 0 0.253696 0 3.7996 0 0 0.222974 0 4.069158 0 0 0.234443 0 4.083876 0 0 0.204698 0.215334 0 4.058971 0
92
+ C C44 1 0.07690232 0.86412243 0.91904789 1 0 0.014971 0 3.732602 0 0 -0.020031 0 4.006896 0 0 -0.018536 0 4.02642 0 0 -0.002257 -0.02112 0 3.993708 0
93
+ C C45 1 0.42309907 0.36412553 0.08095217 1 0 0.015058 0 3.732835 0 0 -0.019945 0 4.007103 0 0 -0.01845 0 4.026628 0 0 -0.002219 -0.021037 0 3.993912 0
94
+ C C46 1 0.92309728 0.13587749 0.08095206 1 0 0.014917 0 3.732645 0 0 -0.020087 0 4.006948 0 0 -0.018592 0 4.02647 0 0 -0.002248 -0.021172 0 3.993751 0
95
+ C C47 1 0.57689911 0.63587551 0.91904701 1 0 0.014989 0 3.732934 0 0 -0.020034 0 4.007215 0 0 -0.01854 0 4.02674 0 0 -0.002257 -0.021127 0 3.99402 0
96
+ C C48 1 0.07113766 0.70822787 0.91806752 1 0 0.024272 0 3.658005 0 0 -0.020821 0 3.932631 0 0 -0.018092 0 3.950482 0 0 0.008487 -0.022617 0 3.920615 0
97
+ C C49 1 0.42886499 0.20822872 0.08193002 1 0 0.024155 0 3.657975 0 0 -0.020951 0 3.932616 0 0 -0.018222 0 3.950466 0 0 0.008453 -0.022733 0 3.920592 0
98
+ C C50 1 0.92886194 0.29177318 0.08193243 1 0 0.024318 0 3.657953 0 0 -0.020759 0 3.932573 0 0 -0.018031 0 3.950422 0 0 0.008539 -0.022547 0 3.920552 0
99
+ C C51 1 0.57113178 0.79177007 0.91806907 1 0 0.024235 0 3.65809 0 0 -0.020881 0 3.932746 0 0 -0.018153 0 3.950594 0 0 0.008459 -0.02267 0 3.920724 0
100
+ N N52 1 0.78736116 0.95667653 0.66400694 1 0 -0.406234 0 3.223998 0 0 -0.339253 0 3.496746 0 0 -0.358533 0 3.51436 0 0 -0.358158 -0.32597 0 3.484479 0
101
+ N N53 1 0.71263983 0.45667771 0.33599153 1 0 -0.406276 0 3.224038 0 0 -0.339281 0 3.496779 0 0 -0.358557 0 3.514378 0 0 -0.358162 -0.325991 0 3.484501 0
102
+ N N54 1 0.21264127 0.04332225 0.33599116 1 0 -0.406246 0 3.223917 0 0 -0.339265 0 3.496649 0 0 -0.358545 0 3.514258 0 0 -0.358144 -0.325977 0 3.484377 0
103
+ N N55 1 0.28736118 0.54332220 0.66400918 1 0 -0.406235 0 3.223899 0 0 -0.339248 0 3.496638 0 0 -0.358522 0 3.51424 0 0 -0.35814 -0.325955 0 3.484357 0
104
+ N N56 1 0.74458968 0.71191489 0.63701125 1 0 -0.302493 0 3.439783 0 0 -0.239659 0 3.667868 0 0 -0.255443 0 3.682896 0 0 -0.374827 -0.228995 0 3.657603 0
105
+ N N57 1 0.75541103 0.21191491 0.36298805 1 0 -0.302461 0 3.439742 0 0 -0.239628 0 3.667832 0 0 -0.255412 0 3.682856 0 0 -0.374791 -0.228969 0 3.657595 0
106
+ N N58 1 0.25541133 0.28808389 0.36298879 1 0 -0.302513 0 3.439814 0 0 -0.239684 0 3.667878 0 0 -0.255466 0 3.682902 0 0 -0.374855 -0.229024 0 3.657642 0
107
+ N N59 1 0.24458716 0.78808387 0.63701113 1 0 -0.302531 0 3.43979 0 0 -0.239699 0 3.667878 0 0 -0.255483 0 3.682904 0 0 -0.374853 -0.229037 0 3.65764 0
108
+ N N60 1 0.98665109 0.91826452 0.83787041 1 0 -0.411638 0 3.208954 0 0 -0.34729 0 3.48735 0 0 -0.365808 0 3.504756 0 0 -0.355226 -0.334445 0 3.475152 0
109
+ N N61 1 0.51334986 0.41826705 0.16212809 1 0 -0.411607 0 3.209052 0 0 -0.347274 0 3.487451 0 0 -0.365787 0 3.504867 0 0 -0.355212 -0.334426 0 3.475249 0
110
+ N N62 1 0.01334426 0.08173426 0.16213130 1 0 -0.411541 0 3.208965 0 0 -0.347184 0 3.487346 0 0 -0.365695 0 3.504765 0 0 -0.355188 -0.334342 0 3.475148 0
111
+ N N63 1 0.48664974 0.58173173 0.83787186 1 0 -0.41157 0 3.209051 0 0 -0.347237 0 3.487457 0 0 -0.365749 0 3.504875 0 0 -0.355216 -0.334386 0 3.47525 0
112
+ N N64 1 0.97482231 0.66808486 0.83482365 1 0 -0.303237 0 3.448415 0 0 -0.23984 0 3.67905 0 0 -0.254983 0 3.694067 0 0 -0.374775 -0.229637 0 3.668921 0
113
+ N N65 1 0.52517552 0.16808852 0.16517685 1 0 -0.303239 0 3.448204 0 0 -0.239826 0 3.678821 0 0 -0.254964 0 3.693842 0 0 -0.37479 -0.229626 0 3.668698 0
114
+ N N66 1 0.02517305 0.33191506 0.16517603 1 0 -0.303166 0 3.448321 0 0 -0.239807 0 3.678988 0 0 -0.254938 0 3.694014 0 0 -0.374794 -0.229614 0 3.66887 0
115
+ N N67 1 0.47482690 0.83191139 0.83482328 1 0 -0.303188 0 3.448434 0 0 -0.239779 0 3.679053 0 0 -0.254911 0 3.694076 0 0 -0.374755 -0.229582 0 3.66893 0
116
+ Cl Cl68 1 0.12151192 0.32939441 0.86654451 1 0 -0.564775 0 1.016636 0 0 -0.499673 0 1.303111 0 0 -0.518611 0 1.282912 0 0 -0.293726 -0.486046 0 1.316778 0
117
+ Cl Cl69 1 0.37848661 0.82939570 0.13345538 1 0 -0.564774 0 1.016636 0 0 -0.499674 0 1.303113 0 0 -0.518613 0 1.282915 0 0 -0.293732 -0.486045 0 1.316779 0
118
+ Cl Cl70 1 0.87848627 0.67061004 0.13345399 1 0 -0.564791 0 1.016605 0 0 -0.4997 0 1.303091 0 0 -0.518637 0 1.28289 0 0 -0.293751 -0.486068 0 1.316757 0
119
+ Cl Cl71 1 0.62151298 0.17060535 0.86654524 1 0 -0.564779 0 1.016602 0 0 -0.499696 0 1.303096 0 0 -0.518635 0 1.282897 0 0 -0.293744 -0.486069 0 1.316761 0
120
+ Cl Cl72 1 0.71401914 0.35905806 0.66274715 1 0 -0.583307 0 0.956624 0 0 -0.524366 0 1.226787 0 0 -0.541893 0 1.206812 0 0 -0.304918 -0.511622 0 1.240368 0
121
+ Cl Cl73 1 0.78598738 0.85905765 0.33725445 1 0 -0.583304 0 0.956651 0 0 -0.524366 0 1.226833 0 0 -0.541897 0 1.206862 0 0 -0.304918 -0.51162 0 1.240421 0
122
+ Cl Cl74 1 0.28598468 0.64094072 0.33725578 1 0 -0.583296 0 0.956624 0 0 -0.524357 0 1.2268 0 0 -0.541889 0 1.206826 0 0 -0.304904 -0.51161 0 1.240387 0
123
+ Cl Cl75 1 0.21401080 0.14094000 0.66274540 1 0 -0.583291 0 0.956639 0 0 -0.52436 0 1.226811 0 0 -0.541887 0 1.206843 0 0 -0.304908 -0.511615 0 1.240402 0
qmof_database/relaxed_structures/qmof-417cefc.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH12C14(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.27798033
5
+ _cell_length_b 9.92885018
6
+ _cell_length_c 9.86346626
7
+ _cell_angle_alpha 89.99987691
8
+ _cell_angle_beta 104.00819235
9
+ _cell_angle_gamma 90.00028829
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH12C14(NO)4
12
+ _chemical_formula_sum 'Co2 H24 C28 N8 O8'
13
+ _cell_volume 786.57754125
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 0.24642547 0.60055430 0.13882806 1 0.949523 2.841745 2.039718 2.524 0.887985 2.826466 2.492819 2.576 0.97873 2.877012 2.407145 2.667 0.687529 0.816464 2.777257 2.557734 2.49
45
+ Co Co1 1 0.74641973 0.39944693 0.63882716 1 0.949538 -2.841743 2.039742 -2.524 0.887874 -2.826459 2.49292 -2.576 0.978664 -2.877015 2.407211 -2.667 0.687506 0.816384 -2.777254 2.557833 -2.49
46
+ H H2 1 0.11913044 0.91069475 0.07378106 1 0.094404 -0.000108 0.946955 0.0 0.102645 4.2e-05 1.00997 0.0 0.10494 1.8e-05 1.007433 0.0 0.133073 0.100868 7.3e-05 1.011932 0.0
47
+ H H3 1 0.61912791 0.08930709 0.57377846 1 0.094457 0.000107 0.946939 0.0 0.102686 -4.2e-05 1.009964 0.0 0.104982 -1.8e-05 1.007429 0.0 0.133083 0.100906 -7.3e-05 1.011929 0.0
48
+ H H4 1 0.94015336 0.97570822 0.82963155 1 0.301821 0.000265 0.956984 0.001 0.281529 0.000238 1.018894 0.0 0.290977 0.00019 1.011523 0.0 0.301102 0.274823 0.000279 1.024125 0.001
49
+ H H5 1 0.44015329 0.02429140 0.32962946 1 0.301767 -0.000265 0.957061 -0.001 0.281476 -0.000238 1.018968 0.0 0.290924 -0.00019 1.011598 0.0 0.301092 0.274767 -0.000279 1.024202 -0.001
50
+ H H6 1 0.61739283 0.71723414 0.23685062 1 0.115132 7.1e-05 0.969742 0.0 0.121245 0.000189 1.033302 0.001 0.12397 0.000135 1.031562 0.0 0.117244 0.119263 0.000248 1.03468 0.001
51
+ H H7 1 0.11738936 0.28276332 0.73685329 1 0.115153 -7.2e-05 0.969765 0.0 0.121264 -0.00019 1.033322 -0.001 0.123989 -0.000136 1.031584 0.0 0.117258 0.119282 -0.000248 1.034698 -0.001
52
+ H H8 1 0.04404124 0.55484089 0.83303659 1 0.10898 0.00014 0.983599 0.001 0.111624 9.5e-05 1.054996 0.001 0.113695 9e-05 1.054673 0.001 0.115868 0.109943 8.2e-05 1.055875 0.001
53
+ H H9 1 0.54403567 0.44515907 0.33303162 1 0.108999 -0.000141 0.98356 -0.001 0.111645 -9.5e-05 1.054945 -0.001 0.113715 -9e-05 1.054622 -0.001 0.11588 0.109958 -8.1e-05 1.055836 -0.001
54
+ H H10 1 0.88565331 0.76818374 0.66876301 1 0.110236 0.000344 0.959428 0.0 0.121515 0.000371 1.01554 0.0 0.123983 0.000283 1.014592 0.0 0.121723 0.119597 0.000457 1.016546 0.0
55
+ H H11 1 0.38565070 0.23181498 0.16876096 1 0.110225 -0.000346 0.959481 0.0 0.121536 -0.000372 1.015553 0.0 0.124009 -0.000283 1.014598 0.0 0.121747 0.119617 -0.000457 1.016558 0.0
56
+ H H12 1 0.40909709 0.41615176 0.94496147 1 0.099643 4.1e-05 0.942595 0.0 0.109058 0.000222 1.003649 0.0 0.111634 0.000168 1.000285 0.0 0.137954 0.107084 0.000264 1.006211 0.001
57
+ H H13 1 0.90909603 0.58384546 0.44496220 1 0.099646 -3.9e-05 0.942582 0.0 0.109055 -0.000222 1.003647 0.0 0.11163 -0.000168 1.000284 0.0 0.137952 0.107082 -0.000264 1.006207 -0.001
58
+ H H14 1 0.86419030 0.61862820 0.11265314 1 0.111981 0.000209 0.971157 0.0 0.119057 0.000347 1.034214 0.0 0.121511 0.000198 1.033371 0.0 0.120243 0.11721 0.000515 1.035063 0.0
59
+ H H15 1 0.36418864 0.38137156 0.61265800 1 0.111978 -0.000207 0.971179 0.0 0.119093 -0.000347 1.034193 0.0 0.121546 -0.000198 1.033348 0.0 0.120248 0.117246 -0.000515 1.03504 0.0
60
+ H H16 1 0.71607348 0.43643370 0.94103969 1 0.310193 0.000286 0.930937 0.001 0.28959 0.000325 0.992012 0.0 0.298482 0.000346 0.985468 0.0 0.312042 0.283155 0.000278 0.996896 0.0
61
+ H H17 1 0.21607275 0.56356574 0.44104339 1 0.310155 -0.000286 0.930978 -0.001 0.289555 -0.000325 0.992056 0.0 0.29845 -0.000346 0.985507 0.0 0.31201 0.283121 -0.000278 0.996934 0.0
62
+ H H18 1 0.06571397 0.26583317 0.34404555 1 0.100003 4.1e-05 0.962875 0.0 0.107233 5.8e-05 1.028997 0.0 0.110211 2.4e-05 1.028307 0.0 0.1013 0.104989 0.000101 1.029662 0.0
63
+ H H19 1 0.56571514 0.73416888 0.84404839 1 0.09998 -3.9e-05 0.962888 0.0 0.10721 -5.8e-05 1.029018 0.0 0.110189 -2.4e-05 1.028328 0.0 0.101286 0.10496 -0.000102 1.029697 0.0
64
+ H H20 1 0.70479658 0.94906280 0.21157297 1 0.092759 -7.2e-05 0.950394 0.0 0.104755 -4.2e-05 1.007818 0.0 0.107614 -3.4e-05 1.006412 0.0 0.102297 0.102687 -4.5e-05 1.008833 0.0
65
+ H H21 1 0.20479926 0.05093809 0.71157337 1 0.092735 7.4e-05 0.950404 0.0 0.104727 4.2e-05 1.00783 0.0 0.107587 3.4e-05 1.006422 0.0 0.102276 0.102652 4.5e-05 1.008849 0.0
66
+ H H22 1 0.89400615 0.07851707 0.40319633 1 0.091284 8.1e-05 0.939125 0.0 0.104644 2.5e-05 0.993146 0.0 0.107504 2.7e-05 0.991946 0.0 0.10346 0.102825 1.6e-05 0.993801 0.0
67
+ H H23 1 0.39400763 0.92148420 0.90319559 1 0.091284 -8.1e-05 0.939101 0.0 0.104666 -2.5e-05 0.993104 0.0 0.107525 -2.7e-05 0.991904 0.0 0.103468 0.102833 -1.6e-05 0.993776 0.0
68
+ H H24 1 0.68776262 0.00862074 0.96377589 1 0.09068 0.000111 0.966866 0.0 0.100063 5.8e-05 1.031268 0.0 0.102643 4.2e-05 1.031025 0.0 0.099642 0.098149 6.7e-05 1.031629 0.0
69
+ H H25 1 0.18776189 0.99138156 0.46377562 1 0.090701 -0.00011 0.966828 0.0 0.10004 -5.8e-05 1.031284 0.0 0.102619 -4.2e-05 1.031043 0.0 0.099625 0.098122 -6.7e-05 1.031644 0.0
70
+ C C26 1 0.07653181 0.84233934 0.98683577 1 0.205548 0.000128 3.689134 0.001 0.1493 0.004162 3.96422 0.006 0.1646 0.003378 3.978322 0.005 0.139374 0.138739 0.004754 3.954454 0.006
71
+ C C27 1 0.57653081 0.15766244 0.48683338 1 0.205479 -0.000111 3.689126 -0.001 0.149237 -0.004162 3.964201 -0.006 0.164534 -0.003378 3.978312 -0.005 0.139387 0.138676 -0.004755 3.954437 -0.006
72
+ C C28 1 0.61113100 0.64261832 0.15564536 1 -0.017156 -0.000406 3.73493 0.0 -0.044931 0.002169 4.001055 0.003 -0.043083 0.001674 4.023469 0.003 -0.006393 -0.046728 0.002563 3.985959 0.004
73
+ C C29 1 0.11112672 0.35738130 0.65564872 1 -0.017216 0.000436 3.734979 0.0 -0.044997 -0.002169 4.001084 -0.003 -0.04315 -0.001674 4.023499 -0.003 -0.0064 -0.04679 -0.002563 3.985981 -0.004
74
+ C C30 1 0.03502520 0.66047845 0.85750366 1 -0.011387 -0.002064 3.72613 -0.003 -0.042005 0.001139 3.998725 0.001 -0.03967 0.000692 4.02118 0.001 -0.008292 -0.044071 0.001593 3.983887 0.002
75
+ C C31 1 0.53501901 0.33952343 0.35750184 1 -0.011477 0.002055 3.726154 0.003 -0.042101 -0.00114 3.998761 -0.001 -0.039769 -0.000692 4.021225 -0.001 -0.008349 -0.044171 -0.001592 3.983916 -0.002
76
+ C C32 1 0.95685880 0.76502832 0.77640810 1 -0.001018 0.004884 3.687402 0.006 -0.037257 0.002576 3.942938 0.003 -0.035895 0.001835 3.962407 0.003 0.002343 -0.038124 0.003271 3.930249 0.004
77
+ C C33 1 0.45685496 0.23497147 0.27640478 1 -0.000986 -0.00487 3.68737 -0.006 -0.037255 -0.002576 3.942877 -0.003 -0.035892 -0.001835 3.962345 -0.003 0.002334 -0.038124 -0.003272 3.930184 -0.004
78
+ C C34 1 0.49894772 0.48493634 0.00717464 1 0.217713 -0.00047 3.657986 -0.001 0.161232 0.003794 3.928526 0.005 0.177404 0.002949 3.941158 0.004 0.147242 0.150192 0.004607 3.919474 0.006
79
+ C C35 1 0.99894637 0.51506320 0.50717744 1 0.217584 0.00045 3.657975 0.001 0.16111 -0.003795 3.928503 -0.005 0.177281 -0.002949 3.941137 -0.004 0.147172 0.150093 -0.004608 3.919467 -0.006
80
+ C C36 1 0.73358104 0.59398662 0.09640123 1 -0.007414 0.00293 3.684034 0.004 -0.041688 0.001384 3.937154 0.002 -0.040038 0.000728 3.956039 0.001 0.002475 -0.042869 0.002119 3.924698 0.003
81
+ C C37 1 0.23357952 0.40601262 0.59640708 1 -0.007528 -0.00296 3.684022 -0.004 -0.041838 -0.001384 3.937151 -0.002 -0.040187 -0.000727 3.956034 -0.001 0.002416 -0.042995 -0.00212 3.924708 -0.003
82
+ C C38 1 0.97316651 0.24309551 0.12206587 1 -0.070423 0.001973 3.727734 0.003 -0.054364 0.000496 3.95585 0.001 -0.059536 1.2e-05 3.975495 0.0 -0.014689 -0.051326 0.000832 3.943329 0.001
83
+ C C39 1 0.47316580 0.75690368 0.62206403 1 -0.070527 -0.001943 3.727698 -0.003 -0.054461 -0.000496 3.955841 -0.001 -0.059635 -1.2e-05 3.975487 0.0 -0.014701 -0.051423 -0.000832 3.943324 -0.001
84
+ C C40 1 0.98209999 0.20890411 0.26156166 1 -0.066598 0.0011 3.715379 0.001 -0.089607 0.000891 3.963871 0.001 -0.089252 0.000767 3.982918 0.001 -0.08397 -0.089678 0.001057 3.951107 0.001
85
+ C C41 1 0.48209946 0.79109683 0.76156283 1 -0.0665 -0.001131 3.715445 -0.001 -0.089503 -0.000892 3.963929 -0.001 -0.089148 -0.000768 3.982977 -0.001 -0.083911 -0.089565 -0.001057 3.951174 -0.001
86
+ C C42 1 0.08437947 0.35139122 0.08888482 1 0.628989 -0.002333 3.931876 -0.006 0.583449 0.00209 4.237185 0.0 0.619858 0.001425 4.231416 0.0 0.198988 0.557451 0.002843 4.239924 0.001
87
+ C C43 1 0.58437516 0.64860842 0.58888672 1 0.629026 0.002332 3.931714 0.006 0.583469 -0.00209 4.237042 0.0 0.619877 -0.001426 4.231282 0.0 0.199039 0.55747 -0.002843 4.239783 -0.001
88
+ C C44 1 0.78104229 0.03078546 0.18713654 1 -0.060342 0.001104 3.771136 0.001 -0.077006 0.000844 4.025945 0.001 -0.077908 0.000743 4.046927 0.001 -0.089403 -0.076182 0.000925 4.011453 0.001
89
+ C C45 1 0.28104280 0.96921581 0.68713550 1 -0.060346 -0.00113 3.771062 -0.002 -0.077002 -0.000843 4.025864 -0.001 -0.077903 -0.000743 4.046843 -0.001 -0.089367 -0.076171 -0.000925 4.011365 -0.001
90
+ C C46 1 0.88694728 0.10320886 0.29416785 1 -0.0663 -0.001759 3.766786 -0.002 -0.083082 -0.001133 4.023589 -0.001 -0.085351 -0.000913 4.044536 -0.001 -0.091331 -0.081508 -0.001514 4.009028 -0.002
91
+ C C47 1 0.38695235 0.89678759 0.79416893 1 -0.066338 0.001786 3.766869 0.002 -0.083149 0.001132 4.02369 0.001 -0.085417 0.000913 4.044636 0.001 -0.091395 -0.081562 0.001514 4.009132 0.002
92
+ C C48 1 0.86564823 0.17038708 0.01436035 1 -0.077365 -0.001281 3.742908 -0.002 -0.062849 -0.000108 3.97479 0.0 -0.067604 0.0002 3.995157 0.0 -0.015509 -0.059738 -0.000391 3.961588 -0.001
93
+ C C49 1 0.36564544 0.82961591 0.51435894 1 -0.0773 0.001257 3.743074 0.002 -0.062855 0.000109 3.974914 0.0 -0.067612 -0.000199 3.995284 0.0 -0.015529 -0.059741 0.00039 3.961712 0.001
94
+ C C50 1 0.77089755 0.06420033 0.04790915 1 -0.096183 -0.001426 3.765249 -0.002 -0.118264 -0.001149 4.014784 -0.001 -0.120823 -0.000965 4.036696 -0.001 -0.091748 -0.116406 -0.00136 4.000005 -0.002
95
+ C C51 1 0.27089787 0.93580220 0.54790815 1 -0.096121 0.001443 3.765297 0.002 -0.118163 0.001148 4.014848 0.001 -0.120722 0.000965 4.03676 0.001 -0.091697 -0.116302 0.00136 4.000061 0.002
96
+ C C52 1 0.84108140 0.20778924 0.86319673 1 0.670295 0.002624 3.868807 0.005 0.617372 -0.001314 4.176054 0.0 0.654704 -0.000919 4.166365 0.0 0.221569 0.590686 -0.001754 4.182283 0.0
97
+ C C53 1 0.34107451 0.79220988 0.36320069 1 0.670007 -0.002628 3.869145 -0.005 0.617284 0.001313 4.176101 0.0 0.654618 0.000919 4.16641 0.0 0.221558 0.590594 0.001754 4.182332 0.0
98
+ N N54 1 0.98412447 0.87800713 0.85974976 1 -0.287433 0.001229 3.477895 0.002 -0.215806 0.001874 3.705792 0.003 -0.232666 0.001347 3.721706 0.002 -0.376436 -0.204615 0.002511 3.695327 0.004
99
+ N N55 1 0.48412123 0.12199058 0.35974680 1 -0.287359 -0.00124 3.477859 -0.002 -0.215718 -0.001874 3.70574 -0.003 -0.232579 -0.001346 3.721657 -0.002 -0.376418 -0.204527 -0.002511 3.695273 -0.004
100
+ N N56 1 0.46492671 0.57324952 0.09913294 1 -0.403663 0.04409 3.374917 0.062 -0.354482 0.032144 3.699184 0.035 -0.387296 0.02532 3.714687 0.026 -0.376462 -0.329669 0.038193 3.687921 0.043
101
+ N N57 1 0.96492361 0.42674867 0.59913557 1 -0.403539 -0.044087 3.374952 -0.062 -0.354302 -0.032144 3.699157 -0.035 -0.387128 -0.02532 3.714677 -0.026 -0.376415 -0.329495 -0.038193 3.687896 -0.043
102
+ N N58 1 0.10955311 0.71014887 0.98904965 1 -0.410273 0.04572 3.395063 0.066 -0.362862 0.033631 3.722243 0.039 -0.395016 0.026635 3.73675 0.029 -0.378792 -0.338886 0.039594 3.712236 0.047
103
+ N N59 1 0.60955038 0.28985304 0.48904662 1 -0.410239 -0.045725 3.395091 -0.066 -0.3628 -0.03363 3.72225 -0.039 -0.39496 -0.026635 3.736765 -0.029 -0.378818 -0.33883 -0.039594 3.712244 -0.047
104
+ N N60 1 0.66007473 0.49505769 0.00404228 1 -0.267772 0.002199 3.465055 0.003 -0.198591 0.002696 3.69614 0.004 -0.214067 0.002155 3.709689 0.003 -0.373595 -0.188471 0.003156 3.687352 0.005
105
+ N N61 1 0.16007503 0.50494245 0.50404627 1 -0.267572 -0.002186 3.464939 -0.003 -0.19841 -0.002697 3.696021 -0.004 -0.213887 -0.002156 3.709572 -0.003 -0.373483 -0.188346 -0.003156 3.687296 -0.005
106
+ O O62 1 0.14359885 0.34146578 0.98387514 1 -0.616411 0.004644 1.911779 0.008 -0.578673 0.006699 2.141129 0.01 -0.604737 0.004826 2.133405 0.007 -0.316029 -0.559262 0.008931 2.145805 0.014
107
+ O O63 1 0.64358582 0.65853126 0.48386513 1 -0.61645 -0.004645 1.911537 -0.008 -0.578716 -0.0067 2.140923 -0.01 -0.604771 -0.004826 2.133175 -0.007 -0.316085 -0.559304 -0.008934 2.145599 -0.014
108
+ O O64 1 0.11485358 0.45042280 0.17760730 1 -0.62495 0.06171 2.085552 0.101 -0.590582 0.044105 2.379654 0.066 -0.634809 0.032806 2.368699 0.048 -0.330493 -0.555041 0.055364 2.38492 0.083
109
+ O O65 1 0.61485494 0.54957779 0.67760855 1 -0.624946 -0.061705 2.085615 -0.101 -0.590534 -0.044103 2.379725 -0.066 -0.634767 -0.032805 2.368776 -0.048 -0.330481 -0.555 -0.05536 2.384997 -0.083
110
+ O O66 1 0.86731080 0.12464583 0.77493989 1 -0.593719 -0.001423 1.948749 -0.002 -0.551243 -0.003275 2.172471 -0.005 -0.575657 -0.002449 2.162251 -0.004 -0.301251 -0.533378 -0.004246 2.178735 -0.006
111
+ O O67 1 0.36730941 0.87535561 0.27493669 1 -0.593649 0.001424 1.948827 0.002 -0.551258 0.003276 2.172457 0.005 -0.575668 0.00245 2.16223 0.004 -0.301255 -0.533388 0.004247 2.178716 0.006
112
+ O O68 1 0.78148513 0.32716552 0.82984461 1 -0.620769 -0.045532 2.140865 -0.075 -0.568966 -0.034418 2.413809 -0.051 -0.609032 -0.026862 2.398695 -0.039 -0.31105 -0.538138 -0.041835 2.423683 -0.062
113
+ O O69 1 0.28148131 0.67283343 0.32984743 1 -0.620632 0.045529 2.140949 0.075 -0.568907 0.034415 2.413795 0.051 -0.608963 0.02686 2.398675 0.039 -0.311057 -0.538062 0.041831 2.423656 0.062
qmof_database/relaxed_structures/qmof-451bd3c.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlHC7N3O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.02127822
5
+ _cell_length_b 16.19007246
6
+ _cell_length_c 19.28792177
7
+ _cell_angle_alpha 76.03392981
8
+ _cell_angle_beta 79.51551486
9
+ _cell_angle_gamma 77.48736873
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlHC7N3O11
12
+ _chemical_formula_sum 'Al4 H4 C28 N12 O44'
13
+ _cell_volume 2057.65068925
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 0.38746897 0.24997365 0.75177380 1 2.508931 0 0.424949 1.649606 0 2.520498 0
35
+ Al Al1 1 0.61253681 0.75002544 0.24821202 1 2.508994 0 0.425005 1.649429 0 2.520458 0
36
+ Al Al2 1 0.88922385 0.25003289 0.74819879 1 2.508165 0 0.424284 1.646065 0 2.524948 0
37
+ Al Al3 1 0.11078789 0.74996247 0.25179592 1 2.508206 0 0.424331 1.646119 0 2.524669 0
38
+ C C4 1 0.22878664 0.15487204 0.66950233 1 1.697153 0 0.290986 0.720494 0 4.129399 0
39
+ C C5 1 0.77122058 0.84511622 0.33049996 1 1.696416 0 0.290949 0.720471 0 4.129819 0
40
+ C C6 1 0.55343697 0.34527880 0.83038180 1 1.686478 0 0.288351 0.716724 0 4.136294 0
41
+ C C7 1 0.44656877 0.65471435 0.16961003 1 1.686136 0 0.288449 0.716965 0 4.136017 0
42
+ C C8 1 0.13060085 0.14877349 0.86146172 1 1.692749 0 0.288264 0.658715 0 4.07881 0
43
+ C C9 1 0.86936959 0.85124729 0.13854461 1 1.692606 0 0.288282 0.658984 0 4.078504 0
44
+ C C10 1 0.64083632 0.35115738 0.63845845 1 1.689737 0 0.286703 0.65557 0 4.080412 0
45
+ C C11 1 0.35919175 0.64883084 0.36153067 1 1.690021 0 0.286718 0.655968 0 4.080142 0
46
+ C C12 1 0.64809489 0.41572107 0.56724795 1 0.362009 0 0.104673 -0.087071 0 3.791058 0
47
+ C C13 1 0.35193136 0.58425848 0.43274208 1 0.361798 0 0.104677 -0.087178 0 3.790816 0
48
+ C C14 1 0.13124663 0.08420419 0.93267822 1 0.353368 0 0.101967 -0.09028 0 3.792549 0
49
+ C C15 1 0.86870877 0.91584331 0.06734003 1 0.351076 0 0.102086 -0.090441 0 3.792926 0
50
+ C C16 1 0.49863175 0.46619110 0.53250187 1 0.237077 0 0.10402 0.032085 0 3.86956 0
51
+ C C17 1 0.50138468 0.53379116 0.46748799 1 0.272709 0 0.104232 0.032535 0 3.869241 0
52
+ C C18 1 0.99743771 0.03377968 0.96748241 1 0.276822 0 0.106128 0.034304 0 3.868638 0
53
+ C C19 1 0.00252486 0.96625407 0.03252953 1 0.236866 0 0.106003 0.034525 0 3.868752 0
54
+ C C20 1 0.50921201 0.39277948 0.88733575 1 -0.016289 0 0.017677 -0.080896 0 3.810969 0
55
+ C C21 1 0.49079378 0.60721315 0.11265649 1 -0.015862 0 0.017704 -0.080924 0 3.811462 0
56
+ C C22 1 0.28909736 0.10752097 0.61243797 1 -0.006981 0 0.01776 -0.081888 0 3.810785 0
57
+ C C23 1 0.71093517 0.89245925 0.38755879 1 -0.006549 0 0.017863 -0.081847 0 3.81062 0
58
+ C C24 1 0.44068635 0.47638732 0.99173017 1 0.354048 0 0.114058 0.069253 0 3.941496 0
59
+ C C25 1 0.55930840 0.52359367 0.00826730 1 0.26826 0 0.114131 0.069423 0 3.941123 0
60
+ C C26 1 0.40891489 0.02368280 0.50821841 1 0.287006 0 0.113645 0.068593 0 3.945263 0
61
+ C C27 1 0.59110365 0.97634337 0.49177178 1 0.349317 0 0.113872 0.069087 0 3.944345 0
62
+ C C28 1 0.51891128 0.56881546 0.06358894 1 -0.045462 0 -0.011269 -0.032078 0 4.11074 0
63
+ C C29 1 0.48107301 0.43116904 0.93641170 1 -0.045808 0 -0.011283 -0.03213 0 4.110495 0
64
+ C C30 1 0.65108776 0.93096052 0.43653829 1 -0.047606 0 -0.011337 -0.03158 0 4.109929 0
65
+ C C31 1 0.34892406 0.06904349 0.56344760 1 -0.046746 0 -0.011218 -0.031406 0 4.111333 0
66
+ H H32 1 0.09427637 0.36464149 0.72405304 1 0.614172 0 0.343155 0.429449 0 0.859059 0
67
+ H H33 1 0.90574686 0.63536053 0.27592056 1 0.613968 0 0.343092 0.429164 0 0.859429 0
68
+ H H34 1 0.68300903 0.13536035 0.77602920 1 0.616499 0 0.343103 0.429168 0 0.859389 0
69
+ H H35 1 0.31699456 0.86463713 0.22397968 1 0.616591 0 0.343142 0.429172 0 0.859359 0
70
+ N N36 1 0.69525327 0.55523456 0.42872749 1 0.443884 0 0.052058 0.492288 0 4.252879 0
71
+ N N37 1 0.30477851 0.44474757 0.57126313 1 0.444119 0 0.052149 0.492395 0 4.252721 0
72
+ N N38 1 0.17915163 0.94476294 0.07123775 1 0.448362 0 0.052992 0.491917 0 4.25414 0
73
+ N N39 1 0.82082371 0.05525809 0.92876705 1 0.45017 0 0.05298 0.492044 0 4.254913 0
74
+ N N40 1 0.14969775 0.57415637 0.45953289 1 0.396395 0 0.043109 0.502105 0 4.304976 0
75
+ N N41 1 0.85032948 0.42582939 0.54045751 1 0.396325 0 0.043281 0.502552 0 4.304978 0
76
+ N N42 1 0.68319678 0.92591898 0.04054993 1 0.410258 0 0.043961 0.503178 0 4.303571 0
77
+ N N43 1 0.31671575 0.07414685 0.95949016 1 0.410915 0 0.044558 0.504161 0 4.303181 0
78
+ N N44 1 0.75448813 0.53029013 0.96142338 1 0.473932 0 0.074047 0.511028 0 4.208051 0
79
+ N N45 1 0.24550692 0.46969630 0.03857375 1 0.474187 0 0.074097 0.510848 0 4.207881 0
80
+ N N46 1 0.74619339 0.96972092 0.53856306 1 0.457217 0 0.073342 0.510219 0 4.208548 0
81
+ N N47 1 0.25383961 0.03028995 0.46142204 1 0.457422 0 0.073205 0.510058 0 4.209374 0
82
+ O O48 1 0.97457741 0.17049224 0.83279930 1 -1.243945 0 -0.213687 -0.564262 0 2.41615 0
83
+ O O49 1 0.02541687 0.82951788 0.16719563 1 -1.24398 0 -0.213731 -0.564461 0 2.415701 0
84
+ O O50 1 0.47789700 0.32941874 0.66714306 1 -1.23825 0 -0.213148 -0.563765 0 2.417115 0
85
+ O O51 1 0.52212315 0.67056859 0.33285138 1 -1.238111 0 -0.213182 -0.563911 0 2.416979 0
86
+ O O52 1 0.36914986 0.17195928 0.69409171 1 -1.230132 0 -0.220739 -0.57601 0 2.272073 0
87
+ O O53 1 0.63087306 0.82803492 0.30590457 1 -1.229553 0 -0.220666 -0.575965 0 2.272145 0
88
+ O O54 1 0.73547213 0.32815267 0.80582881 1 -1.225935 0 -0.219205 -0.573325 0 2.275091 0
89
+ O O55 1 0.26453280 0.67184386 0.19416695 1 -1.22566 0 -0.219281 -0.573526 0 2.274882 0
90
+ O O56 1 0.29465734 0.17297357 0.83761708 1 -1.225283 0 -0.214093 -0.560397 0 2.354844 0
91
+ O O57 1 0.70532891 0.82705108 0.16238223 1 -1.2254 0 -0.21407 -0.560299 0 2.355217 0
92
+ O O58 1 0.80518224 0.32701758 0.66233266 1 -1.228394 0 -0.213635 -0.557927 0 2.3544 0
93
+ O O59 1 0.19484247 0.67296612 0.33766201 1 -1.228696 0 -0.213595 -0.558167 0 2.354561 0
94
+ O O60 1 0.40723516 0.32655065 0.81074173 1 -1.21767 0 -0.218354 -0.569493 0 2.270573 0
95
+ O O61 1 0.59277390 0.67344108 0.18925056 1 -1.21764 0 -0.21834 -0.569495 0 2.270474 0
96
+ O O62 1 0.04427447 0.17347715 0.68919271 1 -1.227205 0 -0.219453 -0.570591 0 2.270037 0
97
+ O O63 1 0.95573709 0.82650851 0.31080635 1 -1.22734 0 -0.219557 -0.570584 0 2.27001 0
98
+ O O64 1 0.11705483 0.30208691 0.74058692 1 -1.41277 0 -0.449947 -0.984471 0 2.077286 0
99
+ O O65 1 0.88296281 0.69791512 0.25938931 1 -1.412474 0 -0.449953 -0.984102 0 2.077785 0
100
+ O O66 1 0.65977991 0.19790400 0.75940488 1 -1.414818 0 -0.450521 -0.98449 0 2.076958 0
101
+ O O67 1 0.34023041 0.80209032 0.24058801 1 -1.415065 0 -0.450522 -0.984413 0 2.076905 0
102
+ O O68 1 0.74206249 0.61725960 0.44310009 1 -0.381226 0 -0.072636 -0.249639 0 2.019145 0
103
+ O O69 1 0.77930789 0.51306780 0.38296926 1 -0.394364 0 -0.093328 -0.272993 0 1.92275 0
104
+ O O70 1 0.25795112 0.38273069 0.55688740 1 -0.380856 0 -0.072724 -0.24978 0 2.019358 0
105
+ O O71 1 0.22074848 0.48691176 0.61702603 1 -0.394945 0 -0.093276 -0.27285 0 1.922203 0
106
+ O O72 1 0.30230646 0.88274349 0.05682686 1 -0.380308 0 -0.074297 -0.250777 0 2.019467 0
107
+ O O73 1 0.17542292 0.98690859 0.11699128 1 -0.395995 0 -0.093134 -0.27235 0 1.92333 0
108
+ O O74 1 0.69768026 0.11728400 0.94317153 1 -0.380867 0 -0.07429 -0.250768 0 2.01904 0
109
+ O O75 1 0.82451709 0.01310445 0.88302380 1 -0.397066 0 -0.093129 -0.272412 0 1.924185 0
110
+ O O76 1 0.05304025 0.62224956 0.49888441 1 -0.373319 0 -0.074826 -0.237232 0 1.931269 0
111
+ O O77 1 0.09771877 0.51929083 0.43602518 1 -0.400019 0 -0.085233 -0.277499 0 2.083967 0
112
+ O O78 1 0.90230568 0.48069119 0.56396884 1 -0.399383 0 -0.085388 -0.277743 0 2.083577 0
113
+ O O79 1 0.94699419 0.37774048 0.50110723 1 -0.374019 0 -0.074845 -0.23746 0 1.931542 0
114
+ O O80 1 0.67401507 0.87780588 0.00121163 1 -0.37488 0 -0.074971 -0.236599 0 1.930896 0
115
+ O O81 1 0.55282928 0.98075954 0.06406136 1 -0.409058 0 -0.085008 -0.27768 0 2.083273 0
116
+ O O82 1 0.44708817 0.01929573 0.93599369 1 -0.410575 0 -0.084992 -0.278048 0 2.083272 0
117
+ O O83 1 0.32588364 0.12225904 0.99882851 1 -0.374398 0 -0.075513 -0.237252 0 1.931066 0
118
+ O O84 1 0.78626764 0.60461329 0.93828176 1 -0.401323 0 -0.098915 -0.279277 0 1.858389 0
119
+ O O85 1 0.86355145 0.46272368 0.95066919 1 -0.405747 0 -0.101886 -0.290432 0 1.903105 0
120
+ O O86 1 0.21373711 0.39537239 0.06172521 1 -0.401772 0 -0.099029 -0.279288 0 1.858261 0
121
+ O O87 1 0.13644924 0.53726546 0.04932251 1 -0.405264 0 -0.101828 -0.290209 0 1.902894 0
122
+ O O88 1 0.82812056 0.89537906 0.56217457 1 -0.399414 0 -0.099684 -0.279433 0 1.85731 0
123
+ O O89 1 0.77804734 0.03736170 0.54878973 1 -0.403178 0 -0.100436 -0.2892 0 1.904137 0
124
+ O O90 1 0.17191514 0.10462909 0.43781069 1 -0.399677 0 -0.099496 -0.279325 0 1.85763 0
125
+ O O91 1 0.22199093 0.96264789 0.45120034 1 -0.403086 0 -0.100387 -0.289044 0 1.90463 0
qmof_database/relaxed_structures/qmof-461e21e.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH12C11N3(OF)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.24382434
5
+ _cell_length_b 7.67811853
6
+ _cell_length_c 14.46668553
7
+ _cell_angle_alpha 101.99015275
8
+ _cell_angle_beta 94.26425709
9
+ _cell_angle_gamma 92.00250639
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH12C11N3(OF)3
12
+ _chemical_formula_sum 'Cu2 H24 C22 N6 O6 F6'
13
+ _cell_volume 675.63266685
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 0.49999459 0.00000861 0.50000598 1 0.933424 -0.644793 1.812648 -0.459 0.946368 -0.758461 2.208537 -0.6 1.036206 -0.851696 2.139568 -0.699 0.755501 0.88896 -0.680875 2.262202 -0.525
45
+ Cu Cu1 1 0.99999092 0.99999281 0.50000058 1 0.915284 0.649458 1.844507 0.464 0.93088 0.763404 2.237103 0.607 1.021842 0.856167 2.168198 0.705 0.750907 0.874526 0.686188 2.287779 0.532
46
+ H H2 1 0.26648243 0.33666714 0.56279483 1 0.36468 2.3e-05 0.911916 0.0 0.347384 7e-06 0.981187 0.0 0.356962 4e-06 0.969903 0.0 0.301232 0.341051 1.3e-05 0.98866 0.0
47
+ H H3 1 0.73353193 0.66333662 0.43718772 1 0.36484 2.3e-05 0.911717 0.0 0.347483 7e-06 0.981027 0.0 0.357056 4e-06 0.969763 0.0 0.301301 0.341149 1.3e-05 0.988502 0.0
48
+ H H4 1 0.22050286 0.16408103 0.71680060 1 0.058184 -2.9e-05 0.918529 0.0 0.074356 -1.8e-05 0.980194 0.0 0.075209 -1.9e-05 0.979276 0.0 0.096998 0.073622 -1.7e-05 0.981075 0.0
49
+ H H5 1 0.77950494 0.83589203 0.28317781 1 0.058095 -2.9e-05 0.918707 0.0 0.074298 -1.8e-05 0.980316 0.0 0.075141 -1.9e-05 0.979421 0.0 0.097055 0.073562 -1.7e-05 0.981198 0.0
50
+ H H6 1 0.06481842 0.34015421 0.69168749 1 0.036648 -6e-06 0.935566 0.0 0.052378 1.7e-05 1.000401 0.0 0.053092 1.8e-05 1.000009 0.0 0.090499 0.051968 2e-05 1.000619 0.0
51
+ H H7 1 0.93518656 0.65982547 0.30828945 1 0.036656 -6e-06 0.935766 0.0 0.05245 1.7e-05 1.000533 0.0 0.053166 1.8e-05 1.000137 0.0 0.090519 0.05204 2e-05 1.000752 0.0
52
+ H H8 1 0.33335181 0.47657214 0.81467337 1 0.058251 8e-06 0.957424 0.0 0.074317 -5e-06 1.023522 0.0 0.075206 -6e-06 1.023584 0.0 0.079387 0.073722 -5e-06 1.023461 0.0
53
+ H H9 1 0.66662335 0.52339445 0.18532054 1 0.058139 8e-06 0.957524 0.0 0.074259 -5e-06 1.023605 0.0 0.075149 -5e-06 1.023665 0.0 0.079374 0.073664 -5e-06 1.023548 0.0
54
+ H H10 1 0.40762033 0.53569684 0.70960562 1 0.056098 -0.000174 0.954763 0.0 0.07453 -0.000141 1.017927 0.0 0.074809 -0.000112 1.019358 0.0 0.0823 0.074474 -0.000168 1.016782 0.0
55
+ H H11 1 0.59236214 0.46431384 0.29039732 1 0.056092 -0.000174 0.954712 0.0 0.07451 -0.000141 1.017968 0.0 0.074789 -0.000112 1.019397 0.0 0.082306 0.074455 -0.000168 1.016823 0.0
56
+ H H12 1 0.73176994 0.45309852 0.79923724 1 0.083417 6e-06 0.99056 0.0 0.102491 0.0 1.05896 0.0 0.102975 -2e-06 1.060877 0.0 0.072265 0.102081 2e-06 1.057735 0.0
57
+ H H13 1 0.26821492 0.54692544 0.20076442 1 0.083454 7e-06 0.990567 0.0 0.102543 0.0 1.058944 0.0 0.103036 -2e-06 1.060853 0.0 0.072299 0.102121 2e-06 1.057732 0.0
58
+ H H14 1 0.67664113 0.28896222 0.69291145 1 0.094507 0.000116 0.984964 0.0 0.113768 4.8e-05 1.050517 0.0 0.115286 2.9e-05 1.050909 0.0 0.077703 0.1127 6.5e-05 1.050249 0.0
59
+ H H15 1 0.32336741 0.71105374 0.30708463 1 0.094634 0.000117 0.984948 0.0 0.113876 4.8e-05 1.050502 0.0 0.115391 2.8e-05 1.050898 0.0 0.077722 0.112811 6.5e-05 1.050228 0.0
60
+ H H16 1 0.60562244 0.24509516 0.80271592 1 0.087817 -2e-06 0.968939 0.0 0.105584 3e-06 1.038192 0.0 0.106898 3e-06 1.038195 0.0 0.074061 0.104581 1e-06 1.038289 0.0
61
+ H H17 1 0.39439540 0.75491554 0.19728270 1 0.087778 -2e-06 0.968978 0.0 0.105552 3e-06 1.038216 0.0 0.106861 3e-06 1.038232 0.0 0.074028 0.10455 0.0 1.038309 0.0
62
+ H H18 1 0.53072360 0.07111045 0.22453723 1 0.108354 -0.00017 0.94585 0.0 0.115313 -0.000137 1.011091 0.0 0.118729 -8.5e-05 1.008649 0.0 0.109512 0.112863 -0.000181 1.012903 0.0
63
+ H H19 1 0.46927916 0.92889111 0.77547373 1 0.108304 -0.00017 0.945939 0.0 0.115338 -0.000137 1.011103 0.0 0.118716 -8.5e-05 1.0087 0.0 0.109513 0.112887 -0.000181 1.012917 0.0
64
+ H H20 1 0.50209301 0.12933161 0.06082657 1 0.097343 9.5e-05 0.95783 0.0 0.103676 8.5e-05 1.026502 0.0 0.106767 5.5e-05 1.024795 0.0 0.101517 0.101464 0.000108 1.027847 0.0
65
+ H H21 1 0.49791468 0.87067273 0.93918969 1 0.097443 9.5e-05 0.95814 0.0 0.103886 8.5e-05 1.026604 0.0 0.106977 5.5e-05 1.024897 0.0 0.101597 0.101672 0.000108 1.027949 0.0
66
+ H H22 1 0.85979909 0.30322737 0.09945829 1 0.100349 -0.000103 0.960536 0.0 0.104491 -7.8e-05 1.031921 0.0 0.107698 -5e-05 1.029969 0.0 0.101077 0.10214 -0.000101 1.033498 0.0
67
+ H H23 1 0.14020117 0.69678611 0.90054970 1 0.100242 -0.000103 0.960575 0.0 0.104444 -7.8e-05 1.031918 0.0 0.10765 -5e-05 1.029965 0.0 0.101031 0.102089 -0.000101 1.0335 0.0
68
+ H H24 1 0.88932183 0.24027087 0.26269371 1 0.108243 0.000211 0.945862 0.0 0.115752 0.000162 1.009827 0.0 0.118916 0.000114 1.008121 0.0 0.109847 0.113561 0.000201 1.011001 0.0
69
+ H H25 1 0.11068174 0.75974390 0.73731176 1 0.108222 0.000211 0.945707 0.0 0.115665 0.000162 1.00976 0.0 0.118831 0.000114 1.008052 0.0 0.109835 0.113477 0.000202 1.010932 0.0
70
+ C C26 1 0.22628380 0.28654419 0.68898462 1 0.152502 7e-05 3.604425 0.0 0.097793 4.3e-05 3.88107 0.0 0.105763 3.4e-05 3.885745 0.0 -0.081822 0.092416 5.2e-05 3.877387 0.0
71
+ C C27 1 0.77371831 0.71344225 0.31099846 1 0.152393 7e-05 3.604771 0.0 0.097682 4.3e-05 3.881404 0.0 0.105651 3.4e-05 3.886076 0.0 -0.081892 0.092303 5.2e-05 3.877727 0.0
72
+ C C28 1 0.39451385 0.42302893 0.74558476 1 -0.11277 -0.000171 3.73859 0.0 -0.145849 -0.000147 3.994554 0.0 -0.148012 -0.00011 4.010047 0.0 -0.180866 -0.144167 -0.000174 3.983476 0.0
73
+ C C29 1 0.60547709 0.57696033 0.25440931 1 -0.11242 -0.000169 3.738523 0.0 -0.145656 -0.000146 3.994683 0.0 -0.147813 -0.000111 4.010164 0.0 -0.180845 -0.143974 -0.000174 3.983595 0.0
74
+ C C30 1 0.61465457 0.34863113 0.76074798 1 -0.28086 0.000121 3.706377 0.0 -0.352255 4.6e-05 3.946624 0.0 -0.354478 2.1e-05 3.957339 0.0 -0.262041 -0.350499 7.1e-05 3.939297 0.0
75
+ C C31 1 0.38535195 0.65137821 0.23925080 1 -0.28112 0.000119 3.706538 0.0 -0.352512 4.6e-05 3.946873 0.0 -0.354744 2.2e-05 3.957582 0.0 -0.26212 -0.350741 7.1e-05 3.939552 0.0
76
+ C C32 1 0.22704256 0.10750344 0.34922856 1 0.658162 8.9e-05 3.848871 0.0 0.621666 1.6e-05 4.135759 0.0 0.663036 9e-06 4.128178 0.0 0.226388 0.593656 4e-06 4.139586 0.0
77
+ C C33 1 0.77293921 0.89249527 0.65077448 1 0.657951 9.1e-05 3.849242 0.0 0.621356 1.8e-05 4.13618 0.0 0.662726 1.2e-05 4.1286 0.0 0.226104 0.593346 7e-06 4.140006 0.0
78
+ C C34 1 0.21119670 0.15096500 0.25262020 1 -0.0401 0.000123 3.70983 0.0 -0.020134 0.000176 3.935693 0.0 -0.027776 0.000185 3.956097 0.0 -0.00428 -0.015109 0.000193 3.922286 0.0
79
+ C C35 1 0.78880771 0.84903645 0.74738390 1 -0.040281 0.000128 3.709846 0.0 -0.020181 0.000177 3.935553 0.0 -0.027829 0.000183 3.955963 0.0 -0.004244 -0.015165 0.000194 3.922168 0.0
80
+ C C36 1 0.38467211 0.12161640 0.19627145 1 -0.052143 0.000578 3.703237 0.001 -0.0769 0.000501 3.957315 0.001 -0.076322 0.000306 3.976318 0.001 -0.072369 -0.077316 0.000633 3.944645 0.001
81
+ C C37 1 0.61532263 0.87838509 0.80373647 1 -0.051765 0.000574 3.702888 0.001 -0.076632 0.0005 3.95696 0.001 -0.07602 0.000308 3.975975 0.001 -0.072323 -0.077045 0.000633 3.944289 0.001
82
+ C C38 1 0.36818938 0.15420971 0.10507038 1 -0.060834 0.000801 3.728187 0.001 -0.091235 0.000445 3.988072 0.001 -0.093047 0.000344 4.009052 0.0 -0.084628 -0.09003 0.00053 3.973913 0.001
83
+ C C39 1 0.63180380 0.84579319 0.89494248 1 -0.06138 0.000804 3.728572 0.001 -0.091881 0.000447 3.988499 0.001 -0.093691 0.000344 4.009459 0.0 -0.08483 -0.090678 0.00053 3.974353 0.001
84
+ C C40 1 0.17807389 0.21794649 0.07017863 1 -0.122841 -0.000391 3.806067 0.0 -0.108538 -0.000251 4.052901 0.0 -0.11437 -0.000231 4.075861 0.0 -0.027828 -0.104588 -0.000271 4.037696 0.0
85
+ C C41 1 0.82193906 0.78206439 0.92983090 1 -0.122766 -0.000395 3.806153 0.0 -0.10842 -0.000255 4.053022 0.0 -0.114257 -0.000233 4.075981 0.0 -0.027783 -0.104466 -0.000272 4.037821 0.0
86
+ C C42 1 0.00535291 0.25030745 0.12657088 1 -0.063366 -0.000312 3.734846 0.0 -0.0952 -0.00024 3.999061 0.0 -0.096764 -9.8e-05 4.019436 0.0 -0.08419 -0.094209 -0.000359 3.985478 0.0
87
+ C C43 1 0.99463774 0.74970594 0.87343401 1 -0.063359 -0.000306 3.735317 0.0 -0.095262 -0.000238 3.999537 0.0 -0.096817 -9.8e-05 4.019904 0.0 -0.08421 -0.094263 -0.000359 3.985943 0.0
88
+ C C44 1 0.02181977 0.21594810 0.21759084 1 -0.054683 -0.001206 3.692414 -0.001 -0.078298 -0.000877 3.943415 -0.001 -0.077813 -0.000689 3.962313 -0.001 -0.075017 -0.07866 -0.001003 3.93072 -0.001
89
+ C C45 1 0.97817734 0.78406675 0.78241995 1 -0.054484 -0.001211 3.692502 -0.001 -0.078103 -0.000878 3.943495 -0.001 -0.07762 -0.000688 3.962397 -0.001 -0.074906 -0.078464 -0.001003 3.930799 -0.001
90
+ C C46 1 0.16643693 0.26016845 0.97327097 1 0.782814 -4e-06 3.635973 0.0 0.700963 -9e-06 3.982992 0.0 0.732269 -5e-06 3.957487 0.0 0.305334 0.678804 -1.4e-05 4.001108 0.0
91
+ C C47 1 0.83358363 0.73983589 0.02674296 1 0.783538 -4e-06 3.634769 0.0 0.701565 -9e-06 3.981973 0.0 0.732888 -6e-06 3.95645 0.0 0.30547 0.679378 -1.4e-05 4.000147 0.0
92
+ N N48 1 0.23972038 0.83198400 0.47516612 1 -0.543437 -0.000432 2.910505 0.0 -0.597244 -0.00066 3.304331 -0.001 -0.652424 -0.000546 3.317578 -0.001 -0.356656 -0.563812 -0.000741 3.298652 -0.001
93
+ N N49 1 0.76027504 0.16800002 0.52483169 1 -0.543435 -0.000417 2.909589 0.0 -0.597184 -0.000654 3.303356 -0.001 -0.652392 -0.000541 3.316624 -0.001 -0.356526 -0.563733 -0.000734 3.297663 -0.001
94
+ N N50 1 0.24169683 0.69552883 0.50466358 1 0.431045 0.000566 4.119361 0.001 0.478547 0.000263 4.429286 0.001 0.501968 0.000448 4.460572 0.001 0.107874 0.463425 0.000107 4.408944 0.0
95
+ N N51 1 0.75831103 0.30447510 0.49532984 1 0.431016 0.000551 4.118696 0.001 0.478505 0.000262 4.428592 0.001 0.501926 0.000448 4.459859 0.001 0.107739 0.463384 0.000106 4.40826 0.0
96
+ N N52 1 0.24331003 0.56190018 0.52992296 1 -0.291765 -0.001794 2.407094 -0.002 -0.309761 -0.001487 2.640554 -0.002 -0.318833 -0.001475 2.648843 -0.002 -0.134219 -0.305551 -0.001659 2.636275 -0.002
97
+ N N53 1 0.75669569 0.43806492 0.47005661 1 -0.29165 -0.001764 2.407475 -0.002 -0.309633 -0.001486 2.640924 -0.002 -0.318688 -0.001475 2.649209 -0.002 -0.134102 -0.305428 -0.001657 2.63664 -0.002
98
+ O O54 1 0.41550793 0.09089051 0.38544522 1 -0.584937 -0.068939 2.101257 -0.09 -0.552787 -0.049004 2.373249 -0.071 -0.595087 -0.03919 2.365775 -0.06 -0.308996 -0.524249 -0.05417 2.378409 -0.075
99
+ O O55 1 0.58447212 0.90910696 0.61456386 1 -0.584747 -0.068927 2.101325 -0.09 -0.552565 -0.048997 2.373337 -0.071 -0.594857 -0.039183 2.365848 -0.06 -0.308706 -0.524029 -0.054163 2.378499 -0.075
100
+ O O56 1 0.04960573 0.09044991 0.38538743 1 -0.588908 0.068972 2.12327 0.09 -0.557866 0.048956 2.398759 0.071 -0.60081 0.038969 2.391686 0.059 -0.30862 -0.529119 0.054439 2.403465 0.076
101
+ O O57 1 0.95036677 0.90952598 0.61460598 1 -0.588874 0.068962 2.12349 0.09 -0.557724 0.048948 2.39894 0.071 -0.600675 0.038962 2.391877 0.059 -0.308575 -0.528974 0.054432 2.403639 0.076
102
+ O O58 1 0.27067420 0.23022817 0.59064268 1 -0.609594 -0.000381 2.176747 -0.001 -0.577655 -0.000167 2.44231 0.0 -0.598613 -0.000144 2.426441 0.0 -0.414198 -0.562298 -0.000213 2.453226 0.0
103
+ O O59 1 0.72934635 0.76977163 0.40934105 1 -0.609674 -0.000383 2.1767 -0.001 -0.577676 -0.000167 2.442386 0.0 -0.598603 -0.000144 2.42645 0.0 -0.414247 -0.562323 -0.000212 2.453304 0.0
104
+ F F60 1 0.27186612 0.14093215 0.91042546 1 -0.271502 6e-06 1.16418 0.0 -0.221414 7e-06 1.327394 0.0 -0.233079 4e-06 1.313754 0.0 -0.094525 -0.213017 1e-05 1.33678 0.0
105
+ F F61 1 0.72819639 0.85910291 0.08958828 1 -0.271701 7e-06 1.163949 0.0 -0.221634 7e-06 1.327232 0.0 -0.233303 4e-06 1.313591 0.0 -0.094712 -0.213231 1e-05 1.336631 0.0
106
+ F F62 1 0.26248343 0.42491077 0.97508906 1 -0.269657 -1.7e-05 1.138061 0.0 -0.224757 -1.9e-05 1.294599 0.0 -0.234785 -1.7e-05 1.278684 0.0 -0.104922 -0.217558 -2.3e-05 1.305669 0.0
107
+ F F63 1 0.73748384 0.57511597 0.02492198 1 -0.269854 -1.7e-05 1.137879 0.0 -0.224837 -1.8e-05 1.294365 0.0 -0.23487 -1.6e-05 1.27845 0.0 -0.10486 -0.217629 -2.3e-05 1.305447 0.0
108
+ F F64 1 0.96122658 0.26091692 0.93426963 1 -0.255396 -7e-06 1.160668 0.0 -0.211842 -7e-06 1.322132 0.0 -0.222497 -4e-06 1.30801 0.0 -0.094125 -0.204197 -1.1e-05 1.331915 0.0
109
+ F F65 1 0.03879042 0.73905269 0.06573775 1 -0.255615 -6e-06 1.160393 0.0 -0.212034 -8e-06 1.321906 0.0 -0.222693 -4e-06 1.307778 0.0 -0.094112 -0.204382 -1.1e-05 1.331701 0.0
qmof_database/relaxed_structures/qmof-47ad2b5.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H26Pd5(C11O8)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.25487510
5
+ _cell_length_b 9.63243315
6
+ _cell_length_c 10.65088017
7
+ _cell_angle_alpha 94.35040374
8
+ _cell_angle_beta 114.01267733
9
+ _cell_angle_gamma 114.22112663
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H26Pd5(C11O8)2
12
+ _chemical_formula_sum 'H26 Pd5 C22 O16'
13
+ _cell_volume 756.62529436
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ H H0 1 0.10785949 0.43139565 0.83479131 1 0 0.10433 0.162949 0 0.992129 0
34
+ H H1 1 0.89213950 0.56860399 0.16520860 1 0 0.104322 0.162915 0 0.99207 0
35
+ H H2 1 0.11100928 0.34807528 0.68011632 1 0 0.098842 0.149897 0 0.99186 0
36
+ H H3 1 0.88898906 0.65192318 0.31988423 1 0 0.098855 0.149894 0 0.991862 0
37
+ H H4 1 0.29640872 0.40892418 0.85493492 1 0 0.104007 0.165203 0 0.994062 0
38
+ H H5 1 0.70359091 0.59107665 0.14506436 1 0 0.103987 0.165165 0 0.994098 0
39
+ H H6 1 0.97948763 0.07366621 0.59814108 1 0 0.101614 0.150699 0 1.025341 0
40
+ H H7 1 0.02051255 0.92633344 0.40186018 1 0 0.101615 0.150681 0 1.025306 0
41
+ H H8 1 0.67384219 0.66477359 0.55698033 1 0 0.10189 0.152357 0 0.990738 0
42
+ H H9 1 0.32615917 0.33522605 0.44302134 1 0 0.101895 0.152389 0 0.990726 0
43
+ H H10 1 0.88179352 0.72716684 0.55474358 1 0 0.101792 0.155444 0 0.993229 0
44
+ H H11 1 0.11820904 0.27283280 0.44525945 1 0 0.101787 0.155463 0 0.993205 0
45
+ H H12 1 0.73907473 0.80656401 0.46370355 1 0 0.097073 0.157087 0 1.01686 0
46
+ H H13 1 0.26092717 0.19343444 0.53629917 1 0 0.097079 0.157121 0 1.016833 0
47
