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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-00324c8.cif +154 -0
  2. qmof_database/relaxed_structures/qmof-006d43a.cif +135 -0
  3. qmof_database/relaxed_structures/qmof-011c163.cif +205 -0
  4. qmof_database/relaxed_structures/qmof-037d5ed.cif +193 -0
  5. qmof_database/relaxed_structures/qmof-07c07d3.cif +225 -0
  6. qmof_database/relaxed_structures/qmof-0b8f2da.cif +153 -0
  7. qmof_database/relaxed_structures/qmof-0ee131b.cif +121 -0
  8. qmof_database/relaxed_structures/qmof-1492ba7.cif +137 -0
  9. qmof_database/relaxed_structures/qmof-185aa17.cif +135 -0
  10. qmof_database/relaxed_structures/qmof-1cbbca6.cif +175 -0
  11. qmof_database/relaxed_structures/qmof-1dda4b8.cif +191 -0
  12. qmof_database/relaxed_structures/qmof-1f6f7e3.cif +98 -0
  13. qmof_database/relaxed_structures/qmof-20fc58e.cif +157 -0
  14. qmof_database/relaxed_structures/qmof-22d2330.cif +161 -0
  15. qmof_database/relaxed_structures/qmof-2b2e2fd.cif +153 -0
  16. qmof_database/relaxed_structures/qmof-2f0e858.cif +149 -0
  17. qmof_database/relaxed_structures/qmof-2f61188.cif +137 -0
  18. qmof_database/relaxed_structures/qmof-30b35a0.cif +105 -0
  19. qmof_database/relaxed_structures/qmof-30dfda8.cif +144 -0
  20. qmof_database/relaxed_structures/qmof-330556b.cif +139 -0
  21. qmof_database/relaxed_structures/qmof-33cc193.cif +143 -0
  22. qmof_database/relaxed_structures/qmof-36c0426.cif +158 -0
  23. qmof_database/relaxed_structures/qmof-38494f2.cif +177 -0
  24. qmof_database/relaxed_structures/qmof-3a19adf.cif +111 -0
  25. qmof_database/relaxed_structures/qmof-3d44993.cif +110 -0
  26. qmof_database/relaxed_structures/qmof-3e5a59b.cif +369 -0
  27. qmof_database/relaxed_structures/qmof-41d1d42.cif +104 -0
  28. qmof_database/relaxed_structures/qmof-4269ab3.cif +131 -0
  29. qmof_database/relaxed_structures/qmof-4a4c8d7.cif +175 -0
  30. qmof_database/relaxed_structures/qmof-4b509da.cif +157 -0
  31. qmof_database/relaxed_structures/qmof-4f35422.cif +131 -0
  32. qmof_database/relaxed_structures/qmof-4f5e770.cif +141 -0
  33. qmof_database/relaxed_structures/qmof-54b8baf.cif +126 -0
  34. qmof_database/relaxed_structures/qmof-5be9b7e.cif +86 -0
  35. qmof_database/relaxed_structures/qmof-5c4a211.cif +123 -0
  36. qmof_database/relaxed_structures/qmof-5c9f89c.cif +409 -0
  37. qmof_database/relaxed_structures/qmof-61450a6.cif +71 -0
  38. qmof_database/relaxed_structures/qmof-66d9aa7.cif +237 -0
  39. qmof_database/relaxed_structures/qmof-6b0284c.cif +85 -0
  40. qmof_database/relaxed_structures/qmof-6e49166.cif +107 -0
  41. qmof_database/relaxed_structures/qmof-70585b5.cif +111 -0
  42. qmof_database/relaxed_structures/qmof-773abcf.cif +177 -0
  43. qmof_database/relaxed_structures/qmof-7ac83bb.cif +155 -0
  44. qmof_database/relaxed_structures/qmof-7ad6610.cif +147 -0
  45. qmof_database/relaxed_structures/qmof-7dcae20.cif +117 -0
  46. qmof_database/relaxed_structures/qmof-7f871cd.cif +285 -0
  47. qmof_database/relaxed_structures/qmof-8241a6b.cif +73 -0
  48. qmof_database/relaxed_structures/qmof-861ea4a.cif +162 -0
  49. qmof_database/relaxed_structures/qmof-86bee7f.cif +91 -0
  50. qmof_database/relaxed_structures/qmof-977fd47.cif +129 -0
qmof_database/relaxed_structures/qmof-00324c8.cif ADDED
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1
+ # generated using pymatgen
2
+ data_CdH18C24S2(N3Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.07995436
5
+ _cell_length_b 9.73134259
6
+ _cell_length_c 15.70970000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 104.63890697
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH18C24S2(N3Cl)2
12
+ _chemical_formula_sum 'Cd2 H36 C48 S4 N12 Cl4'
13
+ _cell_volume 1195.13645274
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.99999986 0.49999987 0.00000049 1 0 0.936588 0 1.952599 0 0 0.744745 0 2.409362 0 0 0.791647 0 2.371601 0 1.181353 0 0.669663 0.712214 0 2.433995 0
50
+ Cd Cd1 1 0.00000000 0.00000103 0.49999936 1 0 0.936557 0 1.952619 0 0 0.744722 0 2.40937 0 0 0.791627 0 2.37161 0 1.181356 0 0.669652 0.712193 0 2.434002 0
51
+ H H2 1 0.65061531 0.28411290 0.00428641 1 0 0.092951 0 0.981068 0 0 0.09718 0 1.056286 0 0 0.099275 0 1.054486 0 0.182222 0 0.122109 0.095579 0 1.057758 0
52
+ H H3 1 0.34938583 0.78411277 0.49571361 1 0 0.092934 0 0.981086 0 0 0.097158 0 1.056316 0 0 0.099253 0 1.054511 0 0.18222 0 0.122099 0.095558 0 1.057787 0
53
+ H H4 1 0.34938839 0.71588580 0.99571522 1 0 0.092889 0 0.981066 0 0 0.097111 0 1.056302 0 0 0.099205 0 1.054498 0 0.182183 0 0.122078 0.095509 0 1.057774 0
54
+ H H5 1 0.65061275 0.21588799 0.50428544 1 0 0.092905 0 0.981066 0 0 0.097124 0 1.056305 0 0 0.099217 0 1.054502 0 0.182181 0 0.122087 0.095522 0 1.057778 0
55
+ H H6 1 0.85916362 0.18198722 0.27242325 1 0 0.123292 0 0.990865 0 0 0.127354 0 1.060999 0 0 0.1308 0 1.058969 0 0.182112 0 0.106546 0.12479 0 1.062627 0
56
+ H H7 1 0.14084008 0.68198709 0.22757710 1 0 0.123232 0 0.990956 0 0 0.127308 0 1.061067 0 0 0.130755 0 1.059034 0 0.182308 0 0.106512 0.124744 0 1.062695 0
57
+ H H8 1 0.14084008 0.81800943 0.72757837 1 0 0.123224 0 0.990942 0 0 0.127342 0 1.061009 0 0 0.13079 0 1.058977 0 0.182346 0 0.106525 0.124778 0 1.062637 0
58
+ H H9 1 0.85916106 0.31801367 0.77242165 1 0 0.12321 0 0.991016 0 0 0.127325 0 1.061084 0 0 0.130771 0 1.059052 0 0.182107 0 0.106525 0.124761 0 1.062713 0
59
+ H H10 1 0.08687893 0.35474242 0.21216053 1 0 0.102705 0 0.969832 0 0 0.109369 0 1.035203 0 0 0.111766 0 1.034534 0 0.132273 0 0.106113 0.107706 0 1.035725 0
60
+ H H11 1 0.91312349 0.85474331 0.28783902 1 0 0.102737 0 0.969772 0 0 0.109401 0 1.035137 0 0 0.111805 0 1.034451 0 0.13228 0 0.106128 0.107739 0 1.035658 0
61
+ H H12 1 0.91312477 0.64525423 0.78784109 1 0 0.10273 0 0.969853 0 0 0.109399 0 1.035215 0 0 0.111806 0 1.034517 0 0.132263 0 0.106123 0.107736 0 1.035737 0
62
+ H H13 1 0.08687509 0.14525950 0.71215940 1 0 0.102706 0 0.969891 0 0 0.109384 0 1.035238 0 0 0.111782 0 1.034568 0 0.132318 0 0.106123 0.107721 0 1.03576 0
63
+ H H14 1 0.40248227 0.31047617 0.16203467 1 0 0.154898 0 0.977806 0 0 0.158441 0 1.046569 0 0 0.162203 0 1.044143 0 0.184732 0 0.100193 0.154873 0 1.049468 0
64
+ H H15 1 0.59751887 0.81047501 0.33796599 1 0 0.154883 0 0.977825 0 0 0.158418 0 1.046606 0 0 0.162178 0 1.044178 0 0.184748 0 0.10019 0.154852 0 1.049501 0
65
+ H H16 1 0.59751887 0.68952356 0.83796535 1 0 0.154928 0 0.977778 0 0 0.15848 0 1.04653 0 0 0.162241 0 1.044102 0 0.184735 0 0.100214 0.154911 0 1.049431 0
66
+ H H17 1 0.40248099 0.18952678 0.66203323 1 0 0.154888 0 0.977823 0 0 0.158418 0 1.046613 0 0 0.162179 0 1.044185 0 0.184765 0 0.100188 0.154851 0 1.049511 0
67
+ H H18 1 0.33444530 0.84526466 0.14401569 1 0 0.130561 0 0.977707 0 0 0.1374 0 1.044234 0 0 0.140483 0 1.04223 0 0.11272 0 0.105085 0.133727 0 1.048006 0
68
+ H H19 1 0.66555456 0.34526274 0.35598416 1 0 0.130563 0 0.977653 0 0 0.137391 0 1.04421 0 0 0.140477 0 1.042193 0 0.112729 0 0.105079 0.133719 0 1.047982 0
69
+ H H20 1 0.66555712 0.15473404 0.85598577 1 0 0.130579 0 0.977664 0 0 0.137412 0 1.044208 0 0 0.140494 0 1.042202 0 0.112743 0 0.105093 0.13374 0 1.047978 0
70
+ H H21 1 0.33444658 0.65473802 0.64401586 1 0 0.130531 0 0.977682 0 0 0.137354 0 1.04425 0 0 0.140443 0 1.042215 0 0.112715 0 0.105065 0.133681 0 1.048022 0
71
+ H H22 1 0.52154474 0.70889088 0.14274835 1 0 0.106598 0 1.009391 0 0 0.113634 0 1.076433 0 0 0.117044 0 1.075085 0 0.138701 0 0.089853 0.110876 0 1.078143 0
72
+ H H23 1 0.47845768 0.20888896 0.35725247 1 0 0.106694 0 1.00936 0 0 0.11371 0 1.076417 0 0 0.117123 0 1.075061 0 0.138701 0 0.089871 0.110952 0 1.078128 0
73
+ H H24 1 0.47845384 0.29110783 0.85725261 1 0 0.106638 0 1.009339 0 0 0.113675 0 1.076387 0 0 0.117089 0 1.075031 0 0.138645 0 0.089862 0.110912 0 1.07811 0
74
+ H H25 1 0.52154474 0.79111283 0.64274835 1 0 0.106662 0 1.00932 0 0 0.113657 0 1.076402 0 0 0.11707 0 1.075047 0 0.138716 0 0.089855 0.110895 0 1.078126 0
75
+ H H26 1 0.69684141 0.53981349 0.09202039 1 0 0.074707 0 0.960897 0 0 0.080632 0 1.028441 0 0 0.083089 0 1.026368 0 0.078512 0 0.109317 0.079293 0 1.02938 0
76
+ H H27 1 0.30315717 0.03981259 0.40797866 1 0 0.074687 0 0.960912 0 0 0.080607 0 1.028467 0 0 0.083064 0 1.026393 0 0.078561 0 0.10932 0.079268 0 1.029406 0
77
+ H H28 1 0.30315461 0.46018419 0.90797897 1 0 0.074757 0 0.960857 0 0 0.080673 0 1.028412 0 0 0.083128 0 1.026342 0 0.078568 0 0.109341 0.079334 0 1.029351 0
78
+ H H29 1 0.69684269 0.96018919 0.59202056 1 0 0.074714 0 0.96088 0 0 0.080639 0 1.028429 0 0 0.083092 0 1.02636 0 0.078526 0 0.109315 0.079301 0 1.029367 0
79
+ H H30 1 0.01682473 0.83806833 0.03430787 1 0 0.066175 0 0.953488 0 0 0.072155 0 1.025995 0 0 0.074558 0 1.0238 0 0.080584 0 0.104936 0.07035 0 1.027604 0
80
+ H H31 1 0.98317514 0.33806743 0.46569135 1 0 0.066143 0 0.953546 0 0 0.072132 0 1.026037 0 0 0.074537 0 1.023842 0 0.080606 0 0.104927 0.070326 0 1.027646 0
81
+ H H32 1 0.98317386 0.16193141 0.96569309 1 0 0.066191 0 0.953418 0 0 0.07211 0 1.025985 0 0 0.074506 0 1.023794 0 0.080542 0 0.104927 0.070304 0 1.027594 0
82
+ H H33 1 0.01682345 0.66193538 0.53430516 1 0 0.06614 0 0.953507 0 0 0.072093 0 1.02604 0 0 0.074495 0 1.023848 0 0.080565 0 0.10491 0.070288 0 1.027649 0
83
+ H H34 1 0.84901480 0.02524318 0.07783175 1 0 0.097998 0 0.992087 0 0 0.10315 0 1.062999 0 0 0.106197 0 1.062442 0 0.090668 0 0.099192 0.101116 0 1.063339 0
84
+ H H35 1 0.15098634 0.52524099 0.42216827 1 0 0.097995 0 0.992115 0 0 0.103161 0 1.062995 0 0 0.106211 0 1.062431 0 0.090633 0 0.099186 0.101111 0 1.063365 0
85
+ H H36 1 0.15098378 0.97475553 0.92216921 1 0 0.097977 0 0.992087 0 0 0.103139 0 1.062981 0 0 0.106186 0 1.062423 0 0.090574 0 0.099171 0.1011 0 1.063339 0
86
+ H H37 1 0.84901352 0.47475977 0.57783032 1 0 0.097976 0 0.992199 0 0 0.10319 0 1.063002 0 0 0.106242 0 1.062441 0 0.090644 0 0.099191 0.101127 0 1.06338 0
87
+ C C38 1 0.74151206 0.27934994 0.06818278 1 0 0.151342 0 3.660005 0 0 0.093654 0 3.924778 0 0 0.107411 0 3.93578 0 0.915886 0 0.134603 0.085459 0 3.915865 0
88
+ C C39 1 0.25849036 0.77935084 0.43181741 1 0 0.151327 0 3.660009 0 0 0.09363 0 3.924811 0 0 0.107388 0 3.935809 0 0.915733 0 0.134606 0.085436 0 3.915894 0
89
+ C C40 1 0.25849164 0.72064774 0.93181885 1 0 0.151467 0 3.66 0 0 0.093745 0 3.924809 0 0 0.107502 0 3.93581 0 0.915913 0 0.1346 0.08555 0 3.915895 0
90
+ C C41 1 0.74150823 0.22065095 0.56818101 1 0 0.151379 0 3.65992 0 0 0.093671 0 3.924744 0 0 0.10743 0 3.935743 0 0.915865 0 0.134604 0.085478 0 3.915827 0
91
+ C C42 1 0.85413014 0.22972164 0.20923500 1 0 -0.060312 0 3.640148 0 0 -0.099785 0 3.896057 0 0 -0.098307 0 3.913404 0 0.24423 0 -0.004112 -0.099769 0 3.883628 0
92
+ C C43 1 0.14587227 0.72972254 0.29076582 1 0 -0.060265 0 3.640229 0 0 -0.099755 0 3.896138 0 0 -0.098278 0 3.913492 0 0.243845 0 -0.004077 -0.099736 0 3.883708 0
93
+ C C44 1 0.14587483 0.77027501 0.79076679 1 0 -0.06022 0 3.640229 0 0 -0.099749 0 3.896105 0 0 -0.098289 0 3.913482 0 0.243903 0 -0.004078 -0.09973 0 3.883672 0
94
+ C C45 1 0.85412631 0.27028028 0.70923387 1 0 -0.060215 0 3.640205 0 0 -0.09974 0 3.8961 0 0 -0.098265 0 3.913453 0 0.244261 0 -0.004067 -0.099722 0 3.883669 0
95
+ C C46 1 0.96367442 0.31250261 0.17805245 1 0 -0.013115 0 3.774262 0 0 -0.045948 0 4.045525 0 0 -0.044092 0 4.064809 0 0.39716 0 -0.014657 -0.046833 0 4.031853 0
96
+ C C47 1 0.03632928 0.81250351 0.32194727 1 0 -0.013134 0 3.774245 0 0 -0.045965 0 4.045523 0 0 -0.044108 0 4.064806 0 0.39739 0 -0.014657 -0.04685 0 4.03185 0
97
+ C C48 1 0.03632928 0.68749301 0.82194918 1 0 -0.013121 0 3.77419 0 0 -0.045958 0 4.045445 0 0 -0.044097 0 4.064733 0 0.397039 0 -0.014647 -0.046843 0 4.031773 0
98
+ C C49 1 0.96367314 0.18749725 0.67805164 1 0 -0.013096 0 3.774128 0 0 -0.045942 0 4.045391 0 0 -0.044086 0 4.064674 0 0.396809 0 -0.014653 -0.046827 0 4.03172 0
99
+ C C50 1 0.56269899 0.13450354 0.14128796 1 0 0.134529 0 3.759211 0 0 0.122416 0 4.012292 0 0 0.125886 0 4.035253 0 0.339296 0 0.078535 0.120115 0 3.996537 0
100
+ C C51 1 0.43730215 0.63450340 0.35871270 1 0 0.134478 0 3.759196 0 0 0.122387 0 4.012284 0 0 0.125855 0 4.035248 0 0.339385 0 0.078517 0.120087 0 3.996528 0
101
+ C C52 1 0.43730471 0.86549414 0.85871430 1 0 0.134571 0 3.759182 0 0 0.122368 0 4.012408 0 0 0.125831 0 4.035375 0 0.339278 0 0.07853 0.120068 0 3.99665 0
102
+ C C53 1 0.56269899 0.36549941 0.64128669 1 0 0.134436 0 3.759298 0 0 0.12237 0 4.012363 0 0 0.12584 0 4.035325 0 0.339279 0 0.078531 0.120071 0 3.996607 0
103
+ C C54 1 0.42198555 0.20023239 0.15618389 1 0 -0.227978 0 3.628482 0 0 -0.252644 0 3.906413 0 0 -0.253584 0 3.923069 0 -0.217153 0 -0.094418 -0.251179 0 3.895694 0
104
+ C C55 1 0.57801431 0.70023123 0.34381533 1 0 -0.227947 0 3.628503 0 0 -0.252603 0 3.906423 0 0 -0.253536 0 3.923073 0 -0.217246 0 -0.094403 -0.251138 0 3.895704 0
105
+ C C56 1 0.57801687 0.79976734 0.84381757 1 0 -0.227982 0 3.628383 0 0 -0.252619 0 3.906319 0 0 -0.253553 0 3.92297 0 -0.21712 0 -0.094414 -0.251154 0 3.8956 0
106
+ C C57 1 0.42198555 0.29977056 0.65618262 1 0 -0.227932 0 3.628441 0 0 -0.25258 0 3.906341 0 0 -0.253515 0 3.92299 0 -0.217213 0 -0.094417 -0.251117 0 3.895623 0
107
+ C C58 1 0.38666168 0.94853613 0.14584684 1 0 -0.215122 0 3.681923 0 0 -0.237711 0 3.959868 0 0 -0.238223 0 3.978161 0 -0.250374 0 -0.098083 -0.236324 0 3.948232 0
108
+ C C59 1 0.61333818 0.44853626 0.35415365 1 0 -0.215123 0 3.68194 0 0 -0.237678 0 3.959874 0 0 -0.238186 0 3.978168 0 -0.250413 0 -0.098071 -0.236292 0 3.948239 0
109
+ C C60 1 0.61333946 0.05146361 0.85415445 1 0 -0.215179 0 3.681823 0 0 -0.237736 0 3.959755 0 0 -0.238244 0 3.978043 0 -0.250876 0 -0.09808 -0.23635 0 3.94812 0
110
+ C C61 1 0.38666296 0.55146553 0.64584573 1 0 -0.215007 0 3.681882 0 0 -0.237574 0 3.959845 0 0 -0.238097 0 3.978193 0 -0.250431 0 -0.098019 -0.236186 0 3.948206 0
111
+ C C62 1 0.54475756 0.98743518 0.13392711 1 0 -0.021583 0 3.786095 0 0 -0.016989 0 4.030737 0 0 -0.019903 0 4.054083 0 0.081361 0 -0.022734 -0.015102 0 4.014615 0
112
+ C C63 1 0.45524486 0.48743428 0.36607244 1 0 -0.021536 0 3.786066 0 0 -0.01702 0 4.030785 0 0 -0.019934 0 4.054132 0 0.081372 0 -0.022735 -0.015133 0 4.014663 0
113
+ C C64 1 0.45524230 0.01256250 0.86607465 1 0 -0.021542 0 3.785912 0 0 -0.016978 0 4.030673 0 0 -0.019889 0 4.054018 0 0.081884 0 -0.022786 -0.015091 0 4.01455 0
114
+ C C65 1 0.54475628 0.51256751 0.63392695 1 0 -0.021546 0 3.786104 0 0 -0.017043 0 4.030842 0 0 -0.01996 0 4.054186 0 0.08145 0 -0.022785 -0.015156 0 4.014719 0
115
+ C C66 1 0.66378549 0.88667108 0.11307676 1 0 0.127522 0 3.750598 0 0 0.139322 0 3.981631 0 0 0.145456 0 4.002041 0 -0.029963 0 0.010985 0.135289 0 3.967616 0
116
+ C C67 1 0.33621437 0.38667018 0.38692310 1 0 0.12754 0 3.750703 0 0 0.139386 0 3.981696 0 0 0.145521 0 4.002105 0 -0.029993 0 0.010995 0.135354 0 3.967678 0
117
+ C C68 1 0.33621437 0.11332660 0.88692437 1 0 0.127554 0 3.750479 0 0 0.139342 0 3.981561 0 0 0.145476 0 4.001971 0 -0.029979 0 0.011003 0.135311 0 3.967543 0
118
+ C C69 1 0.66378677 0.61333264 0.61307629 1 0 0.127562 0 3.750599 0 0 0.139383 0 3.981639 0 0 0.145518 0 4.002051 0 -0.029954 0 0.011023 0.135351 0 3.967618 0
119
+ C C70 1 0.62876862 0.74577274 0.11872836 1 0 -0.180557 0 3.726013 0 0 -0.195661 0 3.969021 0 0 -0.204068 0 3.99004 0 -0.073884 0 -0.095114 -0.190159 0 3.955483 0
120
+ C C71 1 0.37123380 0.24577287 0.38127120 1 0 -0.18072 0 3.72599 0 0 -0.195813 0 3.968963 0 0 -0.20422 0 3.98998 0 -0.073892 0 -0.095136 -0.190311 0 3.955427 0
121
+ C C72 1 0.37122868 0.25422391 0.88127244 1 0 -0.180587 0 3.725926 0 0 -0.195685 0 3.968941 0 0 -0.204093 0 3.989961 0 -0.073708 0 -0.095113 -0.190184 0 3.955401 0
122
+ C C73 1 0.62876862 0.75422995 0.61872836 1 0 -0.180716 0 3.726087 0 0 -0.195789 0 3.96911 0 0 -0.204196 0 3.990128 0 -0.073864 0 -0.095171 -0.190287 0 3.955571 0
123
+ C C74 1 0.72802593 0.64852100 0.09067086 1 0 0.131308 0 3.732681 0 0 0.101529 0 3.9845 0 0 0.109119 0 4.002007 0 0.479416 0 0.038931 0.096058 0 3.973055 0
124
+ C C75 1 0.27197265 0.14851805 0.40932883 1 0 0.131436 0 3.732531 0 0 0.101659 0 3.98436 0 0 0.109249 0 4.001862 0 0.479784 0 0.038989 0.096188 0 3.972915 0
125
+ C C76 1 0.27197137 0.35147771 0.90932930 1 0 0.131229 0 3.73253 0 0 0.101463 0 3.984325 0 0 0.109052 0 4.001834 0 0.479339 0 0.038904 0.095993 0 3.972879 0
126
+ C C77 1 0.72802593 0.85148271 0.59067023 1 0 0.131332 0 3.732699 0 0 0.101551 0 3.984497 0 0 0.109146 0 4.002002 0 0.479721 0 0.038975 0.096081 0 3.97305 0
127
+ C C78 1 0.90441628 0.81463682 0.05829038 1 0 0.120549 0 3.75385 0 0 0.090677 0 4.009775 0 0 0.098135 0 4.027797 0 0.448142 0 0.036468 0.085928 0 3.99749 0
128
+ C C79 1 0.09558485 0.31463490 0.44170901 1 0 0.120578 0 3.753953 0 0 0.090704 0 4.009897 0 0 0.09816 0 4.027919 0 0.448145 0 0.036508 0.085957 0 3.997608 0
129
+ C C80 1 0.09558230 0.18536188 0.94171058 1 0 0.120531 0 3.75384 0 0 0.090703 0 4.009746 0 0 0.098167 0 4.027761 0 0.448383 0 0.036496 0.085955 0 3.99746 0
130
+ C C81 1 0.90441373 0.68536586 0.55828813 1 0 0.120628 0 3.753845 0 0 0.090774 0 4.009776 0 0 0.098232 0 4.027798 0 0.447733 0 0.036554 0.086026 0 3.997482 0
131
+ C C82 1 0.80957334 0.91959870 0.08339391 1 0 -0.173325 0 3.706311 0 0 -0.192304 0 3.957738 0 0 -0.199799 0 3.978225 0 -0.001743 0 -0.093388 -0.187687 0 3.943989 0
132
+ C C83 1 0.19042908 0.41959575 0.41660500 1 0 -0.173361 0 3.706522 0 0 -0.192331 0 3.957881 0 0 -0.199825 0 3.978364 0 -0.001654 0 -0.093416 -0.187706 0 3.944136 0
133
+ C C84 1 0.19042396 0.08040001 0.91660625 1 0 -0.173347 0 3.706274 0 0 -0.192328 0 3.95771 0 0 -0.19982 0 3.978191 0 -0.001703 0 -0.093398 -0.187712 0 3.943958 0
134
+ C C85 1 0.80957206 0.58040604 0.58339311 1 0 -0.17335 0 3.706567 0 0 -0.192356 0 3.957949 0 0 -0.199856 0 3.978438 0 -0.001633 0 -0.093401 -0.187716 0 3.944216 0
135
+ S S86 1 0.26732164 0.08434807 0.16361392 1 0 0.214907 0 2.737096 0 0 0.23052 0 3.079396 0 0 0.225906 0 3.091777 0 0.289512 0 0.111514 0.232997 0 3.071495 0
136
+ S S87 1 0.73267950 0.58434794 0.33638737 1 0 0.214889 0 2.737085 0 0 0.230492 0 3.079383 0 0 0.225876 0 3.09176 0 0.289504 0 0.111499 0.232971 0 3.071483 0
137
+ S S88 1 0.73268078 0.91565166 0.83638818 1 0 0.214909 0 2.737025 0 0 0.230527 0 3.079303 0 0 0.225913 0 3.091681 0 0.289431 0 0.111524 0.233005 0 3.071403 0
138
+ S S89 1 0.26732036 0.41565488 0.66361121 1 0 0.214818 0 2.737073 0 0 0.230428 0 3.079357 0 0 0.225814 0 3.091738 0 0.289546 0 0.111475 0.232906 0 3.071456 0
139
+ N N90 1 0.89273120 0.34173599 0.09031574 1 0 -0.373812 0 3.251933 0 0 -0.303056 0 3.532197 0 0 -0.32175 0 3.548871 0 -1.214786 0 -0.35393 -0.290111 0 3.519182 0
140
+ N N91 1 0.10727121 0.84173791 0.40968381 1 0 -0.373769 0 3.251899 0 0 -0.303 0 3.532143 0 0 -0.321702 0 3.548843 0 -1.214628 0 -0.353919 -0.290057 0 3.519129 0
141
+ N N92 1 0.10727249 0.65826169 0.90968652 1 0 -0.373835 0 3.251875 0 0 -0.303055 0 3.532146 0 0 -0.321747 0 3.548817 0 -1.214445 0 -0.353938 -0.290111 0 3.519131 0
142
+ N N93 1 0.89272993 0.15826388 0.59031430 1 0 -0.373836 0 3.251803 0 0 -0.303065 0 3.532072 0 0 -0.321761 0 3.548752 0 -1.214362 0 -0.353937 -0.29012 0 3.519056 0
143
+ N N94 1 0.71297539 0.20981791 0.13862000 1 0 -0.082855 0 3.601488 0 0 0.011305 0 3.806599 0 0 -0.003181 0 3.831929 0 -1.25042 0 -0.228499 0.020111 0 3.788869 0
144
+ N N95 1 0.28702575 0.70981778 0.36138066 1 0 -0.082861 0 3.601485 0 0 0.011306 0 3.806602 0 0 -0.003179 0 3.831932 0 -1.250462 0 -0.228511 0.020113 0 3.788868 0
145
+ N N96 1 0.28702830 0.79017874 0.86138226 1 0 -0.083029 0 3.601725 0 0 0.011202 0 3.806844 0 0 -0.00328 0 3.832175 0 -1.250503 0 -0.228488 0.02001 0 3.789109 0
146
+ N N97 1 0.71297284 0.29018298 0.63861839 1 0 -0.082819 0 3.601566 0 0 0.011337 0 3.806687 0 0 -0.003148 0 3.832018 0 -1.250465 0 -0.228491 0.020144 0 3.78895 0
147
+ N N98 1 0.86401418 0.68102525 0.06001085 1 0 -0.325406 0 3.267515 0 0 -0.25042 0 3.527978 0 0 -0.269053 0 3.546987 0 -1.213018 0 -0.333451 -0.237983 0 3.514951 0
148
+ N N99 1 0.13598569 0.18102538 0.43998836 1 0 -0.325432 0 3.267487 0 0 -0.250471 0 3.527982 0 0 -0.269106 0 3.546994 0 -1.213455 0 -0.333504 -0.238034 0 3.514953 0
149
+ N N100 1 0.13598313 0.31897243 0.93998994 1 0 -0.32537 0 3.267443 0 0 -0.250377 0 3.527884 0 0 -0.269004 0 3.546876 0 -1.213233 0 -0.333457 -0.237942 0 3.514862 0
150
+ N N101 1 0.86401290 0.81897744 0.56000878 1 0 -0.325372 0 3.267404 0 0 -0.25039 0 3.527877 0 0 -0.26902 0 3.546872 0 -1.213069 0 -0.333471 -0.237958 0 3.514867 0
151
+ Cl Cl102 1 0.27870356 0.54471107 0.12597616 1 0 -0.624266 0 0.801376 0 0 -0.566585 0 1.045235 0 0 -0.581192 0 1.028069 0 -0.716884 0 -0.350827 -0.555218 0 1.05815 0