+ H H14 1 0.55775884 0.21605936 0.53605507 1 0 0.098871 0.15746 0 1.000675 0
48
+ H H15 1 0.44223831 0.78393910 0.46394413 1 0 0.098868 0.157455 0 1.000679 0
49
+ H H16 1 0.77772222 0.33169968 0.55490337 1 0 0.106077 0.162702 0 0.977006 0
50
+ H H17 1 0.22227676 0.66829996 0.44509655 1 0 0.106074 0.162708 0 0.976996 0
51
+ H H18 1 0.72830740 0.15813552 0.61280919 1 0 0.098238 0.162748 0 1.015979 0
52
+ H H19 1 0.27168908 0.84186174 0.38718875 1 0 0.098256 0.162777 0 1.015956 0
53
+ H H20 1 0.59793681 0.48800676 0.71113672 1 0 0.096418 0.150527 0 1.001951 0
54
+ H H21 1 0.40206336 0.51199288 0.28886361 1 0 0.096411 0.150508 0 1.001962 0
55
+ H H22 1 0.81461755 0.49575777 0.77042760 1 0 0.09728 0.154562 0 1.018374 0
56
+ H H23 1 0.18538329 0.50424306 0.22957398 1 0 0.097296 0.15456 0 1.018347 0
57
+ H H24 1 0.76686446 0.57543308 0.89345611 1 0 0.105244 0.180827 0 1.014525 0
58
+ H H25 1 0.23313520 0.42456776 0.10654506 1 0 0.105222 0.180821 0 1.014548 0
59
+ Pd Pd26 1 0.00000184 0.00000119 0.00000072 1 0 0.748095 0.463271 0 3.290326 0
60
+ Pd Pd27 1 0.32333425 0.94969398 0.06647129 1 0 0.628783 0.292571 0 3.608508 0
61
+ Pd Pd28 1 0.67666640 0.05030445 0.93352631 1 0 0.628802 0.292578 0 3.608653 0
62
+ Pd Pd29 1 0.33206347 0.03846289 0.83584691 1 0 0.650886 0.329927 0 3.524265 0
63
+ Pd Pd30 1 0.66793667 0.96153674 0.16415153 1 0 0.650878 0.329909 0 3.524277 0
64
+ C C31 1 0.14839612 0.35453309 0.79282414 1 0 -0.240607 -0.481764 0 3.882138 0
65
+ C C32 1 0.85160287 0.64546656 0.20717578 1 0 -0.240585 -0.481681 0 3.882083 0
66
+ C C33 1 0.06450982 0.19306352 0.81192075 1 0 0.110647 0.467797 0 3.998423 0
67
+ C C34 1 0.93549036 0.80693613 0.18808051 1 0 0.110667 0.467827 0 3.998397 0
68
+ C C35 1 0.98449653 0.05543925 0.69906234 1 0 -0.169858 -0.471848 0 3.972354 0
69
+ C C36 1 0.01550484 0.94456039 0.30093934 1 0 -0.169867 -0.471838 0 3.972291 0
70
+ C C37 1 0.88414544 0.89744694 0.69603903 1 0 0.111559 0.472168 0 3.995733 0
71
+ C C38 1 0.11585357 0.10255271 0.30396277 1 0 0.111548 0.472159 0 3.995717 0
72
+ C C39 1 0.78710257 0.76659613 0.55861098 1 0 -0.239001 -0.477439 0 3.871352 0
73
+ C C40 1 0.21289878 0.23340351 0.44138975 1 0 -0.239001 -0.477532 0 3.871332 0
74
+ C C41 1 0.61097544 0.11510906 0.38386370 1 0 0.206397 0.664565 0 4.080521 0
75
+ C C42 1 0.38902117 0.88489059 0.61613445 1 0 0.206322 0.664547 0 4.080553 0
76
+ C C43 1 0.67113693 0.21055240 0.53126139 1 0 -0.242074 -0.516254 0 3.864571 0
77
+ C C44 1 0.32886034 0.78944844 0.46873708 1 0 -0.242082 -0.516276 0 3.864516 0
78
+ C C45 1 0.63523068 0.32195115 0.82775789 1 0 0.204866 0.657376 0 4.092002 0
79
+ C C46 1 0.36476950 0.67804850 0.17224338 1 0 0.204872 0.65736 0 4.092113 0
80
+ C C47 1 0.70700493 0.47843760 0.79666443 1 0 -0.248543 -0.532747 0 3.889333 0
81
+ C C48 1 0.29299591 0.52156324 0.20333715 1 0 -0.248542 -0.532736 0 3.889394 0
82
+ C C49 1 0.20510639 0.82960642 0.86246138 1 0 -0.083176 0.069287 0 4.035801 0
83
+ C C50 1 0.79489493 0.17039321 0.13753746 1 0 -0.083165 0.069287 0 4.035808 0
84
+ C C51 1 0.40432584 0.16001880 0.02928543 1 0 -0.088844 0.049132 0 4.065878 0
85
+ C C52 1 0.59567547 0.83998082 0.97071247 1 0 -0.088837 0.049099 0 4.065991 0
86
+ O O53 1 0.07572292 0.19564248 0.93675784 1 0 -0.304225 -0.360074 0 2.462438 0
87
+ O O54 1 0.92427791 0.80435835 0.06324279 1 0 -0.304236 -0.360089 0 2.462383 0
88
+ O O55 1 0.86988597 0.85085891 0.80234565 1 0 -0.301088 -0.353304 0 2.43486 0
89
+ O O56 1 0.13011370 0.14914193 0.19765646 1 0 -0.301074 -0.353286 0 2.434879 0
90
+ O O57 1 0.44942067 0.07048575 0.28826160 1 0 -0.33544 -0.454069 0 2.352379 0
91
+ O O58 1 0.55057841 0.92951627 0.71173569 1 0 -0.335424 -0.454066 0 2.352298 0
92
+ O O59 1 0.72740960 0.08808599 0.36744453 1 0 -0.340025 -0.47603 0 2.324151 0
93
+ O O60 1 0.27258700 0.91191365 0.63255268 1 0 -0.339976 -0.476039 0 2.324325 0
94
+ O O61 1 0.46900547 0.25517770 0.79803603 1 0 -0.339797 -0.471959 0 2.343847 0
95
+ O O62 1 0.53099284 0.74482075 0.20196263 1 0 -0.3398 -0.471912 0 2.343869 0
96
+ O O63 1 0.74623931 0.26982909 0.88291800 1 0 -0.334348 -0.441671 0 2.310663 0
97
+ O O64 1 0.25376088 0.73017056 0.11708422 1 0 -0.334353 -0.441696 0 2.310634 0
98
+ O O65 1 0.11439626 0.69599383 0.79106715 1 0 -0.168057 -0.141369 0 2.399292 0
99
+ O O66 1 0.88560507 0.30400580 0.20893170 1 0 -0.16806 -0.141371 0 2.399256 0
100
+ O O67 1 0.47899610 0.29426263 0.09580500 1 0 -0.163781 -0.118365 0 2.384798 0
101
+ O O68 1 0.52100521 0.70573699 0.90419290 1 0 -0.163801 -0.118365 0 2.384847 0
qmof_database/relaxed_structures/qmof-496b57a.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdPH13C15N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.17058035
5
+ _cell_length_b 9.48213058
6
+ _cell_length_c 11.07809239
7
+ _cell_angle_alpha 101.66770160
8
+ _cell_angle_beta 99.93949206
9
+ _cell_angle_gamma 113.41707827
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdPH13C15N2O5
12
+ _chemical_formula_sum 'Cd2 P2 H26 C30 N4 O10'
13
+ _cell_volume 740.11406953
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 0.88315023 0.42526210 0.82999269 1 0 1.163621 0 1.6694 0 0 0.969674 0 2.115726 0 0 1.025899 0 2.064719 0 0 0.791248 0.928209 0 2.151577 0
49
+ Cd Cd1 1 0.11684849 0.57473671 0.17000638 1 0 1.163631 0 1.669402 0 0 0.969693 0 2.115731 0 0 1.025916 0 2.064725 0 0 0.791245 0.928227 0 2.151581 0
50
+ P P2 1 0.06601488 0.21135191 0.97722339 1 0 1.501691 0 4.776032 0 0 1.345468 0 5.278485 0 0 1.394233 0 5.240809 0 0 0.341558 1.309467 0 5.305307 0
51
+ P P3 1 0.93398445 0.78864810 0.02277596 1 0 1.50166 0 4.77606 0 0 1.345432 0 5.278519 0 0 1.394197 0 5.240842 0 0 0.34153 1.309432 0 5.305342 0
52
+ H H4 1 0.07480672 0.07522914 0.12220104 1 0 0.428057 0 0.890401 0 0 0.393911 0 0.959362 0 0 0.405697 0 0.942774 0 0 0.295225 0.384704 0 0.972191 0
53
+ H H5 1 0.92519386 0.92477088 0.87779846 1 0 0.428048 0 0.890414 0 0 0.3939 0 0.959379 0 0 0.405686 0 0.94279 0 0 0.295223 0.384694 0 0.972206 0
54
+ H H6 1 0.41100260 0.57034103 0.43596711 1 0 0.108375 0 0.969635 0 0 0.116712 0 1.033914 0 0 0.120049 0 1.032557 0 0 0.103255 0.114288 0 1.035126 0
55
+ H H7 1 0.58899861 0.42966018 0.56403359 1 0 0.108381 0 0.969644 0 0 0.116721 0 1.033917 0 0 0.120055 0 1.032562 0 0 0.103257 0.114296 0 1.035129 0
56
+ H H8 1 0.66036506 0.05914852 0.62758162 1 0 0.078451 0 0.938031 0 0 0.087636 0 1.003124 0 0 0.089967 0 1.000888 0 0 0.118337 0.085642 0 1.005185 0
57
+ H H9 1 0.33963679 0.94085150 0.37241984 1 0 0.078391 0 0.938066 0 0 0.087605 0 1.003124 0 0 0.089948 0 1.000874 0 0 0.118324 0.085602 0 1.005194 0
58
+ H H10 1 0.25796793 0.78256638 0.92691043 1 0 0.094148 0 0.939849 0 0 0.101292 0 1.005026 0 0 0.104244 0 1.001309 0 0 0.122517 0.099099 0 1.007742 0
59
+ H H11 1 0.74203517 0.21743365 0.07309118 1 0 0.094148 0 0.939839 0 0 0.101303 0 1.005008 0 0 0.104256 0 1.001288 0 0 0.122519 0.099109 0 1.007724 0
60
+ H H12 1 0.17612422 0.29416585 0.31765152 1 0 0.126009 0 0.966506 0 0 0.137034 0 1.02373 0 0 0.140305 0 1.022277 0 0 0.110763 0.13451 0 1.024884 0
61
+ H H13 1 0.82387698 0.70583536 0.68234918 1 0 0.126028 0 0.966524 0 0 0.13705 0 1.023749 0 0 0.140322 0 1.022297 0 0 0.110779 0.134527 0 1.024904 0
62
+ H H14 1 0.39611037 0.32996536 0.05042232 1 0 0.128926 0 0.954296 0 0 0.142125 0 1.012541 0 0 0.144202 0 1.013494 0 0 0.101652 0.140517 0 1.012088 0
63
+ H H15 1 0.60388956 0.67003585 0.94957642 1 0 0.128933 0 0.954264 0 0 0.142133 0 1.012505 0 0 0.14421 0 1.01346 0 0 0.101657 0.140527 0 1.012052 0
64
+ H H16 1 0.30123746 0.12926761 0.95013856 1 0 0.127342 0 0.93822 0 0 0.142107 0 0.994487 0 0 0.144516 0 0.994007 0 0 0.104246 0.140169 0 0.995114 0
65
+ H H17 1 0.69876375 0.87073361 0.04986214 1 0 0.12734 0 0.938206 0 0 0.142103 0 0.994472 0 0 0.144513 0 0.993992 0 0 0.104254 0.140165 0 0.995099 0
66
+ H H18 1 0.52656057 0.93812376 0.84769880 1 0 0.126933 0 0.936964 0 0 0.137024 0 0.993237 0 0 0.140637 0 0.991767 0 0 0.1155 0.134314 0 0.994519 0
67
+ H H19 1 0.47344188 0.06187747 0.15230204 1 0 0.12693 0 0.936976 0 0 0.137025 0 0.993246 0 0 0.140639 0 0.991776 0 0 0.115511 0.134315 0 0.994527 0
68
+ H H20 1 0.55344552 0.80483941 0.63813105 1 0 0.096044 0 0.938157 0 0 0.110681 0 0.994359 0 0 0.112895 0 0.993304 0 0 0.110691 0.109227 0 0.994972 0
69
+ H H21 1 0.44655507 0.19516060 0.36186936 1 0 0.096059 0 0.938142 0 0 0.110697 0 0.994345 0 0 0.112911 0 0.993291 0 0 0.110689 0.109243 0 0.994957 0
70
+ H H22 1 0.22299200 0.22279371 0.75684948 1 0 0.089521 0 0.941055 0 0 0.105629 0 1.003935 0 0 0.107288 0 1.003927 0 0 0.097388 0.104629 0 1.003799 0
71
+ H H23 1 0.77700550 0.77720268 0.24314991 1 0 0.089505 0 0.940987 0 0 0.105645 0 1.003827 0 0 0.107303 0 1.003817 0 0 0.097382 0.104645 0 1.003692 0
72
+ H H24 1 0.32761354 0.42142937 0.85769563 1 0 0.099916 0 0.939607 0 0 0.114509 0 1.001046 0 0 0.116355 0 1.001152 0 0 0.097923 0.113241 0 1.000973 0
73
+ H H25 1 0.67238330 0.57856823 0.14230209 1 0 0.099965 0 0.939556 0 0 0.114537 0 1.001027 0 0 0.116383 0 1.001124 0 0 0.097954 0.113269 0 1.000954 0
74
+ H H26 1 0.65955790 0.90343025 0.41377452 1 0 0.106696 0 0.953041 0 0 0.118181 0 1.010893 0 0 0.120937 0 1.010823 0 0 0.108875 0.116156 0 1.011285 0
75
+ H H27 1 0.34044521 0.09656977 0.58622800 1 0 0.106699 0 0.953051 0 0 0.118163 0 1.010931 0 0 0.120921 0 1.010857 0 0 0.108861 0.116138 0 1.011323 0
76
+ H H28 1 0.90419089 0.04346353 0.31030388 1 0 0.114536 0 0.932491 0 0 0.127589 0 0.988104 0 0 0.130225 0 0.986489 0 0 0.116495 0.125831 0 0.988977 0
77
+ H H29 1 0.09580844 0.95653648 0.68969548 1 0 0.114549 0 0.932522 0 0 0.127608 0 0.98813 0 0 0.130245 0 0.986515 0 0 0.116506 0.12585 0 0.989002 0
78
+ C C30 1 0.02038355 0.34323408 0.58612960 1 0 0.128894 0 3.757463 0 0 0.122116 0 3.993677 0 0 0.126696 0 4.016242 0 0 0.118715 0.118731 0 3.979094 0
79
+ C C31 1 0.97961825 0.65676834 0.41387048 1 0 0.128965 0 3.757561 0 0 0.122201 0 3.993741 0 0 0.126782 0 4.016303 0 0 0.118783 0.118822 0 3.979165 0
80
+ C C32 1 0.51852578 0.32631504 0.82582855 1 0 0.669034 0 3.881762 0 0 0.627556 0 4.174232 0 0 0.660478 0 4.169616 0 0 0.185554 0.605361 0 4.176192 0
81
+ C C33 1 0.48147233 0.67368255 0.17417113 1 0 0.669041 0 3.881914 0 0 0.6275 0 4.174442 0 0 0.660419 0 4.169829 0 0 0.185523 0.605304 0 4.176404 0
82
+ C C34 1 0.03244041 0.26564366 0.46608700 1 0 0.032182 0 3.780443 0 0 0.049075 0 4.011833 0 0 0.046681 0 4.036438 0 0 0.000366 0.049684 0 3.996912 0
83
+ C C35 1 0.96755828 0.73435755 0.53391159 1 0 0.032164 0 3.780444 0 0 0.04907 0 4.011818 0 0 0.046676 0 4.036423 0 0 0.000368 0.04968 0 3.996895 0
84
+ C C36 1 0.30487005 0.50619338 0.47885360 1 0 -0.095459 0 3.739413 0 0 -0.118897 0 3.997799 0 0 -0.121736 0 4.019617 0 0 -0.084986 -0.117048 0 3.982835 0
85
+ C C37 1 0.69512742 0.49380542 0.52114532 1 0 -0.095445 0 3.739295 0 0 -0.118884 0 3.99768 0 0 -0.121721 0 4.0195 0 0 -0.084965 -0.117035 0 3.982717 0
86
+ C C38 1 0.76277969 0.11393506 0.57853440 1 0 0.147265 0 3.710603 0 0 0.112846 0 3.969986 0 0 0.12168 0 3.986294 0 0 0.056117 0.106858 0 3.959315 0
87
+ C C39 1 0.23722336 0.88606977 0.42146716 1 0 0.147378 0 3.710309 0 0 0.112941 0 3.969675 0 0 0.121766 0 3.985979 0 0 0.056133 0.10696 0 3.95901 0
88
+ C C40 1 0.27308205 0.73065434 0.83490401 1 0 0.165802 0 3.655788 0 0 0.130293 0 3.916526 0 0 0.139518 0 3.932037 0 0 0.066573 0.124136 0 3.905515 0
89
+ C C41 1 0.72691915 0.26934688 0.16509669 1 0 0.165864 0 3.655818 0 0 0.130347 0 3.916556 0 0 0.139572 0 3.93207 0 0 0.066601 0.124191 0 3.905542 0
90
+ C C42 1 0.30152301 0.58627146 0.60181548 1 0 0.028877 0 3.787036 0 0 0.043872 0 4.019773 0 0 0.041979 0 4.043338 0 0 0.000686 0.04563 0 4.003506 0
91
+ C C43 1 0.69847818 0.41372976 0.39818432 1 0 0.028869 0 3.787052 0 0 0.043863 0 4.019801 0 0 0.041969 0 4.043369 0 0 0.000691 0.04563 0 4.003538 0
92
+ C C44 1 0.17523420 0.35192230 0.41305081 1 0 -0.10873 0 3.71222 0 0 -0.134046 0 3.969174 0 0 -0.137877 0 3.991303 0 0 -0.087713 -0.130989 0 3.954311 0
93
+ C C45 1 0.82476512 0.64808011 0.58694898 1 0 -0.108784 0 3.71214 0 0 -0.134104 0 3.969094 0 0 -0.137935 0 3.991223 0 0 -0.087785 -0.131047 0 3.954234 0
94
+ C C46 1 0.29318541 0.24396534 0.96024743 1 0 -0.438308 0 3.717407 0 0 -0.455644 0 3.963772 0 0 -0.46462 0 3.972473 0 0 -0.176813 -0.44925 0 3.958404 0
95
+ C C47 1 0.70681518 0.75603467 0.03975298 1 0 -0.438306 0 3.717367 0 0 -0.455639 0 3.96372 0 0 -0.464618 0 3.972417 0 0 -0.176809 -0.449245 0 3.958351 0
96
+ C C48 1 0.42368412 0.81635261 0.79103229 1 0 -0.105144 0 3.691097 0 0 -0.118662 0 3.945988 0 0 -0.125458 0 3.966028 0 0 -0.073034 -0.113649 0 3.931751 0
97
+ C C49 1 0.57631770 0.18364742 0.20896737 1 0 -0.105151 0 3.691079 0 0 -0.118684 0 3.945995 0 0 -0.125474 0 3.966024 0 0 -0.073066 -0.11367 0 3.931757 0
98
+ C C50 1 0.43742982 0.74344037 0.67457172 1 0 -0.029193 0 3.663808 0 0 -0.055129 0 3.91134 0 0 -0.052553 0 3.929413 0 0 -0.056077 -0.056277 0 3.898265 0
99
+ C C51 1 0.56257013 0.25656084 0.32542883 1 0 -0.02923 0 3.663787 0 0 -0.055167 0 3.911332 0 0 -0.052591 0 3.929407 0 0 -0.056077 -0.056316 0 3.898257 0
100
+ C C52 1 0.15662194 0.50766020 0.65483458 1 0 0.125153 0 3.76152 0 0 0.118915 0 3.998667 0 0 0.122856 0 4.021531 0 0 0.116887 0.116142 0 3.983362 0
101
+ C C53 1 0.84337677 0.49233861 0.34516449 1 0 0.125186 0 3.761516 0 0 0.118941 0 3.998665 0 0 0.122883 0 4.021529 0 0 0.116889 0.116143 0 3.983391 0
102
+ C C54 1 0.33203830 0.30543337 0.84620260 1 0 -0.197207 0 3.69138 0 0 -0.235977 0 3.939473 0 0 -0.240374 0 3.947916 0 0 -0.162178 -0.233108 0 3.933596 0
103
+ C C55 1 0.66795670 0.69456300 0.15379650 1 0 -0.197277 0 3.691278 0 0 -0.236021 0 3.939353 0 0 -0.240407 0 3.947784 0 0 -0.162217 -0.233152 0 3.933479 0
104
+ C C56 1 0.76432745 0.02779191 0.45994049 1 0 -0.131443 0 3.746244 0 0 -0.145932 0 4.004577 0 0 -0.153512 0 4.026866 0 0 -0.087053 -0.141813 0 3.991444 0
105
+ C C57 1 0.23567192 0.97220809 0.54006157 1 0 -0.131407 0 3.74635 0 0 -0.145879 0 4.004687 0 0 -0.15346 0 4.026981 0 0 -0.087016 -0.141759 0 3.991548 0
106
+ C C58 1 0.89857297 0.10450450 0.40313189 1 0 -0.036441 0 3.661336 0 0 -0.061883 0 3.908796 0 0 -0.059239 0 3.927551 0 0 -0.058103 -0.063517 0 3.897786 0
107
+ C C59 1 0.10143070 0.89549914 0.59686863 1 0 -0.036478 0 3.661577 0 0 -0.061919 0 3.908998 0 0 -0.059276 0 3.927752 0 0 -0.058121 -0.063555 0 3.897991 0
108
+ N N60 1 0.14426111 0.58143622 0.76892237 1 0 -0.365836 0 3.252353 0 0 -0.296338 0 3.521438 0 0 -0.316512 0 3.540618 0 0 -0.322031 -0.282279 0 3.508038 0
109
+ N N61 1 0.85573948 0.41856380 0.23107804 1 0 -0.365878 0 3.252404 0 0 -0.296381 0 3.521502 0 0 -0.316557 0 3.540683 0 0 -0.322042 -0.282313 0 3.508106 0
110
+ N N62 1 0.88574494 0.26651209 0.63870197 1 0 -0.364925 0 3.283269 0 0 -0.294909 0 3.552507 0 0 -0.314248 0 3.570144 0 0 -0.323801 -0.281738 0 3.540071 0
111
+ N N63 1 0.11425256 0.73348670 0.36129876 1 0 -0.365057 0 3.283276 0 0 -0.295061 0 3.552548 0 0 -0.314401 0 3.570189 0 0 -0.323861 -0.28189 0 3.540109 0
112
+ O O64 1 0.04531374 0.36720054 0.98587566 1 0 -0.876117 0 2.049807 0 0 -0.766495 0 2.340503 0 0 -0.798106 0 2.318118 0 0 -0.390266 -0.742534 0 2.356456 0
113
+ O O65 1 0.95468375 0.63279825 0.01412417 1 0 -0.876127 0 2.049771 0 0 -0.766502 0 2.340469 0 0 -0.798114 0 2.318081 0 0 -0.390272 -0.74254 0 2.356421 0
114
+ O O66 1 0.06190467 0.18035488 0.11168484 1 0 -0.785723 0 2.028812 0 0 -0.712295 0 2.264535 0 0 -0.733949 0 2.240337 0 0 -0.391082 -0.695544 0 2.281423 0
115
+ O O67 1 0.93809467 0.81964513 0.88831542 1 0 -0.785692 0 2.02886 0 0 -0.712261 0 2.264584 0 0 -0.733914 0 2.240383 0 0 -0.391061 -0.695509 0 2.281469 0
116
+ O O68 1 0.91848293 0.06829002 0.86515181 1 0 -0.842375 0 1.877172 0 0 -0.771977 0 2.119425 0 0 -0.796357 0 2.100578 0 0 -0.389739 -0.752714 0 2.131617 0
117
+ O O69 1 0.08151580 0.93170878 0.13484817 1 0 -0.84237 0 1.877166 0 0 -0.771969 0 2.119414 0 0 -0.796349 0 2.100567 0 0 -0.389736 -0.752704 0 2.131606 0
118
+ O O70 1 0.59611138 0.43233075 0.77145985 1 0 -0.662957 0 1.939269 0 0 -0.59922 0 2.180992 0 0 -0.627936 0 2.172172 0 0 -0.342626 -0.578969 0 2.186125 0
119
+ O O71 1 0.40388672 0.56766924 0.22854026 1 0 -0.662947 0 1.939383 0 0 -0.599192 0 2.181132 0 0 -0.627908 0 2.172315 0 0 -0.342603 -0.57894 0 2.186266 0
120
+ O O72 1 0.59281939 0.24207824 0.86365268 1 0 -0.647613 0 1.908373 0 0 -0.586841 0 2.140345 0 0 -0.614869 0 2.13208 0 0 -0.335065 -0.56712 0 2.145083 0
121
+ O O73 1 0.40717874 0.75791935 0.13634790 1 0 -0.647584 0 1.908389 0 0 -0.586811 0 2.140402 0 0 -0.614837 0 2.132141 0 0 -0.335054 -0.56709 0 2.145142 0
qmof_database/relaxed_structures/qmof-4ad49e7.cif ADDED
@@ -0,0 +1,259 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_La2Mg3H30C42(NO5)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.22557753
5
+ _cell_length_b 15.70406796
6
+ _cell_length_c 15.70405634
7
+ _cell_angle_alpha 119.99992841
8
+ _cell_angle_beta 90.00004519
9
+ _cell_angle_gamma 89.99997777
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural La2Mg3H30C42(NO5)6
12
+ _chemical_formula_sum 'La4 Mg6 H60 C84 N12 O60'
13
+ _cell_volume 3251.83672123
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
+ La La0 1 0.75000000 0.33333265 0.66666794 1 2.237725 0 1.446661 1.667603 0 2.61631 0
35
+ La La1 1 0.74999979 0.66666716 0.33333294 1 2.237728 0 1.446689 1.667591 0 2.616313 0
36
+ La La2 1 0.25000037 0.66666790 0.33333201 1 2.237742 0 1.446633 1.667576 0 2.616325 0
37
+ La La3 1 0.24999992 0.33333138 0.66666648 1 2.237744 0 1.446651 1.667578 0 2.616306 0
38
+ Mg Mg4 1 0.99999961 0.50000028 0.50000017 1 1.67213 0 0.786223 1.352411 0 1.409709 0
39
+ Mg Mg5 1 0.00000020 0.00000035 0.50000004 1 1.672847 0 0.786261 1.352446 0 1.409645 0
40
+ Mg Mg6 1 0.00000031 0.49999962 0.99999956 1 1.67275 0 0.786307 1.352478 0 1.409646 0
41
+ Mg Mg7 1 0.49999953 0.50000027 0.49999998 1 1.672139 0 0.786253 1.35244 0 1.409714 0
42
+ Mg Mg8 1 0.49999973 0.49999962 0.99999975 1 1.672843 0 0.786271 1.352455 0 1.409671 0
43
+ Mg Mg9 1 0.50000028 0.00000036 0.50000023 1 1.672761 0 0.786315 1.352474 0 1.409669 0
44
+ H H10 1 0.94781903 0.36849518 0.53523484 1 0.635918 0 0.296473 0.382752 0 0.953884 0
45
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210
+ O O176 1 0.90489956 0.61208767 0.05544202 1 -1.205938 0 -0.322313 -0.580624 0 2.223734 0
211
+ O O177 1 0.85887312 0.61680045 0.19484856 1 -1.177945 0 -0.360299 -0.593736 0 2.264925 0
212
+ O O178 1 0.59510068 0.61208804 0.55664416 1 -1.202031 0 -0.322286 -0.580621 0 2.223749 0
213
+ O O179 1 0.64112581 0.61680163 0.42195152 1 -1.173194 0 -0.360334 -0.593777 0 2.264981 0
214
+ O O180 1 0.59509986 0.44335854 0.05544811 1 -1.202044 0 -0.322296 -0.58069 0 2.223854 0
215
+ O O181 1 0.64112573 0.57805121 0.19485112 1 -1.20313 0 -0.360373 -0.593866 0 2.264926 0
216
+ O O182 1 0.59509923 0.94455725 0.38791165 1 -1.205879 0 -0.322322 -0.58065 0 2.223775 0
217
+ O O183 1 0.64112510 0.80515156 0.38319822 1 -1.178273 0 -0.36031 -0.593732 0 2.264929 0
218
+ O O184 1 0.59510002 0.38791241 0.44335724 1 -1.202008 0 -0.322268 -0.580661 0 2.223783 0
219
+ O O185 1 0.64112592 0.38319946 0.57805055 1 -1.173247 0 -0.360356 -0.593811 0 2.26499 0
220
+ O O186 1 0.59510085 0.55664201 0.94455191 1 -1.20203 0 -0.32231 -0.580689 0 2.223835 0
221
+ O O187 1 0.64112600 0.42194970 0.80514857 1 -1.203111 0 -0.360367 -0.593862 0 2.264945 0
222
+ O O188 1 0.59510016 0.05544329 0.61208837 1 -1.205909 0 -0.322315 -0.58063 0 2.22378 0
223
+ O O189 1 0.64112926 0.19484798 0.61680157 1 -1.178273 0 -0.360328 -0.593743 0 2.265033 0
224
+ O O190 1 0.09509991 0.44335622 0.38791060 1 -1.201988 0 -0.322258 -0.580602 0 2.223702 0
225
+ O O191 1 0.14112506 0.57805002 0.38319823 1 -1.173231 0 -0.360353 -0.5938 0 2.264986 0
226
+ O O192 1 0.09509922 0.94455039 0.55664149 1 -1.20201 0 -0.322316 -0.580702 0 2.223869 0
227
+ O O193 1 0.14112635 0.80514847 0.42194904 1 -1.203122 0 -0.360369 -0.593873 0 2.264943 0
228
+ O O194 1 0.09509974 0.61208967 0.05544225 1 -1.205961 0 -0.322364 -0.580695 0 2.223701 0
229
+ O O195 1 0.14112695 0.61680547 0.19484963 1 -1.178191 0 -0.360262 -0.593702 0 2.264947 0
230
+ O O196 1 0.09510063 0.55664248 0.61209088 1 -1.201882 0 -0.3223 -0.580696 0 2.22367 0
231
+ O O197 1 0.14112585 0.42194879 0.61680191 1 -1.173282 0 -0.360385 -0.593904 0 2.264891 0
232
+ O O198 1 0.09510132 0.05544650 0.44335671 1 -1.20206 0 -0.322333 -0.580695 0 2.223785 0
233
+ O O199 1 0.14112785 0.19485127 0.57804762 1 -1.203042 0 -0.36034 -0.593816 0 2.264913 0
234
+ O O200 1 0.09510146 0.38791151 0.94455803 1 -1.205935 0 -0.322325 -0.580644 0 2.223726 0
235
+ O O201 1 0.14112856 0.38319571 0.80515068 1 -1.178223 0 -0.360309 -0.593736 0 2.265018 0
236
+ O O202 1 0.40489969 0.38791050 0.44335525 1 -1.201992 0 -0.32231 -0.580675 0 2.223585 0
237
+ O O203 1 0.35887324 0.38319527 0.57804698 1 -1.173375 0 -0.360316 -0.593771 0 2.264898 0
238
+ O O204 1 0.40490117 0.55664211 0.94455047 1 -1.202017 0 -0.322337 -0.580729 0 2.223871 0
239
+ O O205 1 0.35887399 0.42194933 0.80514883 1 -1.203119 0 -0.360363 -0.59386 0 2.264904 0
240
+ O O206 1 0.40490048 0.05544175 0.61208602 1 -1.205887 0 -0.322331 -0.58065 0 2.223725 0
241
+ O O207 1 0.35887330 0.19484761 0.61680183 1 -1.178242 0 -0.360294 -0.593728 0 2.264948 0
242
+ O O208 1 0.40489903 0.61208804 0.55664409 1 -1.202032 0 -0.322286 -0.580624 0 2.223784 0
243
+ O O209 1 0.35887379 0.61680162 0.42195141 1 -1.173193 0 -0.360309 -0.593746 0 2.264982 0
244
+ O O210 1 0.40489952 0.44335854 0.05544804 1 -1.20205 0 -0.322272 -0.580649 0 2.223907 0
245
+ O O211 1 0.35887436 0.57805121 0.19485101 1 -1.203147 0 -0.360369 -0.593862 0 2.264939 0
246
+ O O212 1 0.40489955 0.94455889 0.38791249 1 -1.205892 0 -0.322364 -0.580677 0 2.223713 0
247
+ O O213 1 0.35887308 0.80515257 0.38319838 1 -1.178223 0 -0.360307 -0.59375 0 2.265011 0
248
+ O O214 1 0.00000013 0.36341860 0.49491773 1 -1.304681 0 -0.616883 -0.819457 0 1.983421 0
249
+ O O215 1 0.00000023 0.13150077 0.63658284 1 -1.303156 0 -0.616855 -0.819427 0 1.983443 0
250
+ O O216 1 0.00000025 0.50508041 0.86850056 1 -1.315799 0 -0.61687 -0.819423 0 1.983543 0
251
+ O O217 1 0.00000008 0.63658195 0.50508184 1 -1.304642 0 -0.616874 -0.819439 0 1.983458 0
252
+ O O218 1 0.00000014 0.86850041 0.36341775 1 -1.303173 0 -0.616875 -0.819474 0 1.983404 0
253
+ O O219 1 0.00000012 0.49491977 0.13149976 1 -1.315797 0 -0.616879 -0.819429 0 1.983495 0
254
+ O O220 1 0.50000013 0.49491815 0.36341817 1 -1.30466 0 -0.616871 -0.819432 0 1.983461 0
255
+ O O221 1 0.50000001 0.63658201 0.13149978 1 -1.303173 0 -0.616875 -0.819463 0 1.98342 0
256
+ O O222 1 0.50000011 0.86849995 0.50508067 1 -1.315807 0 -0.616862 -0.819398 0 1.98352 0
257
+ O O223 1 0.49999958 0.50508239 0.63658178 1 -1.304684 0 -0.616889 -0.819464 0 1.983442 0
258
+ O O224 1 0.49999970 0.36341753 0.86849990 1 -1.303163 0 -0.616873 -0.819437 0 1.983437 0
259
+ O O225 1 0.50000026 0.13150023 0.49491964 1 -1.315794 0 -0.616876 -0.819408 0 1.983528 0
qmof_database/relaxed_structures/qmof-4fd6966.cif ADDED
@@ -0,0 +1,188 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH9C16NO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.66560608
5
+ _cell_length_b 16.15588679
6
+ _cell_length_c 20.75315377
7
+ _cell_angle_alpha 84.27604359
8
+ _cell_angle_beta 83.52422962
9
+ _cell_angle_gamma 81.69600634
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH9C16NO8
12
+ _chemical_formula_sum 'Zn4 H36 C64 N4 O32'
13
+ _cell_volume 1532.48412375
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.60703553 0.11660812 0.53729580 1 0 1.107948 0 1.766546 0 0 0.924453 0 2.245221 0 0 0.97249 0 2.185715 0 1.302001 0 0.719557 0.890892 0 2.286209 0
50
+ Zn Zn1 1 0.26102699 0.38338241 0.96270628 1 0 1.106688 0 1.767822 0 0 0.923233 0 2.246225 0 0 0.971232 0 2.186786 0 1.303895 0 0.718859 0.889685 0 2.287197 0
51
+ Zn Zn2 1 0.39296603 0.88339178 0.46270410 1 0 1.107931 0 1.766573 0 0 0.924437 0 2.245252 0 0 0.972477 0 2.185747 0 1.301984 0 0.719558 0.890875 0 2.286242 0
52
+ Zn Zn3 1 0.73896988 0.61661749 0.03729399 1 0 1.106679 0 1.767773 0 0 0.92323 0 2.246171 0 0 0.971224 0 2.186735 0 1.303886 0 0.718862 0.889684 0 2.287144 0
53
+ H H4 1 0.80350742 0.75766559 0.85423573 1 0 0.409082 0 0.880959 0 0 0.377609 0 0.96125 0 0 0.390278 0 0.943348 0 0.665085 0 0.30445 0.36871 0 0.970918 0
54
+ H H5 1 0.41554659 0.74236565 0.64575515 1 0 0.409119 0 0.881089 0 0 0.378538 0 0.960044 0 0 0.391209 0 0.942097 0 0.665406 0 0.305211 0.369629 0 0.969834 0
55
+ H H6 1 0.19649204 0.24233431 0.14576412 1 0 0.409064 0 0.88097 0 0 0.377591 0 0.961257 0 0 0.390259 0 0.943368 0 0.665083 0 0.304465 0.368692 0 0.970926 0
56
+ H H7 1 0.58445267 0.25763362 0.35424522 1 0 0.40913 0 0.881112 0 0 0.378552 0 0.960035 0 0 0.391222 0 0.942089 0 0.6654 0 0.305216 0.369643 0 0.969853 0
57
+ H H8 1 0.93465106 0.21420982 0.80053559 1 0 0.396125 0 0.888241 0 0 0.36425 0 0.97059 0 0 0.377327 0 0.956082 0 0.653279 0 0.305399 0.355071 0 0.980713 0
58
+ H H9 1 0.94929604 0.28582089 0.69946144 1 0 0.396227 0 0.887145 0 0 0.364342 0 0.969445 0 0 0.377403 0 0.954954 0 0.651365 0 0.305819 0.355184 0 0.979515 0
59
+ H H10 1 0.06535098 0.78579009 0.19946382 1 0 0.396108 0 0.888258 0 0 0.364237 0 0.970599 0 0 0.377313 0 0.956093 0 0.653272 0 0.305383 0.355059 0 0.98072 0
60
+ H H11 1 0.05070312 0.71417964 0.30053837 1 0 0.396226 0 0.887123 0 0 0.364347 0 0.969426 0 0 0.377408 0 0.954934 0 0.651361 0 0.305813 0.355188 0 0.979497 0
61
+ H H12 1 0.61803843 0.82467055 0.70484740 1 0 0.116997 0 0.944712 0 0 0.123911 0 1.00912 0 0 0.128277 0 1.004775 0 0.133517 0 0.11606 0.120747 0 1.012247 0
62
+ H H13 1 0.14779875 0.67538707 0.79513100 1 0 0.11779 0 0.944642 0 0 0.124507 0 1.009068 0 0 0.128905 0 1.004665 0 0.157505 0 0.116438 0.121286 0 1.012268 0
63
+ H H14 1 0.38196391 0.17532873 0.29515206 1 0 0.117001 0 0.944743 0 0 0.123918 0 1.009145 0 0 0.128284 0 1.0048 0 0.133502 0 0.11606 0.120754 0 1.012272 0
64
+ H H15 1 0.85220023 0.32461284 0.20486932 1 0 0.117751 0 0.944671 0 0 0.124468 0 1.009098 0 0 0.128864 0 1.004696 0 0.157495 0 0.116435 0.121247 0 1.012298 0
65
+ H H16 1 0.32317907 0.02786333 0.82419068 1 0 0.110031 0 0.954646 0 0 0.116354 0 1.022564 0 0 0.120578 0 1.018298 0 0.118453 0 0.112369 0.113331 0 1.025586 0
66
+ H H17 1 0.17517132 0.47220003 0.67580933 1 0 0.110835 0 0.954541 0 0 0.117023 0 1.022396 0 0 0.121305 0 1.018072 0 0.119689 0 0.112429 0.11392 0 1.0255 0
67
+ H H18 1 0.67682039 0.97213658 0.17580916 1 0 0.110024 0 0.954609 0 0 0.11635 0 1.022524 0 0 0.120574 0 1.018256 0 0.118449 0 0.112354 0.113326 0 1.025546 0
68
+ H H19 1 0.82482795 0.52779925 0.32419103 1 0 0.110837 0 0.954519 0 0 0.117027 0 1.022366 0 0 0.121308 0 1.018042 0 0.119685 0 0.112415 0.113924 0 1.025471 0
69
+ H H20 1 0.01059371 0.21213810 0.45742500 1 0 0.085987 0 0.954169 0 0 0.093616 0 1.019756 0 0 0.096364 0 1.016892 0 0.134571 0 0.116935 0.091549 0 1.021927 0
70
+ H H21 1 0.67993180 0.28781728 0.04257683 1 0 0.085808 0 0.954048 0 0 0.09325 0 1.019867 0 0 0.095982 0 1.017022 0 0.132306 0 0.117281 0.091215 0 1.021971 0
71
+ H H22 1 0.98940678 0.78786306 0.54257530 1 0 0.085956 0 0.954165 0 0 0.093582 0 1.019742 0 0 0.096329 0 1.01688 0 0.134555 0 0.116917 0.091513 0 1.021915 0
72
+ H H23 1 0.32006766 0.71218263 0.95742301 1 0 0.085807 0 0.954047 0 0 0.093247 0 1.019872 0 0 0.095978 0 1.017028 0 0.132304 0 0.117273 0.091212 0 1.021976 0
73
+ H H24 1 0.15121940 0.35404565 0.44562532 1 0 0.121358 0 0.959118 0 0 0.130279 0 1.018832 0 0 0.1341 0 1.017127 0 0.124271 0 0.111146 0.12753 0 1.02023 0
74
+ H H25 1 0.95075651 0.14592731 0.05435236 1 0 0.120548 0 0.956166 0 0 0.130016 0 1.015629 0 0 0.133843 0 1.013888 0 0.110753 0 0.110377 0.127238 0 1.017113 0
75
+ H H26 1 0.84878139 0.64595488 0.55437502 1 0 0.121368 0 0.959087 0 0 0.130313 0 1.018769 0 0 0.134131 0 1.017073 0 0.124286 0 0.111147 0.127562 0 1.020172 0
76
+ H H27 1 0.04924265 0.85407323 0.94564744 1 0 0.120578 0 0.95619 0 0 0.130041 0 1.015654 0 0 0.133868 0 1.013913 0 0.110813 0 0.110391 0.127261 0 1.017141 0
77
+ H H28 1 0.48770287 0.41754439 0.60283983 1 0 0.107602 0 0.962277 0 0 0.11691 0 1.026546 0 0 0.120018 0 1.02529 0 0.086087 0 0.107462 0.114672 0 1.02763 0
78
+ H H29 1 0.50822956 0.08242794 0.89715594 1 0 0.108217 0 0.961534 0 0 0.116781 0 1.026424 0 0 0.11994 0 1.025101 0 0.108766 0 0.107235 0.114493 0 1.027592 0
79
+ H H30 1 0.51229791 0.58245615 0.39716051 1 0 0.107552 0 0.962366 0 0 0.116884 0 1.026606 0 0 0.119992 0 1.025352 0 0.086101 0 0.107441 0.114646 0 1.027692 0
80
+ H H31 1 0.49177018 0.91757133 0.10284395 1 0 0.108215 0 0.961535 0 0 0.116761 0 1.026445 0 0 0.119918 0 1.025124 0 0.108778 0 0.107242 0.114473 0 1.027612 0
81
+ H H32 1 0.36949323 0.27009280 0.60801590 1 0 0.084033 0 0.937602 0 0 0.093016 0 0.999922 0 0 0.095572 0 0.99771 0 0.112894 0 0.116729 0.091116 0 1.001557 0
82
+ H H33 1 0.24765013 0.22988957 0.89199676 1 0 0.083306 0 0.93612 0 0 0.092151 0 0.998935 0 0 0.094621 0 0.996848 0 0.120818 0 0.11684 0.090332 0 1.000463 0
83
+ H H34 1 0.63050383 0.72990773 0.39198385 1 0 0.084039 0 0.937627 0 0 0.093003 0 0.99997 0 0 0.095566 0 0.997749 0 0.112896 0 0.116733 0.091109 0 1.001588 0
84
+ H H35 1 0.75234962 0.77010970 0.10800313 1 0 0.083299 0 0.936117 0 0 0.092145 0 0.998934 0 0 0.094618 0 0.996848 0 0.120911 0 0.116836 0.090327 0 1.000463 0
85
+ H H36 1 0.76136191 0.52389626 0.55568216 1 0 0.111287 0 0.97925 0 0 0.122176 0 1.040529 0 0 0.125382 0 1.038626 0 0.092248 0 0.106758 0.119879 0 1.041975 0
86
+ H H37 1 0.84100462 0.97608037 0.94433893 1 0 0.11144 0 0.979296 0 0 0.122436 0 1.040353 0 0 0.125658 0 1.038443 0 0.125398 0 0.107231 0.120145 0 1.041775 0
87
+ H H38 1 0.23864127 0.47610365 0.44431827 1 0 0.111289 0 0.979209 0 0 0.122175 0 1.040485 0 0 0.125381 0 1.038582 0 0.092198 0 0.106754 0.119878 0 1.041931 0
88
+ H H39 1 0.15899484 0.02391953 0.05566091 1 0 0.111459 0 0.979289 0 0 0.122465 0 1.040343 0 0 0.125686 0 1.038435 0 0.125411 0 0.107247 0.120175 0 1.041763 0
89
+ C C40 1 0.49878639 0.88679379 0.71104325 1 0 -0.012748 0 3.642632 0 0 -0.056849 0 3.896109 0 0 -0.050336 0 3.911313 0 0.03993 0 -0.056061 -0.060782 0 3.885839 0
90
+ C C41 1 0.09701777 0.61324311 0.78895096 1 0 -0.012477 0 3.641635 0 0 -0.055772 0 3.894696 0 0 -0.049268 0 3.909783 0 0.05139 0 -0.05508 -0.059661 0 3.884518 0
91
+ C C42 1 0.50121307 0.11320612 0.28895659 1 0 -0.012752 0 3.642629 0 0 -0.05685 0 3.896106 0 0 -0.050336 0 3.911308 0 0.039979 0 -0.056062 -0.060783 0 3.885836 0
92
+ C C43 1 0.90298150 0.38675617 0.21104941 1 0 -0.012332 0 3.641617 0 0 -0.055616 0 3.894667 0 0 -0.049108 0 3.909749 0 0.051371 0 -0.05502 -0.059504 0 3.884489 0
93
+ C C44 1 0.36568443 0.93134762 0.65874960 1 0 -0.077363 0 3.691036 0 0 -0.061331 0 3.931455 0 0 -0.071484 0 3.952291 0 0.043891 0 -0.00716 -0.055117 0 3.917767 0
94
+ C C45 1 0.95623040 0.56867484 0.84125753 1 0 -0.077137 0 3.692226 0 0 -0.061966 0 3.933155 0 0 -0.072011 0 3.953777 0 -0.049205 0 -0.008095 -0.055839 0 3.919594 0
95
+ C C46 1 0.63431303 0.06865103 0.34125076 1 0 -0.077443 0 3.691078 0 0 -0.061422 0 3.931521 0 0 -0.071573 0 3.952354 0 0.043929 0 -0.007189 -0.055209 0 3.917833 0
96
+ C C47 1 0.04376828 0.43132569 0.15874275 1 0 -0.077131 0 3.692157 0 0 -0.061963 0 3.933097 0 0 -0.072007 0 3.953715 0 -0.049193 0 -0.008057 -0.055836 0 3.919537 0
97
+ C C48 1 0.21901930 0.01313405 0.66532008 1 0 -0.004248 0 3.611672 0 0 -0.005729 0 3.848238 0 0 -0.002525 0 3.86438 0 -0.023344 0 0.02314 -0.007675 0 3.837491 0
98
+ C C49 1 0.89778374 0.48689729 0.83471027 1 0 -0.007072 0 3.612003 0 0 -0.007698 0 3.849524 0 0 -0.00448 0 3.865638 0 0.026417 0 0.021983 -0.009622 0 3.838774 0
99
+ C C50 1 0.78098093 0.98686522 0.33467932 1 0 -0.00431 0 3.611847 0 0 -0.005782 0 3.848373 0 0 -0.002583 0 3.864525 0 -0.023707 0 0.023144 -0.007728 0 3.837624 0
100
+ C C51 1 0.10221601 0.51310199 0.16528962 1 0 -0.007061 0 3.611975 0 0 -0.007666 0 3.849481 0 0 -0.004446 0 3.865593 0 0.026421 0 0.02197 -0.00959 0 3.838732 0
101
+ C C52 1 0.20276401 0.04777943 0.72584056 1 0 -0.102824 0 3.712377 0 0 -0.089356 0 3.956908 0 0 -0.101024 0 3.979636 0 0.002927 0 -0.013555 -0.081991 0 3.941729 0
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+ C C53 1 0.97651739 0.45224375 0.77418032 1 0 -0.100699 0 3.712571 0 0 -0.087284 0 3.957249 0 0 -0.099038 0 3.980108 0 0.019816 0 -0.011981 -0.079929 0 3.942072 0
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+ C C54 1 0.79723774 0.95222110 0.27415881 1 0 -0.102749 0 3.712457 0 0 -0.089282 0 3.956986 0 0 -0.100949 0 3.979716 0 0.00291 0 -0.013535 -0.081918 0 3.941806 0
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+ C C56 1 0.33660058 0.00127191 0.77767287 1 0 -0.02615 0 3.662434 0 0 -0.06911 0 3.917588 0 0 -0.06291 0 3.933723 0 -0.008725 0 -0.060574 -0.072675 0 3.906423 0
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+ C C57 1 0.11564399 0.49877136 0.72233509 1 0 -0.028187 0 3.668018 0 0 -0.070741 0 3.923189 0 0 -0.064574 0 3.939409 0 -0.031727 0 -0.060703 -0.074243 0 3.912021 0
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+ C C58 1 0.66340097 0.99872800 0.22232703 1 0 -0.026186 0 3.662438 0 0 -0.069146 0 3.917596 0 0 -0.062944 0 3.933729 0 -0.008769 0 -0.060578 -0.072712 0 3.90643 0
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+ C C59 1 0.88435528 0.50122792 0.27766528 1 0 -0.028319 0 3.668101 0 0 -0.070866 0 3.923277 0 0 -0.064701 0 3.939499 0 -0.031974 0 -0.060762 -0.074367 0 3.912108 0
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+ C C60 1 0.48695722 0.92116796 0.77048302 1 0 -0.075612 0 3.760176 0 0 -0.051772 0 3.999574 0 0 -0.062888 0 4.022796 0 -0.036013 0 -0.013636 -0.044872 0 3.984064 0
110
+ C C61 1 0.17896187 0.57884194 0.72951718 1 0 -0.075175 0 3.763678 0 0 -0.051394 0 4.003594 0 0 -0.062583 0 4.026891 0 -0.026439 0 -0.013692 -0.044467 0 3.988015 0
111
+ C C62 1 0.51304530 0.07883195 0.22951591 1 0 -0.07561 0 3.760134 0 0 -0.051766 0 3.999555 0 0 -0.062886 0 4.022777 0 -0.036013 0 -0.013632 -0.044861 0 3.984048 0
112
+ C C63 1 0.82103950 0.42115733 0.27048324 1 0 -0.075165 0 3.763767 0 0 -0.051403 0 4.003701 0 0 -0.06259 0 4.026998 0 -0.026367 0 -0.013712 -0.044478 0 3.988122 0
113
+ C C64 1 0.63541488 0.87357875 0.82571587 1 0 0.653319 0 3.841933 0 0 0.608261 0 4.133257 0 0 0.641092 0 4.125539 0 1.55953 0 0.231401 0.585934 0 4.138091 0
114
+ C C65 1 0.33506524 0.62641985 0.67426988 1 0 0.653355 0 3.840808 0 0 0.606974 0 4.134421 0 0 0.639855 0 4.126643 0 1.564939 0 0.231265 0.584644 0 4.139262 0
115
+ C C66 1 0.36458638 0.12642178 0.17428398 1 0 0.653429 0 3.841731 0 0 0.608324 0 4.133133 0 0 0.641163 0 4.125404 0 1.559528 0 0.231466 0.585983 0 4.137984 0
116
+ C C67 1 0.66493468 0.37357943 0.32573198 1 0 0.653333 0 3.840845 0 0 0.606959 0 4.134454 0 0 0.639839 0 4.126676 0 1.565085 0 0.231242 0.584631 0 4.139294 0
117
+ C C68 1 0.39982895 0.88964083 0.59617737 1 0 0.660923 0 3.873325 0 0 0.607327 0 4.165514 0 0 0.642098 0 4.158847 0 1.586623 0 0.220251 0.58378 0 4.169363 0
118
+ C C69 1 0.88585019 0.61041176 0.90381520 1 0 0.658516 0 3.874701 0 0 0.605415 0 4.166198 0 0 0.640141 0 4.15957 0 1.579313 0 0.220084 0.581904 0 4.17003 0
119
+ C C70 1 0.60017061 0.11035782 0.40382304 1 0 0.661232 0 3.873035 0 0 0.607638 0 4.165215 0 0 0.642409 0 4.158544 0 1.587051 0 0.220363 0.58409 0 4.169068 0
120
+ C C71 1 0.11414956 0.38958752 0.09618469 1 0 0.658605 0 3.874672 0 0 0.605461 0 4.166232 0 0 0.640188 0 4.159599 0 1.57932 0 0.220095 0.581949 0 4.170066 0
121
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+ C C73 1 0.73969868 0.43899983 0.89051773 1 0 0.700382 0 3.873721 0 0 0.63893 0 4.180482 0 0 0.675889 0 4.168075 0 1.606054 0 0.227267 0.613567 0 4.188289 0
123
+ C C74 1 0.93108958 0.93892571 0.39045813 1 0 0.694969 0 3.880544 0 0 0.635923 0 4.183713 0 0 0.672921 0 4.17127 0 1.630851 0 0.226077 0.610518 0 4.191568 0
124
+ C C75 1 0.26030078 0.56100007 0.10948212 1 0 0.700363 0 3.873739 0 0 0.638919 0 4.180481 0 0 0.675878 0 4.168071 0 1.606057 0 0.227276 0.613554 0 4.188293 0
125
+ C C76 1 0.05661817 0.13442175 0.73573726 1 0 0.663238 0 3.785386 0 0 0.614724 0 4.077852 0 0 0.648833 0 4.06936 0 1.494742 0 0.240781 0.591509 0 4.083297 0
126
+ C C77 1 0.92711145 0.36558135 0.76427124 1 0 0.663504 0 3.780406 0 0 0.614046 0 4.074329 0 0 0.648206 0 4.065775 0 1.500907 0 0.239661 0.590812 0 4.07982 0
127
+ C C78 1 0.94338339 0.86557816 0.26426264 1 0 0.663188 0 3.785459 0 0 0.614659 0 4.077953 0 0 0.648768 0 4.069463 0 1.49455 0 0.240751 0.591444 0 4.083397 0
128
+ C C79 1 0.07288542 0.63441856 0.23572903 1 0 0.663541 0 3.78038 0 0 0.614113 0 4.074263 0 0 0.648272 0 4.065708 0 1.500851 0 0.239689 0.590879 0 4.079753 0
129
+ C C80 1 0.89645539 0.25956785 0.48828194 1 0 0.144964 0 3.701796 0 0 0.108294 0 3.959872 0 0 0.116591 0 3.976396 0 0.452392 0 0.046614 0.102865 0 3.948789 0
130
+ C C81 1 0.64413505 0.24039569 0.01171852 1 0 0.144213 0 3.700456 0 0 0.107639 0 3.959303 0 0 0.115939 0 3.975793 0 0.400829 0 0.045775 0.1022 0 3.948225 0
131
+ C C82 1 0.10354455 0.74043205 0.51171743 1 0 0.144976 0 3.701812 0 0 0.108329 0 3.959847 0 0 0.11663 0 3.976375 0 0.452353 0 0.046622 0.102896 0 3.948762 0
132
+ C C83 1 0.35586392 0.75960422 0.98828180 1 0 0.144169 0 3.700479 0 0 0.107587 0 3.959324 0 0 0.115887 0 3.975814 0 0.40084 0 0.045756 0.102149 0 3.948244 0
133
+ C C84 1 0.97509124 0.33932831 0.48221373 1 0 -0.148996 0 3.671351 0 0 -0.165062 0 3.914832 0 0 -0.173743 0 3.93599 0 0.026406 0 -0.077284 -0.15949 0 3.900775 0
134
+ C C85 1 0.79651440 0.16064151 0.01777702 1 0 -0.145334 0 3.664482 0 0 -0.162038 0 3.908188 0 0 -0.170686 0 3.929361 0 0.074881 0 -0.075299 -0.156487 0 3.894113 0
135
+ C C86 1 0.02491183 0.66067286 0.51778614 1 0 -0.14901 0 3.671399 0 0 -0.165094 0 3.914834 0 0 -0.173782 0 3.935989 0 0.026402 0 -0.077279 -0.159521 0 3.900778 0
136
+ C C87 1 0.20348428 0.83935902 0.98222327 1 0 -0.145351 0 3.66453 0 0 -0.162038 0 3.908216 0 0 -0.170685 0 3.92939 0 0.074837 0 -0.075297 -0.156487 0 3.894139 0
137
+ C C88 1 0.82775211 0.39911616 0.52354765 1 0 0.147491 0 3.787987 0 0 0.162588 0 4.017313 0 0 0.168868 0 4.039496 0 -0.077239 0 0.013941 0.15856 0 4.002188 0
138
+ C C89 1 0.75037727 0.10086434 0.97644404 1 0 0.145223 0 3.787725 0 0 0.160501 0 4.016921 0 0 0.166693 0 4.039258 0 -0.025636 0 0.013571 0.15655 0 4.001665 0
139
+ C C90 1 0.17224868 0.60088438 0.47645269 1 0 0.147591 0 3.787947 0 0 0.162697 0 4.017224 0 0 0.16899 0 4.039393 0 -0.077074 0 0.014022 0.158668 0 4.0021 0
140
+ C C91 1 0.24962380 0.89913557 0.02355634 1 0 0.145218 0 3.787781 0 0 0.160498 0 4.016979 0 0 0.166691 0 4.039312 0 -0.025625 0 0.013573 0.156549 0 4.001722 0
141
+ C C92 1 0.60616320 0.37341118 0.56971553 1 0 -0.154711 0 3.685619 0 0 -0.173552 0 3.932274 0 0 -0.182405 0 3.954214 0 0.050063 0 -0.079235 -0.167813 0 3.917541 0
142
+ C C93 1 0.54934001 0.12656429 0.93027926 1 0 -0.155171 0 3.687451 0 0 -0.173278 0 3.934039 0 0 -0.182102 0 3.955903 0 0.00023 0 -0.079015 -0.16758 0 3.919388 0
143
+ C C94 1 0.39383758 0.62658936 0.43028480 1 0 -0.154697 0 3.685706 0 0 -0.173577 0 3.932368 0 0 -0.182428 0 3.954293 0 0.050056 0 -0.079246 -0.16784 0 3.917642 0
144
+ C C95 1 0.45066232 0.87343499 0.06972020 1 0 -0.155202 0 3.687461 0 0 -0.173293 0 3.934067 0 0 -0.182115 0 3.955931 0 0.000225 0 -0.079052 -0.167594 0 3.919417 0
145
+ C C96 1 0.53973368 0.29206115 0.57286453 1 0 0.133957 0 3.713472 0 0 0.102074 0 3.965545 0 0 0.109918 0 3.984051 0 0.439981 0 0.04687 0.097119 0 3.952879 0
146
+ C C97 1 0.40465847 0.20790992 0.92714109 1 0 0.136428 0 3.709423 0 0 0.104624 0 3.961645 0 0 0.112502 0 3.980177 0 0.434999 0 0.047307 0.099614 0 3.948937 0
147
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148
+ C C99 1 0.59534147 0.79208999 0.07285827 1 0 0.136454 0 3.709351 0 0 0.104636 0 3.96159 0 0 0.112508 0 3.980126 0 0.434823 0 0.04733 0.099625 0 3.948883 0
149
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150
+ C C101 1 0.90002375 0.01554666 0.97915620 1 0 -0.099994 0 3.688985 0 0 -0.120888 0 3.936894 0 0 -0.124725 0 3.95779 0 -0.000837 0 -0.077465 -0.118156 0 3.922502 0
151
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152
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153
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qmof_database/relaxed_structures/qmof-5098afc.cif ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BaH13C15NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.07518408
5
+ _cell_length_b 14.51238068
6
+ _cell_length_c 15.14710992
7
+ _cell_angle_alpha 90.00017331
8
+ _cell_angle_beta 89.99995974
9
+ _cell_angle_gamma 89.99863636
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BaH13C15NO5
12
+ _chemical_formula_sum 'Ba4 H52 C60 N4 O20'
13
+ _cell_volume 1555.27138957
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ba Ba0 1 0.94184747 0.19236548 0.43938164 1 0 1.637102 0 1.214735 0 0 1.495115 0 1.618621 0 0 1.538034 0 1.573406 0 0 0.997784 1.463448 0 1.650749 0
49
+ Ba Ba1 1 0.55813741 0.80763556 0.93938292 1 0 1.637148 0 1.214645 0 0 1.49514 0 1.618552 0 0 1.53806 0 1.57334 0 0 0.997755 1.463476 0 1.65068 0
50
+ Ba Ba2 1 0.05815817 0.69237686 0.06062312 1 0 1.637045 0 1.214741 0 0 1.495072 0 1.618586 0 0 1.537994 0 1.57337 0 0 0.997752 1.463402 0 1.65071 0
51
+ Ba Ba3 1 0.44184485 0.30762532 0.56062349 1 0 1.637105 0 1.214665 0 0 1.495165 0 1.618476 0 0 1.538083 0 1.573264 0 0 0.997792 1.463499 0 1.650605 0
52
+ H H4 1 0.95136604 0.50161816 0.58883369 1 0 0.091846 0 0.954606 0 0 0.103242 0 1.016761 0 0 0.106665 0 1.014429 0 0 0.107413 0.100683 0 1.018616 0
53
+ H H5 1 0.54866321 0.49837970 0.08883276 1 0 0.091854 0 0.9546 0 0 0.103267 0 1.016745 0 0 0.106672 0 1.01443 0 0 0.107451 0.100707 0 1.018602 0
54
+ H H6 1 0.04863544 0.00162254 0.91116853 1 0 0.091939 0 0.954371 0 0 0.103319 0 1.01656 0 0 0.106745 0 1.014221 0 0 0.107436 0.100759 0 1.018415 0
55
+ H H7 1 0.45136562 0.99838006 0.41117090 1 0 0.092029 0 0.954319 0 0 0.103341 0 1.016564 0 0 0.106816 0 1.014169 0 0 0.107471 0.100779 0 1.018421 0
56
+ H H8 1 0.87659591 0.22177917 0.75199050 1 0 0.103168 0 0.967283 0 0 0.111673 0 1.031224 0 0 0.114852 0 1.029729 0 0 0.106663 0.109391 0 1.032343 0
57
+ H H9 1 0.62341754 0.77822472 0.25198969 1 0 0.103158 0 0.967287 0 0 0.11167 0 1.031226 0 0 0.114851 0 1.029728 0 0 0.106631 0.109384 0 1.032354 0
58
+ H H10 1 0.12339479 0.72177591 0.74800312 1 0 0.103272 0 0.967196 0 0 0.111707 0 1.031206 0 0 0.114887 0 1.029709 0 0 0.106689 0.109424 0 1.03233 0