152
+ Cl Cl103 1 0.72129502 0.04471325 0.37402416 1 0 -0.624262 0 0.801373 0 0 -0.566576 0 1.04524 0 0 -0.581184 0 1.028071 0 -0.716871 0 -0.350825 -0.555209 0 1.058154 0
153
+ Cl Cl104 1 0.72129502 0.45528661 0.87402544 1 0 -0.624263 0 0.801365 0 0 -0.566585 0 1.045232 0 0 -0.581195 0 1.028064 0 -0.716869 0 -0.350825 -0.555217 0 1.058148 0
154
+ Cl Cl105 1 0.27870356 0.95528956 0.62597743 1 0 -0.62426 0 0.80135 0 0 -0.566579 0 1.04521 0 0 -0.581186 0 1.028043 0 -0.716885 0 -0.350832 -0.555211 0 1.058126 0
qmof_database/relaxed_structures/qmof-006d43a.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH7C8(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.12511281
5
+ _cell_length_b 10.33470313
6
+ _cell_length_c 12.75828191
7
+ _cell_angle_alpha 109.74039347
8
+ _cell_angle_beta 89.99987064
9
+ _cell_angle_gamma 90.00035474
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH7C8(NO2)2
12
+ _chemical_formula_sum 'Ag4 H28 C32 N8 O16'
13
+ _cell_volume 884.25786853
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.95054508 0.42454626 0.87863760 1 0 0.513739 0 1.467849 0 0 0.368298 0 1.922724 0 0 0.398082 0 1.87192 0 0 0.466667 0.350467 0 1.956365 0
49
+ Ag Ag1 1 0.45054437 0.57545416 0.62136178 1 0 0.513742 0 1.467838 0 0 0.368317 0 1.922714 0 0 0.398103 0 1.871905 0 0 0.466673 0.350488 0 1.956357 0
50
+ Ag Ag2 1 0.04944857 0.57545568 0.12136385 1 0 0.513737 0 1.467915 0 0 0.36834 0 1.922739 0 0 0.39812 0 1.871939 0 0 0.466696 0.35051 0 1.956383 0
51
+ Ag Ag3 1 0.54945911 0.42454572 0.37863676 1 0 0.513701 0 1.467863 0 0 0.368259 0 1.922742 0 0 0.398039 0 1.87194 0 0 0.466657 0.350426 0 1.956385 0
52
+ H H4 1 0.62424100 0.63602679 0.88904709 1 0 0.107123 0 0.954928 0 0 0.113258 0 1.020442 0 0 0.115715 0 1.01933 0 0 0.120573 0.111435 0 1.021577 0
53
+ H H5 1 0.12424264 0.36397122 0.61095361 1 0 0.107138 0 0.954857 0 0 0.113274 0 1.020368 0 0 0.115732 0 1.019254 0 0 0.120576 0.111451 0 1.021502 0
54
+ H H6 1 0.37574142 0.36397514 0.11094965 1 0 0.107108 0 0.954967 0 0 0.113218 0 1.020517 0 0 0.115672 0 1.01941 0 0 0.120541 0.111394 0 1.02165 0
55
+ H H7 1 0.87575802 0.63602559 0.38904802 1 0 0.107136 0 0.954931 0 0 0.113259 0 1.020471 0 0 0.115716 0 1.01936 0 0 0.120572 0.111436 0 1.021605 0
56
+ H H8 1 0.62952618 0.21241646 0.81506971 1 0 0.105957 0 0.955827 0 0 0.110656 0 1.024214 0 0 0.11389 0 1.021202 0 0 0.122948 0.108212 0 1.026711 0
57
+ H H9 1 0.12952571 0.78758364 0.68493234 1 0 0.10596 0 0.955836 0 0 0.110654 0 1.024223 0 0 0.113886 0 1.021216 0 0 0.122949 0.108211 0 1.026719 0
58
+ H H10 1 0.37047729 0.78758446 0.18493225 1 0 0.105972 0 0.955834 0 0 0.11067 0 1.024212 0 0 0.113903 0 1.021202 0 0 0.12295 0.108227 0 1.026709 0
59
+ H H11 1 0.87048057 0.21241523 0.31506985 1 0 0.105987 0 0.955794 0 0 0.110673 0 1.024181 0 0 0.113907 0 1.02117 0 0 0.122959 0.108229 0 1.026676 0
60
+ H H12 1 0.27698858 0.20929977 0.81772248 1 0 0.093128 0 0.941319 0 0 0.101006 0 1.005197 0 0 0.103069 0 1.004225 0 0 0.121941 0.099326 0 1.006399 0
61
+ H H13 1 0.77698916 0.79069890 0.68227978 1 0 0.093136 0 0.941333 0 0 0.101042 0 1.005173 0 0 0.103098 0 1.004209 0 0 0.121972 0.099365 0 1.006372 0
62
+ H H14 1 0.72301208 0.79069396 0.18227831 1 0 0.093103 0 0.941425 0 0 0.101016 0 1.005262 0 0 0.103074 0 1.004296 0 0 0.121985 0.099363 0 1.006438 0
63
+ H H15 1 0.22302133 0.20930408 0.31772431 1 0 0.093103 0 0.941386 0 0 0.101025 0 1.005223 0 0 0.103082 0 1.004258 0 0 0.121959 0.099375 0 1.006392 0
64
+ H H16 1 0.26915889 0.63314721 0.88734998 1 0 0.108957 0 0.956072 0 0 0.115222 0 1.020781 0 0 0.117919 0 1.018811 0 0 0.12315 0.113263 0 1.022415 0
65
+ H H17 1 0.76915875 0.36685039 0.61265043 1 0 0.10896 0 0.956084 0 0 0.115162 0 1.020866 0 0 0.117857 0 1.018901 0 0 0.123137 0.113203 0 1.022498 0
66
+ H H18 1 0.73082493 0.36684444 0.11264554 1 0 0.109046 0 0.95597 0 0 0.115256 0 1.020779 0 0 0.117949 0 1.018815 0 0 0.123168 0.113296 0 1.022412 0
67
+ H H19 1 0.23083770 0.63315156 0.38735181 1 0 0.108936 0 0.956103 0 0 0.115134 0 1.020872 0 0 0.117827 0 1.018912 0 0 0.123126 0.113175 0 1.022503 0
68
+ H H20 1 0.11639824 0.06624582 0.10653024 1 0 0.110003 0 0.962178 0 0 0.120265 0 1.022624 0 0 0.123377 0 1.021489 0 0 0.103583 0.117941 0 1.023822 0
69
+ H H21 1 0.61639223 0.93375895 0.39347278 1 0 0.109995 0 0.962244 0 0 0.120272 0 1.022654 0 0 0.123382 0 1.021526 0 0 0.103579 0.117948 0 1.023852 0
70
+ H H22 1 0.88361365 0.93376127 0.89347811 1 0 0.109956 0 0.962139 0 0 0.120316 0 1.022482 0 0 0.123428 0 1.021344 0 0 0.103554 0.117992 0 1.023682 0
71
+ H H23 1 0.38361124 0.06623989 0.60652313 1 0 0.109922 0 0.962175 0 0 0.120281 0 1.022514 0 0 0.123394 0 1.021378 0 0 0.103542 0.117958 0 1.023713 0
72
+ H H24 1 0.95952041 0.09126792 0.81654230 1 0 0.397375 0 0.909118 0 0 0.363432 0 0.992704 0 0 0.376891 0 0.974659 0 0 0.292122 0.354025 0 1.002168 0
73
+ H H25 1 0.45951121 0.90873048 0.68345731 1 0 0.397363 0 0.909186 0 0 0.363415 0 0.992776 0 0 0.376873 0 0.974696 0 0 0.292117 0.354008 0 1.002243 0
74
+ H H26 1 0.04048447 0.90873505 0.18346101 1 0 0.397407 0 0.909075 0 0 0.363468 0 0.992657 0 0 0.376927 0 0.974607 0 0 0.292141 0.354064 0 1.002118 0
75
+ H H27 1 0.54048104 0.09126837 0.31653860 1 0 0.39733 0 0.909169 0 0 0.363422 0 0.992696 0 0 0.37688 0 0.974667 0 0 0.292146 0.354017 0 1.002157 0
76
+ H H28 1 0.07492519 0.88239865 0.53738990 1 0 0.125867 0 0.946889 0 0 0.130426 0 1.013068 0 0 0.134666 0 1.011168 0 0 0.111451 0.127524 0 1.014088 0
77
+ H H29 1 0.57492983 0.11760017 0.96260795 1 0 0.125829 0 0.946936 0 0 0.130411 0 1.01307 0 0 0.134648 0 1.01117 0 0 0.111453 0.127508 0 1.014089 0
78
+ H H30 1 0.92507547 0.11760329 0.46261234 1 0 0.125852 0 0.946885 0 0 0.130416 0 1.013057 0 0 0.134654 0 1.011164 0 0 0.111449 0.127514 0 1.014077 0
79
+ H H31 1 0.42507645 0.88239765 0.03738847 1 0 0.125855 0 0.946828 0 0 0.130397 0 1.013037 0 0 0.134636 0 1.011137 0 0 0.111439 0.127491 0 1.014062 0
80
+ C C32 1 0.54504045 0.54112574 0.87345849 1 0 0.069829 0 3.653978 0 0 0.039259 0 3.908009 0 0 0.042232 0 3.924952 0 0 0.050128 0.03675 0 3.897383 0
81
+ C C33 1 0.04504008 0.45887194 0.62654300 1 0 0.069714 0 3.653848 0 0 0.039147 0 3.907905 0 0 0.042124 0 3.924839 0 0 0.050083 0.036639 0 3.897281 0
82
+ C C34 1 0.45494899 0.45887414 0.12654162 1 0 0.069856 0 3.65406 0 0 0.039395 0 3.907996 0 0 0.042365 0 3.924941 0 0 0.0502 0.036882 0 3.897374 0
83
+ C C35 1 0.95496339 0.54112691 0.37345526 1 0 0.06975 0 3.653802 0 0 0.039177 0 3.90782 0 0 0.042152 0 3.924756 0 0 0.05012 0.036664 0 3.897203 0
84
+ C C36 1 0.54876293 0.30669082 0.83349381 1 0 0.086685 0 3.642204 0 0 0.05598 0 3.890922 0 0 0.058625 0 3.908665 0 0 0.056185 0.054017 0 3.879376 0
85
+ C C37 1 0.04876310 0.69330893 0.66650746 1 0 0.086651 0 3.642211 0 0 0.055967 0 3.890898 0 0 0.058613 0 3.908635 0 0 0.056183 0.054005 0 3.879354 0
86
+ C C38 1 0.45123493 0.69330803 0.16650445 1 0 0.0866 0 3.642257 0 0 0.055914 0 3.890988 0 0 0.058559 0 3.90873 0 0 0.056188 0.053949 0 3.87945 0
87
+ C C39 1 0.95124038 0.30669301 0.33349243 1 0 0.086635 0 3.642316 0 0 0.055964 0 3.891019 0 0 0.058609 0 3.908758 0 0 0.056168 0.054 0 3.879481 0
88
+ C C40 1 0.35381724 0.30518073 0.83404796 1 0 0.092163 0 3.645673 0 0 0.061832 0 3.896333 0 0 0.064813 0 3.914184 0 0 0.056438 0.059361 0 3.885179 0
89
+ C C41 1 0.85381843 0.69481825 0.66595429 1 0 0.092158 0 3.645737 0 0 0.061818 0 3.896377 0 0 0.064805 0 3.914231 0 0 0.056445 0.059347 0 3.885223 0
90
+ C C42 1 0.64617501 0.69481710 0.16595473 1 0 0.092206 0 3.645771 0 0 0.061867 0 3.896401 0 0 0.06485 0 3.914258 0 0 0.056376 0.059374 0 3.885239 0
91
+ C C43 1 0.14618224 0.30518163 0.33404504 1 0 0.092179 0 3.645882 0 0 0.061797 0 3.896539 0 0 0.064782 0 3.914397 0 0 0.056448 0.059304 0 3.885372 0
92
+ C C44 1 0.34955863 0.53929534 0.87292144 1 0 0.072024 0 3.661204 0 0 0.040487 0 3.920512 0 0 0.043799 0 3.936053 0 0 0.050081 0.037464 0 3.911442 0
93
+ C C45 1 0.84955787 0.46070157 0.62707789 1 0 0.072098 0 3.66112 0 0 0.040596 0 3.920458 0 0 0.043894 0 3.936024 0 0 0.050128 0.037574 0 3.911388 0
94
+ C C46 1 0.65043081 0.46070146 0.12707783 1 0 0.071921 0 3.661008 0 0 0.040289 0 3.92048 0 0 0.043634 0 3.935962 0 0 0.050025 0.037266 0 3.911407 0
95
+ C C47 1 0.15044981 0.53929728 0.37291724 1 0 0.07206 0 3.661018 0 0 0.04058 0 3.920333 0 0 0.043895 0 3.935867 0 0 0.050108 0.037555 0 3.911266 0
96
+ C C48 1 0.01157540 0.19415438 0.01327805 1 0 0.677183 0 3.909244 0 0 0.633342 0 4.198624 0 0 0.666931 0 4.191299 0 0 0.197958 0.610931 0 4.202162 0
97
+ C C49 1 0.51157909 0.80584892 0.48672470 1 0 0.677336 0 3.909195 0 0 0.633521 0 4.198501 0 0 0.667112 0 4.191169 0 0 0.198105 0.61111 0 4.202044 0
98
+ C C50 1 0.98842246 0.80584757 0.98672576 1 0 0.677357 0 3.909147 0 0 0.633565 0 4.198458 0 0 0.667154 0 4.19113 0 0 0.198114 0.611155 0 4.202 0
99
+ C C51 1 0.48842578 0.19415095 0.51327227 1 0 0.677218 0 3.909226 0 0 0.633428 0 4.198541 0 0 0.667018 0 4.19121 0 0 0.198059 0.611017 0 4.202083 0
100
+ C C52 1 0.03603893 0.06014599 0.03239299 1 0 -0.168819 0 3.666464 0 0 -0.184155 0 3.913724 0 0 -0.190565 0 3.931967 0 0 -0.091398 -0.179996 0 3.901539 0
101
+ C C53 1 0.53603408 0.93985741 0.46760898 1 0 -0.168973 0 3.666771 0 0 -0.184313 0 3.914012 0 0 -0.190727 0 3.932258 0 0 -0.091432 -0.180157 0 3.901831 0
102
+ C C54 1 0.96397156 0.93985904 0.96761401 1 0 -0.16895 0 3.66658 0 0 -0.184395 0 3.913821 0 0 -0.190811 0 3.932065 0 0 -0.091384 -0.180241 0 3.901641 0
103
+ C C55 1 0.46396939 0.06014349 0.53238827 1 0 -0.168791 0 3.666654 0 0 -0.184232 0 3.913871 0 0 -0.190646 0 3.932116 0 0 -0.091358 -0.180076 0 3.901691 0
104
+ C C56 1 0.96134519 0.07522417 0.65764219 1 0 0.675587 0 3.833852 0 0 0.633502 0 4.123467 0 0 0.66692 0 4.113872 0 0 0.221976 0.610678 0 4.129714 0
105
+ C C57 1 0.46134812 0.92477218 0.84235843 1 0 0.675739 0 3.833825 0 0 0.633553 0 4.123563 0 0 0.666971 0 4.113967 0 0 0.221979 0.610729 0 4.12981 0
106
+ C C58 1 0.03865127 0.92477777 0.34236084 1 0 0.675431 0 3.833956 0 0 0.633354 0 4.12356 0 0 0.666772 0 4.113967 0 0 0.221915 0.610528 0 4.129805 0
107
+ C C59 1 0.53865114 0.07522358 0.15763900 1 0 0.675458 0 3.833852 0 0 0.633403 0 4.12344 0 0 0.666819 0 4.113849 0 0 0.221964 0.610577 0 4.129684 0
108
+ C C60 1 0.01283117 0.98163623 0.54505605 1 0 -0.154722 0 3.64444 0 0 -0.175097 0 3.897737 0 0 -0.180952 0 3.912481 0 0 -0.074487 -0.171283 0 3.888146 0
109
+ C C61 1 0.51283494 0.01836233 0.95494102 1 0 -0.154774 0 3.644574 0 0 -0.175112 0 3.897864 0 0 -0.180964 0 3.912606 0 0 -0.074501 -0.171301 0 3.888277 0
110
+ C C62 1 0.98716950 0.01836674 0.45494647 1 0 -0.154633 0 3.644499 0 0 -0.175015 0 3.897794 0 0 -0.180869 0 3.912538 0 0 -0.074493 -0.1712 0 3.888205 0
111
+ C C63 1 0.48717134 0.98163548 0.04505069 1 0 -0.154594 0 3.644488 0 0 -0.174966 0 3.897766 0 0 -0.180818 0 3.91251 0 0 -0.074456 -0.171154 0 3.888176 0
112
+ N N64 1 0.64445874 0.42517258 0.85620322 1 0 -0.23588 0 3.290366 0 0 -0.152106 0 3.558052 0 0 -0.166434 0 3.574627 0 0 -0.322854 -0.142348 0 3.546788 0
113
+ N N65 1 0.14445794 0.57482655 0.64379776 1 0 -0.235813 0 3.290239 0 0 -0.152049 0 3.557925 0 0 -0.166375 0 3.574497 0 0 -0.322842 -0.142291 0 3.546661 0
114
+ N N66 1 0.35553490 0.57482627 0.14379583 1 0 -0.23582 0 3.290548 0 0 -0.15211 0 3.558273 0 0 -0.166438 0 3.57485 0 0 -0.322873 -0.142356 0 3.547012 0
115
+ N N67 1 0.85554273 0.42517334 0.35620392 1 0 -0.23579 0 3.290268 0 0 -0.152014 0 3.557947 0 0 -0.16634 0 3.57452 0 0 -0.322832 -0.142257 0 3.546683 0
116
+ N N68 1 0.25396386 0.42177293 0.85599417 1 0 -0.247808 0 3.325675 0 0 -0.166731 0 3.604809 0 0 -0.180612 0 3.618751 0 0 -0.327665 -0.157377 0 3.595698 0
117
+ N N69 1 0.75396409 0.57822460 0.64400546 1 0 -0.247815 0 3.325671 0 0 -0.166751 0 3.604841 0 0 -0.180629 0 3.618774 0 0 -0.327712 -0.157397 0 3.595733 0
118
+ N N70 1 0.74603119 0.57822283 0.14400404 1 0 -0.247807 0 3.325652 0 0 -0.166714 0 3.604819 0 0 -0.180601 0 3.618765 0 0 -0.327688 -0.157364 0 3.59572 0
119
+ N N71 1 0.24603938 0.42177426 0.35599516 1 0 -0.2478 0 3.325595 0 0 -0.166727 0 3.604752 0 0 -0.180607 0 3.618692 0 0 -0.327698 -0.157373 0 3.595649 0
120
+ O O72 1 0.07211792 0.30020188 0.08774772 1 0 -0.623586 0 1.946148 0 0 -0.571679 0 2.192506 0 0 -0.597323 0 2.183624 0 0 -0.321981 -0.55443 0 2.19793 0
121
+ O O73 1 0.57212237 0.69980271 0.41225452 1 0 -0.62361 0 1.946109 0 0 -0.57178 0 2.192561 0 0 -0.597423 0 2.183676 0 0 -0.322077 -0.55453 0 2.197985 0
122
+ O O74 1 0.92788274 0.69980418 0.91225642 1 0 -0.623611 0 1.94609 0 0 -0.57179 0 2.192538 0 0 -0.59743 0 2.183649 0 0 -0.322066 -0.554543 0 2.197966 0
123
+ O O75 1 0.42787830 0.30019819 0.58774116 1 0 -0.623617 0 1.946087 0 0 -0.571786 0 2.192518 0 0 -0.597429 0 2.183629 0 0 -0.322064 -0.554536 0 2.197944 0
124
+ O O76 1 0.92803063 0.19539471 0.92348536 1 0 -0.670035 0 2.062363 0 0 -0.60124 0 2.311406 0 0 -0.629883 0 2.29823 0 0 -0.335662 -0.581256 0 2.318564 0
125
+ O O77 1 0.42802654 0.80460458 0.57651452 1 0 -0.670046 0 2.062354 0 0 -0.601246 0 2.311382 0 0 -0.629887 0 2.298193 0 0 -0.335677 -0.581262 0 2.318543 0
126
+ O O78 1 0.07197284 0.80460518 0.07651710 1 0 -0.670077 0 2.062337 0 0 -0.601278 0 2.311322 0 0 -0.62992 0 2.298143 0 0 -0.335707 -0.581295 0 2.318481 0
127
+ O O79 1 0.57197412 0.19539426 0.42348217 1 0 -0.669962 0 2.062445 0 0 -0.601169 0 2.311395 0 0 -0.629807 0 2.29822 0 0 -0.335659 -0.581185 0 2.318553 0
128
+ O O80 1 0.89708704 0.19178661 0.67529207 1 0 -0.566172 0 1.954826 0 0 -0.519372 0 2.185728 0 0 -0.540874 0 2.177552 0 0 -0.289625 -0.504747 0 2.191423 0
129
+ O O81 1 0.39709462 0.80820537 0.82470743 1 0 -0.566268 0 1.954872 0 0 -0.51945 0 2.18588 0 0 -0.540955 0 2.177703 0 0 -0.289647 -0.504822 0 2.191571 0
130
+ O O82 1 0.10290660 0.80821328 0.32470961 1 0 -0.566115 0 1.95477 0 0 -0.519311 0 2.185671 0 0 -0.540816 0 2.177496 0 0 -0.289595 -0.504685 0 2.191365 0
131
+ O O83 1 0.60289903 0.19179142 0.17528792 1 0 -0.566129 0 1.954751 0 0 -0.519336 0 2.185646 0 0 -0.540842 0 2.177475 0 0 -0.289623 -0.504711 0 2.19134 0
132
+ O O84 1 0.99329796 0.02024040 0.73646014 1 0 -0.568599 0 2.074351 0 0 -0.516536 0 2.29908 0 0 -0.540234 0 2.281977 0 0 -0.331532 -0.499903 0 2.308541 0
133
+ O O85 1 0.49329048 0.97975608 0.76353968 1 0 -0.56861 0 2.074319 0 0 -0.516541 0 2.299144 0 0 -0.54024 0 2.282017 0 0 -0.331527 -0.499907 0 2.308605 0
134
+ O O86 1 0.00670551 0.97976154 0.26354210 1 0 -0.568555 0 2.074394 0 0 -0.516518 0 2.299139 0 0 -0.540216 0 2.282033 0 0 -0.33151 -0.499886 0 2.308604 0
135
+ O O87 1 0.50670317 0.02024174 0.23645830 1 0 -0.568483 0 2.074332 0 0 -0.516478 0 2.299058 0 0 -0.540175 0 2.281967 0 0 -0.331525 -0.499848 0 2.308525 0
qmof_database/relaxed_structures/qmof-011c163.cif ADDED
@@ -0,0 +1,205 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H9C15N16
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 24.24905124
5
+ _cell_length_b 26.87969009
6
+ _cell_length_c 26.86915425
7
+ _cell_angle_alpha 92.64840751
8
+ _cell_angle_beta 102.19556083
9
+ _cell_angle_gamma 90.68659608
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H9C15N16
12
+ _chemical_formula_sum 'Cu12 H36 C60 N64'
13
+ _cell_volume 17095.73707536
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.57587664 0.41573437 0.65404937 1 0.544889 0 0.485156 0.203077 0 2.1144 0
35
+ Cu Cu1 1 0.59211606 0.37107118 0.54890171 1 0.545741 0 0.495344 0.213886 0 2.128207 0
36
+ Cu Cu2 1 0.55449182 0.29943244 0.62517657 1 0.548589 0 0.490567 0.212884 0 2.097991 0
37
+ Cu Cu3 1 0.40243184 0.08385107 0.15339421 1 0.542774 0 0.489537 0.202672 0 2.138547 0
38
+ Cu Cu4 1 0.31828717 0.12581646 0.05973148 1 0.55009 0 0.490148 0.217467 0 2.074825 0
39
+ Cu Cu5 1 0.43858654 0.18178897 0.10950068 1 0.545841 0 0.489098 0.208094 0 2.103797 0
40
+ Cu Cu6 1 0.07686830 0.58789132 0.80760191 1 0.547603 0 0.491835 0.212887 0 2.099171 0
41
+ Cu Cu7 1 0.14842483 0.61735072 0.91994331 1 0.545742 0 0.484487 0.202419 0 2.103671 0
42
+ Cu Cu8 1 0.02399329 0.65589379 0.88353703 1 0.549171 0 0.492823 0.217343 0 2.09504 0
43
+ Cu Cu9 1 0.99178400 0.94050185 0.39530994 1 0.552154 0 0.493811 0.220213 0 2.09742 0
44
+ Cu Cu10 1 0.91492305 0.89154967 0.45475407 1 0.538815 0 0.489603 0.203197 0 2.153123 0
45
+ Cu Cu11 1 0.98511089 0.81710394 0.39963946 1 0.551196 0 0.484439 0.210061 0 2.068109 0
46
+ H H12 1 0.64658873 0.51898246 0.65784638 1 0.071998 0 0.121076 0.11412 0 0.987047 0
47
+ H H13 1 0.63242034 0.46683694 0.50050326 1 0.121603 0 0.127573 0.122089 0 0.977756 0
48
+ H H14 1 0.47442818 0.27262841 0.70035104 1 0.150131 0 0.128467 0.123508 0 0.978104 0
49
+ H H15 1 0.51044528 0.42886298 0.74359988 1 0.097294 0 0.119513 0.111149 0 0.989602 0
50
+ H H16 1 0.62663117 0.29461120 0.46965671 1 0.104546 0 0.123729 0.117141 0 0.981982 0
51
+ H H17 1 0.59192034 0.19374390 0.58113338 1 0.120102 0 0.127468 0.122238 0 0.978626 0
52
+ H H18 1 0.33747347 0.98670900 0.17099899 1 0.087233 0 0.1204 0.112879 0 0.985797 0
53
+ H H19 1 0.21738556 0.04260733 0.04386077 1 0.124685 0 0.128849 0.123923 0 0.977629 0
54
+ H H20 1 0.55611093 0.20880816 0.18985709 1 0.114589 0 0.127042 0.122044 0 0.979053 0
55
+ H H21 1 0.50272605 0.07238000 0.24763783 1 0.105206 0 0.120639 0.112407 0 0.988822 0
56
+ H H22 1 0.27287772 0.19786082 0.97053850 1 0.122208 0 0.128951 0.124524 0 0.976835 0
57
+ H H23 1 0.43590101 0.26788307 0.03440580 1 0.106792 0 0.119367 0.111038 0 0.990419 0
58
+ H H24 1 0.15600561 0.50747422 0.77127545 1 0.093628 0 0.12883 0.123383 0 0.979899 0
59
+ H H25 1 0.25054766 0.54396280 0.92460566 1 0.09256 0 0.118994 0.110259 0 0.991136 0
60
+ H H26 1 0.90435499 0.67751378 0.81355138 1 0.102745 0 0.127379 0.122057 0 0.982458 0
61
+ H H27 1 0.98006709 0.59048673 0.70667410 1 0.095127 0 0.124566 0.118889 0 0.979782 0
62
+ H H28 1 0.18718330 0.68207389 0.02447814 1 0.119863 0 0.1198 0.111926 0 0.989222 0
63
+ H H29 1 0.01373214 0.72753122 0.97816918 1 0.112211 0 0.128812 0.123803 0 0.978827 0
64
+ H H30 1 0.94044101 0.05247666 0.38491013 1 0.117516 0 0.129477 0.125256 0 0.974931 0
65
+ H H31 1 0.82979762 0.97673366 0.46563910 1 0.088829 0 0.120537 0.112642 0 0.98832 0
66
+ H H32 1 0.05480625 0.78989679 0.31455744 1 0.091842 0 0.120441 0.113584 0 0.98767 0
67
+ H H33 1 0.07865988 0.95025924 0.32763671 1 0.107833 0 0.126678 0.121064 0 0.982688 0
68
+ H H34 1 0.85585779 0.81981206 0.51428972 1 0.095252 0 0.120757 0.112237 0 0.989256 0
69
+ H H35 1 0.94438609 0.71105716 0.43821917 1 0.10813 0 0.128052 0.123501 0 0.977173 0
70
+ H H36 1 0.27127072 0.89889440 0.16404885 1 0.159239 0 0.139133 0.149728 0 0.977937 0
71
+ H H37 1 0.73996752 0.58384528 0.64094358 1 0.114512 0 0.137024 0.151662 0 0.98897 0
72
+ H H38 1 0.74215474 0.02891036 0.40480682 1 0.142289 0 0.139818 0.149557 0 0.980691 0
73
+ H H39 1 0.32485297 0.46172222 0.91103234 1 0.157721 0 0.13675 0.148976 0 0.98 0
74
+ H H40 1 0.09505964 0.80258328 0.20980531 1 0.164274 0 0.137495 0.152838 0 0.987388 0
75
+ H H41 1 0.44706509 0.41652596 0.82458651 1 0.12656 0 0.136796 0.149816 0 0.978897 0
76
+ H H42 1 0.87603824 0.60717326 0.62829971 1 0.179164 0 0.139815 0.156326 0 0.995105 0
77
+ H H43 1 0.60491741 0.07329777 0.32046983 1 0.139168 0 0.140919 0.151271 0 0.976541 0
78
+ H H44 1 0.20216930 0.76796196 0.10107160 1 0.151862 0 0.139377 0.151454 0 0.977159 0
79
+ H H45 1 0.68855569 0.21543641 0.43084753 1 0.176965 0 0.142026 0.156175 0 0.986781 0
80
+ H H46 1 0.41845801 0.33178138 0.94955412 1 0.101655 0 0.136899 0.148882 0 0.980174 0
81
+ H H47 1 0.79120478 0.74580730 0.54131506 1 0.124837 0 0.145216 0.15718 0 0.967514 0
82
+ C C48 1 0.63856577 0.49879414 0.62101592 1 0.44856 0 0.005354 -0.055334 0 3.962352 0
83
+ C C49 1 0.65292858 0.51149237 0.57520940 1 -0.016147 0 -0.034652 -0.042037 0 4.105322 0
84
+ C C50 1 0.63063052 0.47219441 0.54038014 1 0.461418 0 0.015574 -0.029557 0 3.928986 0
85
+ C C51 1 0.48960366 0.31103762 0.70502486 1 0.38125 0 0.017066 -0.029111 0 3.92268 0
86
+ C C52 1 0.47715234 0.34949998 0.73777500 1 0.097298 0 -0.035308 -0.045246 0 4.111501 0
87
+ C C53 1 0.50803215 0.39087277 0.72759752 1 0.378283 0 0.004796 -0.052717 0 3.965354 0
88
+ C C54 1 0.61527332 0.27670850 0.50158642 1 0.414719 0 0.00853 -0.048389 0 3.959535 0
89
+ C C55 1 0.61862119 0.22660771 0.51410280 1 0.029122 0 -0.034991 -0.044019 0 4.10856 0
90
+ C C56 1 0.59715311 0.22524940 0.55863207 1 0.432764 0 0.016261 -0.031999 0 3.925189 0
91
+ C C57 1 0.31455875 0.00684245 0.13926722 1 0.4394 0 0.005818 -0.052187 0 3.963864 0
92
+ C C58 1 0.26157947 0.99624379 0.10748621 1 0.045433 0 -0.033324 -0.040069 0 4.098171 0
93
+ C C59 1 0.25307557 0.03577010 0.07447393 1 0.399197 0 0.017044 -0.030828 0 3.918879 0
94