59
+ H H11 1 0.37659804 0.27822203 0.24801135 1 0 0.103159 0 0.967287 0 0 0.111659 0 1.031249 0 0 0.114839 0 1.029757 0 0 0.106649 0.109379 0 1.032366 0
60
+ H H12 1 0.82845665 0.18288463 0.90950763 1 0 0.087334 0 0.94405 0 0 0.102175 0 0.996595 0 0 0.104896 0 0.995811 0 0 0.100462 0.10021 0 0.997231 0
61
+ H H13 1 0.67154100 0.81711218 0.40951022 1 0 0.087299 0 0.944044 0 0 0.102145 0 0.996586 0 0 0.104867 0 0.995802 0 0 0.100474 0.100182 0 0.997219 0
62
+ H H14 1 0.17153454 0.68289135 0.59048654 1 0 0.087296 0 0.944131 0 0 0.102164 0 0.996644 0 0 0.104884 0 0.995862 0 0 0.100488 0.100202 0 0.997276 0
63
+ H H15 1 0.32846843 0.31710748 0.09049292 1 0 0.087263 0 0.944137 0 0 0.102167 0 0.996622 0 0 0.104891 0 0.995835 0 0 0.100439 0.100201 0 0.997259 0
64
+ H H16 1 0.78619529 0.30887727 0.02077128 1 0 0.087499 0 0.950509 0 0 0.102956 0 1.002713 0 0 0.105483 0 1.002139 0 0 0.099985 0.101097 0 1.003233 0
65
+ H H17 1 0.71380297 0.69112107 0.52077218 1 0 0.087493 0 0.950421 0 0 0.102958 0 1.002625 0 0 0.105487 0 1.002046 0 0 0.09997 0.101098 0 1.003145 0
66
+ H H18 1 0.21380324 0.80888404 0.47922919 1 0 0.087482 0 0.95055 0 0 0.102932 0 1.002766 0 0 0.105454 0 1.002194 0 0 0.099927 0.101075 0 1.003286 0
67
+ H H19 1 0.28619488 0.19111533 0.97923060 1 0 0.087478 0 0.9505 0 0 0.102904 0 1.002752 0 0 0.105427 0 1.002179 0 0 0.099929 0.101048 0 1.003274 0
68
+ H H20 1 0.78712197 0.47210630 0.97282706 1 0 0.103309 0 0.988817 0 0 0.111475 0 1.053744 0 0 0.115377 0 1.051072 0 0 0.105873 0.108557 0 1.055883 0
69
+ H H21 1 0.71286710 0.52789554 0.47282682 1 0 0.10327 0 0.988852 0 0 0.111452 0 1.053764 0 0 0.115352 0 1.051096 0 0 0.105881 0.108555 0 1.055878 0
70
+ H H22 1 0.21288615 0.97210889 0.52717916 1 0 0.103308 0 0.988826 0 0 0.111417 0 1.053812 0 0 0.115318 0 1.051143 0 0 0.105848 0.108504 0 1.055945 0
71
+ H H23 1 0.28711833 0.02788974 0.02717614 1 0 0.103346 0 0.988738 0 0 0.11144 0 1.053746 0 0 0.115343 0 1.051072 0 0 0.105852 0.108529 0 1.055877 0
72
+ H H24 1 0.85922820 0.62629379 0.69485345 1 0 0.095536 0 0.958493 0 0 0.106315 0 1.019458 0 0 0.109448 0 1.018109 0 0 0.103617 0.104072 0 1.020491 0
73
+ H H25 1 0.64079099 0.37370579 0.19484817 1 0 0.095514 0 0.958477 0 0 0.106317 0 1.019418 0 0 0.10945 0 1.01807 0 0 0.103597 0.104073 0 1.020449 0
74
+ H H26 1 0.14077283 0.12629470 0.80515111 1 0 0.095587 0 0.958453 0 0 0.106365 0 1.019411 0 0 0.109499 0 1.018063 0 0 0.103624 0.10412 0 1.020445 0
75
+ H H27 1 0.35922839 0.87370619 0.30515249 1 0 0.095533 0 0.958498 0 0 0.106311 0 1.019462 0 0 0.109444 0 1.018113 0 0 0.103601 0.104066 0 1.020496 0
76
+ H H28 1 0.89029309 0.93002806 0.26090048 1 0 0.042605 0 0.911323 0 0 0.053629 0 0.976476 0 0 0.055569 0 0.971521 0 0 0.126111 0.052038 0 0.980149 0
77
+ H H29 1 0.60971045 0.06997655 0.76090093 1 0 0.042605 0 0.911188 0 0 0.053645 0 0.97633 0 0 0.055588 0 0.971371 0 0 0.126122 0.052054 0 0.980002 0
78
+ H H30 1 0.10970233 0.43002843 0.23908978 1 0 0.042561 0 0.911342 0 0 0.053667 0 0.976398 0 0 0.055603 0 0.97145 0 0 0.126124 0.052076 0 0.980069 0
79
+ H H31 1 0.39028910 0.56997431 0.73909621 1 0 0.042576 0 0.911311 0 0 0.053594 0 0.976468 0 0 0.055531 0 0.971515 0 0 0.126102 0.052003 0 0.980141 0
80
+ H H32 1 0.81359755 0.90567323 0.12811605 1 0 0.11577 0 0.949024 0 0 0.13354 0 1.015403 0 0 0.135193 0 1.014303 0 0 0.124401 0.132222 0 1.016329 0
81
+ H H33 1 0.68641044 0.09432200 0.62811523 1 0 0.115684 0 0.948976 0 0 0.133496 0 1.015323 0 0 0.135151 0 1.014212 0 0 0.124377 0.132177 0 1.016253 0
82
+ H H34 1 0.18640048 0.40567795 0.37187282 1 0 0.115715 0 0.949064 0 0 0.133524 0 1.015398 0 0 0.135176 0 1.014302 0 0 0.124393 0.132205 0 1.016327 0
83
+ H H35 1 0.31359357 0.59432521 0.87188000 1 0 0.115771 0 0.949 0 0 0.133551 0 1.015357 0 0 0.135204 0 1.01426 0 0 0.124414 0.132232 0 1.016288 0
84
+ H H36 1 0.91338101 0.98716295 0.05335535 1 0 0.099308 0 0.941557 0 0 0.117884 0 1.007953 0 0 0.118665 0 1.007398 0 0 0.107442 0.117204 0 1.008456 0
85
+ H H37 1 0.58661862 0.01283135 0.55335367 1 0 0.099328 0 0.941596 0 0 0.117883 0 1.00803 0 0 0.118662 0 1.007479 0 0 0.107457 0.117205 0 1.008532 0
86
+ H H38 1 0.08661162 0.48716562 0.44663837 1 0 0.099314 0 0.941545 0 0 0.117832 0 1.008038 0 0 0.118612 0 1.007485 0 0 0.10743 0.117157 0 1.008535 0
87
+ H H39 1 0.41338090 0.51283709 0.94664397 1 0 0.099319 0 0.941533 0 0 0.117858 0 1.007988 0 0 0.118638 0 1.007436 0 0 0.107441 0.117181 0 1.008489 0
88
+ H H40 1 0.66520363 0.99013706 0.07729264 1 0 0.092073 0 0.957244 0 0 0.11079 0 1.02494 0 0 0.111384 0 1.025132 0 0 0.109269 0.110214 0 1.024958 0
89
+ H H41 1 0.83480444 0.00985663 0.57728889 1 0 0.09205 0 0.95733 0 0 0.110791 0 1.025022 0 0 0.111384 0 1.025214 0 0 0.109276 0.110225 0 1.025029 0
90
+ H H42 1 0.33480440 0.49013678 0.42270175 1 0 0.092119 0 0.957154 0 0 0.11085 0 1.024844 0 0 0.111454 0 1.025026 0 0 0.109297 0.110271 0 1.024863 0
91
+ H H43 1 0.16519805 0.50986585 0.92270676 1 0 0.092106 0 0.95725 0 0 0.110843 0 1.02493 0 0 0.111459 0 1.0251 0 0 0.109285 0.110262 0 1.024952 0
92
+ H H44 1 0.84700950 0.17710354 0.22089705 1 0 0.114548 0 0.951646 0 0 0.132281 0 1.01626 0 0 0.134333 0 1.0142 0 0 0.118777 0.130669 0 1.01789 0
93
+ H H45 1 0.65299411 0.82289405 0.72089702 1 0 0.11454 0 0.951576 0 0 0.132262 0 1.016209 0 0 0.134316 0 1.014146 0 0 0.118762 0.13065 0 1.01784 0
94
+ H H46 1 0.15298276 0.67711038 0.27910766 1 0 0.114544 0 0.951635 0 0 0.132279 0 1.016233 0 0 0.134332 0 1.014172 0 0 0.118766 0.130665 0 1.017863 0
95
+ H H47 1 0.34701709 0.32289594 0.77910349 1 0 0.114531 0 0.951613 0 0 0.132269 0 1.016227 0 0 0.134322 0 1.014166 0 0 0.118762 0.130656 0 1.017856 0
96
+ H H48 1 0.69707621 0.15449253 0.12873226 1 0 0.089801 0 0.967213 0 0 0.109005 0 1.033863 0 0 0.107918 0 1.036712 0 0 0.098864 0.109643 0 1.032003 0
97
+ H H49 1 0.80291623 0.84550752 0.62873093 1 0 0.089767 0 0.967282 0 0 0.108996 0 1.033902 0 0 0.107908 0 1.036752 0 0 0.098875 0.109634 0 1.032042 0
98
+ H H50 1 0.30290867 0.65449035 0.37127040 1 0 0.089811 0 0.967229 0 0 0.108983 0 1.033884 0 0 0.107897 0 1.036733 0 0 0.098881 0.10962 0 1.032025 0
99
+ H H51 1 0.19708679 0.34551006 0.87126899 1 0 0.089811 0 0.96721 0 0 0.108997 0 1.033869 0 0 0.107909 0 1.036715 0 0 0.098891 0.109634 0 1.032009 0
100
+ H H52 1 0.94853819 0.15628263 0.11482594 1 0 0.089028 0 0.961969 0 0 0.108381 0 1.028374 0 0 0.107354 0 1.030838 0 0 0.097324 0.108985 0 1.026747 0
101
+ H H53 1 0.55145992 0.84371669 0.61482799 1 0 0.089013 0 0.962002 0 0 0.10839 0 1.028379 0 0 0.107363 0 1.030843 0 0 0.097317 0.108995 0 1.026752 0
102
+ H H54 1 0.05145367 0.65628340 0.38517739 1 0 0.089188 0 0.962095 0 0 0.108535 0 1.028465 0 0 0.10751 0 1.03093 0 0 0.097384 0.109137 0 1.026836 0
103
+ H H55 1 0.44854601 0.34371912 0.88517259 1 0 0.089165 0 0.962111 0 0 0.108543 0 1.028458 0 0 0.107518 0 1.030923 0 0 0.09739 0.109146 0 1.02683 0
104
+ C C56 1 0.92952644 0.32286818 0.61019131 1 0 0.677471 0 3.920096 0 0 0.627121 0 4.214685 0 0 0.661735 0 4.2051 0 0 0.220191 0.603533 0 4.220392 0
105
+ C C57 1 0.57047874 0.67713319 0.11019221 1 0 0.677177 0 3.920134 0 0 0.626933 0 4.214594 0 0 0.661548 0 4.205008 0 0 0.2201 0.603349 0 4.220299 0
106
+ C C58 1 0.07046779 0.82287013 0.88980656 1 0 0.677696 0 3.920014 0 0 0.627321 0 4.214545 0 0 0.661935 0 4.204952 0 0 0.220323 0.603737 0 4.220258 0
107
+ C C59 1 0.42952623 0.17712689 0.38981316 1 0 0.67754 0 3.92025 0 0 0.627259 0 4.214756 0 0 0.661872 0 4.205167 0 0 0.220295 0.603673 0 4.220466 0
108
+ C C60 1 0.76961370 0.61578216 0.86140536 1 0 0.675936 0 3.921912 0 0 0.628022 0 4.218654 0 0 0.662091 0 4.209817 0 0 0.214713 0.604891 0 4.223842 0
109
+ C C61 1 0.73037979 0.38422069 0.36140734 1 0 0.676132 0 3.922045 0 0 0.628231 0 4.218759 0 0 0.662304 0 4.209917 0 0 0.214901 0.605094 0 4.223946 0
110
+ C C62 1 0.23038784 0.11578013 0.63860248 1 0 0.675672 0 3.922115 0 0 0.627811 0 4.218773 0 0 0.661881 0 4.209939 0 0 0.214675 0.604677 0 4.223955 0
111
+ C C63 1 0.26960657 0.88421816 0.13859995 1 0 0.675609 0 3.921969 0 0 0.627732 0 4.218679 0 0 0.6618 0 4.209847 0 0 0.214683 0.604597 0 4.223857 0
112
+ C C64 1 0.91402885 0.48488449 0.65681760 1 0 -0.066815 0 3.758201 0 0 -0.092795 0 4.01422 0 0 -0.092715 0 4.031971 0 0 -0.076286 -0.092716 0 4.002205 0
113
+ C C65 1 0.58598898 0.51511565 0.15681538 1 0 -0.066888 0 3.758083 0 0 -0.092883 0 4.014158 0 0 -0.092787 0 4.031912 0 0 -0.076387 -0.092806 0 4.002145 0
114
+ C C66 1 0.08596310 0.98488404 0.84318470 1 0 -0.066764 0 3.758102 0 0 -0.0928 0 4.014095 0 0 -0.092719 0 4.031844 0 0 -0.076312 -0.09272 0 4.002083 0
115
+ C C67 1 0.41402958 0.01511421 0.34318688 1 0 -0.066947 0 3.757832 0 0 -0.092851 0 4.013856 0 0 -0.092809 0 4.031591 0 0 -0.076314 -0.092769 0 4.001845 0
116
+ C C68 1 0.90403840 0.39324008 0.68167304 1 0 -0.092572 0 3.701233 0 0 -0.076752 0 3.939362 0 0 -0.081269 0 3.957549 0 0 0.00238 -0.073853 0 3.92717 0
117
+ C C69 1 0.59597515 0.60676083 0.18167240 1 0 -0.092471 0 3.701153 0 0 -0.076775 0 3.939366 0 0 -0.081287 0 3.957545 0 0 0.002365 -0.073878 0 3.927174 0
118
+ C C70 1 0.09595521 0.89324288 0.81832834 1 0 -0.092949 0 3.701593 0 0 -0.076937 0 3.939505 0 0 -0.08145 0 3.957688 0 0 0.002306 -0.074039 0 3.927318 0
119
+ C C71 1 0.40403610 0.10675667 0.31833276 1 0 -0.092591 0 3.701212 0 0 -0.076797 0 3.93932 0 0 -0.08131 0 3.957517 0 0 0.002351 -0.0739 0 3.927132 0
120
+ C C72 1 0.86175309 0.36929609 0.77116137 1 0 0.048159 0 3.723511 0 0 0.056999 0 3.95242 0 0 0.057547 0 3.975407 0 0 0.005471 0.05658 0 3.937042 0
121
+ C C73 1 0.63824478 0.63070442 0.27116079 1 0 0.048111 0 3.723688 0 0 0.057017 0 3.952549 0 0 0.057566 0 3.975535 0 0 0.00548 0.056602 0 3.937161 0
122
+ C C74 1 0.13824169 0.86929742 0.72883994 1 0 0.048268 0 3.723522 0 0 0.05701 0 3.952442 0 0 0.057558 0 3.975427 0 0 0.005416 0.056587 0 3.937072 0
123
+ C C75 1 0.36174975 0.13070391 0.22884511 1 0 0.048171 0 3.723577 0 0 0.056993 0 3.952513 0 0 0.057542 0 3.975495 0 0 0.005432 0.056571 0 3.93714 0
124
+ C C76 1 0.85720140 0.27619979 0.80059127 1 0 -0.113117 0 3.735956 0 0 -0.132575 0 3.98746 0 0 -0.134472 0 4.007091 0 0 -0.08426 -0.131282 0 3.974265 0
125
+ C C77 1 0.64278228 0.72380012 0.30058964 1 0 -0.113112 0 3.736097 0 0 -0.132589 0 3.987576 0 0 -0.134488 0 4.007207 0 0 -0.084259 -0.131297 0 3.974376 0
126
+ C C78 1 0.14279653 0.77620098 0.69940845 1 0 -0.113232 0 3.73601 0 0 -0.132638 0 3.98757 0 0 -0.134534 0 4.007199 0 0 -0.084286 -0.131344 0 3.974377 0
127
+ C C79 1 0.35721617 0.22379751 0.19941323 1 0 -0.113166 0 3.736144 0 0 -0.132649 0 3.987695 0 0 -0.134547 0 4.007328 0 0 -0.084287 -0.131355 0 3.974499 0
128
+ C C80 1 0.83035591 0.25483005 0.88847666 1 0 -0.08474 0 3.816284 0 0 -0.098995 0 4.068569 0 0 -0.101114 0 4.089758 0 0 -0.096784 -0.097444 0 4.05404 0
129
+ C C81 1 0.66964460 0.74516600 0.38847376 1 0 -0.084651 0 3.816328 0 0 -0.098905 0 4.068613 0 0 -0.101025 0 4.089806 0 0 -0.096763 -0.097355 0 4.054081 0
130
+ C C82 1 0.16964024 0.75483617 0.61152168 1 0 -0.084605 0 3.816377 0 0 -0.098866 0 4.068641 0 0 -0.100985 0 4.089831 0 0 -0.096703 -0.097318 0 4.054114 0
131
+ C C83 1 0.33036270 0.24516204 0.11152521 1 0 -0.084599 0 3.816162 0 0 -0.098893 0 4.068427 0 0 -0.101012 0 4.089614 0 0 -0.096653 -0.097343 0 4.053902 0
132
+ C C84 1 0.80559717 0.32593510 0.95120028 1 0 -0.082908 0 3.818695 0 0 -0.096116 0 4.069903 0 0 -0.09746 0 4.090549 0 0 -0.097567 -0.095042 0 4.055686 0
133
+ C C85 1 0.69439900 0.67406460 0.45119981 1 0 -0.082907 0 3.81855 0 0 -0.096126 0 4.069775 0 0 -0.097473 0 4.090417 0 0 -0.09756 -0.095055 0 4.055567 0
134
+ C C86 1 0.19439550 0.82594142 0.54880090 1 0 -0.083026 0 3.818641 0 0 -0.096242 0 4.069869 0 0 -0.097582 0 4.090511 0 0 -0.097631 -0.095173 0 4.055659 0
135
+ C C87 1 0.30560895 0.17405521 0.04880093 1 0 -0.082871 0 3.818467 0 0 -0.096063 0 4.069674 0 0 -0.097405 0 4.090322 0 0 -0.097569 -0.094997 0 4.055465 0
136
+ C C88 1 0.80484587 0.41700213 0.92482772 1 0 -0.129403 0 3.752658 0 0 -0.151368 0 4.007596 0 0 -0.153473 0 4.026185 0 0 -0.094198 -0.149845 0 3.995115 0
137
+ C C89 1 0.69516166 0.58299817 0.42482501 1 0 -0.129355 0 3.75272 0 0 -0.15133 0 4.007653 0 0 -0.153436 0 4.026245 0 0 -0.094181 -0.14982 0 3.995156 0
138
+ C C90 1 0.19514941 0.91700715 0.57517570 1 0 -0.129317 0 3.752558 0 0 -0.151223 0 4.007491 0 0 -0.153327 0 4.026077 0 0 -0.094125 -0.149702 0 3.995006 0
139
+ C C91 1 0.30484510 0.08299025 0.07517811 1 0 -0.129418 0 3.752705 0 0 -0.151319 0 4.007636 0 0 -0.153425 0 4.026225 0 0 -0.094147 -0.149796 0 3.995147 0
140
+ C C92 1 0.83170682 0.44182340 0.83467524 1 0 0.043745 0 3.724062 0 0 0.053202 0 3.953757 0 0 0.054 0 3.977002 0 0 -0.000141 0.052661 0 3.938137 0
141
+ C C93 1 0.66830084 0.55817800 0.33467246 1 0 0.043771 0 3.724347 0 0 0.053229 0 3.954013 0 0 0.054025 0 3.977261 0 0 -0.000135 0.052689 0 3.938389 0
142
+ C C94 1 0.16829007 0.94182488 0.66533089 1 0 0.043733 0 3.72413 0 0 0.053202 0 3.953827 0 0 0.053998 0 3.977074 0 0 -0.000129 0.052663 0 3.938204 0
143
+ C C95 1 0.33170148 0.05817625 0.16533256 1 0 0.043741 0 3.72421 0 0 0.053238 0 3.953872 0 0 0.054032 0 3.977121 0 0 -0.000115 0.052701 0 3.938245 0
144
+ C C96 1 0.82606937 0.53528014 0.80417715 1 0 -0.090035 0 3.685842 0 0 -0.074885 0 3.923559 0 0 -0.080237 0 3.943215 0 0 -0.007474 -0.07151 0 3.910435 0
145
+ C C97 1 0.67393410 0.46472116 0.30417740 1 0 -0.090135 0 3.685961 0 0 -0.075009 0 3.923696 0 0 -0.080364 0 3.943355 0 0 -0.007471 -0.07163 0 3.910566 0
146
+ C C98 1 0.17393470 0.03528170 0.69582649 1 0 -0.089948 0 3.68594 0 0 -0.074813 0 3.923637 0 0 -0.080166 0 3.943296 0 0 -0.007447 -0.071435 0 3.910507 0
147
+ C C99 1 0.32607234 0.96471884 0.19582484 1 0 -0.090106 0 3.686001 0 0 -0.075016 0 3.923775 0 0 -0.080368 0 3.94343 0 0 -0.007535 -0.071636 0 3.910643 0
148
+ C C100 1 0.86688627 0.55484857 0.71670504 1 0 -0.077758 0 3.767041 0 0 -0.101829 0 4.02133 0 0 -0.102532 0 4.040421 0 0 -0.084717 -0.101213 0 4.00832 0
149
+ C C101 1 0.63312299 0.44515107 0.21670261 1 0 -0.077614 0 3.766836 0 0 -0.101685 0 4.021088 0 0 -0.102389 0 4.040179 0 0 -0.084646 -0.101068 0 4.008074 0
150
+ C C102 1 0.13311119 0.05484950 0.78329932 1 0 -0.077819 0 3.766957 0 0 -0.101876 0 4.021232 0 0 -0.102582 0 4.040328 0 0 -0.084676 -0.10126 0 4.00822 0
151
+ C C103 1 0.36688300 0.94514994 0.28329825 1 0 -0.077682 0 3.766967 0 0 -0.101725 0 4.021203 0 0 -0.102432 0 4.040313 0 0 -0.08465 -0.101109 0 4.008187 0
152
+ C C104 1 0.88473140 0.00610111 0.25860762 1 0 0.42176 0 3.832368 0 0 0.3457 0 4.128605 0 0 0.373618 0 4.129646 0 0 0.184349 0.327019 0 4.127232 0
153
+ C C105 1 0.61528486 0.99390280 0.75860612 1 0 0.421866 0 3.832202 0 0 0.345818 0 4.128408 0 0 0.37373 0 4.12946 0 0 0.184361 0.327138 0 4.127034 0
154
+ C C106 1 0.11527488 0.50610276 0.24139066 1 0 0.4216 0 3.832565 0 0 0.345479 0 4.128832 0 0 0.373399 0 4.129874 0 0 0.184316 0.3268 0 4.127454 0
155
+ C C107 1 0.38472644 0.49390068 0.74139159 1 0 0.421896 0 3.832432 0 0 0.345834 0 4.128663 0 0 0.373755 0 4.129701 0 0 0.184413 0.327153 0 4.127294 0
156
+ C C108 1 0.80638753 0.97715082 0.10514081 1 0 -0.180743 0 3.65904 0 0 -0.284795 0 3.915125 0 0 -0.281438 0 3.925403 0 0 -0.121181 -0.286725 0 3.908222 0
157
+ C C109 1 0.69362050 0.02284571 0.60513582 1 0 -0.180618 0 3.659177 0 0 -0.284733 0 3.91531 0 0 -0.281369 0 3.925586 0 0 -0.121145 -0.286676 0 3.908401 0
158
+ C C110 1 0.19361266 0.47715003 0.39485684 1 0 -0.180649 0 3.658959 0 0 -0.284727 0 3.915032 0 0 -0.281377 0 3.925304 0 0 -0.12114 -0.286658 0 3.908135 0
159
+ C C111 1 0.30638418 0.52284977 0.89485920 1 0 -0.180733 0 3.659029 0 0 -0.284795 0 3.915114 0 0 -0.281459 0 3.925381 0 0 -0.121203 -0.286729 0 3.908223 0
160
+ C C112 1 0.83288933 0.13747805 0.15988601 1 0 -0.170019 0 3.650517 0 0 -0.268881 0 3.893483 0 0 -0.264821 0 3.904242 0 0 -0.131763 -0.271339 0 3.886228 0
161
+ C C113 1 0.66710872 0.86252280 0.65988610 1 0 -0.169972 0 3.650548 0 0 -0.268855 0 3.893478 0 0 -0.264794 0 3.904234 0 0 -0.131739 -0.271314 0 3.886223 0
162
+ C C114 1 0.16709780 0.63747803 0.34011660 1 0 -0.170167 0 3.650632 0 0 -0.268971 0 3.893536 0 0 -0.264913 0 3.904293 0 0 -0.131786 -0.271424 0 3.886278 0
163
+ C C115 1 0.33289912 0.36252435 0.84011453 1 0 -0.170091 0 3.650715 0 0 -0.268951 0 3.893647 0 0 -0.264889 0 3.904401 0 0 -0.131793 -0.271405 0 3.886389 0
164
+ N N116 1 0.83988941 0.03922882 0.17866437 1 0 -0.096913 0 3.507805 0 0 0.007609 0 3.742775 0 0 -0.013981 0 3.770392 0 0 -0.280544 0.022026 0 3.723717 0
165
+ N N117 1 0.66011567 0.96077277 0.67866144 1 0 -0.096945 0 3.50804 0 0 0.007555 0 3.743039 0 0 -0.014037 0 3.770662 0 0 -0.280608 0.021972 0 3.723983 0
166
+ N N118 1 0.16011101 0.53922744 0.32133466 1 0 -0.096933 0 3.507935 0 0 0.007566 0 3.742915 0 0 -0.014023 0 3.770532 0 0 -0.280665 0.021982 0 3.723857 0
167
+ N N119 1 0.33989019 0.46077349 0.82133485 1 0 -0.097061 0 3.508138 0 0 0.007464 0 3.743114 0 0 -0.014127 0 3.770735 0 0 -0.280626 0.021881 0 3.724059 0
168
+ O O120 1 0.80905627 0.25747367 0.60442974 1 0 -0.736161 0 1.980717 0 0 -0.673552 0 2.222558 0 0 -0.70093 0 2.213335 0 0 -0.39404 -0.654091 0 2.228317 0
169
+ O O121 1 0.69095458 0.74252630 0.10443145 1 0 -0.736037 0 1.980653 0 0 -0.673453 0 2.222456 0 0 -0.700833 0 2.213237 0 0 -0.394013 -0.653993 0 2.228213 0
170
+ O O122 1 0.19094399 0.75747769 0.89557125 1 0 -0.736175 0 1.980781 0 0 -0.673544 0 2.222593 0 0 -0.700923 0 2.213371 0 0 -0.394077 -0.654085 0 2.228352 0
171
+ O O123 1 0.30904296 0.24251935 0.39557279 1 0 -0.736221 0 1.980688 0 0 -0.673611 0 2.222458 0 0 -0.700988 0 2.21324 0 0 -0.394077 -0.65415 0 2.228214 0
172
+ O O124 1 0.06425120 0.33422066 0.55553681 1 0 -0.735865 0 2.004027 0 0 -0.673999 0 2.255354 0 0 -0.701588 0 2.246098 0 0 -0.403885 -0.654389 0 2.261065 0
173
+ O O125 1 0.43575324 0.66577806 0.05553822 1 0 -0.735759 0 2.004084 0 0 -0.67389 0 2.255305 0 0 -0.70148 0 2.246048 0 0 -0.403784 -0.654275 0 2.260999 0
174
+ O O126 1 0.93573259 0.83422103 0.94445713 1 0 -0.735986 0 2.003985 0 0 -0.674153 0 2.255366 0 0 -0.701755 0 2.246129 0 0 -0.403922 -0.654529 0 2.261046 0
175
+ O O127 1 0.56426077 0.16577658 0.44446382 1 0 -0.735948 0 2.004272 0 0 -0.674088 0 2.255534 0 0 -0.701704 0 2.246331 0 0 -0.403967 -0.654464 0 2.261213 0
176
+ O O128 1 0.82302420 0.61840802 0.94172629 1 0 -0.736598 0 1.990618 0 0 -0.678122 0 2.23678 0 0 -0.704734 0 2.227007 0 0 -0.389485 -0.659153 0 2.242787 0
177
+ O O129 1 0.67696493 0.38159303 0.44172959 1 0 -0.736646 0 1.990509 0 0 -0.678183 0 2.236666 0 0 -0.704795 0 2.226889 0 0 -0.389589 -0.659247 0 2.242744 0
178
+ O O130 1 0.17699135 0.11840428 0.55827496 1 0 -0.736496 0 1.990563 0 0 -0.678012 0 2.236674 0 0 -0.704624 0 2.226902 0 0 -0.389482 -0.659059 0 2.24272 0
179
+ O O131 1 0.32297351 0.88158756 0.05826778 1 0 -0.736502 0 1.990503 0 0 -0.677996 0 2.236628 0 0 -0.704608 0 2.226855 0 0 -0.389584 -0.659066 0 2.242724 0
180
+ O O132 1 0.66958655 0.67743487 0.82420431 1 0 -0.699301 0 1.907406 0 0 -0.645064 0 2.141201 0 0 -0.671014 0 2.131612 0 0 -0.388381 -0.626629 0 2.147199 0
181
+ O O133 1 0.83039851 0.32256305 0.32420872 1 0 -0.699436 0 1.907607 0 0 -0.645223 0 2.141437 0 0 -0.671166 0 2.131829 0 0 -0.388529 -0.626783 0 2.147437 0
182
+ O O134 1 0.33040632 0.17743249 0.67580371 1 0 -0.699203 0 1.907585 0 0 -0.645026 0 2.141411 0 0 -0.670976 0 2.131825 0 0 -0.388397 -0.626588 0 2.147408 0
183
+ O O135 1 0.16959652 0.82256937 0.17580962 1 0 -0.69909 0 1.907577 0 0 -0.644897 0 2.141419 0 0 -0.670847 0 2.131834 0 0 -0.38828 -0.626457 0 2.147416 0
184
+ O O136 1 0.91991230 0.05376790 0.32524416 1 0 -0.623057 0 2.044121 0 0 -0.567398 0 2.298032 0 0 -0.592393 0 2.291974 0 0 -0.380355 -0.549913 0 2.301717 0
185
+ O O137 1 0.58008972 0.94623071 0.82523725 1 0 -0.623163 0 2.044031 0 0 -0.567513 0 2.297941 0 0 -0.592508 0 2.291888 0 0 -0.380341 -0.550029 0 2.301626 0
186
+ O O138 1 0.08008316 0.55377801 0.17475888 1 0 -0.622929 0 2.044132 0 0 -0.567265 0 2.298051 0 0 -0.592263 0 2.291997 0 0 -0.380326 -0.549781 0 2.301731 0
187
+ O O139 1 0.41991261 0.44623073 0.67475570 1 0 -0.623131 0 2.044029 0 0 -0.56748 0 2.297942 0 0 -0.592477 0 2.291883 0 0 -0.380395 -0.549994 0 2.301628 0
qmof_database/relaxed_structures/qmof-51bc7ba.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH7C16Cl2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.62698153
5
+ _cell_length_b 23.94313309
6
+ _cell_length_c 25.14142331
7
+ _cell_angle_alpha 89.99508644
8
+ _cell_angle_beta 90.41159835
9
+ _cell_angle_gamma 89.70089471
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH7C16Cl2O5
12
+ _chemical_formula_sum 'Al4 H28 C64 Cl8 O20'
13
+ _cell_volume 3989.04993608
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 0.86676928 0.99785759 0.49842785 1 2.502278 0 0.398958 1.641033 0 2.580139 0
35
+ Al Al1 1 0.36639837 0.00399827 0.49886450 1 2.501492 0 0.399568 1.63971 0 2.577734 0
36
+ Al Al2 1 0.14358668 0.49698572 0.00319128 1 2.499038 0 0.399814 1.64275 0 2.575076 0
37
+ Al Al3 1 0.64247431 0.50450304 0.00144902 1 2.499315 0 0.400006 1.641506 0 2.57531 0
38
+ H H4 1 0.10163740 0.06851815 0.52368106 1 0.611824 0 0.34886 0.423623 0 0.870189 0
39
+ H H5 1 0.60425901 0.93192770 0.52078659 1 0.625912 0 0.350735 0.427278 0 0.862959 0
40
+ H H6 1 0.40829440 0.43353479 0.97623777 1 0.622354 0 0.347783 0.422516 0 0.871484 0
41
+ H H7 1 0.91117787 0.57104816 0.98319907 1 0.645551 0 0.350311 0.42756 0 0.862713 0
42
+ H H8 1 0.54055750 0.37839647 0.09188716 1 0.116759 0 0.113991 0.123727 0 0.989782 0
43
+ H H9 1 0.48476225 0.30277613 0.15885974 1 0.10348 0 0.100182 0.10692 0 1.022564 0
44
+ H H10 1 0.15916440 0.39223431 0.14374364 1 0.099459 0 0.114807 0.134468 0 0.984702 0
45
+ H H11 1 0.33601469 0.09941913 0.35555322 1 0.115341 0 0.115623 0.135299 0 0.982277 0
46
+ H H12 1 0.95161091 0.12755356 0.40443550 1 0.094988 0 0.113686 0.122887 0 0.98757 0
47
+ H H13 1 0.98423362 0.20107547 0.33430764 1 0.099667 0 0.101355 0.107977 0 1.015268 0
48
+ H H14 1 0.04476070 0.62169144 0.90637349 1 0.082012 0 0.109472 0.1128 0 1.005876 0
49
+ H H15 1 0.98016701 0.69303567 0.83610545 1 0.130851 0 0.099812 0.106072 0 1.025475 0
50
+ H H16 1 0.65978850 0.60515429 0.85472153 1 0.100399 0 0.112204 0.130859 0 0.992125 0
51
+ H H17 1 0.83527084 0.90444825 0.64503333 1 0.106153 0 0.112934 0.132016 0 0.989743 0
52
+ H H18 1 0.43554977 0.86613045 0.59145806 1 0.097828 0 0.109698 0.113953 0 0.997674 0
53
+ H H19 1 0.46917429 0.79351906 0.66216811 1 0.108435 0 0.104044 0.110248 0 1.005859 0
54
+ H H20 1 0.65405732 0.64648775 0.10336543 1 0.110591 0 0.111696 0.119772 0 0.986481 0
55
+ H H21 1 0.60310377 0.72019041 0.17252965 1 0.087858 0 0.107548 0.114537 0 0.989727 0
56
+ H H22 1 0.07587912 0.57668369 0.14149789 1 0.108027 0 0.117516 0.139252 0 0.984352 0
57
+ H H23 1 0.43924169 0.92572372 0.36052311 1 0.12767 0 0.11778 0.140241 0 0.984261 0
58
+ H H24 1 0.86137892 0.85436194 0.39646581 1 0.116797 0 0.111579 0.120283 0 0.986931 0
59
+ H H25 1 0.91911582 0.78069411 0.32757801 1 0.111424 0 0.107534 0.11417 0 0.99069 0
60
+ H H26 1 0.57125333 0.36805838 0.91224766 1 0.093794 0 0.109717 0.112757 0 1.001551 0
61
+ H H27 1 0.52363866 0.29574165 0.84208778 1 0.095214 0 0.104432 0.110677 0 1.004651 0
62
+ H H28 1 0.17023678 0.40006688 0.85495523 1 0.128994 0 0.11262 0.130564 0 0.989314 0
63
+ H H29 1 0.34292466 0.10116317 0.64672622 1 0.10276 0 0.112443 0.130329 0 0.990838 0
64
+ H H30 1 0.94318039 0.13208823 0.58982558 1 0.107984 0 0.109358 0.112057 0 1.002597 0
65
+ H H31 1 0.99434225 0.20293337 0.66115886 1 0.104246 0 0.104127 0.11104 0 1.007144 0
66
+ C C32 1 0.61616039 0.07016525 0.57030860 1 1.572593 0 0.266218 0.638671 0 4.099198 0
67
+ C C33 1 0.62784241 0.06729563 0.42754244 1 1.568538 0 0.270567 0.639345 0 4.09928 0
68
+ C C34 1 0.12986468 0.93539633 0.42685715 1 1.583309 0 0.270259 0.638713 0 4.094788 0
69
+ C C35 1 0.11587944 0.93175215 0.57019031 1 1.550646 0 0.265973 0.639642 0 4.096526 0
70
+ C C36 1 0.89461558 0.43151106 0.93071802 1 1.571323 0 0.266744 0.641585 0 4.095015 0
71
+ C C37 1 0.87737528 0.43345881 0.07249354 1 1.564178 0 0.269687 0.638909 0 4.094143 0
72
+ C C38 1 0.38130031 0.56614445 0.07396803 1 1.578316 0 0.270998 0.639054 0 4.092189 0
73
+ C C39 1 0.38859390 0.56917968 0.93016893 1 1.589333 0 0.265415 0.638377 0 4.09747 0
74
+ C C40 1 0.85295522 0.38918203 0.11350953 1 -0.019139 0 -0.010321 -0.022119 0 3.980636 0
75
+ C C41 1 0.66224347 0.36440483 0.11813264 1 -0.073139 0 -0.082296 -0.09924 0 3.981743 0
76
+ C C42 1 0.63101969 0.32287628 0.15539920 1 0.044793 0 -0.079595 -0.106152 0 3.952592 0
77
+ C C43 1 0.78653237 0.30651225 0.19093659 1 0.126465 0 -0.000578 0.0843 0 4.088669 0
78
+ C C44 1 0.97679998 0.33287472 0.18636488 1 0.034684 0 0.021137 0.107321 0 4.001252 0
79
+ C C45 1 0.01146763 0.37282330 0.14723589 1 0.040939 0 -0.084359 -0.162322 0 3.957986 0
80
+ C C46 1 0.74940730 0.26553399 0.22988097 1 -0.024775 0 -0.042357 -0.086751 0 4.12024 0
81
+ C C47 1 0.71095721 0.23003885 0.26311512 1 -0.301408 0 -0.041942 -0.085077 0 4.117765 0
82
+ C C48 1 0.68346602 0.18981863 0.30336403 1 0.122879 0 -0.001532 0.082008 0 4.087387 0
83
+ C C49 1 0.50113782 0.15987233 0.30954308 1 0.010666 0 0.021084 0.107655 0 4.003707 0
84
+ C C50 1 0.47826194 0.12139049 0.35060862 1 0.025591 0 -0.084531 -0.162916 0 3.954874 0
85
+ C C51 1 0.64174576 0.10979175 0.38449474 1 0.020964 0 -0.009444 -0.019909 0 3.978888 0
86
+ C C52 1 0.82551835 0.13782311 0.37808940 1 -0.042884 0 -0.082532 -0.100694 0 3.985713 0
87
+ C C53 1 0.84404321 0.17818535 0.33905721 1 0.014133 0 -0.078891 -0.104504 0 3.952071 0
88
+ C C54 1 0.35663610 0.60988100 0.88578796 1 -0.075089 0 -0.011718 -0.024523 0 3.964746 0
89
+ C C55 1 0.16459316 0.63422349 0.87964589 1 -0.005657 0 -0.083585 -0.0944 0 3.992228 0
90
+ C C56 1 0.12830120 0.67370685 0.84058790 1 -0.04647 0 -0.080075 -0.105219 0 3.952778 0
91
+ C C57 1 0.28179677 0.68949019 0.80506464 1 0.150046 0 0.00124 0.086196 0 4.089463 0
92
+ C C58 1 0.47302598 0.66313354 0.81041548 1 0.031564 0 0.022124 0.107102 0 3.997506 0
93
+ C C59 1 0.51117634 0.62443490 0.85071824 1 0.073864 0 -0.08458 -0.158879 0 3.952701 0
94
+ C C60 1 0.24208808 0.73055177 0.76617061 1 0.11065 0 -0.039878 -0.083147 0 4.117101 0
95
+ C C61 1 0.20108526 0.76702205 0.73385590 1 -0.439346 0 -0.040797 -0.084872 0 4.114746 0
96
+ C C62 1 0.17376763 0.80825691 0.69438837 1 0.151278 0 0.000845 0.084542 0 4.085461 0
97
+ C C63 1 0.99515045 0.84068513 0.68921326 1 0.059536 0 0.021157 0.10792 0 4.001652 0
98
+ C C64 1 0.97401329 0.88016530 0.64883894 1 -0.005573 0 -0.085261 -0.160565 0 3.956761 0
99
+ C C65 1 0.13324254 0.88939307 0.61357309 1 0.028547 0 -0.012118 -0.023704 0 3.970038 0
100
+ C C66 1 0.31259318 0.85841404 0.61889663 1 -0.063003 0 -0.083072 -0.096311 0 3.994222 0
101
+ C C67 1 0.33151071 0.81817815 0.65811812 1 -0.023506 0 -0.078145 -0.103344 0 3.949088 0
102
+ C C68 1 0.36636974 0.60782282 0.11776251 1 -0.042385 0 -0.011344 -0.028509 0 3.97741 0
103
+ C C69 1 0.51705159 0.64762495 0.12705019 1 -0.022822 0 -0.081353 -0.095926 0 3.990285 0
104
+ C C70 1 0.48886211 0.68842697 0.16558946 1 -0.011031 0 -0.078987 -0.111032 0 3.946769 0
105
+ C C71 1 0.31207540 0.68998288 0.19676416 1 0.164249 0 -0.000202 0.084999 0 4.086875 0
106
+ C C72 1 0.16615795 0.64770069 0.18833713 1 -0.004151 0 0.020804 0.108049 0 4.009085 0
107
+ C C73 1 0.19147417 0.60789788 0.14885297 1 0.084023 0 -0.082936 -0.156395 0 3.957799 0
108
+ C C74 1 0.27941329 0.73250631 0.23452096 1 0.166547 0 -0.042131 -0.088417 0 4.128061 0
109
+ C C75 1 0.24505109 0.76957963 0.26657363 1 -0.492399 0 -0.042718 -0.089597 0 4.130724 0
110
+ C C76 1 0.20972661 0.81196095 0.30428775 1 0.094547 0 -0.000114 0.084097 0 4.090006 0
111
+ C C77 1 0.35378095 0.85459246 0.31325362 1 0.059218 0 0.020682 0.108749 0 4.010621 0
112
+ C C78 1 0.32493688 0.89427915 0.35265691 1 0.01819 0 -0.083625 -0.15881 0 3.959033 0
113
+ C C79 1 0.14820355 0.89386132 0.38303205 1 -0.020994 0 -0.010976 -0.02628 0 3.977352 0
114
+ C C80 1 0.99951485 0.85364793 0.37323159 1 0.000458 0 -0.081621 -0.098958 0 3.996497 0
115
+ C C81 1 0.03145991 0.81288842 0.33486640 1 -0.049791 0 -0.079159 -0.108988 0 3.948553 0
116
+ C C82 1 0.87313172 0.38849638 0.88806798 1 -0.046559 0 -0.011137 -0.023462 0 3.970045 0
117
+ C C83 1 0.69090634 0.35906635 0.88408458 1 -0.072654 0 -0.083544 -0.0957 0 3.996688 0
118
+ C C84 1 0.66417909 0.31890667 0.84520371 1 0.021076 0 -0.077625 -0.103558 0 3.951497 0
119
+ C C85 1 0.81726167 0.30745423 0.80788719 1 0.171532 0 0.000538 0.084063 0 4.087835 0
120
+ C C86 1 0.00003421 0.33773806 0.81213757 1 0.067108 0 0.021405 0.107679 0 3.999399 0
121
+ C C87 1 0.02867436 0.37728330 0.85212077 1 0.006166 0 -0.084838 -0.158956 0 3.955702 0
122
+ C C88 1 0.78186763 0.26708677 0.76813668 1 -0.310262 0 -0.040406 -0.08375 0 4.114539 0
123
+ C C89 1 0.73639424 0.23178645 0.73518263 1 -0.027677 0 -0.039727 -0.084003 0 4.114398 0
124
+ C C90 1 0.69995571 0.19184484 0.69510303 1 0.100807 0 0.000614 0.085435 0 4.086216 0
125
+ C C91 1 0.51587743 0.16223808 0.69044051 1 0.049715 0 0.021731 0.107381 0 3.998526 0
126
+ C C92 1 0.48538683 0.12347421 0.64986060 1 0.055775 0 -0.085143 -0.158903 0 3.955323 0
127
+ C C93 1 0.64004466 0.11240282 0.61360797 1 -0.015741 0 -0.011432 -0.023217 0 3.96694 0
128
+ C C94 1 0.82384133 0.14106211 0.61808799 1 -0.018324 0 -0.083068 -0.094118 0 3.993676 0
129
+ C C95 1 0.85262775 0.18037971 0.65766003 1 -0.035322 0 -0.07812 -0.105683 0 3.953365 0
130
+ Cl Cl96 1 0.16771484 0.31534752 0.23048766 1 -0.199002 0 0.003597 -0.075424 0 1.55415 0
131
+ Cl Cl97 1 0.30538014 0.17101398 0.26505452 1 -0.196704 0 0.002534 -0.074713 0 1.542721 0
132
+ Cl Cl98 1 0.66126396 0.67985830 0.76610257 1 -0.194805 0 0.005133 -0.073441 0 1.541711 0
133
+ Cl Cl99 1 0.80145385 0.83106412 0.73379877 1 -0.19896 0 0.000764 -0.07504 0 1.517201 0
134
+ Cl Cl100 1 0.95211093 0.64598210 0.22705209 1 -0.204776 0 -0.002099 -0.076841 0 1.492801 0
135
+ Cl Cl101 1 0.56953683 0.85691798 0.27524678 1 -0.200115 0 -0.001139 -0.075739 0 1.495659 0
136
+ Cl Cl102 1 0.18985249 0.32544860 0.76687201 1 -0.197943 0 0.000796 -0.07563 0 1.521143 0
137
+ Cl Cl103 1 0.32674150 0.17438092 0.73593461 1 -0.197099 0 0.000915 -0.075551 0 1.522993 0
138
+ O O104 1 0.77837454 0.05638291 0.54665689 1 -1.265975 0 -0.237546 -0.605989 0 2.383351 0
139
+ O O105 1 0.45872003 0.05993070 0.45027148 1 -1.256678 0 -0.234232 -0.58447 0 2.317842 0
140
+ O O106 1 0.29017836 0.96188417 0.43842094 1 -1.257878 0 -0.231033 -0.579682 0 2.369319 0
141
+ O O107 1 0.94083133 0.95103482 0.55882546 1 -1.251446 0 -0.240722 -0.596729 0 2.315604 0
142
+ O O108 1 0.96123910 0.94106350 0.45054180 1 -1.260776 0 -0.234189 -0.586363 0 2.311031 0
143
+ O O109 1 0.27974743 0.94491813 0.54714888 1 -1.255624 0 -0.237741 -0.605761 0 2.360777 0
144
+ O O110 1 0.44049732 0.05142379 0.55948114 1 -1.254376 0 -0.241536 -0.594937 0 2.298164 0
145
+ O O111 1 0.79182684 0.04201927 0.43902512 1 -1.253588 0 -0.23136 -0.58132 0 2.354188 0
146
+ O O112 1 0.11258527 0.03577752 0.50121492 1 -1.41652 0 -0.448803 -0.987763 0 2.204135 0
147
+ O O113 1 0.61300971 0.96622214 0.50049811 1 -1.430668 0 -0.448068 -0.988352 0 2.200083 0
148
+ O O114 1 0.07006675 0.44983825 0.94230767 1 -1.25261 0 -0.240619 -0.594575 0 2.29992 0
149
+ O O115 1 0.71728857 0.46050501 0.06102854 1 -1.261024 0 -0.231179 -0.581063 0 2.364198 0
150
+ O O116 1 0.54715165 0.56135326 0.04881601 1 -1.259152 0 -0.23415 -0.586975 0 2.316502 0
151
+ O O117 1 0.23000690 0.55600644 0.95557276 1 -1.268357 0 -0.238534 -0.611303 0 2.392039 0
152
+ O O118 1 0.22169450 0.53863643 0.06388049 1 -1.264464 0 -0.231408 -0.580191 0 2.358892 0
153
+ O O119 1 0.56660263 0.55124697 0.94039158 1 -1.258127 0 -0.241481 -0.593045 0 2.290442 0
154
+ O O120 1 0.73093033 0.44621499 0.95316442 1 -1.264104 0 -0.237693 -0.60672 0 2.381661 0
155
+ O O121 1 0.04952953 0.44053485 0.05113392 1 -1.255636 0 -0.235182 -0.585794 0 2.30342 0
156
+ O O122 1 0.39802759 0.46559491 0.99960740 1 -1.426111 0 -0.449015 -0.988238 0 2.202983 0
157
+ O O123 1 0.89731238 0.53537328 0.00091067 1 -1.450124 0 -0.447613 -0.990116 0 2.200025 0
qmof_database/relaxed_structures/qmof-531ae10.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH4C7O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.76843133
5
+ _cell_length_b 6.72215292
6
+ _cell_length_c 10.20157693
7
+ _cell_angle_alpha 107.78777860
8
+ _cell_angle_beta 93.48796915
9
+ _cell_angle_gamma 107.20890316
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH4C7O5
12
+ _chemical_formula_sum 'Ca2 H8 C14 O10'
13
+ _cell_volume 354.79827041
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ca Ca0 1 0.34316648 0.68481421 0.94863307 1 0 1.555228 0 1.093536 0 0 1.423814 0 1.439636 0 0 1.468513 0 1.394351 0 0 0.904541 1.389472 0 1.472981 0
49
+ Ca Ca1 1 0.65683854 0.31518705 0.05136807 1 0 1.555194 0 1.093597 0 0 1.423842 0 1.439609 0 0 1.468536 0 1.394324 0 0 0.904537 1.389488 0 1.472967 0
50
+ H H2 1 0.30695169 0.59369267 0.40138659 1 0 0.110117 0 0.947894 0 0 0.122202 0 1.003983 0 0 0.125944 0 1.001639 0 0 0.11352 0.119566 0 1.005724 0
51
+ H H3 1 0.69304751 0.40630696 0.59861304 1 0 0.110094 0 0.947907 0 0 0.122179 0 1.003999 0 0 0.125921 0 1.001655 0 0 0.113511 0.119544 0 1.005738 0
52
+ H H4 1 0.36879317 0.75674326 0.65686869 1 0 0.109356 0 0.98348 0 0 0.120216 0 1.044197 0 0 0.123786 0 1.04178 0 0 0.116567 0.117611 0 1.046195 0
53
+ H H5 1 0.63120838 0.24325801 0.34313233 1 0 0.109333 0 0.983518 0 0 0.120198 0 1.044226 0 0 0.123762 0 1.041814 0 0 0.116559 0.117592 0 1.046223 0
54
+ H H6 1 0.75586147 0.63496757 0.80985525 1 0 0.431204 0 0.872468 0 0 0.40146 0 0.934602 0 0 0.412017 0 0.919188 0 0 0.305253 0.393861 0 0.945699 0
55
+ H H7 1 0.24414058 0.36503039 0.19014414 1 0 0.431226 0 0.872449 0 0 0.401482 0 0.934582 0 0 0.412041 0 0.919165 0 0 0.305258 0.393883 0 0.945679 0
56
+ H H8 1 0.72347990 0.86111829 0.80421323 1 0 0.431487 0 0.87197 0 0 0.398878 0 0.93884 0 0 0.409912 0 0.922763 0 0 0.302407 0.390947 0 0.950413 0
57
+ H H9 1 0.27652104 0.13888134 0.19578548 1 0 0.431484 0 0.871972 0 0 0.398872 0 0.938849 0 0 0.40991 0 0.922763 0 0 0.30241 0.390942 0 0.950419 0
58
+ C C10 1 0.98177855 0.95226789 0.42465369 1 0 0.045777 0 3.686428 0 0 0.046707 0 3.916864 0 0 0.047774 0 3.940315 0 0 0.010835 0.045966 0 3.900945 0
59
+ C C11 1 0.01821207 0.04773675 0.57535055 1 0 0.045932 0 3.686341 0 0 0.046788 0 3.916807 0 0 0.047862 0 3.940252 0 0 0.010893 0.046046 0 3.900891 0
60
+ C C12 1 0.09814027 0.79350877 0.36482586 1 0 -0.092076 0 3.721648 0 0 -0.078329 0 3.966581 0 0 -0.084098 0 3.9867 0 0 -0.003285 -0.074247 0 3.952864 0
61
+ C C13 1 0.90186263 0.20650079 0.63517786 1 0 -0.092303 0 3.721878 0 0 -0.078511 0 3.966787 0 0 -0.084282 0 3.986907 0 0 -0.003308 -0.074428 0 3.953073 0
62
+ C C14 1 0.22202778 0.71730454 0.44871233 1 0 -0.059257 0 3.724462 0 0 -0.083542 0 3.977281 0 0 -0.084554 0 3.996602 0 0 -0.075727 -0.082789 0 3.964217 0
63
+ C C15 1 0.77796907 0.28269345 0.55128786 1 0 -0.059129 0 3.724526 0 0 -0.083427 0 3.977338 0 0 -0.084438 0 3.99666 0 0 -0.075695 -0.082673 0 3.964272 0
64
+ C C16 1 0.25666272 0.81017747 0.59432171 1 0 -0.059589 0 3.726053 0 0 -0.088327 0 3.982386 0 0 -0.088182 0 4.001392 0 0 -0.075099 -0.088152 0 3.969466 0
65
+ C C17 1 0.74333315 0.18982716 0.40567782 1 0 -0.059651 0 3.726014 0 0 -0.088394 0 3.982365 0 0 -0.088247 0 4.00137 0 0 -0.075156 -0.088218 0 3.969444 0
66
+ C C18 1 0.83177932 0.01999357 0.34149671 1 0 -0.095385 0 3.682336 0 0 -0.081927 0 3.926195 0 0 -0.088118 0 3.945723 0 0 -0.003968 -0.077413 0 3.912806 0
67
+ C C19 1 0.16821939 0.98000939 0.65850357 1 0 -0.095444 0 3.682419 0 0 -0.081973 0 3.926293 0 0 -0.088168 0 3.945826 0 0 -0.003988 -0.077458 0 3.912906 0
68
+ C C20 1 0.11848725 0.71834250 0.21377186 1 0 0.679231 0 3.907417 0 0 0.619872 0 4.211595 0 0 0.654368 0 4.202613 0 0 0.230064 0.596089 0 4.217127 0
69
+ C C21 1 0.88151008 0.28165216 0.78622865 1 0 0.679311 0 3.907252 0 0 0.619948 0 4.211429 0 0 0.65444 0 4.202453 0 0 0.230112 0.596158 0 4.216965 0
70
+ C C22 1 0.73145893 0.90308455 0.18827643 1 0 0.700308 0 3.875854 0 0 0.648362 0 4.170097 0 0 0.684551 0 4.159586 0 0 0.232048 0.622862 0 4.177127 0
71
+ C C23 1 0.26854549 0.09691507 0.81172143 1 0 0.700394 0 3.875859 0 0 0.648442 0 4.17009 0 0 0.684633 0 4.159577 0 0 0.232105 0.622942 0 4.177121 0
72
+ O O24 1 0.19241718 0.86061670 0.15440608 1 0 -0.662642 0 2.045704 0 0 -0.595672 0 2.278278 0 0 -0.623172 0 2.269818 0 0 -0.320454 -0.575807 0 2.284136 0
73
+ O O25 1 0.80758250 0.13937961 0.84559485 1 0 -0.662638 0 2.045633 0 0 -0.595689 0 2.278218 0 0 -0.623184 0 2.26976 0 0 -0.320487 -0.575819 0 2.284089 0
74
+ O O26 1 0.07493411 0.51112928 0.14947720 1 0 -0.736317 0 2.038075 0 0 -0.672386 0 2.286344 0 0 -0.698977 0 2.274222 0 0 -0.358039 -0.653051 0 2.294331 0
75
+ O O27 1 0.92506732 0.48886702 0.85052184 1 0 -0.736326 0 2.03786 0 0 -0.672391 0 2.286126 0 0 -0.698979 0 2.274009 0 0 -0.358063 -0.65306 0 2.294123 0
76
+ O O28 1 0.70026874 0.01679156 0.11356679 1 0 -0.722198 0 2.006716 0 0 -0.660219 0 2.258432 0 0 -0.688258 0 2.247533 0 0 -0.375827 -0.639845 0 2.266233 0
77
+ O O29 1 0.29972812 0.98320643 0.88643144 1 0 -0.722247 0 2.006721 0 0 -0.660272 0 2.258436 0 0 -0.688313 0 2.247536 0 0 -0.375836 -0.639891 0 2.266225 0
78
+ O O30 1 0.65381149 0.69092845 0.13877857 1 0 -0.741274 0 1.989844 0 0 -0.676872 0 2.239393 0 0 -0.706723 0 2.230018 0 0 -0.371672 -0.655684 0 2.245391 0
79
+ O O31 1 0.34619006 0.30907283 0.86122245 1 0 -0.741333 0 1.989804 0 0 -0.676901 0 2.239347 0 0 -0.706751 0 2.229968 0 0 -0.371704 -0.655711 0 2.245345 0
80
+ O O32 1 0.63253508 0.70512104 0.79424803 1 0 -0.893935 0 1.816523 0 0 -0.84421 0 2.004566 0 0 -0.864758 0 1.971477 0 0 -0.631151 -0.829356 0 2.028085 0
81
+ O O33 1 0.36746697 0.29487692 0.20575137 1 0 -0.893933 0 1.816503 0 0 -0.844222 0 2.004547 0 0 -0.864768 0 1.971454 0 0 -0.631159 -0.829367 0 2.028065 0
qmof_database/relaxed_structures/qmof-5bbcd9f.cif ADDED
@@ -0,0 +1,165 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH18C32(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.84129007
5
+ _cell_length_b 11.81713193
6
+ _cell_length_c 12.13752844
7
+ _cell_angle_alpha 64.06929952
8
+ _cell_angle_beta 81.66902724
9
+ _cell_angle_gamma 66.74767672
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH18C32(NO)4
12
+ _chemical_formula_sum 'Cd2 H36 C64 N8 O8'
13
+ _cell_volume 1284.11428046
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 0.07808686 0.11427022 0.87492139 1 0 1.111098 0 1.682001 0 0 0.918564 0 2.124264 0 0 0.97872 0 2.072215 0 0 0.774293 0.87659 0 2.158958 0
49
+ Cd Cd1 1 0.92191538 0.88572831 0.12507820 1 0 1.111074 0 1.681987 0 0 0.918543 0 2.124243 0 0 0.978699 0 2.072199 0 0 0.774295 0.876571 0 2.158941 0
50
+ H H2 1 0.70980010 0.32808999 0.57602316 1 0 0.124401 0 0.958088 0 0 0.125747 0 1.033568 0 0 0.130851 0 1.029151 0 0 0.108007 0.122027 0 1.036858 0
51
+ H H3 1 0.29019875 0.67191258 0.42397762 1 0 0.124392 0 0.958054 0 0 0.125755 0 1.033508 0 0 0.13086 0 1.029091 0 0 0.108005 0.122031 0 1.036794 0
52
+ H H4 1 0.74371018 0.44525772 0.90489298 1 0 0.104252 0 0.967454 0 0 0.113038 0 1.030463 0 0 0.11631 0 1.028795 0 0 0.101043 0.110652 0 1.031704 0
53
+ H H5 1 0.25628759 0.55474280 0.09510965 1 0 0.104249 0 0.967493 0 0 0.113045 0 1.03049 0 0 0.116317 0 1.028823 0 0 0.101051 0.110659 0 1.031732 0
54
+ H H6 1 0.58204631 0.60739339 0.98303935 1 0 0.083393 0 0.966132 0 0 0.094898 0 1.026168 0 0 0.096659 0 1.027635 0 0 0.096066 0.093633 0 1.025171 0
55
+ H H7 1 0.41794752 0.39261013 0.01696169 1 0 0.083422 0 0.966214 0 0 0.094918 0 1.026253 0 0 0.09668 0 1.027721 0 0 0.096078 0.093653 0 1.025259 0
56
+ H H8 1 0.35828879 0.76430320 0.87612951 1 0 0.0953 0 0.956011 0 0 0.104438 0 1.018008 0 0 0.107164 0 1.017299 0 0 0.098509 0.102456 0 1.018556 0
57
+ H H9 1 0.64170618 0.23569726 0.12386857 1 0 0.095315 0 0.955985 0 0 0.104471 0 1.017975 0 0 0.107201 0 1.017253 0 0 0.098501 0.102486 0 1.018527 0
58
+ H H10 1 0.29829693 0.75640424 0.68971014 1 0 0.103146 0 0.968161 0 0 0.111768 0 1.032248 0 0 0.114132 0 1.032309 0 0 0.101787 0.110067 0 1.032295 0
59
+ H H11 1 0.70169975 0.24359421 0.31028858 1 0 0.103188 0 0.968161 0 0 0.11179 0 1.032255 0 0 0.114154 0 1.032317 0 0 0.101797 0.110088 0 1.032303 0
60
+ H H12 1 0.04366706 0.93901824 0.33461441 1 0 0.128116 0 0.980648 0 0 0.128809 0 1.057882 0 0 0.13395 0 1.053897 0 0 0.104616 0.12517 0 1.060694 0
61
+ H H13 1 0.95633179 0.06098432 0.66538309 1 0 0.128112 0 0.980624 0 0 0.128811 0 1.057842 0 0 0.133953 0 1.053855 0 0 0.104605 0.125178 0 1.060648 0
62
+ H H14 1 0.92396535 0.39885167 0.01972134 1 0 0.102049 0 0.960624 0 0 0.113084 0 1.021051 0 0 0.11607 0 1.01989 0 0 0.105552 0.110893 0 1.021948 0
63
+ H H15 1 0.07603573 0.60114990 0.98027628 1 0 0.102041 0 0.960604 0 0 0.113064 0 1.02105 0 0 0.116049 0 1.019889 0 0 0.105531 0.110872 0 1.021948 0
64
+ H H16 1 0.84709820 0.62078297 0.02876256 1 0 0.089508 0 0.977915 0 0 0.098973 0 1.040905 0 0 0.102048 0 1.039298 0 0 0.09942 0.096693 0 1.042161 0
65
+ H H17 1 0.15290235 0.37921757 0.97123557 1 0 0.089547 0 0.977963 0 0 0.099015 0 1.040937 0 0 0.102089 0 1.039332 0 0 0.099444 0.096736 0 1.04219 0
66
+ H H18 1 0.81154849 0.63668674 0.22983838 1 0 0.085135 0 0.954082 0 0 0.095985 0 1.014361 0 0 0.098802 0 1.012931 0 0 0.097783 0.093939 0 1.015517 0
67
+ H H19 1 0.18845058 0.36331276 0.77015875 1 0 0.085076 0 0.954105 0 0 0.095953 0 1.014359 0 0 0.098762 0 1.012938 0 0 0.097768 0.093909 0 1.015514 0
68
+ H H20 1 0.85346272 0.42754443 0.42393501 1 0 0.098301 0 0.951688 0 0 0.109256 0 1.014027 0 0 0.111966 0 1.013136 0 0 0.103155 0.107316 0 1.014815 0
69
+ H H21 1 0.14653597 0.57245610 0.57606420 1 0 0.098237 0 0.951786 0 0 0.109221 0 1.014091 0 0 0.111934 0 1.013198 0 0 0.103138 0.107281 0 1.014872 0
70
+ H H22 1 0.02867963 0.30061139 0.57604616 1 0 0.080778 0 0.940146 0 0 0.08778 0 1.00763 0 0 0.090101 0 1.004912 0 0 0.119157 0.086019 0 1.009655 0
71
+ H H23 1 0.97132125 0.69939327 0.42395923 1 0 0.080773 0 0.940102 0 0 0.087753 0 1.007628 0 0 0.090067 0 1.00491 0 0 0.119187 0.085991 0 1.009652 0
72
+ H H24 1 0.16067870 0.35010790 0.38418113 1 0 0.120404 0 0.938534 0 0 0.129994 0 0.995606 0 0 0.133312 0 0.995223 0 0 0.113321 0.127602 0 0.996023 0
73