+ C C60 1 0.53497960 0.17489302 0.19696398 1 0.434718 0 0.014888 -0.034776 0 3.924732 0
95
+ C C61 1 0.55092421 0.14183314 0.23614851 1 0.044424 0 -0.034314 -0.042099 0 4.111884 0
96
+ C C62 1 0.50808127 0.10493881 0.22654112 1 0.376531 0 0.00643 -0.052651 0 3.967977 0
97
+ C C63 1 0.31436926 0.20886293 0.99262818 1 0.426448 0 0.01686 -0.029709 0 3.916421 0
98
+ C C64 1 0.34977218 0.24854906 0.98580798 1 0.043083 0 -0.03456 -0.041736 0 4.105313 0
99
+ C C65 1 0.39773249 0.24479673 0.02497366 1 0.401594 0 0.004653 -0.054795 0 3.969513 0
100
+ C C66 1 0.17242912 0.52293051 0.80962593 1 0.480261 0 0.017702 -0.027162 0 3.92069 0
101
+ C C67 1 0.22041898 0.50935860 0.84509518 1 -0.021937 0 -0.034284 -0.041325 0 4.104066 0
102
+ C C68 1 0.22104765 0.54128981 0.88801975 1 0.415098 0 0.004937 -0.053743 0 3.963597 0
103
+ C C69 1 0.93096615 0.65487848 0.79429274 1 0.465683 0 0.016622 -0.029847 0 3.931749 0
104
+ C C70 1 0.92069655 0.63674848 0.74325705 1 0.015484 0 -0.036157 -0.049236 0 4.110009 0
105
+ C C71 1 0.96934596 0.61038770 0.73929904 1 0.415022 0 0.00986 -0.046854 0 3.950126 0
106
+ C C72 1 0.14357416 0.68780791 0.00597041 1 0.378245 0 0.005288 -0.054341 0 3.964264 0
107
+ C C73 1 0.10336923 0.71930031 0.02052612 1 0.028647 0 -0.035187 -0.044938 0 4.105316 0
108
+ C C74 1 0.05467994 0.71056596 0.98209738 1 0.435413 0 0.017424 -0.02828 0 3.921922 0
109
+ C C75 1 0.91968014 0.02713588 0.40574025 1 0.413798 0 0.01634 -0.033954 0 3.923219 0
110
+ C C76 1 0.86882575 0.03239265 0.42235762 1 0.054049 0 -0.032886 -0.03873 0 4.094023 0
111
+ C C77 1 0.86277317 0.98811474 0.44653685 1 0.432796 0 0.004914 -0.056161 0 3.97293 0
112
+ C C78 1 0.05492688 0.82966180 0.32375317 1 0.405042 0 0.005832 -0.053152 0 3.956805 0
113
+ C C79 1 0.08089893 0.86912559 0.30435227 1 0.019954 0 -0.034446 -0.039547 0 4.098447 0
114
+ C C80 1 0.06723157 0.91163574 0.33113416 1 0.466232 0 0.015074 -0.030751 0 3.934333 0
115
+ C C81 1 0.88121263 0.79963653 0.49164414 1 0.426323 0 0.005016 -0.054254 0 3.974681 0
116
+ C C82 1 0.88842992 0.74823385 0.48526535 1 0.04174 0 -0.034838 -0.044483 0 4.106421 0
117
+ C C83 1 0.92683931 0.74419993 0.45285379 1 0.397281 0 0.015689 -0.033876 0 3.917733 0
118
+ C C84 1 0.22415439 0.95469460 0.11052655 1 0.475503 0 0.091659 0.12945 0 4.09033 0
119
+ C C85 1 0.23468902 0.91270047 0.13848696 1 0.287327 0 0.024523 -0.175294 0 3.906569 0
120
+ C C86 1 0.68549028 0.55411455 0.56568110 1 0.435706 0 0.090607 0.132699 0 4.109517 0
121
+ C C87 1 0.72455236 0.58374158 0.60011204 1 0.377933 0 0.014872 -0.192629 0 3.877477 0
122
+ C C88 1 0.82610951 0.07015917 0.41322876 1 0.44298 0 0.090197 0.129087 0 4.094556 0
123
+ C C89 1 0.76869057 0.06178898 0.40606069 1 0.319433 0 0.024186 -0.176716 0 3.897515 0
124
+ C C90 1 0.25759930 0.46899886 0.83872399 1 0.551517 0 0.09064 0.129559 0 4.105317 0
125
+ C C91 1 0.30330606 0.45094016 0.87245279 1 0.244461 0 0.016224 -0.188489 0 3.889173 0
126
+ C C92 1 0.11328595 0.87061595 0.26487474 1 0.491297 0 0.091706 0.130912 0 4.098231 0
127
+ C C93 1 0.11578664 0.83786484 0.22378453 1 0.26675 0 0.017806 -0.186231 0 3.866231 0
128
+ C C94 1 0.43898947 0.34658127 0.77226626 1 0.441308 0 0.091592 0.132793 0 4.105687 0
129
+ C C95 1 0.42927780 0.38035814 0.80976715 1 0.323282 0 0.015828 -0.190792 0 3.88895 0
130
+ C C96 1 0.87179539 0.64681847 0.70415932 1 0.437111 0 0.090605 0.133803 0 4.092736 0
131
+ C C97 1 0.85729995 0.63133679 0.65324507 1 0.291555 0 0.017213 -0.182323 0 3.850609 0
132
+ C C98 1 0.59905554 0.14517698 0.27839882 1 0.488888 0 0.089168 0.126882 0 4.105618 0
133
+ C C99 1 0.61816300 0.11064714 0.31415576 1 0.27664 0 0.023309 -0.173346 0 3.878021 0
134
+ C C100 1 0.10981312 0.75611370 0.06247839 1 0.509083 0 0.090603 0.128793 0 4.096287 0
135
+ C C101 1 0.15757214 0.77533866 0.09560168 1 0.256438 0 0.01979 -0.181632 0 3.880826 0
136
+ C C102 1 0.63798788 0.18564752 0.48598989 1 0.449655 0 0.091264 0.132072 0 4.089679 0
137
+ C C103 1 0.66892958 0.18647075 0.44832252 1 0.268839 0 0.022599 -0.169634 0 3.847122 0
138
+ C C104 1 0.33936135 0.28427362 0.94646940 1 0.476815 0 0.090804 0.130567 0 4.101151 0
139
+ C C105 1 0.37501654 0.32022865 0.93438735 1 0.332762 0 0.017163 -0.187335 0 3.891644 0
140
+ C C106 1 0.86192832 0.71019849 0.50922586 1 0.443347 0 0.092521 0.129935 0 4.091012 0
141
+ C C107 1 0.81799102 0.71546987 0.53442736 1 0.365163 0 0.03204 -0.162956 0 3.859985 0
142
+ N N108 1 0.60517628 0.43831977 0.56394559 1 -0.770603 0 -0.341138 -0.14731 0 3.753966 0
143
+ N N109 1 0.60993684 0.45483727 0.61394138 1 -0.772375 0 -0.337308 -0.138453 0 3.766639 0
144
+ N N110 1 0.53680860 0.37795011 0.69133218 1 -0.765723 0 -0.336993 -0.140532 0 3.768742 0
145
+ N N111 1 0.52537889 0.32840083 0.67741829 1 -0.779035 0 -0.333395 -0.137207 0 3.757708 0
146
+ N N112 1 0.58235506 0.27145047 0.57169608 1 -0.775285 0 -0.333979 -0.139505 0 3.754919 0
147
+ N N113 1 0.59343492 0.30327383 0.53623663 1 -0.769049 0 -0.339457 -0.141328 0 3.77591 0
148
+ N N114 1 0.29806030 0.06746882 0.08590763 1 -0.752911 0 -0.331499 -0.13906 0 3.748633 0
149
+ N N115 1 0.33609230 0.04947209 0.12606999 1 -0.784864 0 -0.339992 -0.139946 0 3.786971 0
150
+ N N116 1 0.46947297 0.11528600 0.18463741 1 -0.768485 0 -0.339026 -0.137672 0 3.782633 0
151
+ N N117 1 0.48607711 0.15857720 0.16627281 1 -0.767615 0 -0.333681 -0.136617 0 3.755374 0
152
+ N N118 1 0.39137954 0.20567211 0.05306315 1 -0.771045 0 -0.336934 -0.139125 0 3.772511 0
153
+ N N119 1 0.33967578 0.18333050 0.03293769 1 -0.7747 0 -0.33124 -0.139536 0 3.75108 0
154
+ N N120 1 0.17640364 0.57154503 0.87882114 1 -0.769878 0 -0.335954 -0.138767 0 3.76688 0
155
+ N N121 1 0.14629168 0.56006581 0.83018523 1 -0.77551 0 -0.33568 -0.14136 0 3.761253 0
156
+ N N122 1 0.00591241 0.61282064 0.78478677 1 -0.769332 0 -0.333925 -0.136712 0 3.762851 0
157
+ N N123 1 0.98204920 0.64034584 0.81882485 1 -0.776878 0 -0.334932 -0.140631 0 3.760895 0
158
+ N N124 1 0.06536683 0.67657355 0.94713274 1 -0.778347 0 -0.334256 -0.139681 0 3.757049 0
159
+ N N125 1 0.12045304 0.66235413 0.96190036 1 -0.760931 0 -0.334521 -0.136472 0 3.764256 0
160
+ N N126 1 0.90654271 0.95846563 0.44416462 1 -0.793384 0 -0.342802 -0.140165 0 3.783252 0
161
+ N N127 1 0.94182320 0.98247325 0.41877137 1 -0.761322 0 -0.333473 -0.142417 0 3.738068 0
162
+ N N128 1 0.03512939 0.89854508 0.36380351 1 -0.764418 0 -0.336096 -0.14306 0 3.76056 0
163
+ N N129 1 0.02749018 0.84757851 0.35945808 1 -0.774149 0 -0.332766 -0.141376 0 3.756926 0
164
+ N N130 1 0.94106358 0.79016410 0.44071445 1 -0.749438 0 -0.328046 -0.135035 0 3.734928 0
165
+ N N131 1 0.91278792 0.82438431 0.46493938 1 -0.771042 0 -0.34084 -0.13914 0 3.788167 0
166
+ N N132 1 0.17288303 0.84660578 0.15563241 1 0.026638 0 0.04045 0.027662 0 3.342644 0
167
+ N N133 1 0.77765995 0.65985303 0.58602143 1 0.054703 0 0.045637 0.040426 0 3.384104 0
168
+ N N134 1 0.68940488 0.11605977 0.39220774 1 0.024842 0 0.037281 0.036376 0 3.577417 0
169
+ N N135 1 0.36234855 0.37880836 0.86631019 1 0.041532 0 0.036248 0.020631 0 3.390041 0
170
+ N N136 1 0.14296028 0.91309463 0.09750654 1 -0.047884 0 -0.085602 -0.105534 0 3.115497 0
171
+ N N137 1 0.16794407 0.95261116 0.08564532 1 -0.50643 0 -0.18885 -0.184306 0 3.178388 0
172
+ N N138 1 0.18385043 0.88803161 0.12905552 1 -0.448444 0 -0.042091 0.141545 0 3.849455 0
173
+ N N139 1 0.71798034 0.60900432 0.52024753 1 -0.069749 0 -0.099031 -0.126804 0 3.142721 0
174
+ N N140 1 0.68318835 0.57058496 0.51766629 1 -0.543349 0 -0.207184 -0.21117 0 3.188882 0
175
+ N N141 1 0.74351235 0.61592823 0.56969896 1 -0.4541 0 -0.029835 0.172355 0 3.826579 0
176
+ N N142 1 0.78764301 0.14389931 0.40169857 1 -0.053753 0 -0.090058 -0.117896 0 3.104283 0
177
+ N N143 1 0.83546764 0.12070469 0.40988258 1 -0.517263 0 -0.193839 -0.190202 0 3.174884 0
178
+ N N144 1 0.74655479 0.10786678 0.39903018 1 -0.436465 0 -0.035137 0.157133 0 3.86485 0
179
+ N N145 1 0.28599141 0.40397239 0.79852962 1 -0.029264 0 -0.079625 -0.097172 0 3.128775 0
180
+ N N146 1 0.24953183 0.43962207 0.79403856 1 -0.544579 0 -0.192817 -0.195287 0 3.185836 0
181
+ N N147 1 0.31901212 0.41098432 0.84598734 1 -0.445339 0 -0.035424 0.156233 0 3.852126 0
182
+ N N148 1 0.16776713 0.90744430 0.22134150 1 -0.053538 0 -0.094811 -0.122825 0 3.177725 0
183
+ N N149 1 0.14560082 0.91224554 0.26169942 1 -0.540672 0 -0.204401 -0.209347 0 3.210068 0
184
+ N N150 1 0.14889518 0.86320642 0.19806272 1 -0.461968 0 -0.028332 0.176974 0 3.789659 0
185
+ N N151 1 0.37185270 0.31248019 0.80427476 1 -0.01621 0 -0.080397 -0.09925 0 3.137724 0
186
+ N N152 1 0.40366458 0.30560770 0.77112732 1 -0.530333 0 -0.192692 -0.194071 0 3.186882 0
187
+ N N153 1 0.38754983 0.35770928 0.82798311 1 -0.466964 0 -0.035123 0.157246 0 3.856901 0
188
+ N N154 1 0.79321134 0.68557163 0.67308099 1 -0.063466 0 -0.092912 -0.125258 0 3.141072 0
189
+ N N155 1 0.83091248 0.67918739 0.71431410 1 -0.50485 0 -0.194865 -0.194801 0 3.209397 0
190
+ N N156 1 0.80861225 0.65637494 0.63553460 1 -0.444413 0 -0.040172 0.148471 0 3.843247 0
191
+ N N157 1 0.67160226 0.18145273 0.33181621 1 -0.064102 0 -0.086387 -0.118331 0 3.137638 0
192
+ N N158 1 0.63340764 0.18746774 0.29063933 1 -0.503372 0 -0.1929 -0.191648 0 3.18856 0
193
+ N N159 1 0.66321953 0.13415727 0.34601907 1 -0.435395 0 -0.035145 0.15433 0 3.850361 0
194
+ N N160 1 0.08005761 0.81558487 0.10924768 1 -0.037643 0 -0.07982 -0.108363 0 3.139188 0
195
+ N N161 1 0.06380154 0.78124809 0.07334142 1 -0.507168 0 -0.187121 -0.184548 0 3.193701 0
196
+ N N162 1 0.13748815 0.81160585 0.12401874 1 -0.464541 0 -0.03899 0.149196 0 3.830588 0
197
+ N N163 1 0.64347305 0.10719948 0.46035054 1 -0.062644 0 -0.103186 -0.145958 0 3.153189 0
198
+ N N164 1 0.62435655 0.13646259 0.49237027 1 -0.502629 0 -0.197792 -0.192822 0 3.211417 0
199
+ N N165 1 0.67131897 0.13729972 0.43363495 1 -0.447758 0 -0.036166 0.158903 0 3.847353 0
200
+ N N166 1 0.28973654 0.32094598 0.88034388 1 -0.038604 0 -0.080222 -0.099463 0 3.13324 0
201
+ N N167 1 0.28778525 0.28685201 0.91294766 1 -0.517105 0 -0.192236 -0.192742 0 3.184395 0
202
+ N N168 1 0.34254947 0.34167488 0.89362177 1 -0.471099 0 -0.036183 0.154424 0 3.858179 0
203
+ N N169 1 0.84983651 0.63672372 0.53904081 1 -0.061561 0 -0.090674 -0.127813 0 3.14397 0
204
+ N N170 1 0.87930841 0.66139748 0.51264901 1 -0.523882 0 -0.191908 -0.187965 0 3.180799 0
205
+ N N171 1 0.81195068 0.66952489 0.55199889 1 -0.448649 0 -0.035208 0.157773 0 3.860045 0
qmof_database/relaxed_structures/qmof-037d5ed.cif ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH13C20NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.16723395
5
+ _cell_length_b 16.16724856
6
+ _cell_length_c 23.21167591
7
+ _cell_angle_alpha 72.67764730
8
+ _cell_angle_beta 72.67753558
9
+ _cell_angle_gamma 66.41576000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH13C20NO5
12
+ _chemical_formula_sum 'Zn4 H52 C80 N4 O20'
13
+ _cell_volume 5196.30474223
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 0.99198069 0.59231000 0.48826191 1 1.285216 0 0.663002 0.817495 0 2.420639 0
35
+ Zn Zn1 1 0.40768991 0.00801942 0.01173893 1 1.285655 0 0.663011 0.817493 0 2.4207 0
36
+ Zn Zn2 1 0.00802047 0.40768845 0.51173816 1 1.285654 0 0.663021 0.817529 0 2.420658 0
37
+ Zn Zn3 1 0.59230987 0.99198079 0.98826192 1 1.285295 0 0.662991 0.817479 0 2.420733 0
38
+ H H4 1 0.21715293 0.55708808 0.56482654 1 0.092257 0 0.1046 0.108848 0 0.998554 0
39
+ H H5 1 0.44291215 0.78284749 0.93517285 1 0.092253 0 0.104586 0.108863 0 0.998539 0
40
+ H H6 1 0.78284615 0.44291043 0.43517481 1 0.092584 0 0.104581 0.108827 0 0.998529 0
41
+ H H7 1 0.55708970 0.21715267 0.06482587 1 0.092581 0 0.104607 0.108864 0 0.998555 0
42
+ H H8 1 0.35213620 0.51411457 0.61411043 1 0.065026 0 0.109822 0.124592 0 0.984577 0
43
+ H H9 1 0.48588491 0.64786363 0.88588956 1 0.065023 0 0.109821 0.124596 0 0.98457 0
44
+ H H10 1 0.64786219 0.48588547 0.38589074 1 0.06502 0 0.109817 0.124592 0 0.984543 0
45
+ H H11 1 0.51411556 0.35213700 0.11410934 1 0.065007 0 0.109823 0.124592 0 0.984555 0
46
+ H H12 1 0.38651408 0.22763430 0.64419263 1 0.08227 0 0.107466 0.121669 0 0.990744 0
47
+ H H13 1 0.77236599 0.61348662 0.85580856 1 0.082271 0 0.107448 0.121632 0 0.990795 0
48
+ H H14 1 0.61348639 0.77236439 0.35580796 1 0.082293 0 0.107446 0.121641 0 0.990787 0
49
+ H H15 1 0.22763448 0.38651401 0.14419335 1 0.082263 0 0.107471 0.121657 0 0.990791 0
50
+ H H16 1 0.25167824 0.27135187 0.59532452 1 0.086201 0 0.105485 0.111141 0 0.995209 0
51
+ H H17 1 0.72864853 0.74832214 0.90467682 1 0.086196 0 0.105469 0.111122 0 0.995199 0
52
+ H H18 1 0.74832153 0.72864770 0.40467646 1 0.086229 0 0.105491 0.111145 0 0.995186 0
53
+ H H19 1 0.27135125 0.25167872 0.09532520 1 0.0862 0 0.105477 0.111114 0 0.995224 0
54
+ H H20 1 0.60365005 0.25742077 0.69336906 1 0.058512 0 0.105584 0.119889 0 0.992659 0
55
+ H H21 1 0.74257910 0.39635220 0.80663222 1 0.05854 0 0.105541 0.119819 0 0.992653 0
56
+ H H22 1 0.39635110 0.74257897 0.30663203 1 0.058519 0 0.105548 0.119826 0 0.992645 0
57
+ H H23 1 0.25741999 0.60364955 0.19336802 1 0.058523 0 0.105583 0.119883 0 0.9926 0
58
+ H H24 1 0.62303438 0.15256315 0.79664864 1 0.08673 0 0.101114 0.101206 0 1.005666 0
59
+ H H25 1 0.84743681 0.37696629 0.70335289 1 0.086772 0 0.1011 0.101177 0 1.005658 0
60
+ H H26 1 0.37696540 0.84743707 0.20335264 1 0.086756 0 0.101114 0.101197 0 1.005624 0
61
+ H H27 1 0.15256228 0.62303481 0.29664749 1 0.086839 0 0.101116 0.101203 0 1.005668 0
62
+ H H28 1 0.33120437 0.20909986 0.84918640 1 0.083447 0 0.101219 0.100853 0 1.008953 0
63
+ H H29 1 0.79090029 0.66879576 0.65081324 1 0.083434 0 0.101229 0.100846 0 1.00897 0
64
+ H H30 1 0.66879541 0.79090036 0.15081359 1 0.083451 0 0.101206 0.100824 0 1.008962 0
65
+ H H31 1 0.20909949 0.33120575 0.34918692 1 0.083461 0 0.101217 0.100848 0 1.008978 0
66
+ H H32 1 0.31064338 0.31365203 0.74722761 1 0.079378 0 0.104882 0.119996 0 1.005764 0
67
+ H H33 1 0.68634881 0.68935705 0.75277276 1 0.079354 0 0.104869 0.119974 0 1.005765 0
68
+ H H34 1 0.68935640 0.68634883 0.25277268 1 0.079369 0 0.104877 0.119989 0 1.005787 0
69
+ H H35 1 0.31365028 0.31064405 0.24722805 1 0.079401 0 0.104872 0.12 0 1.0058 0
70
+ H H36 1 0.09218933 0.71338094 0.40186232 1 0.142316 0 0.128362 0.105217 0 0.986997 0
71
+ H H37 1 0.28661741 0.90781207 0.09813657 1 0.142365 0 0.128325 0.105187 0 0.986989 0
72
+ H H38 1 0.90781321 0.28661768 0.59813571 1 0.142396 0 0.128295 0.10514 0 0.986943 0
73
+ H H39 1 0.71338168 0.09218839 0.90186265 1 0.142346 0 0.128312 0.105144 0 0.986996 0
74
+ H H40 1 0.10886109 0.86417633 0.39579582 1 0.103392 0 0.11246 0.117547 0 0.987945 0
75
+ H H41 1 0.13582339 0.89113863 0.10420493 1 0.103378 0 0.112465 0.11754 0 0.987954 0
76
+ H H42 1 0.89113869 0.13582260 0.60420400 1 0.103395 0 0.112464 0.117592 0 0.987918 0
77
+ H H43 1 0.86417569 0.10886118 0.89579658 1 0.103421 0 0.112481 0.117593 0 0.987903 0
78
+ H H44 1 0.89934434 0.88980882 0.56337997 1 0.07672 0 0.113087 0.118146 0 0.994458 0
79
+ H H45 1 0.11019164 0.10065458 0.93662078 1 0.076735 0 0.113079 0.118153 0 0.994495 0
80
+ H H46 1 0.10065544 0.11019140 0.43661916 1 0.076724 0 0.11311 0.118202 0 0.99449 0
81
+ H H47 1 0.88980744 0.89934328 0.06338113 1 0.077039 0 0.11307 0.118102 0 0.994501 0
82
+ H H48 1 0.89350614 0.73835518 0.56177846 1 0.112786 0 0.126739 0.10306 0 0.998303 0
83
+ H H49 1 0.26164450 0.10649464 0.93822155 1 0.112784 0 0.126718 0.103018 0 0.998314 0
84
+ H H50 1 0.10649570 0.26164368 0.43821966 1 0.112758 0 0.126719 0.103024 0 0.998308 0
85
+ H H51 1 0.73835597 0.89350340 0.06177745 1 0.112767 0 0.126717 0.103017 0 0.998326 0
86
+ H H52 1 0.05992433 0.00138636 0.43440592 1 0.078187 0 0.107945 0.104115 0 0.996752 0
87
+ H H53 1 0.99861289 0.94007691 0.06559287 1 0.078198 0 0.107964 0.10415 0 0.996759 0
88
+ H H54 1 0.94007613 0.99861298 0.56559282 1 0.07821 0 0.107955 0.104134 0 0.996695 0
89
+ H H55 1 0.00138620 0.05992484 0.93440738 1 0.078211 0 0.107942 0.10412 0 0.996723 0
90
+ C C56 1 0.14443200 0.44282972 0.54965278 1 1.571688 0 0.209641 0.590284 0 4.185099 0
91
+ C C57 1 0.55716934 0.85556804 0.95034777 1 1.571694 0 0.209638 0.590309 0 4.185015 0
92
+ C C58 1 0.85556846 0.55716897 0.45034782 1 1.571699 0 0.209647 0.590323 0 4.185008 0
93
+ C C59 1 0.44282975 0.14443242 0.04965274 1 1.571342 0 0.209628 0.590275 0 4.185112 0
94
+ C C60 1 0.22593251 0.41682144 0.57773750 1 -0.050453 0 -0.025268 -0.051019 0 3.979994 0
95
+ C C61 1 0.58317870 0.77406797 0.92226267 1 -0.050355 0 -0.025298 -0.050997 0 3.98003 0
96
+ C C62 1 0.77406795 0.58317789 0.42226296 1 -0.05045 0 -0.025321 -0.051089 0 3.980047 0
97
+ C C63 1 0.41682107 0.22593289 0.07773762 1 -0.050119 0 -0.0253 -0.051061 0 3.98004 0
98
+ C C64 1 0.25471509 0.48520452 0.58241880 1 -0.047833 0 -0.082505 -0.069133 0 3.993927 0
99
+ C C65 1 0.51479476 0.74528583 0.91758019 1 -0.047969 0 -0.082457 -0.069187 0 3.993934 0
100
+ C C66 1 0.74528537 0.51479416 0.41758136 1 -0.048199 0 -0.082445 -0.069095 0 3.993846 0
101
+ C C67 1 0.48520571 0.25471415 0.08241885 1 -0.048188 0 -0.082469 -0.06914 0 3.99392 0
102
+ C C68 1 0.32922039 0.46183039 0.60964809 1 0.033202 0 -0.101715 -0.203338 0 4.009078 0
103
+ C C69 1 0.53816957 0.67077985 0.89035213 1 0.033239 0 -0.101745 -0.203346 0 4.009132 0
104
+ C C70 1 0.67078076 0.53816870 0.39035184 1 0.033194 0 -0.101705 -0.203314 0 4.009072 0
105
+ C C71 1 0.46183158 0.32922054 0.10964711 1 0.033213 0 -0.101696 -0.203291 0 4.009037 0
106
+ C C72 1 0.37537469 0.36913318 0.63214760 1 0.38274 0 0.083025 0.260281 0 4.055369 0
107
+ C C73 1 0.63086674 0.62462622 0.86785241 1 0.382757 0 0.083008 0.260242 0 4.055354 0
108
+ C C74 1 0.62462577 0.63086615 0.36785329 1 0.382666 0 0.082996 0.260236 0 4.055398 0
109
+ C C75 1 0.36913304 0.37537529 0.13214645 1 0.383008 0 0.082972 0.260201 0 4.055387 0
110
+ C C76 1 0.34888974 0.29965525 0.62685067 1 -0.030234 0 -0.105254 -0.21288 0 4.021646 0
111
+ C C77 1 0.70034532 0.65111007 0.87315071 1 -0.030231 0 -0.105256 -0.212847 0 4.021711 0
112
+ C C78 1 0.65111142 0.70034449 0.37314913 1 -0.030172 0 -0.105239 -0.212862 0 4.021649 0
113
+ C C79 1 0.29965445 0.34889014 0.12685014 1 -0.030236 0 -0.105252 -0.212846 0 4.021665 0
114
+ C C80 1 0.27402632 0.32396562 0.59985840 1 -0.000636 0 -0.084807 -0.072814 0 3.992732 0
115
+ C C81 1 0.67603433 0.72597365 0.90014270 1 -0.000665 0 -0.084779 -0.072793 0 3.992774 0
116
+ C C82 1 0.72597414 0.67603306 0.40014220 1 -0.000641 0 -0.084806 -0.072788 0 3.992705 0
117
+ C C83 1 0.32396614 0.27402568 0.09985819 1 -0.000649 0 -0.084773 -0.072733 0 3.992728 0
118
+ C C84 1 0.45674197 0.28992147 0.71410594 1 0.414458 0 0.086841 0.271196 0 4.051405 0
119
+ C C85 1 0.71007860 0.54325960 0.78589426 1 0.414439 0 0.086873 0.271236 0 4.051615 0
120
+ C C86 1 0.54325849 0.71007851 0.28589482 1 0.414477 0 0.086853 0.27122 0 4.051372 0
121
+ C C87 1 0.28992049 0.45674150 0.21410569 1 0.414537 0 0.086859 0.271253 0 4.051343 0
122
+ C C88 1 0.54471568 0.24554876 0.72796433 1 -0.077675 0 -0.108122 -0.212552 0 4.017475 0
123
+ C C89 1 0.75445189 0.45528601 0.77203607 1 -0.07766 0 -0.108127 -0.212594 0 4.017525 0
124
+ C C90 1 0.45528478 0.75445187 0.27203586 1 -0.077669 0 -0.108114 -0.212545 0 4.017452 0
125
+ C C91 1 0.24554720 0.54471509 0.22796387 1 -0.077682 0 -0.108116 -0.212598 0 4.017457 0
126
+ C C92 1 0.55495901 0.18789371 0.78526325 1 0.015332 0 -0.086898 -0.072243 0 4.01285 0
127
+ C C93 1 0.81210674 0.44504175 0.71473735 1 0.015314 0 -0.08687 -0.07212 0 4.012805 0
128
+ C C94 1 0.44504146 0.81210627 0.21473708 1 0.015332 0 -0.086867 -0.072156 0 4.012762 0
129
+ C C95 1 0.18789235 0.55495935 0.28526260 1 0.015247 0 -0.086907 -0.072183 0 4.012865 0
130
+ C C96 1 0.47835013 0.17325873 0.82916633 1 -0.045455 0 -0.031185 -0.063564 0 3.995327 0
131
+ C C97 1 0.82674116 0.52165117 0.67083388 1 -0.045329 0 -0.031179 -0.063604 0 3.995338 0
132
+ C C98 1 0.52165102 0.82674101 0.17083390 1 -0.045457 0 -0.031211 -0.063652 0 3.995339 0
133
+ C C99 1 0.17325724 0.47835017 0.32916659 1 -0.045345 0 -0.031204 -0.063634 0 3.995405 0
134
+ C C100 1 0.39078880 0.21921744 0.81463114 1 0.02746 0 -0.083817 -0.062148 0 4.003909 0
135
+ C C101 1 0.78078369 0.60921201 0.68536900 1 0.027342 0 -0.083832 -0.062135 0 4.003838 0
136
+ C C102 1 0.60921098 0.78078343 0.18536958 1 0.027392 0 -0.083808 -0.062083 0 4.00388 0
137
+ C C103 1 0.21921540 0.39078973 0.31463082 1 0.027336 0 -0.083774 -0.062037 0 4.003837 0
138
+ C C104 1 0.37914841 0.27768131 0.75777282 1 -0.025105 0 -0.110912 -0.225579 0 4.023881 0
139
+ C C105 1 0.72231921 0.62085288 0.74222738 1 -0.02512 0 -0.110894 -0.225544 0 4.023795 0
140
+ C C106 1 0.62085275 0.72231908 0.24222728 1 -0.025074 0 -0.110904 -0.22559 0 4.023855 0
141
+ C C107 1 0.27767988 0.37914822 0.25777300 1 -0.025194 0 -0.110945 -0.225698 0 4.023913 0
142
+ C C108 1 0.48916554 0.11021537 0.89043582 1 1.541295 0 0.212127 0.595142 0 4.178915 0
143
+ C C109 1 0.88978550 0.51083334 0.60956421 1 1.54132 0 0.212188 0.59524 0 4.178884 0
144
+ C C110 1 0.51083355 0.88978508 0.10956469 1 1.541304 0 0.212171 0.5952 0 4.17885 0
145
+ C C111 1 0.11021427 0.48916688 0.39043578 1 1.541283 0 0.212169 0.595226 0 4.178888 0
146
+ C C112 1 0.05132939 0.75585558 0.43617736 1 0.498152 0 0.062038 0.106691 0 3.921709 0
147
+ C C113 1 0.24414404 0.94867069 0.06382158 1 0.498146 0 0.06207 0.106696 0 3.921765 0
148
+ C C114 1 0.94867176 0.24414288 0.56382098 1 0.47323 0 0.062072 0.106774 0 3.9216 0
149
+ C C115 1 0.75585574 0.05132888 0.93617811 1 0.49815 0 0.062109 0.106835 0 3.921727 0
150
+ C C116 1 0.05989901 0.83912600 0.43347155 1 -0.01837 0 -0.079157 -0.181767 0 3.943143 0
151
+ C C117 1 0.16087382 0.94010046 0.06652794 1 -0.0185 0 -0.079141 -0.181723 0 3.943063 0
152
+ C C118 1 0.94009870 0.16087493 0.56652699 1 -0.018532 0 -0.079149 -0.18184 0 3.943086 0
153
+ C C119 1 0.83912595 0.05989782 0.93347245 1 -0.018493 0 -0.07916 -0.181822 0 3.943084 0
154
+ C C120 1 0.00651797 0.88996667 0.47972060 1 -0.058798 0 0.009714 0.146995 0 4.042684 0
155
+ C C121 1 0.11003266 0.99348161 0.02027860 1 -0.058627 0 0.009721 0.147029 0 4.042644 0
156
+ C C122 1 0.99348250 0.11003331 0.52027800 1 -0.058668 0 0.009718 0.147025 0 4.042637 0
157
+ C C123 1 0.88996642 0.00651690 0.97972188 1 -0.058687 0 0.009687 0.14698 0 4.042645 0
158
+ C C124 1 0.94439639 0.85351985 0.52666025 1 0.024079 0 -0.079699 -0.178117 0 3.936693 0
159
+ C C125 1 0.14648020 0.05560272 0.97333964 1 0.024042 0 -0.079686 -0.178161 0 3.936736 0
160
+ C C126 1 0.05560200 0.14648019 0.47333834 1 0.02417 0 -0.07975 -0.178216 0 3.936795 0
161
+ C C127 1 0.85351957 0.94439556 0.02666076 1 0.023764 0 -0.079629 -0.177984 0 3.936664 0
162
+ C C128 1 0.93956804 0.77011408 0.52608849 1 0.479865 0 0.059056 0.102511 0 3.926074 0
163
+ C C129 1 0.22988583 0.06043215 0.97391159 1 0.479865 0 0.059101 0.10263 0 3.926081 0
164
+ C C130 1 0.06043243 0.22988590 0.47390968 1 0.479855 0 0.059133 0.102619 0 3.926053 0
165
+ C C131 1 0.77011463 0.93956588 0.02608827 1 0.479824 0 0.059061 0.102545 0 3.926157 0
166
+ C C132 1 0.01794544 0.97592207 0.47722533 1 -0.113908 0 -0.075933 -0.114452 0 3.960935 0
167
+ C C133 1 0.02407592 0.98205467 0.02277451 1 -0.113913 0 -0.075977 -0.114535 0 3.961028 0
168
+ C C134 1 0.98205709 0.02407526 0.52277425 1 -0.028851 0 -0.075959 -0.114513 0 3.960889 0
169
+ C C135 1 0.97592316 0.01794385 0.97722554 1 -0.028858 0 -0.075953 -0.114517 0 3.96099 0
170
+ N N136 1 0.99223218 0.72189831 0.48176835 1 -1.23464 0 -0.315356 -0.188639 0 3.502585 0
171
+ N N137 1 0.27810111 0.00776869 0.01823165 1 -1.234646 0 -0.31536 -0.18866 0 3.502722 0
172
+ N N138 1 0.00776967 0.27810119 0.51823007 1 -1.20981 0 -0.315353 -0.18866 0 3.502551 0
173
+ N N139 1 0.72189867 0.99223088 0.98176847 1 -1.234726 0 -0.315383 -0.188738 0 3.502769 0
174
+ O O140 1 0.10596238 0.52834247 0.52893145 1 -1.16952 0 -0.32242 -0.558433 0 2.333347 0
175
+ O O141 1 0.47165701 0.89403885 0.97106883 1 -1.16958 0 -0.322419 -0.558442 0 2.333267 0
176
+ O O142 1 0.89403877 0.47165662 0.47106935 1 -1.169596 0 -0.322433 -0.558471 0 2.333268 0
177
+ O O143 1 0.52834208 0.10596225 0.02893155 1 -1.169519 0 -0.322409 -0.558401 0 2.33334 0
178
+ O O144 1 0.11946630 0.37780901 0.54876442 1 -1.161595 0 -0.323499 -0.544869 0 2.307597 0
179
+ O O145 1 0.62219054 0.88053273 0.95123621 1 -1.161567 0 -0.323453 -0.544842 0 2.307586 0
180
+ O O146 1 0.88053278 0.62219014 0.45123679 1 -1.161564 0 -0.323473 -0.544848 0 2.307599 0
181
+ O O147 1 0.37780923 0.11946684 0.04876435 1 -1.161583 0 -0.323471 -0.544851 0 2.3076 0
182
+ O O148 1 0.45112901 0.34838325 0.65724746 1 -1.087959 0 -0.15823 -0.222293 0 2.541138 0
183
+ O O149 1 0.65161776 0.54887138 0.84275239 1 -1.087937 0 -0.158224 -0.222273 0 2.541229 0
184
+ O O150 1 0.54887146 0.65161673 0.34275287 1 -1.087951 0 -0.158203 -0.22225 0 2.541126 0
185
+ O O151 1 0.34838340 0.45112836 0.15724698 1 -1.088181 0 -0.158271 -0.222332 0 2.541127 0
186
+ O O152 1 0.56859712 0.07832306 0.90398967 1 -1.168249 0 -0.32012 -0.553924 0 2.315785 0
187
+ O O153 1 0.92167716 0.43140249 0.59601072 1 -1.168269 0 -0.320123 -0.553957 0 2.315765 0
188
+ O O154 1 0.43140197 0.92167740 0.09601128 1 -1.16826 0 -0.320145 -0.553955 0 2.315751 0
189
+ O O155 1 0.07832192 0.56859796 0.40398936 1 -1.168276 0 -0.320128 -0.553953 0 2.315723 0
190
+ O O156 1 0.41779640 0.09273344 0.92485494 1 -1.173038 0 -0.319338 -0.559116 0 2.344945 0
191
+ O O157 1 0.90726725 0.58220284 0.57514552 1 -1.173043 0 -0.319376 -0.559169 0 2.34496 0
192
+ O O158 1 0.58220269 0.90726766 0.07514501 1 -1.173033 0 -0.319348 -0.559134 0 2.344974 0
193
+ O O159 1 0.09273253 0.41779737 0.42485490 1 -1.17302 0 -0.319329 -0.559122 0 2.344942 0
qmof_database/relaxed_structures/qmof-07c07d3.cif ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H30C38O25
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.37172795
5
+ _cell_length_b 18.49247821
6
+ _cell_length_c 18.94996830
7
+ _cell_angle_alpha 109.76679328
8
+ _cell_angle_beta 109.87144634
9
+ _cell_angle_gamma 108.49222071
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H30C38O25
12
+ _chemical_formula_sum 'Zn6 H60 C76 O50'
13
+ _cell_volume 4972.58272810
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 0.50511520 0.43891901 0.44343406 1 1.308831 0 0.730296 0.953136 0 2.132643 0
35
+ Zn Zn1 1 0.50238156 0.56493877 0.56726435 1 1.319651 0 0.743512 0.975125 0 2.095801 0
36
+ Zn Zn2 1 0.93874119 0.43084887 0.99638090 1 1.302496 0 0.724456 0.941394 0 2.150735 0
37
+ Zn Zn3 1 0.06622110 0.56221451 0.00449740 1 1.312703 0 0.731408 0.957795 0 2.139829 0
38
+ Zn Zn4 1 0.06733683 0.99767871 0.55855706 1 1.312861 0 0.73349 0.959769 0 2.136164 0
39
+ Zn Zn5 1 0.93320741 0.99443274 0.43780386 1 1.30905 0 0.734784 0.960955 0 2.106026 0
40
+ H H6 1 0.06451307 0.45692345 0.22112473 1 0.13166 0 0.112825 0.067532 0 0.967077 0
41
+ H H7 1 0.54497250 0.53279673 0.28450139 1 0.101556 0 0.105048 0.11916 0 1.029712 0
42
+ H H8 1 0.64023523 0.54246583 0.36555488 1 0.038188 0 0.09499 0.099545 0 0.99798 0
43
+ H H9 1 0.65425554 0.60115522 0.30805966 1 0.02993 0 0.091898 0.08801 0 1.010273 0
44
+ H H10 1 0.49216381 0.44270985 0.67999855 1 0.087992 0 0.101948 0.119435 0 0.999052 0
45
+ H H11 1 0.51688913 0.38362487 0.73455766 1 0.049513 0 0.098896 0.096352 0 0.984949 0
46
+ H H12 1 0.53353596 0.37048710 0.64412206 1 0.082686 0 0.099467 0.101226 0 1.036974 0
47
+ H H13 1 0.75711104 0.49758341 0.97612588 1 0.084942 0 0.102749 0.114429 0 0.994905 0
48
+ H H14 1 0.68825559 0.41861199 0.86289704 1 0.048188 0 0.100412 0.09931 0 0.988862 0
49
+ H H15 1 0.66683540 0.50639610 0.90932787 1 0.075295 0 0.100057 0.100647 0 0.997541 0
50
+ H H16 1 0.95359642 0.55628335 0.70646883 1 0.078547 0 0.103605 0.042412 0 0.963036 0
51
+ H H17 1 0.72558801 0.49124084 0.53983899 1 0.099968 0 0.10498 0.058321 0 0.985929 0
52
+ H H18 1 0.19154027 0.48144820 0.49633714 1 0.085612 0 0.114625 0.131784 0 0.960316 0
53
+ H H19 1 0.14776423 0.37229248 0.41177356 1 0.035031 0 0.090888 0.081634 0 1.021329 0
54
+ H H20 1 0.26300370 0.45193148 0.46400632 1 0.048479 0 0.087741 0.085353 0 1.047479 0
55
+ H H21 1 0.98707908 0.24263332 0.48404014 1 0.076733 0 0.108588 0.118457 0 0.9821 0
56
+ H H22 1 0.02381852 0.21941648 0.40675130 1 0.059875 0 0.096195 0.09278 0 0.991598 0
57
+ H H23 1 0.06506921 0.33195020 0.48538756 1 0.072481 0 0.102602 0.10635 0 1.00548 0
58
+ H H24 1 0.34918869 0.06147142 0.54036257 1 0.067415 0 0.110957 0.118987 0 0.966338 0
59
+ H H25 1 0.33052963 0.13300120 0.61505561 1 0.056136 0 0.094408 0.097427 0 1.006112 0
60
+ H H26 1 0.41240545 0.17856636 0.58744486 1 0.051057 0 0.094849 0.091655 0 1.014367 0
61
+ H H27 1 0.44921512 0.21344862 0.42489740 1 0.063241 0 0.1075 0.11804 0 0.971243 0
62
+ H H28 1 0.35462113 0.22325938 0.37020821 1 0.066665 0 0.094876 0.099884 0 1.000855 0
63
+ H H29 1 0.34026459 0.13424770 0.39326477 1 0.069423 0 0.096824 0.095519 0 1.012808 0
64
+ H H30 1 0.06538961 0.83063294 0.12645710 1 0.064989 0 0.100745 0.096444 0 0.999228 0
65
+ H H31 1 0.96132406 0.82628725 0.07116517 1 0.062417 0 0.105951 0.109892 0 0.994524 0
66
+ H H32 1 0.99508303 0.75798455 0.01196411 1 0.079154 0 0.110484 0.121615 0 0.974558 0
67
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qmof_database/relaxed_structures/qmof-0b8f2da.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H48C28S4(N10Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.54693921
5
+ _cell_length_b 11.22531246
6
+ _cell_length_c 13.06800000
7
+ _cell_angle_alpha 73.81964050
8
+ _cell_angle_beta 86.44980963
9
+ _cell_angle_gamma 77.66849834
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H48C28S4(N10Cl)2
12
+ _chemical_formula_sum 'Cd3 H48 C28 S4 N20 Cl2'
13
+ _cell_volume 1176.32339569
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_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.96267088 0.57928347 0.77067554 1 0 1.014062 0 1.941537 0 0 0.827152 0 2.421643 0 0 0.874068 0 2.379139 0 1.221319 0 0.729461 0.794275 0 2.450483 0
50
+ Cd Cd1 1 0.03732296 0.42071873 0.22931668 1 0 1.014034 0 1.94152 0 0 0.827115 0 2.421684 0 0 0.874031 0 2.379178 0 1.221215 0 0.729469 0.794246 0 2.45051 0
51
+ Cd Cd2 1 0.00000295 0.50000205 0.49999453 1 0 0.953848 0 1.933377 0 0 0.753203 0 2.408848 0 0 0.800555 0 2.368961 0 1.203126 0 0.700278 0.720202 0 2.43563 0
52
+ H H3 1 0.42604704 0.87902504 0.43619796 1 0 0.264174 0 0.963404 0 0 0.248452 0 1.042887 0 0 0.254083 0 1.03797 0 0.446156 0 0.277074 0.24438 0 1.046462 0
53
+ H H4 1 0.57395808 0.12097432 0.56380749 1 0 0.264127 0 0.963459 0 0 0.248393 0 1.042953 0 0 0.254024 0 1.038036 0 0.446082 0 0.277031 0.244321 0 1.046528 0
54
+ H H5 1 0.55525386 0.77403229 0.52841418 1 0 0.279346 0 0.938558 0 0 0.26794 0 1.007897 0 0 0.273209 0 1.002901 0 0.451004 0 0.280972 0.264134 0 1.011542 0
55
+ H H6 1 0.44475083 0.22596423 0.47158815 1 0 0.279333 0 0.938478 0 0 0.267911 0 1.007851 0 0 0.273181 0 1.002853 0 0.451068 0 0.280965 0.264105 0 1.011497 0
56
+ H H7 1 0.35268383 0.00799742 0.82656223 1 0 0.263022 0 0.969642 0 0 0.248328 0 1.048887 0 0 0.253929 0 1.044128 0 0.451314 0 0.272722 0.244256 0 1.052411 0
57
+ H H8 1 0.64731186 0.99200668 0.17344017 1 0 0.262992 0 0.969668 0 0 0.248307 0 1.048902 0 0 0.253907 0 1.044144 0 0.451254 0 0.27271 0.244233 0 1.052427 0
58
+ H H9 1 0.21285584 0.02455517 0.91917475 1 0 0.278415 0 0.893923 0 0 0.277811 0 0.943082 0 0 0.282454 0 0.939197 0 0.436891 0 0.314587 0.274561 0 0.945708 0
59
+ H H10 1 0.78712955 0.97544798 0.08082218 1 0 0.278372 0 0.89393 0 0 0.277776 0 0.943082 0 0 0.28242 0 0.939196 0 0.436911 0 0.314533 0.274521 0 0.945713 0
60
+ H H11 1 0.23911648 0.64223364 0.33891166 1 0 0.100037 0 0.95338 0 0 0.113576 0 1.015412 0 0 0.115198 0 1.015416 0 0.093154 0 0.09335 0.112394 0 1.015528 0
61
+ H H12 1 0.76089617 0.35776383 0.66109012 1 0 0.099973 0 0.95344 0 0 0.113686 0 1.015294 0 0 0.115298 0 1.015292 0 0.092977 0 0.093419 0.112502 0 1.01541 0
62
+ H H13 1 0.31014587 0.78349955 0.32170462 1 0 0.080622 0 0.994092 0 0 0.091118 0 1.063698 0 0 0.093329 0 1.062687 0 0.070126 0 0.083712 0.089628 0 1.064363 0
63
+ H H14 1 0.68987713 0.21649413 0.67829842 1 0 0.080549 0 0.994258 0 0 0.091045 0 1.063905 0 0 0.093247 0 1.062885 0 0.069979 0 0.083682 0.089553 0 1.064571 0
64
+ H H15 1 0.52445095 0.62509686 0.27348094 1 0 0.104446 0 0.942423 0 0 0.128809 0 0.997727 0 0 0.130014 0 0.998126 0 0.040001 0 0.088175 0.127962 0 0.997425 0
65
+ H H16 1 0.47556421 0.37488640 0.72652643 1 0 0.104395 0 0.942741 0 0 0.128789 0 0.997978 0 0 0.129996 0 0.998377 0 0.039888 0 0.088208 0.127942 0 0.997677 0
66
+ H H17 1 0.50556170 0.51112679 0.39584957 1 0 0.099328 0 0.973887 0 0 0.116545 0 1.041801 0 0 0.117558 0 1.043046 0 0.016134 0 0.080306 0.115773 0 1.040989 0
67
+ H H18 1 0.49443884 0.48886310 0.60415834 1 0 0.099279 0 0.973778 0 0 0.116542 0 1.041642 0 0 0.117556 0 1.042883 0 0.016444 0 0.080285 0.11577 0 1.04083 0
68
+ H H19 1 0.58471456 0.64574951 0.39413770 1 0 0.089121 0 0.974431 0 0 0.102334 0 1.05179 0 0 0.103875 0 1.051985 0 0.037517 0 0.07596 0.101099 0 1.051908 0
69
+ H H20 1 0.41530133 0.35423090 0.60587491 1 0 0.089163 0 0.974526 0 0 0.10239 0 1.051879 0 0 0.103911 0 1.052102 0 0.037684 0 0.075991 0.101158 0 1.051993 0
70
+ H H21 1 0.17688808 0.77870337 0.77746828 1 0 0.101395 0 0.935365 0 0 0.116418 0 0.994193 0 0 0.117667 0 0.99406 0 0.088844 0 0.102537 0.115512 0 0.994328 0
71
+ H H22 1 0.82311358 0.22129125 0.22253386 1 0 0.101404 0 0.935302 0 0 0.116434 0 0.994132 0 0 0.11768 0 0.993997 0 0.088849 0 0.102558 0.115529 0 0.994264 0
72
+ H H23 1 0.30730115 0.86962981 0.69504746 1 0 0.087036 0 0.96129 0 0 0.096602 0 1.035038 0 0 0.098091 0 1.034548 0 0.070188 0 0.096029 0.095461 0 1.035539 0
73
+ H H24 1 0.69269626 0.13036766 0.30495570 1 0 0.08702 0 0.961366 0 0 0.096582 0 1.035116 0 0 0.098067 0 1.034626 0 0.070139 0 0.096046 0.095441 0 1.035616 0
74
+ H H25 1 0.44069816 0.72250443 0.86443280 1 0 0.098383 0 0.960761 0 0 0.121924 0 1.018487 0 0 0.122944 0 1.019159 0 0.03479 0 0.084627 0.121156 0 1.018039 0
75
+ H H26 1 0.55930369 0.27749398 0.13556843 1 0 0.098341 0 0.960738 0 0 0.121881 0 1.018479 0 0 0.122903 0 1.01915 0 0.034634 0 0.084611 0.121117 0 1.018027 0
76
+ H H27 1 0.54120968 0.69216466 0.74842645 1 0 0.096838 0 0.984182 0 0 0.11313 0 1.05509 0 0 0.114101 0 1.056377 0 0.068363 0 0.073275 0.112352 0 1.05427 0
77
+ H H28 1 0.45879119 0.30783754 0.25157467 1 0 0.096765 0 0.984248 0 0 0.113075 0 1.055158 0 0 0.114046 0 1.056448 0 0.068365 0 0.073242 0.112295 0 1.054344 0
78
+ H H29 1 0.41522579 0.59110949 0.82265008 1 0 0.096103 0 0.97039 0 0 0.115122 0 1.036119 0 0 0.116307 0 1.0367 0 0.077958 0 0.079192 0.114228 0 1.035784 0
79
+ H H30 1 0.58477958 0.40888892 0.17735100 1 0 0.096023 0 0.970431 0 0 0.115045 0 1.036167 0 0 0.116222 0 1.036759 0 0.077881 0 0.079166 0.114153 0 1.035831 0
80
+ H H31 1 0.26968214 0.07104330 0.61196375 1 0 0.089429 0 0.933519 0 0 0.103923 0 0.996661 0 0 0.105764 0 0.995549 0 0.057567 0 0.098277 0.102569 0 0.997541 0
81
+ H H32 1 0.73032089 0.92895512 0.38803819 1 0 0.089423 0 0.933434 0 0 0.103915 0 0.996599 0 0 0.105754 0 0.99549 0 0.057617 0 0.098279 0.102563 0 0.997479 0
82
+ H H33 1 0.13583791 0.19456023 0.52571551 1 0 0.100297 0 0.953 0 0 0.113987 0 1.014092 0 0 0.115803 0 1.013689 0 0.136066 0 0.095208 0.112616 0 1.014501 0
83
+ H H34 1 0.86416936 0.80543535 0.47428312 1 0 0.100277 0 0.953017 0 0 0.113984 0 1.014104 0 0 0.115802 0 1.013697 0 0.136121 0 0.095222 0.112616 0 1.01451 0
84
+ H H35 1 0.04454073 0.98207033 0.58008073 1 0 0.102666 0 0.95393 0 0 0.127079 0 1.007744 0 0 0.128027 0 1.008593 0 0.01484 0 0.089779 0.126374 0 1.007179 0
85
+ H H36 1 0.95546699 0.01792809 0.41991872 1 0 0.102693 0 0.953979 0 0 0.127151 0 1.007732 0 0 0.1281 0 1.008581 0 0.014407 0 0.08979 0.126442 0 1.007175 0
86
+ H H37 1 0.90220351 0.10482786 0.61455918 1 0 0.087573 0 0.99346 0 0 0.105448 0 1.062283 0 0 0.106233 0 1.063627 0 0.049583 0 0.080064 0.10484 0 1.061385 0
87
+ H H38 1 0.09780069 0.89517056 0.38543277 1 0 0.087556 0 0.99345 0 0 0.105447 0 1.062282 0 0 0.106236 0 1.063629 0 0.049526 0 0.080069 0.104838 0 1.061386 0
88
+ H H39 1 0.02784733 0.99089032 0.71368308 1 0 0.101123 0 0.975265 0 0 0.116438 0 1.045775 0 0 0.118081 0 1.045622 0 0.080548 0 0.086429 0.115209 0 1.045893 0
89
+ H H40 1 0.97215144 0.00911093 0.28631529 1 0 0.101103 0 0.97536 0 0 0.116422 0 1.045879 0 0 0.118069 0 1.045725 0 0.080495 0 0.086441 0.115205 0 1.045984 0
90
+ H H41 1 0.15202047 0.17012257 0.99650430 1 0 0.085173 0 0.921861 0 0 0.100846 0 0.979176 0 0 0.102668 0 0.977875 0 0.037684 0 0.099863 0.099568 0 0.980098 0
91
+ H H42 1 0.84797263 0.82988248 0.00349263 1 0 0.085187 0 0.921924 0 0 0.10086 0 0.979231 0 0 0.102682 0 0.97793 0 0.03773 0 0.099874 0.099584 0 0.980154 0
92
+ H H43 1 0.11896700 0.33593796 0.96513928 1 0 0.107499 0 0.961333 0 0 0.122105 0 1.02174 0 0 0.12227 0 1.023926 0 0.102825 0 0.104661 0.121974 0 1.020258 0
93
+ H H44 1 0.88102234 0.66406804 0.03485604 1 0 0.107479 0 0.961237 0 0 0.122032 0 1.021713 0 0 0.1222 0 1.023906 0 0.102992 0 0.104646 0.121904 0 1.020231 0
94
+ H H45 1 0.39111222 0.23127973 0.04483739 1 0 0.103509 0 0.98323 0 0 0.122467 0 1.047422 0 0 0.123166 0 1.049074 0 0.04081 0 0.086448 0.121896 0 1.046342 0
95
+ H H46 1 0.60887872 0.76872911 0.95516178 1 0 0.103526 0 0.983222 0 0 0.122465 0 1.047435 0 0 0.123166 0 1.049086 0 0.040768 0 0.086445 0.121895 0 1.046356 0
96
+ H H47 1 0.40511986 0.33448518 0.91570385 1 0 0.104683 0 0.956184 0 0 0.124287 0 1.01979 0 0 0.125683 0 1.019979 0 0.06529 0 0.086898 0.123215 0 1.019762 0
97
+ H H48 1 0.59487202 0.66552461 0.08429123 1 0 0.104527 0 0.956066 0 0 0.124108 0 1.019732 0 0 0.125515 0 1.019913 0 0.066073 0 0.086829 0.123038 0 1.019702 0
98
+ H H49 1 0.44609920 0.16737811 0.93438565 1 0 0.083529 0 0.968816 0 0 0.098328 0 1.041688 0 0 0.100614 0 1.040384 0 0.023424 0 0.074894 0.096663 0 1.042586 0
99
+ H H50 1 0.55389458 0.83262884 0.06561310 1 0 0.08349 0 0.968741 0 0 0.098281 0 1.041625 0 0 0.100567 0 1.040324 0 0.023327 0 0.074895 0.09662 0 1.042519 0
100
+ C C51 1 0.17559006 0.56098200 0.99033207 1 0 0.312766 0 4.000957 0 0 0.293229 0 4.296293 0 0 0.315692 0 4.310215 0 0.586322 0 0.156129 0.277952 0 4.286717 0
101
+ C C52 1 0.82439239 0.43903252 0.00965766 1 0 0.312567 0 4.000856 0 0 0.29305 0 4.296201 0 0 0.315513 0 4.310124 0 0.585142 0 0.156031 0.277772 0 4.286619 0
102
+ C C53 1 0.73656466 0.87492067 0.76433823 1 0 0.3251 0 4.015214 0 0 0.307958 0 4.309339 0 0 0.329476 0 4.323501 0 0.564592 0 0.150775 0.29326 0 4.299459 0
103
+ C C54 1 0.26341882 0.12508533 0.23566575 1 0 0.325013 0 4.015488 0 0 0.307867 0 4.309616 0 0 0.329386 0 4.323777 0 0.564131 0 0.150734 0.293169 0 4.299736 0
104
+ C C55 1 0.27457292 0.68361570 0.48110088 1 0 0.29671 0 3.677177 0 0 0.262199 0 3.954534 0 0 0.278042 0 3.967959 0 0.939446 0 0.231826 0.251673 0 3.945408 0
105
+ C C56 1 0.72543479 0.31638272 0.51889934 1 0 0.296905 0 3.67697 0 0 0.262259 0 3.954546 0 0 0.278088 0 3.967965 0 0.938982 0 0.231841 0.251733 0 3.94542 0
106
+ C C57 1 0.32397971 0.68424685 0.36993445 1 0 -0.175331 0 3.749815 0 0 -0.206769 0 3.99708 0 0 -0.210344 0 4.008052 0 -0.009995 0 -0.165184 -0.204365 0 3.989773 0
107
+ C C58 1 0.67603768 0.31574588 0.63006750 1 0 -0.175304 0 3.749832 0 0 -0.20691 0 3.997325 0 0 -0.210433 0 4.008237 0 -0.009446 0 -0.165289 -0.204503 0 3.990017 0
108
+ C C59 1 0.49528741 0.61266907 0.35826284 1 0 -0.256752 0 3.662489 0 0 -0.330587 0 3.906788 0 0 -0.332542 0 3.916537 0 -0.043752 0 -0.25031 -0.328965 0 3.900255 0
109
+ C C60 1 0.50472448 0.38731324 0.64174719 1 0 -0.256684 0 3.662827 0 0 -0.33058 0 3.907121 0 0 -0.332537 0 3.916869 0 -0.044241 0 -0.250306 -0.328959 0 3.900584 0
110
+ C C61 1 0.25309009 0.72588668 0.63801038 1 0 0.324816 0 3.658687 0 0 0.292501 0 3.930728 0 0 0.308117 0 3.943929 0 0.978152 0 0.242006 0.28216 0 3.921621 0
111
+ C C62 1 0.74691079 0.27411553 0.36198921 1 0 0.324923 0 3.658638 0 0 0.29256 0 3.930729 0 0 0.308177 0 3.943915 0 0.978128 0 0.24208 0.282216 0 3.921624 0
112
+ C C63 1 0.28498967 0.77354708 0.72779399 1 0 -0.163685 0 3.741569 0 0 -0.198266 0 3.992061 0 0 -0.200976 0 4.00347 0 0.007154 0 -0.157192 -0.196313 0 3.984171 0
113
+ C C64 1 0.71500867 0.22645134 0.27220814 1 0 -0.163788 0 3.741498 0 0 -0.198379 0 3.992083 0 0 -0.201072 0 4.003463 0 0.00715 0 -0.157269 -0.196424 0 3.984192 0
114
+ C C65 1 0.42955225 0.68961826 0.79419245 1 0 -0.278218 0 3.702511 0 0 -0.356077 0 3.947774 0 0 -0.358759 0 3.959013 0 -0.112744 0 -0.253889 -0.353893 0 3.939974 0
115
+ C C66 1 0.57044843 0.31038015 0.20580882 1 0 -0.277994 0 3.7025 0 0 -0.35587 0 3.947741 0 0 -0.358551 0 3.958986 0 -0.112487 0 -0.253825 -0.353686 0 3.939932 0
116
+ C C67 1 0.13873917 0.21067542 0.68181859 1 0 0.311365 0 3.652154 0 0 0.275757 0 3.929818 0 0 0.291089 0 3.943404 0 0.956145 0 0.233591 0.26553 0 3.920552 0
117
+ C C68 1 0.86126121 0.78932869 0.31817750 1 0 0.311549 0 3.651997 0 0 0.275943 0 3.929685 0 0 0.291277 0 3.943267 0 0.956113 0 0.233582 0.265716 0 3.920422 0
118
+ C C69 1 0.14865433 0.13114665 0.60684719 1 0 -0.157325 0 3.716499 0 0 -0.19156 0 3.970641 0 0 -0.193932 0 3.980786 0 -0.031902 0 -0.155747 -0.1898 0 3.963548 0
119
+ C C70 1 0.85134895 0.86885082 0.39315344 1 0 -0.157283 0 3.716326 0 0 -0.191561 0 3.970573 0 0 -0.193931 0 3.980713 0 -0.031894 0 -0.155746 -0.189803 0 3.963483 0