+ H H25 1 0.83932055 0.64989366 0.61582251 1 0 0.120442 0 0.938578 0 0 0.13005 0 0.995635 0 0 0.133369 0 0.995252 0 0 0.113344 0.127654 0 0.996053 0
74
+ H H26 1 0.41140524 0.22983525 0.40224000 1 0 0.096217 0 0.968534 0 0 0.106284 0 1.031405 0 0 0.108175 0 1.031577 0 0 0.10702 0.104901 0 1.031307 0
75
+ H H27 1 0.58859445 0.77016019 0.59776126 1 0 0.096207 0 0.968506 0 0 0.106284 0 1.031374 0 0 0.108178 0 1.031542 0 0 0.107016 0.104897 0 1.031275 0
76
+ H H28 1 0.61935641 0.08108324 0.53789171 1 0 0.107613 0 0.933146 0 0 0.119556 0 0.989718 0 0 0.122427 0 0.988923 0 0 0.109592 0.117508 0 0.990353 0
77
+ H H29 1 0.38064343 0.91891423 0.46210700 1 0 0.107626 0 0.933095 0 0 0.119561 0 0.989678 0 0 0.122432 0 0.988883 0 0 0.109593 0.117511 0 0.990312 0
78
+ H H30 1 0.72355507 0.92568960 0.74638408 1 0 0.10921 0 0.945574 0 0 0.119786 0 1.003778 0 0 0.121985 0 1.004244 0 0 0.108374 0.11821 0 1.003452 0
79
+ H H31 1 0.27644848 0.07430792 0.25361330 1 0 0.10917 0 0.945594 0 0 0.119748 0 1.003794 0 0 0.12195 0 1.004261 0 0 0.108347 0.118171 0 1.003467 0
80
+ H H32 1 0.69695810 0.80853239 0.96992012 1 0 0.113002 0 0.969534 0 0 0.122682 0 1.03174 0 0 0.1261 0 1.028488 0 0 0.110912 0.120365 0 1.033765 0
81
+ H H33 1 0.30304546 0.19146515 0.03008138 1 0 0.113056 0 0.969498 0 0 0.122723 0 1.031719 0 0 0.126142 0 1.028467 0 0 0.110932 0.120404 0 1.033743 0
82
+ H H34 1 0.54310414 0.75642082 0.14659109 1 0 0.107727 0 0.934745 0 0 0.119916 0 0.989084 0 0 0.122534 0 0.989639 0 0 0.110768 0.117959 0 0.988851 0
83
+ H H35 1 0.45690051 0.24357878 0.85341185 1 0 0.107694 0 0.934727 0 0 0.119878 0 0.989081 0 0 0.122497 0 0.989634 0 0 0.110778 0.117919 0 0.988851 0
84
+ H H36 1 0.29370141 0.87803436 0.10585413 1 0 0.095252 0 0.951837 0 0 0.100929 0 1.01736 0 0 0.103912 0 1.014837 0 0 0.117371 0.098482 0 1.019493 0
85
+ H H37 1 0.70630177 0.12196419 0.89414862 1 0 0.095346 0 0.951829 0 0 0.100951 0 1.017421 0 0 0.103938 0 1.014888 0 0 0.117382 0.098542 0 1.01952 0
86
+ C C38 1 0.52345193 0.49946391 0.55458061 1 0 0.183101 0 3.788863 0 0 0.185207 0 4.032544 0 0 0.191538 0 4.050137 0 0 0.118873 0.180946 0 4.020508 0
87
+ C C39 1 0.47654621 0.50053558 0.44541747 1 0 0.183238 0 3.788916 0 0 0.185323 0 4.032623 0 0 0.191656 0 4.050216 0 0 0.118865 0.18106 0 4.020588 0
88
+ C C40 1 0.65006058 0.40264272 0.61173838 1 0 -0.160193 0 3.695382 0 0 -0.191496 0 3.945905 0 0 -0.195249 0 3.963157 0 0 -0.084444 -0.18896 0 3.934446 0
89
+ C C41 1 0.34994051 0.59735886 0.38826089 1 0 -0.160255 0 3.695343 0 0 -0.191591 0 3.945889 0 0 -0.195348 0 3.963141 0 0 -0.084449 -0.18904 0 3.934431 0
90
+ C C42 1 0.69641042 0.40651327 0.70948171 1 0 -0.040368 0 3.720641 0 0 -0.024635 0 3.955628 0 0 -0.027537 0 3.974614 0 0 -0.000128 -0.022834 0 3.942931 0
91
+ C C43 1 0.30358974 0.59348828 0.29051522 1 0 -0.040365 0 3.720708 0 0 -0.024577 0 3.955643 0 0 -0.027476 0 3.974627 0 0 -0.000111 -0.022815 0 3.942994 0
92
+ C C44 1 0.61205401 0.50299215 0.75577223 1 0 -0.002247 0 3.763622 0 0 0.008786 0 3.987335 0 0 0.007324 0 4.011453 0 0 -0.006201 0.009641 0 3.971338 0
93
+ C C45 1 0.38794376 0.49700837 0.24422958 1 0 -0.002164 0 3.763724 0 0 0.008858 0 3.987424 0 0 0.007396 0 4.011541 0 0 -0.006167 0.009711 0 3.971439 0
94
+ C C46 1 0.64601721 0.51251161 0.85885267 1 0 -0.106781 0 3.735671 0 0 -0.125295 0 3.980933 0 0 -0.127941 0 4.001476 0 0 -0.091509 -0.123454 0 3.966924 0
95
+ C C47 1 0.35397979 0.48749094 0.14114755 1 0 -0.106767 0 3.735503 0 0 -0.125287 0 3.980776 0 0 -0.127932 0 4.001316 0 0 -0.091529 -0.123447 0 3.966772 0
96
+ C C48 1 0.55571528 0.60408863 0.90153402 1 0 -0.063896 0 3.788063 0 0 -0.076954 0 4.036325 0 0 -0.079315 0 4.059595 0 0 -0.090958 -0.075285 0 4.020366 0
97
+ C C49 1 0.44428302 0.39591290 0.09846398 1 0 -0.063983 0 3.788101 0 0 -0.077043 0 4.036382 0 0 -0.079406 0 4.059652 0 0 -0.090991 -0.075374 0 4.02043 0
98
+ C C50 1 0.42933656 0.69329590 0.84087866 1 0 -0.059095 0 3.770448 0 0 -0.075357 0 4.025883 0 0 -0.07619 0 4.047145 0 0 -0.091838 -0.074582 0 4.011385 0
99
+ C C51 1 0.57065765 0.30670660 0.15912111 1 0 -0.05914 0 3.770463 0 0 -0.075421 0 4.025885 0 0 -0.076253 0 4.047149 0 0 -0.091859 -0.074643 0 4.011392 0
100
+ C C52 1 0.39451856 0.68873988 0.73858686 1 0 -0.148697 0 3.727679 0 0 -0.168868 0 3.979496 0 0 -0.172739 0 3.999624 0 0 -0.091912 -0.166371 0 3.965995 0
101
+ C C53 1 0.60547982 0.31125656 0.26141497 1 0 -0.14871 0 3.7277 0 0 -0.168856 0 3.979511 0 0 -0.172725 0 3.999638 0 0 -0.091906 -0.166363 0 3.966007 0
102
+ C C54 1 0.48322974 0.59262448 0.69455410 1 0 0.186096 0 3.819662 0 0 0.189152 0 4.06403 0 0 0.193747 0 4.084866 0 0 0.104032 0.185918 0 4.050244 0
103
+ C C55 1 0.51676508 0.40737394 0.30544405 1 0 0.186099 0 3.819607 0 0 0.189142 0 4.063976 0 0 0.193737 0 4.084811 0 0 0.104027 0.185928 0 4.050172 0
104
+ C C56 1 0.83510572 0.31049968 0.76253653 1 0 0.629677 0 3.930037 0 0 0.581376 0 4.22176 0 0 0.61549 0 4.214931 0 0 0.193478 0.558272 0 4.225415 0
105
+ C C57 1 0.16489498 0.68950291 0.23746235 1 0 0.629659 0 3.930068 0 0 0.581337 0 4.221793 0 0 0.615451 0 4.214967 0 0 0.193481 0.558256 0 4.225437 0
106
+ C C58 1 0.98629758 0.06001098 0.43996026 1 0 0.187948 0 3.779556 0 0 0.189717 0 4.024422 0 0 0.196762 0 4.041225 0 0 0.120572 0.185087 0 4.012828 0
107
+ C C59 1 0.01370034 0.93999157 0.56003736 1 0 0.187922 0 3.779445 0 0 0.189597 0 4.024396 0 0 0.196644 0 4.041198 0 0 0.120509 0.184966 0 4.012807 0
108
+ C C60 1 0.00694448 0.04119511 0.32975404 1 0 -0.17003 0 3.686582 0 0 -0.200911 0 3.937215 0 0 -0.205292 0 3.95347 0 0 -0.08951 -0.19797 0 3.926203 0
109
+ C C61 1 0.99305235 0.95880539 0.67024461 1 0 -0.170057 0 3.686558 0 0 -0.200876 0 3.937199 0 0 -0.205256 0 3.953452 0 0 -0.089473 -0.197941 0 3.926188 0
110
+ C C62 1 0.98371073 0.15294371 0.21894005 1 0 -0.036342 0 3.719204 0 0 -0.021215 0 3.956878 0 0 -0.022359 0 3.97323 0 0 0.002553 -0.020492 0 3.945815 0
111
+ C C63 1 0.01628494 0.84705982 0.78105662 1 0 -0.036226 0 3.719078 0 0 -0.021181 0 3.956846 0 0 -0.022327 0 3.973194 0 0 0.002578 -0.020461 0 3.945794 0
112
+ C C64 1 0.93732097 0.28453377 0.21724373 1 0 -0.008065 0 3.780011 0 0 0.002377 0 4.00469 0 0 -1e-06 0 4.029278 0 0 -0.006871 0.003889 0 3.987954 0
113
+ C C65 1 0.06267919 0.71546779 0.78275402 1 0 -0.008129 0 3.779972 0 0 0.002327 0 4.004649 0 0 -5.4e-05 0 4.029244 0 0 -0.006887 0.003831 0 3.987927 0
114
+ C C66 1 0.90834231 0.40505252 0.10802391 1 0 -0.107032 0 3.741992 0 0 -0.126699 0 3.989711 0 0 -0.129341 0 4.01177 0 0 -0.089334 -0.124516 0 3.974179 0
115
+ C C67 1 0.09165932 0.59495008 0.89197320 1 0 -0.107033 0 3.741942 0 0 -0.126696 0 3.989676 0 0 -0.129336 0 4.011734 0 0 -0.089339 -0.124511 0 3.974146 0
116
+ C C68 1 0.86398237 0.52916005 0.11317563 1 0 -0.062035 0 3.756679 0 0 -0.076071 0 4.006914 0 0 -0.07827 0 4.02797 0 0 -0.088444 -0.074466 0 3.99229 0
117
+ C C69 1 0.13601948 0.47083949 0.88682358 1 0 -0.062051 0 3.756685 0 0 -0.076086 0 4.006925 0 0 -0.078281 0 4.027974 0 0 -0.088433 -0.074475 0 3.992299 0
118
+ C C70 1 0.84461379 0.53797220 0.22733979 1 0 -0.039181 0 3.755726 0 0 -0.053282 0 4.005931 0 0 -0.052984 0 4.025312 0 0 -0.086834 -0.053285 0 3.992721 0
119
+ C C71 1 0.15538289 0.46202625 0.77265975 1 0 -0.039134 0 3.755594 0 0 -0.053259 0 4.005821 0 0 -0.052954 0 4.025206 0 0 -0.086835 -0.053276 0 3.992617 0
120
+ C C72 1 0.86998714 0.42249981 0.33518961 1 0 -0.131889 0 3.716151 0 0 -0.154382 0 3.969399 0 0 -0.158134 0 3.988963 0 0 -0.083939 -0.151991 0 3.956504 0
121
+ C C73 1 0.13000745 0.57750167 0.66480808 1 0 -0.131812 0 3.716037 0 0 -0.154346 0 3.969296 0 0 -0.158098 0 3.988857 0 0 -0.083927 -0.151948 0 3.956389 0
122
+ C C74 1 0.91786919 0.29285325 0.33340817 1 0 0.194647 0 3.812478 0 0 0.196162 0 4.059904 0 0 0.201221 0 4.08084 0 0 0.10784 0.192739 0 4.045821 0
123
+ C C75 1 0.08213004 0.70714830 0.66659053 1 0 0.194643 0 3.812375 0 0 0.196192 0 4.059761 0 0 0.201251 0 4.080697 0 0 0.107837 0.192774 0 4.04567 0
124
+ C C76 1 0.00986999 0.13757317 0.10032868 1 0 0.675312 0 3.877103 0 0 0.62294 0 4.169062 0 0 0.658529 0 4.159475 0 0 0.211552 0.598692 0 4.174935 0
125
+ C C77 1 0.99012832 0.86242837 0.89967015 1 0 0.675357 0 3.87713 0 0 0.622986 0 4.169112 0 0 0.658582 0 4.159511 0 0 0.211559 0.598746 0 4.174978 0
126
+ C C78 1 0.13773764 0.25193113 0.57973816 1 0 0.162649 0 3.690474 0 0 0.128395 0 3.947589 0 0 0.137477 0 3.964613 0 0 0.063149 0.122534 0 3.935995 0
127
+ C C79 1 0.86226384 0.74806944 0.42026396 1 0 0.162788 0 3.690426 0 0 0.128534 0 3.947575 0 0 0.137628 0 3.964587 0 0 0.063153 0.122672 0 3.935979 0
128
+ C C80 1 0.21219688 0.27837146 0.47269277 1 0 -0.113402 0 3.704239 0 0 -0.125974 0 3.95544 0 0 -0.133659 0 3.976567 0 0 -0.078582 -0.121086 0 3.941332 0
129
+ C C81 1 0.78780260 0.72162705 0.52731215 1 0 -0.113512 0 3.704269 0 0 -0.126096 0 3.955466 0 0 -0.133784 0 3.976594 0 0 -0.07861 -0.121203 0 3.941354 0
130
+ C C82 1 0.35030493 0.21300638 0.48306470 1 0 -0.0347 0 3.678914 0 0 -0.060367 0 3.926762 0 0 -0.057426 0 3.945778 0 0 -0.058194 -0.061963 0 3.913756 0
131
+ C C83 1 0.64969507 0.78699314 0.51693641 1 0 -0.034719 0 3.678928 0 0 -0.060381 0 3.926771 0 0 -0.057444 0 3.945796 0 0 -0.058229 -0.061974 0 3.913761 0
132
+ C C84 1 0.41416629 0.12406119 0.59979896 1 0 0.026852 0 3.784451 0 0 0.042937 0 4.015173 0 0 0.040232 0 4.039457 0 0 -0.000268 0.044572 0 3.998778 0
133
+ C C85 1 0.58583410 0.87593732 0.40020253 1 0 0.026818 0 3.784468 0 0 0.042879 0 4.015213 0 0 0.040175 0 4.039496 0 0 -0.000288 0.04451 0 3.998821 0
134
+ C C86 1 0.55722467 0.05887397 0.61773466 1 0 -0.091435 0 3.729522 0 0 -0.113288 0 3.981834 0 0 -0.116436 0 4.004404 0 0 -0.079113 -0.11109 0 3.966601 0
135
+ C C87 1 0.44277811 0.94112559 0.38226360 1 0 -0.09139 0 3.72958 0 0 -0.113219 0 3.981883 0 0 -0.116366 0 4.004452 0 0 -0.079092 -0.111015 0 3.966643 0
136
+ C C88 1 0.61464778 0.97346791 0.73236895 1 0 -0.090108 0 3.717919 0 0 -0.109984 0 3.964566 0 0 -0.113058 0 3.987613 0 0 -0.078758 -0.107973 0 3.949066 0
137
+ C C89 1 0.38535594 0.02653167 0.26763247 1 0 -0.090089 0 3.717931 0 0 -0.109969 0 3.964579 0 0 -0.113039 0 3.987636 0 0 -0.07875 -0.10796 0 3.94908 0
138
+ C C90 1 0.53309822 0.94479729 0.83726498 1 0 0.026235 0 3.799471 0 0 0.043142 0 4.03099 0 0 0.040523 0 4.055508 0 0 0.000383 0.044692 0 4.014511 0
139
+ C C91 1 0.46690402 0.05520124 0.16273379 1 0 0.026215 0 3.799377 0 0 0.04313 0 4.03092 0 0 0.040487 0 4.055473 0 0 0.00036 0.04467 0 4.014451 0
140
+ C C92 1 0.58812564 0.85419839 0.95687606 1 0 -0.044901 0 3.674045 0 0 -0.07266 0 3.926931 0 0 -0.069821 0 3.94358 0 0 -0.059795 -0.074187 0 3.915165 0
141
+ C C93 1 0.41188240 0.14579717 0.04312651 1 0 -0.045032 0 3.674244 0 0 -0.072782 0 3.927142 0 0 -0.069937 0 3.943801 0 0 -0.059843 -0.074305 0 3.915372 0
142
+ C C94 1 0.50367292 0.82767705 0.05368349 1 0 -0.117885 0 3.726227 0 0 -0.132252 0 3.985717 0 0 -0.139218 0 4.006987 0 0 -0.081293 -0.12775 0 3.971428 0
143
+ C C95 1 0.49632856 0.17232352 0.94631863 1 0 -0.117746 0 3.726128 0 0 -0.132114 0 3.985593 0 0 -0.13908 0 4.006863 0 0 -0.081247 -0.127609 0 3.971311 0
144
+ C C96 1 0.36391947 0.89524144 0.03163853 1 0 0.155058 0 3.662176 0 0 0.121845 0 3.921234 0 0 0.130685 0 3.937205 0 0 0.060399 0.116141 0 3.910482 0
145
+ C C97 1 0.63608965 0.10475617 0.96836302 1 0 0.154931 0 3.662076 0 0 0.121784 0 3.921113 0 0 0.130626 0 3.937085 0 0 0.060359 0.116048 0 3.910364 0
146
+ C C98 1 0.33044199 0.10181785 0.70253543 1 0 0.129414 0 3.760325 0 0 0.124964 0 3.992598 0 0 0.129303 0 4.015346 0 0 0.116365 0.122001 0 3.977288 0
147
+ C C99 1 0.66956195 0.89817867 0.29746563 1 0 0.129373 0 3.760251 0 0 0.124944 0 3.992558 0 0 0.129283 0 4.015306 0 0 0.116347 0.121978 0 3.977253 0
148
+ C C100 1 0.39096060 0.00831211 0.82338117 1 0 0.119046 0 3.779046 0 0 0.110719 0 4.019695 0 0 0.114994 0 4.0424 0 0 0.114981 0.10787 0 4.004365 0
149
+ C C101 1 0.60904466 0.99168341 0.17662097 1 0 0.119032 0 3.779007 0 0 0.110671 0 4.019716 0 0 0.114953 0 4.042428 0 0 0.114961 0.107829 0 4.004383 0
150
+ N N102 1 0.44272119 0.59177682 0.59421588 1 0 -0.366746 0 3.053151 0 0 -0.341647 0 3.31833 0 0 -0.351814 0 3.333018 0 0 -0.310397 -0.334655 0 3.308408 0
151
+ N N103 1 0.55727565 0.40822369 0.40578770 1 0 -0.366788 0 3.052957 0 0 -0.341675 0 3.318138 0 0 -0.351842 0 3.332825 0 0 -0.310368 -0.334689 0 3.308216 0
152
+ N N104 1 0.94322234 0.18124087 0.44212125 1 0 -0.376817 0 3.047095 0 0 -0.350439 0 3.314482 0 0 -0.360699 0 3.327432 0 0 -0.311094 -0.343305 0 3.305502 0
153
+ N N105 1 0.05677782 0.81876069 0.55787650 1 0 -0.37686 0 3.046928 0 0 -0.350474 0 3.314353 0 0 -0.360734 0 3.327301 0 0 -0.311121 -0.343338 0 3.305366 0
154
+ N N106 1 0.19493476 0.16600449 0.69041464 1 0 -0.365629 0 3.264291 0 0 -0.295239 0 3.52783 0 0 -0.315718 0 3.546634 0 0 -0.32454 -0.281345 0 3.514706 0
155
+ N N107 1 0.80506897 0.83399510 0.30959007 1 0 -0.365638 0 3.264261 0 0 -0.295262 0 3.527804 0 0 -0.315742 0 3.546607 0 0 -0.324519 -0.281373 0 3.514687 0
156
+ N N108 1 0.31012973 0.98352274 0.92011421 1 0 -0.353484 0 3.258502 0 0 -0.285262 0 3.523753 0 0 -0.305271 0 3.542304 0 0 -0.324352 -0.271759 0 3.510644 0
157
+ N N109 1 0.68987329 0.01647377 0.07988863 1 0 -0.353401 0 3.258401 0 0 -0.285166 0 3.523632 0 0 -0.305176 0 3.542184 0 0 -0.324317 -0.271665 0 3.510541 0
158
+ O O110 1 0.86863275 0.18665695 0.78081529 1 0 -0.635919 0 1.970707 0 0 -0.567726 0 2.206596 0 0 -0.598089 0 2.198141 0 0 -0.326525 -0.546373 0 2.211452 0
159
+ O O111 1 0.13136849 0.81334665 0.21918062 1 0 -0.635843 0 1.970676 0 0 -0.567692 0 2.206624 0 0 -0.598054 0 2.198167 0 0 -0.326535 -0.546335 0 2.211462 0
160
+ O O112 1 0.91306282 0.35504896 0.78476953 1 0 -0.627748 0 1.914852 0 0 -0.575827 0 2.147559 0 0 -0.602937 0 2.139882 0 0 -0.327922 -0.556747 0 2.152044 0
161
+ O O113 1 0.08693418 0.64495358 0.21523151 1 0 -0.627751 0 1.914808 0 0 -0.575828 0 2.147534 0 0 -0.602938 0 2.139859 0 0 -0.327916 -0.556758 0 2.152021 0
162
+ O O114 1 0.93231761 0.10130843 0.06478078 1 0 -0.659051 0 2.023677 0 0 -0.587456 0 2.27875 0 0 -0.618615 0 2.266866 0 0 -0.331068 -0.565494 0 2.285797 0
163
+ O O115 1 0.06768200 0.89869210 0.93521748 1 0 -0.659057 0 2.023688 0 0 -0.587481 0 2.278789 0 0 -0.618644 0 2.266901 0 0 -0.331074 -0.565512 0 2.285814 0
164
+ O O116 1 0.10737741 0.16456057 0.03868223 1 0 -0.617302 0 1.964117 0 0 -0.555894 0 2.204376 0 0 -0.584916 0 2.195117 0 0 -0.307062 -0.535515 0 2.209742 0
165
+ O O117 1 0.89262259 0.83543894 0.96131642 1 0 -0.617353 0 1.964206 0 0 -0.555905 0 2.204423 0 0 -0.584927 0 2.195162 0 0 -0.307054 -0.535529 0 2.209793 0
qmof_database/relaxed_structures/qmof-5bd7e70.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Er2H9C21(NO4)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.31397863
5
+ _cell_length_b 16.22282713
6
+ _cell_length_c 16.22104144
7
+ _cell_angle_alpha 119.99710453
8
+ _cell_angle_beta 89.99969534
9
+ _cell_angle_gamma 90.00112756
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Er2H9C21(NO4)3
12
+ _chemical_formula_sum 'Er4 H18 C42 N6 O24'
13
+ _cell_volume 1666.87204607
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
+ Er Er0 1 0.13297696 0.66670274 0.33334870 1 2.142879 0 1.523603 2.02259 0 2.158562 0
35
+ Er Er1 1 0.63288054 0.33332240 0.66666146 1 2.143064 0 1.523303 2.02219 0 2.159488 0
36
+ Er Er2 1 0.63301397 0.66671594 0.33335356 1 2.14286 0 1.523664 2.022633 0 2.158878 0
37
+ Er Er3 1 0.13276013 0.33331665 0.66665408 1 2.14241 0 1.523499 2.022222 0 2.159156 0
38
+ H H4 1 0.62345884 0.42092622 0.27366850 1 0.083407 0 0.123936 0.094112 0 0.974232 0
39
+ H H5 1 0.12338986 0.57910364 0.72631584 1 0.084857 0 0.123933 0.094159 0 0.974175 0
40
+ H H6 1 0.62345543 0.85277167 0.57911311 1 0.05797 0 0.123984 0.094198 0 0.974073 0
41
+ H H7 1 0.62350711 0.72632805 0.14719859 1 0.101331 0 0.123863 0.093888 0 0.974186 0
42
+ H H8 1 0.12337714 0.27369867 0.85284809 1 0.101007 0 0.123994 0.094012 0 0.974365 0
43
+ H H9 1 0.12332764 0.14716084 0.42086998 1 0.059182 0 0.123918 0.093901 0 0.974194 0
44
+ H H10 1 0.12345432 0.85278672 0.27366706 1 0.101317 0 0.123954 0.094156 0 0.974293 0
45
+ H H11 1 0.12347177 0.72634926 0.57916357 1 0.084183 0 0.12391 0.09399 0 0.974388 0
46
+ H H12 1 0.12350868 0.42091491 0.14725291 1 0.053981 0 0.123895 0.094108 0 0.974336 0
47
+ H H13 1 0.62342069 0.57910493 0.85278832 1 0.05428 0 0.124002 0.094265 0 0.974153 0
48
+ H H14 1 0.62340701 0.27367847 0.42082291 1 0.084734 0 0.124014 0.094069 0 0.974476 0
49
+ H H15 1 0.62332602 0.14714576 0.72632099 1 0.101172 0 0.124008 0.094049 0 0.974193 0
50
+ H H16 1 0.07641848 0.46006228 0.46006442 1 0.168493 0 0.120052 0.130247 0 0.991842 0
51
+ H H17 1 0.57638018 0.53991147 0.53991256 1 0.167809 0 0.120098 0.130309 0 0.992108 0
52
+ H H18 1 0.07638357 0.00002737 0.53995811 1 0.144074 0 0.120118 0.130321 0 0.991965 0
53
+ H H19 1 0.07641031 0.53989543 0.99997620 1 0.145426 0 0.120139 0.13037 0 0.991916 0
54
+ H H20 1 0.57641007 0.46006188 0.99998032 1 0.144953 0 0.120096 0.130295 0 0.992036 0
55
+ H H21 1 0.57639505 0.00002404 0.46007251 1 0.14391 0 0.120075 0.130255 0 0.992007 0
56
+ C C22 1 0.69475867 0.40460724 0.32292445 1 0.580043 0 0.073526 0.115752 0 3.909433 0
57
+ C C23 1 0.19472785 0.59541880 0.67705480 1 0.578455 0 0.073396 0.115546 0 3.910287 0
58
+ C C24 1 0.69475309 0.91835010 0.59542389 1 0.621636 0 0.073357 0.115735 0 3.909934 0
59
+ C C25 1 0.69481918 0.67705340 0.08162010 1 0.574437 0 0.073745 0.116535 0 3.909942 0
60
+ C C26 1 0.19471657 0.32296735 0.91840512 1 0.575453 0 0.073336 0.115916 0 3.909831 0
61
+ C C27 1 0.19468968 0.08159569 0.40456410 1 0.618111 0 0.073454 0.116057 0 3.909992 0
62
+ C C28 1 0.19476000 0.91835963 0.32293600 1 0.578392 0 0.073393 0.115865 0 3.910171 0
63
+ C C29 1 0.19478749 0.67706764 0.59544593 1 0.579306 0 0.073536 0.11611 0 3.910056 0
64
+ C C30 1 0.19479275 0.40460539 0.08167686 1 0.628321 0 0.073696 0.116046 0 3.909676 0
65
+ C C31 1 0.69476624 0.59541275 0.91835714 1 0.627808 0 0.07348 0.115702 0 3.909919 0
66
+ C C32 1 0.69472228 0.32294879 0.40454293 1 0.577588 0 0.07345 0.116153 0 3.909481 0
67
+ C C33 1 0.69468961 0.08159712 0.67705583 1 0.578461 0 0.073443 0.116072 0 3.909545 0
68
+ C C34 1 0.86166445 0.44914068 0.36361083 1 0.018331 0 -0.008036 -0.083555 0 3.95021 0
69
+ C C35 1 0.36161031 0.55086605 0.63638128 1 0.019031 0 -0.008157 -0.083884 0 3.950568 0
70
+ C C36 1 0.86163917 0.91448950 0.55088579 1 0.012053 0 -0.008 -0.083902 0 3.950281 0
71
+ C C37 1 0.86168096 0.63637283 0.08550132 1 0.02466 0 -0.008239 -0.084847 0 3.951265 0
72
+ C C38 1 0.36160064 0.36362630 0.91450455 1 0.023719 0 -0.008189 -0.084002 0 3.950901 0
73
+ C C39 1 0.36158910 0.08550016 0.44911845 1 0.011925 0 -0.008079 -0.083808 0 3.950516 0
74
+ C C40 1 0.36165654 0.91448939 0.36361388 1 0.020089 0 -0.008165 -0.084429 0 3.95053 0
75
+ C C41 1 0.36165364 0.63638760 0.55087912 1 0.017558 0 -0.008101 -0.084261 0 3.950709 0
76
+ C C42 1 0.36168369 0.44913945 0.08552487 1 0.009227 0 -0.008233 -0.084143 0 3.95055 0
77
+ C C43 1 0.86164029 0.55085928 0.91447278 1 0.010286 0 -0.008112 -0.083929 0 3.950808 0
78
+ C C44 1 0.86161155 0.36362024 0.44910201 1 0.017475 0 -0.008158 -0.084305 0 3.95101 0
79
+ C C45 1 0.86156626 0.08549591 0.63639596 1 0.019579 0 -0.008124 -0.083837 0 3.950841 0
80
+ C C46 1 0.94706857 0.42684658 0.42683795 1 -0.10848 0 -0.04094 -0.029029 0 3.848536 0
81
+ C C47 1 0.44705711 0.57313457 0.57313647 1 -0.108868 0 -0.041043 -0.029109 0 3.848433 0
82
+ C C48 1 0.94704630 0.00000750 0.57316194 1 -0.088997 0 -0.040979 -0.029114 0 3.847943 0
83
+ C C49 1 0.94709309 0.57311609 0.99998027 1 -0.091514 0 -0.040938 -0.028814 0 3.848061 0
84
+ C C50 1 0.44709138 0.42684670 0.00000142 1 -0.090425 0 -0.040948 -0.028977 0 3.848447 0
85
+ C C51 1 0.44705250 0.00000958 0.42685854 1 -0.089092 0 -0.040998 -0.029003 0 3.848218 0
86
+ C C52 1 0.94522803 0.52321877 0.34761501 1 1.529383 0 0.220882 0.632558 0 4.152309 0
87
+ C C53 1 0.44512132 0.47677663 0.65237226 1 1.529296 0 0.220824 0.633009 0 4.152447 0
88
+ C C54 1 0.94526930 0.82443507 0.47682255 1 1.540451 0 0.220876 0.633023 0 4.151638 0
89
+ C C55 1 0.94527415 0.65238342 0.17557586 1 1.54638 0 0.220954 0.633366 0 4.151468 0
90
+ C C56 1 0.44510938 0.34761341 0.82440998 1 1.543411 0 0.221019 0.633064 0 4.152096 0
91
+ C C57 1 0.44508962 0.17558432 0.52319867 1 1.542013 0 0.220721 0.632733 0 4.152781 0
92
+ C C58 1 0.44524532 0.82441995 0.34760203 1 1.545969 0 0.221004 0.633547 0 4.15136 0
93
+ C C59 1 0.44523134 0.65241792 0.47681560 1 1.532504 0 0.220982 0.633332 0 4.15168 0
94
+ C C60 1 0.44527539 0.52322527 0.17560325 1 1.541435 0 0.22092 0.632901 0 4.152387 0
95
+ C C61 1 0.94515736 0.47677687 0.82440071 1 1.541912 0 0.220717 0.632353 0 4.152552 0
96
+ C C62 1 0.94513851 0.34759781 0.52317847 1 1.531012 0 0.221036 0.633342 0 4.151611 0
97
+ C C63 1 0.94509309 0.17557021 0.65238925 1 1.543844 0 0.220777 0.632643 0 4.152608 0
98
+ N N64 1 0.61280867 0.34209663 0.34203751 1 -1.174988 0 -0.3262 -0.276551 0 3.266275 0
99
+ N N65 1 0.11282176 0.65792196 0.65793208 1 -1.175422 0 -0.326103 -0.276267 0 3.267436 0
100
+ N N66 1 0.61277312 0.99995968 0.65791519 1 -1.209107 0 -0.325989 -0.276424 0 3.266578 0
101
+ N N67 1 0.61285426 0.65791467 0.99999473 1 -1.209689 0 -0.326074 -0.276246 0 3.267015 0
102
+ N N68 1 0.11282690 0.34209836 0.00005308 1 -1.209286 0 -0.326251 -0.276621 0 3.266358 0
103
+ N N69 1 0.11278847 0.99997280 0.34207704 1 -1.207402 0 -0.326056 -0.276418 0 3.267694 0
104
+ O O70 1 0.86522052 0.55330856 0.29628368 1 -1.201168 0 -0.426576 -0.744569 0 2.350209 0
105
+ O O71 1 0.36513793 0.44669225 0.70369466 1 -1.200852 0 -0.426194 -0.744553 0 2.350539 0
106
+ O O72 1 0.86528800 0.74301428 0.44672411 1 -1.202253 0 -0.426662 -0.744792 0 2.350305 0
107
+ O O73 1 0.86531831 0.70375168 0.25700254 1 -1.216001 0 -0.426802 -0.744922 0 2.349937 0
108
+ O O74 1 0.36514542 0.29626433 0.74299883 1 -1.214932 0 -0.426235 -0.744506 0 2.350285 0
109
+ O O75 1 0.36509916 0.25697171 0.55326290 1 -1.203516 0 -0.426056 -0.74431 0 2.350506 0
110
+ O O76 1 0.36526141 0.74302318 0.29627600 1 -1.215863 0 -0.426416 -0.744792 0 2.350433 0
111
+ O O77 1 0.36523785 0.70375457 0.44674836 1 -1.20371 0 -0.426578 -0.744753 0 2.350493 0
112
+ O O78 1 0.36531226 0.55330040 0.25701816 1 -1.202449 0 -0.426506 -0.744513 0 2.350338 0
113
+ O O79 1 0.86514737 0.44670238 0.74297425 1 -1.203239 0 -0.426517 -0.744514 0 2.349958 0
114
+ O O80 1 0.86513154 0.29624998 0.55324227 1 -1.201362 0 -0.426436 -0.744748 0 2.350046 0
115
+ O O81 1 0.86504372 0.25698018 0.70374048 1 -1.215347 0 -0.426373 -0.744624 0 2.349583 0
116
+ O O82 1 0.09815062 0.55841555 0.38565507 1 -1.165675 0 -0.368016 -0.600758 0 2.265049 0
117
+ O O83 1 0.59803482 0.44156480 0.61430202 1 -1.1655 0 -0.368034 -0.600949 0 2.264934 0
118
+ O O84 1 0.09820392 0.82728558 0.44164946 1 -1.166569 0 -0.367981 -0.600836 0 2.265346 0
119
+ O O85 1 0.09817626 0.61433311 0.17273844 1 -1.167686 0 -0.367988 -0.600981 0 2.26511 0
120
+ O O86 1 0.59803926 0.38567929 0.82725071 1 -1.16603 0 -0.368292 -0.601052 0 2.264713 0
121
+ O O87 1 0.59802117 0.17274385 0.55842006 1 -1.166659 0 -0.368069 -0.600838 0 2.264935 0
122
+ O O88 1 0.59819202 0.82726300 0.38562650 1 -1.167436 0 -0.368344 -0.601277 0 2.264923 0
123
+ O O89 1 0.59818031 0.61441148 0.44163183 1 -1.166589 0 -0.36804 -0.601012 0 2.264762 0
124
+ O O90 1 0.59817926 0.55842513 0.17274387 1 -1.167375 0 -0.36794 -0.600922 0 2.265305 0
125
+ O O91 1 0.09802806 0.44153797 0.82722801 1 -1.167151 0 -0.368047 -0.600493 0 2.265522 0
126
+ O O92 1 0.09804751 0.38563251 0.55839602 1 -1.166262 0 -0.368279 -0.600948 0 2.265074 0
127
+ O O93 1 0.09796334 0.17276523 0.61434929 1 -1.165968 0 -0.368091 -0.600566 0 2.266222 0
qmof_database/relaxed_structures/qmof-63c7101.cif ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH30C18S2(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.56195729
5
+ _cell_length_b 11.82467657
6
+ _cell_length_c 12.75336073
7
+ _cell_angle_alpha 89.99999204
8
+ _cell_angle_beta 103.03526414
9
+ _cell_angle_gamma 90.00000813
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH30C18S2(N2O3)2
12
+ _chemical_formula_sum 'Cd2 H60 C36 S4 N8 O12'
13
+ _cell_volume 1110.99030857
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 0.99999868 0.50000014 0.99999978 1 0 1.019875 0 1.637714 0 0 0.838221 0 2.025433 0 0 0.887096 0 1.988098 0 0 0.782213 0.803892 0 2.050707 0
49
+ Cd Cd1 1 0.99999809 0.00000081 0.49999815 1 0 1.019866 0 1.637697 0 0 0.838233 0 2.02542 0 0 0.887102 0 1.988093 0 0 0.782203 0.803906 0 2.050693 0
50
+ H H2 1 0.71562556 0.65528301 0.96438722 1 0 0.262375 0 0.929101 0 0 0.249893 0 0.989782 0 0 0.255129 0 0.987162 0 0 0.292356 0.246161 0 0.991689 0
51
+ H H3 1 0.71562342 0.84471655 0.46438771 1 0 0.262364 0 0.929094 0 0 0.249914 0 0.989743 0 0 0.255155 0 0.987113 0 0 0.29235 0.246182 0 0.991646 0
52
+ H H4 1 0.28437674 0.34471473 0.03561352 1 0 0.26236 0 0.929107 0 0 0.249881 0 0.989788 0 0 0.255118 0 0.987168 0 0 0.292345 0.246149 0 0.991695 0
53
+ H H5 1 0.28437481 0.15528203 0.53561168 1 0 0.262359 0 0.929116 0 0 0.249912 0 0.989759 0 0 0.255154 0 0.987124 0 0 0.292361 0.246181 0 0.99167 0
54
+ H H6 1 0.75164976 0.43743187 0.12468005 1 0 0.260568 0 0.942793 0 0 0.249412 0 0.999707 0 0 0.255174 0 0.996385 0 0 0.289771 0.245263 0 1.002201 0
55
+ H H7 1 0.75165050 0.06256830 0.62468095 1 0 0.260516 0 0.942798 0 0 0.249358 0 0.999723 0 0 0.255121 0 0.996401 0 0 0.289741 0.245214 0 1.002209 0
56
+ H H8 1 0.24834985 0.56256671 0.87531875 1 0 0.260562 0 0.942724 0 0 0.249404 0 0.999649 0 0 0.255165 0 0.996326 0 0 0.289744 0.245262 0 1.002135 0
57
+ H H9 1 0.24834906 0.93743281 0.37532098 1 0 0.260612 0 0.94277 0 0 0.249509 0 0.999621 0 0 0.255274 0 0.996291 0 0 0.289796 0.245364 0 1.00211 0
58
+ H H10 1 0.53292725 0.26595145 0.48828395 1 0 0.114869 0 0.962092 0 0 0.123494 0 1.023651 0 0 0.127453 0 1.02091 0 0 0.106106 0.120527 0 1.025878 0
59
+ H H11 1 0.53292939 0.23404864 0.98828423 1 0 0.114844 0 0.962146 0 0 0.123469 0 1.023701 0 0 0.127434 0 1.020952 0 0 0.106103 0.120499 0 1.025926 0
60
+ H H12 1 0.46706961 0.73404713 0.51171683 1 0 0.114881 0 0.962119 0 0 0.123495 0 1.023686 0 0 0.127479 0 1.020913 0 0 0.106111 0.120532 0 1.025904 0
61
+ H H13 1 0.46707156 0.76595416 0.01171632 1 0 0.114903 0 0.962131 0 0 0.123519 0 1.023688 0 0 0.127502 0 1.020915 0 0 0.106117 0.120551 0 1.025917 0
62
+ H H14 1 0.50676314 0.37074587 0.31794079 1 0 0.111861 0 0.957079 0 0 0.118584 0 1.026026 0 0 0.122574 0 1.022854 0 0 0.106649 0.115713 0 1.028349 0
63
+ H H15 1 0.50676528 0.12925424 0.81794030 1 0 0.11188 0 0.957101 0 0 0.118617 0 1.026028 0 0 0.122609 0 1.022852 0 0 0.106655 0.115742 0 1.028357 0
64
+ H H16 1 0.49323644 0.62925271 0.68205957 1 0 0.111861 0 0.95711 0 0 0.118579 0 1.026063 0 0 0.122572 0 1.022886 0 0 0.106632 0.115705 0 1.028385 0
65
+ H H17 1 0.49323569 0.87074772 0.18205869 1 0 0.111881 0 0.957112 0 0 0.118612 0 1.026033 0 0 0.122602 0 1.022862 0 0 0.106644 0.115736 0 1.02836 0
66
+ H H18 1 0.44724277 0.73405644 0.31484883 1 0 0.107968 0 0.947873 0 0 0.11786 0 1.01063 0 0 0.121287 0 1.008409 0 0 0.107542 0.11534 0 1.012421 0
67
+ H H19 1 0.44724356 0.76594396 0.81484891 1 0 0.107982 0 0.947862 0 0 0.117872 0 1.010622 0 0 0.121298 0 1.008404 0 0 0.107547 0.115348 0 1.012417 0
68
+ H H20 1 0.55275545 0.26594467 0.68515214 1 0 0.107991 0 0.947874 0 0 0.117869 0 1.010639 0 0 0.121295 0 1.00842 0 0 0.107552 0.115345 0 1.012435 0
69
+ H H21 1 0.55275740 0.23405547 0.18515086 1 0 0.107978 0 0.947864 0 0 0.117868 0 1.010629 0 0 0.121295 0 1.00841 0 0 0.107549 0.115342 0 1.012427 0
70
+ H H22 1 0.77688522 0.66893667 0.80248521 1 0 0.068823 0 0.942346 0 0 0.084651 0 1.009731 0 0 0.084654 0 1.01037 0 0 0.105827 0.08454 0 1.009418 0
71
+ H H23 1 0.77688444 0.83106376 0.30248590 1 0 0.068805 0 0.942356 0 0 0.084628 0 1.009736 0 0 0.084633 0 1.010374 0 0 0.105816 0.084518 0 1.009413 0
72
+ H H24 1 0.22311436 0.33106444 0.19751515 1 0 0.068804 0 0.942362 0 0 0.084624 0 1.00976 0 0 0.084628 0 1.010398 0 0 0.105824 0.084511 0 1.009443 0
73
+ H H25 1 0.22311650 0.16893566 0.69751466 1 0 0.068808 0 0.942361 0 0 0.084639 0 1.009735 0 0 0.084642 0 1.010374 0 0 0.105821 0.084532 0 1.009418 0
74
+ H H26 1 0.84015312 0.80549178 0.85352318 1 0 0.057329 0 0.942772 0 0 0.075895 0 1.005589 0 0 0.075722 0 1.00663 0 0 0.098736 0.075925 0 1.00501 0
75
+ H H27 1 0.84015096 0.69450950 0.35352291 1 0 0.057375 0 0.942797 0 0 0.075913 0 1.005629 0 0 0.075739 0 1.00667 0 0 0.098747 0.075936 0 1.005053 0
76
+ H H28 1 0.15984917 0.19450933 0.14647835 1 0 0.05733 0 0.9428 0 0 0.075892 0 1.005613 0 0 0.075719 0 1.006653 0 0 0.098735 0.075917 0 1.005033 0
77
+ H H29 1 0.15984863 0.30548908 0.64647668 1 0 0.057349 0 0.9428 0 0 0.075889 0 1.005643 0 0 0.075715 0 1.006685 0 0 0.09874 0.075915 0 1.005068 0
78
+ H H30 1 0.83657577 0.26732828 0.07755834 1 0 0.067195 0 0.948076 0 0 0.086734 0 1.008276 0 0 0.086418 0 1.009716 0 0 0.106099 0.086856 0 1.007394 0
79
+ H H31 1 0.83657520 0.23267190 0.57755825 1 0 0.067172 0 0.948087 0 0 0.086741 0 1.008256 0 0 0.086422 0 1.009698 0 0 0.106095 0.086865 0 1.007371 0
80
+ H H32 1 0.16342380 0.73266946 0.92244281 1 0 0.06715 0 0.948139 0 0 0.086699 0 1.00832 0 0 0.08638 0 1.00976 0 0 0.106088 0.086827 0 1.007433 0
81
+ H H33 1 0.16342302 0.76732921 0.42244272 1 0 0.067172 0 0.948118 0 0 0.086727 0 1.008312 0 0 0.086409 0 1.009754 0 0 0.106085 0.086851 0 1.007433 0
82
+ H H34 1 0.90946190 0.26468549 0.21926937 1 0 0.057989 0 0.937786 0 0 0.078252 0 0.999389 0 0 0.07797 0 1.000433 0 0 0.100657 0.078382 0 0.998715 0
83
+ H H35 1 0.90946269 0.23531552 0.71926868 1 0 0.057995 0 0.937761 0 0 0.078239 0 0.999404 0 0 0.077955 0 1.000448 0 0 0.100653 0.078371 0 0.998725 0
84
+ H H36 1 0.09054038 0.73531478 0.78073294 1 0 0.057971 0 0.937775 0 0 0.078223 0 0.99939 0 0 0.07793 0 1.000442 0 0 0.100645 0.078355 0 0.998712 0
85
+ H H37 1 0.09053825 0.76468559 0.28073188 1 0 0.057947 0 0.937831 0 0 0.078236 0 0.999413 0 0 0.077944 0 1.000466 0 0 0.100648 0.078369 0 0.998733 0
86
+ H H38 1 0.90134306 0.44400371 0.31342938 1 0 0.073504 0 0.946746 0 0 0.096183 0 1.009432 0 0 0.09655 0 1.009814 0 0 0.09033 0.095844 0 1.009237 0
87
+ H H39 1 0.90134516 0.05599560 0.81343046 1 0 0.073472 0 0.946765 0 0 0.096163 0 1.009444 0 0 0.096526 0 1.00983 0 0 0.090334 0.095828 0 1.009246 0
88
+ H H40 1 0.09865383 0.55599571 0.68656905 1 0 0.073526 0 0.946765 0 0 0.096207 0 1.009442 0 0 0.096573 0 1.009825 0 0 0.090354 0.095871 0 1.009246 0
89
+ H H41 1 0.09865441 0.94400382 0.18657069 1 0 0.073457 0 0.946749 0 0 0.096138 0 1.009449 0 0 0.0965 0 1.009837 0 0 0.090309 0.0958 0 1.00925 0
90
+ H H42 1 0.91767920 0.57201652 0.24244530 1 0 0.091483 0 0.968716 0 0 0.111079 0 1.035246 0 0 0.11195 0 1.035096 0 0 0.099396 0.110356 0 1.035449 0
91
+ H H43 1 0.91767865 0.92798309 0.74244597 1 0 0.091475 0 0.968712 0 0 0.111073 0 1.035243 0 0 0.111943 0 1.035093 0 0 0.099387 0.110348 0 1.035446 0
92
+ H H44 1 0.08231904 0.42798290 0.75755409 1 0 0.091493 0 0.968716 0 0 0.11109 0 1.035246 0 0 0.111961 0 1.035096 0 0 0.0994 0.110372 0 1.035446 0
93
+ H H45 1 0.08232093 0.07201802 0.25755518 1 0 0.091449 0 0.968748 0 0 0.111048 0 1.035273 0 0 0.111918 0 1.035123 0 0 0.099382 0.110325 0 1.035475 0
94
+ H H46 1 0.10690162 0.47877926 0.27320264 1 0 0.084962 0 0.967007 0 0 0.105115 0 1.031607 0 0 0.104931 0 1.033639 0 0 0.094106 0.105146 0 1.030298 0
95
+ H H47 1 0.10690102 0.02122083 0.77320179 1 0 0.084959 0 0.967004 0 0 0.105115 0 1.031608 0 0 0.104933 0 1.033638 0 0 0.094106 0.105143 0 1.030302 0
96
+ H H48 1 0.89309932 0.52122102 0.72679791 1 0 0.084976 0 0.966992 0 0 0.105123 0 1.031603 0 0 0.104939 0 1.033636 0 0 0.094112 0.105152 0 1.030296 0
97
+ H H49 1 0.89309722 0.97878029 0.22679760 1 0 0.084929 0 0.967022 0 0 0.105079 0 1.031638 0 0 0.104896 0 1.033669 0 0 0.094108 0.105109 0 1.030328 0
98
+ H H50 1 0.14675105 0.15603042 0.96758721 1 0 0.07245 0 0.954012 0 0 0.092068 0 1.02097 0 0 0.092343 0 1.022026 0 0 0.087838 0.091814 0 1.020286 0
99
+ H H51 1 0.14674892 0.34396795 0.46758692 1 0 0.072397 0 0.954008 0 0 0.09201 0 1.020981 0 0 0.092284 0 1.022038 0 0 0.08782 0.091754 0 1.020301 0
100
+ H H52 1 0.85325127 0.84396816 0.03241197 1 0 0.072428 0 0.953984 0 0 0.092045 0 1.020951 0 0 0.092319 0 1.022007 0 0 0.087831 0.091787 0 1.020268 0
101
+ H H53 1 0.85324932 0.65603148 0.53241248 1 0 0.072436 0 0.954023 0 0 0.092053 0 1.02098 0 0 0.092328 0 1.022036 0 0 0.087826 0.091798 0 1.020304 0
102
+ H H54 1 0.13788134 0.26763095 0.87250258 1 0 0.103826 0 0.957794 0 0 0.127152 0 1.016995 0 0 0.127758 0 1.017647 0 0 0.103293 0.126598 0 1.016687 0
103
+ H H55 1 0.13788057 0.23236828 0.37250170 1 0 0.103776 0 0.957806 0 0 0.1271 0 1.017011 0 0 0.127706 0 1.017665 0 0 0.103282 0.126549 0 1.016703 0
104
+ H H56 1 0.86212096 0.73236679 0.12749817 1 0 0.103811 0 0.957767 0 0 0.127139 0 1.016972 0 0 0.127745 0 1.017625 0 0 0.103291 0.126586 0 1.016663 0
105
+ H H57 1 0.86211767 0.76763114 0.62749769 1 0 0.103803 0 0.957774 0 0 0.127131 0 1.016977 0 0 0.127737 0 1.017629 0 0 0.103285 0.126583 0 1.016663 0
106
+ H H58 1 0.94176630 0.23578233 0.92283390 1 0 0.087357 0 0.956607 0 0 0.106394 0 1.023485 0 0 0.107466 0 1.022746 0 0 0.09376 0.105506 0 1.02414 0
107
+ H H59 1 0.94176553 0.26421697 0.42283225 1 0 0.087338 0 0.956639 0 0 0.106374 0 1.023518 0 0 0.107445 0 1.02278 0 0 0.09377 0.105487 0 1.024169 0
108
+ H H60 1 0.05823599 0.76421625 0.07716762 1 0 0.087337 0 0.956613 0 0 0.106379 0 1.023491 0 0 0.107451 0 1.022752 0 0 0.093759 0.105491 0 1.024146 0
109
+ H H61 1 0.05823406 0.73578161 0.57716734 1 0 0.087346 0 0.956605 0 0 0.106382 0 1.023485 0 0 0.107454 0 1.022746 0 0 0.093751 0.105499 0 1.024138 0
110
+ C C62 1 0.52838011 0.34515446 0.53162251 1 0 -0.102636 0 3.706047 0 0 -0.120285 0 3.952686 0 0 -0.121648 0 3.970699 0 0 -0.085066 -0.119328 0 3.940631 0
111
+ C C63 1 0.52838203 0.15484739 0.03162202 1 0 -0.102618 0 3.705978 0 0 -0.120255 0 3.952618 0 0 -0.121625 0 3.970634 0 0 -0.085084 -0.119298 0 3.940555 0
112
+ C C64 1 0.47161812 0.65484412 0.46837767 1 0 -0.102703 0 3.705931 0 0 -0.120355 0 3.952578 0 0 -0.121741 0 3.970591 0 0 -0.085124 -0.119403 0 3.940522 0
113
+ C C65 1 0.47161891 0.84515542 0.96837853 1 0 -0.102749 0 3.705967 0 0 -0.120363 0 3.95262 0 0 -0.121749 0 3.970633 0 0 -0.085121 -0.119409 0 3.940561 0
114
+ C C66 1 0.50670570 0.44787778 0.47240027 1 0 0.05594 0 3.788744 0 0 0.074674 0 4.01047 0 0 0.07416 0 4.034349 0 0 -0.007373 0.074975 0 3.994356 0
115
+ C C67 1 0.50670644 0.05212231 0.97240117 1 0 0.05593 0 3.788745 0 0 0.074669 0 4.010507 0 0 0.074153 0 4.034388 0 0 -0.007355 0.074971 0 3.994385 0
116
+ C C68 1 0.49329526 0.55211995 0.52759950 1 0 0.056058 0 3.788574 0 0 0.074837 0 4.010252 0 0 0.07432 0 4.034138 0 0 -0.007263 0.075147 0 3.994128 0
117
+ C C69 1 0.49329588 0.94788134 0.02759801 1 0 0.056144 0 3.788557 0 0 0.074827 0 4.010357 0 0 0.074311 0 4.034242 0 0 -0.007247 0.075139 0 3.994224 0
118
+ C C70 1 0.49664689 0.44996072 0.35989495 1 0 -0.121003 0 3.731626 0 0 -0.154334 0 3.982625 0 0 -0.1537 0 3.999819 0 0 -0.08663 -0.154676 0 3.971118 0
119
+ C C71 1 0.49664765 0.05004108 0.85989428 1 0 -0.12103 0 3.731591 0 0 -0.154374 0 3.982584 0 0 -0.153736 0 3.99977 0 0 -0.086631 -0.154713 0 3.971077 0
120
+ C C72 1 0.50335135 0.55004040 0.64010444 1 0 -0.121002 0 3.73159 0 0 -0.154344 0 3.98258 0 0 -0.153705 0 3.999766 0 0 -0.086601 -0.154682 0 3.971067 0
121
+ C C73 1 0.50334924 0.94996004 0.14010414 1 0 -0.121081 0 3.731521 0 0 -0.154405 0 3.982538 0 0 -0.153765 0 3.999718 0 0 -0.086621 -0.154741 0 3.971024 0
122
+ C C74 1 0.47366628 0.55137491 0.30489038 1 0 -0.123226 0 3.777404 0 0 -0.097421 0 4.028936 0 0 -0.102678 0 4.049554 0 0 -0.023058 -0.094074 0 4.015232 0
123
+ C C75 1 0.47366711 0.94862549 0.80488889 1 0 -0.123246 0 3.777316 0 0 -0.097432 0 4.028841 0 0 -0.102687 0 4.049457 0 0 -0.023087 -0.094093 0 4.015146 0
124
+ C C76 1 0.52633194 0.44862620 0.69511058 1 0 -0.123278 0 3.777419 0 0 -0.097487 0 4.028977 0 0 -0.102745 0 4.049597 0 0 -0.023101 -0.094149 0 4.015283 0
125
+ C C77 1 0.52633248 0.05137478 0.19511070 1 0 -0.123181 0 3.777268 0 0 -0.097357 0 4.028778 0 0 -0.102611 0 4.049394 0 0 -0.023079 -0.094024 0 4.015085 0
126
+ C C78 1 0.46173168 0.65465976 0.35924755 1 0 -0.069315 0 3.751101 0 0 -0.096998 0 4.009134 0 0 -0.097513 0 4.028414 0 0 -0.086933 -0.096605 0 3.996219 0
127
+ C C79 1 0.46173113 0.84534148 0.85924666 1 0 -0.06931 0 3.751086 0 0 -0.096995 0 4.009098 0 0 -0.097512 0 4.028381 0 0 -0.08692 -0.096593 0 3.996178 0
128
+ C C80 1 0.53826929 0.34534135 0.64075066 1 0 -0.069275 0 3.751136 0 0 -0.096932 0 4.009145 0 0 -0.097445 0 4.028419 0 0 -0.086883 -0.096525 0 3.996219 0
129
+ C C81 1 0.53826710 0.15465879 0.14075274 1 0 -0.069308 0 3.75102 0 0 -0.096998 0 4.009043 0 0 -0.097514 0 4.028319 0 0 -0.086917 -0.096591 0 3.996117 0
130
+ C C82 1 0.87372622 0.71488634 0.86513073 1 0 -0.002562 0 3.656998 0 0 -0.061514 0 3.919615 0 0 -0.058008 0 3.933081 0 0 -0.077693 -0.063787 0 3.910316 0
131
+ C C83 1 0.87372545 0.78511325 0.36512985 1 0 -0.002489 0 3.656954 0 0 -0.061392 0 3.919545 0 0 -0.057886 0 3.933012 0 0 -0.077643 -0.06365 0 3.910222 0
132
+ C C84 1 0.12627472 0.28511393 0.13486982 1 0 -0.002445 0 3.656876 0 0 -0.061371 0 3.919459 0 0 -0.057865 0 3.93293 0 0 -0.077626 -0.063634 0 3.91014 0
133
+ C C85 1 0.12627549 0.21488618 0.63487070 1 0 -0.002475 0 3.656896 0 0 -0.061401 0 3.919498 0 0 -0.057896 0 3.93297 0 0 -0.077659 -0.063674 0 3.910201 0
134
+ C C86 1 0.06795170 0.69414409 0.85414705 1 0 -0.000718 0 3.650994 0 0 -0.059306 0 3.907086 0 0 -0.056121 0 3.921284 0 0 -0.077239 -0.061333 0 3.897244 0
135
+ C C87 1 0.06794957 0.80585542 0.35414677 1 0 -0.000728 0 3.651009 0 0 -0.059375 0 3.90714 0 0 -0.056194 0 3.921344 0 0 -0.077225 -0.061403 0 3.89729 0
136
+ C C88 1 0.93204924 0.30585534 0.14585350 1 0 -0.00083 0 3.650988 0 0 -0.059433 0 3.907102 0 0 -0.056263 0 3.921312 0 0 -0.077261 -0.061456 0 3.897256 0
137
+ C C89 1 0.93205137 0.19414485 0.64585379 1 0 -0.000803 0 3.650961 0 0 -0.059421 0 3.907063 0 0 -0.056246 0 3.92127 0 0 -0.077242 -0.061445 0 3.897216 0
138
+ C C90 1 0.95833384 0.48304326 0.24973236 1 0 -0.134275 0 3.676731 0 0 -0.229471 0 3.927162 0 0 -0.226323 0 3.938019 0 0 -0.154368 -0.231395 0 3.919685 0
139
+ C C91 1 0.95833459 0.01695606 0.74973248 1 0 -0.1342 0 3.676658 0 0 -0.229405 0 3.927068 0 0 -0.226255 0 3.937929 0 0 -0.154344 -0.231326 0 3.91959 0
140
+ C C92 1 0.04166441 0.51695616 0.75026625 1 0 -0.134246 0 3.67671 0 0 -0.229432 0 3.927112 0 0 -0.226284 0 3.937969 0 0 -0.154345 -0.23136 0 3.919641 0
141
+ C C93 1 0.04166498 0.98304421 0.25026867 1 0 -0.134112 0 3.676695 0 0 -0.229324 0 3.927153 0 0 -0.226174 0 3.938016 0 0 -0.154319 -0.231248 0 3.919674 0
142
+ C C94 1 0.09048700 0.24062132 0.94351578 1 0 -0.144567 0 3.690244 0 0 -0.242786 0 3.948521 0 0 -0.240014 0 3.959441 0 0 -0.155805 -0.244444 0 3.941014 0
143
+ C C95 1 0.09048488 0.25937874 0.44351394 1 0 -0.144375 0 3.690075 0 0 -0.242592 0 3.948356 0 0 -0.23982 0 3.959279 0 0 -0.155777 -0.24425 0 3.940845 0
144
+ C C96 1 0.90951394 0.75937726 0.05648477 1 0 -0.144498 0 3.690147 0 0 -0.242721 0 3.948411 0 0 -0.239949 0 3.95933 0 0 -0.155796 -0.244378 0 3.940897 0
145
+ C C97 1 0.90951335 0.74061984 0.55648546 1 0 -0.14447 0 3.690121 0 0 -0.242704 0 3.948417 0 0 -0.239931 0 3.959337 0 0 -0.155759 -0.244364 0 3.940895 0
146
+ S S98 1 0.45700907 0.55669346 0.16296690 1 0 1.294213 0 5.658118 0 0 1.191785 0 6.186248 0 0 1.2403 0 6.161005 0 0 0.505256 1.158334 0 6.202595 0
147
+ S S99 1 0.45701262 0.94330104 0.66296578 1 0 1.294212 0 5.65806 0 0 1.19175 0 6.186215 0 0 1.240269 0 6.16097 0 0 0.505227 1.158296 0 6.202569 0
148
+ S S100 1 0.54299187 0.44330512 0.83703366 1 0 1.294269 0 5.658046 0 0 1.191816 0 6.186201 0 0 1.240325 0 6.16096 0 0 0.505293 1.158354 0 6.202563 0
149
+ S S101 1 0.54298697 0.05670007 0.33703381 1 0 1.294116 0 5.658248 0 0 1.191655 0 6.186406 0 0 1.240176 0 6.161163 0 0 0.505202 1.158203 0 6.202757 0
150
+ N N102 1 0.84911118 0.67615547 0.97054196 1 0 -0.384381 0 3.259726 0 0 -0.299581 0 3.509681 0 0 -0.319181 0 3.524002 0 0 -0.495418 -0.285934 0 3.499455 0
151
+ N N103 1 0.84911040 0.82384326 0.47054186 1 0 -0.384471 0 3.259617 0 0 -0.299707 0 3.509566 0 0 -0.319305 0 3.523882 0 0 -0.495459 -0.286065 0 3.499338 0
152
+ N N104 1 0.15088977 0.32384396 0.02945860 1 0 -0.384408 0 3.259646 0 0 -0.299616 0 3.509607 0 0 -0.319217 0 3.523928 0 0 -0.495449 -0.285977 0 3.499386 0
153
+ N N105 1 0.15088919 0.17615532 0.52945773 1 0 -0.38449 0 3.259553 0 0 -0.299734 0 3.509526 0 0 -0.31933 0 3.523846 0 0 -0.495467 -0.28609 0 3.499311 0
154
+ N N106 1 0.10960431 0.57242406 0.85484733 1 0 -0.38672 0 3.245203 0 0 -0.301179 0 3.493367 0 0 -0.32102 0 3.506975 0 0 -0.497115 -0.287352 0 3.48359 0
155
+ N N107 1 0.10960491 0.92757630 0.35484740 1 0 -0.386748 0 3.245247 0 0 -0.301246 0 3.493389 0 0 -0.321084 0 3.506993 0 0 -0.497146 -0.287414 0 3.483605 0
156
+ N N108 1 0.89039529 0.42757621 0.14515226 1 0 -0.386662 0 3.245274 0 0 -0.301112 0 3.493437 0 0 -0.320951 0 3.507046 0 0 -0.497104 -0.287277 0 3.483652 0
157
+ N N109 1 0.89039605 0.07242397 0.64515237 1 0 -0.386621 0 3.245151 0 0 -0.301083 0 3.49335 0 0 -0.32092 0 3.50695 0 0 -0.497092 -0.287253 0 3.483563 0
158
+ O O110 1 0.49466095 0.44131779 0.13006083 1 0 -0.664794 0 1.96291 0 0 -0.609142 0 2.208187 0 0 -0.628768 0 2.193654 0 0 -0.337277 -0.595405 0 2.217878 0
159
+ O O111 1 0.49466310 0.05868150 0.63005800 1 0 -0.664836 0 1.962667 0 0 -0.609176 0 2.20793 0 0 -0.628817 0 2.193407 0 0 -0.337299 -0.595447 0 2.217634 0
160
+ O O112 1 0.50533727 0.55868248 0.86994014 1 0 -0.664816 0 1.962863 0 0 -0.609176 0 2.208163 0 0 -0.628793 0 2.193627 0 0 -0.337297 -0.595437 0 2.217862 0
161
+ O O113 1 0.50533785 0.94131877 0.36994177 1 0 -0.664824 0 1.962773 0 0 -0.60918 0 2.208055 0 0 -0.628826 0 2.193538 0 0 -0.337295 -0.595447 0 2.217754 0
162
+ O O114 1 0.59096020 0.64064249 0.14725854 1 0 -0.656397 0 1.935355 0 0 -0.605781 0 2.187107 0 0 -0.627108 0 2.174659 0 0 -0.339587 -0.590623 0 2.195103 0
163
+ O O115 1 0.59095693 0.85935964 0.64725806 1 0 -0.656345 0 1.935791 0 0 -0.605678 0 2.187513 0 0 -0.627004 0 2.175059 0 0 -0.339542 -0.590519 0 2.195507 0
164
+ O O116 1 0.40904075 0.35935947 0.85274123 1 0 -0.656415 0 1.935425 0 0 -0.605763 0 2.187169 0 0 -0.627086 0 2.174719 0 0 -0.339583 -0.590597 0 2.195163 0