120
+ C C71 1 0.02334883 0.04743959 0.63042305 1 0 -0.270897 0 3.680196 0 0 -0.346821 0 3.925419 0 0 -0.349049 0 3.935663 0 -0.082998 0 -0.248648 -0.344998 0 3.918253 0
121
+ C C72 1 0.97665536 0.95255882 0.36957272 1 0 -0.270908 0 3.68028 0 0 -0.34691 0 3.925562 0 0 -0.349148 0 3.935811 0 -0.082576 0 -0.248691 -0.345094 0 3.918387 0
122
+ C C73 1 0.15418599 0.26484917 0.83091452 1 0 0.296966 0 3.686193 0 0 0.261313 0 3.96745 0 0 0.276409 0 3.981181 0 0.947182 0 0.230019 0.251288 0 3.958067 0
123
+ C C74 1 0.84580692 0.73515208 0.16907950 1 0 0.297105 0 3.686357 0 0 0.26147 0 3.967557 0 0 0.276563 0 3.981291 0 0.947087 0 0.230028 0.251447 0 3.958175 0
124
+ C C75 1 0.19095512 0.25362114 0.94314531 1 0 -0.163743 0 3.741495 0 0 -0.199195 0 3.998388 0 0 -0.201885 0 4.010539 0 0.022581 0 -0.15419 -0.197345 0 3.990015 0
125
+ C C76 1 0.80903700 0.74638770 0.05685152 1 0 -0.163755 0 3.741389 0 0 -0.199099 0 3.998094 0 0 -0.201796 0 4.010252 0 0.022279 0 -0.154127 -0.197258 0 3.989734 0
126
+ C C77 1 0.36948907 0.24588054 0.96005408 1 0 -0.280076 0 3.695963 0 0 -0.354775 0 3.940617 0 0 -0.357236 0 3.950444 0 -0.068138 0 -0.24746 -0.352732 0 3.933832 0
127
+ C C78 1 0.63050447 0.75412735 0.03994291 1 0 -0.279865 0 3.695639 0 0 -0.354573 0 3.940357 0 0 -0.357038 0 3.950167 0 -0.068734 0 -0.247423 -0.35253 0 3.933568 0
128
+ S S79 1 0.24675279 0.55498702 0.10482241 1 0 -0.333884 0 2.11387 0 0 -0.297685 0 2.417045 0 0 -0.31567 0 2.41101 0 0.058661 0 -0.140605 -0.285231 0 2.420664 0
129
+ S S80 1 0.75324143 0.44502277 0.89517410 1 0 -0.33374 0 2.114062 0 0 -0.297548 0 2.417251 0 0 -0.315536 0 2.411225 0 0.059204 0 -0.140553 -0.28509 0 2.420867 0
130
+ S S81 1 0.60630640 0.00663561 0.75590336 1 0 -0.41723 0 2.065237 0 0 -0.385965 0 2.349192 0 0 -0.401183 0 2.341271 0 -0.019202 0 -0.164426 -0.375084 0 2.354266 0
131
+ S S82 1 0.39369096 0.99336660 0.24410938 1 0 -0.417198 0 2.065166 0 0 -0.385933 0 2.349101 0 0 -0.401151 0 2.341178 0 -0.019185 0 -0.164392 -0.375053 0 2.354176 0
132
+ N N83 1 0.12532625 0.56419651 0.90708268 1 0 -0.535045 0 2.900843 0 0 -0.47437 0 3.178075 0 0 -0.49625 0 3.18429 0 -1.302286 0 -0.392375 -0.459548 0 3.173792 0
133
+ N N84 1 0.87465830 0.43581896 0.09291133 1 0 -0.534912 0 2.900451 0 0 -0.474287 0 3.177741 0 0 -0.496171 0 3.183954 0 -1.301522 0 -0.392319 -0.459483 0 3.173495 0
134
+ N N85 1 0.83477185 0.78104412 0.77193280 1 0 -0.543521 0 2.868129 0 0 -0.483558 0 3.139577 0 0 -0.505856 0 3.147113 0 -1.277685 0 -0.39126 -0.468231 0 3.134382 0
135
+ N N86 1 0.16520934 0.21895713 0.22806322 1 0 -0.543424 0 2.868404 0 0 -0.48346 0 3.139865 0 0 -0.505757 0 3.147401 0 -1.277243 0 -0.391257 -0.468134 0 3.134668 0
136
+ N N87 1 0.15216053 0.65198994 0.63642567 1 0 -0.3002 0 3.111381 0 0 -0.253186 0 3.397967 0 0 -0.269324 0 3.415267 0 -0.768303 0 -0.242416 -0.242296 0 3.386141 0
137
+ N N88 1 0.84784411 0.34801132 0.36357323 1 0 -0.300152 0 3.111323 0 0 -0.253119 0 3.397888 0 0 -0.26926 0 3.415187 0 -0.76827 0 -0.242395 -0.242228 0 3.386062 0
138
+ N N89 1 0.16468633 0.62663019 0.53856966 1 0 -0.302586 0 3.154515 0 0 -0.248905 0 3.443217 0 0 -0.265614 0 3.46165 0 -0.75273 0 -0.246093 -0.237651 0 3.430561 0
139
+ N N90 1 0.83532071 0.37336633 0.46143104 1 0 -0.302671 0 3.154416 0 0 -0.248935 0 3.443156 0 0 -0.265645 0 3.461596 0 -0.752869 0 -0.246096 -0.237678 0 3.430493 0
140
+ N N91 1 0.33192204 0.74754576 0.54187991 1 0 -0.024843 0 3.52124 0 0 0.05593 0 3.745782 0 0 0.041497 0 3.767554 0 -0.880037 0 -0.143635 0.065246 0 3.731033 0
141
+ N N92 1 0.66808641 0.25244981 0.45812249 1 0 -0.024948 0 3.521202 0 0 0.0559 0 3.745729 0 0 0.041465 0 3.767505 0 -0.879486 0 -0.143679 0.065216 0 3.730981 0
142
+ N N93 1 0.44112880 0.82806010 0.51492001 1 0 -0.494469 0 2.932842 0 0 -0.496267 0 3.166775 0 0 -0.504045 0 3.166062 0 -0.745241 0 -0.496981 -0.490502 0 3.16728 0
143
+ N N94 1 0.55887589 0.17193642 0.48508385 1 0 -0.494383 0 2.932764 0 0 -0.496155 0 3.166676 0 0 -0.503931 0 3.165964 0 -0.745232 0 -0.496907 -0.49039 0 3.167182 0
144
+ N N95 1 0.09642462 0.36869240 0.75513106 1 0 -0.307078 0 3.130818 0 0 -0.261933 0 3.421001 0 0 -0.277525 0 3.438531 0 -0.752482 0 -0.239546 -0.251255 0 3.408872 0
145
+ N N96 1 0.90357298 0.63130886 0.24486660 1 0 -0.307113 0 3.130964 0 0 -0.26197 0 3.421126 0 0 -0.277563 0 3.438659 0 -0.752414 0 -0.239554 -0.251292 0 3.408997 0
146
+ N N97 1 0.08868683 0.33526132 0.66206248 1 0 -0.309214 0 3.132576 0 0 -0.258979 0 3.423176 0 0 -0.274738 0 3.440516 0 -0.747125 0 -0.241739 -0.248295 0 3.41122 0
147
+ N N98 1 0.91131336 0.66473899 0.33793529 1 0 -0.309314 0 3.132619 0 0 -0.259056 0 3.423197 0 0 -0.274815 0 3.440536 0 -0.746929 0 -0.241747 -0.248371 0 3.411241 0
148
+ N N99 1 0.18117396 0.16410105 0.78723557 1 0 -0.022171 0 3.520443 0 0 0.059795 0 3.74681 0 0 0.045643 0 3.768988 0 -0.880861 0 -0.142733 0.068877 0 3.731774 0
149
+ N N100 1 0.81882105 0.83590116 0.21276196 1 0 -0.022463 0 3.52053 0 0 0.05948 0 3.74695 0 0 0.045328 0 3.769126 0 -0.880831 0 -0.142783 0.06856 0 3.731914 0
150
+ N N101 1 0.23097540 0.03504497 0.83939570 1 0 -0.474062 0 2.908234 0 0 -0.476107 0 3.130817 0 0 -0.484604 0 3.131483 0 -0.749278 0 -0.484698 -0.469769 0 3.130246 0
151
+ N N102 1 0.76902054 0.96495818 0.16060310 1 0 -0.473873 0 2.908226 0 0 -0.475927 0 3.130759 0 0 -0.484429 0 3.131429 0 -0.749315 0 -0.484595 -0.469583 0 3.130187 0
152
+ Cl Cl103 1 0.76927909 0.60585434 0.60738026 1 0 -0.552199 0 1.013996 0 0 -0.484502 0 1.299174 0 0 -0.501901 0 1.277391 0 -0.649408 0 -0.269877 -0.471968 0 1.314047 0
153
+ Cl Cl104 1 0.23072350 0.39414123 0.39261472 1 0 -0.552174 0 1.013927 0 0 -0.484438 0 1.299055 0 0 -0.501836 0 1.277273 0 -0.649552 0 -0.269864 -0.471905 0 1.313928 0
qmof_database/relaxed_structures/qmof-0ee131b.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuPH5C7O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.22274234
5
+ _cell_length_b 8.12010178
6
+ _cell_length_c 19.40494477
7
+ _cell_angle_alpha 102.12091529
8
+ _cell_angle_beta 96.87652824
9
+ _cell_angle_gamma 89.99275455
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuPH5C7O5
12
+ _chemical_formula_sum 'Cu4 P4 H20 C28 O20'
13
+ _cell_volume 798.54869713
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_bader_charge
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_ddec_charge
38
+ _atom_site_hse06_ddec_spin_density
39
+ _atom_site_hse06_ddec_sum_bond_order
40
+ _atom_site_hse06_magmom
41
+ _atom_site_pbe_cm5_charge
42
+ _atom_site_pbe_ddec_charge
43
+ _atom_site_pbe_ddec_spin_density
44
+ _atom_site_pbe_ddec_sum_bond_order
45
+ _atom_site_pbe_magmom
46
+ Cu Cu0 1 0.24996076 0.06211851 0.99994503 1 1.055958 0.65211 1.760558 0.498 1.190091 0.661086 1.074563 0.78517 2.135597 0.66 1.159652 0.870122 2.07444 0.753 0.732984 0.999424 0.692217 2.208139 0.572
47
+ Cu Cu1 1 0.75008097 0.93787131 0.00005677 1 1.055863 0.652103 1.760527 0.498 1.190217 0.661079 1.074438 0.785162 2.13562 0.66 1.159542 0.870103 2.074418 0.753 0.732926 0.999318 0.692204 2.208143 0.572
48
+ Cu Cu2 1 0.25001666 0.43423442 0.99997403 1 1.07636 -0.671073 1.760753 -0.521 1.205031 -0.673896 1.089478 -0.793546 2.141783 -0.672 1.171318 -0.875011 2.08147 -0.761 0.743685 1.019076 -0.702178 2.206754 -0.586
49
+ Cu Cu3 1 0.75001072 0.56575152 0.00002196 1 1.076229 -0.671055 1.76082 -0.521 1.204813 -0.673883 1.089351 -0.793539 2.14183 -0.672 1.171147 -0.87499 2.081515 -0.761 0.743689 1.018887 -0.702165 2.206846 -0.586
50
+ P P4 1 0.21078348 0.79393424 0.09254966 1 1.479523 -0.001256 4.739408 -0.001 3.438154 -0.000545 1.362415 -0.000559 5.209759 0.0 1.426105 -0.000415 5.16561 0.0 0.354139 1.315941 -0.000536 5.234999 0.0
51
+ P P5 1 0.28951649 0.70111572 0.90743727 1 1.479864 -0.001288 4.737764 -0.001 3.384486 -0.000594 1.362587 -0.00057 5.209004 0.0 1.426249 -0.000439 5.164837 0.0 0.35307 1.316096 -0.000536 5.234258 0.0
52
+ P P6 1 0.78923320 0.20605042 0.90745217 1 1.479769 -0.001258 4.7392 -0.001 3.438474 -0.000546 1.362788 -0.000563 5.209432 0.0 1.426462 -0.000415 5.165283 0.0 0.354284 1.316318 -0.000536 5.234655 0.0
53
+ P P7 1 0.71050758 0.29887903 0.09256148 1 1.479621 -0.001287 4.738046 -0.001 3.383659 -0.000584 1.362325 -0.000572 5.209358 0.0 1.425986 -0.000439 5.16518 0.0 0.352995 1.315839 -0.000537 5.2346 0.0
54
+ H H8 1 0.83628179 0.98080693 0.17071365 1 0.115574 -7.7e-05 0.955732 0.0 0.135401 3.5e-05 0.123816 3e-05 1.01669 0.0 0.126303 4e-06 1.016072 0.0 0.106355 0.121759 5.6e-05 1.01759 0.0
55
+ H H9 1 0.66393307 0.80963761 0.82928560 1 0.115094 -8e-05 0.956637 0.0 0.136812 3.4e-05 0.123818 3e-05 1.017019 0.0 0.126334 4e-06 1.016339 0.0 0.106173 0.121758 5.6e-05 1.017911 0.0
56
+ H H10 1 0.16374230 0.01920670 0.82928314 1 0.115605 -7.7e-05 0.955564 0.0 0.135401 3.5e-05 0.123789 3e-05 1.016612 0.0 0.126273 4e-06 1.016007 0.0 0.106335 0.121734 5.6e-05 1.01751 0.0
57
+ H H11 1 0.33610179 0.19035088 0.17070871 1 0.114986 -7.8e-05 0.956925 0.0 0.136209 3.4e-05 0.123759 3e-05 1.01723 0.0 0.126271 4e-06 1.016555 0.0 0.106162 0.121699 5.6e-05 1.018117 0.0
58
+ H H12 1 0.78326155 0.05093964 0.29953123 1 0.099486 -4e-05 0.971684 0.0 0.136062 -8e-05 0.104898 -4.5e-05 1.040765 0.0 0.107291 -2.8e-05 1.040914 0.0 0.10413 0.1032 -5.8e-05 1.040652 0.0
59
+ H H13 1 0.71608647 0.75090790 0.70041222 1 0.099384 -4e-05 0.972409 0.0 0.120259 -8.2e-05 0.10515 -4.5e-05 1.041015 0.0 0.10749 -2.8e-05 1.041236 0.0 0.104181 0.103517 -5.8e-05 1.040808 0.0
60
+ H H14 1 0.21671032 0.94909136 0.70046130 1 0.099387 -3.9e-05 0.971885 0.0 0.136082 -8e-05 0.104859 -4.5e-05 1.040898 0.0 0.107287 -2.8e-05 1.041011 0.0 0.104186 0.103163 -5.8e-05 1.040783 0.0
61
+ H H15 1 0.28392506 0.24906788 0.29958151 1 0.099398 -4e-05 0.972291 0.0 0.120058 -8.2e-05 0.105139 -4.5e-05 1.040949 0.0 0.107494 -2.8e-05 1.041137 0.0 0.104168 0.103497 -5.8e-05 1.040778 0.0
62
+ H H16 1 0.46918295 0.78263087 0.34673826 1 0.106519 6.6e-05 0.950682 0.0 0.13014 3.9e-05 0.11224 1.3e-05 1.017565 0.0 0.115259 6e-06 1.016301 0.0 0.106996 0.110108 2.2e-05 1.018443 0.0
63
+ H H17 1 0.03088263 0.43472578 0.65326363 1 0.105933 6.4e-05 0.950283 0.0 0.108411 3.8e-05 0.111604 1.3e-05 1.017327 0.0 0.114497 5e-06 1.016209 0.0 0.107017 0.109525 2.1e-05 1.018179 0.0
64
+ H H18 1 0.53079393 0.21739774 0.65327583 1 0.10662 6.7e-05 0.950654 0.0 0.13032 3.9e-05 0.112301 1.3e-05 1.017564 0.0 0.115325 6e-06 1.016279 0.0 0.107013 0.110165 2.2e-05 1.018454 0.0
65
+ H H19 1 0.96912280 0.56528023 0.34673777 1 0.105885 6.4e-05 0.950263 0.0 0.108447 3.8e-05 0.111558 1.3e-05 1.017317 0.0 0.114459 5e-06 1.016183 0.0 0.107014 0.109452 2.1e-05 1.018201 0.0
66
+ H H20 1 0.52398916 0.70924129 0.21808512 1 0.100918 -0.000204 0.95568 0.0 0.10603 -8.6e-05 0.110541 -8.9e-05 1.01712 0.0 0.112273 -7.1e-05 1.018456 0.0 0.103854 0.109136 -9e-05 1.016573 0.0
67
+ H H21 1 0.97648423 0.49024434 0.78199321 1 0.100755 -0.000204 0.955772 0.0 0.11657 -8.7e-05 0.111383 -8.9e-05 1.015981 0.0 0.113047 -7.1e-05 1.017388 0.0 0.104216 0.110012 -9e-05 1.015414 0.0
68
+ H H22 1 0.47601830 0.29076229 0.78193055 1 0.101001 -0.000203 0.955517 0.0 0.105978 -8.6e-05 0.110642 -8.9e-05 1.016937 0.0 0.112344 -7.1e-05 1.018305 0.0 0.103945 0.109236 -9e-05 1.016386 0.0
69
+ H H23 1 0.02353298 0.50975922 0.21801029 1 0.100796 -0.000205 0.955706 0.0 0.116948 -8.7e-05 0.111386 -8.9e-05 1.015959 0.0 0.113051 -7.1e-05 1.017365 0.0 0.104218 0.110017 -9e-05 1.015393 0.0
70
+ H H24 1 0.18747517 0.92225799 0.50050511 1 0.40564 0.0 0.888074 0.0 0.683931 1e-06 0.373857 5e-06 0.965701 0.0 0.387134 2e-06 0.947094 0.0 0.305334 0.364569 7e-06 0.976802 0.0
71
+ H H25 1 0.31241161 0.42141202 0.49944213 1 0.405941 -1e-05 0.887276 0.0 0.681263 -3e-06 0.374525 1e-06 0.964528 0.0 0.387798 1e-06 0.945925 0.0 0.305687 0.365245 1e-06 0.975443 0.0
72
+ H H26 1 0.81248273 0.07775286 0.49949929 1 0.405551 1e-06 0.888303 0.0 0.683898 1e-06 0.37379 5e-06 0.965801 0.0 0.387062 2e-06 0.947204 0.0 0.305331 0.364505 7e-06 0.976959 0.0
73
+ H H27 1 0.68756239 0.57860767 0.50055307 1 0.405885 -9e-06 0.887467 0.0 0.681282 -3e-06 0.374486 1e-06 0.964609 0.0 0.387762 0.0 0.946005 0.0 0.30567 0.365202 1e-06 0.97561 0.0
74
+ C C28 1 0.18445520 0.84168191 0.18629197 1 -0.203387 0.001884 3.704576 0.002 -0.632626 -0.00042 -0.169066 -0.000139 3.939787 0.0 -0.180737 -0.000608 3.961582 -0.001 -0.012459 -0.16157 0.000311 3.926711 0.0
75
+ C C29 1 0.31606712 0.65453021 0.81371263 1 -0.203168 0.002177 3.702071 0.002 -0.580075 -0.000341 -0.170103 -8.3e-05 3.939458 0.0 -0.181808 -0.000577 3.961288 -0.001 -0.012201 -0.162497 0.000398 3.926203 0.0
76
+ C C30 1 0.81555221 0.15830775 0.81371165 1 -0.203013 0.001893 3.704287 0.002 -0.633303 -0.000422 -0.168824 -0.00014 3.93966 0.0 -0.180484 -0.000604 3.961434 -0.001 -0.012395 -0.161336 0.000311 3.926599 0.0
77
+ C C31 1 0.68394542 0.34546827 0.18628568 1 -0.20309 0.002176 3.702285 0.002 -0.580109 -0.000341 -0.170003 -8.3e-05 3.939609 0.0 -0.181709 -0.000576 3.961448 -0.001 -0.012109 -0.16239 0.000397 3.926339 0.0
78
+ C C32 1 0.97567314 0.93844386 0.20925606 1 -0.038312 0.003883 3.702022 0.003 -0.055922 0.001907 -0.058652 0.001124 3.947248 0.001 -0.05987 0.000932 3.969249 0.001 -0.077666 -0.05829 0.001178 3.933341 0.001
79
+ C C33 1 0.52461680 0.72847718 0.79075049 1 -0.036865 0.003881 3.700379 0.003 0.003377 0.001937 -0.05733 0.00114 3.945445 0.001 -0.05853 0.000938 3.967412 0.001 -0.077512 -0.05699 0.0012 3.931538 0.001
80
+ C C34 1 0.02430890 0.06155575 0.79074375 1 -0.038485 0.00386 3.702186 0.003 -0.055814 0.001908 -0.058766 0.001124 3.947536 0.001 -0.059979 0.000929 3.969521 0.001 -0.077703 -0.058408 0.001177 3.933634 0.001
81
+ C C35 1 0.47540297 0.27151250 0.20924567 1 -0.036726 0.003874 3.700808 0.003 0.003856 0.001935 -0.057212 0.001139 3.945806 0.001 -0.058415 0.000936 3.967779 0.001 -0.077406 -0.056871 0.001199 3.931894 0.001
82
+ C C36 1 0.94549829 0.97764840 0.28095124 1 -0.062058 -0.002722 3.720793 -0.003 -0.058714 -0.001031 -0.084545 -0.000589 3.970197 -0.001 -0.085058 -0.000667 3.991306 -0.001 -0.074999 -0.083873 -0.000442 3.955721 -0.001
83
+ C C37 1 0.55439418 0.69585676 0.71903903 1 -0.06344 -0.002701 3.721843 -0.003 -0.01505 -0.001041 -0.085872 -0.000592 3.971309 -0.001 -0.086369 -0.000669 3.992489 -0.001 -0.075079 -0.085226 -0.000441 3.956775 -0.001
84
+ C C38 1 0.05447207 0.02234737 0.71904798 1 -0.062001 -0.002705 3.720803 -0.003 -0.058328 -0.001031 -0.084506 -0.000589 3.970227 -0.001 -0.085045 -0.000666 3.99131 -0.001 -0.075034 -0.083836 -0.000442 3.955757 -0.001
85
+ C C39 1 0.44561177 0.30413159 0.28095465 1 -0.063431 -0.002697 3.721852 -0.003 -0.014794 -0.00104 -0.085908 -0.000592 3.971276 -0.001 -0.086388 -0.000668 3.992473 -0.001 -0.075152 -0.085279 -0.000441 3.956729 -0.001
86
+ C C40 1 0.12189890 0.92039679 0.33043502 1 -0.068497 0.007493 3.755907 0.007 -0.049305 0.003115 -0.049901 0.001883 3.991921 0.002 -0.057621 0.001362 4.014088 0.001 -0.011481 -0.044876 0.002227 3.976877 0.002
87
+ C C41 1 0.37786728 0.58902171 0.66957525 1 -0.066498 0.007702 3.7556 0.007 -0.104054 0.003186 -0.048378 0.001922 3.99278 0.002 -0.056126 0.001378 4.014964 0.001 -0.010282 -0.043334 0.00229 3.977715 0.002
88
+ C C42 1 0.87805674 0.07961529 0.66956686 1 -0.068342 0.007477 3.755594 0.007 -0.050011 0.003113 -0.049819 0.001881 3.991775 0.002 -0.057541 0.001361 4.013945 0.001 -0.011544 -0.044798 0.002226 3.976737 0.002
89
+ C C43 1 0.62213704 0.41096916 0.33042015 1 -0.066696 0.007696 3.755602 0.007 -0.10403 0.003184 -0.048372 0.00192 3.992666 0.002 -0.056176 0.001377 4.014925 0.001 -0.010275 -0.043287 0.002289 3.977542 0.002
90
+ C C44 1 0.33166570 0.82490464 0.30773642 1 -0.06137 -0.002534 3.695564 -0.003 -0.097847 -0.000776 -0.087119 -0.000438 3.950813 -0.001 -0.087349 -0.000583 3.970816 -0.001 -0.074097 -0.086695 -0.000243 3.937087 0.0
91
+ C C45 1 0.16851619 0.51599544 0.69229091 1 -0.06134 -0.002511 3.695228 -0.003 0.029136 -0.000789 -0.08689 -0.000436 3.951436 -0.001 -0.087032 -0.000585 3.971464 -0.001 -0.0748 -0.08652 -0.000237 3.93767 0.0
92
+ C C46 1 0.66831572 0.17509878 0.69227196 1 -0.061923 -0.002525 3.695599 -0.003 -0.097345 -0.000774 -0.087574 -0.000436 3.950884 -0.001 -0.087798 -0.000582 3.970877 -0.001 -0.074246 -0.087148 -0.000242 3.937142 0.0
93
+ C C47 1 0.83149065 0.48400049 0.30770808 1 -0.061175 -0.002504 3.695166 -0.003 0.029167 -0.000788 -0.086785 -0.000435 3.951347 -0.001 -0.086912 -0.000584 3.97139 -0.001 -0.074793 -0.086404 -0.000237 3.937586 0.0
94
+ C C48 1 0.36279435 0.78523596 0.23576673 1 -0.041905 0.004683 3.724002 0.005 0.060155 0.00264 -0.061752 0.001571 3.970646 0.002 -0.062576 0.001233 3.993073 0.001 -0.076815 -0.061493 0.001762 3.956123 0.002
95
+ C C49 1 0.13765253 0.54838676 0.76427222 1 -0.041987 0.004725 3.72335 0.005 -0.089461 0.00271 -0.062318 0.001592 3.970146 0.002 -0.063074 0.001244 3.992552 0.001 -0.077142 -0.062113 0.001791 3.955593 0.002
96
+ C C50 1 0.63719512 0.21477129 0.76424371 1 -0.041896 0.004677 3.723363 0.005 0.060272 0.002642 -0.061745 0.001572 3.970052 0.002 -0.062544 0.001231 3.992481 0.001 -0.07681 -0.061482 0.001763 3.955523 0.002
97
+ C C51 1 0.86235635 0.45160793 0.23572774 1 -0.042093 0.004721 3.723425 0.005 -0.090039 0.002709 -0.062391 0.001591 3.970226 0.002 -0.063148 0.001241 3.992634 0.001 -0.077173 -0.062187 0.001791 3.955663 0.002
98
+ C C52 1 0.07381575 0.95905956 0.40607741 1 0.663525 -0.000246 3.798288 -0.001 1.575749 0.000137 0.613065 5.9e-05 4.094915 0.0 0.647511 2.1e-05 4.084826 0.0 0.243863 0.58966 0.0001 4.101349 0.0
99
+ C C53 1 0.42573955 0.55227710 0.59392872 1 0.663278 -0.000306 3.800019 -0.001 1.579497 0.000106 0.61179 3.9e-05 4.098474 0.0 0.646245 1.1e-05 4.088424 0.0 0.243545 0.588384 7.5e-05 4.104869 0.0
100
+ C C54 1 0.92613785 0.04095125 0.59392378 1 0.66385 -0.000246 3.797617 -0.001 1.575592 0.000137 0.613298 5.9e-05 4.094418 0.0 0.647747 2.2e-05 4.084323 0.0 0.243864 0.589892 0.0001 4.100858 0.0
101
+ C C55 1 0.57424943 0.44773762 0.40606431 1 0.663337 -0.000307 3.799682 -0.001 1.580151 0.000106 0.611663 4e-05 4.098379 0.0 0.646128 1e-05 4.08834 0.0 0.243469 0.588248 7.5e-05 4.104772 0.0
102
+ O O56 1 0.35327676 0.94385997 0.07534689 1 -0.821737 0.060799 2.087978 0.085 -1.398154 0.065775 -0.797735 0.038762 2.404545 0.058 -0.843213 0.030673 2.381993 0.048 -0.372777 -0.759803 0.039996 2.417096 0.058
103
+ O O57 1 0.14684151 0.86828604 0.92448308 1 -0.822082 0.060917 2.087598 0.085 -1.401901 0.06592 -0.797409 0.038838 2.402846 0.058 -0.843004 0.030732 2.380514 0.048 -0.371997 -0.759507 0.040063 2.415471 0.058
104
+ O O58 1 0.64673432 0.05612593 0.92465596 1 -0.821823 0.060803 2.087997 0.085 -1.398331 0.065779 -0.797759 0.038764 2.404333 0.058 -0.843294 0.030676 2.381939 0.048 -0.372796 -0.759886 0.039997 2.417018 0.058
105
+ O O59 1 0.85319450 0.13171633 0.07551763 1 -0.821896 0.060899 2.087467 0.085 -1.401613 0.065897 -0.797315 0.038831 2.402835 0.058 -0.842896 0.030728 2.380475 0.048 -0.371965 -0.759477 0.040052 2.415597 0.058
106
+ O O60 1 0.35480787 0.62864075 0.07484527 1 -0.820468 -0.057936 2.085063 -0.082 -1.406884 -0.062427 -0.790329 -0.036499 2.393311 -0.055 -0.833304 -0.028968 2.369592 -0.045 -0.373332 -0.755267 -0.038009 2.407175 -0.055
107
+ O O61 1 0.14520084 0.55384407 0.92523389 1 -0.820731 -0.058019 2.083449 -0.082 -1.402327 -0.062436 -0.790696 -0.036499 2.391735 -0.055 -0.833791 -0.028946 2.368259 -0.045 -0.373505 -0.755512 -0.038046 2.405373 -0.056
108
+ O O62 1 0.64519898 0.37134512 0.92515491 1 -0.820587 -0.057943 2.085155 -0.082 -1.406766 -0.062434 -0.790495 -0.036503 2.393417 -0.055 -0.833458 -0.028971 2.369678 -0.045 -0.373411 -0.755438 -0.038014 2.40732 -0.055
109
+ O O63 1 0.85483253 0.44614946 0.07476290 1 -0.820616 -0.058027 2.083289 -0.082 -1.402095 -0.062444 -0.790516 -0.036502 2.391547 -0.055 -0.833639 -0.028949 2.368139 -0.045 -0.37348 -0.755326 -0.038048 2.405187 -0.056
110
+ O O64 1 0.92526904 0.77803450 0.05431016 1 -0.834366 -0.005916 2.180301 -0.009 -1.370426 -0.002668 -0.796169 -0.001376 2.50868 -0.002 -0.845731 -0.00077 2.48485 -0.001 -0.38984 -0.754557 -0.001894 2.521644 -0.003
111
+ O O65 1 0.57495760 0.72357083 0.94572285 1 -0.835291 -0.005885 2.181429 -0.009 -1.371901 -0.002713 -0.796563 -0.001354 2.509271 -0.002 -0.846058 -0.000762 2.485384 -0.001 -0.389653 -0.754982 -0.001858 2.522263 -0.003
112
+ O O66 1 0.07474918 0.22195268 0.94568884 1 -0.834558 -0.005924 2.180462 -0.009 -1.370545 -0.002673 -0.796336 -0.001379 2.508714 -0.002 -0.84591 -0.000773 2.484898 -0.001 -0.389836 -0.754725 -0.001897 2.521683 -0.003
113
+ O O67 1 0.42507715 0.27641640 0.05427084 1 -0.83518 -0.005895 2.181484 -0.009 -1.371731 -0.002722 -0.796478 -0.001358 2.509356 -0.002 -0.845966 -0.000763 2.485466 -0.001 -0.389641 -0.754911 -0.001862 2.522358 -0.003
114
+ O O68 1 0.23931416 0.89473850 0.44930103 1 -0.529065 0.000227 2.078692 0.0 -1.209262 0.000178 -0.479978 9.2e-05 2.288016 0.0 -0.501819 5.7e-05 2.269098 0.0 -0.318157 -0.464862 0.000118 2.299241 0.0
115
+ O O69 1 0.26051507 0.44454251 0.55061430 1 -0.529123 0.000278 2.078797 0.0 -1.202188 0.000196 -0.479825 0.000106 2.287939 0.0 -0.501663 6.3e-05 2.269046 0.0 -0.318746 -0.464703 0.000143 2.299011 0.0
116
+ O O70 1 0.76064756 0.10527866 0.55070244 1 -0.529141 0.000227 2.078747 0.0 -1.208651 0.000177 -0.479996 9.2e-05 2.288047 0.0 -0.501836 5.7e-05 2.269125 0.0 -0.318147 -0.464883 0.000118 2.299319 0.0
117
+ O O71 1 0.73949580 0.55546226 0.44938504 1 -0.529139 0.000277 2.078745 0.0 -1.202286 0.000196 -0.47983 0.000106 2.287892 0.0 -0.501673 6.3e-05 2.268989 0.0 -0.318752 -0.464705 0.000143 2.29903 0.0
118
+ O O72 1 0.88480994 0.04412762 0.42462881 1 -0.556001 0.001072 1.976763 0.001 -1.183569 0.000492 -0.507576 0.000281 2.184792 0.0 -0.5299 0.000205 2.173901 0.0 -0.281512 -0.492346 0.000342 2.19162 0.0
119
+ O O73 1 0.61433178 0.61922035 0.57543868 1 -0.555975 0.001111 1.9765 0.002 -1.190704 0.000503 -0.507449 0.00029 2.185315 0.0 -0.529753 0.000211 2.174381 0.0 -0.281198 -0.492231 0.000357 2.192123 0.001
120
+ O O74 1 0.11513134 0.95586171 0.57536921 1 -0.556076 0.001071 1.97647 0.001 -1.184055 0.000493 -0.507637 0.000281 2.184607 0.0 -0.529969 0.000205 2.173713 0.0 -0.281427 -0.492401 0.000342 2.191422 0.0
121
+ O O75 1 0.38564431 0.38081572 0.42455594 1 -0.555981 0.001111 1.976453 0.002 -1.191158 0.000503 -0.507377 0.00029 2.185353 0.0 -0.529678 0.00021 2.174415 0.0 -0.281154 -0.492156 0.000357 2.192145 0.001
qmof_database/relaxed_structures/qmof-1492ba7.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH18(C6O7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.34985957
5
+ _cell_length_b 8.24782516
6
+ _cell_length_c 15.82896696
7
+ _cell_angle_alpha 90.00024034
8
+ _cell_angle_beta 89.99980214
9
+ _cell_angle_gamma 108.34585796
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH18(C6O7)2
12
+ _chemical_formula_sum 'Ca2 H36 C24 O28'
13
+ _cell_volume 786.86804803
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 0.52822209 0.78209059 0.75114615 1 0 1.544767 0 1.070989 0 0 1.406025 0 1.41695 0 0 1.447098 0 1.37322 0 0 0.847734 1.374906 0 1.448321 0
49
+ Ca Ca1 1 0.47177990 0.21791116 0.25114580 1 0 1.544769 0 1.071001 0 0 1.406049 0 1.416956 0 0 1.447123 0 1.373225 0 0 0.847746 1.374929 0 1.448328 0
50
+ H H2 1 0.13886078 0.44836721 0.71809147 1 0 0.414606 0 0.892853 0 0 0.384326 0 0.956099 0 0 0.394633 0 0.940903 0 0 0.292721 0.377036 0 0.966846 0
51
+ H H3 1 0.86114191 0.55163558 0.21809383 1 0 0.414623 0 0.892833 0 0 0.384349 0 0.956065 0 0 0.394655 0 0.940869 0 0 0.292742 0.377057 0 0.966812 0
52
+ H H4 1 0.15412988 0.48113672 0.81609347 1 0 0.415711 0 0.895166 0 0 0.384769 0 0.959804 0 0 0.395436 0 0.944323 0 0 0.291965 0.377236 0 0.970726 0
53
+ H H5 1 0.84587173 0.51886545 0.31609578 1 0 0.415655 0 0.895255 0 0 0.384716 0 0.959888 0 0 0.395383 0 0.944406 0 0 0.291923 0.377183 0 0.970809 0
54
+ H H6 1 0.97070805 0.98769885 0.84209831 1 0 0.425524 0 0.870104 0 0 0.392496 0 0.937638 0 0 0.403563 0 0.921153 0 0 0.299024 0.384564 0 0.949439 0
55
+ H H7 1 0.02929080 0.01230094 0.34209749 1 0 0.4255 0 0.870128 0 0 0.392468 0 0.937674 0 0 0.403536 0 0.921187 0 0 0.299012 0.384534 0 0.949478 0
56
+ H H8 1 0.03909771 0.91874650 0.75759558 1 0 0.423092 0 0.871614 0 0 0.392023 0 0.936866 0 0 0.402888 0 0.920693 0 0 0.303155 0.384239 0 0.948453 0
57
+ H H9 1 0.96090057 0.08125400 0.25759614 1 0 0.423074 0 0.871644 0 0 0.392017 0 0.936874 0 0 0.402883 0 0.920701 0 0 0.303152 0.384235 0 0.94846 0
58
+ H H10 1 0.22452635 0.34698684 0.08890811 1 0 0.389773 0 0.900362 0 0 0.355514 0 0.980992 0 0 0.368731 0 0.966915 0 0 0.300624 0.34623 0 0.99081 0
59
+ H H11 1 0.77547085 0.65300742 0.58890973 1 0 0.389801 0 0.900333 0 0 0.355557 0 0.980944 0 0 0.368784 0 0.966853 0 0 0.300632 0.346281 0 0.99074 0
60
+ H H12 1 0.00373304 0.70295888 0.88126484 1 0 0.105742 0 0.927241 0 0 0.11058 0 0.990225 0 0 0.113565 0 0.987633 0 0 0.13029 0.108352 0 0.992278 0
61
+ H H13 1 0.99627505 0.29704121 0.38126582 1 0 0.105738 0 0.927233 0 0 0.110564 0 0.990235 0 0 0.113546 0 0.987649 0 0 0.130307 0.108338 0 0.992287 0
62
+ H H14 1 0.58530389 0.44840921 0.95900075 1 0 0.035851 0 0.931311 0 0 0.043201 0 1.000977 0 0 0.043194 0 1.001521 0 0 0.102376 0.043086 0 1.000789 0
63
+ H H15 1 0.41470323 0.55159012 0.45900184 1 0 0.035819 0 0.931329 0 0 0.043172 0 1.000963 0 0 0.043165 0 1.001505 0 0 0.102346 0.043056 0 1.000773 0
64
+ H H16 1 0.61088347 0.74971401 0.93874264 1 0 0.384238 0 0.869466 0 0 0.355783 0 0.948527 0 0 0.366142 0 0.9357 0 0 0.320515 0.348357 0 0.957721 0
65
+ H H17 1 0.38912061 0.25028517 0.43874247 1 0 0.384256 0 0.869442 0 0 0.355796 0 0.948509 0 0 0.366158 0 0.935679 0 0 0.320518 0.348364 0 0.957718 0
66
+ H H18 1 0.73142653 0.34354954 0.82474667 1 0 0.077236 0 0.931261 0 0 0.088808 0 0.993653 0 0 0.090121 0 0.992366 0 0 0.111748 0.087727 0 0.994798 0
67
+ H H19 1 0.26857452 0.65645142 0.32475135 1 0 0.077263 0 0.931257 0 0 0.08882 0 0.99365 0 0 0.090132 0 0.992362 0 0 0.111749 0.08774 0 0.994796 0
68
+ H H20 1 0.45301829 0.34942289 0.82340250 1 0 0.066125 0 0.922026 0 0 0.076976 0 0.988542 0 0 0.07799 0 0.987576 0 0 0.107736 0.076116 0 0.989484 0
69
+ H H21 1 0.54698644 0.65057935 0.32340235 1 0 0.066086 0 0.922053 0 0 0.076937 0 0.988558 0 0 0.077948 0 0.987592 0 0 0.107705 0.076077 0 0.9895 0
70
+ H H22 1 0.78827560 0.52318872 0.71666208 1 0 0.382928 0 0.886338 0 0 0.35505 0 0.962821 0 0 0.365815 0 0.949802 0 0 0.315232 0.347228 0 0.972382 0
71
+ H H23 1 0.21172289 0.47681533 0.21666517 1 0 0.382889 0 0.886429 0 0 0.355019 0 0.962891 0 0 0.365781 0 0.949878 0 0 0.315228 0.347198 0 0.972451 0
72
+ H H24 1 0.08713528 0.21328413 0.93554448 1 0 0.372274 0 0.937426 0 0 0.339926 0 1.020033 0 0 0.351274 0 1.00486 0 0 0.292975 0.331994 0 1.028945 0
73
+ H H25 1 0.91286879 0.78671885 0.43554854 1 0 0.37216 0 0.937609 0 0 0.339819 0 1.020178 0 0 0.351167 0 1.005002 0 0 0.292942 0.331886 0 1.029082 0
74
+ H H26 1 0.76441622 0.22039695 0.01650489 1 0 0.065473 0 0.957305 0 0 0.070809 0 1.029042 0 0 0.072099 0 1.028533 0 0 0.114815 0.069772 0 1.029616 0
75
+ H H27 1 0.23557977 0.77960448 0.51650628 1 0 0.065442 0 0.957362 0 0 0.070791 0 1.029081 0 0 0.072081 0 1.02857 0 0 0.114815 0.069752 0 1.029655 0
76
+ H H28 1 0.84263764 0.97791702 0.08478617 1 0 0.070852 0 0.913559 0 0 0.072719 0 0.985275 0 0 0.075209 0 0.982348 0 0 0.113166 0.070807 0 0.98757 0
77
+ H H29 1 0.15735846 0.02208614 0.58478918 1 0 0.070871 0 0.913583 0 0 0.072698 0 0.985286 0 0 0.075212 0 0.982339 0 0 0.113156 0.070786 0 0.98758 0
78
+ H H30 1 0.89798147 0.24649718 0.15050725 1 0 0.371889 0 0.912178 0 0 0.343971 0 0.985777 0 0 0.354336 0 0.974831 0 0 0.310317 0.336674 0 0.993481 0
79
+ H H31 1 0.10201901 0.75350260 0.65050877 1 0 0.371915 0 0.912145 0 0 0.343992 0 0.985756 0 0 0.354365 0 0.974797 0 0 0.310313 0.336698 0 0.99345 0
80
+ H H32 1 0.44407668 0.78080400 0.09550962 1 0 0.056721 0 0.928734 0 0 0.067092 0 0.999343 0 0 0.06712 0 0.999196 0 0 0.102435 0.066933 0 0.999653 0
81
+ H H33 1 0.55592251 0.21919923 0.59551123 1 0 0.056762 0 0.928686 0 0 0.067114 0 0.999305 0 0 0.067138 0 0.999157 0 0 0.102465 0.066956 0 0.999612 0
82
+ H H34 1 0.61204651 0.79913876 0.18726282 1 0 0.068303 0 0.92039 0 0 0.080149 0 0.985814 0 0 0.08148 0 0.984085 0 0 0.105027 0.079077 0 0.987267 0
83
+ H H35 1 0.38795166 0.20085999 0.68726527 1 0 0.068315 0 0.920456 0 0 0.080153 0 0.985879 0 0 0.081481 0 0.98415 0 0 0.105051 0.079081 0 0.987334 0
84
+ H H36 1 0.22257740 0.85576566 0.18201013 1 0 0.385583 0 0.903097 0 0 0.359511 0 0.977812 0 0 0.36919 0 0.966664 0 0 0.307041 0.352659 0 0.985694 0
85
+ H H37 1 0.77741817 0.14423432 0.68201127 1 0 0.385613 0 0.903097 0 0 0.359544 0 0.977804 0 0 0.369222 0 0.966656 0 0 0.307076 0.352694 0 0.98568 0
86
+ C C38 1 0.97675820 0.64712407 0.07331498 1 0 0.514283 0 3.908304 0 0 0.457589 0 4.220275 0 0 0.489831 0 4.217084 0 0 0.200518 0.435843 0 4.221938 0
87
+ C C39 1 0.02324170 0.35287265 0.57331321 1 0 0.514214 0 3.908483 0 0 0.457513 0 4.220432 0 0 0.489755 0 4.217243 0 0 0.200484 0.435769 0 4.22209 0
88
+ C C40 1 0.04230185 0.50458426 0.04736305 1 0 -0.053316 0 3.892269 0 0 -0.072436 0 4.186754 0 0 -0.081286 0 4.203217 0 0 0.013555 -0.067028 0 4.175818 0
89
+ C C41 1 0.95769666 0.49540845 0.54736598 1 0 -0.053305 0 3.892272 0 0 -0.072317 0 4.186761 0 0 -0.081155 0 4.203215 0 0 0.013642 -0.066907 0 4.175818 0
90
+ C C42 1 0.02011353 0.48780792 0.96028681 1 0 0.261229 0 3.890469 0 0 0.22322 0 4.189856 0 0 0.244183 0 4.198961 0 0 0.088522 0.209214 0 4.183439 0
91
+ C C43 1 0.97988930 0.51220033 0.46028386 1 0 0.26145 0 3.890267 0 0 0.223338 0 4.189771 0 0 0.244304 0 4.198867 0 0 0.088659 0.209331 0 4.183351 0
92
+ C C44 1 0.91095217 0.61701352 0.93097425 1 0 0.030676 0 3.587223 0 0 0.002981 0 3.840264 0 0 0.004863 0 3.848677 0 0 0.001011 0.001668 0 3.834574 0
93
+ C C45 1 0.08905035 0.38298943 0.43097542 1 0 0.030678 0 3.586935 0 0 0.002963 0 3.840079 0 0 0.004846 0 3.848491 0 0 0.000966 0.001643 0 3.834387 0
94
+ C C46 1 0.66639727 0.53341277 0.90644272 1 0 0.187286 0 3.605269 0 0 0.158095 0 3.865469 0 0 0.163956 0 3.875105 0 0 0.000126 0.15399 0 3.859099 0
95
+ C C47 1 0.33360910 0.46658748 0.40644373 1 0 0.187282 0 3.605213 0 0 0.158175 0 3.865299 0 0 0.164037 0 3.874932 0 0 0.000127 0.154079 0 3.858914 0
96
+ C C48 1 0.62853771 0.42845262 0.82535206 1 0 0.084479 0 3.61158 0 0 0.022222 0 3.885618 0 0 0.028147 0 3.891212 0 0 -0.070019 0.018167 0 3.881988 0
97
+ C C49 1 0.37146648 0.57154835 0.32535261 1 0 0.084487 0 3.611552 0 0 0.02225 0 3.885501 0 0 0.028188 0 3.891071 0 0 -0.069965 0.018183 0 3.881887 0
98
+ C C50 1 0.40018844 0.98855868 0.92110197 1 0 0.52551 0 3.897212 0 0 0.473701 0 4.200127 0 0 0.506805 0 4.196293 0 0 0.208169 0.451334 0 4.202231 0
99
+ C C51 1 0.59981208 0.01143910 0.42110035 1 0 0.525559 0 3.897205 0 0 0.473815 0 4.200087 0 0 0.506925 0 4.196249 0 0 0.208211 0.451417 0 4.202199 0
100
+ C C52 1 0.28795143 0.08279386 0.96930572 1 0 -0.042291 0 3.902903 0 0 -0.056495 0 4.193676 0 0 -0.065743 0 4.21049 0 0 0.018209 -0.05085 0 4.18257 0
101
+ C C53 1 0.71204929 0.91720934 0.46930592 1 0 -0.042316 0 3.902963 0 0 -0.056508 0 4.193736 0 0 -0.065754 0 4.210544 0 0 0.018207 -0.05087 0 4.182635 0
102
+ C C54 1 0.41601661 0.15309302 0.03910224 1 0 0.249061 0 3.881927 0 0 0.214408 0 4.179207 0 0 0.234584 0 4.189438 0 0 0.084313 0.200766 0 4.17213 0
103
+ C C55 1 0.58397821 0.84690600 0.53910202 1 0 0.249066 0 3.881929 0 0 0.214403 0 4.179241 0 0 0.234581 0 4.189468 0 0 0.084314 0.200756 0 4.172169 0
104
+ C C56 1 0.62752984 0.10453534 0.03270743 1 0 0.051364 0 3.615553 0 0 0.020912 0 3.875035 0 0 0.023425 0 3.884682 0 0 0.001993 0.019187 0 3.868657 0
105
+ C C57 1 0.37246554 0.89546491 0.53270762 1 0 0.051404 0 3.615655 0 0 0.020945 0 3.875181 0 0 0.023464 0 3.884836 0 0 0.001962 0.0192 0 3.868783 0
106
+ C C58 1 0.70501173 0.02049689 0.10783664 1 0 0.170478 0 3.594586 0 0 0.138132 0 3.857679 0 0 0.144399 0 3.864806 0 0 -0.002248 0.133797 0 3.852965 0
107
+ C C59 1 0.29498375 0.97950131 0.60783775 1 0 0.1704 0 3.594828 0 0 0.138168 0 3.857752 0 0 0.144413 0 3.864874 0 0 -0.00224 0.133827 0 3.853044 0
108
+ C C60 1 0.52970204 0.86845602 0.14614467 1 0 0.097101 0 3.621074 0 0 0.032641 0 3.9 0 0 0.039868 0 3.904614 0 0 -0.072612 0.027694 0 3.896895 0
109
+ C C61 1 0.47029374 0.13154372 0.64614558 1 0 0.097051 0 3.621215 0 0 0.032601 0 3.900107 0 0 0.039834 0 3.904719 0 0 -0.072666 0.027652 0 3.897006 0
110
+ O O62 1 0.19367771 0.54025864 0.76058262 1 0 -0.884268 0 1.8189 0 0 -0.829746 0 2.006528 0 0 -0.850444 0 1.975813 0 0 -0.632513 -0.814749 0 2.027978 0
111
+ O O63 1 0.80632107 0.45974315 0.26058548 1 0 -0.884207 0 1.818903 0 0 -0.829705 0 2.006566 0 0 -0.850403 0 1.97585 0 0 -0.632487 -0.814709 0 2.028018 0
112
+ O O64 1 0.91289080 0.94004980 0.78635366 1 0 -0.869829 0 1.813607 0 0 -0.817606 0 1.99489 0 0 -0.836013 0 1.960901 0 0 -0.621945 -0.804296 0 2.018843 0
113
+ O O65 1 0.08711096 0.05995600 0.28635413 1 0 -0.86982 0 1.813706 0 0 -0.81759 0 1.994952 0 0 -0.835998 0 1.96096 0 0 -0.621925 -0.80428 0 2.018905 0
114
+ O O66 1 0.97666475 0.71026542 0.14531406 1 0 -0.56892 0 2.046913 0 0 -0.511086 0 2.265886 0 0 -0.531483 0 2.253885 0 0 -0.2932 -0.496978 0 2.273867 0
115
+ O O67 1 0.02332952 0.28972666 0.64531468 1 0 -0.568968 0 2.046821 0 0 -0.511122 0 2.265792 0 0 -0.531518 0 2.253792 0 0 -0.293236 -0.497016 0 2.273772 0
116
+ O O68 1 0.10535678 0.40625306 0.10571731 1 0 -0.521354 0 2.30202 0 0 -0.449285 0 2.524093 0 0 -0.468128 0 2.515899 0 0 -0.342781 -0.435706 0 2.529545 0
117
+ O O69 1 0.89463878 0.59373748 0.60571738 1 0 -0.521427 0 2.302134 0 0 -0.449468 0 2.524259 0 0 -0.468341 0 2.516093 0 0 -0.342852 -0.435896 0 2.529702 0
118
+ O O70 1 0.06877394 0.38407224 0.90901421 1 0 -0.543351 0 2.093436 0 0 -0.47956 0 2.315542 0 0 -0.502765 0 2.307631 0 0 -0.304893 -0.463489 0 2.320341 0
119
+ O O71 1 0.93123608 0.61592932 0.40901724 1 0 -0.543421 0 2.093721 0 0 -0.479576 0 2.315837 0 0 -0.502783 0 2.307929 0 0 -0.304936 -0.46351 0 2.32063 0
120
+ O O72 1 0.90673604 0.71986071 0.00553178 1 0 -0.313979 0 2.245368 0 0 -0.251621 0 2.485965 0 0 -0.270614 0 2.485525 0 0 -0.164014 -0.238445 0 2.485929 0
121
+ O O73 1 0.09326738 0.28013939 0.50553228 1 0 -0.313981 0 2.245442 0 0 -0.251631 0 2.486053 0 0 -0.270626 0 2.485617 0 0 -0.164033 -0.238453 0 2.486015 0
122
+ O O74 1 0.56077875 0.66188964 0.89495576 1 0 -0.596724 0 2.113799 0 0 -0.544235 0 2.353794 0 0 -0.561548 0 2.34199 0 0 -0.412845 -0.531645 0 2.361789 0
123
+ O O75 1 0.43922559 0.33810925 0.39495572 1 0 -0.596711 0 2.113799 0 0 -0.544239 0 2.353776 0 0 -0.561555 0 2.341968 0 0 -0.412812 -0.531651 0 2.361774 0
124
+ O O76 1 0.67206076 0.53912690 0.75342515 1 0 -0.604266 0 2.157622 0 0 -0.542824 0 2.403205 0 0 -0.561144 0 2.390374 0 0 -0.4371 -0.529571 0 2.412119 0
125
+ O O77 1 0.32793861 0.46087230 0.25342616 1 0 -0.604236 0 2.157679 0 0 -0.542831 0 2.403256 0 0 -0.561156 0 2.390431 0 0 -0.437118 -0.529577 0 2.412175 0
126
+ O O78 1 0.34762270 0.91019640 0.85348601 1 0 -0.589093 0 2.053958 0 0 -0.53416 0 2.293815 0 0 -0.557745 0 2.285044 0 0 -0.325737 -0.517555 0 2.299377 0
127
+ O O79 1 0.65237296 0.08979963 0.35348449 1 0 -0.589116 0 2.054045 0 0 -0.534187 0 2.293882 0 0 -0.557774 0 2.285109 0 0 -0.325761 -0.517586 0 2.299457 0
128
+ O O80 1 0.08509930 0.08962232 0.94490125 1 0 -0.499516 0 2.238403 0 0 -0.447387 0 2.473603 0 0 -0.462098 0 2.462282 0 0 -0.363621 -0.436724 0 2.480041 0
129
+ O O81 1 0.91489998 0.91038071 0.44490241 1 0 -0.499399 0 2.238629 0 0 -0.447279 0 2.473851 0 0 -0.461992 0 2.462524 0 0 -0.363608 -0.43661 0 2.480282 0
130
+ O O82 1 0.38776112 0.25462053 0.09773159 1 0 -0.603068 0 2.051543 0 0 -0.545341 0 2.294372 0 0 -0.569854 0 2.286828 0 0 -0.34601 -0.527857 0 2.298982 0
131
+ O O83 1 0.61223545 0.74538017 0.59773112 1 0 -0.60308 0 2.05155 0 0 -0.545358 0 2.294393 0 0 -0.569868 0 2.286841 0 0 -0.346022 -0.527882 0 2.298999 0
132
+ O O84 1 0.59590413 0.99184588 0.96027116 1 0 -0.330721 0 2.256276 0 0 -0.263857 0 2.491674 0 0 -0.282826 0 2.490211 0 0 -0.160967 -0.25083 0 2.492415 0
133
+ O O85 1 0.40409458 0.00815215 0.46027297 1 0 -0.330696 0 2.256225 0 0 -0.263968 0 2.491705 0 0 -0.282955 0 2.490256 0 0 -0.160945 -0.250867 0 2.492404 0
134
+ O O86 1 0.78023325 0.14532085 0.17394274 1 0 -0.598115 0 2.125854 0 0 -0.530292 0 2.349076 0 0 -0.55045 0 2.338639 0 0 -0.400039 -0.515781 0 2.35603 0
135
+ O O87 1 0.21976343 0.85467780 0.67394495 1 0 -0.598122 0 2.126011 0 0 -0.530227 0 2.349087 0 0 -0.550384 0 2.338648 0 0 -0.400007 -0.515718 0 2.356039 0
136
+ O O88 1 0.37685727 0.92700752 0.19411133 1 0 -0.609325 0 2.151289 0 0 -0.547699 0 2.390323 0 0 -0.567799 0 2.381238 0 0 -0.434776 -0.533141 0 2.396205 0
137
+ O O89 1 0.62314032 0.07299382 0.69411190 1 0 -0.609354 0 2.151374 0 0 -0.547739 0 2.390411 0 0 -0.567847 0 2.381327 0 0 -0.434832 -0.533181 0 2.396289 0
qmof_database/relaxed_structures/qmof-185aa17.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HoH7(C3O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.02571051
5
+ _cell_length_b 9.51620523
6
+ _cell_length_c 12.26417253
7
+ _cell_angle_alpha 91.33450883
8
+ _cell_angle_beta 90.00006238
9
+ _cell_angle_gamma 90.00005837
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HoH7(C3O4)2
12
+ _chemical_formula_sum 'Ho4 H28 C24 O32'
13
+ _cell_volume 936.41363608
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
+ Ho Ho0 1 0.94405175 0.69212492 0.41715911 1 0 2.277509 0 1.610141 0 0 2.127844 0 2.086812 0 0 2.25612 0 1.893416 0 0 1.526817 2.093639 0 2.116304 0
49
+ Ho Ho1 1 0.44405095 0.80787552 0.08284071 1 0 2.277537 0 1.610156 0 0 2.127882 0 2.086803 0 0 2.256149 0 1.893427 0 0 1.526819 2.093671 0 2.116323 0
50
+ Ho Ho2 1 0.05595085 0.30787593 0.58284167 1 0 2.277511 0 1.610198 0 0 2.127808 0 2.086914 0 0 2.256117 0 1.89347 0 0 1.526811 2.093631 0 2.116387 0
51
+ Ho Ho3 1 0.55594916 0.19212533 0.91715925 1 0 2.277506 0 1.610153 0 0 2.127864 0 2.08679 0 0 2.256122 0 1.893427 0 0 1.52681 2.093643 0 2.116321 0
52
+ H H4 1 0.69239265 0.33025367 0.20618509 1 0 0.128712 0 0.940638 0 0 0.13545 0 1.002726 0 0 0.139808 0 1.000058 0 0 0.114356 0.13236 0 1.004377 0
53
+ H H5 1 0.19239203 0.16974798 0.29381587 1 0 0.128771 0 0.940638 0 0 0.135482 0 1.002747 0 0 0.139841 0 1.000079 0 0 0.11437 0.132392 0 1.004396 0
54
+ H H6 1 0.30760871 0.66974718 0.79381569 1 0 0.128744 0 0.940571 0 0 0.135476 0 1.002661 0 0 0.13984 0 0.999988 0 0 0.114365 0.132388 0 1.004308 0
55
+ H H7 1 0.80760808 0.83025287 0.70618410 1 0 0.128738 0 0.940665 0 0 0.135494 0 1.00272 0 0 0.139853 0 1.000052 0 0 0.114379 0.132406 0 1.004369 0
56
+ H H8 1 0.82903096 0.06816684 0.32105906 1 0 0.135233 0 0.944078 0 0 0.139763 0 1.00995 0 0 0.144636 0 1.006694 0 0 0.116121 0.136548 0 1.011828 0
57
+ H H9 1 0.32903046 0.43183388 0.17894035 1 0 0.135209 0 0.944098 0 0 0.139766 0 1.009936 0 0 0.14464 0 1.006678 0 0 0.11614 0.136554 0 1.011813 0
58
+ H H10 1 0.17096915 0.93183401 0.67894090 1 0 0.135227 0 0.94411 0 0 0.139765 0 1.009971 0 0 0.144638 0 1.006714 0 0 0.116121 0.136555 0 1.011848 0
59
+ H H11 1 0.67096965 0.56816592 0.82105878 1 0 0.13523 0 0.944097 0 0 0.139786 0 1.009926 0 0 0.144659 0 1.006668 0 0 0.116133 0.136575 0 1.011798 0
60
+ H H12 1 0.39160737 0.86488287 0.49872297 1 0 0.138065 0 0.942644 0 0 0.143884 0 1.004612 0 0 0.148322 0 1.001985 0 0 0.120075 0.140896 0 1.00594 0
61
+ H H13 1 0.89160742 0.63511437 0.00127676 1 0 0.138074 0 0.94262 0 0 0.143905 0 1.004562 0 0 0.14834 0 1.001948 0 0 0.120104 0.140925 0 1.005899 0
62
+ H H14 1 0.60838900 0.13511377 0.50127854 1 0 0.138086 0 0.94263 0 0 0.143897 0 1.004591 0 0 0.148339 0 1.001955 0 0 0.120102 0.14091 0 1.005925 0
63
+ H H15 1 0.10839269 0.36488649 0.99872239 1 0 0.138068 0 0.942635 0 0 0.143882 0 1.0046 0 0 0.148319 0 1.001975 0 0 0.120084 0.140896 0 1.005928 0
64
+ H H16 1 0.80831788 0.81793826 0.21882149 1 0 0.434694 0 0.872105 0 0 0.404137 0 0.934884 0 0 0.41504 0 0.919511 0 0 0.304536 0.396453 0 0.94598 0
65
+ H H17 1 0.30831726 0.68206101 0.28117822 1 0 0.434707 0 0.872104 0 0 0.404152 0 0.93488 0 0 0.415055 0 0.91951 0 0 0.30455 0.396469 0 0.945975 0
66
+ H H18 1 0.19168347 0.18206155 0.78117764 1 0 0.434718 0 0.872077 0 0 0.404162 0 0.934856 0 0 0.415066 0 0.919483 0 0 0.304552 0.396478 0 0.945955 0
67
+ H H19 1 0.69168285 0.31793879 0.71882173 1 0 0.434718 0 0.872104 0 0 0.404159 0 0.934884 0 0 0.415063 0 0.919511 0 0 0.304546 0.396479 0 0.945975 0
68
+ H H20 1 0.20905517 0.87380774 0.32171133 1 0 0.438658 0 0.852008 0 0 0.411584 0 0.909724 0 0 0.422372 0 0.893996 0 0 0.306023 0.404059 0 0.920888 0
69
+ H H21 1 0.70905550 0.62619249 0.17828833 1 0 0.438619 0 0.852027 0 0 0.411543 0 0.909776 0 0 0.422329 0 0.894051 0 0 0.306007 0.40402 0 0.920936 0
70
+ H H22 1 0.79094369 0.12619312 0.67828864 1 0 0.438634 0 0.851986 0 0 0.411559 0 0.909746 0 0 0.422345 0 0.894022 0 0 0.306024 0.404036 0 0.920906 0
71
+ H H23 1 0.29094461 0.37380731 0.82171162 1 0 0.438642 0 0.85201 0 0 0.411573 0 0.909736 0 0 0.42236 0 0.894008 0 0 0.306012 0.404051 0 0.920896 0
72
+ H H24 1 0.98258650 0.75073350 0.18167005 1 0 0.442324 0 0.854045 0 0 0.414273 0 0.911495 0 0 0.425489 0 0.895457 0 0 0.303159 0.406631 0 0.922485 0
73
+ H H25 1 0.48258602 0.74926697 0.31832817 1 0 0.442351 0 0.854014 0 0 0.414297 0 0.911472 0 0 0.425513 0 0.895434 0 0 0.303177 0.406657 0 0.922457 0
74
+ H H26 1 0.01741486 0.24926735 0.81832828 1 0 0.442335 0 0.85404 0 0 0.414284 0 0.911492 0 0 0.425499 0 0.895455 0 0 0.303168 0.406647 0 0.922473 0