165
+ O O117 1 0.40904266 0.14064317 0.35274153 1 0 -0.656292 0 1.935799 0 0 -0.605653 0 2.187566 0 0 -0.626976 0 2.175112 0 0 -0.339499 -0.59049 0 2.195555 0
166
+ O O118 1 0.26828881 0.59357565 0.11669933 1 0 -0.692101 0 1.968129 0 0 -0.630598 0 2.239371 0 0 -0.653353 0 2.223118 0 0 -0.355319 -0.61435 0 2.249803 0
167
+ O O119 1 0.26828690 0.90642307 0.61669902 1 0 -0.692142 0 1.968017 0 0 -0.630632 0 2.239253 0 0 -0.653387 0 2.223 0 0 -0.355325 -0.614382 0 2.249686 0
168
+ O O120 1 0.73171214 0.40642378 0.88330045 1 0 -0.692122 0 1.968067 0 0 -0.630595 0 2.239287 0 0 -0.653361 0 2.223062 0 0 -0.355326 -0.614339 0 2.249712 0
169
+ O O121 1 0.73171269 0.09357805 0.38330056 1 0 -0.692102 0 1.968016 0 0 -0.630594 0 2.239258 0 0 -0.653351 0 2.22301 0 0 -0.355319 -0.61434 0 2.249683 0
qmof_database/relaxed_structures/qmof-694a583.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NdPH7C3O10
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.90511731
5
+ _cell_length_b 10.19206021
6
+ _cell_length_c 13.38582918
7
+ _cell_angle_alpha 89.99970877
8
+ _cell_angle_beta 89.99977543
9
+ _cell_angle_gamma 100.50784837
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NdPH7C3O10
12
+ _chemical_formula_sum 'Nd4 P4 H28 C12 O40'
13
+ _cell_volume 926.26107380
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
+ Nd Nd0 1 0.15855019 0.27930031 0.89765083 1 0 2.322827 0 1.595564 0 0 2.210845 0 1.951084 0 0 2.248048 0 1.912157 0 0 1.484345 2.123427 0 2.091956 0
49
+ Nd Nd1 1 0.84145393 0.22069980 0.39765206 1 0 2.322805 0 1.595488 0 0 2.210823 0 1.950992 0 0 2.248026 0 1.912062 0 0 1.48438 2.123415 0 2.091863 0
50
+ Nd Nd2 1 0.84145276 0.72069859 0.10234702 1 0 2.322822 0 1.595553 0 0 2.210829 0 1.951079 0 0 2.248032 0 1.912151 0 0 1.484369 2.123402 0 2.092002 0
51
+ Nd Nd3 1 0.15854349 0.77930006 0.60235027 1 0 2.322874 0 1.595528 0 0 2.210894 0 1.951042 0 0 2.248097 0 1.912114 0 0 1.484354 2.12349 0 2.091882 0
52
+ P P4 1 0.77983735 0.07374735 0.05314554 1 0 1.525747 0 4.755074 0 0 1.363093 0 5.272303 0 0 1.413933 0 5.230193 0 0 0.383097 1.327192 0 5.296677 0
53
+ P P5 1 0.22016293 0.42625048 0.55314213 1 0 1.525744 0 4.755078 0 0 1.36304 0 5.272326 0 0 1.4139 0 5.230197 0 0 0.383068 1.327125 0 5.296734 0
54
+ P P6 1 0.22017115 0.92625058 0.94685828 1 0 1.525737 0 4.755094 0 0 1.363061 0 5.272309 0 0 1.413914 0 5.230187 0 0 0.383063 1.327156 0 5.296695 0
55
+ P P7 1 0.77983252 0.57374738 0.44685423 1 0 1.525866 0 4.755067 0 0 1.363188 0 5.272299 0 0 1.414053 0 5.230166 0 0 0.383141 1.327268 0 5.296695 0
56
+ H H8 1 0.54322165 0.19761757 0.05455675 1 0 0.440049 0 0.852924 0 0 0.405952 0 0.924654 0 0 0.418572 0 0.906345 0 0 0.318422 0.397079 0 0.937569 0
57
+ H H9 1 0.45678638 0.30238227 0.55455331 1 0 0.439932 0 0.853037 0 0 0.40587 0 0.924754 0 0 0.418483 0 0.906454 0 0 0.318412 0.397003 0 0.937658 0
58
+ H H10 1 0.45678949 0.80237937 0.94544110 1 0 0.44005 0 0.852893 0 0 0.405885 0 0.924745 0 0 0.418508 0 0.906434 0 0 0.318396 0.397011 0 0.937662 0
59
+ H H11 1 0.54321709 0.69761862 0.44544454 1 0 0.439952 0 0.853008 0 0 0.405892 0 0.924723 0 0 0.418514 0 0.906416 0 0 0.318427 0.397016 0 0.937641 0
60
+ H H12 1 0.90307578 0.98853438 0.25557715 1 0 0.402756 0 0.879248 0 0 0.376951 0 0.950533 0 0 0.388094 0 0.937967 0 0 0.317641 0.369223 0 0.958214 0
61
+ H H13 1 0.09692089 0.51145907 0.75557707 1 0 0.402778 0 0.87924 0 0 0.376901 0 0.95062 0 0 0.38804 0 0.938062 0 0 0.317647 0.369171 0 0.958304 0
62
+ H H14 1 0.09692086 0.01146249 0.74442444 1 0 0.40281 0 0.879197 0 0 0.376988 0 0.950496 0 0 0.388128 0 0.937933 0 0 0.317663 0.369259 0 0.958177 0
63
+ H H15 1 0.90307523 0.48853580 0.24442153 1 0 0.402795 0 0.879152 0 0 0.376937 0 0.950517 0 0 0.388079 0 0.937951 0 0 0.317634 0.369213 0 0.958187 0
64
+ H H16 1 0.79079061 0.34641959 0.94946005 1 0 0.421746 0 0.860222 0 0 0.392974 0 0.935492 0 0 0.402133 0 0.924873 0 0 0.31359 0.386744 0 0.941499 0
65
+ H H17 1 0.20920215 0.15356610 0.44947258 1 0 0.421766 0 0.859956 0 0 0.392969 0 0.935287 0 0 0.402126 0 0.924669 0 0 0.313576 0.386747 0 0.941287 0
66
+ H H18 1 0.20921038 0.65357730 0.05053556 1 0 0.421839 0 0.859982 0 0 0.392993 0 0.935347 0 0 0.402152 0 0.924728 0 0 0.313591 0.386768 0 0.94135 0
67
+ H H19 1 0.79079320 0.84642578 0.55053498 1 0 0.421838 0 0.860017 0 0 0.393005 0 0.935395 0 0 0.402164 0 0.924773 0 0 0.31358 0.386778 0 0.941398 0
68
+ H H20 1 0.87550075 0.48740288 0.89960996 1 0 0.433534 0 0.868864 0 0 0.401097 0 0.935155 0 0 0.412548 0 0.918484 0 0 0.301231 0.392987 0 0.946731 0
69
+ H H21 1 0.12449149 0.01259615 0.39960751 1 0 0.433517 0 0.868897 0 0 0.401111 0 0.935159 0 0 0.412563 0 0.918487 0 0 0.301233 0.393001 0 0.946737 0
70
+ H H22 1 0.12449299 0.51259397 0.10038864 1 0 0.433527 0 0.868882 0 0 0.401107 0 0.935161 0 0 0.412561 0 0.918488 0 0 0.301225 0.392996 0 0.946738 0
71
+ H H23 1 0.87550473 0.98740470 0.60039183 1 0 0.433478 0 0.86896 0 0 0.401034 0 0.935267 0 0 0.412486 0 0.918596 0 0 0.301198 0.392921 0 0.946849 0
72
+ H H24 1 0.60217603 0.32645529 0.81615737 1 0 0.442988 0 0.838363 0 0 0.419578 0 0.887581 0 0 0.429168 0 0.873487 0 0 0.307385 0.412228 0 0.898296 0
73
+ H H25 1 0.39782554 0.17354944 0.31616719 1 0 0.443037 0 0.838305 0 0 0.419625 0 0.887523 0 0 0.429219 0 0.873422 0 0 0.307389 0.412279 0 0.898237 0
74
+ H H26 1 0.39782164 0.67354558 0.18383749 1 0 0.443011 0 0.838325 0 0 0.419585 0 0.887572 0 0 0.429178 0 0.873471 0 0 0.307366 0.412238 0 0.898284 0
75
+ H H27 1 0.60217068 0.82645141 0.68383813 1 0 0.443033 0 0.838303 0 0 0.419616 0 0.887532 0 0 0.429209 0 0.873433 0 0 0.307388 0.412269 0 0.898242 0
76
+ H H28 1 0.46027120 0.34130131 0.72450086 1 0 0.442205 0 0.845469 0 0 0.413394 0 0.903868 0 0 0.423421 0 0.889022 0 0 0.305906 0.406065 0 0.914607 0
77
+ H H29 1 0.53972730 0.15870013 0.22450820 1 0 0.442267 0 0.845401 0 0 0.413459 0 0.903793 0 0 0.423484 0 0.888951 0 0 0.305924 0.406133 0 0.914532 0
78
+ H H30 1 0.53972724 0.65870254 0.27549474 1 0 0.442196 0 0.845517 0 0 0.413395 0 0.903898 0 0 0.42342 0 0.889055 0 0 0.305915 0.406066 0 0.914639 0
79
+ H H31 1 0.46026986 0.84129873 0.77549712 1 0 0.442252 0 0.845403 0 0 0.413445 0 0.903794 0 0 0.423471 0 0.88895 0 0 0.305933 0.406111 0 0.914541 0
80
+ H H32 1 0.09522338 0.09593009 0.13624529 1 0 0.135794 0 0.904971 0 0 0.141878 0 0.960882 0 0 0.145738 0 0.958284 0 0 0.141509 0.13911 0 0.962635 0
81
+ H H33 1 0.90477663 0.40406907 0.63624725 1 0 0.135841 0 0.90496 0 0 0.1419 0 0.960876 0 0 0.145777 0 0.958269 0 0 0.141496 0.13913 0 0.96262 0
82
+ H H34 1 0.90478283 0.90407580 0.86375779 1 0 0.135842 0 0.904981 0 0 0.141908 0 0.9609 0 0 0.145779 0 0.958296 0 0 0.141498 0.139137 0 0.962648 0
83
+ H H35 1 0.09521933 0.59593078 0.36375284 1 0 0.135822 0 0.904928 0 0 0.141866 0 0.96085 0 0 0.14576 0 0.958223 0 0 0.141492 0.139101 0 0.962595 0
84
+ C C36 1 0.95881759 0.13349178 0.15372100 1 0 -0.226883 0 3.694156 0 0 -0.234493 0 3.960051 0 0 -0.240481 0 3.9622 0 0 -6.5e-05 -0.22963 0 3.955064 0
85
+ C C37 1 0.04118490 0.36650626 0.65372043 1 0 -0.227067 0 3.694239 0 0 -0.234572 0 3.960048 0 0 -0.240606 0 3.962208 0 0 -4.3e-05 -0.229703 0 3.95505 0
86
+ C C38 1 0.04118298 0.86650910 0.84628058 1 0 -0.227072 0 3.694168 0 0 -0.234607 0 3.960022 0 0 -0.240626 0 3.962184 0 0 -4.2e-05 -0.229741 0 3.955029 0
87
+ C C39 1 0.95881226 0.63349260 0.34627891 1 0 -0.227112 0 3.694402 0 0 -0.234576 0 3.960178 0 0 -0.240631 0 3.962353 0 0 -3.6e-05 -0.229714 0 3.955188 0
88
+ C C40 1 0.00444013 0.28448592 0.15886522 1 0 0.731098 0 3.807907 0 0 0.676243 0 4.11416 0 0 0.711832 0 4.102022 0 0 0.241892 0.651742 0 4.118632 0
89
+ C C41 1 0.99555309 0.21551004 0.65886322 1 0 0.73126 0 3.808244 0 0 0.676349 0 4.114563 0 0 0.711955 0 4.102408 0 0 0.241995 0.651852 0 4.119034 0
90
+ C C42 1 0.99555532 0.71551194 0.84113861 1 0 0.731216 0 3.807976 0 0 0.676259 0 4.11437 0 0 0.71186 0 4.102218 0 0 0.241878 0.651765 0 4.118835 0
91
+ C C43 1 0.00443920 0.78448681 0.34113239 1 0 0.731283 0 3.807879 0 0 0.67636 0 4.114247 0 0 0.711969 0 4.102091 0 0 0.241955 0.651862 0 4.118723 0
92
+ C C44 1 0.45305075 0.55506049 0.97467921 1 0 0.557988 0 3.924085 0 0 0.513068 0 4.224045 0 0 0.543268 0 4.213554 0 0 0.224868 0.492821 0 4.22557 0
93
+ C C45 1 0.54696539 0.94494728 0.47468095 1 0 0.558056 0 3.924851 0 0 0.51319 0 4.224728 0 0 0.543391 0 4.214234 0 0 0.224919 0.492944 0 4.226263 0
94
+ C C46 1 0.54695981 0.44494542 0.02531714 1 0 0.557996 0 3.92444 0 0 0.513134 0 4.224313 0 0 0.543333 0 4.21382 0 0 0.224938 0.492892 0 4.225839 0
95
+ C C47 1 0.45305610 0.05506167 0.52531690 1 0 0.557921 0 3.924356 0 0 0.513016 0 4.224313 0 0 0.543217 0 4.21382 0 0 0.224837 0.492765 0 4.225845 0
96
+ O O48 1 0.58475184 0.12099892 0.09223251 1 0 -0.732644 0 2.020006 0 0 -0.650239 0 2.23349 0 0 -0.672346 0 2.206155 0 0 -0.365533 -0.6359 0 2.254027 0
97
+ O O49 1 0.41525133 0.37900559 0.59222663 1 0 -0.732608 0 2.020107 0 0 -0.65014 0 2.2335 0 0 -0.672249 0 2.206186 0 0 -0.365524 -0.635814 0 2.254053 0
98
+ O O50 1 0.41525847 0.87900599 0.90776982 1 0 -0.732689 0 2.020051 0 0 -0.650169 0 2.233536 0 0 -0.672282 0 2.206202 0 0 -0.365501 -0.635843 0 2.254105 0
99
+ O O51 1 0.58475027 0.62099928 0.40776973 1 0 -0.732542 0 2.020019 0 0 -0.650153 0 2.233485 0 0 -0.672267 0 2.206144 0 0 -0.36556 -0.63581 0 2.254045 0
100
+ O O52 1 0.84958277 0.14082186 0.95534646 1 0 -0.93166 0 1.966862 0 0 -0.865729 0 2.233128 0 0 -0.889813 0 2.212784 0 0 -0.440126 -0.84107 0 2.248333 0
101
+ O O53 1 0.15041945 0.35918376 0.45534637 1 0 -0.931499 0 1.966958 0 0 -0.865601 0 2.233276 0 0 -0.889687 0 2.21293 0 0 -0.440084 -0.840938 0 2.248488 0
102
+ O O54 1 0.15042770 0.85917806 0.04465364 1 0 -0.93155 0 1.966972 0 0 -0.865617 0 2.233208 0 0 -0.889708 0 2.212877 0 0 -0.440104 -0.840963 0 2.248435 0
103
+ O O55 1 0.84957925 0.64082109 0.54465298 1 0 -0.931684 0 1.966877 0 0 -0.865711 0 2.233077 0 0 -0.889807 0 2.212738 0 0 -0.440128 -0.84105 0 2.248288 0
104
+ O O56 1 0.74859355 0.92333887 0.05801403 1 0 -0.920171 0 1.980094 0 0 -0.857075 0 2.263692 0 0 -0.88096 0 2.241696 0 0 -0.467521 -0.831154 0 2.280671 0
105
+ O O57 1 0.25140705 0.57666414 0.55801562 1 0 -0.920225 0 1.979971 0 0 -0.857125 0 2.263582 0 0 -0.881012 0 2.241579 0 0 -0.467533 -0.831205 0 2.280559 0
106
+ O O58 1 0.25141598 0.07666305 0.94198756 1 0 -0.920193 0 1.980062 0 0 -0.857107 0 2.26367 0 0 -0.880994 0 2.24167 0 0 -0.467514 -0.831188 0 2.280648 0
107
+ O O59 1 0.74858875 0.42334070 0.44198746 1 0 -0.920229 0 1.980114 0 0 -0.85715 0 2.263743 0 0 -0.881036 0 2.241732 0 0 -0.467551 -0.831226 0 2.280722 0
108
+ O O60 1 0.87209888 0.08015005 0.24482500 1 0 -0.5997 0 2.287753 0 0 -0.552139 0 2.526915 0 0 -0.568059 0 2.516911 0 0 -0.43588 -0.534249 0 2.532925 0
109
+ O O61 1 0.12790352 0.41985025 0.74482405 1 0 -0.599677 0 2.287686 0 0 -0.552131 0 2.527007 0 0 -0.568045 0 2.517032 0 0 -0.435921 -0.534249 0 2.533017 0
110
+ O O62 1 0.12790024 0.91985081 0.75517583 1 0 -0.599729 0 2.287737 0 0 -0.552198 0 2.526974 0 0 -0.568109 0 2.51698 0 0 -0.43594 -0.534317 0 2.532988 0
111
+ O O63 1 0.87209679 0.58014962 0.25517530 1 0 -0.59972 0 2.287838 0 0 -0.552138 0 2.526996 0 0 -0.568046 0 2.51702 0 0 -0.435895 -0.534249 0 2.532999 0
112
+ O O64 1 0.07984408 0.34806468 0.08241626 1 0 -0.703279 0 2.056855 0 0 -0.654241 0 2.298319 0 0 -0.679292 0 2.287383 0 0 -0.333107 -0.630909 0 2.307008 0
113
+ O O65 1 0.92016172 0.15193294 0.58242288 1 0 -0.703235 0 2.057382 0 0 -0.654197 0 2.298878 0 0 -0.679242 0 2.287921 0 0 -0.33314 -0.630875 0 2.307569 0
114
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116
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117
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118
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119
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122
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130
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131
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qmof_database/relaxed_structures/qmof-70fc04c.cif ADDED
@@ -0,0 +1,146 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_DyH19C24S(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
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+ _cell_length_a 8.79913799
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+ _cell_length_b 8.96575621
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10
+ _symmetry_Int_Tables_number 1
11
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12
+ _chemical_formula_sum 'Dy2 H38 C48 S2 N8 O16'
13
+ _cell_volume 1120.76385528
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
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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
+ Dy Dy0 1 0.05709080 0.05937517 0.15648703 1 0 1.528931 1.978151 0 2.216369 0
34
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35
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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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59
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62
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63
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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
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74
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75
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76
+ C C43 1 0.90090095 0.38701704 0.69283840 1 0 -0.086659 -0.134245 0 3.956378 0
77
+ C C44 1 0.00518221 0.61705833 0.38210571 1 0 -0.081723 -0.097247 0 4.004192 0
78
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79
+ C C46 1 0.93265175 0.74425225 0.40391866 1 0 -0.001114 -0.019462 0 4.043358 0
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
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86
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87
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88
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91
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94
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qmof_database/relaxed_structures/qmof-734b468.cif ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH8C12SN2O2F3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.29188527
5
+ _cell_length_b 9.29188433
6
+ _cell_length_c 17.42506716
7
+ _cell_angle_alpha 82.85452977
8
+ _cell_angle_beta 82.85455567
9
+ _cell_angle_gamma 63.84193931
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH8C12SN2O2F3
12
+ _chemical_formula_sum 'Ag4 H32 C48 S4 N8 O8 F12'
13
+ _cell_volume 1335.79991137
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_charge
33
+ _atom_site_hse06_10hf_bader_spin_density
34
+ _atom_site_hse06_10hf_ddec_charge
35
+ _atom_site_hse06_10hf_ddec_spin_density
36
+ _atom_site_hse06_10hf_ddec_sum_bond_order
37
+ _atom_site_hse06_10hf_magmom
38
+ _atom_site_hse06_bader_spin_density
39
+ _atom_site_hse06_ddec_charge
40
+ _atom_site_hse06_ddec_spin_density
41
+ _atom_site_hse06_ddec_sum_bond_order
42
+ _atom_site_hse06_magmom
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Ag Ag0 1 0.59229580 0.33226315 0.58226759 1 0 0.53229 0 1.450037 0 0.625551 0 0.39173 0 1.89244 0 0 0.419845 0 1.848149 0 0 0.468237 0.373058 0 1.922804 0
50
+ Ag Ag1 1 0.33226166 0.59229539 0.08226829 1 0 0.532305 0 1.450028 0 0.625543 0 0.391735 0 1.89244 0 0 0.419851 0 1.848147 0 0 0.46825 0.373068 0 1.922805 0
51
+ Ag Ag2 1 0.40770362 0.66773864 0.41773244 1 0 0.532314 0 1.450012 0 0.625543 0 0.391756 0 1.892403 0 0 0.419867 0 1.848114 0 0 0.468242 0.373086 0 1.922768 0
52
+ Ag Ag3 1 0.66773719 0.40770519 0.91773185 1 0 0.532289 0 1.450026 0 0.625554 0 0.391723 0 1.892425 0 0 0.419836 0 1.848134 0 0 0.468241 0.373052 0 1.922787 0
53
+ H H4 1 0.35387085 0.90146000 0.61373748 1 0 0.119801 0 0.957201 0 0.133072 0 0.128302 0 1.020108 0 0 0.131358 0 1.019079 0 0 0.10494 0.126112 0 1.020879 0
54
+ H H5 1 0.90146075 0.35386698 0.11373663 1 0 0.119835 0 0.957181 0 0.13307 0 0.128328 0 1.020095 0 0 0.131383 0 1.019066 0 0 0.104942 0.126126 0 1.020879 0
55
+ H H6 1 0.64613068 0.09853936 0.38626428 1 0 0.119851 0 0.957185 0 0.133085 0 0.128336 0 1.020101 0 0 0.131391 0 1.019072 0 0 0.104952 0.126135 0 1.020883 0
56
+ H H7 1 0.09853966 0.64612999 0.88626421 1 0 0.119844 0 0.957169 0 0.133075 0 0.128334 0 1.020081 0 0 0.131389 0 1.019052 0 0 0.104951 0.126134 0 1.020862 0
57
+ H H8 1 0.14024970 0.05327508 0.51978025 1 0 0.11411 0 0.936559 0 0.159686 0 0.124077 0 0.997819 0 0 0.12723 0 0.994822 0 0 0.112188 0.121683 0 1.000097 0
58
+ H H9 1 0.05327636 0.14024717 0.01977978 1 0 0.114192 0 0.936478 0 0.159663 0 0.124117 0 0.997776 0 0 0.127289 0 0.994755 0 0 0.112209 0.121724 0 1.000051 0
59
+ H H10 1 0.85975292 0.94672430 0.48022029 1 0 0.114192 0 0.936483 0 0.159662 0 0.124117 0 0.997791 0 0 0.127289 0 0.994769 0 0 0.112204 0.121726 0 1.000066 0
60
+ H H11 1 0.94672621 0.85974980 0.98022092 1 0 0.114149 0 0.936504 0 0.159778 0 0.124113 0 0.997769 0 0 0.127271 0 0.994764 0 0 0.112212 0.121719 0 1.000043 0
61
+ H H12 1 0.10834927 0.32480502 0.46268763 1 0 0.115881 0 0.955476 0 0.138529 0 0.124039 0 1.015669 0 0 0.127418 0 1.014428 0 0 0.105282 0.121579 0 1.016747 0
62
+ H H13 1 0.32480700 0.10834744 0.96268761 1 0 0.115879 0 0.955503 0 0.138506 0 0.124039 0 1.0157 0 0 0.127418 0 1.014459 0 0 0.1053 0.12158 0 1.016777 0
63
+ H H14 1 0.89165170 0.67519314 0.53731367 1 0 0.115943 0 0.955394 0 0.13864 0 0.124058 0 1.015642 0 0 0.127438 0 1.014401 0 0 0.105312 0.121604 0 1.016715 0
64
+ H H15 1 0.67519454 0.89165193 0.03731358 1 0 0.115953 0 0.955377 0 0.138499 0 0.124059 0 1.015639 0 0 0.127439 0 1.014398 0 0 0.105308 0.121602 0 1.016716 0
65
+ H H16 1 0.29723436 0.43062644 0.49575123 1 0 0.082568 0 0.954688 0 0.111558 0 0.089183 0 1.024797 0 0 0.09191 0 1.021965 0 0 0.112954 0.087051 0 1.02701 0
66
+ H H17 1 0.43062646 0.29723355 0.99575126 1 0 0.082584 0 0.954678 0 0.111566 0 0.089207 0 1.024771 0 0 0.091933 0 1.021939 0 0 0.112977 0.087076 0 1.026984 0
67
+ H H18 1 0.70276609 0.56937293 0.50424946 1 0 0.082586 0 0.954719 0 0.11156 0 0.089229 0 1.024795 0 0 0.091957 0 1.021951 0 0 0.113003 0.0871 0 1.027008 0
68
+ H H19 1 0.56937240 0.70276703 0.00424888 1 0 0.08267 0 0.954752 0 0.11155 0 0.089327 0 1.024794 0 0 0.092052 0 1.021954 0 0 0.113058 0.087195 0 1.027007 0
69
+ H H20 1 0.38717180 0.44040924 0.81947380 1 0 0.089167 0 0.944982 0 0.142312 0 0.095139 0 1.014165 0 0 0.097941 0 1.011025 0 0 0.110751 0.093029 0 1.016534 0
70
+ H H21 1 0.44041051 0.38717263 0.31947314 1 0 0.08917 0 0.944976 0 0.142387 0 0.09513 0 1.014174 0 0 0.097932 0 1.011035 0 0 0.110746 0.09302 0 1.016542 0
71
+ H H22 1 0.61282969 0.55958772 0.18052697 1 0 0.089125 0 0.945034 0 0.142354 0 0.095101 0 1.014208 0 0 0.097903 0 1.01107 0 0 0.110726 0.092996 0 1.016577 0
72
+ H H23 1 0.55958782 0.61282916 0.68052696 1 0 0.089196 0 0.944985 0 0.142352 0 0.095174 0 1.014147 0 0 0.097976 0 1.011009 0 0 0.110754 0.093065 0 1.016518 0
73
+ H H24 1 0.35543953 0.29430973 0.71736113 1 0 0.111055 0 0.964726 0 0.124902 0 0.117783 0 1.030869 0 0 0.121132 0 1.029465 0 0 0.100918 0.115383 0 1.032083 0
74
+ H H25 1 0.29430926 0.35543691 0.21736193 1 0 0.111047 0 0.964683 0 0.124889 0 0.117773 0 1.030849 0 0 0.121132 0 1.029416 0 0 0.100904 0.115374 0 1.032064 0
75
+ H H26 1 0.64456253 0.70568844 0.28263953 1 0 0.111058 0 0.964676 0 0.124879 0 0.117791 0 1.030831 0 0 0.121146 0 1.029409 0 0 0.100922 0.11539 0 1.032046 0
76
+ H H27 1 0.70568846 0.64456126 0.78263958 1 0 0.111066 0 0.964717 0 0.124882 0 0.117805 0 1.030849 0 0 0.121154 0 1.029445 0 0 0.100924 0.115404 0 1.032064 0
77
+ H H28 1 0.81954185 0.90763918 0.76896660 1 0 0.114487 0 0.949588 0 0.088456 0 0.123049 0 1.011315 0 0 0.126765 0 1.009582 0 0 0.100942 0.120588 0 1.012386 0
78
+ H H29 1 0.90764124 0.81954187 0.26896479 1 0 0.114463 0 0.949608 0 0.088478 0 0.123027 0 1.011328 0 0 0.126742 0 1.009598 0 0 0.100937 0.120567 0 1.012399 0
79
+ H H30 1 0.18045965 0.09235780 0.23103302 1 0 0.114486 0 0.949623 0 0.088446 0 0.123051 0 1.011346 0 0 0.126763 0 1.009613 0 0 0.100944 0.120591 0 1.012417 0
80
+ H H31 1 0.09235819 0.18045992 0.73103293 1 0 0.114479 0 0.949627 0 0.088441 0 0.123042 0 1.011353 0 0 0.126755 0 1.009619 0 0 0.100939 0.120581 0 1.012425 0
81
+ H H32 1 0.82633795 0.06871927 0.87089755 1 0 0.086521 0 0.945135 0 0.124231 0 0.095529 0 1.010187 0 0 0.098181 0 1.006766 0 0 0.114522 0.093639 0 1.01256 0
82
+ H H33 1 0.06872164 0.82634125 0.37089426 1 0 0.086512 0 0.945143 0 0.124196 0 0.095496 0 1.01022 0 0 0.098149 0 1.0068 0 0 0.114531 0.093626 0 1.012576 0
83
+ H H34 1 0.17366298 0.93127650 0.12910277 1 0 0.086515 0 0.945083 0 0.124215 0 0.095519 0 1.010137 0 0 0.098171 0 1.006719 0 0 0.114526 0.093647 0 1.012494 0
84
+ H H35 1 0.93127676 0.17366295 0.62910281 1 0 0.086513 0 0.945122 0 0.124206 0 0.095519 0 1.010173 0 0 0.098171 0 1.006753 0 0 0.114524 0.093643 0 1.01253 0
85
+ C C36 1 0.43500138 0.08813433 0.60285899 1 0 0.176507 0 3.780981 0 0.382333 0 0.180285 0 4.036809 0 0 0.188036 0 4.059216 0 0 0.112979 0.174965 0 4.021592 0
86
+ C C37 1 0.08813391 0.43499846 0.10285920 1 0 0.176538 0 3.781038 0 0.381896 0 0.180326 0 4.036843 0 0 0.188073 0 4.059253 0 0 0.112995 0.175001 0 4.02163 0
87
+ C C38 1 0.56500072 0.91186625 0.39714209 1 0 0.176513 0 3.781002 0 0.381759 0 0.180223 0 4.036926 0 0 0.187969 0 4.059336 0 0 0.112951 0.174901 0 4.021708 0
88
+ C C39 1 0.91186547 0.56500092 0.89714098 1 0 0.176484 0 3.78106 0 0.381886 0 0.180251 0 4.036899 0 0 0.187997 0 4.059307 0 0 0.112982 0.174934 0 4.021678 0
89
+ C C40 1 0.33636700 0.01932301 0.58651742 1 0 -0.146082 0 3.69773 0 -0.038168 0 -0.164562 0 3.943803 0 0 -0.171968 0 3.965914 0 0 -0.085574 -0.159655 0 3.928997 0
90
+ C C41 1 0.01932277 0.33636461 0.08651702 1 0 -0.146206 0 3.697745 0 -0.037744 0 -0.164689 0 3.94381 0 0 -0.172094 0 3.965926 0 0 -0.085613 -0.159774 0 3.929013 0
91
+ C C42 1 0.66363293 0.98067756 0.41348379 1 0 -0.146204 0 3.697756 0 -0.037731 0 -0.164646 0 3.943841 0 0 -0.172053 0 3.965959 0 0 -0.085587 -0.159731 0 3.929039 0
92
+ C C43 1 0.98067712 0.66363356 0.91348321 1 0 -0.146205 0 3.697763 0 -0.037748 0 -0.164673 0 3.943862 0 0 -0.172078 0 3.965974 0 0 -0.085615 -0.159759 0 3.929059 0
93
+ C C44 1 0.21856366 0.10337633 0.53461668 1 0 0.011481 0 3.692229 0 0.003508 0 -0.008662 0 3.945891 0 0 -0.004855 0 3.96341 0 0 -0.061757 -0.011082 0 3.934157 0
94
+ C C45 1 0.10337755 0.21856091 0.03461622 1 0 0.011403 0 3.692269 0 0.003466 0 -0.008688 0 3.94591 0 0 -0.004895 0 3.963421 0 0 -0.061793 -0.011107 0 3.934171 0
95
+ C C46 1 0.78143731 0.89662184 0.46538463 1 0 0.011447 0 3.692253 0 0.003489 0 -0.008654 0 3.945893 0 0 -0.004861 0 3.963407 0 0 -0.061764 -0.011073 0 3.934157 0
96
+ C C47 1 0.89662342 0.78143726 0.96538451 1 0 0.011477 0 3.692191 0 0.003375 0 -0.008651 0 3.945843 0 0 -0.004848 0 3.963359 0 0 -0.061778 -0.011071 0 3.934105 0
97
+ C C48 1 0.20080136 0.25492849 0.50240588 1 0 -0.113144 0 3.713979 0 -0.07782 0 -0.127214 0 3.963628 0 0 -0.133565 0 3.984535 0 0 -0.081927 -0.123155 0 3.949743 0
98
+ C C49 1 0.25492693 0.20079967 0.00240613 1 0 -0.113103 0 3.713941 0 -0.077813 0 -0.127186 0 3.963581 0 0 -0.133538 0 3.984495 0 0 -0.081916 -0.123125 0 3.949694 0
99
+ C C50 1 0.79919913 0.74507329 0.49759522 1 0 -0.113195 0 3.713911 0 -0.07756 0 -0.127246 0 3.963582 0 0 -0.1336 0 3.984497 0 0 -0.081942 -0.123188 0 3.949696 0
100
+ C C51 1 0.74507353 0.79919971 0.99759456 1 0 -0.113114 0 3.713773 0 -0.077831 0 -0.127159 0 3.963463 0 0 -0.133512 0 3.984373 0 0 -0.081877 -0.1231 0 3.949579 0
101
+ C C52 1 0.30432398 0.31461544 0.52124850 1 0 0.135182 0 3.673529 0 0.478026 0 0.108194 0 3.915297 0 0 0.114336 0 3.934597 0 0 0.045741 0.104174 0 3.902408 0
102
+ C C53 1 0.31461555 0.30432341 0.02124914 1 0 0.135183 0 3.673327 0 0.478042 0 0.108194 0 3.915103 0 0 0.114331 0 3.93441 0 0 0.045745 0.104177 0 3.902214 0
103
+ C C54 1 0.69567595 0.68538513 0.47875214 1 0 0.13515 0 3.673443 0 0.477619 0 0.108155 0 3.915187 0 0 0.114296 0 3.934492 0 0 0.045686 0.104138 0 3.902297 0
104
+ C C55 1 0.68538439 0.69567717 0.97875150 1 0 0.135007 0 3.673503 0 0.478063 0 0.108006 0 3.915256 0 0 0.114147 0 3.934568 0 0 0.045621 0.103986 0 3.902367 0
105
+ C C56 1 0.47927744 0.32125737 0.80654046 1 0 0.133791 0 3.695368 0 0.464867 0 0.101903 0 3.947683 0 0 0.109943 0 3.965943 0 0 0.040338 0.096599 0 3.935419 0
106
+ C C57 1 0.32125875 0.47927713 0.30653926 1 0 0.133874 0 3.695435 0 0.464299 0 0.102006 0 3.947723 0 0 0.110043 0 3.965991 0 0 0.040392 0.096705 0 3.935457 0
107
+ C C58 1 0.52072514 0.67873960 0.19346024 1 0 0.133881 0 3.695434 0 0.464699 0 0.102 0 3.947731 0 0 0.110039 0 3.965998 0 0 0.040377 0.096696 0 3.935471 0
108
+ C C59 1 0.67873902 0.52072346 0.69346037 1 0 0.133849 0 3.695453 0 0.464238 0 0.101974 0 3.947758 0 0 0.110015 0 3.966021 0 0 0.040375 0.096665 0 3.935496 0
109
+ C C60 1 0.46291839 0.23929649 0.74910296 1 0 -0.186627 0 3.769668 0 0.026176 0 -0.209085 0 4.034159 0 0 -0.216551 0 4.052238 0 0 -0.101913 -0.204388 0 4.022394 0
110
+ C C61 1 0.23929579 0.46291812 0.24910360 1 0 -0.186709 0 3.769707 0 0.026176 0 -0.209148 0 4.034226 0 0 -0.216633 0 4.052293 0 0 -0.101931 -0.204455 0 4.022465 0
111
+ C C62 1 0.53708259 0.76070168 0.25089720 1 0 -0.186708 0 3.76965 0 0.026244 0 -0.209174 0 4.034164 0 0 -0.216647 0 4.052239 0 0 -0.10193 -0.204476 0 4.022402 0
112
+ C C63 1 0.76070089 0.53708246 0.75089782 1 0 -0.186779 0 3.769703 0 0.026246 0 -0.209246 0 4.034189 0 0 -0.216712 0 4.052268 0 0 -0.101963 -0.204547 0 4.022428 0
113
+ C C64 1 0.58751155 0.08847422 0.73308319 1 0 0.08385 0 3.812701 0 -0.240489 0 0.0984 0 4.074458 0 0 0.106228 0 4.092298 0 0 0.003187 0.093032 0 4.062558 0
114
+ C C65 1 0.08847418 0.58750998 0.23308270 1 0 0.08393 0 3.812493 0 -0.240509 0 0.098374 0 4.074398 0 0 0.106267 0 4.09215 0 0 0.003184 0.093007 0 4.062498 0
115
+ C C66 1 0.41248891 0.91152516 0.26691692 1 0 0.083917 0 3.812603 0 -0.240488 0 0.098433 0 4.074414 0 0 0.106287 0 4.092219 0 0 0.003206 0.093072 0 4.062508 0
116
+ C C67 1 0.91152463 0.41248820 0.76691702 1 0 0.083921 0 3.812608 0 -0.240483 0 0.09848 0 4.074371 0 0 0.106304 0 4.092216 0 0 0.003214 0.093112 0 4.062473 0
117
+ C C68 1 0.71956432 0.02425463 0.77869003 1 0 -0.164411 0 3.717394 0 0.04597 0 -0.18267 0 3.967129 0 0 -0.191214 0 3.987603 0 0 -0.096834 -0.176999 0 3.953178 0
118
+ C C69 1 0.02425684 0.71956336 0.27868876 1 0 -0.16437 0 3.717366 0 0.046265 0 -0.182589 0 3.967095 0 0 -0.191153 0 3.987552 0 0 -0.09682 -0.176922 0 3.953153 0
119
+ C C70 1 0.28043718 0.97574234 0.22131017 1 0 -0.164407 0 3.717433 0 0.046379 0 -0.18266 0 3.967166 0 0 -0.191206 0 3.987628 0 0 -0.096824 -0.176994 0 3.953221 0
120
+ C C71 1 0.97574310 0.28043723 0.72131016 1 0 -0.164384 0 3.717428 0 0.046375 0 -0.182653 0 3.967155 0 0 -0.19119 0 3.987626 0 0 -0.096814 -0.176987 0 3.953212 0
121
+ C C72 1 0.72494002 0.11413469 0.83511487 1 0 0.13221 0 3.711206 0 0.490632 0 0.100809 0 3.958913 0 0 0.109109 0 3.977724 0 0 0.039631 0.095412 0 3.946049 0
122
+ C C73 1 0.11413778 0.72494064 0.33511230 1 0 0.13224 0 3.711312 0 0.490243 0 0.100866 0 3.959022 0 0 0.109166 0 3.977836 0 0 0.039655 0.095455 0 3.946155 0
123
+ C C74 1 0.27506360 0.88585987 0.16488649 1 0 0.132219 0 3.711276 0 0.490359 0 0.100834 0 3.958995 0 0 0.109136 0 3.977807 0 0 0.039634 0.095427 0 3.946126 0
124
+ C C75 1 0.88586113 0.27506235 0.66488595 1 0 0.132238 0 3.711184 0 0.490184 0 0.100853 0 3.958901 0 0 0.109156 0 3.977712 0 0 0.039644 0.095444 0 3.946031 0
125
+ C C76 1 0.77120974 0.29917042 0.42704339 1 0 0.470884 0 4.086053 0 1.709408 0 0.423954 0 4.382343 0 0 0.453147 0 4.377814 0 0 0.173266 0.404435 0 4.384414 0
126
+ C C77 1 0.29917127 0.77120670 0.92704229 1 0 0.470808 0 4.086269 0 1.709462 0 0.423837 0 4.382621 0 0 0.453029 0 4.37809 0 0 0.173217 0.404318 0 4.384685 0
127
+ C C78 1 0.22879344 0.70083016 0.57295705 1 0 0.470853 0 4.086264 0 1.70995 0 0.423915 0 4.382552 0 0 0.45311 0 4.378023 0 0 0.173274 0.404401 0 4.384613 0
128
+ C C79 1 0.70083024 0.22879029 0.07295619 1 0 0.470863 0 4.086129 0 1.709903 0 0.423888 0 4.382475 0 0 0.45309 0 4.377931 0 0 0.173254 0.404364 0 4.384549 0
129
+ C C80 1 0.86911766 0.29081659 0.34690004 1 0 0.669574 0 3.625264 0 1.695231 0 0.600685 0 3.967128 0 0 0.628595 0 3.938702 0 0 0.28938 0.581023 0 3.986848 0
130
+ C C81 1 0.29081757 0.86911954 0.84689975 1 0 0.669504 0 3.625399 0 1.695404 0 0.600634 0 3.967242 0 0 0.62855 0 3.938803 0 0 0.289362 0.58097 0 3.986962 0
131
+ C C82 1 0.13087960 0.70918520 0.65309897 1 0 0.669515 0 3.625434 0 1.6951 0 0.600656 0 3.967252 0 0 0.628565 0 3.93883 0 0 0.289409 0.580987 0 3.986985 0
132
+ C C83 1 0.70918238 0.13088105 0.15309802 1 0 0.669478 0 3.625483 0 1.694879 0 0.60064 0 3.967295 0 0 0.628542 0 3.938887 0 0 0.289384 0.580983 0 3.987007 0
133
+ S S84 1 0.59587381 0.96817490 0.66119014 1 0 0.007285 0 2.45632 0 0.165599 0 -0.001964 0 2.787698 0 0 -0.007907 0 2.789139 0 0 0.05484 0.002138 0 2.787386 0
134
+ S S85 1 0.96817540 0.59586891 0.16119050 1 0 0.007238 0 2.456281 0 0.165617 0 -0.001969 0 2.787678 0 0 -0.007936 0 2.7891 0 0 0.054825 0.002146 0 2.787361 0
135
+ S S86 1 0.40412825 0.03182328 0.33880995 1 0 0.007253 0 2.456278 0 0.165628 0 -0.001953 0 2.787684 0 0 -0.007907 0 2.789119 0 0 0.054826 0.002158 0 2.787365 0
136
+ S S87 1 0.03182341 0.40412926 0.83880980 1 0 0.007284 0 2.456311 0 0.165637 0 -0.001958 0 2.787683 0 0 -0.007899 0 2.789128 0 0 0.054824 0.002146 0 2.787366 0
137
+ N N88 1 0.42147080 0.23243215 0.56986013 1 0 -0.333836 0 3.326535 0 -1.214894 0 -0.252615 0 3.592726 0 0 -0.271421 0 3.609915 0 0 -0.340053 -0.239918 0 3.581 0
138
+ N N89 1 0.23243094 0.42146965 0.06986030 1 0 -0.333841 0 3.326552 0 -1.214877 0 -0.25262 0 3.592745 0 0 -0.271421 0 3.609929 0 0 -0.340069 -0.239923 0 3.581021 0
139
+ N N90 1 0.57853022 0.76756842 0.43014044 1 0 -0.333807 0 3.326525 0 -1.214749 0 -0.252563 0 3.592739 0 0 -0.271362 0 3.609921 0 0 -0.340036 -0.239866 0 3.581014 0
140
+ N N91 1 0.76756791 0.57853093 0.93013984 1 0 -0.333814 0 3.326612 0 -1.214874 0 -0.252593 0 3.592824 0 0 -0.271391 0 3.610005 0 0 -0.340089 -0.239895 0 3.581096 0
141
+ N N92 1 0.60880353 0.26214068 0.84832283 1 0 -0.306564 0 3.316904 0 -1.243085 0 -0.220695 0 3.590028 0 0 -0.240035 0 3.606522 0 0 -0.350543 -0.207668 0 3.578687 0
142
+ N N93 1 0.26214168 0.60880521 0.34832151 1 0 -0.306648 0 3.317052 0 -1.242787 0 -0.220796 0 3.590179 0 0 -0.240136 0 3.606676 0 0 -0.350576 -0.207771 0 3.578843 0
143
+ N N94 1 0.39119744 0.73785749 0.15167790 1 0 -0.306595 0 3.317066 0 -1.243112 0 -0.220742 0 3.590207 0 0 -0.240088 0 3.606707 0 0 -0.350559 -0.207716 0 3.578875 0
144
+ N N95 1 0.73785614 0.39119777 0.65167797 1 0 -0.306608 0 3.317009 0 -1.242835 0 -0.220761 0 3.590157 0 0 -0.240108 0 3.606657 0 0 -0.350583 -0.207731 0 3.578817 0
145
+ O O96 1 0.62014194 0.36148944 0.42580125 1 0 -0.595484 0 2.062371 0 -1.170782 0 -0.55142 0 2.329765 0 0 -0.575043 0 2.317559 0 0 -0.333047 -0.534755 0 2.337555 0
146
+ O O97 1 0.36149101 0.62014226 0.92579934 1 0 -0.595412 0 2.062421 0 -1.170804 0 -0.551349 0 2.329862 0 0 -0.574973 0 2.317657 0 0 -0.333004 -0.534684 0 2.337646 0
147
+ O O98 1 0.37985960 0.63850994 0.57419937 1 0 -0.595456 0 2.062448 0 -1.171006 0 -0.551394 0 2.329852 0 0 -0.575017 0 2.317646 0 0 -0.333045 -0.534731 0 2.33764 0
148
+ O O99 1 0.63850951 0.37985954 0.07419774 1 0 -0.595473 0 2.062334 0 -1.170983 0 -0.551396 0 2.329759 0 0 -0.575022 0 2.317545 0 0 -0.333047 -0.534732 0 2.337553 0
149
+ O O100 1 0.85631226 0.23900228 0.48358484 1 0 -0.566343 0 1.984767 0 -1.194466 0 -0.531685 0 2.225928 0 0 -0.554939 0 2.217563 0 0 -0.322751 -0.514948 0 2.230594 0
150
+ O O101 1 0.23899924 0.85630827 0.98358519 1 0 -0.566303 0 1.984859 0 -1.194403 0 -0.531622 0 2.226039 0 0 -0.554878 0 2.217674 0 0 -0.322719 -0.514887 0 2.230698 0
151
+ O O102 1 0.14369050 0.76100431 0.51641466 1 0 -0.566318 0 1.98487 0 -1.19444 0 -0.531647 0 2.226022 0 0 -0.554907 0 2.217665 0 0 -0.322729 -0.514912 0 2.230685 0
152
+ O O103 1 0.76100066 0.14368990 0.01641446 1 0 -0.566309 0 1.98483 0 -1.19445 0 -0.531629 0 2.225999 0 0 -0.554887 0 2.217635 0 0 -0.322726 -0.514892 0 2.230662 0
153
+ F F104 1 0.77755958 0.37620911 0.28730060 1 0 -0.252442 0 1.210746 0 -0.645649 0 -0.215625 0 1.388626 0 0 -0.224603 0 1.371904 0 0 -0.102945 -0.208712 0 1.399985 0
154
+ F F105 1 0.37620887 0.77756567 0.78730014 1 0 -0.252396 0 1.210785 0 -0.645829 0 -0.215592 0 1.388663 0 0 -0.224571 0 1.371939 0 0 -0.102956 -0.208679 0 1.40002 0
155
+ F F106 1 0.22243546 0.62379027 0.71269871 1 0 -0.252371 0 1.210816 0 -0.645636 0 -0.215577 0 1.388695 0 0 -0.224551 0 1.371975 0 0 -0.102946 -0.208663 0 1.400054 0
156
+ F F107 1 0.62378843 0.22243853 0.21269814 1 0 -0.252407 0 1.210765 0 -0.645421 0 -0.215603 0 1.388638 0 0 -0.224579 0 1.37192 0 0 -0.102953 -0.208692 0 1.399993 0
157
+ F F108 1 0.94959543 0.13432082 0.32758679 1 0 -0.262237 0 1.163074 0 -0.639831 0 -0.217988 0 1.324507 0 0 -0.230811 0 1.312447 0 0 -0.105346 -0.210973 0 1.335525 0
158
+ F F109 1 0.13431939 0.94959760 0.82758604 1 0 -0.262269 0 1.163061 0 -0.639843 0 -0.218008 0 1.324478 0 0 -0.230829 0 1.312413 0 0 -0.105372 -0.210994 0 1.335494 0
159
+ F F110 1 0.05040564 0.86568216 0.67241305 1 0 -0.262231 0 1.163039 0 -0.639956 0 -0.217995 0 1.324464 0 0 -0.230828 0 1.312419 0 0 -0.105351 -0.210978 0 1.335485 0
160
+ F F111 1 0.86568008 0.05040659 0.17241268 1 0 -0.262214 0 1.163062 0 -0.639923 0 -0.217971 0 1.324473 0 0 -0.230802 0 1.31243 0 0 -0.105331 -0.210958 0 1.335489 0
161
+ F F112 1 0.98271698 0.34700327 0.34768748 1 0 -0.259483 0 1.179333 0 -0.644731 0 -0.218883 0 1.344333 0 0 -0.228267 0 1.329776 0 0 -0.107418 -0.211665 0 1.354266 0
162
+ F F113 1 0.34700051 0.98271837 0.84768918 1 0 -0.259441 0 1.179406 0 -0.644759 0 -0.218849 0 1.344411 0 0 -0.228235 0 1.32985 0 0 -0.107392 -0.211632 0 1.354342 0
163
+ F F114 1 0.01727985 0.65300454 0.65231003 1 0 -0.259525 0 1.179387 0 -0.644711 0 -0.21892 0 1.344376 0 0 -0.2283 0 1.329817 0 0 -0.107472 -0.2117 0 1.354312 0
164
+ F F115 1 0.65300159 0.01728221 0.15231075 1 0 -0.259451 0 1.179448 0 -0.644739 0 -0.218872 0 1.344455 0 0 -0.228252 0 1.329901 0 0 -0.10744 -0.211656 0 1.354387 0
qmof_database/relaxed_structures/qmof-7eaea73.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H10C14N3O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.04130988
5
+ _cell_length_b 8.54051091
6
+ _cell_length_c 12.21855904
7
+ _cell_angle_alpha 101.46479154
8
+ _cell_angle_beta 94.91279583
9
+ _cell_angle_gamma 95.28495868
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H10C14N3O7
12
+ _chemical_formula_sum 'Zn4 H20 C28 N6 O14'
13
+ _cell_volume 814.23470164
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 0.81750645 0.91578353 0.89654365 1 0 1.000543 0 1.889922 0 0 0.808464 0 2.375397 0 0 0.853737 0 2.32228 0 0 0.721034 0.77692 0 2.411916 0
49
+ Zn Zn1 1 0.18247900 0.08420451 0.10346950 1 0 1.000701 0 1.889744 0 0 0.808617 0 2.375265 0 0 0.853893 0 2.322139 0 0 0.721101 0.777069 0 2.411781 0
50
+ Zn Zn2 1 0.36419260 0.50817527 0.78216121 1 0 1.084953 0 1.78 0 0 0.904898 0 2.252803 0 0 0.952485 0 2.194968 0 0 0.695932 0.871533 0 2.29269 0
51
+ Zn Zn3 1 0.63578988 0.49182023 0.21783799 1 0 1.085022 0 1.779882 0 0 0.904931 0 2.252723 0 0 0.952516 0 2.194887 0 0 0.695953 0.871574 0 2.292596 0
52
+ H H4 1 0.57404255 0.72170131 0.48620895 1 0 0.093018 0 0.983938 0 0 0.101163 0 1.050583 0 0 0.104469 0 1.048501 0 0 0.1011 0.098716 0 1.05225 0
53
+ H H5 1 0.42598659 0.27832202 0.51379932 1 0 0.093143 0 0.984119 0 0 0.101365 0 1.050658 0 0 0.104673 0 1.04857 0 0 0.101235 0.098909 0 1.052324 0
54
+ H H6 1 0.82550047 0.31878642 0.83739603 1 0 0.115235 0 0.94381 0 0 0.12392 0 1.004989 0 0 0.12773 0 1.002638 0 0 0.109676 0.121068 0 1.0069 0
55
+ H H7 1 0.17447514 0.68119808 0.16260916 1 0 0.115316 0 0.943828 0 0 0.123964 0 1.004976 0 0 0.12775 0 1.002657 0 0 0.10972 0.121143 0 1.006862 0
56
+ H H8 1 0.18256476 0.99873749 0.67470177 1 0 0.096035 0 0.950515 0 0 0.105039 0 1.011979 0 0 0.108416 0 1.010383 0 0 0.097899 0.102605 0 1.013222 0
57
+ H H9 1 0.81743142 0.00126069 0.32528758 1 0 0.095982 0 0.950576 0 0 0.104989 0 1.012028 0 0 0.108364 0 1.010437 0 0 0.097903 0.102548 0 1.013277 0
58
+ H H10 1 0.58094643 0.17718419 0.00687209 1 0 0.113403 0 0.925356 0 0 0.125773 0 0.979985 0 0 0.128151 0 0.97706 0 0 0.145671 0.123893 0 0.982239 0
59
+ H H11 1 0.41904532 0.82281616 0.99312865 1 0 0.113163 0 0.925495 0 0 0.125533 0 0.980131 0 0 0.127908 0 0.977209 0 0 0.145527 0.12366 0 0.982385 0
60
+ H H12 1 0.98117303 0.34119410 0.26086130 1 0 0.122881 0 0.920206 0 0 0.131216 0 0.979941 0 0 0.133733 0 0.977017 0 0 0.148385 0.129251 0 0.982162 0
61
+ H H13 1 0.01881221 0.65880733 0.73914392 1 0 0.122926 0 0.92007 0 0 0.13125 0 0.979838 0 0 0.13377 0 0.976909 0 0 0.148383 0.129284 0 0.982064 0
62
+ H H14 1 0.55872595 0.63289400 0.64819429 1 0 0.43456 0 0.872743 0 0 0.400529 0 0.94044 0 0 0.412176 0 0.923856 0 0 0.290566 0.392334 0 0.952083 0
63
+ H H15 1 0.44127833 0.36710993 0.35181220 1 0 0.434515 0 0.872808 0 0 0.400463 0 0.940541 0 0 0.412112 0 0.923955 0 0 0.290518 0.392262 0 0.952194 0
64
+ H H16 1 0.36932427 0.56342223 0.58859828 1 0 0.435648 0 0.808862 0 0 0.416172 0 0.864087 0 0 0.424507 0 0.854951 0 0 0.325207 0.410248 0 0.870592 0
65
+ H H17 1 0.63068385 0.43659139 0.41140667 1 0 0.435612 0 0.80886 0 0 0.41614 0 0.864087 0 0 0.424473 0 0.85495 0 0 0.325178 0.410216 0 0.870603 0
66
+ H H18 1 0.10312579 0.24692079 0.90574863 1 0 0.106038 0 0.946488 0 0 0.113988 0 1.010396 0 0 0.11804 0 1.007172 0 0 0.105522 0.111024 0 1.012893 0
67
+ H H19 1 0.89684450 0.75306362 0.09426016 1 0 0.10608 0 0.946443 0 0 0.113999 0 1.010413 0 0 0.118052 0 1.007184 0 0 0.105463 0.111032 0 1.012905 0
68
+ H H20 1 0.42355092 0.79643494 0.32199948 1 0 0.107743 0 0.942953 0 0 0.117104 0 1.004408 0 0 0.120816 0 1.001621 0 0 0.107243 0.114415 0 1.006515 0
69
+ H H21 1 0.57647350 0.20359077 0.67800869 1 0 0.107554 0 0.943025 0 0 0.117035 0 1.004359 0 0 0.120732 0 1.001593 0 0 0.107264 0.114343 0 1.006467 0
70
+ H H22 1 0.06449402 0.73741764 0.54264726 1 0 0.106076 0 0.94606 0 0 0.114687 0 1.009054 0 0 0.118668 0 1.005864 0 0 0.102583 0.111796 0 1.011433 0
71
+ H H23 1 0.93551157 0.26257955 0.45733298 1 0 0.106135 0 0.946063 0 0 0.114667 0 1.009119 0 0 0.118644 0 1.005937 0 0 0.102592 0.11178 0 1.011487 0
72
+ C C24 1 0.58439671 0.95771018 0.59296672 1 0 -0.067698 0 3.761254 0 0 -0.042769 0 3.990099 0 0 -0.050787 0 4.014442 0 0 -0.014807 -0.037425 0 3.973575 0
73
+ C C25 1 0.41564758 0.04233256 0.40703916 1 0 -0.067655 0 3.761238 0 0 -0.042568 0 3.989856 0 0 -0.050586 0 4.014204 0 0 -0.014832 -0.037222 0 3.973329 0
74
+ C C26 1 0.53977078 0.84320518 0.49275912 1 0 -0.076376 0 3.742159 0 0 -0.101428 0 3.993429 0 0 -0.103224 0 4.015709 0 0 -0.083882 -0.100098 0 3.978325 0
75
+ C C27 1 0.46026518 0.15682210 0.50723312 1 0 -0.07683 0 3.742241 0 0 -0.102044 0 3.993601 0 0 -0.103831 0 4.015865 0 0 -0.084149 -0.100701 0 3.97849 0
76
+ C C28 1 0.67447344 0.91090783 0.69112629 1 0 0.646895 0 3.884794 0 0 0.597167 0 4.170101 0 0 0.631831 0 4.163002 0 0 0.212358 0.573661 0 4.174069 0
77
+ C C29 1 0.32554399 0.08909866 0.30887685 1 0 0.647007 0 3.884465 0 0 0.597272 0 4.169678 0 0 0.631934 0 4.162583 0 0 0.212296 0.573764 0 4.17365 0
78
+ C C30 1 0.84591054 0.54195237 0.96036844 1 0 -0.089494 0 3.786329 0 0 -0.066781 0 4.022099 0 0 -0.074706 0 4.045613 0 0 -0.021382 -0.06152 0 4.006213 0
79
+ C C31 1 0.15406589 0.45803349 0.03962882 1 0 -0.089321 0 3.786112 0 0 -0.066744 0 4.021938 0 0 -0.074658 0 4.045447 0 0 -0.021498 -0.061477 0 4.006055 0
80
+ C C32 1 0.90231391 0.39770333 0.90842492 1 0 -0.058547 0 3.700521 0 0 -0.083553 0 3.952093 0 0 -0.084353 0 3.972197 0 0 -0.081285 -0.082838 0 3.938402 0
81
+ C C33 1 0.09765916 0.60229081 0.09157978 1 0 -0.058705 0 3.700793 0 0 -0.083566 0 3.952315 0 0 -0.084373 0 3.972463 0 0 -0.081257 -0.082878 0 3.938609 0
82
+ C C34 1 0.68216529 0.58693107 0.91661544 1 0 0.679234 0 3.85305 0 0 0.627107 0 4.140422 0 0 0.663049 0 4.131434 0 0 0.226197 0.602611 0 4.145866 0
83
+ C C35 1 0.31781822 0.41305239 0.08338376 1 0 0.67904 0 3.853646 0 0 0.627107 0 4.140741 0 0 0.663029 0 4.131773 0 0 0.226172 0.602609 0 4.146188 0
84
+ C C36 1 0.06326071 0.14461263 0.57365534 1 0 -0.052926 0 3.744752 0 0 -0.029428 0 3.974077 0 0 -0.036639 0 3.997706 0 0 -0.016514 -0.02465 0 3.958067 0
85
+ C C37 1 0.93675235 0.85540155 0.42632064 1 0 -0.052813 0 3.745156 0 0 -0.029464 0 3.974735 0 0 -0.036674 0 3.998367 0 0 -0.016614 -0.024693 0 3.958725 0
86
+ C C38 1 0.10127115 0.99739731 0.59841700 1 0 -0.071 0 3.737713 0 0 -0.095524 0 3.991739 0 0 -0.0968 0 4.013534 0 0 -0.087858 -0.094543 0 3.976915 0
87
+ C C39 1 0.89873793 0.00257702 0.40156274 1 0 -0.071168 0 3.73825 0 0 -0.095666 0 3.9923 0 0 -0.09694 0 4.01409 0 0 -0.087942 -0.094682 0 3.977478 0
88
+ C C40 1 0.13976036 0.30064336 0.64677947 1 0 0.630121 0 3.917731 0 0 0.58519 0 4.203068 0 0 0.618794 0 4.197347 0 0 0.196951 0.562417 0 4.206067 0
89
+ C C41 1 0.86025162 0.69935129 0.35321081 1 0 0.630319 0 3.917193 0 0 0.585392 0 4.202613 0 0 0.619 0 4.196879 0 0 0.197023 0.562615 0 4.20562 0
90
+ C C42 1 0.70011911 0.18659029 0.05785592 1 0 0.24758 0 3.664089 0 0 0.187325 0 3.93262 0 0 0.202414 0 3.944666 0 0 0.162428 0.177465 0 3.924322 0
91
+ C C43 1 0.29987203 0.81340641 0.94214670 1 0 0.247779 0 3.664112 0 0 0.187565 0 3.932627 0 0 0.202661 0 3.944667 0 0 0.162526 0.177696 0 3.924332 0
92
+ C C44 1 0.90418537 0.27058050 0.18704681 1 0 0.241619 0 3.660592 0 0 0.182465 0 3.930593 0 0 0.197068 0 3.94393 0 0 0.166036 0.172927 0 3.921427 0
93
+ C C45 1 0.09580078 0.72941852 0.81295897 1 0 0.24159 0 3.66043 0 0 0.182435 0 3.930432 0 0 0.197034 0 3.943772 0 0 0.166015 0.172901 0 3.921269 0
94
+ C C46 1 0.05613226 0.35628106 0.94792393 1 0 -0.077091 0 3.746157 0 0 -0.102609 0 4.004163 0 0 -0.102997 0 4.023755 0 0 -0.087094 -0.102222 0 3.99084 0
95
+ C C47 1 0.94385379 0.64370828 0.05208373 1 0 -0.077231 0 3.746505 0 0 -0.102749 0 4.004417 0 0 -0.103151 0 4.024026 0 0 -0.087169 -0.10237 0 3.991125 0
96
+ C C48 1 0.45590168 0.88466419 0.40027829 1 0 -0.046978 0 3.699559 0 0 -0.073069 0 3.950486 0 0 -0.073289 0 3.970179 0 0 -0.076361 -0.072843 0 3.937142 0