75
+ H H27 1 0.51741409 0.25073283 0.68167096 1 0 0.442316 0 0.854062 0 0 0.414257 0 0.911525 0 0 0.425473 0 0.895487 0 0 0.303163 0.406616 0 0.922516 0
76
+ H H28 1 0.14179397 0.96269958 0.42271141 1 0 0.442026 0 0.85296 0 0 0.413334 0 0.912532 0 0 0.42472 0 0.896016 0 0 0.301087 0.405493 0 0.924042 0
77
+ H H29 1 0.64179403 0.53729954 0.07728899 1 0 0.442098 0 0.852877 0 0 0.413419 0 0.912436 0 0 0.424804 0 0.895921 0 0 0.301119 0.4056 0 0.923923 0
78
+ H H30 1 0.85820614 0.03729917 0.57728851 1 0 0.442088 0 0.852891 0 0 0.413407 0 0.912453 0 0 0.424794 0 0.895935 0 0 0.301115 0.40559 0 0.923936 0
79
+ H H31 1 0.35820608 0.46270132 0.92271179 1 0 0.442085 0 0.852874 0 0 0.413408 0 0.91243 0 0 0.424793 0 0.895914 0 0 0.301122 0.405592 0 0.923913 0
80
+ C C32 1 0.81708829 0.35017732 0.36600669 1 0 0.758743 0 3.851316 0 0 0.721394 0 4.130455 0 0 0.757862 0 4.121201 0 0 0.232395 0.697138 0 4.138648 0
81
+ C C33 1 0.31708614 0.14982338 0.13399434 1 0 0.75865 0 3.851275 0 0 0.721272 0 4.130477 0 0 0.75775 0 4.12121 0 0 0.232323 0.697037 0 4.138636 0
82
+ C C34 1 0.18291182 0.64982248 0.63399326 1 0 0.758791 0 3.851165 0 0 0.721434 0 4.130316 0 0 0.757909 0 4.121051 0 0 0.232401 0.697187 0 4.138499 0
83
+ C C35 1 0.68291272 0.85017852 0.86600646 1 0 0.758758 0 3.851178 0 0 0.721387 0 4.130366 0 0 0.757862 0 4.121099 0 0 0.232414 0.697142 0 4.138545 0
84
+ C C36 1 0.75160611 0.26930564 0.26970124 1 0 -0.145776 0 3.592949 0 0 -0.164756 0 3.838756 0 0 -0.169632 0 3.851305 0 0 -0.071544 -0.160709 0 3.828216 0
85
+ C C37 1 0.25160422 0.23069501 0.23030056 1 0 -0.145885 0 3.593048 0 0 -0.164848 0 3.838899 0 0 -0.169728 0 3.851448 0 0 -0.071594 -0.160809 0 3.828361 0
86
+ C C38 1 0.24839400 0.73069627 0.73029793 1 0 -0.145878 0 3.592854 0 0 -0.164834 0 3.838664 0 0 -0.169718 0 3.85121 0 0 -0.071556 -0.16078 0 3.828123 0
87
+ C C39 1 0.74839464 0.76930479 0.76969939 1 0 -0.145849 0 3.59296 0 0 -0.16485 0 3.838798 0 0 -0.169728 0 3.851345 0 0 -0.071587 -0.160803 0 3.828262 0
88
+ C C40 1 0.77041806 0.12959759 0.25745208 1 0 -0.16693 0 3.604825 0 0 -0.185534 0 3.854239 0 0 -0.191384 0 3.865973 0 0 -0.076641 -0.18128 0 3.844363 0
89
+ C C41 1 0.27041760 0.37040202 0.24254890 1 0 -0.166905 0 3.604799 0 0 -0.185465 0 3.854238 0 0 -0.191314 0 3.865973 0 0 -0.076624 -0.181212 0 3.844369 0
90
+ C C42 1 0.22958080 0.87040326 0.74254789 1 0 -0.166945 0 3.604798 0 0 -0.185529 0 3.854251 0 0 -0.191378 0 3.865988 0 0 -0.076641 -0.181285 0 3.844394 0
91
+ C C43 1 0.72958251 0.62959778 0.75745023 1 0 -0.16691 0 3.604801 0 0 -0.18549 0 3.85422 0 0 -0.19134 0 3.865954 0 0 -0.076621 -0.18124 0 3.844355 0
92
+ C C44 1 0.69956190 0.05167193 0.16214772 1 0 0.767191 0 3.827739 0 0 0.72635 0 4.105775 0 0 0.7632 0 4.096502 0 0 0.239974 0.701686 0 4.114541 0
93
+ C C45 1 0.19956294 0.44832973 0.33785324 1 0 0.767281 0 3.827663 0 0 0.72628 0 4.105959 0 0 0.76313 0 4.096687 0 0 0.239917 0.701613 0 4.114732 0
94
+ C C46 1 0.30043447 0.94832892 0.83785306 1 0 0.767272 0 3.827559 0 0 0.726325 0 4.105781 0 0 0.763174 0 4.09651 0 0 0.23991 0.701653 0 4.114563 0
95
+ C C47 1 0.80043842 0.55167113 0.66214672 1 0 0.767239 0 3.827689 0 0 0.726319 0 4.105843 0 0 0.763167 0 4.096574 0 0 0.239947 0.70165 0 4.114627 0
96
+ C C48 1 0.65841611 0.85663890 0.46016107 1 0 0.690696 0 3.892494 0 0 0.641761 0 4.186741 0 0 0.67546 0 4.184738 0 0 0.209072 0.618136 0 4.193066 0
97
+ C C49 1 0.15841256 0.64336234 0.03983857 1 0 0.690515 0 3.892585 0 0 0.641604 0 4.186804 0 0 0.675305 0 4.184802 0 0 0.20903 0.617985 0 4.193124 0
98
+ C C50 1 0.34158400 0.14336091 0.53983806 1 0 0.690603 0 3.892543 0 0 0.641641 0 4.186803 0 0 0.675341 0 4.184806 0 0 0.209066 0.618015 0 4.19315 0
99
+ C C51 1 0.84158631 0.35663852 0.96016221 1 0 0.690603 0 3.892512 0 0 0.641677 0 4.186751 0 0 0.675377 0 4.184744 0 0 0.20905 0.618058 0 4.19307 0
100
+ C C52 1 0.50312152 0.93015087 0.49223225 1 0 -0.148947 0 3.614604 0 0 -0.164643 0 3.863198 0 0 -0.169483 0 3.875571 0 0 -0.069481 -0.160762 0 3.853425 0
101
+ C C53 1 0.00311782 0.56984602 0.00776801 1 0 -0.148882 0 3.614636 0 0 -0.164572 0 3.86321 0 0 -0.169414 0 3.87558 0 0 -0.069501 -0.160714 0 3.853453 0
102
+ C C54 1 0.49688108 0.06984263 0.50776920 1 0 -0.148807 0 3.614565 0 0 -0.16444 0 3.863118 0 0 -0.169277 0 3.875491 0 0 -0.069409 -0.160576 0 3.853357 0
103
+ C C55 1 0.99688228 0.43015378 0.99223112 1 0 -0.148875 0 3.614621 0 0 -0.164543 0 3.863198 0 0 -0.169381 0 3.875568 0 0 -0.069432 -0.160669 0 3.853426 0
104
+ O O56 1 0.83484878 0.48152295 0.35372921 1 0 -0.734161 0 2.033688 0 0 -0.684868 0 2.283092 0 0 -0.72189 0 2.26761 0 0 -0.391893 -0.667625 0 2.29099 0
105
+ O O57 1 0.33484525 0.01847566 0.14627423 1 0 -0.734153 0 2.033663 0 0 -0.684848 0 2.283072 0 0 -0.721872 0 2.267588 0 0 -0.391883 -0.667609 0 2.290959 0
106
+ O O58 1 0.16515382 0.51847579 0.64627153 1 0 -0.734187 0 2.033698 0 0 -0.684884 0 2.283093 0 0 -0.721915 0 2.267606 0 0 -0.391893 -0.667647 0 2.290989 0
107
+ O O59 1 0.66515237 0.98152203 0.85372649 1 0 -0.734167 0 2.033664 0 0 -0.684862 0 2.283061 0 0 -0.721882 0 2.267576 0 0 -0.391905 -0.667621 0 2.290955 0
108
+ O O60 1 0.10755268 0.89303994 0.36519815 1 0 -0.907122 0 1.84509 0 0 -0.864371 0 2.03811 0 0 -0.892023 0 1.998286 0 0 -0.640172 -0.851762 0 2.061335 0
109
+ O O61 1 0.60755042 0.60695915 0.13480141 1 0 -0.907162 0 1.845057 0 0 -0.864436 0 2.038082 0 0 -0.892084 0 1.998258 0 0 -0.640192 -0.85185 0 2.06126 0
110
+ O O62 1 0.89244992 0.10695882 0.63480096 1 0 -0.907172 0 1.845026 0 0 -0.864438 0 2.038068 0 0 -0.892095 0 1.998239 0 0 -0.640203 -0.851865 0 2.061239 0
111
+ O O63 1 0.39244720 0.39303960 0.86519851 1 0 -0.907169 0 1.845053 0 0 -0.864447 0 2.038071 0 0 -0.892095 0 1.998249 0 0 -0.640197 -0.851863 0 2.061245 0
112
+ O O64 1 0.88609165 0.73753869 0.23242289 1 0 -0.924961 0 1.915423 0 0 -0.87202 0 2.113692 0 0 -0.903664 0 2.076386 0 0 -0.640625 -0.856962 0 2.135496 0
113
+ O O65 1 0.38608861 0.76246170 0.26757689 1 0 -0.925035 0 1.915446 0 0 -0.872077 0 2.113678 0 0 -0.903721 0 2.076373 0 0 -0.640658 -0.857034 0 2.135512 0
114
+ O O66 1 0.11391095 0.26246216 0.76757789 1 0 -0.92503 0 1.915447 0 0 -0.872059 0 2.11367 0 0 -0.903709 0 2.076363 0 0 -0.640646 -0.857017 0 2.13549 0
115
+ O O67 1 0.61391026 0.23754021 0.73242228 1 0 -0.924979 0 1.915435 0 0 -0.872048 0 2.113723 0 0 -0.903692 0 2.076426 0 0 -0.640635 -0.856972 0 2.135498 0
116
+ O O68 1 0.85472237 0.28350578 0.45162426 1 0 -0.757477 0 2.035837 0 0 -0.709498 0 2.291955 0 0 -0.746742 0 2.275341 0 0 -0.409531 -0.691811 0 2.30055 0
117
+ O O69 1 0.35472141 0.21649813 0.04837441 1 0 -0.757387 0 2.035843 0 0 -0.709388 0 2.291931 0 0 -0.746625 0 2.275315 0 0 -0.409444 -0.691699 0 2.300514 0
118
+ O O70 1 0.14527898 0.71649403 0.54837487 1 0 -0.757443 0 2.035767 0 0 -0.709471 0 2.291891 0 0 -0.746709 0 2.275272 0 0 -0.409511 -0.691784 0 2.300487 0
119
+ O O71 1 0.64527870 0.78350483 0.95162478 1 0 -0.757464 0 2.035752 0 0 -0.70948 0 2.291868 0 0 -0.746716 0 2.275247 0 0 -0.40952 -0.69179 0 2.300464 0
120
+ O O72 1 0.66480663 0.92083363 0.17609314 1 0 -0.74365 0 2.053556 0 0 -0.679733 0 2.290769 0 0 -0.716817 0 2.276115 0 0 -0.38357 -0.660861 0 2.29846 0
121
+ O O73 1 0.16480720 0.57916551 0.32390564 1 0 -0.743628 0 2.053608 0 0 -0.679675 0 2.29092 0 0 -0.716759 0 2.276264 0 0 -0.383535 -0.660801 0 2.298608 0
122
+ O O74 1 0.33519224 0.07916722 0.82390682 1 0 -0.743616 0 2.053478 0 0 -0.679686 0 2.290762 0 0 -0.716769 0 2.276107 0 0 -0.383535 -0.66081 0 2.298457 0
123
+ O O75 1 0.83519540 0.42083325 0.67609184 1 0 -0.743659 0 2.053545 0 0 -0.679703 0 2.290784 0 0 -0.716792 0 2.27613 0 0 -0.383545 -0.660833 0 2.298474 0
124
+ O O76 1 0.66889792 0.11381385 0.07490444 1 0 -0.759524 0 2.135836 0 0 -0.710034 0 2.394073 0 0 -0.7497 0 2.381988 0 0 -0.391313 -0.692076 0 2.401427 0
125
+ O O77 1 0.16889778 0.38618673 0.42509485 1 0 -0.759564 0 2.135774 0 0 -0.710005 0 2.394091 0 0 -0.749681 0 2.382006 0 0 -0.391306 -0.692055 0 2.401447 0
126
+ O O78 1 0.33110095 0.88618490 0.92509385 1 0 -0.75956 0 2.135752 0 0 -0.710027 0 2.39404 0 0 -0.749693 0 2.381954 0 0 -0.391283 -0.69206 0 2.40139 0
127
+ O O79 1 0.83110358 0.61381518 0.57490595 1 0 -0.759539 0 2.13582 0 0 -0.710027 0 2.39411 0 0 -0.749694 0 2.382025 0 0 -0.391322 -0.692072 0 2.401472 0
128
+ O O80 1 0.64564953 0.74334677 0.40237467 1 0 -0.669308 0 1.982856 0 0 -0.609261 0 2.20287 0 0 -0.641848 0 2.191539 0 0 -0.348051 -0.592072 0 2.209753 0
129
+ O O81 1 0.14564869 0.75665550 0.09762417 1 0 -0.669209 0 1.982865 0 0 -0.609167 0 2.202861 0 0 -0.641749 0 2.191532 0 0 -0.348009 -0.59198 0 2.209749 0
130
+ O O82 1 0.35434560 0.25665303 0.59762446 1 0 -0.669252 0 1.982944 0 0 -0.609188 0 2.202964 0 0 -0.641778 0 2.191636 0 0 -0.348006 -0.592002 0 2.209859 0
131
+ O O83 1 0.85435391 0.24334535 0.90237743 1 0 -0.669234 0 1.982839 0 0 -0.609204 0 2.202853 0 0 -0.641787 0 2.191522 0 0 -0.34802 -0.592016 0 2.209736 0
132
+ O O84 1 0.80274980 0.90285440 0.48751974 1 0 -0.696082 0 1.992214 0 0 -0.635163 0 2.225581 0 0 -0.669956 0 2.214129 0 0 -0.350864 -0.617222 0 2.232829 0
133
+ O O85 1 0.30274864 0.59714486 0.01248077 1 0 -0.695992 0 1.992222 0 0 -0.635102 0 2.225597 0 0 -0.669896 0 2.21415 0 0 -0.350842 -0.617164 0 2.232858 0
134
+ O O86 1 0.19724782 0.09714329 0.51248261 1 0 -0.69605 0 1.992223 0 0 -0.635129 0 2.225618 0 0 -0.669929 0 2.214171 0 0 -0.350879 -0.617174 0 2.232859 0
135
+ O O87 1 0.69725023 0.40285389 0.98751997 1 0 -0.69605 0 1.992221 0 0 -0.635143 0 2.225589 0 0 -0.669935 0 2.21414 0 0 -0.350852 -0.617205 0 2.232849 0
qmof_database/relaxed_structures/qmof-1cbbca6.cif ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H18C33(NO7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.04500684
5
+ _cell_length_b 18.29157653
6
+ _cell_length_c 18.27165505
7
+ _cell_angle_alpha 89.99035292
8
+ _cell_angle_beta 119.65807424
9
+ _cell_angle_gamma 119.76498209
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H18C33(NO7)2
12
+ _chemical_formula_sum 'Zn8 H36 C66 N4 O28'
13
+ _cell_volume 4301.79521533
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 0.58464506 0.38188220 0.79114371 1 1.313955 0 0.669215 0.962868 0 2.360631 0
35
+ Zn Zn1 1 0.41535367 0.61811611 0.20885506 1 1.313923 0 0.669202 0.962887 0 2.360641 0
36
+ Zn Zn2 1 0.58759040 0.20586116 0.79210504 1 1.300357 0 0.663899 0.949385 0 2.407965 0
37
+ Zn Zn3 1 0.41240878 0.79413782 0.20789285 1 1.300449 0 0.663896 0.949384 0 2.407925 0
38
+ Zn Zn4 1 0.41362985 0.20572339 0.61849256 1 1.299647 0 0.667589 0.957653 0 2.380016 0
39
+ Zn Zn5 1 0.58636803 0.79427558 0.38150688 1 1.299721 0 0.667596 0.957689 0 2.379968 0
40
+ Zn Zn6 1 0.41416295 0.20582195 0.79667114 1 1.299785 0 0.663143 0.953875 0 2.38694 0
41
+ Zn Zn7 1 0.58583685 0.79417701 0.20332925 1 1.299756 0 0.663164 0.953912 0 2.386919 0
42
+ H H8 1 0.32792455 0.47239224 0.92450462 1 0.045024 0 0.100207 0.085581 0 0.991099 0
43
+ H H9 1 0.32610423 0.92266275 0.46955693 1 0.09886 0 0.102406 0.096639 0 0.991337 0
44
+ H H10 1 0.62571536 0.02686877 0.65661396 1 0.062018 0 0.099159 0.08728 0 0.992653 0
45
+ H H11 1 0.37428807 0.97313087 0.34338876 1 0.061981 0 0.099171 0.087298 0 0.992615 0
46
+ H H12 1 0.45297028 0.85674201 0.52586072 1 0.089398 0 0.101154 0.086911 0 0.989765 0
47
+ H H13 1 0.54703206 0.14325695 0.47414202 1 0.089433 0 0.101127 0.086865 0 0.989809 0
48
+ H H14 1 0.93601077 0.34351690 0.98600421 1 0.096119 0 0.117862 0.118868 0 0.964241 0
49
+ H H15 1 0.06398958 0.65648476 0.01399097 1 0.095974 0 0.117877 0.118896 0 0.964167 0
50
+ H H16 1 0.06843190 0.45563956 0.93553134 1 0.094903 0 0.11792 0.116651 0 0.963653 0
51
+ H H17 1 0.93156737 0.54436143 0.06446331 1 0.094694 0 0.117909 0.116607 0 0.963651 0
52
+ H H18 1 0.37202681 0.34395392 0.97297252 1 0.078163 0 0.100793 0.090336 0 0.989866 0
53
+ H H19 1 0.67207681 0.52760808 0.07549325 1 0.044977 0 0.100239 0.085642 0 0.991014 0
54
+ H H20 1 0.62797282 0.65604573 0.02702505 1 0.07823 0 0.100781 0.090326 0 0.989856 0
55
+ H H21 1 0.54678898 0.47329945 0.14292783 1 0.074001 0 0.10071 0.086351 0 0.99086 0
56
+ H H22 1 0.45321155 0.52670154 0.85706908 1 0.073943 0 0.100666 0.086292 0 0.990836 0
57
+ H H23 1 0.44568644 0.52392382 0.59186840 1 0.069499 0 0.102522 0.102736 0 0.987746 0
58
+ H H24 1 0.55431189 0.47607581 0.40813126 1 0.06952 0 0.102541 0.102769 0 0.987726 0
59
+ H H25 1 0.61990186 0.65726235 0.59574875 1 0.100568 0 0.102695 0.106487 0 0.987462 0
60
+ H H26 1 0.38009646 0.34273728 0.40425145 1 0.100547 0 0.102709 0.106506 0 0.987479 0
61
+ H H27 1 0.93631760 0.85821532 0.52972138 1 0.130832 0 0.117071 0.1157 0 0.965415 0
62
+ H H28 1 0.06367941 0.14178429 0.47028091 1 0.130866 0 0.117075 0.115651 0 0.96544 0
63
+ H H29 1 0.05584374 0.02883040 0.65582435 1 0.088832 0 0.117535 0.118511 0 0.964413 0
64
+ H H30 1 0.67000033 0.07295324 0.14249656 1 0.087584 0 0.101062 0.087349 0 0.990308 0
65
+ H H31 1 0.94415456 0.97116921 0.34417803 1 0.08864 0 0.11753 0.118531 0 0.9644 0
66
+ H H32 1 0.24483059 0.41047029 0.45800470 1 0.022136 0 0.090305 0.081432 0 0.997911 0
67
+ H H33 1 0.21640496 0.33363515 0.37136393 1 0.040968 0 0.091424 0.083505 0 0.998894 0
68
+ H H34 1 0.15766567 0.39441665 0.34329163 1 0.11593 0 0.102618 0.119203 0 1.011529 0
69
+ H H35 1 0.78359166 0.66636382 0.62863325 1 0.04087 0 0.091423 0.083523 0 0.998922 0
70
+ H H36 1 0.75516602 0.58952868 0.54199357 1 0.022102 0 0.090341 0.081499 0 0.997933 0
71
+ H H37 1 0.84233164 0.60558432 0.65670589 1 0.11599 0 0.102624 0.119212 0 1.011558 0
72
+ H H38 1 0.33000061 0.92704839 0.85750330 1 0.08762 0 0.10105 0.087329 0 0.990266 0
73
+ H H39 1 0.54630400 0.14155438 0.07505736 1 0.046976 0 0.101087 0.086835 0 0.990706 0
74
+ H H40 1 0.45369930 0.85844792 0.92494421 1 0.047145 0 0.101068 0.086801 0 0.990764 0
75
+ H H41 1 0.36931021 0.97032751 0.02817832 1 0.067679 0 0.100944 0.090513 0 0.990854 0
76
+ H H42 1 0.63069353 0.02967546 0.97182401 1 0.067612 0 0.100929 0.090481 0 0.990793 0
77
+ H H43 1 0.67389703 0.07733555 0.53044473 1 0.098445 0 0.1024 0.096654 0 0.99139 0
78
+ C C44 1 0.50499227 0.11120810 0.89178855 1 1.543627 0 0.227018 0.609392 0 4.176927 0
79
+ C C45 1 0.49690776 0.44450665 0.54979664 1 0.035847 0 -0.013107 -0.081056 0 3.673658 0
80
+ C C46 1 0.56728040 0.58746085 0.55393432 1 -0.094304 0 -0.088147 -0.139399 0 3.654839 0
81
+ C C47 1 0.43271577 0.41253746 0.44606373 1 -0.094329 0 -0.088185 -0.139484 0 3.654823 0
82
+ C C48 1 0.03039685 0.01527093 0.58640761 1 0.013557 0 -0.057475 -0.078735 0 3.602372 0
83
+ C C49 1 0.96960420 0.98472802 0.41359558 1 0.014517 0 -0.057507 -0.078798 0 3.60252 0
84
+ C C50 1 0.96540965 0.92187243 0.51733259 1 -0.07182 0 -0.052946 -0.076495 0 3.592391 0
85
+ C C51 1 0.03458948 0.07812652 0.48267020 1 -0.071978 0 -0.052998 -0.076462 0 3.592305 0
86
+ C C52 1 0.89485154 0.94546042 0.44397531 1 0.036298 0 0.009378 -0.037301 0 3.623972 0
87
+ C C53 1 0.10515000 0.05454119 0.55602868 1 0.036926 0 0.009378 -0.037342 0 3.623847 0
88
+ C C54 1 0.95962831 0.04051821 0.51456578 1 0.128881 0 0.025992 0.076661 0 3.705427 0
89
+ C C55 1 0.49501033 0.88879220 0.10821322 1 1.54367 0 0.226992 0.609346 0 4.177112 0
90
+ C C56 1 0.04036876 0.95948340 0.48543601 1 0.129433 0 0.025984 0.076605 0 3.705481 0
91
+ C C57 1 0.52556700 0.07791757 0.04246857 1 -0.014253 0 -0.07006 -0.060523 0 3.623196 0
92
+ C C58 1 0.47443586 0.92208407 0.95753223 1 -0.014371 0 -0.070044 -0.060492 0 3.623179 0
93
+ C C59 1 0.49740188 0.38780820 0.60776602 1 1.522525 0 0.22962 0.628982 0 4.147131 0
94
+ C C60 1 0.50259557 0.61219010 0.39223266 1 1.522501 0 0.229638 0.629047 0 4.147117 0
95
+ C C61 1 0.59470434 0.04133950 0.07846530 1 -0.029137 0 -0.070378 -0.060293 0 3.626676 0
96
+ C C62 1 0.40529831 0.95866280 0.92153704 1 -0.029257 0 -0.070369 -0.060263 0 3.626517 0
97
+ C C63 1 0.49554089 0.94693440 0.05177288 1 0.026176 0 -0.008618 -0.033314 0 3.651726 0
98
+ C C64 1 0.50446239 0.05306789 0.94823032 1 0.026237 0 -0.00862 -0.033238 0 3.651606 0
99
+ C C65 1 0.42716638 0.98387869 0.01525671 1 -0.02519 0 -0.077769 -0.069142 0 3.646138 0
100
+ C C66 1 0.52597736 0.48430900 0.07873152 1 -0.036323 0 -0.070889 -0.060838 0 3.627338 0
101
+ C C67 1 0.57283513 0.01612093 0.98474562 1 -0.025103 0 -0.077785 -0.069131 0 3.646114 0
102
+ C C68 1 0.57009467 0.01451344 0.58676762 1 -0.032767 0 -0.078147 -0.067503 0 3.648639 0
103
+ C C69 1 0.42990836 0.98548752 0.41323545 1 -0.032878 0 -0.078171 -0.067553 0 3.648592 0
104
+ C C70 1 0.59687318 0.04376285 0.51778175 1 -0.004244 0 -0.068715 -0.060208 0 3.605334 0
105
+ C C71 1 0.40313004 0.95623745 0.48222142 1 -0.004592 0 -0.068728 -0.060177 0 3.6053 0
106
+ C C72 1 0.49973453 0.95002209 0.44498273 1 0.02806 0 -0.008043 -0.033061 0 3.656235 0
107
+ C C73 1 0.50026781 0.04997687 0.55502000 1 0.02746 0 -0.008101 -0.033117 0 3.656248 0
108
+ C C74 1 0.47386072 0.92112116 0.51532526 1 -0.071661 0 -0.069077 -0.05992 0 3.621838 0
109
+ C C75 1 0.52614186 0.07887913 0.48467868 1 -0.071608 0 -0.069067 -0.059834 0 3.621813 0
110
+ C C76 1 0.96521456 0.41325601 0.99216109 1 0.003892 0 -0.057438 -0.078279 0 3.604504 0
111
+ C C77 1 0.47402293 0.51569066 0.92126418 1 -0.036126 0 -0.070832 -0.060759 0 3.627208 0
112
+ C C78 1 0.03478661 0.58674498 0.00783559 1 0.003998 0 -0.057459 -0.078336 0 3.604453 0
113
+ C C79 1 0.03308019 0.49012863 0.08248871 1 0.12198 0 0.027505 0.077313 0 3.704059 0
114
+ C C80 1 0.96691951 0.50987302 0.91750780 1 0.12076 0 0.027548 0.07737 0 3.703867 0
115
+ C C81 1 0.10549144 0.55307176 0.05244594 1 0.013711 0 0.009958 -0.03676 0 3.619336 0
116
+ C C82 1 0.89450672 0.44692855 0.94755036 1 0.01363 0 0.009946 -0.036756 0 3.619297 0
117
+ C C83 1 0.77862715 0.38995107 0.88792651 1 1.597078 0 0.228646 0.604001 0 4.194255 0
118
+ C C84 1 0.22137190 0.61005058 0.11207022 1 1.597137 0 0.228524 0.603817 0 4.194281 0
119
+ C C85 1 0.03745012 0.47473463 0.96420312 1 0.018924 0 -0.053413 -0.076822 0 3.591067 0
120
+ C C86 1 0.96255167 0.52526635 0.03579606 1 0.017788 0 -0.05339 -0.076739 0 3.590946 0
121
+ C C87 1 0.22109485 0.11294775 0.61391420 1 1.595719 0 0.226823 0.601676 0 4.197178 0
122
+ C C88 1 0.46981116 0.51411148 0.55051741 1 -0.036058 0 -0.079917 -0.129596 0 3.635163 0
123
+ C C89 1 0.77890524 0.88705454 0.38608742 1 1.595671 0 0.226713 0.601455 0 4.197244 0
124
+ C C90 1 0.49867914 0.10625002 0.61159320 1 1.512102 0 0.228975 0.611426 0 4.166499 0
125
+ C C91 1 0.50132726 0.89375028 0.38841263 1 1.511689 0 0.228892 0.611381 0 4.166728 0
126
+ C C92 1 0.49801256 0.38675067 0.89165090 1 1.539029 0 0.226023 0.60799 0 4.17891 0
127
+ C C93 1 0.50198681 0.61324764 0.10834709 1 1.539058 0 0.226027 0.608045 0 4.17872 0
128
+ C C94 1 0.42866171 0.41350271 0.98533989 1 -0.031185 0 -0.077902 -0.068247 0 3.648611 0
129
+ C C95 1 0.57133774 0.58649761 0.01465595 1 -0.031573 0 -0.077858 -0.0682 0 3.648494 0
130
+ C C96 1 0.40426786 0.48390198 0.95740898 1 -0.002368 0 -0.070427 -0.059992 0 3.625383 0
131
+ C C97 1 0.59573197 0.51609700 0.04258814 1 -0.002348 0 -0.070477 -0.060127 0 3.625224 0
132
+ C C98 1 0.50251595 0.55606072 0.05131482 1 0.023309 0 -0.008457 -0.033897 0 3.650247 0
133
+ C C99 1 0.53018755 0.48588682 0.44948298 1 -0.036036 0 -0.079925 -0.129582 0 3.635117 0
134
+ C C100 1 0.49748414 0.44393961 0.94868133 1 0.023267 0 -0.008536 -0.03394 0 3.650337 0
135
+ C C101 1 0.06678775 0.47967131 0.16809374 1 0.815798 0 0.173773 0.215032 0 4.011393 0
136
+ C C102 1 0.93320513 0.52032968 0.83189777 1 0.81666 0 0.17386 0.215094 0 4.011531 0
137
+ C C103 1 0.22762791 0.39731676 0.39062939 1 0.366373 0 -0.143007 -0.166732 0 3.934627 0
138
+ C C104 1 0.77236961 0.60268355 0.60936713 1 0.366444 0 -0.143012 -0.166782 0 3.934612 0
139
+ C C105 1 0.91564903 0.08135519 0.52805379 1 0.815174 0 0.168933 0.217552 0 4.012391 0
140
+ C C106 1 0.08435492 0.91864909 0.47195193 1 0.814331 0 0.168889 0.217525 0 4.012077 0
141
+ C C107 1 0.40376605 0.48120676 0.44530832 1 0.609369 0 0.093866 0.235002 0 3.730883 0
142
+ C C108 1 0.59623183 0.51879220 0.55469167 1 0.60941 0 0.093857 0.234921 0 3.730987 0
143
+ C C109 1 0.50309076 0.55549232 0.45020366 1 0.035851 0 -0.013084 -0.081085 0 3.673644 0
144
+ N N110 1 0.09160197 0.46978299 0.23765637 1 -1.11537 0 -0.298833 -0.349952 0 2.745794 0
145
+ N N111 1 0.90839252 0.53021664 0.76234195 1 -1.11644 0 -0.298944 -0.350043 0 2.746175 0
146
+ N N112 1 0.87954392 0.11499933 0.53883088 1 -1.096538 0 -0.315558 -0.363372 0 2.693011 0
147
+ N N113 1 0.12045952 0.88500228 0.46117513 1 -1.096383 0 -0.315503 -0.363316 0 2.692829 0
148
+ O O114 1 0.49978964 0.25057700 0.74970754 1 -1.203675 0 -0.570979 -1.032058 0 2.53814 0