97
+ C C49 1 0.54415022 0.11535083 0.59973086 1 0 -0.046487 0 3.699038 0 0 -0.07261 0 3.950006 0 0 -0.072814 0 3.969694 0 0 -0.076312 -0.072382 0 3.936659 0
98
+ C C50 1 0.03841930 0.85366720 0.52519341 1 0 -0.076096 0 3.727941 0 0 -0.100565 0 3.98056 0 0 -0.101981 0 4.00171 0 0 -0.0863 -0.099487 0 3.966139 0
99
+ C C51 1 0.96160066 0.14633841 0.47479262 1 0 -0.075907 0 3.727696 0 0 -0.100335 0 3.980232 0 0 -0.101745 0 4.001374 0 0 -0.086201 -0.099261 0 3.965805 0
100
+ N N52 1 0.81856822 0.08965822 0.03582891 1 0 -0.287725 0 3.232448 0 0 -0.21653 0 3.531182 0 0 -0.233838 0 3.544629 0 0 -0.256417 -0.204996 0 3.522107 0
101
+ N N53 1 0.18141686 0.91033353 0.96417900 1 0 -0.287609 0 3.232326 0 0 -0.216428 0 3.531022 0 0 -0.233739 0 3.544469 0 0 -0.256264 -0.204887 0 3.521943 0
102
+ N N54 1 0.94977077 0.14357922 0.11867344 1 0 -0.298226 0 3.252818 0 0 -0.226097 0 3.555918 0 0 -0.244256 0 3.569432 0 0 -0.25899 -0.214016 0 3.546831 0
103
+ N N55 1 0.05021326 0.85641490 0.88133554 1 0 -0.298328 0 3.252984 0 0 -0.226128 0 3.556005 0 0 -0.244287 0 3.569523 0 0 -0.259031 -0.214054 0 3.546929 0
104
+ N N56 1 0.74845316 0.30098301 0.15188667 1 0 -0.438912 0 3.264037 0 0 -0.35417 0 3.571196 0 0 -0.378179 0 3.579299 0 0 -0.352122 -0.338138 0 3.565532 0
105
+ N N57 1 0.25153727 0.69901849 0.84811658 1 0 -0.438922 0 3.264026 0 0 -0.35429 0 3.571308 0 0 -0.378294 0 3.579395 0 0 -0.352163 -0.338255 0 3.565643 0
106
+ O O58 1 0.46241408 0.54276307 0.63845174 1 0 -0.822098 0 1.916376 0 0 -0.752659 0 2.129063 0 0 -0.775193 0 2.097582 0 0 -0.559116 -0.736861 0 2.150827 0
107
+ O O59 1 0.53758477 0.45724805 0.36155529 1 0 -0.822064 0 1.916422 0 0 -0.752597 0 2.129106 0 0 -0.775127 0 2.097627 0 0 -0.559079 -0.736801 0 2.150884 0
108
+ O O60 1 0.71667792 0.02088245 0.78095625 1 0 -0.624624 0 2.019277 0 0 -0.551019 0 2.28146 0 0 -0.580248 0 2.267778 0 0 -0.32298 -0.530572 0 2.290104 0
109
+ O O61 1 0.28331645 0.97910801 0.21905889 1 0 -0.624644 0 2.019165 0 0 -0.55104 0 2.281305 0 0 -0.580264 0 2.267622 0 0 -0.322885 -0.530594 0 2.28995 0
110
+ O O62 1 0.70702824 0.76717231 0.68656646 1 0 -0.633492 0 1.976208 0 0 -0.572662 0 2.19402 0 0 -0.598075 0 2.183393 0 0 -0.317967 -0.554919 0 2.200806 0
111
+ O O63 1 0.29299216 0.23283195 0.31342762 1 0 -0.633539 0 1.975968 0 0 -0.572722 0 2.193796 0 0 -0.598137 0 2.183166 0 0 -0.317957 -0.554977 0 2.200586 0
112
+ O O64 1 0.66030468 0.73514130 0.92416920 1 0 -0.650108 0 2.092752 0 0 -0.578861 0 2.370586 0 0 -0.606102 0 2.35289 0 0 -0.320923 -0.559835 0 2.382193 0
113
+ O O65 1 0.33966697 0.26484224 0.07582156 1 0 -0.650205 0 2.093292 0 0 -0.578995 0 2.371002 0 0 -0.606227 0 2.353299 0 0 -0.320959 -0.559971 0 2.382619 0
114
+ O O66 1 0.56845265 0.47205858 0.87310361 1 0 -0.601479 0 2.02368 0 0 -0.527341 0 2.284571 0 0 -0.555559 0 2.268958 0 0 -0.30351 -0.507784 0 2.294765 0
115
+ O O67 1 0.43152738 0.52792609 0.12689381 1 0 -0.601412 0 2.023723 0 0 -0.52738 0 2.284591 0 0 -0.555586 0 2.268979 0 0 -0.303541 -0.507831 0 2.294793 0
116
+ O O68 1 0.24195365 0.29161018 0.73359155 1 0 -0.654331 0 2.010409 0 0 -0.580135 0 2.272182 0 0 -0.610128 0 2.258956 0 0 -0.335874 -0.559049 0 2.280486 0
117
+ O O69 1 0.75805247 0.70837838 0.26639979 1 0 -0.654487 0 2.010404 0 0 -0.580274 0 2.27222 0 0 -0.610259 0 2.258976 0 0 -0.335892 -0.559182 0 2.280516 0
118
+ O O70 1 0.11174136 0.43234767 0.62151164 1 0 -0.634422 0 1.89338 0 0 -0.587015 0 2.110062 0 0 -0.60974 0 2.099362 0 0 -0.331237 -0.571087 0 2.116878 0
119
+ O O71 1 0.88828066 0.56765054 0.37848418 1 0 -0.634518 0 1.893189 0 0 -0.587116 0 2.109923 0 0 -0.609843 0 2.099218 0 0 -0.331292 -0.571186 0 2.116745 0
qmof_database/relaxed_structures/qmof-858bd1d.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnAsH6C6NO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.31446040
5
+ _cell_length_b 11.27975486
6
+ _cell_length_c 13.84905037
7
+ _cell_angle_alpha 68.63137398
8
+ _cell_angle_beta 78.90817680
9
+ _cell_angle_gamma 76.37951853
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnAsH6C6NO3
12
+ _chemical_formula_sum 'Zn4 As4 H24 C24 N4 O12'
13
+ _cell_volume 746.15106091
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 0.10688524 0.47233531 0.62446888 1 0 1.12213 0 1.849103 0 0 0.946757 0 2.343412 0 0 0.992012 0 2.280383 0 0 0.65797 0.914996 0 2.38678 0
49
+ Zn Zn1 1 0.20332531 0.02781476 0.87549169 1 0 1.123097 0 1.84788 0 0 0.947602 0 2.342443 0 0 0.992878 0 2.279292 0 0 0.65811 0.915811 0 2.385905 0
50
+ Zn Zn2 1 0.89310897 0.52766523 0.37552915 1 0 1.122183 0 1.84907 0 0 0.946789 0 2.343365 0 0 0.992053 0 2.28034 0 0 0.65799 0.915031 0 2.386725 0
51
+ Zn Zn3 1 0.79667529 0.97218966 0.12450521 1 0 1.123068 0 1.847789 0 0 0.947623 0 2.342334 0 0 0.992896 0 2.279186 0 0 0.658115 0.915825 0 2.385799 0
52
+ As As4 1 0.56342269 0.64815138 0.54698612 1 0 1.517117 0 4.029646 0 0 1.457969 0 4.475824 0 0 1.505946 0 4.447631 0 0 0.572936 1.424188 0 4.49516 0
53
+ As As5 1 0.75808545 0.85192857 0.95297130 1 0 1.516503 0 4.031187 0 0 1.456898 0 4.477475 0 0 1.504852 0 4.449305 0 0 0.572905 1.423097 0 4.496848 0
54
+ As As6 1 0.43657755 0.35184527 0.45301407 1 0 1.517017 0 4.029725 0 0 1.457887 0 4.475936 0 0 1.505871 0 4.447743 0 0 0.572878 1.424093 0 4.495293 0
55
+ As As7 1 0.24191154 0.14807288 0.04702910 1 0 1.516442 0 4.031159 0 0 1.45686 0 4.477448 0 0 1.504818 0 4.449273 0 0 0.572909 1.423079 0 4.496784 0
56
+ H H8 1 0.35676884 0.17676633 0.67805246 1 0 0.336575 0 0.917538 0 0 0.321772 0 0.974537 0 0 0.329588 0 0.96854 0 0 0.287652 0.31624 0 0.97874 0
57
+ H H9 1 0.21088268 0.32323809 0.82200733 1 0 0.336445 0 0.917282 0 0 0.321669 0 0.974429 0 0 0.329487 0 0.968435 0 0 0.287521 0.316143 0 0.978608 0
58
+ H H10 1 0.64324459 0.82323134 0.32194546 1 0 0.336579 0 0.917543 0 0 0.321802 0 0.974503 0 0 0.329618 0 0.968505 0 0 0.287656 0.316269 0 0.978704 0
59
+ H H11 1 0.78911186 0.67676437 0.17799108 1 0 0.336388 0 0.917375 0 0 0.32161 0 0.974523 0 0 0.329426 0 0.968532 0 0 0.287495 0.316083 0 0.978698 0
60
+ H H12 1 0.59825987 0.08376713 0.75242268 1 0 0.321143 0 0.886656 0 0 0.313227 0 0.933708 0 0 0.319815 0 0.92877 0 0 0.300067 0.308528 0 0.937245 0
61
+ H H13 1 0.43408089 0.41613049 0.74764909 1 0 0.320737 0 0.886261 0 0 0.311786 0 0.93512 0 0 0.318399 0 0.930153 0 0 0.299207 0.307073 0 0.938665 0
62
+ H H14 1 0.40174851 0.91623144 0.24757775 1 0 0.321198 0 0.886618 0 0 0.313291 0 0.933671 0 0 0.319879 0 0.92873 0 0 0.300103 0.30859 0 0.937207 0
63
+ H H15 1 0.56591080 0.58387488 0.25234843 1 0 0.320705 0 0.886223 0 0 0.311755 0 0.935082 0 0 0.31837 0 0.930112 0 0 0.2992 0.307041 0 0.938626 0
64
+ H H16 1 0.84080426 0.89923790 0.72976416 1 0 0.096387 0 1.011943 0 0 0.10238 0 1.08178 0 0 0.104965 0 1.081735 0 0 0.098847 0.100515 0 1.081965 0
65
+ H H17 1 0.46944623 0.60078941 0.77023913 1 0 0.096595 0 1.012846 0 0 0.102482 0 1.082573 0 0 0.105007 0 1.082772 0 0 0.098825 0.100571 0 1.082681 0
66
+ H H18 1 0.15920770 0.10075778 0.27023643 1 0 0.096347 0 1.012082 0 0 0.10239 0 1.081851 0 0 0.104976 0 1.081805 0 0 0.09887 0.100526 0 1.082027 0
67
+ H H19 1 0.53054257 0.39921301 0.22976117 1 0 0.096594 0 1.012791 0 0 0.102465 0 1.082526 0 0 0.104991 0 1.082722 0 0 0.098834 0.100552 0 1.082641 0
68
+ H H20 1 0.90054606 0.72445483 0.65501391 1 0 0.094856 0 0.982483 0 0 0.101658 0 1.052342 0 0 0.104124 0 1.051101 0 0 0.100207 0.099786 0 1.053386 0
69
+ H H21 1 0.27949532 0.77557703 0.84499708 1 0 0.095043 0 0.983245 0 0 0.101894 0 1.053137 0 0 0.104441 0 1.051781 0 0 0.100245 0.100005 0 1.054216 0
70
+ H H22 1 0.09946730 0.27553986 0.34498780 1 0 0.094911 0 0.982479 0 0 0.101693 0 1.052346 0 0 0.104164 0 1.051092 0 0 0.100214 0.099807 0 1.053403 0
71
+ H H23 1 0.72049453 0.22442342 0.15500530 1 0 0.095114 0 0.98314 0 0 0.101955 0 1.053026 0 0 0.104488 0 1.05171 0 0 0.100272 0.100062 0 1.054105 0
72
+ H H24 1 0.15767697 0.88981346 0.53506145 1 0 0.093523 0 0.957609 0 0 0.104659 0 1.020116 0 0 0.106828 0 1.019286 0 0 0.103337 0.10308 0 1.020768 0
73
+ H H25 1 0.58188857 0.61006986 0.96509140 1 0 0.094033 0 0.957975 0 0 0.105175 0 1.020391 0 0 0.107352 0 1.019532 0 0 0.103808 0.103599 0 1.021044 0
74
+ H H26 1 0.84233462 0.11018124 0.46494012 1 0 0.093546 0 0.957695 0 0 0.104696 0 1.020192 0 0 0.106872 0 1.019342 0 0 0.10336 0.103118 0 1.020847 0
75
+ H H27 1 0.41810236 0.38992964 0.03491050 1 0 0.093971 0 0.957992 0 0 0.10512 0 1.020425 0 0 0.107297 0 1.019565 0 0 0.103781 0.10354 0 1.021079 0
76
+ H H28 1 0.10152213 0.06543779 0.61029539 1 0 0.112701 0 0.929116 0 0 0.125648 0 0.983613 0 0 0.128802 0 0.982396 0 0 0.1084 0.123357 0 0.984672 0
77
+ H H29 1 0.77685144 0.43438562 0.88989016 1 0 0.112361 0 0.928584 0 0 0.125974 0 0.982141 0 0 0.129056 0 0.981028 0 0 0.108215 0.123664 0 0.983229 0
78
+ H H30 1 0.89849302 0.93455885 0.38970524 1 0 0.112716 0 0.929196 0 0 0.125641 0 0.983706 0 0 0.128797 0 0.982487 0 0 0.108405 0.123349 0 0.984766 0
79
+ H H31 1 0.22313674 0.56561687 0.11010694 1 0 0.112364 0 0.928535 0 0 0.12599 0 0.982085 0 0 0.129065 0 0.980985 0 0 0.108237 0.123682 0 0.983169 0
80
+ C C32 1 0.46489319 0.99044006 0.67753412 1 0 0.280622 0 3.782996 0 0 0.278138 0 4.028184 0 0 0.286485 0 4.049362 0 0 0.086515 0.272399 0 4.013879 0
81
+ C C33 1 0.13235296 0.50954310 0.82251471 1 0 0.27921 0 3.78307 0 0 0.276017 0 4.029223 0 0 0.284388 0 4.050351 0 0 0.085718 0.270278 0 4.014902 0
82
+ C C34 1 0.53512123 0.00955656 0.32246724 1 0 0.280479 0 3.782941 0 0 0.278125 0 4.027977 0 0 0.286474 0 4.049146 0 0 0.086512 0.272388 0 4.013665 0
83
+ C C35 1 0.86763730 0.49045935 0.17748413 1 0 0.279186 0 3.782973 0 0 0.275927 0 4.029197 0 0 0.284294 0 4.050326 0 0 0.085722 0.270188 0 4.014877 0
84
+ C C36 1 0.69059159 0.89582906 0.68801451 1 0 -0.177923 0 3.727438 0 0 -0.193381 0 3.973285 0 0 -0.200306 0 3.995291 0 0 -0.100485 -0.188831 0 3.95856 0
85
+ C C37 1 0.27400231 0.60420722 0.81198312 1 0 -0.177032 0 3.729033 0 0 -0.191877 0 3.974664 0 0 -0.198878 0 3.996712 0 0 -0.099936 -0.187205 0 3.959953 0
86
+ C C38 1 0.30941997 0.10416851 0.31198719 1 0 -0.17802 0 3.727614 0 0 -0.193553 0 3.973433 0 0 -0.200477 0 3.995436 0 0 -0.100588 -0.188993 0 3.958685 0
87
+ C C39 1 0.72598541 0.39579615 0.18801764 1 0 -0.176955 0 3.728873 0 0 -0.191734 0 3.974475 0 0 -0.198731 0 3.99652 0 0 -0.099893 -0.187062 0 3.959769 0
88
+ C C40 1 0.72420015 0.79803899 0.64555975 1 0 -0.029443 0 3.786009 0 0 -0.049411 0 4.033824 0 0 -0.046942 0 4.055955 0 0 -0.085521 -0.050806 0 4.018834 0
89
+ C C41 1 0.16722791 0.70197697 0.85444359 1 0 -0.030258 0 3.792542 0 0 -0.050799 0 4.040061 0 0 -0.048349 0 4.062179 0 0 -0.085982 -0.052197 0 4.02503 0
90
+ C C42 1 0.27581213 0.20195665 0.35444244 1 0 -0.029375 0 3.785995 0 0 -0.049295 0 4.03382 0 0 -0.046826 0 4.055954 0 0 -0.085473 -0.050687 0 4.018834 0
91
+ C C43 1 0.83276589 0.29802352 0.14555676 1 0 -0.030348 0 3.792479 0 0 -0.050906 0 4.040031 0 0 -0.048461 0 4.062144 0 0 -0.086057 -0.0523 0 4.024993 0
92
+ C C44 1 0.53130643 0.79573139 0.59102001 1 0 -0.251352 0 3.750373 0 0 -0.23135 0 4.015695 0 0 -0.243685 0 4.042627 0 0 -0.056015 -0.223212 0 3.997645 0
93
+ C C45 1 0.91747262 0.70425313 0.90902474 1 0 -0.250677 0 3.753771 0 0 -0.22954 0 4.017636 0 0 -0.241904 0 4.044646 0 0 -0.055028 -0.221371 0 3.99954 0
94
+ C C46 1 0.46870444 0.20426523 0.40898106 1 0 -0.25138 0 3.750311 0 0 -0.231463 0 4.015757 0 0 -0.243801 0 4.042692 0 0 -0.056037 -0.223314 0 3.997701 0
95
+ C C47 1 0.08251759 0.29574830 0.09097667 1 0 -0.250677 0 3.753629 0 0 -0.229547 0 4.017505 0 0 -0.241906 0 4.044508 0 0 -0.05499 -0.221383 0 3.999404 0
96
+ C C48 1 0.30771954 0.89208144 0.57758856 1 0 -0.030251 0 3.79502 0 0 -0.053606 0 4.048299 0 0 -0.051299 0 4.071453 0 0 -0.08239 -0.054918 0 4.03254 0
97
+ C C49 1 0.77675112 0.60785683 0.92250845 1 0 -0.029689 0 3.795728 0 0 -0.053647 0 4.049374 0 0 -0.051307 0 4.072431 0 0 -0.082938 -0.05497 0 4.033646 0
98
+ C C50 1 0.69229133 0.10791519 0.42241251 1 0 -0.030217 0 3.795 0 0 -0.053567 0 4.048282 0 0 -0.051258 0 4.07144 0 0 -0.082356 -0.054886 0 4.032531 0
99
+ C C51 1 0.22324341 0.39214368 0.07749117 1 0 -0.02957 0 3.79564 0 0 -0.053522 0 4.04926 0 0 -0.05118 0 4.07231 0 0 -0.082859 -0.054847 0 4.033537 0
100
+ C C52 1 0.27438772 0.98956061 0.62058663 1 0 -0.156752 0 3.69735 0 0 -0.172692 0 3.948518 0 0 -0.178713 0 3.969077 0 0 -0.091767 -0.168743 0 3.934759 0
101
+ C C53 1 0.88403738 0.51037439 0.87952728 1 0 -0.157732 0 3.698938 0 0 -0.17362 0 3.950097 0 0 -0.179597 0 3.970692 0 0 -0.091832 -0.169658 0 3.9363 0
102
+ C C54 1 0.72562848 0.01043600 0.37941488 1 0 -0.156688 0 3.697375 0 0 -0.17263 0 3.948464 0 0 -0.178648 0 3.969014 0 0 -0.091784 -0.168684 0 3.934707 0
103
+ C C55 1 0.11595147 0.48962710 0.12047166 1 0 -0.157759 0 3.698933 0 0 -0.173665 0 3.950144 0 0 -0.17964 0 3.970747 0 0 -0.091919 -0.169708 0 3.936344 0
104
+ N N56 1 0.42644393 0.08448432 0.72800406 1 0 -0.684989 0 3.122331 0 0 -0.621693 0 3.36149 0 0 -0.643123 0 3.355172 0 0 -0.598425 -0.606625 0 3.365525 0
105
+ N N57 1 0.23846579 0.41552104 0.77202726 1 0 -0.68296 0 3.120977 0 0 -0.618929 0 3.36152 0 0 -0.64044 0 3.355317 0 0 -0.59714 -0.603828 0 3.365521 0
106
+ N N58 1 0.57356877 0.91551332 0.27199459 1 0 -0.68496 0 3.122244 0 0 -0.621757 0 3.361398 0 0 -0.643203 0 3.355109 0 0 -0.59842 -0.606686 0 3.36543 0
107
+ N N59 1 0.76152484 0.58448240 0.22797060 1 0 -0.682917 0 3.120945 0 0 -0.618852 0 3.361481 0 0 -0.640363 0 3.355281 0 0 -0.597142 -0.603754 0 3.365483 0
108
+ O O60 1 0.72618412 0.51436787 0.63656788 1 0 -0.885401 0 1.748159 0 0 -0.808646 0 2.03537 0 0 -0.836676 0 2.009516 0 0 -0.434361 -0.78871 0 2.05279 0
109
+ O O61 1 0.87703159 0.98561505 0.86327346 1 0 -0.885691 0 1.749621 0 0 -0.808783 0 2.036785 0 0 -0.836826 0 2.011033 0 0 -0.434526 -0.788828 0 2.054154 0
110
+ O O62 1 0.27381012 0.48562784 0.36343124 1 0 -0.885414 0 1.748135 0 0 -0.808654 0 2.035354 0 0 -0.836694 0 2.00951 0 0 -0.434364 -0.788708 0 2.052768 0
111
+ O O63 1 0.12296611 0.01438447 0.13672744 1 0 -0.885646 0 1.749566 0 0 -0.808798 0 2.036804 0 0 -0.83684 0 2.011052 0 0 -0.434522 -0.788851 0 2.054166 0
112
+ O O64 1 0.73353463 0.67537410 0.42328156 1 0 -0.876612 0 1.785968 0 0 -0.799608 0 2.070486 0 0 -0.82794 0 2.045416 0 0 -0.428789 -0.779489 0 2.087323 0
113
+ O O65 1 0.83182493 0.82467743 0.07662230 1 0 -0.876765 0 1.786853 0 0 -0.800097 0 2.072115 0 0 -0.828415 0 2.04697 0 0 -0.429252 -0.779938 0 2.08893 0
114
+ O O66 1 0.26646699 0.32462639 0.57671866 1 0 -0.876552 0 1.785958 0 0 -0.799568 0 2.070501 0 0 -0.827908 0 2.045443 0 0 -0.428794 -0.779445 0 2.087345 0
115
+ O O67 1 0.16816888 0.17532502 0.92337684 1 0 -0.876765 0 1.786906 0 0 -0.800076 0 2.07215 0 0 -0.828417 0 2.047036 0 0 -0.429229 -0.779932 0 2.088969 0
116
+ O O68 1 0.25247890 0.63028664 0.54774784 1 0 -0.883048 0 1.778384 0 0 -0.822306 0 2.086426 0 0 -0.850283 0 2.060755 0 0 -0.438387 -0.802289 0 2.103563 0
117
+ O O69 1 0.42999875 0.86991553 0.95225880 1 0 -0.882548 0 1.777167 0 0 -0.821756 0 2.085219 0 0 -0.84976 0 2.059553 0 0 -0.437723 -0.801735 0 2.102394 0
118
+ O O70 1 0.74751699 0.36971576 0.45225304 1 0 -0.883054 0 1.778419 0 0 -0.822297 0 2.086456 0 0 -0.850277 0 2.060784 0 0 -0.438371 -0.802272 0 2.103592 0
119
+ O O71 1 0.56999892 0.13008882 0.04774100 1 0 -0.882462 0 1.777112 0 0 -0.821701 0 2.08518 0 0 -0.849697 0 2.059512 0 0 -0.437742 -0.801687 0 2.102349 0
qmof_database/relaxed_structures/qmof-8d40aab.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C18SN2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.73153310
5
+ _cell_length_b 9.09246151
6
+ _cell_length_c 13.06474225
7
+ _cell_angle_alpha 74.69615322
8
+ _cell_angle_beta 88.28373648
9
+ _cell_angle_gamma 74.63578730
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C18SN2O7
12
+ _chemical_formula_sum 'Cd2 H24 C36 S2 N4 O14'
13
+ _cell_volume 853.41650868
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 0.98996233 0.94020137 0.36966702 1 0 1.186667 0 1.594942 0 0 1.001662 0 2.035288 0 0 1.062442 0 1.980881 0 0 0.780479 0.957637 0 2.073305 0
49
+ Cd Cd1 1 0.01003998 0.05979680 0.63033267 1 0 1.186728 0 1.594944 0 0 1.00172 0 2.035294 0 0 1.062498 0 1.980888 0 0 0.780518 0.9577 0 2.073315 0
50
+ H H2 1 0.14997671 0.46437722 0.62874482 1 0 0.110229 0 0.946481 0 0 0.118566 0 1.012019 0 0 0.122292 0 1.008721 0 0 0.111007 0.115742 0 1.014574 0
51
+ H H3 1 0.85002229 0.53562332 0.37125450 1 0 0.110206 0 0.946469 0 0 0.118543 0 1.012016 0 0 0.122268 0 1.00872 0 0 0.111 0.115721 0 1.014569 0
52
+ H H4 1 0.46242584 0.40813897 0.35752581 1 0 0.105951 0 0.943479 0 0 0.11374 0 1.009883 0 0 0.118173 0 1.00578 0 0 0.106902 0.110473 0 1.01283 0
53
+ H H5 1 0.53757813 0.59185802 0.64247559 1 0 0.105923 0 0.943486 0 0 0.113718 0 1.009893 0 0 0.118148 0 1.005793 0 0 0.106902 0.110455 0 1.012818 0
54
+ H H6 1 0.57083643 0.03611393 0.64928772 1 0 0.11248 0 0.944644 0 0 0.118092 0 1.013562 0 0 0.121932 0 1.010612 0 0 0.108459 0.115345 0 1.015605 0
55
+ H H7 1 0.42916165 0.96388540 0.35071490 1 0 0.112497 0 0.944679 0 0 0.118123 0 1.013581 0 0 0.121963 0 1.010631 0 0 0.10849 0.115374 0 1.015623 0
56
+ H H8 1 0.33483845 0.70622459 0.80101035 1 0 0.1254 0 0.95952 0 0 0.133622 0 1.018835 0 0 0.137596 0 1.015 0 0 0.133795 0.130626 0 1.021768 0
57
+ H H9 1 0.66516371 0.29377832 0.19898847 1 0 0.125361 0 0.959581 0 0 0.133584 0 1.0189 0 0 0.137563 0 1.01506 0 0 0.133779 0.130589 0 1.021832 0
58
+ H H10 1 0.23250111 0.47335511 0.90656545 1 0 0.141393 0 0.985872 0 0 0.148758 0 1.046379 0 0 0.152354 0 1.045029 0 0 0.115704 0.145891 0 1.047899 0
59
+ H H11 1 0.76749918 0.52664543 0.09343385 1 0 0.141323 0 0.985946 0 0 0.148709 0 1.046434 0 0 0.152303 0 1.045089 0 0 0.115685 0.145892 0 1.047896 0
60
+ H H12 1 0.28495473 0.63294103 0.18825780 1 0 0.14575 0 0.97911 0 0 0.152556 0 1.038361 0 0 0.157236 0 1.035393 0 0 0.118382 0.149074 0 1.040929 0
61
+ H H13 1 0.71504319 0.36706305 0.81174166 1 0 0.145751 0 0.979129 0 0 0.152558 0 1.038376 0 0 0.157237 0 1.035409 0 0 0.118381 0.149071 0 1.040947 0
62
+ H H14 1 0.39326515 0.85111493 0.07109575 1 0 0.109716 0 0.952134 0 0 0.115666 0 1.016345 0 0 0.119146 0 1.012947 0 0 0.129711 0.112848 0 1.019148 0
63
+ H H15 1 0.60673349 0.14888678 0.92890336 1 0 0.109686 0 0.952 0 0 0.115638 0 1.016238 0 0 0.11912 0 1.012838 0 0 0.129693 0.112809 0 1.019049 0
64
+ H H16 1 0.22596595 0.25772706 0.00776056 1 0 0.120019 0 0.971203 0 0 0.127266 0 1.035074 0 0 0.131131 0 1.033 0 0 0.108356 0.124262 0 1.037047 0
65
+ H H17 1 0.77403397 0.74227467 0.99223623 1 0 0.120042 0 0.971194 0 0 0.127284 0 1.035064 0 0 0.131152 0 1.032987 0 0 0.108363 0.124279 0 1.037045 0
66
+ H H18 1 0.13011494 0.03579678 0.12976902 1 0 0.086586 0 0.922171 0 0 0.09807 0 0.980021 0 0 0.100092 0 0.978297 0 0 0.121242 0.096492 0 0.981405 0
67
+ H H19 1 0.86988720 0.96420614 0.87022827 1 0 0.086603 0 0.922174 0 0 0.098089 0 0.980028 0 0 0.100112 0 0.978304 0 0 0.121254 0.096515 0 0.981413 0
68
+ H H20 1 0.03726928 0.26483504 0.36997802 1 0 0.107406 0 0.954195 0 0 0.113134 0 1.019762 0 0 0.116464 0 1.016576 0 0 0.121518 0.110637 0 1.022146 0
69
+ H H21 1 0.96273396 0.73516433 0.63002067 1 0 0.107364 0 0.954154 0 0 0.113142 0 1.019683 0 0 0.116473 0 1.016495 0 0 0.121496 0.110642 0 1.022069 0
70
+ H H22 1 0.12456339 0.49769431 0.25861669 1 0 0.120386 0 0.966635 0 0 0.127929 0 1.029197 0 0 0.130945 0 1.028588 0 0 0.113494 0.125587 0 1.030084 0
71
+ H H23 1 0.87543617 0.50230860 0.74138143 1 0 0.120471 0 0.966629 0 0 0.128017 0 1.02917 0 0 0.131027 0 1.02857 0 0 0.113523 0.125676 0 1.030061 0
72
+ H H24 1 0.40466338 0.88060033 0.88843525 1 0 0.305338 0 0.932575 0 0 0.281026 0 0.999637 0 0 0.290168 0 0.992674 0 0 0.310576 0.274454 0 1.004709 0
73
+ H H25 1 0.59533526 0.11940138 0.11156463 1 0 0.305339 0 0.932581 0 0 0.281028 0 0.999641 0 0 0.290171 0 0.992677 0 0 0.310577 0.274457 0 1.004709 0
74
+ C C26 1 0.35267173 0.24206648 0.64895316 1 0 -0.141022 0 3.75095 0 0 -0.107177 0 3.998363 0 0 -0.117966 0 4.020348 0 0 -0.021281 -0.100562 0 3.984052 0
75
+ C C27 1 0.64732764 0.75793286 0.35104790 1 0 -0.141033 0 3.750929 0 0 -0.107176 0 3.998347 0 0 -0.117966 0 4.020333 0 0 -0.021266 -0.10056 0 3.984033 0
76
+ C C28 1 0.25440193 0.39207807 0.59167344 1 0 -0.024407 0 3.6795 0 0 -0.066789 0 3.928714 0 0 -0.059982 0 3.94398 0 0 -0.067402 -0.071064 0 3.918307 0
77
+ C C29 1 0.74559743 0.60792128 0.40832686 1 0 -0.024339 0 3.679507 0 0 -0.066754 0 3.928701 0 0 -0.059946 0 3.943965 0 0 -0.067397 -0.071032 0 3.918298 0
78
+ C C30 1 0.29319505 0.45251540 0.48617411 1 0 -0.057688 0 3.733619 0 0 -0.028728 0 3.967459 0 0 -0.039582 0 3.99079 0 0 -0.013641 -0.022143 0 3.951816 0
79
+ C C31 1 0.70680597 0.54748276 0.51382637 1 0 -0.05775 0 3.733648 0 0 -0.0287 0 3.967373 0 0 -0.039548 0 3.990698 0 0 -0.01362 -0.02212 0 3.951738 0
80
+ C C32 1 0.42928764 0.36064066 0.43901910 1 0 -0.044765 0 3.668889 0 0 -0.085505 0 3.917234 0 0 -0.08019 0 3.934131 0 0 -0.066989 -0.088455 0 3.905349 0
81
+ C C33 1 0.57071504 0.63935632 0.56098156 1 0 -0.044649 0 3.668683 0 0 -0.085441 0 3.916998 0 0 -0.080131 0 3.933895 0 0 -0.066955 -0.08838 0 3.90511 0
82
+ C C34 1 0.52949357 0.21111273 0.49716982 1 0 -0.06541 0 3.733043 0 0 -0.035711 0 3.967145 0 0 -0.046704 0 3.989972 0 0 -0.016569 -0.029352 0 3.951999 0
83
+ C C35 1 0.47050616 0.78888543 0.50283069 1 0 -0.065513 0 3.732907 0 0 -0.035764 0 3.966968 0 0 -0.046749 0 3.989787 0 0 -0.016631 -0.029408 0 3.951822 0
84
+ C C36 1 0.49159066 0.15128691 0.60321015 1 0 -0.02476 0 3.674731 0 0 -0.068404 0 3.928899 0 0 -0.062038 0 3.944825 0 0 -0.068848 -0.071986 0 3.91822 0
85
+ C C37 1 0.50840964 0.84871361 0.39679145 1 0 -0.024781 0 3.67472 0 0 -0.068459 0 3.928865 0 0 -0.062096 0 3.944787 0 0 -0.068881 -0.072041 0 3.918186 0
86
+ C C38 1 0.68251116 0.11982599 0.44711271 1 0 0.647028 0 3.923584 0 0 0.595271 0 4.213288 0 0 0.62972 0 4.209003 0 0 0.198042 0.571743 0 4.215508 0
87
+ C C39 1 0.31749058 0.88016981 0.55288895 1 0 0.647003 0 3.923634 0 0 0.595235 0 4.21332 0 0 0.629682 0 4.209042 0 0 0.198009 0.571707 0 4.21554 0
88
+ C C40 1 0.19552011 0.61830182 0.42719235 1 0 0.6223 0 3.949534 0 0 0.573057 0 4.239949 0 0 0.606554 0 4.237006 0 0 0.19278 0.550307 0 4.241296 0
89
+ C C41 1 0.80447610 0.38169515 0.57280921 1 0 0.622359 0 3.94934 0 0 0.573098 0 4.239741 0 0 0.606595 0 4.236799 0 0 0.192808 0.550346 0 4.241097 0
90
+ C C42 1 0.32220032 0.68013693 0.88700617 1 0 0.144604 0 3.592013 0 0 0.103257 0 3.847585 0 0 0.111332 0 3.862535 0 0 0.066377 0.098228 0 3.837224 0
91
+ C C43 1 0.67779869 0.31986360 0.11299392 1 0 0.14465 0 3.592032 0 0 0.103288 0 3.847634 0 0 0.111357 0 3.862584 0 0 0.066385 0.098254 0 3.837292 0
92
+ C C44 1 0.26404347 0.55383382 0.94718546 1 0 -0.168505 0 3.681054 0 0 -0.189842 0 3.93716 0 0 -0.198687 0 3.959308 0 0 -0.075456 -0.1836 0 3.922056 0
93
+ C C45 1 0.73595610 0.44616908 0.05281342 1 0 -0.168455 0 3.680996 0 0 -0.189812 0 3.937138 0 0 -0.198656 0 3.959288 0 0 -0.075444 -0.183609 0 3.922012 0
94
+ C C46 1 0.24762076 0.53238095 0.05729802 1 0 0.110141 0 3.721063 0 0 0.11848 0 3.955677 0 0 0.124018 0 3.976445 0 0 0.024701 0.114831 0 3.941497 0
95
+ C C47 1 0.75238046 0.46762077 0.94270105 1 0 0.110176 0 3.721062 0 0 0.118495 0 3.95566 0 0 0.124033 0 3.976427 0 0 0.024717 0.114847 0 3.941482 0
96
+ C C48 1 0.29273363 0.64184354 0.10330700 1 0 -0.142048 0 3.631428 0 0 -0.159084 0 3.875883 0 0 -0.167301 0 3.894973 0 0 -0.065419 -0.154246 0 3.863703 0
97
+ C C49 1 0.70726465 0.35815935 0.89669190 1 0 -0.142051 0 3.63148 0 0 -0.159071 0 3.875949 0 0 -0.167287 0 3.895037 0 0 -0.065417 -0.154226 0 3.863758 0
98
+ C C50 1 0.35137817 0.76538360 0.03974869 1 0 0.145387 0 3.601882 0 0 0.105363 0 3.855182 0 0 0.113547 0 3.870199 0 0 0.06798 0.100034 0 3.845248 0
99
+ C C51 1 0.64862306 0.23461812 0.96025114 1 0 0.145425 0 3.60172 0 0 0.105362 0 3.855069 0 0 0.113543 0 3.870088 0 0 0.067974 0.100039 0 3.84513 0
100
+ C C52 1 0.18767564 0.39742630 0.12374731 1 0 0.08266 0 3.738649 0 0 0.094752 0 3.971156 0 0 0.097695 0 3.992781 0 0 0.011742 0.093028 0 3.956147 0
101
+ C C53 1 0.81232429 0.60257543 0.87625102 1 0 0.082591 0 3.738756 0 0 0.094767 0 3.971145 0 0 0.09771 0 3.99277 0 0 0.011726 0.093044 0 3.956131 0
102
+ C C54 1 0.18627450 0.26528609 0.08747239 1 0 -0.148362 0 3.670574 0 0 -0.168209 0 3.921647 0 0 -0.175068 0 3.941782 0 0 -0.080414 -0.16389 0 3.908478 0
103
+ C C55 1 0.81372377 0.73471681 0.91252575 1 0 -0.148377 0 3.670604 0 0 -0.168256 0 3.92167 0 0 -0.175113 0 3.9418 0 0 -0.080459 -0.163936 0 3.908505 0
104
+ C C56 1 0.13328372 0.14015281 0.15506556 1 0 0.144027 0 3.695439 0 0 0.110818 0 3.952477 0 0 0.118577 0 3.970741 0 0 0.051396 0.105657 0 3.940207 0
105
+ C C57 1 0.86671584 0.85985009 0.84493178 1 0 0.144107 0 3.695484 0 0 0.110885 0 3.952519 0 0 0.118645 0 3.970786 0 0 0.051444 0.105718 0 3.940258 0
106
+ C C58 1 0.08073523 0.26741842 0.28948011 1 0 0.140241 0 3.650325 0 0 0.109534 0 3.900834 0 0 0.1164 0 3.919001 0 0 0.054653 0.104965 0 3.888358 0
107
+ C C59 1 0.91926670 0.73258095 0.71051707 1 0 0.14051 0 3.650119 0 0 0.109733 0 3.900656 0 0 0.116601 0 3.918816 0 0 0.054812 0.105171 0 3.888178 0
108
+ C C60 1 0.13098317 0.39718419 0.22685049 1 0 -0.133375 0 3.659548 0 0 -0.151313 0 3.905949 0 0 -0.158466 0 3.926809 0 0 -0.071612 -0.146284 0 3.891801 0
109
+ C C61 1 0.86901804 0.60281754 0.77314704 1 0 -0.133591 0 3.659716 0 0 -0.151549 0 3.90612 0 0 -0.158698 0 3.926982 0 0 -0.07172 -0.146525 0 3.891976 0
110
+ S S62 1 0.29606794 0.17030257 0.78263835 1 0 1.30925 0 5.620537 0 0 1.2119 0 6.139087 0 0 1.260408 0 6.114517 0 0 0.511692 1.178433 0 6.154892 0
111
+ S S63 1 0.70393107 0.82969795 0.21736250 1 0 1.309245 0 5.620544 0 0 1.211886 0 6.1391 0 0 1.260395 0 6.114527 0 0 0.511684 1.178428 0 6.154897 0
112
+ N N64 1 0.36400507 0.78168212 0.93443870 1 0 -0.212101 0 3.474944 0 0 -0.139336 0 3.699999 0 0 -0.154853 0 3.717465 0 0 -0.336946 -0.128628 0 3.687986 0
113
+ N N65 1 0.63599394 0.21831841 0.06556215 1 0 -0.212094 0 3.474963 0 0 -0.139303 0 3.700013 0 0 -0.15482 0 3.717482 0 0 -0.336912 -0.128594 0 3.687992 0
114
+ N N66 1 0.08294875 0.14006588 0.25443950 1 0 -0.329688 0 3.258098 0 0 -0.249588 0 3.524827 0 0 -0.271093 0 3.543977 0 0 -0.322887 -0.234642 0 3.511687 0
115
+ N N67 1 0.91705304 0.85993822 0.74555835 1 0 -0.329892 0 3.258057 0 0 -0.249769 0 3.524814 0 0 -0.271273 0 3.543959 0 0 -0.32298 -0.234826 0 3.511679 0
116
+ O O68 1 0.80268628 0.00649868 0.50813828 1 0 -0.688523 0 2.055395 0 0 -0.612279 0 2.315067 0 0 -0.645422 0 2.306692 0 0 -0.333959 -0.588524 0 2.319981 0
117
+ O O69 1 0.19731605 0.99349948 0.49186448 1 0 -0.688496 0 2.055326 0 0 -0.612285 0 2.315049 0 0 -0.645412 0 2.30664 0 0 -0.333932 -0.58853 0 2.319959 0
118
+ O O70 1 0.69154517 0.15468202 0.34713828 1 0 -0.632153 0 1.965197 0 0 -0.580462 0 2.204486 0 0 -0.607266 0 2.196211 0 0 -0.323929 -0.561179 0 2.209479 0
119
+ O O71 1 0.30845543 0.84530904 0.65286350 1 0 -0.632119 0 1.965275 0 0 -0.58042 0 2.20456 0 0 -0.607223 0 2.196288 0 0 -0.323904 -0.561137 0 2.209543 0
120
+ O O72 1 0.23113965 0.67573948 0.33263403 1 0 -0.628076 0 1.947616 0 0 -0.576772 0 2.176962 0 0 -0.602383 0 2.169857 0 0 -0.323737 -0.558769 0 2.181631 0
121
+ O O73 1 0.76885750 0.32425868 0.66736729 1 0 -0.628084 0 1.94751 0 0 -0.576791 0 2.176857 0 0 -0.602397 0 2.169744 0 0 -0.32375 -0.558789 0 2.181528 0
122
+ O O74 1 0.07880771 0.69665922 0.47924479 1 0 -0.648853 0 2.029905 0 0 -0.576227 0 2.27803 0 0 -0.609267 0 2.272059 0 0 -0.327697 -0.55259 0 2.281158 0
123
+ O O75 1 0.92118980 0.30333775 0.52075751 1 0 -0.648925 0 2.029853 0 0 -0.576288 0 2.277965 0 0 -0.60933 0 2.272001 0 0 -0.327762 -0.552648 0 2.281096 0
124
+ O O76 1 0.24973966 0.30555954 0.82803117 1 0 -0.658962 0 1.971204 0 0 -0.611291 0 2.218574 0 0 -0.631954 0 2.20573 0 0 -0.341121 -0.596606 0 2.226918 0
125
+ O O77 1 0.75025935 0.69444099 0.17196892 1 0 -0.658958 0 1.97117 0 0 -0.611285 0 2.218533 0 0 -0.631947 0 2.205687 0 0 -0.341116 -0.596616 0 2.226888 0
126
+ O O78 1 0.45724482 0.04595381 0.83613650 1 0 -0.670694 0 1.970363 0 0 -0.619122 0 2.215381 0 0 -0.639563 0 2.201595 0 0 -0.342986 -0.604524 0 2.22443 0
127
+ O O79 1 0.54275548 0.95404672 0.16386433 1 0 -0.670671 0 1.970439 0 0 -0.619112 0 2.215478 0 0 -0.639551 0 2.20169 0 0 -0.342972 -0.604523 0 2.224534 0
128
+ O O80 1 0.14317233 0.10200952 0.77907078 1 0 -0.703573 0 2.015549 0 0 -0.646672 0 2.291608 0 0 -0.670444 0 2.274085 0 0 -0.358088 -0.62924 0 2.302559 0
129
+ O O81 1 0.85682889 0.89799220 0.22092828 1 0 -0.703578 0 2.015485 0 0 -0.646677 0 2.291549 0 0 -0.670447 0 2.274023 0 0 -0.358106 -0.629242 0 2.30249 0
qmof_database/relaxed_structures/qmof-8f56928.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH4C5N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.63081000
5
+ _cell_length_b 8.78440304
6
+ _cell_length_c 12.71959570
7
+ _cell_angle_alpha 89.99967455
8
+ _cell_angle_beta 89.99956985
9
+ _cell_angle_gamma 105.46565813
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH4C5N2O5
12
+ _chemical_formula_sum 'Ca4 H16 C20 N8 O20'
13
+ _cell_volume 714.06010054
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
+ Ca Ca0 1 0.73992819 0.89363248 0.33060954 1 0 1.512328 0 1.125129 0 0 1.367367 0 1.487819 0 0 1.410964 0 1.444094 0 0 0.893341 1.334577 0 1.518916 0
49
+ Ca Ca1 1 0.73992728 0.39362788 0.16938527 1 0 1.512342 0 1.125075 0 0 1.367469 0 1.487652 0 0 1.411066 0 1.443925 0 0 0.89336 1.334683 0 1.518745 0
50
+ Ca Ca2 1 0.26007371 0.10636933 0.66938928 1 0 1.512361 0 1.125081 0 0 1.36739 0 1.487794 0 0 1.410984 0 1.444072 0 0 0.893359 1.334603 0 1.518888 0
51
+ Ca Ca3 1 0.26007041 0.60637035 0.83061512 1 0 1.512369 0 1.125057 0 0 1.367512 0 1.487617 0 0 1.411104 0 1.443892 0 0 0.893378 1.334728 0 1.51871 0
52
+ H H4 1 0.73578589 0.20921017 0.42129695 1 0 0.444186 0 0.851233 0 0 0.41245 0 0.915623 0 0 0.424062 0 0.89866 0 0 0.303397 0.404159 0 0.927722 0
53
+ H H5 1 0.73578422 0.70920478 0.07870096 1 0 0.444219 0 0.851193 0 0 0.412464 0 0.915615 0 0 0.424077 0 0.898652 0 0 0.303415 0.404176 0 0.92771 0
54
+ H H6 1 0.26421865 0.79079050 0.57870266 1 0 0.444182 0 0.851241 0 0 0.412442 0 0.915638 0 0 0.424055 0 0.898675 0 0 0.303395 0.404152 0 0.927734 0
55
+ H H7 1 0.26421953 0.29079353 0.92130022 1 0 0.444124 0 0.851337 0 0 0.412395 0 0.915704 0 0 0.424008 0 0.898741 0 0 0.303389 0.404111 0 0.92779 0
56
+ H H8 1 0.71168189 0.10649519 0.52468020 1 0 0.423449 0 0.867133 0 0 0.389115 0 0.939543 0 0 0.400439 0 0.922503 0 0 0.306737 0.380927 0 0.951838 0
57
+ H H9 1 0.71168796 0.60649461 0.97531697 1 0 0.423411 0 0.867139 0 0 0.389081 0 0.939579 0 0 0.400405 0 0.922536 0 0 0.306726 0.380895 0 0.951874 0
58
+ H H10 1 0.28831658 0.89350540 0.47531862 1 0 0.423436 0 0.867132 0 0 0.389101 0 0.939557 0 0 0.400425 0 0.922516 0 0 0.306732 0.380911 0 0.951855 0
59
+ H H11 1 0.28831315 0.39350484 0.02468421 1 0 0.423437 0 0.867105 0 0 0.389113 0 0.939532 0 0 0.400434 0 0.922493 0 0 0.306748 0.380922 0 0.951834 0
60
+ H H12 1 0.77101486 0.86949929 0.63091467 1 0 0.297269 0 0.932582 0 0 0.276235 0 0.99513 0 0 0.284808 0 0.988454 0 0 0.334964 0.270227 0 0.999884 0
61
+ H H13 1 0.77101477 0.36949705 0.86908203 1 0 0.297324 0 0.932622 0 0 0.276279 0 0.995186 0 0 0.284852 0 0.988509 0 0 0.334957 0.270266 0 0.999938 0
62
+ H H14 1 0.22898440 0.13050366 0.36908965 1 0 0.297328 0 0.93257 0 0 0.276295 0 0.995108 0 0 0.284862 0 0.988435 0 0 0.334992 0.270284 0 0.999861 0
63
+ H H15 1 0.22898977 0.63050362 0.13091915 1 0 0.29728 0 0.932674 0 0 0.276243 0 0.995223 0 0 0.284816 0 0.988547 0 0 0.334947 0.270233 0 0.999975 0
64
+ H H16 1 0.77521489 0.39215381 0.59305748 1 0 0.145195 0 0.966367 0 0 0.153036 0 1.027469 0 0 0.156956 0 1.025547 0 0 0.11993 0.150209 0 1.029016 0
65
+ H H17 1 0.77519376 0.89214548 0.90693833 1 0 0.145235 0 0.966295 0 0 0.153061 0 1.027423 0 0 0.156981 0 1.025498 0 0 0.119925 0.150241 0 1.028974 0
66
+ H H18 1 0.22479116 0.60784687 0.40694370 1 0 0.145169 0 0.966384 0 0 0.153043 0 1.027457 0 0 0.156963 0 1.025535 0 0 0.119923 0.150224 0 1.028976 0
67
+ H H19 1 0.22478721 0.10784785 0.09305892 1 0 0.145221 0 0.966316 0 0 0.153065 0 1.02742 0 0 0.156983 0 1.025499 0 0 0.11992 0.150237 0 1.028964 0
68
+ C C20 1 0.74564949 0.52376401 0.37356288 1 0 0.632043 0 3.967741 0 0 0.581914 0 4.262227 0 0 0.615864 0 4.254529 0 0 0.214562 0.558796 0 4.266723 0
69
+ C C21 1 0.74564564 0.02376224 0.12643415 1 0 0.631801 0 3.967776 0 0 0.581595 0 4.262392 0 0 0.615553 0 4.25469 0 0 0.214455 0.558471 0 4.266887 0
70
+ C C22 1 0.25435695 0.47623785 0.62643752 1 0 0.632056 0 3.967566 0 0 0.581876 0 4.262135 0 0 0.615832 0 4.254434 0 0 0.214582 0.558749 0 4.26664 0
71
+ C C23 1 0.25434942 0.97623714 0.87356546 1 0 0.631947 0 3.967807 0 0 0.581721 0 4.262435 0 0 0.615678 0 4.25473 0 0 0.214467 0.558591 0 4.266944 0
72
+ C C24 1 0.75567800 0.58586474 0.48164086 1 0 0.029859 0 3.806971 0 0 0.029588 0 4.072897 0 0 0.028225 0 4.091184 0 0 0.090484 0.030409 0 4.060567 0
73
+ C C25 1 0.75566554 0.08585943 0.01835353 1 0 0.029877 0 3.80694 0 0 0.029604 0 4.072926 0 0 0.02824 0 4.091212 0 0 0.090407 0.03043 0 4.060605 0
74
+ C C26 1 0.24432844 0.41413713 0.51835875 1 0 0.029927 0 3.806847 0 0 0.02967 0 4.072802 0 0 0.028305 0 4.091091 0 0 0.090501 0.030492 0 4.060478 0
75
+ C C27 1 0.24432346 0.91413987 0.98164529 1 0 0.029806 0 3.807103 0 0 0.029558 0 4.073052 0 0 0.02819 0 4.091339 0 0 0.090474 0.030383 0 4.060734 0
76
+ C C28 1 0.76989407 0.51233349 0.57835553 1 0 -0.180884 0 3.663133 0 0 -0.221447 0 3.931586 0 0 -0.225677 0 3.949684 0 0 -0.08654 -0.218665 0 3.919675 0
77
+ C C29 1 0.76988007 0.01232811 0.92164022 1 0 -0.180991 0 3.66306 0 0 -0.221553 0 3.931501 0 0 -0.225784 0 3.949599 0 0 -0.086536 -0.218786 0 3.919601 0
78
+ C C30 1 0.23011047 0.48766717 0.42164330 1 0 -0.180948 0 3.663205 0 0 -0.22155 0 3.931643 0 0 -0.225778 0 3.949738 0 0 -0.086567 -0.218763 0 3.919724 0
79
+ C C31 1 0.23010662 0.98766881 0.07835625 1 0 -0.181002 0 3.663207 0 0 -0.221553 0 3.931633 0 0 -0.225783 0 3.949732 0 0 -0.086567 -0.218769 0 3.919708 0
80
+ C C32 1 0.76515540 0.62636759 0.65347405 1 0 0.053683 0 3.685055 0 0 0.04138 0 3.952409 0 0 0.043033 0 3.966376 0 0 0.109196 0.040278 0 3.9432 0
81
+ C C33 1 0.76514244 0.12636193 0.84652048 1 0 0.053715 0 3.685074 0 0 0.04151 0 3.95243 0 0 0.043162 0 3.966402 0 0 0.109221 0.040424 0 3.943194 0
82
+ C C34 1 0.23484459 0.37363302 0.34652634 1 0 0.053707 0 3.68502 0 0 0.041448 0 3.952392 0 0 0.043095 0 3.966359 0 0 0.109231 0.040343 0 3.943175 0
83
+ C C35 1 0.23484729 0.87363503 0.15347756 1 0 0.053795 0 3.684965 0 0 0.041482 0 3.952391 0 0 0.043137 0 3.966357 0 0 0.109201 0.040395 0 3.943156 0
84
+ C C36 1 0.76253325 0.61336334 0.77011773 1 0 0.68675 0 3.891262 0 0 0.631664 0 4.193436 0 0 0.6681 0 4.179483 0 0 0.251228 0.606701 0 4.202319 0
85
+ C C37 1 0.76253350 0.11336039 0.72988001 1 0 0.687039 0 3.890747 0 0 0.631737 0 4.19323 0 0 0.66817 0 4.179283 0 0 0.251259 0.606756 0 4.202127 0
86
+ C C38 1 0.23746707 0.38663375 0.22988581 1 0 0.686963 0 3.891011 0 0 0.631775 0 4.193335 0 0 0.668217 0 4.179374 0 0 0.251302 0.606809 0 4.202221 0
87
+ C C39 1 0.23746347 0.88664019 0.27011882 1 0 0.686848 0 3.890987 0 0 0.631659 0 4.193327 0 0 0.668095 0 4.179374 0 0 0.25123 0.606683 0 4.202219 0
88
+ N N40 1 0.74729840 0.73665602 0.49618664 1 0 -0.28277 0 3.022276 0 0 -0.257449 0 3.296968 0 0 -0.264979 0 3.312083 0 0 -0.261741 -0.251653 0 3.286444 0
89
+ N N41 1 0.74729911 0.23665340 0.00380798 1 0 -0.282818 0 3.022417 0 0 -0.257506 0 3.297113 0 0 -0.265041 0 3.312234 0 0 -0.26182 -0.251726 0 3.286596 0
90
+ N N42 1 0.25270462 0.26334462 0.50381376 1 0 -0.282791 0 3.022223 0 0 -0.25747 0 3.296937 0 0 -0.265008 0 3.312058 0 0 -0.261764 -0.251685 0 3.286418 0
91
+ N N43 1 0.25269976 0.76334837 0.99619163 1 0 -0.28271 0 3.022466 0 0 -0.257405 0 3.297148 0 0 -0.264935 0 3.312265 0 0 -0.261771 -0.251623 0 3.286635 0
92
+ N N44 1 0.74854364 0.75684378 0.60008770 1 0 -0.122415 0 3.472516 0 0 -0.067846 0 3.709997 0 0 -0.077515 0 3.725999 0 0 -0.243305 -0.061485 0 3.699243 0
93
+ N N45 1 0.74853842 0.25684111 0.89990638 1 0 -0.12252 0 3.472656 0 0 -0.067944 0 3.710122 0 0 -0.077612 0 3.726124 0 0 -0.243205 -0.061551 0 3.699329 0
94
+ N N46 1 0.25145714 0.24315919 0.39991348 1 0 -0.122572 0 3.472444 0 0 -0.068011 0 3.709956 0 0 -0.077671 0 3.72596 0 0 -0.243373 -0.06163 0 3.699179 0
95
+ N N47 1 0.25146006 0.74315949 0.10009244 1 0 -0.12253 0 3.472788 0 0 -0.067934 0 3.710275 0 0 -0.077602 0 3.726276 0 0 -0.243223 -0.061551 0 3.699495 0
96
+ O O48 1 0.74628278 0.61934604 0.29710586 1 0 -0.709818 0 1.935217 0 0 -0.647306 0 2.175635 0 0 -0.675625 0 2.16775 0 0 -0.367085 -0.627064 0 2.180272 0
97
+ O O49 1 0.74628236 0.11933988 0.20288765 1 0 -0.70968 0 1.935328 0 0 -0.647151 0 2.17581 0 0 -0.675456 0 2.167888 0 0 -0.367071 -0.626899 0 2.180443 0
98
+ O O50 1 0.25372254 0.38065698 0.70289611 1 0 -0.709826 0 1.93515 0 0 -0.64731 0 2.175651 0 0 -0.675602 0 2.167695 0 0 -0.367105 -0.627065 0 2.180289 0
99
+ O O51 1 0.25371652 0.88066189 0.79711118 1 0 -0.709739 0 1.935376 0 0 -0.647205 0 2.17586 0 0 -0.675515 0 2.167946 0 0 -0.367079 -0.626949 0 2.180494 0
100
+ O O52 1 0.73593823 0.37894709 0.35812008 1 0 -0.667548 0 2.031744 0 0 -0.606354 0 2.268204 0 0 -0.633217 0 2.25945 0 0 -0.341767 -0.587415 0 2.273813 0
101
+ O O53 1 0.73593833 0.87893626 0.14187559 1 0 -0.667424 0 2.031575 0 0 -0.606164 0 2.268038 0 0 -0.633029 0 2.259285 0 0 -0.341641 -0.587218 0 2.273647 0
102
+ O O54 1 0.26406367 0.62105472 0.64188189 1 0 -0.667538 0 2.031706 0 0 -0.606346 0 2.268215 0 0 -0.63321 0 2.25946 0 0 -0.34176 -0.587398 0 2.273819 0
103
+ O O55 1 0.26406009 0.12105962 0.85812402 1 0 -0.66744 0 2.031559 0 0 -0.606185 0 2.268033 0 0 -0.633051 0 2.259277 0 0 -0.34163 -0.587239 0 2.273641 0
104
+ O O56 1 0.63123798 0.66408055 0.82256137 1 0 -0.681918 0 1.970844 0 0 -0.617936 0 2.210275 0 0 -0.644568 0 2.197296 0 0 -0.345211 -0.598977 0 2.218715 0
105
+ O O57 1 0.63123692 0.16407586 0.67742959 1 0 -0.682084 0 1.970502 0 0 -0.617978 0 2.209976 0 0 -0.64461 0 2.197001 0 0 -0.345276 -0.599011 0 2.21842 0
106
+ O O58 1 0.36876122 0.33591770 0.17744060 1 0 -0.681984 0 1.970643 0 0 -0.617987 0 2.21018 0 0 -0.644609 0 2.197169 0 0 -0.345251 -0.599029 0 2.218623 0
107
+ O O59 1 0.36876419 0.83592359 0.32256687 1 0 -0.682034 0 1.970653 0 0 -0.617957 0 2.210049 0 0 -0.64459 0 2.19707 0 0 -0.345254 -0.598994 0 2.218492 0
108
+ O O60 1 0.89076300 0.54510325 0.81147428 1 0 -0.689299 0 2.006072 0 0 -0.627141 0 2.249163 0 0 -0.653997 0 2.236952 0 0 -0.353499 -0.607987 0 2.257 0
109
+ O O61 1 0.89075876 0.04510309 0.68852402 1 0 -0.689363 0 2.005954 0 0 -0.627143 0 2.249189 0 0 -0.653996 0 2.236979 0 0 -0.353464 -0.607976 0 2.257023 0
110
+ O O62 1 0.10924226 0.45489507 0.18852690 1 0 -0.689325 0 2.005925 0 0 -0.627166 0 2.249122 0 0 -0.654022 0 2.236904 0 0 -0.353518 -0.608007 0 2.256952 0
111
+ O O63 1 0.10923821 0.95489748 0.31147637 1 0 -0.689332 0 2.006046 0 0 -0.627132 0 2.249201 0 0 -0.653984 0 2.236987 0 0 -0.353488 -0.607966 0 2.257031 0
112
+ O O64 1 0.73487427 0.10269025 0.44870998 1 0 -0.890107 0 1.784127 0 0 -0.837307 0 1.975272 0 0 -0.856923 0 1.940439 0 0 -0.624706 -0.823101 0 1.999912 0
113
+ O O65 1 0.73487391 0.60268755 0.05128756 1 0 -0.890111 0 1.784077 0 0 -0.837322 0 1.975262 0 0 -0.856938 0 1.94043 0 0 -0.624706 -0.823115 0 1.999897 0
114
+ O O66 1 0.26512724 0.89731038 0.55128963 1 0 -0.890094 0 1.78413 0 0 -0.837288 0 1.975291 0 0 -0.856905 0 1.940458 0 0 -0.624699 -0.823087 0 1.99993 0
115
+ O O67 1 0.26513024 0.39731193 0.94871283 1 0 -0.890062 0 1.784141 0 0 -0.837291 0 1.97534 0 0 -0.856908 0 1.940513 0 0 -0.624714 -0.823085 0 1.999974 0
qmof_database/relaxed_structures/qmof-9118ee0.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H33C78N23O14
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.81361868
5
+ _cell_length_b 20.24242059
6
+ _cell_length_c 19.68870988
7
+ _cell_angle_alpha 106.51479408
8
+ _cell_angle_beta 108.83802645
9
+ _cell_angle_gamma 109.64691028
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H33C78N23O14
12
+ _chemical_formula_sum 'Zn4 H33 C78 N23 O14'
13
+ _cell_volume 5999.27281218
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 0.12379727 0.51046882 0.11800815 1 1.205575 0 0.756905 0.633941 0 2.423358 0
35
+ Zn Zn1 1 0.89368662 0.48440077 0.87740228 1 1.241873 0 0.718115 0.663569 0 2.334376 0
36
+ Zn Zn2 1 0.89578074 0.39372848 0.00866720 1 1.233054 0 0.733167 0.656891 0 2.389269 0
37
+ Zn Zn3 1 0.12938741 0.61743732 0.00183544 1 1.233666 0 0.739131 0.664068 0 2.386482 0
38
+ H H4 1 0.17632164 0.36179579 0.13007586 1 0.148861 0 0.133468 0.127946 0 0.971955 0
39
+ H H5 1 0.78279959 0.22337561 0.87229759 1 0.137432 0 0.121326 0.113485 0 1.029519 0
40
+ H H6 1 0.81549876 0.34227194 0.72546669 1 0.125061 0 0.125358 0.122768 0 0.998441 0
41
+ H H7 1 0.14165274 0.36595203 0.99795191 1 0.121171 0 0.124027 0.116971 0 1.014061 0
42
+ H H8 1 0.15180036 0.64722866 0.83878108 1 0.105284 0 0.128282 0.125997 0 0.981896 0
43
+ H H9 1 0.85175610 0.49592725 0.12714641 1 0.086149 0 0.1284 0.120082 0 0.991644 0
44
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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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111
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113
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114
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116
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117
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118
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119
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121
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122
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126
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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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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
+ N N116 1 0.98396913 0.52594367 0.83272100 1 -0.692103 0 -0.245862 -0.225232 0 3.499025 0
151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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175
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176
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177
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178
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179
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180
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183
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184
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185
+ O O151 1 0.83420252 0.27669698 0.00939130 1 -0.540622 0 -0.157595 -0.361157 0 1.990857 0
qmof_database/relaxed_structures/qmof-965b897.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbH6C9O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.95306221
5
+ _cell_length_b 7.57129756
6
+ _cell_length_c 10.21017108
7
+ _cell_angle_alpha 75.71317679
8
+ _cell_angle_beta 71.07044983
9
+ _cell_angle_gamma 88.50221715
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbH6C9O7
12
+ _chemical_formula_sum 'Yb2 H12 C18 O14'
13
+ _cell_volume 491.85459268
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Yb Yb0 1 0.30664022 0.21813228 0.01867152 1 0 2.198381 0 1.798517 0 0 2.134444 0 2.12277 0 0 2.192886 0 2.072476 0 0 1.607828 2.099751 0 2.151793 0
49
+ Yb Yb1 1 0.69336580 0.78186567 0.98132832 1 0 2.198446 0 1.798411 0 0 2.134462 0 2.122718 0 0 2.19291 0 2.072423 0 0 1.60779 2.09977 0 2.15174 0
50
+ H H2 1 0.18034199 0.14583949 0.60228745 1 0 0.102081 0 0.963685 0 0 0.110801 0 1.027099 0 0 0.113934 0 1.026094 0 0 0.105727 0.10861 0 1.027712 0
51
+ H H3 1 0.81964954 0.85415870 0.39771561 1 0 0.102103 0 0.963654 0 0 0.110808 0 1.027081 0 0 0.113955 0 1.026057 0 0 0.105732 0.108614 0 1.027702 0
52
+ H H4 1 0.71256999 0.87038444 0.65058401 1 0 0.102235 0 0.982335 0 0 0.107201 0 1.05193 0 0 0.111073 0 1.049494 0 0 0.108983 0.104045 0 1.0544 0
53
+ H H5 1 0.28742492 0.12961411 0.34941798 1 0 0.102256 0 0.982307 0 0 0.107217 0 1.051913 0 0 0.111095 0 1.049462 0 0 0.10897 0.104062 0 1.05438 0
54
+ H H6 1 0.69086401 0.28931305 0.59388649 1 0 0.096629 0 0.97121 0 0 0.105711 0 1.032594 0 0 0.108168 0 1.032386 0 0 0.10508 0.104245 0 1.032367 0
55
+ H H7 1 0.30913087 0.71068917 0.40611230 1 0 0.096619 0 0.971322 0 0 0.105724 0 1.032684 0 0 0.108165 0 1.032495 0 0 0.10509 0.104265 0 1.032451 0
56
+ H H8 1 0.06310164 0.69429993 0.64853510 1 0 0.113091 0 0.948956 0 0 0.120876 0 1.011056 0 0 0.124374 0 1.00948 0 0 0.112325 0.118461 0 1.012199 0
57
+ H H9 1 0.93689472 0.30570098 0.35146368 1 0 0.113086 0 0.948898 0 0 0.120885 0 1.010994 0 0 0.124382 0 1.009419 0 0 0.112348 0.118472 0 1.012134 0
58
+ H H10 1 0.99687960 0.91733852 0.16229241 1 0 0.456192 0 0.834897 0 0 0.427687 0 0.893561 0 0 0.439125 0 0.876978 0 0 0.308291 0.42015 0 0.904551 0
59
+ H H11 1 0.00311910 0.08266337 0.83770745 1 0 0.456214 0 0.834858 0 0 0.427709 0 0.89352 0 0 0.439148 0 0.876936 0 0 0.308295 0.420172 0 0.90451 0
60
+ H H12 1 0.21900599 0.84507498 0.16170125 1 0 0.43505 0 0.870712 0 0 0.403655 0 0.93556 0 0 0.414709 0 0.919732 0 0 0.301836 0.39628 0 0.946205 0
61
+ H H13 1 0.78099033 0.15492725 0.83829754 1 0 0.434999 0 0.870801 0 0 0.403599 0 0.935657 0 0 0.414654 0 0.919828 0 0 0.301804 0.396221 0 0.946306 0
62
+ C C14 1 0.38184043 0.02640321 0.79288221 1 0 0.72312 0 3.816663 0 0 0.669556 0 4.120836 0 0 0.708327 0 4.106159 0 0 0.232767 0.644526 0 4.130026 0
63
+ C C15 1 0.61815538 0.97359632 0.20712085 1 0 0.723228 0 3.816588 0 0 0.669631 0 4.120747 0 0 0.708404 0 4.106066 0 0 0.232792 0.644601 0 4.12994 0
64
+ C C16 1 0.43920870 0.00771379 0.64343964 1 0 -0.054064 0 3.71211 0 0 -0.031249 0 3.942665 0 0 -0.036594 0 3.960904 0 0 -0.005116 -0.02757 0 3.929787 0
65
+ C C17 1 0.56078526 0.99228274 0.35656449 1 0 -0.054254 0 3.71231 0 0 -0.031306 0 3.942688 0 0 -0.036662 0 3.960946 0 0 -0.005156 -0.027627 0 3.929811 0
66
+ C C18 1 0.31992360 0.08150159 0.55773754 1 0 -0.057443 0 3.691857 0 0 -0.07943 0 3.935093 0 0 -0.080097 0 3.955075 0 0 -0.075001 -0.078332 0 3.921024 0
67
+ C C19 1 0.68006837 0.91849592 0.44226766 1 0 -0.057413 0 3.691859 0 0 -0.07942 0 3.935054 0 0 -0.080096 0 3.955032 0 0 -0.075004 -0.078323 0 3.920982 0
68
+ C C20 1 0.61995929 0.92684317 0.58431097 1 0 -0.055704 0 3.694099 0 0 -0.078811 0 3.94019 0 0 -0.07964 0 3.959717 0 0 -0.073013 -0.077925 0 3.926829 0
69
+ C C21 1 0.38003611 0.07315337 0.41569316 1 0 -0.055672 0 3.694203 0 0 -0.078816 0 3.940266 0 0 -0.079642 0 3.959791 0 0 -0.072958 -0.07793 0 3.926908 0
70
+ C C22 1 0.71447803 0.47834014 0.78242999 1 0 0.754988 0 3.787198 0 0 0.708473 0 4.072412 0 0 0.747173 0 4.057225 0 0 0.253521 0.683147 0 4.08189 0
71
+ C C23 1 0.28552042 0.52165348 0.21757092 1 0 0.75505 0 3.787619 0 0 0.708569 0 4.072751 0 0 0.747274 0 4.057551 0 0 0.253526 0.683245 0 4.082233 0
72
+ C C24 1 0.86163816 0.49020887 0.63625592 1 0 -0.07544 0 3.734406 0 0 -0.053829 0 3.962169 0 0 -0.060277 0 3.982836 0 0 -0.010789 -0.048658 0 3.947177 0
73
+ C C25 1 0.13835677 0.50979203 0.36374286 1 0 -0.075422 0 3.73449 0 0 -0.053811 0 3.962254 0 0 -0.060266 0 3.98292 0 0 -0.010734 -0.048639 0 3.947263 0
74
+ C C26 1 0.82712399 0.38049988 0.55270029 1 0 -0.057159 0 3.71036 0 0 -0.077513 0 3.953296 0 0 -0.077638 0 3.972819 0 0 -0.074971 -0.077515 0 3.939596 0
75
+ C C27 1 0.17287026 0.61950596 0.44729958 1 0 -0.057131 0 3.710433 0 0 -0.077519 0 3.953367 0 0 -0.077628 0 3.972898 0 0 -0.074976 -0.077529 0 3.939663 0
76
+ C C28 1 0.03535232 0.61040153 0.58292543 1 0 -0.060383 0 3.696211 0 0 -0.081361 0 3.940546 0 0 -0.082048 0 3.959809 0 0 -0.073811 -0.080388 0 3.92712 0
77
+ C C29 1 0.96464243 0.38960465 0.41707336 1 0 -0.060387 0 3.696261 0 0 -0.081396 0 3.940621 0 0 -0.082085 0 3.9599 0 0 -0.073887 -0.080421 0 3.927188 0
78
+ C C30 1 0.91674977 0.43378680 0.06069803 1 0 0.557034 0 3.93803 0 0 0.515415 0 4.241019 0 0 0.547204 0 4.231571 0 0 0.207492 0.494772 0 4.247373 0
79
+ C C31 1 0.08327916 0.56621989 0.93929539 1 0 0.557077 0 3.938276 0 0 0.515364 0 4.24132 0 0 0.547155 0 4.231874 0 0 0.20753 0.494721 0 4.247668 0
80
+ O O32 1 0.47895379 0.94979700 0.87593422 1 0 -0.761601 0 2.123174 0 0 -0.722306 0 2.392379 0 0 -0.752479 0 2.383272 0 0 -0.403318 -0.704673 0 2.401275 0
81
+ O O33 1 0.52104156 0.05020086 0.12406991 1 0 -0.761616 0 2.123208 0 0 -0.722308 0 2.392386 0 0 -0.752474 0 2.383266 0 0 -0.403325 -0.704675 0 2.401286 0
82
+ O O34 1 0.24103881 0.13393692 0.83430000 1 0 -0.732103 0 2.044606 0 0 -0.684447 0 2.28421 0 0 -0.712087 0 2.272674 0 0 -0.391342 -0.666678 0 2.292043 0
83
+ O O35 1 0.75895798 0.86606094 0.16570413 1 0 -0.732111 0 2.044498 0 0 -0.684458 0 2.284126 0 0 -0.712099 0 2.272588 0 0 -0.391318 -0.66669 0 2.291959 0
84
+ O O36 1 0.61620533 0.32440753 0.85229641 1 0 -0.739466 0 2.091971 0 0 -0.689103 0 2.335844 0 0 -0.717599 0 2.323892 0 0 -0.391367 -0.671197 0 2.344313 0
85
+ O O37 1 0.38379717 0.67558151 0.14770235 1 0 -0.739497 0 2.092064 0 0 -0.689147 0 2.335953 0 0 -0.717648 0 2.324 0 0 -0.391346 -0.671236 0 2.344399 0
86
+ O O38 1 0.69692147 0.61781172 0.83117861 1 0 -0.73618 0 2.146254 0 0 -0.701291 0 2.416347 0 0 -0.730559 0 2.40481 0 0 -0.412532 -0.683316 0 2.425325 0
87
+ O O39 1 0.30307775 0.38218684 0.16882338 1 0 -0.736214 0 2.146528 0 0 -0.701349 0 2.416614 0 0 -0.730616 0 2.405069 0 0 -0.412546 -0.683375 0 2.425592 0
88
+ O O40 1 0.96672295 0.27185506 0.10021630 1 0 -0.650698 0 2.053283 0 0 -0.612471 0 2.298403 0 0 -0.639137 0 2.290996 0 0 -0.386545 -0.59504 0 2.303428 0
89
+ O O41 1 0.03329801 0.72815270 0.89976964 1 0 -0.650743 0 2.053213 0 0 -0.612465 0 2.298333 0 0 -0.639136 0 2.290932 0 0 -0.386488 -0.595032 0 2.303355 0
90
+ O O42 1 0.74708756 0.49827169 0.10987942 1 0 -0.634732 0 2.06001 0 0 -0.604087 0 2.302189 0 0 -0.62869 0 2.294582 0 0 -0.375013 -0.588406 0 2.307784 0
91
+ O O43 1 0.25293186 0.50173636 0.89010973 1 0 -0.634608 0 2.060173 0 0 -0.603943 0 2.302369 0 0 -0.628543 0 2.29476 0 0 -0.375001 -0.588263 0 2.307963 0
92
+ O O44 1 0.13487644 0.95335944 0.15972055 1 0 -0.923926 0 1.902049 0 0 -0.887991 0 2.102214 0 0 -0.910203 0 2.069859 0 0 -0.671095 -0.874361 0 2.12458 0
93
+ O O45 1 0.86512086 0.04664112 0.84027930 1 0 -0.923911 0 1.902061 0 0 -0.887958 0 2.102219 0 0 -0.910173 0 2.069859 0 0 -0.671075 -0.874328 0 2.124586 0
qmof_database/relaxed_structures/qmof-96a0495.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH28C20(N5O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.13192810
5
+ _cell_length_b 9.03875404
6
+ _cell_length_c 17.65721632
7
+ _cell_angle_alpha 89.99981079
8
+ _cell_angle_beta 89.99984449
9
+ _cell_angle_gamma 110.85489306
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH28C20(N5O3)2
12
+ _chemical_formula_sum 'Cd2 H56 C40 N20 O12'
13
+ _cell_volume 1212.82093773
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 0.99999930 0.50000056 0.49999962 1 0 1.054805 0 1.755536 0 0 0.84897 0 2.200868 0 0 0.900708 0 2.15812 0 0 0.785714 0.812255 0 2.23022 0
49
+ Cd Cd1 1 0.99999826 0.99999655 0.00000250 1 0 1.054876 0 1.755502 0 0 0.84904 0 2.200823 0 0 0.900777 0 2.158076 0 0 0.785725 0.812323 0 2.230163 0
50
+ H H2 1 0.68399958 0.59478633 0.60150838 1 0 0.100167 0 0.963349 0 0 0.102075 0 1.039569 0 0 0.104717 0 1.036247 0 0 0.132081 0.100225 0 1.041903 0
51
+ H H3 1 0.31599573 0.90521349 0.10151108 1 0 0.10014 0 0.963389 0 0 0.102067 0 1.039579 0 0 0.104711 0 1.036252 0 0 0.132064 0.100217 0 1.041915 0
52
+ H H4 1 0.31599841 0.40522320 0.39849036 1 0 0.100094 0 0.963416 0 0 0.10202 0 1.039611 0 0 0.104661 0 1.03629 0 0 0.132053 0.100173 0 1.041944 0
53
+ H H5 1 0.68400166 0.09477591 0.89848936 1 0 0.100123 0 0.963384 0 0 0.102046 0 1.03958 0 0 0.10469 0 1.036257 0 0 0.132075 0.100199 0 1.041912 0
54
+ H H6 1 0.17394288 0.60109027 0.68328886 1 0 0.108425 0 0.983002 0 0 0.116073 0 1.04684 0 0 0.118928 0 1.045031 0 0 0.111439 0.113941 0 1.048313 0
55
+ H H7 1 0.82605088 0.89890995 0.18329489 1 0 0.108445 0 0.982819 0 0 0.116042 0 1.046729 0 0 0.118893 0 1.044926 0 0 0.111405 0.113903 0 1.048206 0
56
+ H H8 1 0.82605510 0.39891926 0.31670819 1 0 0.108391 0 0.98304 0 0 0.116079 0 1.046832 0 0 0.118898 0 1.045065 0 0 0.111413 0.113945 0 1.048311 0
57
+ H H9 1 0.17394781 0.10108892 0.81671008 1 0 0.108373 0 0.983079 0 0 0.116037 0 1.046889 0 0 0.11889 0 1.045083 0 0 0.111433 0.113904 0 1.048357 0
58
+ H H10 1 0.01151335 0.72612655 0.79414041 1 0 0.115221 0 0.986347 0 0 0.121802 0 1.052289 0 0 0.124061 0 1.052198 0 0 0.120001 0.120138 0 1.052569 0
59
+ H H11 1 0.98848689 0.77387616 0.29414702 1 0 0.115203 0 0.986336 0 0 0.121803 0 1.052273 0 0 0.124058 0 1.052193 0 0 0.120009 0.120134 0 1.052554 0
60
+ H H12 1 0.98848428 0.27387588 0.20585833 1 0 0.115245 0 0.986322 0 0 0.121861 0 1.05223 0 0 0.124119 0 1.05214 0 0 0.12005 0.12019 0 1.05252 0
61
+ H H13 1 0.01152088 0.22612390 0.70585908 1 0 0.115226 0 0.986376 0 0 0.121816 0 1.052305 0 0 0.124074 0 1.052213 0 0 0.120016 0.120149 0 1.052592 0
62
+ H H14 1 0.30819937 0.85218621 0.92972548 1 0 0.097003 0 0.975689 0 0 0.10194 0 1.046738 0 0 0.104859 0 1.042909 0 0 0.12851 0.099703 0 1.04956 0
63
+ H H15 1 0.69179769 0.64781047 0.42972191 1 0 0.096931 0 0.975732 0 0 0.101878 0 1.046772 0 0 0.104796 0 1.042944 0 0 0.128462 0.099631 0 1.049613 0
64
+ H H16 1 0.69179791 0.14780912 0.07027666 1 0 0.09695 0 0.975743 0 0 0.101897 0 1.046781 0 0 0.104815 0 1.042953 0 0 0.128475 0.099654 0 1.049617 0
65
+ H H17 1 0.30820592 0.35218840 0.57027626 1 0 0.096996 0 0.975681 0 0 0.101888 0 1.04679 0 0 0.104807 0 1.042962 0 0 0.128465 0.099645 0 1.049622 0
66
+ H H18 1 0.76269746 0.61079454 0.95359553 1 0 0.113609 0 0.966134 0 0 0.121631 0 1.029335 0 0 0.124637 0 1.026836 0 0 0.116781 0.119418 0 1.031294 0
67
+ H H19 1 0.23729831 0.88920547 0.45359665 1 0 0.11359 0 0.966193 0 0 0.121655 0 1.029335 0 0 0.12466 0 1.026836 0 0 0.116792 0.119436 0 1.031302 0
68
+ H H20 1 0.23729877 0.38920434 0.04640208 1 0 0.113603 0 0.966116 0 0 0.12165 0 1.029279 0 0 0.124655 0 1.02678 0 0 0.1168 0.119432 0 1.031249 0
69
+ H H21 1 0.76270360 0.11079222 0.54640379 1 0 0.113602 0 0.966212 0 0 0.121681 0 1.029329 0 0 0.124685 0 1.026831 0 0 0.116785 0.11946 0 1.031298 0
70
+ H H22 1 0.91306564 0.40109866 0.89691907 1 0 0.111345 0 0.980187 0 0 0.11795 0 1.048022 0 0 0.120295 0 1.047438 0 0 0.117676 0.116202 0 1.048506 0
71
+ H H23 1 0.08692847 0.09890402 0.39692370 1 0 0.111381 0 0.980101 0 0 0.118033 0 1.047877 0 0 0.120379 0 1.047291 0 0 0.117706 0.116278 0 1.048359 0
72
+ H H24 1 0.08692889 0.59889903 0.10307854 1 0 0.111368 0 0.980162 0 0 0.118007 0 1.047959 0 0 0.120352 0 1.047375 0 0 0.117689 0.116256 0 1.048442 0
73
+ H H25 1 0.91307560 0.90109604 0.60307674 1 0 0.111406 0 0.980115 0 0 0.118054 0 1.04789 0 0 0.1204 0 1.047307 0 0 0.117703 0.116303 0 1.048371 0
74
+ H H26 1 0.21273546 0.43909248 0.84500529 1 0 0.068481 0 0.938068 0 0 0.085178 0 1.00021 0 0 0.085478 0 1.001335 0 0 0.104756 0.084759 0 0.999722 0
75
+ H H27 1 0.78726408 0.06091070 0.34500627 1 0 0.068505 0 0.938184 0 0 0.08521 0 1.000306 0 0 0.085509 0 1.001432 0 0 0.104815 0.084791 0 0.999813 0
76
+ H H28 1 0.78726229 0.56090402 0.15499515 1 0 0.068467 0 0.938087 0 0 0.085176 0 1.000237 0 0 0.085476 0 1.00136 0 0 0.104758 0.084754 0 0.999744 0
77
+ H H29 1 0.21273970 0.93909173 0.65499473 1 0 0.068459 0 0.93817 0 0 0.08517 0 1.000293 0 0 0.085471 0 1.001413 0 0 0.104788 0.084748 0 0.999801 0
78
+ H H30 1 0.34595180 0.51321645 0.92654291 1 0 0.085116 0 0.931112 0 0 0.095885 0 1.001666 0 0 0.096987 0 1.000412 0 0 0.108782 0.095033 0 1.00251 0
79
+ H H31 1 0.65404253 0.98678263 0.42654278 1 0 0.085071 0 0.931189 0 0 0.095848 0 1.00176 0 0 0.096949 0 1.000509 0 0 0.108764 0.094994 0 1.002603 0
80
+ H H32 1 0.65404765 0.48678124 0.07345810 1 0 0.085089 0 0.931115 0 0 0.095868 0 1.001698 0 0 0.096967 0 1.000449 0 0 0.108776 0.095012 0 1.002545 0
81
+ H H33 1 0.34595768 0.01321388 0.57345766 1 0 0.085103 0 0.931181 0 0 0.095873 0 1.001746 0 0 0.096951 0 1.000521 0 0 0.108783 0.095018 0 1.00259 0
82
+ H H34 1 0.49865585 0.76814700 0.86522149 1 0 0.074353 0 0.944236 0 0 0.090346 0 1.00976 0 0 0.091169 0 1.009899 0 0 0.092734 0.089634 0 1.009808 0
83
+ H H35 1 0.50134646 0.73185266 0.36521915 1 0 0.074411 0 0.94424 0 0 0.090353 0 1.009796 0 0 0.091175 0 1.009941 0 0 0.092748 0.089641 0 1.009852 0
84
+ H H36 1 0.50134009 0.23185424 0.13477951 1 0 0.074391 0 0.944251 0 0 0.090345 0 1.009807 0 0 0.091169 0 1.00995 0 0 0.092714 0.08963 0 1.009864 0
85
+ H H37 1 0.49865990 0.26814384 0.63477846 1 0 0.07438 0 0.944253 0 0 0.090379 0 1.00976 0 0 0.091204 0 1.009896 0 0 0.092741 0.089666 0 1.009813 0
86
+ H H38 1 0.35468000 0.71608142 0.78623296 1 0 0.062759 0 0.941668 0 0 0.082314 0 1.002465 0 0 0.08274 0 1.003382 0 0 0.090663 0.081963 0 1.001888 0
87
+ H H39 1 0.64532389 0.78392728 0.28623035 1 0 0.062757 0 0.941693 0 0 0.082313 0 1.00247 0 0 0.082739 0 1.003386 0 0 0.090656 0.081963 0 1.001893 0
88
+ H H40 1 0.64531377 0.28391745 0.21376861 1 0 0.062762 0 0.941687 0 0 0.082346 0 1.00244 0 0 0.082776 0 1.003353 0 0 0.090676 0.081996 0 1.001862 0
89
+ H H41 1 0.35468575 0.21607751 0.71376669 1 0 0.062797 0 0.94174 0 0 0.082325 0 1.002548 0 0 0.082744 0 1.003468 0 0 0.090681 0.081974 0 1.001972 0
90
+ H H42 1 0.60890003 0.54848019 0.83226001 1 0 0.078236 0 0.946534 0 0 0.095072 0 1.010266 0 0 0.095787 0 1.011059 0 0 0.093328 0.094387 0 1.009998 0
91
+ H H43 1 0.39110201 0.95152453 0.33226197 1 0 0.078259 0 0.946532 0 0 0.095095 0 1.010275 0 0 0.095807 0 1.011067 0 0 0.093326 0.094409 0 1.010008 0
92
+ H H44 1 0.39110053 0.45152342 0.16773816 1 0 0.07822 0 0.946539 0 0 0.095051 0 1.010294 0 0 0.095766 0 1.011086 0 0 0.093309 0.094367 0 1.010025 0
93
+ H H45 1 0.60889990 0.04847316 0.66773790 1 0 0.078201 0 0.946552 0 0 0.095051 0 1.010287 0 0 0.095765 0 1.011082 0 0 0.093299 0.094363 0 1.010022 0
94
+ H H46 1 0.47113052 0.50443965 0.75102933 1 0 0.071919 0 0.932832 0 0 0.092268 0 0.99036 0 0 0.092764 0 0.991164 0 0 0.092123 0.091766 0 0.990044 0
95
+ H H47 1 0.52886786 0.99556702 0.25102934 1 0 0.071903 0 0.932786 0 0 0.092249 0 0.990327 0 0 0.092743 0 0.991133 0 0 0.092103 0.09175 0 0.990004 0
96
+ H H48 1 0.52886806 0.49556514 0.24896941 1 0 0.071913 0 0.932784 0 0 0.092265 0 0.990313 0 0 0.092757 0 0.991123 0 0 0.092129 0.091766 0 0.989995 0
97
+ H H49 1 0.47113253 0.00443303 0.74896997 1 0 0.071883 0 0.932796 0 0 0.092241 0 0.990336 0 0 0.092736 0 0.991141 0 0 0.092103 0.09174 0 0.990012 0
98
+ H H50 1 0.62013700 0.77521318 0.70074531 1 0 0.081265 0 0.94688 0 0 0.089422 0 1.022666 0 0 0.09131 0 1.020433 0 0 0.109952 0.08777 0 1.02472 0
99
+ H H51 1 0.37986339 0.72479160 0.20074710 1 0 0.081306 0 0.946834 0 0 0.089466 0 1.022639 0 0 0.091356 0 1.020403 0 0 0.109982 0.087817 0 1.024688 0
100
+ H H52 1 0.37985818 0.22478924 0.29925343 1 0 0.081312 0 0.946842 0 0 0.08943 0 1.022662 0 0 0.091317 0 1.020428 0 0 0.109964 0.087781 0 1.024714 0
101
+ H H53 1 0.62014022 0.27520727 0.79925277 1 0 0.081343 0 0.94683 0 0 0.089461 0 1.022632 0 0 0.091352 0 1.020391 0 0 0.109988 0.087812 0 1.024684 0
102
+ H H54 1 0.75717527 0.82809378 0.78270091 1 0 0.078434 0 0.934834 0 0 0.093533 0 0.99738 0 0 0.093738 0 0.998836 0 0 0.10866 0.093237 0 0.996672 0
103
+ H H55 1 0.24282971 0.67191141 0.28270466 1 0 0.078352 0 0.934947 0 0 0.09353 0 0.997398 0 0 0.093721 0 0.998884 0 0 0.108659 0.093234 0 0.996699 0
104
+ H H56 1 0.24281932 0.17191339 0.21729726 1 0 0.078371 0 0.934933 0 0 0.093535 0 0.997353 0 0 0.093726 0 0.998837 0 0 0.108691 0.09324 0 0.996649 0
105
+ H H57 1 0.75717911 0.32808509 0.71729578 1 0 0.078357 0 0.934915 0 0 0.09352 0 0.99734 0 0 0.093711 0 0.998824 0 0 0.108689 0.093224 0 0.996642 0
106
+ C C58 1 0.79730586 0.61142979 0.63743015 1 0 0.149967 0 3.66611 0 0 0.089902 0 3.938537 0 0 0.103269 0 3.951014 0 0 0.133359 0.081456 0 3.929832 0
107
+ C C59 1 0.20268957 0.88857087 0.13743188 1 0 0.150103 0 3.66607 0 0 0.090015 0 3.938492 0 0 0.103385 0 3.95097 0 0 0.133378 0.081561 0 3.929798 0
108
+ C C60 1 0.20269412 0.38857855 0.36256915 1 0 0.150218 0 3.666111 0 0 0.090138 0 3.938529 0 0 0.103508 0 3.951006 0 0 0.133457 0.081685 0 3.929831 0
109
+ C C61 1 0.79730923 0.11142209 0.86256912 1 0 0.15025 0 3.666157 0 0 0.090169 0 3.938565 0 0 0.103539 0 3.951042 0 0 0.133459 0.081714 0 3.929865 0
110
+ C C62 1 0.04782204 0.61686568 0.68340276 1 0 -0.021501 0 3.777055 0 0 -0.056734 0 4.050424 0 0 -0.055018 0 4.069193 0 0 -0.015881 -0.057768 0 4.037819 0
111
+ C C63 1 0.95217863 0.88313336 0.18340866 1 0 -0.021328 0 3.776772 0 0 -0.056493 0 4.050128 0 0 -0.054774 0 4.0689 0 0 -0.015812 -0.057515 0 4.03751 0
112
+ C C64 1 0.95217993 0.38314149 0.31659429 1 0 -0.021358 0 3.777161 0 0 -0.056599 0 4.050498 0 0 -0.054855 0 4.06929 0 0 -0.015792 -0.057631 0 4.037884 0
113
+ C C65 1 0.04782726 0.11686196 0.81659575 1 0 -0.021288 0 3.77703 0 0 -0.056501 0 4.050345 0 0 -0.054778 0 4.069113 0 0 -0.015806 -0.057527 0 4.037727 0
114
+ C C66 1 0.97041471 0.67920047 0.73803475 1 0 -0.077033 0 3.693026 0 0 -0.1171 0 3.955303 0 0 -0.114944 0 3.973556 0 0 -0.00433 -0.118541 0 3.943778 0
115
+ C C67 1 0.02958285 0.82080395 0.23803624 1 0 -0.077065 0 3.693177 0 0 -0.117196 0 3.955472 0 0 -0.11504 0 3.973722 0 0 -0.004401 -0.11864 0 3.94395 0
116
+ C C68 1 0.02958281 0.32080787 0.26196569 1 0 -0.077141 0 3.693294 0 0 -0.117268 0 3.955589 0 0 -0.115112 0 3.973835 0 0 -0.004463 -0.118705 0 3.944055 0
117
+ C C69 1 0.97042245 0.17919610 0.76196363 1 0 -0.077189 0 3.69321 0 0 -0.117306 0 3.955532 0 0 -0.115149 0 3.973783 0 0 -0.004466 -0.118749 0 3.944013 0
118
+ C C70 1 0.18075971 0.75787417 0.93009093 1 0 0.149892 0 3.675474 0 0 0.088086 0 3.94529 0 0 0.101305 0 3.958663 0 0 0.12908 0.079509 0 3.935997 0
119
+ C C71 1 0.81923611 0.74212251 0.43008931 1 0 0.149952 0 3.675504 0 0 0.088143 0 3.94532 0 0 0.10136 0 3.958698 0 0 0.129147 0.079569 0 3.936031 0
120
+ C C72 1 0.81923711 0.24211997 0.06991008 1 0 0.15003 0 3.675622 0 0 0.088191 0 3.945472 0 0 0.101411 0 3.958849 0 0 0.129189 0.07961 0 3.936179 0
121
+ C C73 1 0.18076673 0.25787755 0.56990943 1 0 0.149894 0 3.675484 0 0 0.088109 0 3.945342 0 0 0.101325 0 3.958719 0 0 0.129144 0.079533 0 3.936051 0
122
+ C C74 1 0.89851682 0.62941745 0.94020713 1 0 -0.005415 0 3.74893 0 0 -0.04126 0 4.020202 0 0 -0.038944 0 4.038893 0 0 -0.011372 -0.042736 0 4.007498 0
123
+ C C75 1 0.10147832 0.87058386 0.44020902 1 0 -0.005345 0 3.748967 0 0 -0.041219 0 4.020222 0 0 -0.038902 0 4.038913 0 0 -0.01138 -0.042697 0 4.00752 0
124
+ C C76 1 0.10147941 0.37058143 0.05979048 1 0 -0.005292 0 3.748825 0 0 -0.041141 0 4.02007 0 0 -0.038824 0 4.03876 0 0 -0.011344 -0.042617 0 4.007371 0
125
+ C C77 1 0.89852499 0.12941738 0.55979142 1 0 -0.005428 0 3.748919 0 0 -0.041302 0 4.020152 0 0 -0.038989 0 4.038847 0 0 -0.011418 -0.04277 0 4.007441 0
126
+ C C78 1 0.97122078 0.52501883 0.91179046 1 0 -0.059394 0 3.682959 0 0 -0.101306 0 3.948166 0 0 -0.09928 0 3.966841 0 0 -0.002209 -0.102438 0 3.935554 0
127
+ C C79 1 0.02877493 0.97498039 0.41179397 1 0 -0.059589 0 3.683082 0 0 -0.101535 0 3.948273 0 0 -0.099508 0 3.966941 0 0 -0.00232 -0.102659 0 3.935642 0
128
+ C C80 1 0.02877528 0.47497649 0.08820771 1 0 -0.059634 0 3.683083 0 0 -0.101587 0 3.948308 0 0 -0.099565 0 3.966994 0 0 -0.002375 -0.102714 0 3.935685 0
129
+ C C81 1 0.97123084 0.02502085 0.58820817 1 0 -0.059609 0 3.682877 0 0 -0.101553 0 3.948095 0 0 -0.099533 0 3.966783 0 0 -0.002273 -0.102685 0 3.93547 0
130
+ C C82 1 0.28275483 0.54653656 0.87769717 1 0 0.008604 0 3.603424 0 0 -0.054025 0 3.859927 0 0 -0.049901 0 3.871518 0 0 -0.052927 -0.056598 0 3.851851 0
131
+ C C83 1 0.71724507 0.95346653 0.37769645 1 0 0.008596 0 3.603639 0 0 -0.054044 0 3.860091 0 0 -0.049923 0 3.871688 0 0 -0.052988 -0.056615 0 3.852009 0
132
+ C C84 1 0.71724509 0.45346231 0.12230440 1 0 0.008677 0 3.603433 0 0 -0.054028 0 3.860003 0 0 -0.049899 0 3.871594 0 0 -0.052967 -0.056592 0 3.851907 0
133
+ C C85 1 0.28275947 0.04653471 0.62230512 1 0 0.00861 0 3.603704 0 0 -0.054023 0 3.860158 0 0 -0.049885 0 3.871749 0 0 -0.052986 -0.056591 0 3.852069 0
134
+ C C86 1 0.42076085 0.66846601 0.82919046 1 0 -0.122116 0 3.681594 0 0 -0.161722 0 3.941427 0 0 -0.163128 0 3.95534 0 0 -0.161687 -0.160471 0 3.93153 0
135
+ C C87 1 0.57924122 0.83153874 0.32918899 1 0 -0.122227 0 3.681655 0 0 -0.161767 0 3.941443 0 0 -0.16317 0 3.955345 0 0 -0.161697 -0.16052 0 3.931556 0
136
+ C C88 1 0.57923538 0.33153287 0.17080884 1 0 -0.122271 0 3.681637 0 0 -0.16184 0 3.941471 0 0 -0.163248 0 3.955379 0 0 -0.161693 -0.16059 0 3.931578 0
137
+ C C89 1 0.42076181 0.16846487 0.67081032 1 0 -0.122237 0 3.681665 0 0 -0.161824 0 3.941505 0 0 -0.163224 0 3.955408 0 0 -0.161717 -0.160573 0 3.931614 0
138
+ C C90 1 0.54507783 0.59982474 0.79013672 1 0 -0.122365 0 3.671949 0 0 -0.163518 0 3.929412 0 0 -0.165065 0 3.943208 0 0 -0.16297 -0.16219 0 3.919853 0
139
+ C C91 1 0.45492262 0.90018156 0.29013699 1 0 -0.122341 0 3.671869 0 0 -0.163517 0 3.929368 0 0 -0.165061 0 3.943159 0 0 -0.162933 -0.162185 0 3.919806 0
140
+ C C92 1 0.45492074 0.40018006 0.20986202 1 0 -0.122256 0 3.671776 0 0 -0.16344 0 3.929244 0 0 -0.164988 0 3.943037 0 0 -0.162929 -0.162112 0 3.919686 0
141
+ C C93 1 0.54507975 0.09981731 0.70986288 1 0 -0.12225 0 3.671723 0 0 -0.163477 0 3.92925 0 0 -0.165025 0 3.943037 0 0 -0.162917 -0.162144 0 3.919685 0
142
+ C C94 1 0.68352335 0.72974027 0.74529877 1 0 -0.002088 0 3.617821 0 0 -0.064026 0 3.877402 0 0 -0.059734 0 3.888038 0 0 -0.054634 -0.06667 0 3.870186 0
143
+ C C95 1 0.31647784 0.77026408 0.24530226 1 0 -0.001945 0 3.617748 0 0 -0.063968 0 3.877395 0 0 -0.059671 0 3.88801 0 0 -0.054695 -0.066624 0 3.870192 0
144
+ C C96 1 0.31647200 0.27026570 0.25469997 1 0 -0.002058 0 3.617889 0 0 -0.063954 0 3.877424 0 0 -0.05965 0 3.888031 0 0 -0.054688 -0.066606 0 3.870217 0
145
+ C C97 1 0.68352805 0.22973123 0.75469875 1 0 -0.002003 0 3.617828 0 0 -0.063884 0 3.877382 0 0 -0.059578 0 3.887984 0 0 -0.054673 -0.066538 0 3.870178 0
146
+ N N98 1 0.93874624 0.57574874 0.62086293 1 0 -0.385171 0 3.24908 0 0 -0.312332 0 3.534881 0 0 -0.332535 0 3.552362 0 0 -0.360362 -0.298412 0 3.522222 0
147
+ N N99 1 0.06124965 0.92424970 0.12086591 1 0 -0.385333 0 3.24901 0 0 -0.312508 0 3.534852 0 0 -0.332712 0 3.552329 0 0 -0.360398 -0.298594 0 3.522195 0
148
+ N N100 1 0.06125374 0.42425960 0.37913524 1 0 -0.385326 0 3.249097 0 0 -0.312498 0 3.534944 0 0 -0.332702 0 3.552414 0 0 -0.360434 -0.298575 0 3.522282 0
149
+ N N101 1 0.93874623 0.07574206 0.87913736 1 0 -0.385351 0 3.249031 0 0 -0.312517 0 3.534852 0 0 -0.332723 0 3.552332 0 0 -0.360441 -0.298596 0 3.522188 0
150
+ N N102 1 0.81210987 0.67501261 0.70802559 1 0 -0.060232 0 3.570565 0 0 0.03609 0 3.785769 0 0 0.021311 0 3.812085 0 0 -0.2445 0.045615 0 3.768045 0
151
+ N N103 1 0.18788828 0.82498974 0.20802858 1 0 -0.060414 0 3.570452 0 0 0.035972 0 3.785647 0 0 0.02119 0 3.811959 0 0 -0.244429 0.045504 0 3.767922 0
152
+ N N104 1 0.18788841 0.32499455 0.29197372 1 0 -0.060385 0 3.570654 0 0 0.035942 0 3.785851 0 0 0.02116 0 3.812163 0 0 -0.244475 0.04547 0 3.768127 0
153
+ N N105 1 0.81211175 0.17500321 0.79197412 1 0 -0.06046 0 3.570623 0 0 0.035877 0 3.785817 0 0 0.021091 0 3.81213 0 0 -0.244503 0.045407 0 3.768095 0
154
+ N N106 1 0.03072633 0.77442461 0.95113113 1 0 -0.3967 0 3.276504 0 0 -0.318147 0 3.561188 0 0 -0.339591 0 3.579958 0 0 -0.364623 -0.303311 0 3.547839 0
155
+ N N107 1 0.96927023 0.72557423 0.45112935 1 0 -0.396669 0 3.276385 0 0 -0.318105 0 3.561042 0 0 -0.339551 0 3.579815 0 0 -0.364601 -0.303273 0 3.547701 0
156
+ N N108 1 0.96927066 0.22557308 0.04886931 1 0 -0.39674 0 3.276431 0 0 -0.318184 0 3.561124 0 0 -0.339629 0 3.579895 0 0 -0.364643 -0.303349 0 3.54778 0
157
+ N N109 1 0.03073262 0.27442583 0.54886996 1 0 -0.396634 0 3.276454 0 0 -0.318067 0 3.561109 0 0 -0.339512 0 3.579884 0 0 -0.364589 -0.30324 0 3.547768 0
158
+ N N110 1 0.14968868 0.60811604 0.90540202 1 0 -0.070428 0 3.576909 0 0 0.027827 0 3.790497 0 0 0.012674 0 3.818074 0 0 -0.244666 0.037701 0 3.771827 0
159
+ N N111 1 0.85030662 0.89188205 0.40540294 1 0 -0.0703 0 3.57683 0 0 0.027936 0 3.790448 0 0 0.012784 0 3.818025 0 0 -0.244629 0.037812 0 3.771768 0
160
+ N N112 1 0.85030690 0.39187809 0.09459842 1 0 -0.070364 0 3.576834 0 0 0.027926 0 3.79044 0 0 0.012771 0 3.818018 0 0 -0.244588 0.037806 0 3.771758 0
161
+ N N113 1 0.14969576 0.10811682 0.59459807 1 0 -0.070262 0 3.576676 0 0 0.027972 0 3.790293 0 0 0.012823 0 3.817861 0 0 -0.244629 0.03785 0 3.771613 0
162
+ N N114 1 0.57320997 0.30057439 0.44720578 1 0 0.687443 0 4.164699 0 0 0.719948 0 4.457325 0 0 0.747764 0 4.463074 0 0 0.095577 0.701264 0 4.452987 0
163
+ N N115 1 0.42678547 0.19942308 0.94720436 1 0 0.687402 0 4.164511 0 0 0.720033 0 4.45706 0 0 0.747853 0 4.462785 0 0 0.095474 0.70135 0 4.452724 0
164
+ N N116 1 0.42679352 0.69943041 0.55279296 1 0 0.687129 0 4.1644 0 0 0.719524 0 4.457194 0 0 0.747333 0 4.462957 0 0 0.0954 0.700846 0 4.452851 0
165
+ N N117 1 0.57321304 0.80057224 0.05279664 1 0 0.687331 0 4.164325 0 0 0.720027 0 4.456796 0 0 0.747835 0 4.462545 0 0 0.095436 0.701339 0 4.452464 0
166
+ O O118 1 0.44562697 0.17121542 0.44610727 1 0 -0.451541 0 1.736212 0 0 -0.447102 0 1.954925 0 0 -0.459513 0 1.948999 0 0 -0.186179 -0.438475 0 1.958897 0
167
+ O O119 1 0.55436895 0.32878324 0.94610604 1 0 -0.451503 0 1.736093 0 0 -0.447128 0 1.954759 0 0 -0.459557 0 1.948853 0 0 -0.186155 -0.438498 0 1.958731 0
168
+ O O120 1 0.55438419 0.82878701 0.55388581 1 0 -0.451286 0 1.735845 0 0 -0.446889 0 1.954687 0 0 -0.459286 0 1.948752 0 0 -0.186028 -0.438259 0 1.958653 0
169
+ O O121 1 0.44561961 0.67121800 0.05389213 1 0 -0.451364 0 1.735886 0 0 -0.447064 0 1.954614 0 0 -0.459474 0 1.948693 0 0 -0.186066 -0.438435 0 1.958585 0
170
+ O O122 1 0.60071392 0.39696996 0.39226667 1 0 -0.490078 0 1.762168 0 0 -0.475029 0 1.973864 0 0 -0.489421 0 1.967528 0 0 -0.198859 -0.464979 0 1.977999 0
171
+ O O123 1 0.39927960 0.10302803 0.89226715 1 0 -0.489985 0 1.76214 0 0 -0.474945 0 1.973749 0 0 -0.489358 0 1.967439 0 0 -0.198756 -0.464903 0 1.977884 0
172
+ O O124 1 0.39929098 0.60303838 0.60773377 1 0 -0.490079 0 1.762281 0 0 -0.474884 0 1.9739 0 0 -0.489283 0 1.967573 0 0 -0.198805 -0.464835 0 1.978027 0
173
+ O O125 1 0.60072489 0.89696374 0.10773725 1 0 -0.490129 0 1.762211 0 0 -0.475067 0 1.973783 0 0 -0.489461 0 1.967451 0 0 -0.198817 -0.465015 0 1.977912 0
174
+ O O126 1 0.67568089 0.33669026 0.50510043 1 0 -0.505544 0 1.765628 0 0 -0.479546 0 1.996995 0 0 -0.497071 0 1.988174 0 0 -0.213142 -0.467265 0 2.00289 0
175
+ O O127 1 0.32431544 0.16330907 0.00509956 1 0 -0.505655 0 1.765619 0 0 -0.47967 0 1.996899 0 0 -0.497192 0 1.988075 0 0 -0.213171 -0.467387 0 2.002796 0
176
+ O O128 1 0.32431616 0.66331690 0.49490058 1 0 -0.505492 0 1.765578 0 0 -0.479462 0 1.996962 0 0 -0.496985 0 1.988142 0 0 -0.21317 -0.467183 0 2.002861 0
177
+ O O129 1 0.67568261 0.83668507 0.99490145 1 0 -0.505594 0 1.765555 0 0 -0.479638 0 1.996834 0 0 -0.49716 0 1.988015 0 0 -0.21316 -0.467358 0 2.002733 0
qmof_database/relaxed_structures/qmof-9828c87.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BaH12C8S2N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.08903924
5
+ _cell_length_b 9.24405256
6
+ _cell_length_c 10.18594045
7
+ _cell_angle_alpha 105.47561077
8
+ _cell_angle_beta 97.88059161
9
+ _cell_angle_gamma 104.25766152
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BaH12C8S2N4O7
12
+ _chemical_formula_sum 'Ba2 H24 C16 S4 N8 O14'
13
+ _cell_volume 780.31112254
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
+ Ba Ba0 1 0.19347440 0.48788201 0.63620252 1 0 1.610206 0 1.113488 0 0 1.461617 0 1.502716 0 0 1.500316 0 1.460158 0 0 0.850103 1.433282 0 1.532744 0
49
+ Ba Ba1 1 0.80653001 0.51211796 0.36379901 1 0 1.610229 0 1.113441 0 0 1.461622 0 1.50272 0 0 1.50032 0 1.460161 0 0 0.850124 1.433287 0 1.53275 0
50
+ H H2 1 0.40388597 0.56365670 0.98378165 1 0 0.321766 0 0.927491 0 0 0.296527 0 0.997686 0 0 0.307199 0 0.988659 0 0 0.308117 0.289115 0 1.003978 0
51
+ H H3 1 0.59611638 0.43633973 0.01621581 1 0 0.321807 0 0.927529 0 0 0.296509 0 0.997782 0 0 0.307208 0 0.988732 0 0 0.308126 0.289097 0 1.004076 0
52
+ H H4 1 0.07054523 0.68383862 0.19082968 1 0 0.322327 0 0.921891 0 0 0.296482 0 0.994489 0 0 0.307084 0 0.985252 0 0 0.307131 0.289117 0 1.000754 0
53
+ H H5 1 0.92946508 0.31616610 0.80916691 1 0 0.322269 0 0.921806 0 0 0.296441 0 0.994422 0 0 0.307036 0 0.985169 0 0 0.307091 0.289095 0 1.000682 0
54
+ H H6 1 0.37974013 0.48052548 0.36997687 1 0 0.146761 0 0.982908 0 0 0.157081 0 1.042702 0 0 0.16229 0 1.040458 0 0 0.119011 0.153286 0 1.044972 0
55
+ H H7 1 0.62025715 0.51947673 0.63002324 1 0 0.146768 0 0.982831 0 0 0.157065 0 1.042654 0 0 0.162275 0 1.040407 0 0 0.118994 0.153272 0 1.044932 0
56
+ H H8 1 0.05551764 0.23561984 0.99602437 1 0 0.2889 0 0.933497 0 0 0.263512 0 1.014456 0 0 0.272705 0 1.007523 0 0 0.282665 0.257161 0 1.01938 0
57
+ H H9 1 0.94448016 0.76438472 0.00398423 1 0 0.288851 0 0.933589 0 0 0.263477 0 1.014527 0 0 0.272668 0 1.007593 0 0 0.282668 0.257123 0 1.019457 0
58
+ H H10 1 0.40032603 0.03089287 0.05724702 1 0 0.329346 0 0.916037 0 0 0.301618 0 0.989051 0 0 0.312203 0 0.980083 0 0 0.304566 0.294068 0 0.995718 0
59
+ H H11 1 0.59967726 0.96911059 0.94274832 1 0 0.329345 0 0.916002 0 0 0.301588 0 0.989056 0 0 0.31217 0 0.980095 0 0 0.304543 0.294039 0 0.995728 0
60
+ H H12 1 0.30910391 0.14241447 0.68175684 1 0 0.161246 0 0.956464 0 0 0.169627 0 1.016472 0 0 0.175369 0 1.013367 0 0 0.113103 0.165821 0 1.018395 0
61
+ H H13 1 0.69087422 0.85757460 0.31823263 1 0 0.161281 0 0.956526 0 0 0.169603 0 1.016583 0 0 0.175341 0 1.013475 0 0 0.113093 0.165798 0 1.018508 0
62
+ H H14 1 0.90969224 0.17130645 0.37733667 1 0 0.411887 0 0.84198 0 0 0.392192 0 0.903521 0 0 0.400504 0 0.89422 0 0 0.319465 0.386058 0 0.910397 0
63
+ H H15 1 0.09031626 0.82869240 0.62266712 1 0 0.411851 0 0.842051 0 0 0.392161 0 0.903573 0 0 0.400473 0 0.89427 0 0 0.319475 0.386033 0 0.910443 0
64
+ H H16 1 0.02577617 0.23134407 0.29198586 1 0 0.380713 0 0.93365 0 0 0.349948 0 1.00428 0 0 0.360345 0 0.989473 0 0 0.266041 0.342553 0 1.014873 0
65
+ H H17 1 0.97423024 0.76865125 0.70801582 1 0 0.380766 0 0.93356 0 0 0.349997 0 1.004202 0 0 0.360394 0 0.989399 0 0 0.266077 0.342601 0 1.014799 0
66
+ H H18 1 0.44541441 0.27797009 0.48357491 1 0 0.425342 0 0.873817 0 0 0.39648 0 0.934946 0 0 0.406804 0 0.919831 0 0 0.291019 0.3892 0 0.945536 0
67
+ H H19 1 0.55458859 0.72202518 0.51643023 1 0 0.425408 0 0.873721 0 0 0.396508 0 0.934926 0 0 0.406836 0 0.919802 0 0 0.291026 0.389228 0 0.945511 0
68
+ H H20 1 0.28207362 0.22887126 0.39415203 1 0 0.380547 0 0.941707 0 0 0.354344 0 1.000987 0 0 0.364231 0 0.986542 0 0 0.263864 0.347613 0 1.010955 0
69
+ H H21 1 0.71792986 0.77112987 0.60585751 1 0 0.380522 0 0.941756 0 0 0.354296 0 1.001074 0 0 0.364183 0 0.986626 0 0 0.26384 0.347562 0 1.011038 0
70
+ H H22 1 0.43213992 0.86437314 0.68416256 1 0 0.431238 0 0.871725 0 0 0.396258 0 0.941101 0 0 0.40763 0 0.924534 0 0 0.291435 0.388246 0 0.952658 0
71
+ H H23 1 0.56786009 0.13562676 0.31583443 1 0 0.431242 0 0.871706 0 0 0.396249 0 0.941099 0 0 0.407625 0 0.924525 0 0 0.291453 0.388243 0 0.952647 0
72
+ H H24 1 0.31550493 0.76414971 0.53555264 1 0 0.408943 0 0.875376 0 0 0.385598 0 0.937356 0 0 0.394636 0 0.924075 0 0 0.306024 0.379126 0 0.946892 0
73
+ H H25 1 0.68449515 0.23584669 0.46444746 1 0 0.408941 0 0.875399 0 0 0.385605 0 0.937346 0 0 0.394642 0 0.924063 0 0 0.306054 0.379133 0 0.946879 0
74
+ C C26 1 0.23193801 0.63458799 0.07347910 1 0 0.509438 0 3.76399 0 0 0.461661 0 4.06465 0 0 0.490945 0 4.06801 0 0 0.256514 0.441113 0 4.061756 0
75
+ C C27 1 0.76807274 0.36541439 0.92651797 1 0 0.509468 0 3.764201 0 0 0.461704 0 4.064812 0 0 0.490997 0 4.068165 0 0 0.256471 0.441185 0 4.061924 0
76
+ C C28 1 0.21418458 0.58778260 0.29513942 1 0 0.598507 0 3.894493 0 0 0.555867 0 4.172893 0 0 0.586378 0 4.175322 0 0 0.215227 0.535642 0 4.170723 0
77
+ C C29 1 0.78582294 0.41222444 0.70486323 1 0 0.598516 0 3.894319 0 0 0.555902 0 4.172729 0 0 0.586394 0 4.175151 0 0 0.215236 0.535704 0 4.170558 0
78
+ C C30 1 0.34130669 0.52847413 0.28980882 1 0 -0.49612 0 3.705673 0 0 -0.517405 0 3.974404 0 0 -0.540963 0 3.99049 0 0 -0.140891 -0.501829 0 3.964395 0
79
+ C C31 1 0.65869006 0.47153042 0.71019571 1 0 -0.496213 0 3.705594 0 0 -0.517493 0 3.974348 0 0 -0.541045 0 3.990422 0 0 -0.140901 -0.501925 0 3.964338 0
80
+ C C32 1 0.41749760 0.52518411 0.17889311 1 0 0.618754 0 3.852846 0 0 0.572403 0 4.139836 0 0 0.603164 0 4.14222 0 0 0.218295 0.551236 0 4.138024 0
81
+ C C33 1 0.58251866 0.47481016 0.82110181 1 0 0.619005 0 3.852517 0 0 0.572627 0 4.139492 0 0 0.60341 0 4.141879 0 0 0.218301 0.551464 0 4.137668 0
82
+ C C34 1 0.22039650 0.12910563 0.04212043 1 0 0.500582 0 3.773121 0 0 0.452731 0 4.070157 0 0 0.481243 0 4.075455 0 0 0.251932 0.434 0 4.06714 0
83
+ C C35 1 0.77959176 0.87089997 0.95787828 1 0 0.50057 0 3.772824 0 0 0.452621 0 4.070039 0 0 0.481136 0 4.075335 0 0 0.251792 0.43389 0 4.067026 0
84
+ C C36 1 0.36964420 0.07316841 0.86414078 1 0 0.60594 0 3.869276 0 0 0.555656 0 4.16178 0 0 0.586584 0 4.163348 0 0 0.213768 0.534862 0 4.159875 0
85
+ C C37 1 0.63033074 0.92684051 0.13584610 1 0 0.606075 0 3.869401 0 0 0.555699 0 4.161993 0 0 0.586648 0 4.163538 0 0 0.213771 0.53491 0 4.160093 0
86
+ C C38 1 0.28314580 0.13643995 0.78169950 1 0 -0.512474 0 3.695714 0 0 -0.534732 0 3.969978 0 0 -0.557674 0 3.983243 0 0 -0.150163 -0.519829 0 3.960485 0
87
+ C C39 1 0.71684754 0.86354816 0.21829574 1 0 -0.512533 0 3.695536 0 0 -0.534715 0 3.969831 0 0 -0.557644 0 3.983092 0 0 -0.150121 -0.519814 0 3.960336 0
88
+ C C40 1 0.17363819 0.20657923 0.83344381 1 0 0.613831 0 3.876269 0 0 0.569451 0 4.160474 0 0 0.600483 0 4.161881 0 0 0.214596 0.548364 0 4.158636 0
89
+ C C41 1 0.82634142 0.79341923 0.16655006 1 0 0.613729 0 3.876594 0 0 0.569388 0 4.160735 0 0 0.600393 0 4.16218 0 0 0.21455 0.548306 0 4.158893 0
90
+ S S42 1 0.15975141 0.69336197 0.94145478 1 0 -0.492505 0 1.902506 0 0 -0.487207 0 2.241105 0 0 -0.502205 0 2.23315 0 0 -0.184563 -0.475832 0 2.247625 0
91
+ S S43 1 0.84025530 0.30663803 0.05854314 1 0 -0.492511 0 1.902458 0 0 -0.487226 0 2.241059 0 0 -0.502223 0 2.233102 0 0 -0.184572 -0.475848 0 2.247566 0
92
+ S S44 1 0.16233913 0.09485960 0.18441238 1 0 -0.458825 0 1.946127 0 0 -0.438158 0 2.25071 0 0 -0.453973 0 2.242322 0 0 -0.167948 -0.428546 0 2.25901 0
93
+ S S45 1 0.83767111 0.90514512 0.81558813 1 0 -0.458784 0 1.946012 0 0 -0.438062 0 2.250658 0 0 -0.453877 0 2.242274 0 0 -0.167856 -0.428447 0 2.258949 0
94
+ N N46 1 0.35583510 0.57743004 0.07285446 1 0 -0.468445 0 3.285314 0 0 -0.400094 0 3.522105 0 0 -0.424223 0 3.52631 0 0 -0.377648 -0.383352 0 3.519488 0
95
+ N N47 1 0.64416829 0.42257460 0.92715394 1 0 -0.468663 0 3.285422 0 0 -0.400172 0 3.522069 0 0 -0.424426 0 3.526403 0 0 -0.377646 -0.383426 0 3.519438 0
96
+ N N48 1 0.16822761 0.64351010 0.18682429 1 0 -0.465667 0 3.326508 0 0 -0.397562 0 3.561961 0 0 -0.421406 0 3.565949 0 0 -0.378756 -0.381346 0 3.558164 0
97
+ N N49 1 0.83177358 0.35650621 0.81318265 1 0 -0.4655 0 3.326715 0 0 -0.397487 0 3.562211 0 0 -0.42125 0 3.566136 0 0 -0.37856 -0.381365 0 3.558487 0
98
+ N N50 1 0.14853796 0.20055555 0.96456277 1 0 -0.460279 0 3.360428 0 0 -0.394108 0 3.594112 0 0 -0.418263 0 3.600503 0 0 -0.382988 -0.377349 0 3.589104 0
99
+ N N51 1 0.85146538 0.79944090 0.03544171 1 0 -0.460119 0 3.360078 0 0 -0.393949 0 3.593819 0 0 -0.41809 0 3.600211 0 0 -0.382957 -0.37719 0 3.588808 0
100
+ N N52 1 0.33554466 0.07689880 0.99446066 1 0 -0.460238 0 3.304708 0 0 -0.392286 0 3.542967 0 0 -0.416528 0 3.547778 0 0 -0.375893 -0.376609 0 3.540611 0
101
+ N N53 1 0.66445645 0.92310112 0.00553747 1 0 -0.460348 0 3.304979 0 0 -0.392317 0 3.543331 0 0 -0.416567 0 3.548149 0 0 -0.375862 -0.376647 0 3.540979 0
102
+ O O54 1 0.13727759 0.59719824 0.39227991 1 0 -0.715379 0 1.970963 0 0 -0.645399 0 2.205992 0 0 -0.670696 0 2.197672 0 0 -0.379214 -0.62747 0 2.211078 0
103
+ O O55 1 0.86272474 0.40280989 0.60771935 1 0 -0.715306 0 1.970925 0 0 -0.645319 0 2.205918 0 0 -0.670622 0 2.197616 0 0 -0.379173 -0.627387 0 2.210987 0
104
+ O O56 1 0.53646508 0.47684161 0.16721519 1 0 -0.655053 0 1.968458 0 0 -0.595734 0 2.204103 0 0 -0.620398 0 2.197236 0 0 -0.348982 -0.578176 0 2.207999 0
105
+ O O57 1 0.46352806 0.52315001 0.83278479 1 0 -0.655251 0 1.967936 0 0 -0.595929 0 2.203544 0 0 -0.620592 0 2.196671 0 0 -0.349053 -0.578367 0 2.207436 0
106
+ O O58 1 0.47544832 0.01190574 0.82935569 1 0 -0.614065 0 2.002494 0 0 -0.554005 0 2.224484 0 0 -0.577101 0 2.214705 0 0 -0.311526 -0.537533 0 2.230133 0
107
+ O O59 1 0.52455259 0.98809300 0.17063525 1 0 -0.614024 0 2.003258 0 0 -0.553889 0 2.225244 0 0 -0.577012 0 2.21547 0 0 -0.311487 -0.537443 0 2.230906 0
108
+ O O60 1 0.09524624 0.27484652 0.77095675 1 0 -0.671596 0 2.003586 0 0 -0.61185 0 2.241364 0 0 -0.63585 0 2.231788 0 0 -0.371209 -0.594484 0 2.247238 0
109
+ O O61 1 0.90473956 0.72514266 0.22904067 1 0 -0.6717 0 2.003351 0 0 -0.611991 0 2.241177 0 0 -0.635986 0 2.231612 0 0 -0.371284 -0.594605 0 2.247015 0
110
+ O O62 1 0.97464143 0.26873150 0.36987148 1 0 -0.849323 0 1.888994 0 0 -0.792757 0 2.069825 0 0 -0.81236 0 2.044706 0 0 -0.591297 -0.778611 0 2.08713 0
111
+ O O63 1 0.02536570 0.73126616 0.63012791 1 0 -0.849339 0 1.888965 0 0 -0.792772 0 2.069872 0 0 -0.81238 0 2.044735 0 0 -0.591353 -0.778629 0 2.087173 0
112
+ O O64 1 0.34023164 0.28670058 0.49141807 1 0 -0.873938 0 1.8345 0 0 -0.81874 0 1.996268 0 0 -0.838526 0 1.966679 0 0 -0.631436 -0.804883 0 2.016472 0
113
+ O O65 1 0.65977021 0.71329468 0.50858887 1 0 -0.873998 0 1.834338 0 0 -0.818757 0 1.996129 0 0 -0.838548 0 1.966539 0 0 -0.631432 -0.804888 0 2.016368 0
114
+ O O66 1 0.39884607 0.76163870 0.60603585 1 0 -0.87238 0 1.849634 0 0 -0.809012 0 2.021535 0 0 -0.829929 0 1.991777 0 0 -0.60039 -0.794012 0 2.042061 0
115
+ O O67 1 0.60115721 0.23836126 0.39396651 1 0 -0.872337 0 1.849678 0 0 -0.80899 0 2.02156 0 0 -0.829904 0 1.991794 0 0 -0.600398 -0.793991 0 2.042081 0
qmof_database/relaxed_structures/qmof-98f7fae.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LaH45C40S3N8O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.47322257
5
+ _cell_length_b 16.39734476
6
+ _cell_length_c 17.45498039
7
+ _cell_angle_alpha 103.28036603
8
+ _cell_angle_beta 104.10265754
9
+ _cell_angle_gamma 92.44107051
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LaH45C40S3N8O17
12
+ _chemical_formula_sum 'La2 H90 C80 S6 N16 O34'
13
+ _cell_volume 2545.34793823
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
+ La La0 1 0.25607746 0.50023627 0.99619118 1 2.283566 0 1.405821 1.949656 0 2.381901 0
35
+ La La1 1 0.74392918 0.49976171 0.00380542 1 2.283556 0 1.405861 1.949666 0 2.381627 0
36
+ H H2 1 0.17473905 0.68429340 0.99287891 1 0.634811 0 0.301799 0.397868 0 0.927688 0
37
+ H H3 1 0.82527288 0.31570890 0.00711640 1 0.63491 0 0.301835 0.397849 0 0.927692 0
38
+ H H4 1 0.07667907 0.65252699 0.04547474 1 0.64691 0 0.296921 0.395292 0 0.939263 0
39
+ H H5 1 0.92331179 0.34747279 0.95451368 1 0.646843 0 0.296943 0.395239 0 0.939305 0
40
+ H H6 1 0.12977009 0.29785062 0.96421656 1 0.640163 0 0.287207 0.336017 0 1.026782 0
41
+ H H7 1 0.87023254 0.70213944 0.03578712 1 0.640421 0 0.287198 0.335976 0 1.026802 0
42
+ H H8 1 0.10121665 0.32759195 0.88063283 1 0.598763 0 0.328225 0.40629 0 0.87563 0
43
+ H H9 1 0.89879521 0.67237696 0.11935721 1 0.598536 0 0.328331 0.406478 0 0.875172 0
44
+ H H10 1 0.28219940 0.63521092 0.46920594 1 0.474703 0 0.328819 0.295211 0 0.910328 0
45
+ H H11 1 0.71780004 0.36478895 0.53078829 1 0.474761 0 0.328816 0.295065 0 0.910362 0
46
+ H H12 1 0.15822555 0.42344840 0.78134120 1 0.514957 0 0.30199 0.281087 0 1.004667 0
47
+ H H13 1 0.84177018 0.57653979 0.21866116 1 0.514639 0 0.301903 0.280987 0 1.004706 0
48
+ H H14 1 0.19132364 0.11955556 0.41784423 1 0.458294 0 0.329533 0.286841 0 0.91369 0
49
+ H H15 1 0.80864713 0.88044983 0.58215965 1 0.458219 0 0.329607 0.286984 0 0.913611 0
50
+ H H16 1 0.30755276 0.42241140 0.16363855 1 0.531357 0 0.307325 0.28396 0 1.021968 0
51
+ H H17 1 0.69244280 0.57759027 0.83635147 1 0.531072 0 0.307396 0.283998 0 1.021905 0
52
+ H H18 1 0.58655139 0.92996683 0.25458682 1 0.477786 0 0.326438 0.285672 0 0.923232 0
53
+ H H19 1 0.41345420 0.07001553 0.74541179 1 0.477754 0 0.326457 0.285642 0 0.923346 0
54
+ H H20 1 0.69600554 0.35569712 0.22456341 1 0.512957 0 0.315706 0.299954 0 0.952718 0
55
+ H H21 1 0.30398584 0.64429451 0.77542524 1 0.512693 0 0.315659 0.299986 0 0.952876 0
56
+ H H22 1 0.31986288 0.83987261 0.51991657 1 0.069894 0 0.096786 0.151564 0 1.015152 0
57
+ H H23 1 0.68013657 0.16012878 0.48008769 1 0.069836 0 0.096832 0.15172 0 1.01522 0
58
+ H H24 1 0.29862472 0.75197874 0.43349120 1 0.054688 0 0.099855 0.153998 0 0.986092 0
59
+ H H25 1 0.70137348 0.24803195 0.56650838 1 0.054939 0 0.099869 0.15404 0 0.986032 0
60
+ H H26 1 0.14831112 0.81083170 0.44545294 1 0.104279 0 0.104746 0.166746 0 0.984766 0
61
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62
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227
+ N N193 1 0.84414012 0.77981737 0.98695648 1 -1.224829 0 -0.300099 -0.225693 0 3.384882 0
228
+ O O194 1 0.17062619 0.64698949 0.02936641 1 -1.279188 0 -0.628454 -0.82264 0 2.020886 0
229
+ O O195 1 0.82937014 0.35301100 0.97062636 1 -1.279208 0 -0.6285 -0.822548 0 2.021105 0
230
+ O O196 1 0.09314417 0.34484201 0.93657887 1 -1.239885 0 -0.572117 -0.771742 0 2.131443 0
231
+ O O197 1 0.90686315 0.65514195 0.06340940 1 -1.239739 0 -0.572162 -0.771833 0 2.131317 0
232
+ O O198 1 0.34962637 0.40765488 0.89531899 1 -1.210097 0 -0.403861 -0.655974 0 2.335768 0
233
+ O O199 1 0.65038144 0.59234871 0.10467656 1 -1.210226 0 -0.403796 -0.65593 0 2.336187 0
234
+ O O200 1 0.56939160 0.42701899 0.87018722 1 -1.204393 0 -0.373967 -0.615711 0 2.241155 0
235
+ O O201 1 0.43060173 0.57298275 0.12980480 1 -1.204216 0 -0.373981 -0.615809 0 2.240953 0
236
+ O O202 1 0.94956941 0.36533045 0.65619104 1 -1.317941 0 -0.324132 -0.549309 0 2.177978 0
237
+ O O203 1 0.05044516 0.63466868 0.34380402 1 -1.318035 0 -0.324113 -0.549186 0 2.178082 0
238
+ O O204 1 0.14118354 0.28889855 0.59996136 1 -1.324998 0 -0.33765 -0.554329 0 2.124214 0
239
+ O O205 1 0.85880304 0.71110118 0.40002359 1 -1.324745 0 -0.337597 -0.554254 0 2.124153 0
240
+ O O206 1 0.12313235 0.76194701 0.57754916 1 -1.165348 0 -0.303433 -0.511466 0 2.138669 0
241
+ O O207 1 0.87685488 0.23805088 0.42243782 1 -1.165597 0 -0.303406 -0.511462 0 2.13829 0
242
+ O O208 1 0.10421941 0.48370411 0.08657825 1 -1.21845 0 -0.386949 -0.632735 0 2.292415 0
243
+ O O209 1 0.89573654 0.51627008 0.91338031 1 -1.217911 0 -0.386779 -0.632393 0 2.292931 0
244
+ O O210 1 0.91833881 0.50123339 0.14469505 1 -1.206484 0 -0.355738 -0.618756 0 2.238976 0
245
+ O O211 1 0.08165989 0.49875852 0.85530615 1 -1.206412 0 -0.355802 -0.618762 0 2.238477 0
246
+ O O212 1 0.54157885 0.42807008 0.27448624 1 -1.329011 0 -0.305259 -0.534244 0 2.260781 0
247
+ O O213 1 0.45842281 0.57191832 0.72550209 1 -1.329314 0 -0.305175 -0.534258 0 2.260965 0
248
+ O O214 1 0.39512158 0.50268830 0.36667121 1 -1.322564 0 -0.318007 -0.535669 0 2.160736 0
249
+ O O215 1 0.60486839 0.49731850 0.63332131 1 -1.323097 0 -0.318005 -0.535693 0 2.160839 0
250
+ O O216 1 0.46758240 0.03758669 0.37323359 1 -1.160047 0 -0.307273 -0.517541 0 2.08096 0
251
+ O O217 1 0.53238054 0.96239539 0.62676414 1 -1.159076 0 -0.307177 -0.517466 0 2.081013 0
252
+ O O218 1 0.36307436 0.39148443 0.06876605 1 -1.207306 0 -0.365418 -0.619448 0 2.315957 0
253
+ O O219 1 0.63694626 0.60851782 0.93123047 1 -1.207582 0 -0.365559 -0.619614 0 2.316319 0
254
+ O O220 1 0.58735834 0.41075058 0.04994469 1 -1.210755 0 -0.383681 -0.632111 0 2.303556 0
255
+ O O221 1 0.41264779 0.58922779 0.95004521 1 -1.211369 0 -0.383817 -0.632268 0 2.30306 0
256
+ O O222 1 0.93717223 0.29095621 0.22130914 1 -1.326595 0 -0.304782 -0.53455 0 2.242439 0
257
+ O O223 1 0.06281435 0.70903594 0.77869728 1 -1.326833 0 -0.304675 -0.534457 0 2.24263 0
258
+ O O224 1 0.81714503 0.24201499 0.07091502 1 -1.32255 0 -0.300813 -0.536683 0 2.237845 0
259
+ O O225 1 0.18287002 0.75796614 0.92908755 1 -1.322413 0 -0.300739 -0.536657 0 2.237788 0
260
+ O O226 1 0.51096487 0.84505683 0.06481010 1 -1.126119 0 -0.284364 -0.483323 0 2.135559 0
261
+ O O227 1 0.48901103 0.15493362 0.93517615 1 -1.126736 0 -0.28424 -0.483181 0 2.135423 0
qmof_database/relaxed_structures/qmof-99503b5.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH9C9BrN3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.02123925
5
+ _cell_length_b 13.66839257
6
+ _cell_length_c 17.19189659
7
+ _cell_angle_alpha 90.00012128
8
+ _cell_angle_beta 90.72961139
9
+ _cell_angle_gamma 89.99976373
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH9C9BrN3
12
+ _chemical_formula_sum 'Cu4 H36 C36 Br4 N12'
13
+ _cell_volume 944.85667042
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 0.35515340 0.94192017 0.41730377 1 0 0.396647 0 1.984975 0 0 0.27779 0 2.508285 0 0 0.275293 0 2.460994 0 0 0.417771 0.2821 0 2.538935 0
49
+ Cu Cu1 1 0.64484083 0.44191781 0.08269596 1 0 0.396701 0 1.984942 0 0 0.277847 0 2.508244 0 0 0.275373 0 2.460965 0 0 0.417783 0.282152 0 2.538903 0
50
+ Cu Cu2 1 0.64482484 0.05808621 0.58270315 1 0 0.3967 0 1.984912 0 0 0.277801 0 2.508243 0 0 0.275335 0 2.460962 0 0 0.417787 0.282109 0 2.538994 0
51
+ Cu Cu3 1 0.35515707 0.55808492 0.91729994 1 0 0.396695 0 1.98488 0 0 0.277835 0 2.508212 0 0 0.275288 0 2.460892 0 0 0.417791 0.282113 0 2.53894 0
52
+ H H4 1 0.38221316 0.67145861 0.72099929 1 0 0.116333 0 0.97085 0 0 0.122652 0 1.037305 0 0 0.126264 0 1.035992 0 0 0.095731 0.119868 0 1.03865 0
53
+ H H5 1 0.61778955 0.17145900 0.77900287 1 0 0.11632 0 0.970928 0 0 0.122604 0 1.037435 0 0 0.126218 0 1.036118 0 0 0.095708 0.119821 0 1.038777 0
54
+ H H6 1 0.61777987 0.32854118 0.27900126 1 0 0.116345 0 0.970843 0 0 0.122639 0 1.037335 0 0 0.126252 0 1.03602 0 0 0.09572 0.119849 0 1.038674 0
55
+ H H7 1 0.38219863 0.82853640 0.22100349 1 0 0.116331 0 0.970744 0 0 0.122663 0 1.037182 0 0 0.126277 0 1.035867 0 0 0.0957 0.119875 0 1.038523 0
56
+ H H8 1 0.92739793 0.92515377 0.69778428 1 0 0.084519 0 0.965656 0 0 0.091817 0 1.043947 0 0 0.093776 0 1.041922 0 0 0.105534 0.09023 0 1.045538 0
57
+ H H9 1 0.07262351 0.42515782 0.80221077 1 0 0.084614 0 0.965579 0 0 0.091832 0 1.043884 0 0 0.09379 0 1.041857 0 0 0.105517 0.090244 0 1.045476 0
58
+ H H10 1 0.07263976 0.07484164 0.30221169 1 0 0.084709 0 0.965499 0 0 0.091901 0 1.043824 0 0 0.09386 0 1.041798 0 0 0.105519 0.090312 0 1.045415 0
59
+ H H11 1 0.92738185 0.57484051 0.19778514 1 0 0.08466 0 0.96553 0 0 0.091896 0 1.043874 0 0 0.093857 0 1.041845 0 0 0.105512 0.090305 0 1.045464 0
60
+ H H12 1 0.84510762 0.80433425 0.73304277 1 0 0.090436 0 0.938492 0 0 0.102933 0 1.004965 0 0 0.103775 0 1.00544 0 0 0.109962 0.102254 0 1.004717 0
61
+ H H13 1 0.15490806 0.30433664 0.76695382 1 0 0.090409 0 0.93858 0 0 0.102906 0 1.004953 0 0 0.103737 0 1.005428 0 0 0.109956 0.102226 0 1.004705 0
62
+ H H14 1 0.15491770 0.19565897 0.26695609 1 0 0.090467 0 0.938578 0 0 0.102967 0 1.004927 0 0 0.103797 0 1.005401 0 0 0.109988 0.102286 0 1.004676 0
63
+ H H15 1 0.84508495 0.69565804 0.23304615 1 0 0.090468 0 0.938498 0 0 0.102997 0 1.00489 0 0 0.103831 0 1.00536 0 0 0.110002 0.102317 0 1.004641 0
64
+ H H16 1 0.03675693 0.54890592 0.65060825 1 0 0.088522 0 0.968821 0 0 0.10086 0 1.028837 0 0 0.103247 0 1.028421 0 0 0.098026 0.099109 0 1.02919 0
65
+ H H17 1 0.96322510 0.04890241 0.84939483 1 0 0.088571 0 0.968767 0 0 0.100888 0 1.028807 0 0 0.103276 0 1.028389 0 0 0.098017 0.099138 0 1.02916 0
66
+ H H18 1 0.96321374 0.45110047 0.34939342 1 0 0.088565 0 0.968757 0 0 0.10086 0 1.028826 0 0 0.103247 0 1.028411 0 0 0.097985 0.099107 0 1.02918 0
67
+ H H19 1 0.03676311 0.95109665 0.15061328 1 0 0.088524 0 0.968832 0 0 0.100834 0 1.028877 0 0 0.103219 0 1.028461 0 0 0.097982 0.099085 0 1.029211 0
68
+ H H20 1 0.98001929 0.73272624 0.44509877 1 0 0.107841 0 0.984949 0 0 0.116541 0 1.0498 0 0 0.11993 0 1.0477 0 0 0.096587 0.114008 0 1.05147 0
69
+ H H21 1 0.01998529 0.23272969 0.05490121 1 0 0.107816 0 0.98502 0 0 0.116513 0 1.049893 0 0 0.119901 0 1.047794 0 0 0.096586 0.113984 0 1.051555 0
70
+ H H22 1 0.01997125 0.26727795 0.55490177 1 0 0.10775 0 0.985055 0 0 0.116513 0 1.049845 0 0 0.119902 0 1.047745 0 0 0.096575 0.113987 0 1.051515 0
71
+ H H23 1 0.98002512 0.76728034 0.94509821 1 0 0.107815 0 0.984971 0 0 0.116541 0 1.0498 0 0 0.11993 0 1.047703 0 0 0.096595 0.114014 0 1.051468 0
72
+ H H24 1 0.83494021 0.57786988 0.51585347 1 0 0.086648 0 0.953448 0 0 0.100767 0 1.010365 0 0 0.103403 0 1.009761 0 0 0.098409 0.098848 0 1.010966 0
73
+ H H25 1 0.16505133 0.07786845 0.98414793 1 0 0.086628 0 0.953507 0 0 0.100761 0 1.010404 0 0 0.1034 0 1.009799 0 0 0.098401 0.098842 0 1.011007 0
74
+ H H26 1 0.16503293 0.42213504 0.48414762 1 0 0.086603 0 0.95361 0 0 0.100766 0 1.010483 0 0 0.103403 0 1.009877 0 0 0.098422 0.098848 0 1.011086 0
75
+ H H27 1 0.83496171 0.92213501 0.01585847 1 0 0.086635 0 0.953561 0 0 0.100763 0 1.010459 0 0 0.103397 0 1.009857 0 0 0.098401 0.098845 0 1.011061 0
76
+ H H28 1 0.40777996 0.98772334 0.76146296 1 0 0.078749 0 0.992719 0 0 0.088862 0 1.058175 0 0 0.091576 0 1.057369 0 0 0.08557 0.086849 0 1.058896 0
77
+ H H29 1 0.59224809 0.48772293 0.73853220 1 0 0.078692 0 0.992601 0 0 0.088857 0 1.058044 0 0 0.091534 0 1.057279 0 0 0.085595 0.086842 0 1.058769 0
78
+ H H30 1 0.59228025 0.01227865 0.23853945 1 0 0.07869 0 0.992722 0 0 0.088897 0 1.058098 0 0 0.09155 0 1.057361 0 0 0.085602 0.086882 0 1.058821 0
79
+ H H31 1 0.40774721 0.51227101 0.26145846 1 0 0.078721 0 0.99272 0 0 0.088879 0 1.058132 0 0 0.091566 0 1.057358 0 0 0.085582 0.086864 0 1.058852 0
80
+ H H32 1 0.56246769 0.80020023 0.85656136 1 0 0.121014 0 0.998619 0 0 0.130919 0 1.065379 0 0 0.134324 0 1.064012 0 0 0.082433 0.128379 0 1.066531 0
81
+ H H33 1 0.43755303 0.30019536 0.64343523 1 0 0.12099 0 0.998482 0 0 0.130843 0 1.065308 0 0 0.134248 0 1.063941 0 0 0.08244 0.128303 0 1.066457 0
82
+ H H34 1 0.43756262 0.19979664 0.14343809 1 0 0.120893 0 0.998597 0 0 0.130754 0 1.065427 0 0 0.13416 0 1.064059 0 0 0.082365 0.128211 0 1.066576 0
83
+ H H35 1 0.56243990 0.69979419 0.35656067 1 0 0.120825 0 0.998574 0 0 0.13069 0 1.065399 0 0 0.134095 0 1.064031 0 0 0.082361 0.128149 0 1.066546 0
84
+ H H36 1 0.31160042 0.90736592 0.88762119 1 0 0.113886 0 0.97893 0 0 0.129055 0 1.037465 0 0 0.130839 0 1.038306 0 0 0.090937 0.127835 0 1.036886 0
85
+ H H37 1 0.68843869 0.40736139 0.61237445 1 0 0.113922 0 0.978741 0 0 0.129079 0 1.037294 0 0 0.130861 0 1.038142 0 0 0.090999 0.127861 0 1.036715 0
86
+ H H38 1 0.68845475 0.09263608 0.11237831 1 0 0.113811 0 0.978844 0 0 0.129012 0 1.037358 0 0 0.130796 0 1.038203 0 0 0.090959 0.127791 0 1.036781 0
87
+ H H39 1 0.31155171 0.59262670 0.38761970 1 0 0.11384 0 0.978678 0 0 0.129016 0 1.037237 0 0 0.130799 0 1.038081 0 0 0.090974 0.127796 0 1.036658 0
88
+ C C40 1 0.29681031 0.68446889 0.66151284 1 0 -0.139054 0 3.731297 0 0 -0.156507 0 3.987882 0 0 -0.159232 0 4.005059 0 0 -0.092782 -0.154969 0 3.976711 0
89
+ C C41 1 0.70318222 0.18446861 0.83848699 1 0 -0.13907 0 3.731256 0 0 -0.156506 0 3.987892 0 0 -0.159226 0 4.00506 0 0 -0.092805 -0.154967 0 3.976714 0
90
+ C C42 1 0.70318522 0.31553090 0.33848829 1 0 -0.13913 0 3.731258 0 0 -0.156582 0 3.987877 0 0 -0.159303 0 4.005051 0 0 -0.092794 -0.155032 0 3.976686 0
91
+ C C43 1 0.29680089 0.81552826 0.16151528 1 0 -0.139035 0 3.7311 0 0 -0.15651 0 3.987651 0 0 -0.159235 0 4.004827 0 0 -0.092743 -0.154963 0 3.976464 0
92
+ C C44 1 0.37286766 0.77038453 0.62109523 1 0 0.098284 0 3.792811 0 0 0.083608 0 4.038524 0 0 0.087465 0 4.06149 0 0 0.10634 0.081164 0 4.023102 0
93
+ C C45 1 0.62713364 0.27038444 0.87890477 1 0 0.098384 0 3.792565 0 0 0.083655 0 4.03838 0 0 0.087508 0 4.061351 0 0 0.106362 0.081212 0 4.022955 0
94
+ C C46 1 0.62712038 0.22961527 0.37890473 1 0 0.098267 0 3.792786 0 0 0.083586 0 4.038523 0 0 0.087441 0 4.061493 0 0 0.106273 0.081143 0 4.023095 0
95
+ C C47 1 0.37286190 0.72961389 0.12109695 1 0 0.098255 0 3.792765 0 0 0.083627 0 4.038416 0 0 0.087479 0 4.061392 0 0 0.106333 0.081183 0 4.022994 0
96
+ C C48 1 0.73061395 0.87299342 0.71318405 1 0 -0.032818 0 3.676804 0 0 -0.092579 0 3.920267 0 0 -0.08802 0 3.929484 0 0 -0.054256 -0.09544 0 3.914098 0
97
+ C C49 1 0.26940327 0.37299573 0.78681207 1 0 -0.03308 0 3.676869 0 0 -0.092581 0 3.920068 0 0 -0.088004 0 3.929257 0 0 -0.054208 -0.095442 0 3.913899 0
98
+ C C50 1 0.26941140 0.12700271 0.28681597 1 0 -0.033172 0 3.677007 0 0 -0.092647 0 3.920186 0 0 -0.088067 0 3.929366 0 0 -0.05416 -0.095507 0 3.914014 0
99
+ C C51 1 0.73059462 0.62699895 0.21318325 1 0 -0.033011 0 3.6768 0 0 -0.092688 0 3.920227 0 0 -0.088114 0 3.92942 0 0 -0.054185 -0.095549 0 3.914056 0
100
+ C C52 1 0.10389834 0.61655827 0.62130432 1 0 -0.052632 0 3.756314 0 0 -0.072298 0 4.012785 0 0 -0.071327 0 4.031718 0 0 -0.089601 -0.072846 0 4.000054 0
101
+ C C53 1 0.89609764 0.11655639 0.87869657 1 0 -0.052628 0 3.756078 0 0 -0.072273 0 4.012531 0 0 -0.071301 0 4.031461 0 0 -0.089545 -0.072824 0 3.9998 0
102
+ C C54 1 0.89608972 0.38344592 0.37869680 1 0 -0.052608 0 3.756041 0 0 -0.07223 0 4.012503 0 0 -0.071263 0 4.031439 0 0 -0.089524 -0.072782 0 3.999762 0
103
+ C C55 1 0.10389794 0.88344487 0.12130689 1 0 -0.052671 0 3.756157 0 0 -0.07232 0 4.012621 0 0 -0.07135 0 4.031557 0 0 -0.089579 -0.072862 0 3.999878 0
104
+ C C56 1 0.06777099 0.71799142 0.50407026 1 0 -0.116637 0 3.719086 0 0 -0.135555 0 3.964939 0 0 -0.135618 0 3.984462 0 0 -0.087869 -0.135619 0 3.952142 0
105
+ C C57 1 0.93222358 0.21798981 0.99593022 1 0 -0.116706 0 3.719137 0 0 -0.135658 0 3.965033 0 0 -0.135722 0 3.984561 0 0 -0.087916 -0.135723 0 3.952236 0
106
+ C C58 1 0.93221458 0.28201496 0.49593027 1 0 -0.11655 0 3.71905 0 0 -0.135575 0 3.964964 0 0 -0.135637 0 3.984482 0 0 -0.087825 -0.135649 0 3.95217 0
107
+ C C59 1 0.06777692 0.78201365 0.00407093 1 0 -0.116585 0 3.719085 0 0 -0.135594 0 3.965023 0 0 -0.135645 0 3.984511 0 0 -0.087849 -0.135666 0 3.952232 0
108
+ C C60 1 0.26219508 0.78738503 0.54393600 1 0 0.117925 0 3.813024 0 0 0.11575 0 4.063579 0 0 0.113597 0 4.086736 0 0 0.092523 0.116984 0 4.048382 0
109
+ C C61 1 0.73780600 0.28738794 0.95606460 1 0 0.118031 0 3.812857 0 0 0.115897 0 4.063413 0 0 0.113747 0 4.086571 0 0 0.092642 0.11713 0 4.048219 0
110
+ C C62 1 0.73779550 0.21261623 0.45606629 1 0 0.11785 0 3.812946 0 0 0.115706 0 4.063503 0 0 0.113554 0 4.086665 0 0 0.09253 0.116943 0 4.048305 0
111
+ C C63 1 0.26219696 0.71261478 0.04393538 1 0 0.11782 0 3.81298 0 0 0.115678 0 4.063525 0 0 0.113524 0 4.086687 0 0 0.092522 0.116914 0 4.048329 0
112
+ C C64 1 0.99110530 0.63294726 0.54406018 1 0 -0.08314 0 3.776603 0 0 -0.098834 0 4.030726 0 0 -0.10199 0 4.051526 0 0 -0.09574 -0.096783 0 4.016778 0
113
+ C C65 1 0.00889545 0.13294521 0.95594191 1 0 -0.083133 0 3.77656 0 0 -0.098821 0 4.030664 0 0 -0.101981 0 4.051468 0 0 -0.095732 -0.096771 0 4.016717 0
114
+ C C66 1 0.00887535 0.36706059 0.45594326 1 0 -0.083117 0 3.776472 0 0 -0.098836 0 4.030613 0 0 -0.101992 0 4.051416 0 0 -0.095791 -0.096783 0 4.016659 0
115
+ C C67 1 0.99112248 0.86705605 0.04406043 1 0 -0.083104 0 3.776686 0 0 -0.098787 0 4.0308 0 0 -0.10194 0 4.051609 0 0 -0.095738 -0.096734 0 4.016846 0
116
+ C C68 1 0.51487536 0.91607039 0.77494419 1 0 -0.04039 0 3.759827 0 0 -0.044517 0 4.007854 0 0 -0.047494 0 4.029897 0 0 -0.101856 -0.042545 0 3.993004 0
117
+ C C69 1 0.48513611 0.41606642 0.72504327 1 0 -0.04021 0 3.76002 0 0 -0.044485 0 4.008071 0 0 -0.047433 0 4.030126 0 0 -0.101914 -0.042511 0 3.993219 0
118
+ C C70 1 0.48514988 0.08393013 0.22505060 1 0 -0.040227 0 3.760004 0 0 -0.044534 0 4.008065 0 0 -0.047465 0 4.030126 0 0 -0.101892 -0.042566 0 3.993216 0
119
+ C C71 1 0.51485425 0.58392680 0.27494855 1 0 -0.040388 0 3.760182 0 0 -0.044575 0 4.008222 0 0 -0.047533 0 4.030278 0 0 -0.101943 -0.042607 0 3.993368 0
120
+ C C72 1 0.46124097 0.87249114 0.84306515 1 0 -0.255947 0 3.624161 0 0 -0.293038 0 3.852942 0 0 -0.297775 0 3.870842 0 0 -0.178473 -0.289646 0 3.840797 0
121
+ C C73 1 0.53878128 0.37249277 0.65693389 1 0 -0.255984 0 3.624307 0 0 -0.293013 0 3.853233 0 0 -0.297744 0 3.871117 0 0 -0.178549 -0.28962 0 3.841082 0
122
+ C C74 1 0.53876939 0.12749987 0.15693194 1 0 -0.255795 0 3.624325 0 0 -0.292881 0 3.853225 0 0 -0.29761 0 3.871095 0 0 -0.178495 -0.289492 0 3.84108 0
123
+ C C75 1 0.46119670 0.62750044 0.34306081 1 0 -0.255698 0 3.624327 0 0 -0.292773 0 3.853234 0 0 -0.297502 0 3.871116 0 0 -0.178432 -0.289385 0 3.841083 0
124
+ Br Br76 1 0.86135018 0.88508937 0.34378098 1 0 -0.527688 0 1.305592 0 0 -0.459812 0 1.709396 0 0 -0.475902 0 1.674681 0 0 -0.255902 -0.447888 0 1.733018 0
125
+ Br Br77 1 0.13863000 0.38508856 0.15622270 1 0 -0.527726 0 1.305619 0 0 -0.459827 0 1.709377 0 0 -0.475934 0 1.674683 0 0 -0.255909 -0.447901 0 1.733001 0
126
+ Br Br78 1 0.13863563 0.11491408 0.65623119 1 0 -0.527714 0 1.305611 0 0 -0.459795 0 1.709361 0 0 -0.475909 0 1.67467 0 0 -0.255898 -0.447869 0 1.733043 0
127
+ Br Br79 1 0.86136039 0.61491416 0.84377086 1 0 -0.527729 0 1.305595 0 0 -0.459829 0 1.709369 0 0 -0.475901 0 1.674635 0 0 -0.255899 -0.447885 0 1.733033 0
128
+ N N80 1 0.38074866 0.87717749 0.52107512 1 0 -0.208031 0 3.247356 0 0 -0.170256 0 3.584263 0 0 -0.168032 0 3.57843 0 0 -0.250371 -0.172443 0 3.588818 0
129
+ N N81 1 0.61924619 0.37717841 0.97892446 1 0 -0.20806 0 3.247427 0 0 -0.170313 0 3.58434 0 0 -0.168095 0 3.578511 0 0 -0.250409 -0.172498 0 3.588895 0
130
+ N N82 1 0.61923947 0.12282523 0.47892891 1 0 -0.208088 0 3.247289 0 0 -0.17031 0 3.584191 0 0 -0.168095 0 3.57837 0 0 -0.250422 -0.172508 0 3.588779 0
131
+ N N83 1 0.38075175 0.62282358 0.02107319 1 0 -0.207956 0 3.247336 0 0 -0.170227 0 3.584283 0 0 -0.167991 0 3.578424 0 0 -0.250406 -0.172417 0 3.588858 0
132
+ N N84 1 0.55400454 0.91560919 0.57962095 1 0 -0.056735 0 3.162407 0 0 -0.031795 0 3.495587 0 0 -0.020448 0 3.487941 0 0 -0.142049 -0.040399 0 3.501474 0
133
+ N N85 1 0.44599970 0.41560944 0.92037755 1 0 -0.056785 0 3.162515 0 0 -0.031815 0 3.495706 0 0 -0.020445 0 3.488014 0 0 -0.142063 -0.04041 0 3.501574 0
134
+ N N86 1 0.44598106 0.08439646 0.42038133 1 0 -0.056627 0 3.162288 0 0 -0.031703 0 3.495502 0 0 -0.020351 0 3.487846 0 0 -0.141998 -0.040294 0 3.501339 0
135
+ N N87 1 0.55400819 0.58439328 0.07962012 1 0 -0.056806 0 3.162472 0 0 -0.031862 0 3.495692 0 0 -0.020517 0 3.488042 0 0 -0.142037 -0.040451 0 3.50153 0
136
+ N N88 1 0.55241607 0.85184903 0.64045501 1 0 0.012273 0 3.46393 0 0 0.093659 0 3.683403 0 0 0.082363 0 3.70679 0 0 -0.130917 0.100972 0 3.667881 0
137
+ N N89 1 0.44759651 0.35185058 0.85954339 1 0 0.012339 0 3.463905 0 0 0.093638 0 3.683391 0 0 0.08234 0 3.706774 0 0 -0.130949 0.100949 0 3.667868 0
138
+ N N90 1 0.44758692 0.14815149 0.35954614 1 0 0.012364 0 3.464104 0 0 0.093677 0 3.683556 0 0 0.082384 0 3.706939 0 0 -0.130938 0.10099 0 3.66803 0
139
+ N N91 1 0.55240642 0.64814995 0.14045543 1 0 0.012368 0 3.46409 0 0 0.09371 0 3.683554 0 0 0.082419 0 3.706943 0 0 -0.130943 0.101026 0 3.668026 0
qmof_database/relaxed_structures/qmof-9e477b5.cif ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH8(C5N7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.32949902
5
+ _cell_length_b 11.60901586
6
+ _cell_length_c 11.63197313
7
+ _cell_angle_alpha 90.49584688
8
+ _cell_angle_beta 92.11188007
9
+ _cell_angle_gamma 98.74969042
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH8(C5N7)2
12
+ _chemical_formula_sum 'Mn3 H24 C30 N42'
13
+ _cell_volume 1110.81954040
14
+ _cell_formula_units_Z 3
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Mn Mn0 1 0.50648691 0.52011296 0.85592543 1 0.972396 4.753753 2.109038 4.611 0.816996 4.652478 2.634778 4.45 0.870882 4.724239 2.573457 4.536 0.639021 0.773712 4.576589 2.681053 4.36
45
+ Mn Mn1 1 0.49272281 0.47994286 0.14662786 1 0.967395 -4.747071 2.137142 -4.599 0.811288 -4.623371 2.670399 -4.426 0.866538 -4.714595 2.606258 -4.522 0.641693 0.765074 -4.519444 2.721097 -4.319
46
+ Mn Mn2 1 0.99968059 0.49979160 0.49780043 1 0.96014 4.716846 2.200887 4.585 0.816687 4.597346 2.733934 4.408 0.868207 4.681879 2.669555 4.507 0.655338 0.775028 4.500553 2.783881 4.298
47
+ H H3 1 0.13137956 0.46043632 0.89897532 1 0.071903 0.000246 0.941529 0.0 0.080702 0.000624 1.004876 0.0 0.08262 0.000471 1.003328 0.0 0.115582 0.079197 0.000775 1.006181 0.001
48
+ H H4 1 0.86846978 0.53967598 0.10089224 1 0.072272 -0.000286 0.940864 0.0 0.081036 -0.000667 1.004258 0.0 0.082921 -0.000525 1.00274 0.0 0.115452 0.079597 -0.0008 1.005495 -0.001
49
+ H H5 1 0.88750655 0.32049547 0.83078714 1 0.117409 -4.3e-05 0.978631 0.0 0.12425 -2e-06 1.043577 0.0 0.126589 -6.4e-05 1.044019 0.0 0.109078 0.122435 6.1e-05 1.043627 0.0
50
+ H H6 1 0.11247689 0.67962816 0.16894113 1 0.117541 -2.1e-05 0.979282 0.0 0.12475 -2.2e-05 1.043562 0.0 0.127103 1.7e-05 1.043937 0.0 0.109415 0.122932 -5.5e-05 1.043632 0.0
51
+ H H7 1 0.21669983 0.11000442 0.68516664 1 0.113392 0.000199 0.94971 0.0 0.120383 0.000265 1.015334 0.0 0.123064 0.000203 1.014955 0.0 0.106055 0.118467 0.000336 1.01579 0.0
52
+ H H8 1 0.78361417 0.89016150 0.31478511 1 0.113524 -0.000202 0.949551 0.0 0.120516 -0.000249 1.015097 0.0 0.123169 -0.000195 1.014723 0.0 0.10603 0.118635 -0.000305 1.015542 0.0
53
+ H H9 1 0.44570927 0.25896033 0.75910982 1 0.070087 0.000166 0.998077 0.0 0.07082 0.000597 1.077165 0.0 0.072214 0.000411 1.075675 0.0 0.108908 0.069774 0.000788 1.078212 0.0
54
+ H H10 1 0.55447772 0.74123873 0.24097152 1 0.069743 0.000339 0.998508 0.0 0.07046 0.000119 1.077701 0.0 0.071874 0.000232 1.076162 0.0 0.108799 0.069436 9e-06 1.078759 0.0
55
+ H H11 1 0.55541482 0.79445567 0.88139086 1 0.07643 0.000159 0.964964 0.0 0.079109 0.00062 1.039406 0.0 0.080652 0.000443 1.037604 0.0 0.113603 0.077863 0.000804 1.040894 0.001
56
+ H H12 1 0.44459152 0.20548805 0.11873941 1 0.075952 -2.5e-05 0.965353 0.0 0.07884 -0.000326 1.039624 0.0 0.080359 -0.000187 1.037841 0.0 0.113695 0.077632 -0.00046 1.041095 0.0
57
+ H H13 1 0.77629103 0.96502899 0.89535786 1 0.125291 0.000192 0.93868 0.0 0.134088 0.000219 0.997418 0.0 0.137103 0.000173 0.996628 0.0 0.112348 0.131979 0.000267 0.998061 0.0
58
+ H H14 1 0.22374108 0.03495501 0.10451553 1 0.125508 -0.000191 0.939233 0.0 0.134395 -0.000224 0.997748 0.0 0.137419 -0.000175 0.996931 0.0 0.112567 0.132247 -0.000272 0.998439 0.0
59
+ H H15 1 0.12066433 0.72492635 0.85612398 1 0.120498 2.9e-05 0.963005 0.0 0.127623 5e-05 1.02588 0.0 0.129752 -1.6e-05 1.0269 0.0 0.110285 0.125975 0.000119 1.025487 0.0
60
+ H H16 1 0.87935548 0.27499244 0.14353355 1 0.11982 -0.000114 0.963935 0.0 0.127137 -7.3e-05 1.02656 0.0 0.129261 -5.1e-05 1.027507 0.0 0.110137 0.125507 -9.2e-05 1.026212 0.0
61
+ H H17 1 0.88528116 0.56446718 0.84328823 1 0.074612 8.5e-05 0.949631 0.0 0.081178 0.000605 1.018559 0.0 0.083146 0.000374 1.016608 0.0 0.115974 0.07968 0.000837 1.02005 0.001
62
+ H H18 1 0.11455489 0.43546739 0.15644487 1 0.074351 -0.000311 0.948827 0.0 0.081104 -0.00074 1.017548 0.0 0.082988 -0.000619 1.015706 0.0 0.116032 0.079687 -0.000846 1.018943 0.0
63
+ H H19 1 0.95344837 0.23789978 0.44447423 1 0.072069 1e-06 0.981187 0.0 0.072966 0.000443 1.060156 0.0 0.075103 0.000261 1.056902 0.0 0.111111 0.071376 0.000624 1.062559 0.0
64
+ H H20 1 0.04665965 0.76185148 0.55529216 1 0.072135 0.000191 0.980315 0.0 0.073083 0.000669 1.059139 0.0 0.075172 0.000443 1.055969 0.0 0.111193 0.071531 0.000912 1.061508 0.0
65
+ H H21 1 0.11265194 0.07964114 0.39345394 1 0.121055 0.000217 0.95827 0.0 0.123554 0.000225 1.029248 0.0 0.127831 0.000172 1.027458 0.0 0.107519 0.120584 0.000286 1.030582 0.0
66
+ H H22 1 0.88755667 0.92003996 0.60674926 1 0.120462 0.000215 0.958925 0.0 0.123229 0.000246 1.029649 0.0 0.127513 0.000187 1.027863 0.0 0.107413 0.120245 0.000315 1.030983 0.0
67
+ H H23 1 0.54863216 0.31703942 0.49309865 1 0.116425 6.1e-05 0.987977 0.0 0.119431 0.000198 1.059712 0.0 0.122134 5.4e-05 1.059872 0.0 0.10825 0.117382 0.00035 1.059924 0.0
68
+ H H24 1 0.45140261 0.68278549 0.50733292 1 0.116215 -0.00023 0.986603 0.0 0.119351 -0.000298 1.058317 0.0 0.121935 -0.000393 1.058589 0.0 0.108255 0.117378 -0.000195 1.058492 0.0
69
+ H H25 1 0.37062477 0.46300076 0.54351665 1 0.076248 -0.000201 0.945163 0.0 0.084107 0.000114 1.011381 0.0 0.085445 -1.6e-05 1.010739 0.0 0.120256 0.08307 0.000251 1.011968 0.0
70
+ H H26 1 0.62919957 0.53687338 0.45657837 1 0.07552 0.00025 0.94675 0.0 0.083626 0.000706 1.012809 0.0 0.084902 0.000565 1.012223 0.0 0.120265 0.082658 0.000841 1.013363 0.001
71
+ C C27 1 0.14460388 0.38206577 0.84994819 1 0.151676 0.001612 3.718181 0.002 0.123632 0.003544 3.972981 0.003 0.13239 0.002918 3.991005 0.003 0.048754 0.117662 0.00432 3.960909 0.003
72
+ C C28 1 0.85536955 0.61808219 0.14989612 1 0.150684 -0.002193 3.718724 -0.002 0.122477 -0.004116 3.973802 -0.003 0.131256 -0.003586 3.99191 -0.003 0.048501 0.116445 -0.004755 3.961558 -0.003
73
+ C C29 1 0.00921919 0.30453470 0.81181968 1 -0.206226 -0.00076 3.701991 0.0 -0.227962 -0.000507 3.955236 0.0 -0.238023 -0.000903 3.975779 -0.001 -0.093861 -0.221653 -0.000183 3.942059 0.0
74
+ C C30 1 0.99081601 0.69558274 0.18797857 1 -0.207225 0.000363 3.703431 0.001 -0.22903 -3.7e-05 3.956651 0.0 -0.23907 0.000306 3.977176 0.001 -0.094172 -0.222733 -0.000242 3.943502 0.0
75
+ C C31 1 0.03379547 0.20530899 0.74955041 1 0.252517 0.001403 3.828502 0.001 0.248345 0.002647 4.093734 0.002 0.261298 0.002241 4.110316 0.002 0.115385 0.23964 0.003352 4.082522 0.003
76
+ C C32 1 0.96638866 0.79479608 0.25031158 1 0.253189 -0.001881 3.828503 -0.002 0.249057 -0.003087 4.093677 -0.002 0.262007 -0.002781 4.110231 -0.002 0.11573 0.240367 -0.003677 4.082487 -0.003
77
+ C C33 1 0.19333721 0.18664923 0.73243119 1 -0.200525 -0.000637 3.72539 0.0 -0.223625 -0.000339 3.982455 0.0 -0.232793 -0.000786 4.003648 0.0 -0.093655 -0.217739 0.000108 3.968411 0.0
78
+ C C34 1 0.80688991 0.81353250 0.26747129 1 -0.201196 0.000743 3.724317 0.001 -0.224437 0.000502 3.981583 0.0 -0.233529 0.000905 4.002732 0.001 -0.093877 -0.218634 0.000184 3.9676 0.0
79
+ C C35 1 0.32053070 0.26966893 0.77323204 1 0.135982 0.002263 3.71828 0.002 0.108185 0.004171 3.971245 0.004 0.115716 0.003538 3.991178 0.003 0.041235 0.103154 0.004928 3.957706 0.004
80
+ C C36 1 0.67963165 0.73053980 0.22676453 1 0.136547 -0.002039 3.717614 -0.002 0.108711 -0.00358 3.970414 -0.003 0.116231 -0.003073 3.990377 -0.003 0.041418 0.103636 -0.004191 3.956838 -0.004
81
+ C C37 1 0.68211642 0.78201187 0.87758848 1 0.146874 0.002578 3.697514 0.003 0.117599 0.004599 3.951334 0.004 0.125472 0.003999 3.970522 0.003 0.048251 0.112346 0.00532 3.938171 0.004
82
+ C C38 1 0.31788680 0.21793448 0.12251853 1 0.147035 -0.002394 3.697552 -0.002 0.117418 -0.004248 3.951482 -0.004 0.125322 -0.003761 3.970738 -0.003 0.048172 0.11207 -0.004754 3.93822 -0.004
83
+ C C39 1 0.80495330 0.87723123 0.88525686 1 -0.196566 -0.000931 3.698134 -0.001 -0.221431 -0.000615 3.956931 0.0 -0.229537 -0.001086 3.975691 -0.001 -0.089265 -0.21619 -0.000247 3.94437 0.0
84
+ C C40 1 0.19506235 0.12272481 0.11471902 1 -0.196271 0.000845 3.698684 0.001 -0.221114 0.000646 3.957789 0.0 -0.229156 0.001086 3.976467 0.001 -0.089122 -0.215918 0.000313 3.945376 0.0
85
+ C C41 1 0.96664217 0.85826681 0.87791855 1 0.24953 0.002014 3.836366 0.002 0.247228 0.003188 4.099031 0.003 0.259959 0.002908 4.115936 0.003 0.117161 0.238764 0.003666 4.087411 0.003
86
+ C C42 1 0.03336296 0.14164655 0.12200335 1 0.250487 -0.001846 3.836362 -0.002 0.247502 -0.00296 4.099836 -0.003 0.260235 -0.002768 4.116719 -0.002 0.117526 0.238963 -0.003269 4.088346 -0.003
87
+ C C43 1 0.99733399 0.74382267 0.86271596 1 -0.213687 -0.001198 3.716855 -0.001 -0.233566 -0.000853 3.967747 -0.001 -0.244408 -0.001344 3.990136 -0.001 -0.09435 -0.226653 -0.000443 3.9531 0.0
88
+ C C44 1 0.00266518 0.25609774 0.13712935 1 -0.213652 0.000817 3.719246 0.001 -0.233525 0.0006 3.97043 0.001 -0.244328 0.000966 3.992874 0.001 -0.094401 -0.226626 0.000354 3.955749 0.0
89
+ C C45 1 0.86614685 0.65436151 0.85649184 1 0.149574 0.002639 3.718402 0.003 0.11899 0.004678 3.974833 0.004 0.127628 0.004053 3.993084 0.004 0.050432 0.11319 0.005408 3.962414 0.005
90
+ C C46 1 0.13376204 0.34557374 0.14342274 1 0.149537 -0.002654 3.718985 -0.003 0.119105 -0.004521 3.975076 -0.004 0.127741 -0.004082 3.993485 -0.003 0.050645 0.113274 -0.00495 3.962455 -0.004
91
+ C C47 1 0.08535729 0.25180279 0.45418225 1 0.145368 0.003333 3.719438 0.003 0.1145 0.00516 3.974847 0.004 0.122938 0.004517 3.992999 0.004 0.047687 0.108811 0.006014 3.962473 0.005
92
+ C C48 1 0.91474327 0.74792924 0.54565942 1 0.14553 0.0032 3.718114 0.003 0.114798 0.00521 3.973506 0.004 0.123285 0.004473 3.991651 0.004 0.047686 0.109026 0.006153 3.961122 0.005
93
+ C C49 1 0.17326028 0.16413679 0.42565681 1 -0.197366 -0.001782 3.694811 -0.001 -0.214202 -0.001257 3.944028 -0.001 -0.223241 -0.001746 3.962907 -0.001 -0.08865 -0.208366 -0.000921 3.931501 -0.001
94
+ C C50 1 0.82690413 0.83560374 0.57440919 1 -0.196331 -0.00144 3.69365 -0.001 -0.213359 -0.000957 3.94272 -0.001 -0.222413 -0.001433 3.96161 -0.001 -0.088245 -0.207475 -0.000567 3.930171 0.0
95
+ C C51 1 0.34298640 0.18758048 0.43748776 1 0.247749 0.002856 3.834534 0.003 0.245571 0.004174 4.092673 0.003 0.257412 0.003751 4.111289 0.003 0.115074 0.237597 0.004988 4.080109 0.004
96
+ C C52 1 0.65716723 0.81226548 0.56266067 1 0.248631 0.002273 3.833972 0.002 0.246256 0.003516 4.092377 0.003 0.258095 0.003082 4.111019 0.003 0.115929 0.238285 0.004286 4.07978 0.004
97
+ C C53 1 0.41711121 0.29632494 0.48109424 1 -0.209168 -0.001162 3.711327 -0.001 -0.229257 -0.000369 3.966746 -0.001 -0.239455 -0.000919 3.987984 -0.001 -0.093485 -0.222858 4.3e-05 3.953116 -0.001
98
+ C C54 1 0.58292908 0.70352367 0.51911504 1 -0.208585 -0.001341 3.710735 -0.001 -0.228715 -0.00077 3.966336 -0.001 -0.238817 -0.001349 3.9876 -0.001 -0.093531 -0.222343 -0.00025 3.952651 0.0
99
+ C C55 1 0.31796301 0.37760418 0.50842484 1 0.150313 0.003387 3.703208 0.003 0.120618 0.005179 3.957457 0.005 0.128733 0.004583 3.97669 0.004 0.051583 0.115028 0.005939 3.944545 0.005
100
+ C C56 1 0.68198666 0.62226210 0.49157777 1 0.150188 0.002998 3.703802 0.003 0.120534 0.004911 3.957915 0.004 0.128642 0.004272 3.977242 0.004 0.051604 0.114946 0.005667 3.944896 0.005
101
+ N N57 1 0.61562193 0.42137263 0.99549500 1 -0.601019 -0.000102 2.803602 0.001 -0.565083 0.000256 3.133247 0.002 -0.594169 -2e-06 3.135956 0.001 -0.303933 -0.542037 0.00061 3.130924 0.002
102
+ N N58 1 0.38332361 0.57872986 0.00556065 1 -0.600702 0.000111 2.802652 -0.002 -0.564645 0.000447 3.131989 -0.002 -0.5939 -6e-06 3.135012 -0.002 -0.304002 -0.541163 0.000954 3.128888 -0.002
103
+ N N59 1 0.64668755 0.32494061 0.97627594 1 0.39825 3.7e-05 4.211837 0.0 0.434834 0.000644 4.495866 0.0 0.451859 0.000545 4.525998 0.0 0.08713 0.422675 0.0007 4.474274 0.0
104
+ N N60 1 0.35286105 0.67536120 0.02459879 1 0.396989 0.000311 4.210747 0.0 0.433426 0.000584 4.495104 0.001 0.450439 0.000353 4.525339 0.0 0.086308 0.42128 0.000939 4.473264 0.001
105
+ N N61 1 0.67791205 0.23213209 0.95641870 1 -0.40275 -0.000793 2.40645 -0.001 -0.419987 -0.000498 2.650112 -0.001 -0.42714 -0.000559 2.660184 -0.001 -0.20994 -0.414129 -0.000452 2.642966 -0.001
106
+ N N62 1 0.32218069 0.76832099 0.04445630 1 -0.401792 0.004126 2.405098 0.004 -0.418763 0.003641 2.648786 0.003 -0.426049 0.003362 2.658922 0.003 -0.208696 -0.412576 0.004496 2.641477 0.004
107
+ N N63 1 0.37485697 0.62411398 0.74070503 1 -0.508988 0.04112 2.629583 0.025 -0.50308 0.052476 2.936936 0.028 -0.522903 0.043228 2.943222 0.02 -0.264362 -0.487477 0.061726 2.932253 0.035
108
+ N N64 1 0.62372347 0.37756864 0.26011718 1 -0.499098 0.048447 2.639405 0.063 -0.494223 0.036994 2.95023 0.054 -0.513963 0.04391 2.955706 0.061 -0.26228 -0.478121 0.032948 2.946191 0.05
109
+ N N65 1 0.24117132 0.59509345 0.70079787 1 0.392921 0.013121 4.233432 0.016 0.430264 0.026519 4.514517 0.03 0.44732 0.021113 4.546188 0.025 0.087469 0.418234 0.031673 4.491649 0.034
110
+ N N66 1 0.75807383 0.40560501 0.29925309 1 0.390566 0.00034 4.218923 0.001 0.428318 -0.000194 4.499265 0.0 0.445378 0.000282 4.531176 0.001 0.087132 0.416049 -0.0008 4.475769 0.0
111
+ N N67 1 0.10676372 0.56687603 0.66365243 1 -0.47484 0.049003 2.669848 0.033 -0.463261 0.057959 2.970679 0.034 -0.481392 0.048929 2.977403 0.026 -0.240043 -0.448973 0.067416 2.965897 0.042
112
+ N N68 1 0.89317581 0.43325238 0.33558305 1 -0.473495 -0.048694 2.687701 -0.065 -0.462767 -0.036541 2.993047 -0.054 -0.480928 -0.043835 2.998813 -0.061 -0.244275 -0.448436 -0.031844 2.989183 -0.049
113
+ N N69 1 0.64364603 0.43509202 0.73349822 1 -0.482545 0.058801 2.692552 0.041 -0.463206 0.064448 2.99692 0.038 -0.482047 0.057432 3.002267 0.033 -0.237417 -0.448236 0.072015 2.992967 0.044
114
+ N N70 1 0.35866326 0.56518752 0.26636110 1 -0.480844 0.034712 2.712271 0.051 -0.461756 0.028293 3.022285 0.047 -0.480549 0.033664 3.026457 0.052 -0.240952 -0.446869 0.025452 3.019911 0.044
115
+ N N71 1 0.72592249 0.41325864 0.65846771 1 0.402068 0.011592 4.244566 0.014 0.437822 0.023129 4.524068 0.026 0.45499 0.018605 4.555447 0.022 0.0928 0.425748 0.027352 4.501437 0.03
116
+ N N72 1 0.27482325 0.58618473 0.34086177 1 0.400327 0.003746 4.234617 0.004 0.434981 0.006166 4.515263 0.006 0.452112 0.004691 4.546861 0.004 0.091664 0.422759 0.007606 4.492346 0.008
117
+ N N73 1 0.80586825 0.38711046 0.58277542 1 -0.509249 0.027495 2.646537 0.012 -0.499179 0.042636 2.950545 0.02 -0.518678 0.033284 2.956756 0.012 -0.261163 -0.483731 0.05174 2.945936 0.028
118
+ N N74 1 0.19329968 0.61157085 0.41599794 1 -0.502462 -0.032969 2.656176 -0.049 -0.493088 -0.026239 2.963355 -0.045 -0.512093 -0.033309 2.968889 -0.051 -0.2605 -0.478217 -0.021729 2.959487 -0.04
119
+ N N75 1 0.29866074 0.36765889 0.82993351 1 -0.335871 0.026028 3.218777 0.016 -0.269104 0.030014 3.486881 0.016 -0.290126 0.027045 3.504672 0.014 -0.321696 -0.25389 0.032808 3.47446 0.019
120
+ N N76 1 0.70140106 0.63252899 0.17006812 1 -0.335091 -0.026116 3.219052 -0.015 -0.268025 -0.029924 3.486785 -0.016 -0.289303 -0.027164 3.504718 -0.014 -0.321132 -0.252199 -0.032205 3.474083 -0.018
121
+ N N77 1 0.90872775 0.12197030 0.70184384 1 -0.256039 -0.000116 3.000923 0.0 -0.243147 0.000181 3.282291 0.0 -0.262219 -1.2e-05 3.296285 0.0 -0.147643 -0.230048 0.000356 3.27263 0.0
122
+ N N78 1 0.09150451 0.87805626 0.29803833 1 -0.256316 9.9e-05 3.001282 0.0 -0.243565 -0.000112 3.282732 0.0 -0.26263 1e-05 3.296719 0.0 -0.148114 -0.230494 -0.000199 3.273077 0.0
123
+ N N79 1 0.76608775 0.13990305 0.70081500 1 0.347854 -7.3e-05 3.981099 0.0 0.375254 0.000264 4.2893 0.0 0.388524 3.5e-05 4.309337 0.0 0.148391 0.365948 0.000616 4.276122 0.0
124
+ N N80 1 0.23409176 0.86002577 0.29924976 1 0.347762 -0.00025 3.980782 0.0 0.375304 -0.000531 4.288879 0.0 0.388568 -0.00041 4.308948 0.0 0.148799 0.366015 -0.000705 4.275678 0.0
125
+ N N81 1 0.62900280 0.14065032 0.69078445 1 -0.169009 0.000698 2.416834 0.001 -0.179313 0.001334 2.657785 0.001 -0.176468 0.001105 2.664549 0.001 -0.05769 -0.181342 0.001862 2.653743 0.002
126
+ N N82 1 0.37112893 0.85914240 0.30945577 1 -0.169156 -0.000889 2.417706 -0.001 -0.179594 -0.001523 2.658855 -0.001 -0.176764 -0.001337 2.665621 -0.001 -0.05801 -0.181616 -0.001961 2.654804 -0.002
127
+ N N83 1 0.71053119 0.67142498 0.86404811 1 -0.330184 0.02697 3.233176 0.015 -0.260971 0.03059 3.504862 0.014 -0.28227 0.027539 3.522253 0.012 -0.321279 -0.24535 0.033256 3.492425 0.017
128
+ N N84 1 0.28939713 0.32850224 0.13608180 1 -0.329374 -0.026975 3.234584 -0.015 -0.259798 -0.02999 3.506411 -0.014 -0.281394 -0.027276 3.523703 -0.012 -0.321021 -0.243613 -0.032088 3.494166 -0.016
129
+ N N85 1 0.08692700 0.95670548 0.88508174 1 -0.244566 -0.000134 3.020273 0.0 -0.233476 0.000152 3.300216 0.0 -0.252477 -4e-05 3.315952 0.0 -0.14523 -0.220361 0.000317 3.289216 0.0
130
+ N N86 1 0.91308977 0.04323924 0.11487257 1 -0.244224 0.000118 3.020571 0.0 -0.232767 -0.000138 3.300555 0.0 -0.251745 3e-05 3.31629 0.0 -0.144897 -0.219699 -0.00031 3.289619 0.0
131
+ N N87 1 0.23126264 0.94866815 0.87100637 1 0.339365 0.000152 3.983931 0.0 0.36983 0.000421 4.286429 0.0 0.382836 0.000237 4.307622 0.0 0.146709 0.360808 0.000672 4.272281 0.001
132
+ N N88 1 0.76876263 0.05125478 0.12893847 1 0.339149 -0.000118 3.98346 0.0 0.369539 -0.000325 4.285904 0.0 0.382545 -0.000177 4.307099 0.0 0.146432 0.360526 -0.00051 4.271777 0.0
133
+ N N89 1 0.36866489 0.95921310 0.85906312 1 -0.168336 0.000903 2.36913 0.001 -0.177483 0.001463 2.594326 0.001 -0.175928 0.001355 2.601851 0.001 -0.055823 -0.178495 0.001757 2.589631 0.001
134
+ N N90 1 0.63137344 0.04079260 0.14091982 1 -0.168218 -0.000781 2.368492 -0.001 -0.177367 -0.001288 2.593614 -0.001 -0.175803 -0.001202 2.601132 -0.001 -0.055872 -0.178444 -0.001474 2.588956 -0.001
135
+ N N91 1 0.15496887 0.35763059 0.49389817 1 -0.331985 0.02629 3.24686 0.014 -0.263055 0.029892 3.514859 0.015 -0.284112 0.026913 3.532519 0.012 -0.32228 -0.247431 0.032343 3.502312 0.017
136
+ N N92 1 0.84501381 0.64220454 0.50576193 1 -0.332107 0.026561 3.246171 0.015 -0.263619 0.030087 3.514802 0.015 -0.284648 0.027193 3.53234 0.012 -0.322471 -0.24805 0.032468 3.502437 0.017
137
+ N N93 1 0.42807634 0.09810483 0.40469718 1 -0.248958 -0.000244 3.038004 0.0 -0.23896 0.000102 3.321551 0.0 -0.260029 -0.0001 3.33919 0.0 -0.146415 -0.224581 0.000271 3.309374 0.0
138
+ N N94 1 0.57213908 0.90178906 0.59541025 1 -0.249036 -0.00029 3.038963 0.0 -0.238881 3.1e-05 3.322334 0.0 -0.260003 -0.000188 3.340091 0.0 -0.14658 -0.224513 0.000246 3.31016 0.0
139
+ N N95 1 0.57770330 0.11200294 0.40640041 1 0.351273 0.000172 3.997407 0.0 0.376705 0.000546 4.308433 0.0 0.390149 0.000305 4.329557 0.0 0.149653 0.367349 0.000976 4.29441 0.001
140
+ N N96 1 0.42250355 0.88794769 0.59362053 1 0.350828 -1.7e-05 3.999615 0.0 0.376205 0.000328 4.310803 0.0 0.389671 6.5e-05 4.33192 0.0 0.149744 0.366821 0.000797 4.296804 0.001
141
+ N N97 1 0.71412064 0.10795175 0.40207770 1 -0.187237 0.00125 2.378428 0.001 -0.187849 0.00195 2.601051 0.002 -0.185257 0.00169 2.607681 0.002 -0.064511 -0.189826 0.002674 2.597221 0.002
142
+ N N98 1 0.28608486 0.89203476 0.59775787 1 -0.186868 0.001039 2.379527 0.001 -0.187482 0.001686 2.602186 0.002 -0.184895 0.001421 2.60881 0.001 -0.064438 -0.189392 0.002391 2.59832 0.002
qmof_database/relaxed_structures/qmof-a517cdf.cif ADDED
@@ -0,0 +1,217 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH8(C5N2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.02117588
5
+ _cell_length_b 14.49188905
6
+ _cell_length_c 21.34457440
7
+ _cell_angle_alpha 90.14837467
8
+ _cell_angle_beta 89.94665496
9
+ _cell_angle_gamma 89.92760710
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH8(C5N2)2
12
+ _chemical_formula_sum 'Zn8 H64 C80 N32'
13
+ _cell_volume 4646.37693711
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.47645674 0.33655358 0.01568013 1 1.186887 0 0.737509 0.612631 0 2.420194 0
35
+ Zn Zn1 1 0.62978178 0.49551308 0.00322958 1 1.183013 0 0.743429 0.600401 0 2.493224 0
36
+ Zn Zn2 1 0.47960319 0.65739327 0.00229979 1 1.186288 0 0.74128 0.604829 0 2.465548 0
37
+ Zn Zn3 1 0.32217865 0.50004557 0.00944478 1 1.189261 0 0.738153 0.614607 0 2.414041 0
38
+ Zn Zn4 1 0.00082656 0.85089604 0.49911441 1 1.187753 0 0.741075 0.607292 0 2.458046 0
39
+ Zn Zn5 1 0.15314010 0.01327870 0.50885321 1 1.187344 0 0.738028 0.612577 0 2.421336 0
40
+ Zn Zn6 1 0.99529021 0.17298398 0.51435640 1 1.189101 0 0.738449 0.613079 0 2.42274 0
41
+ Zn Zn7 1 0.84659960 0.00892904 0.50304132 1 1.185799 0 0.742977 0.600036 0 2.489165 0
42
+ H H8 1 0.47641130 0.70754331 0.15179492 1 0.094028 0 0.114908 0.099708 0 1.015295 0
43
+ H H9 1 0.67790984 0.10743106 0.57455374 1 0.090392 0 0.116746 0.102311 0 0.998315 0
44
+ H H10 1 0.00031103 0.79343349 0.64739822 1 0.092812 0 0.114469 0.098552 0 1.015501 0
45
+ H H11 1 0.30965115 0.89295808 0.58311939 1 0.075052 0 0.116087 0.10119 0 0.999375 0
46
+ H H12 1 0.98991554 0.82873204 0.34991140 1 0.093066 0 0.113436 0.096844 0 1.022747 0
47
+ H H13 1 0.68709356 0.90042383 0.42575110 1 0.075784 0 0.116819 0.103547 0 0.996744 0
48
+ H H14 1 0.00597751 0.23004167 0.36488490 1 0.100601 0 0.114763 0.099631 0 1.015389 0
49
+ H H15 1 0.31182034 0.13582926 0.44246255 1 0.077238 0 0.116203 0.101189 0 0.999044 0
50
+ H H16 1 0.86759423 0.68370042 0.84202031 1 0.037106 0 0.091836 0.086185 0 1.002589 0
51
+ H H17 1 0.44419514 0.71905023 0.74868631 1 0.032623 0 0.091919 0.088463 0 1.003711 0
52
+ H H18 1 0.08126669 0.27809051 0.86914815 1 -0.005417 0 0.090949 0.084278 0 1.004166 0
53
+ H H19 1 0.16560099 0.62741907 0.08062064 1 0.080755 0 0.116521 0.102189 0 0.999309 0
54
+ H H20 1 0.52501033 0.23073244 0.75599130 1 0.026404 0 0.092821 0.090398 0 1.000523 0
55
+ H H21 1 0.88346686 0.31578552 0.15503377 1 0.029833 0 0.091927 0.086965 0 1.002289 0
56
+ H H22 1 0.45342641 0.29885047 0.27779177 1 0.030506 0 0.092435 0.088879 0 1.001165 0
57
+ H H23 1 0.08461387 0.74152303 0.14844772 1 0.031767 0 0.091941 0.08683 0 1.001433 0
58
+ H H24 1 0.53468477 0.74927743 0.25817671 1 0.033578 0 0.092945 0.090972 0 0.999279 0
59
+ H H25 1 0.39358146 0.24018746 0.37198916 1 0.022024 0 0.091533 0.08635 0 1.003574 0
60
+ H H26 1 0.94803410 0.27196448 0.25395259 1 0.046371 0 0.09274 0.090386 0 0.99884 0
61
+ H H27 1 0.60119245 0.80549864 0.35243318 1 0.032118 0 0.092125 0.086514 0 1.003273 0
62
+ H H28 1 0.02782689 0.80761190 0.24170954 1 0.060232 0 0.092311 0.088387 0 1.00304 0
63
+ H H29 1 0.38666802 0.78782124 0.65720734 1 0.019629 0 0.091784 0.086525 0 1.002062 0
64
+ H H30 1 0.49365577 0.31785733 0.16638473 1 0.072598 0 0.113454 0.096909 0 1.02069 0
65
+ H H31 1 0.93306735 0.74177917 0.74836856 1 0.034867 0 0.092605 0.090333 0 1.000447 0
66
+ H H32 1 0.58993752 0.18477102 0.65747221 1 0.040843 0 0.091717 0.087044 0 1.00223 0
67
+ H H33 1 0.02124444 0.21867366 0.77529758 1 0.038866 0 0.09245 0.088857 0 1.002865 0
68
+ H H34 1 0.59316459 0.18720908 0.10433770 1 0.05419 0 0.11634 0.10449 0 0.994224 0
69
+ H H35 1 0.67277832 0.48776016 0.15319357 1 0.085174 0 0.115131 0.103913 0 1.012452 0
70
+ H H36 1 0.37646274 0.83009976 0.07278486 1 0.063807 0 0.115978 0.104119 0 0.994151 0
71
+ H H37 1 0.29052526 0.53044545 0.15986177 1 0.077337 0 0.114699 0.102563 0 1.010466 0
72
+ H H38 1 0.59041947 0.81556746 0.91789204 1 0.094571 0 0.116988 0.105732 0 0.993005 0
73
+ H H39 1 0.65005508 0.50543765 0.85247497 1 0.071369 0 0.115216 0.103148 0 1.012451 0
74
+ H H40 1 0.36280965 0.16606412 0.94945408 1 0.083777 0 0.115926 0.103925 0 0.994708 0
75
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76
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