149
+ O O115 1 0.55806788 0.69616722 0.43068728 1 -1.169113 0 -0.317291 -0.551672 0 2.322912 0
150
+ O O116 1 0.43800193 0.12946041 0.86720487 1 -1.182757 0 -0.32212 -0.556476 0 2.320438 0
151
+ O O117 1 0.56199985 0.87054056 0.13279485 1 -1.182882 0 -0.322122 -0.556431 0 2.320476 0
152
+ O O118 1 0.55329746 0.42829875 0.69142227 1 -1.160183 0 -0.317488 -0.549158 0 2.316569 0
153
+ O O119 1 0.44669328 0.57169621 0.30857474 1 -1.160263 0 -0.317487 -0.549227 0 2.316556 0
154
+ O O120 1 0.73596970 0.30647701 0.86300038 1 -1.173055 0 -0.3087 -0.534633 0 2.324182 0
155
+ O O121 1 0.26402939 0.69352662 0.13699802 1 -1.173164 0 -0.308629 -0.534516 0 2.324138 0
156
+ O O122 1 0.26433293 0.13884852 0.57260295 1 -1.164417 0 -0.309764 -0.538301 0 2.313927 0
157
+ O O123 1 0.73566314 0.86115443 0.42739669 1 -1.164345 0 -0.309725 -0.538216 0 2.313895 0
158
+ O O124 1 0.56325661 0.13093731 0.69590438 1 -1.160995 0 -0.318081 -0.550544 0 2.331129 0
159
+ O O125 1 0.50021018 0.74942198 0.25029121 1 -1.20371 0 -0.571006 -1.032121 0 2.538147 0
160
+ O O126 1 0.43676097 0.86907300 0.30410095 1 -1.160985 0 -0.318023 -0.550524 0 2.331244 0
161
+ O O127 1 0.43530710 0.30240355 0.86911175 1 -1.18108 0 -0.3186 -0.551721 0 2.324415 0
162
+ O O128 1 0.56469227 0.69759476 0.13088732 1 -1.181044 0 -0.318618 -0.551762 0 2.32445 0
163
+ O O129 1 0.43318629 0.12606051 0.57102208 1 -1.164285 0 -0.318504 -0.549365 0 2.319418 0
164
+ O O130 1 0.56681242 0.87393309 0.42898652 1 -1.164248 0 -0.318476 -0.549345 0 2.319392 0
165
+ O O131 1 0.56142748 0.42752806 0.86971224 1 -1.170206 0 -0.32084 -0.55471 0 2.318748 0
166
+ O O132 1 0.43857253 0.57247026 0.13028607 1 -1.170174 0 -0.320836 -0.554735 0 2.318655 0
167
+ O O133 1 0.30971293 0.46859095 0.38778101 1 -1.080533 0 -0.212076 -0.199834 0 2.53037 0
168
+ O O134 1 0.69028516 0.53140735 0.61221744 1 -1.080507 0 -0.212096 -0.199866 0 2.530258 0
169
+ O O135 1 0.73487588 0.43088342 0.86782976 1 -1.162348 0 -0.308642 -0.53593 0 2.306256 0
170
+ O O136 1 0.26512558 0.56912089 0.13216816 1 -1.162196 0 -0.308628 -0.535898 0 2.306322 0
171
+ O O137 1 0.26433523 0.13008104 0.69753436 1 -1.177064 0 -0.309107 -0.535297 0 2.312605 0
172
+ O O138 1 0.73566481 0.86991925 0.30246724 1 -1.177238 0 -0.309045 -0.535215 0 2.312653 0
173
+ O O139 1 0.57146329 0.13816125 0.87271001 1 -1.177839 0 -0.317185 -0.548454 0 2.326661 0
174
+ O O140 1 0.42853500 0.86183640 0.12728744 1 -1.177802 0 -0.317136 -0.548398 0 2.326704 0
175
+ O O141 1 0.44192913 0.30383042 0.56931064 1 -1.16919 0 -0.31728 -0.551654 0 2.32292 0
qmof_database/relaxed_structures/qmof-1dda4b8.cif ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GaH7C4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.26004103
5
+ _cell_length_b 10.26005948
6
+ _cell_length_c 15.76040465
7
+ _cell_angle_alpha 76.87433005
8
+ _cell_angle_beta 76.87460214
9
+ _cell_angle_gamma 61.58006287
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GaH7C4
12
+ _chemical_formula_sum 'Ga12 H84 C48'
13
+ _cell_volume 1407.22546393
14
+ _cell_formula_units_Z 12
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_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
+ Ga Ga0 1 0.96821498 0.68624541 0.67641254 1 0 0.86638 0 2.554014 0 0 0.748067 0 2.951096 0 0 0.774781 0 2.943825 0 0 0.254463 0.730221 0 2.955369 0
49
+ Ga Ga1 1 0.31375408 0.03178688 0.82358803 1 0 0.866467 0 2.553974 0 0 0.748149 0 2.951077 0 0 0.774863 0 2.943806 0 0 0.254504 0.730304 0 2.955353 0
50
+ Ga Ga2 1 0.03178726 0.31375484 0.32358866 1 0 0.866445 0 2.553955 0 0 0.748125 0 2.951055 0 0 0.774865 0 2.943735 0 0 0.254501 0.73028 0 2.955331 0
51
+ Ga Ga3 1 0.68624468 0.96821225 0.17641256 1 0 0.866476 0 2.553936 0 0 0.748157 0 2.951053 0 0 0.774875 0 2.943769 0 0 0.254499 0.730309 0 2.95533 0
52
+ Ga Ga4 1 0.88027946 0.63268104 0.84982742 1 0 0.853518 0 2.576579 0 0 0.734605 0 2.974504 0 0 0.760825 0 2.967889 0 0 0.250753 0.718624 0 2.976258 0
53
+ Ga Ga5 1 0.36731872 0.11971964 0.65017219 1 0 0.853542 0 2.576522 0 0 0.734623 0 2.974464 0 0 0.760823 0 2.967888 0 0 0.250762 0.718634 0 2.976235 0
54
+ Ga Ga6 1 0.11971979 0.36731922 0.15017230 1 0 0.853484 0 2.576683 0 0 0.734559 0 2.974615 0 0 0.76076 0 2.968039 0 0 0.250755 0.718558 0 2.976408 0
55
+ Ga Ga7 1 0.63268003 0.88028173 0.34982872 1 0 0.85354 0 2.576584 0 0 0.734629 0 2.974506 0 0 0.760836 0 2.967915 0 0 0.250766 0.718632 0 2.97629 0
56
+ Ga Ga8 1 0.71982110 0.23701451 0.85200332 1 0 0.919037 0 2.473297 0 0 0.799852 0 2.858982 0 0 0.829066 0 2.848569 0 0 0.284203 0.780974 0 2.864237 0
57
+ Ga Ga9 1 0.76298543 0.28017851 0.64799466 1 0 0.918988 0 2.473338 0 0 0.799802 0 2.859029 0 0 0.82901 0 2.84863 0 0 0.284206 0.780926 0 2.864285 0
58
+ Ga Ga10 1 0.28017966 0.76298463 0.14799571 1 0 0.919038 0 2.473266 0 0 0.799859 0 2.858936 0 0 0.829074 0 2.848523 0 0 0.284214 0.780983 0 2.864195 0
59
+ Ga Ga11 1 0.23701533 0.71982063 0.35200437 1 0 0.919057 0 2.473258 0 0 0.799878 0 2.858949 0 0 0.82909 0 2.848536 0 0 0.284225 0.781002 0 2.864204 0
60
+ H H12 1 0.62592154 0.80751011 0.71164049 1 0 0.061937 0 0.959189 0 0 0.078807 0 1.020454 0 0 0.080308 0 1.019693 0 0 0.103758 0.077777 0 1.020786 0
61
+ H H13 1 0.19248477 0.37408216 0.78835846 1 0 0.061926 0 0.959235 0 0 0.07881 0 1.020478 0 0 0.0803 0 1.019732 0 0 0.103764 0.07778 0 1.020809 0
62
+ H H14 1 0.37408173 0.19248792 0.28835834 1 0 0.061943 0 0.959226 0 0 0.078825 0 1.020471 0 0 0.080318 0 1.019717 0 0 0.103772 0.077793 0 1.020803 0
63
+ H H15 1 0.80751099 0.62591921 0.21164097 1 0 0.061917 0 0.959238 0 0 0.078791 0 1.020497 0 0 0.080289 0 1.019735 0 0 0.103756 0.077762 0 1.020828 0
64
+ H H16 1 0.46932509 0.25244144 0.76856655 1 0 0.060663 0 0.967663 0 0 0.076283 0 1.030105 0 0 0.077862 0 1.029391 0 0 0.103014 0.075311 0 1.030074 0
65
+ H H17 1 0.74755787 0.53067436 0.73143049 1 0 0.060597 0 0.967741 0 0 0.076233 0 1.030172 0 0 0.077809 0 1.029467 0 0 0.102978 0.075261 0 1.03014 0
66
+ H H18 1 0.53067668 0.74755771 0.23143234 1 0 0.060652 0 0.967643 0 0 0.076263 0 1.030097 0 0 0.077837 0 1.029394 0 0 0.103011 0.075289 0 1.030066 0
67
+ H H19 1 0.25243992 0.46932254 0.26856802 1 0 0.060618 0 0.96771 0 0 0.076253 0 1.03014 0 0 0.077828 0 1.029435 0 0 0.103 0.075281 0 1.030108 0
68
+ H H20 1 0.92346031 0.92631600 0.79350438 1 0 0.063628 0 0.959697 0 0 0.078692 0 1.023829 0 0 0.08027 0 1.023181 0 0 0.103064 0.078186 0 1.022644 0
69
+ H H21 1 0.07368300 0.07653990 0.70649350 1 0 0.063666 0 0.959648 0 0 0.078715 0 1.023805 0 0 0.080294 0 1.023154 0 0 0.103054 0.078207 0 1.022619 0
70
+ H H22 1 0.07654245 0.07368315 0.20649500 1 0 0.063643 0 0.959696 0 0 0.078694 0 1.023842 0 0 0.080272 0 1.023193 0 0 0.103059 0.078186 0 1.022657 0
71
+ H H23 1 0.92631625 0.92345585 0.29350941 1 0 0.063739 0 0.95962 0 0 0.078768 0 1.023793 0 0 0.080346 0 1.023144 0 0 0.103092 0.078261 0 1.022606 0
72
+ H H24 1 0.23456975 0.65245940 0.61214357 1 0 0.148262 0 0.997696 0 0 0.170353 0 1.049243 0 0 0.172644 0 1.050352 0 0 0.084027 0.168341 0 1.049159 0
73
+ H H25 1 0.34753834 0.76543394 0.88785904 1 0 0.148299 0 0.997713 0 0 0.170394 0 1.049245 0 0 0.172683 0 1.050356 0 0 0.084031 0.168383 0 1.049161 0
74
+ H H26 1 0.76543349 0.34753861 0.38785845 1 0 0.148247 0 0.997726 0 0 0.170343 0 1.049264 0 0 0.172633 0 1.050377 0 0 0.084018 0.168332 0 1.049181 0
75
+ H H27 1 0.65246042 0.23456519 0.11214028 1 0 0.148319 0 0.99768 0 0 0.170412 0 1.049203 0 0 0.172702 0 1.050314 0 0 0.084045 0.168402 0 1.049118 0
76
+ H H28 1 0.22265671 0.60544094 0.72832413 1 0 0.140001 0 1.011757 0 0 0.160574 0 1.068487 0 0 0.162407 0 1.069943 0 0 0.081177 0.159167 0 1.067878 0
77
+ H H29 1 0.39455304 0.77734350 0.77167956 1 0 0.139995 0 1.011725 0 0 0.160585 0 1.06844 0 0 0.162416 0 1.069896 0 0 0.081184 0.159178 0 1.06783 0
78
+ H H30 1 0.77734405 0.39455369 0.27167935 1 0 0.140025 0 1.011711 0 0 0.160605 0 1.068428 0 0 0.162435 0 1.069886 0 0 0.081189 0.1592 0 1.067817 0
79
+ H H31 1 0.60544522 0.22265675 0.22831967 1 0 0.140046 0 1.011694 0 0 0.160626 0 1.068412 0 0 0.162457 0 1.069869 0 0 0.0812 0.15922 0 1.067802 0
80
+ H H32 1 0.14491479 0.79568242 0.68064110 1 0 0.135479 0 1.010798 0 0 0.154841 0 1.07227 0 0 0.156677 0 1.073499 0 0 0.079062 0.153443 0 1.071608 0
81
+ H H33 1 0.20431156 0.85508989 0.81936343 1 0 0.135529 0 1.01083 0 0 0.154904 0 1.072264 0 0 0.156741 0 1.073492 0 0 0.079081 0.153505 0 1.071607 0
82
+ H H34 1 0.85508845 0.20431333 0.31936314 1 0 0.135494 0 1.010807 0 0 0.154867 0 1.07225 0 0 0.156703 0 1.07348 0 0 0.079067 0.153469 0 1.071592 0
83
+ H H35 1 0.79568570 0.14491036 0.18063658 1 0 0.135515 0 1.010802 0 0 0.154895 0 1.072232 0 0 0.156731 0 1.073461 0 0 0.079075 0.153497 0 1.071575 0
84
+ H H36 1 0.88806085 0.78299268 0.52286932 1 0 0.141872 0 1.005217 0 0 0.164509 0 1.058838 0 0 0.166159 0 1.061084 0 0 0.083069 0.163093 0 1.057432 0
85
+ H H37 1 0.21700881 0.11194210 0.97713053 1 0 0.141853 0 1.005235 0 0 0.16448 0 1.058867 0 0 0.166132 0 1.061111 0 0 0.083059 0.163062 0 1.057463 0
86
+ H H38 1 0.11194187 0.21700868 0.47713292 1 0 0.141828 0 1.005268 0 0 0.164454 0 1.058905 0 0 0.166109 0 1.061147 0 0 0.083053 0.163034 0 1.057502 0
87
+ H H39 1 0.78298995 0.88805928 0.02286847 1 0 0.141855 0 1.005232 0 0 0.164483 0 1.058864 0 0 0.166137 0 1.061106 0 0 0.083062 0.163065 0 1.057461 0
88
+ H H40 1 0.78536806 0.68575345 0.58629764 1 0 0.13616 0 1.012787 0 0 0.154463 0 1.073422 0 0 0.156216 0 1.075126 0 0 0.079173 0.152803 0 1.072823 0
89
+ H H41 1 0.31424897 0.21463390 0.91370158 1 0 0.136144 0 1.012741 0 0 0.15444 0 1.073395 0 0 0.156194 0 1.075097 0 0 0.079165 0.152781 0 1.072795 0
90
+ H H42 1 0.21463368 0.31424792 0.41370348 1 0 0.136134 0 1.01274 0 0 0.15444 0 1.073378 0 0 0.156192 0 1.075085 0 0 0.079171 0.152781 0 1.072779 0
91
+ H H43 1 0.68575080 0.78536748 0.08629664 1 0 0.136153 0 1.012731 0 0 0.154468 0 1.073353 0 0 0.156221 0 1.075057 0 0 0.079167 0.152806 0 1.072755 0
92
+ H H44 1 0.97540072 0.58350193 0.54108080 1 0 0.138689 0 1.010821 0 0 0.159773 0 1.066302 0 0 0.161911 0 1.067786 0 0 0.080452 0.158077 0 1.065407 0
93
+ H H45 1 0.41650034 0.02460000 0.95891973 1 0 0.138704 0 1.010822 0 0 0.15979 0 1.066298 0 0 0.161929 0 1.067781 0 0 0.080465 0.158094 0 1.065403 0
94
+ H H46 1 0.02460051 0.41650056 0.45891959 1 0 0.138687 0 1.010842 0 0 0.159773 0 1.066314 0 0 0.161911 0 1.0678 0 0 0.080457 0.158079 0 1.065419 0
95
+ H H47 1 0.58349892 0.97540025 0.04108063 1 0 0.138667 0 1.010869 0 0 0.159753 0 1.066342 0 0 0.161891 0 1.067827 0 0 0.080441 0.158057 0 1.065447 0
96
+ H H48 1 0.98574976 0.70056637 0.95671652 1 0 0.141255 0 1.007124 0 0 0.161486 0 1.063947 0 0 0.163766 0 1.06506 0 0 0.079884 0.159572 0 1.063792 0
97
+ H H49 1 0.29943112 0.01424932 0.54328348 1 0 0.141237 0 1.007107 0 0 0.16147 0 1.063934 0 0 0.163752 0 1.065045 0 0 0.079874 0.159557 0 1.063777 0
98
+ H H50 1 0.01424850 0.29943163 0.04328430 1 0 0.141243 0 1.007103 0 0 0.161475 0 1.063925 0 0 0.163757 0 1.065035 0 0 0.079885 0.159561 0 1.063768 0
99
+ H H51 1 0.70056712 0.98575317 0.45671670 1 0 0.141246 0 1.00711 0 0 0.161474 0 1.063942 0 0 0.163754 0 1.065054 0 0 0.079878 0.15956 0 1.063785 0
100
+ H H52 1 0.11300087 0.67030156 0.85737286 1 0 0.142941 0 1.020514 0 0 0.1628 0 1.078138 0 0 0.164658 0 1.079985 0 0 0.078869 0.161173 0 1.077477 0
101
+ H H53 1 0.32969878 0.88699752 0.64262736 1 0 0.142971 0 1.020553 0 0 0.162836 0 1.078155 0 0 0.164692 0 1.080004 0 0 0.078891 0.161208 0 1.077497 0
102
+ H H54 1 0.88699838 0.32969868 0.14262813 1 0 0.142919 0 1.020515 0 0 0.162779 0 1.078139 0 0 0.164635 0 1.079987 0 0 0.078864 0.161153 0 1.077474 0
103
+ H H55 1 0.67030047 0.11300273 0.35737300 1 0 0.143005 0 1.020537 0 0 0.162868 0 1.078136 0 0 0.164723 0 1.079987 0 0 0.078908 0.161241 0 1.077475 0
104
+ H H56 1 0.10626336 0.51562277 0.93290539 1 0 0.141369 0 1.003448 0 0 0.16343 0 1.058743 0 0 0.165169 0 1.060593 0 0 0.082181 0.161988 0 1.058077 0
105
+ H H57 1 0.48437580 0.89373768 0.56709495 1 0 0.141377 0 1.003458 0 0 0.16344 0 1.058747 0 0 0.165179 0 1.060596 0 0 0.082194 0.161999 0 1.05808 0
106
+ H H58 1 0.89373590 0.48437748 0.06709433 1 0 0.141368 0 1.003408 0 0 0.163426 0 1.058709 0 0 0.165165 0 1.060559 0 0 0.082178 0.161984 0 1.058043 0
107
+ H H59 1 0.51562244 0.10626481 0.43290587 1 0 0.14138 0 1.003405 0 0 0.163436 0 1.058703 0 0 0.165175 0 1.060553 0 0 0.082178 0.161994 0 1.058037 0
108
+ H H60 1 0.70804267 0.54491540 0.96485506 1 0 0.143194 0 0.998429 0 0 0.165462 0 1.051009 0 0 0.167257 0 1.052952 0 0 0.083125 0.164029 0 1.050061 0
109
+ H H61 1 0.45508318 0.29195989 0.53514599 1 0 0.143194 0 0.998465 0 0 0.165481 0 1.051015 0 0 0.167276 0 1.052959 0 0 0.083135 0.164048 0 1.050065 0
110
+ H H62 1 0.29195156 0.45509156 0.03514442 1 0 0.143126 0 0.998403 0 0 0.165404 0 1.050987 0 0 0.1672 0 1.052928 0 0 0.083107 0.163972 0 1.050036 0
111
+ H H63 1 0.54491556 0.70804146 0.46485619 1 0 0.143205 0 0.998394 0 0 0.165466 0 1.050981 0 0 0.167261 0 1.052925 0 0 0.083132 0.164034 0 1.05003 0
112
+ H H64 1 0.61295232 0.65592546 0.87319763 1 0 0.141334 0 1.019346 0 0 0.161635 0 1.07749 0 0 0.162675 0 1.080779 0 0 0.080922 0.160578 0 1.07585 0
113
+ H H65 1 0.34407604 0.38704510 0.62680341 1 0 0.14134 0 1.019359 0 0 0.161626 0 1.077521 0 0 0.162669 0 1.080808 0 0 0.080904 0.16057 0 1.075882 0
114
+ H H66 1 0.38704593 0.34407928 0.12680033 1 0 0.141346 0 1.019301 0 0 0.161608 0 1.077517 0 0 0.162653 0 1.0808 0 0 0.080904 0.160553 0 1.075876 0
115
+ H H67 1 0.65592470 0.61295402 0.37319817 1 0 0.141364 0 1.019327 0 0 0.161644 0 1.077495 0 0 0.162685 0 1.080785 0 0 0.080922 0.160587 0 1.075856 0
116
+ H H68 1 0.63420607 0.74365604 0.95112370 1 0 0.140752 0 1.001021 0 0 0.162223 0 1.056538 0 0 0.163934 0 1.05887 0 0 0.081038 0.160859 0 1.055066 0
117
+ H H69 1 0.25634388 0.36579634 0.54887737 1 0 0.140783 0 1.001018 0 0 0.162257 0 1.056525 0 0 0.163969 0 1.058856 0 0 0.081073 0.160893 0 1.055053 0
118
+ H H70 1 0.36579168 0.25634982 0.04887417 1 0 0.140706 0 1.001023 0 0 0.162188 0 1.056528 0 0 0.163899 0 1.058861 0 0 0.081027 0.160826 0 1.055055 0
119
+ H H71 1 0.74365585 0.63420501 0.45112530 1 0 0.140729 0 1.001042 0 0 0.162201 0 1.056556 0 0 0.163912 0 1.058889 0 0 0.081035 0.160838 0 1.055083 0
120
+ H H72 1 0.52902876 0.46400992 0.92967320 1 0 0.14546 0 1.012761 0 0 0.16607 0 1.066896 0 0 0.168663 0 1.067577 0 0 0.080695 0.163868 0 1.067123 0
121
+ H H73 1 0.53598770 0.47097142 0.57032563 1 0 0.145462 0 1.012744 0 0 0.166078 0 1.066877 0 0 0.168672 0 1.067556 0 0 0.080699 0.163877 0 1.067106 0
122
+ H H74 1 0.47097649 0.53598810 0.07032726 1 0 0.145517 0 1.012658 0 0 0.166125 0 1.066796 0 0 0.168717 0 1.067476 0 0 0.080711 0.163923 0 1.067023 0
123
+ H H75 1 0.46401458 0.52902662 0.42967271 1 0 0.145495 0 1.012701 0 0 0.166095 0 1.066852 0 0 0.168688 0 1.067533 0 0 0.080698 0.163893 0 1.067079 0
124
+ H H76 1 0.43686444 0.40090471 0.87781099 1 0 0.139495 0 1.003216 0 0 0.158241 0 1.063069 0 0 0.16026 0 1.064177 0 0 0.078396 0.156643 0 1.062663 0
125
+ H H77 1 0.59909685 0.56313206 0.62218712 1 0 0.139421 0 1.003324 0 0 0.15819 0 1.063143 0 0 0.160209 0 1.064251 0 0 0.078377 0.156593 0 1.062736 0
126
+ H H78 1 0.56313779 0.59909553 0.12219084 1 0 0.139491 0 1.003258 0 0 0.158237 0 1.063103 0 0 0.160256 0 1.064209 0 0 0.078387 0.156639 0 1.062697 0
127
+ H H79 1 0.40090544 0.43686599 0.37780995 1 0 0.139421 0 1.003305 0 0 0.158203 0 1.063115 0 0 0.160222 0 1.064225 0 0 0.07838 0.156604 0 1.062709 0
128
+ H H80 1 0.52331637 0.51242191 0.81464736 1 0 0.14081 0 1.023297 0 0 0.16129 0 1.080672 0 0 0.162829 0 1.082802 0 0 0.080026 0.159767 0 1.07992 0
129
+ H H81 1 0.48758291 0.47667859 0.68535109 1 0 0.1408 0 1.023236 0 0 0.16127 0 1.080631 0 0 0.162815 0 1.082755 0 0 0.080037 0.159753 0 1.079873 0
130
+ H H82 1 0.47668386 0.48758058 0.18535317 1 0 0.140818 0 1.023341 0 0 0.1613 0 1.080711 0 0 0.162839 0 1.082842 0 0 0.080032 0.15978 0 1.079954 0
131
+ H H83 1 0.51241936 0.52331945 0.31464661 1 0 0.140856 0 1.023333 0 0 0.161333 0 1.080705 0 0 0.162874 0 1.082834 0 0 0.080048 0.159813 0 1.079948 0
132
+ H H84 1 0.93284257 0.21672910 0.92115314 1 0 0.145866 0 0.999736 0 0 0.166328 0 1.055464 0 0 0.167714 0 1.05832 0 0 0.082536 0.165529 0 1.053139 0
133
+ H H85 1 0.78327301 0.06715380 0.57884665 1 0 0.145832 0 0.999809 0 0 0.166282 0 1.055547 0 0 0.16767 0 1.058402 0 0 0.082505 0.165485 0 1.05322 0
134
+ H H86 1 0.06715468 0.78327114 0.07884814 1 0 0.145849 0 0.999749 0 0 0.16631 0 1.055483 0 0 0.167697 0 1.058338 0 0 0.082521 0.165512 0 1.053157 0
135
+ H H87 1 0.21672876 0.93284534 0.42115224 1 0 0.145846 0 0.999766 0 0 0.166313 0 1.05549 0 0 0.167699 0 1.058346 0 0 0.082526 0.165517 0 1.053164 0
136
+ H H88 1 0.96789871 0.03472536 0.90705679 1 0 0.139717 0 1.008111 0 0 0.159099 0 1.06724 0 0 0.160721 0 1.069232 0 0 0.079644 0.157624 0 1.06653 0
137
+ H H89 1 0.96527732 0.03209792 0.59294387 1 0 0.139759 0 1.008 0 0 0.159116 0 1.067171 0 0 0.160733 0 1.069169 0 0 0.079656 0.157641 0 1.066461 0
138
+ H H90 1 0.03210105 0.96527376 0.09294430 1 0 0.139727 0 1.008078 0 0 0.1591 0 1.067221 0 0 0.160722 0 1.069213 0 0 0.079635 0.157626 0 1.06651 0
139
+ H H91 1 0.03472344 0.96790122 0.40705580 1 0 0.139745 0 1.008042 0 0 0.159115 0 1.067197 0 0 0.160732 0 1.069196 0 0 0.079655 0.15764 0 1.066486 0
140
+ H H92 1 0.83441508 0.12433237 0.99488970 1 0 0.142364 0 1.014946 0 0 0.166131 0 1.067201 0 0 0.167819 0 1.06907 0 0 0.083205 0.165051 0 1.065859 0
141
+ H H93 1 0.87567211 0.16557942 0.50510874 1 0 0.142343 0 1.014933 0 0 0.16615 0 1.067146 0 0 0.167839 0 1.069013 0 0 0.083219 0.165068 0 1.065804 0
142
+ H H94 1 0.16558318 0.87566788 0.00511017 1 0 0.142393 0 1.014906 0 0 0.166161 0 1.067155 0 0 0.16785 0 1.069024 0 0 0.083223 0.165081 0 1.065814 0
143
+ H H95 1 0.12433066 0.83441749 0.49489033 1 0 0.142383 0 1.014919 0 0 0.16615 0 1.06717 0 0 0.167839 0 1.069038 0 0 0.083225 0.16507 0 1.065828 0
144
+ C C96 1 0.79150344 0.84767106 0.75059594 1 0 -0.403643 0 3.701046 0 0 -0.328061 0 3.95375 0 0 -0.345363 0 3.979042 0 0 -0.107575 -0.3167 0 3.935853 0
145
+ C C97 1 0.15232715 0.20849760 0.74940312 1 0 -0.403637 0 3.7011 0 0 -0.328058 0 3.953808 0 0 -0.345357 0 3.979095 0 0 -0.107573 -0.316696 0 3.935911 0
146
+ C C98 1 0.20849833 0.15232584 0.24940390 1 0 -0.403637 0 3.701158 0 0 -0.328058 0 3.953863 0 0 -0.345361 0 3.979157 0 0 -0.107587 -0.316697 0 3.935964 0
147
+ C C99 1 0.84767411 0.79150267 0.25059505 1 0 -0.403585 0 3.701146 0 0 -0.328017 0 3.953858 0 0 -0.345318 0 3.979149 0 0 -0.107537 -0.316655 0 3.935961 0
148
+ C C100 1 0.64656786 0.89051038 0.73182877 1 0 0.063691 0 3.760469 0 0 0.03504 0 3.99096 0 0 0.043116 0 4.01147 0 0 -0.052033 0.029463 0 3.97736 0
149
+ C C101 1 0.10948714 0.35343687 0.76816955 1 0 0.06356 0 3.76063 0 0 0.034892 0 3.991148 0 0 0.042974 0 4.011646 0 0 -0.052123 0.029322 0 3.977531 0
150
+ C C102 1 0.35343340 0.10949213 0.26816907 1 0 0.063584 0 3.760596 0 0 0.034918 0 3.991101 0 0 0.043001 0 4.011607 0 0 -0.052103 0.029346 0 3.977496 0
151
+ C C103 1 0.89050861 0.64656449 0.23183051 1 0 0.063561 0 3.760552 0 0 0.034894 0 3.991082 0 0 0.042973 0 4.011592 0 0 -0.05211 0.029327 0 3.977461 0
152
+ C C104 1 0.52808121 0.03479940 0.73702048 1 0 -0.405415 0 3.702161 0 0 -0.329773 0 3.954323 0 0 -0.347151 0 3.98007 0 0 -0.10849 -0.318754 0 3.936537 0
153
+ C C105 1 0.96520031 0.47191736 0.76297707 1 0 -0.40527 0 3.702145 0 0 -0.329624 0 3.954281 0 0 -0.347008 0 3.980046 0 0 -0.108434 -0.318609 0 3.936508 0
154
+ C C106 1 0.47192007 0.96520088 0.26297641 1 0 -0.405364 0 3.70217 0 0 -0.329735 0 3.954346 0 0 -0.347104 0 3.980072 0 0 -0.108426 -0.318708 0 3.936535 0
155
+ C C107 1 0.03479695 0.52808288 0.23702294 1 0 -0.405264 0 3.702137 0 0 -0.329623 0 3.954292 0 0 -0.347002 0 3.980044 0 0 -0.108408 -0.3186 0 3.936496 0
156
+ C C108 1 0.55901175 0.13886143 0.76396812 1 0 0.043837 0 3.799472 0 0 0.020094 0 4.026541 0 0 0.027183 0 4.04829 0 0 -0.055874 0.016617 0 4.010241 0
157
+ C C109 1 0.86113102 0.44099592 0.73603159 1 0 0.043856 0 3.799209 0 0 0.020097 0 4.02629 0 0 0.02718 0 4.048043 0 0 -0.055825 0.016619 0 4.009989 0
158
+ C C110 1 0.44098850 0.86113883 0.23603146 1 0 0.043866 0 3.799452 0 0 0.020129 0 4.026524 0 0 0.027214 0 4.048279 0 0 -0.05588 0.016656 0 4.010224 0
159
+ C C111 1 0.13886424 0.55900432 0.26396870 1 0 0.043811 0 3.799392 0 0 0.020054 0 4.026469 0 0 0.027138 0 4.048223 0 0 -0.055921 0.016579 0 4.010167 0
160
+ C C112 1 0.69845732 0.10320450 0.78600935 1 0 -0.406516 0 3.724894 0 0 -0.338774 0 3.982586 0 0 -0.356736 0 4.008526 0 0 -0.110489 -0.327043 0 3.963209 0
161
+ C C113 1 0.89679541 0.30153960 0.71398857 1 0 -0.406417 0 3.724679 0 0 -0.338671 0 3.982359 0 0 -0.356634 0 4.008306 0 0 -0.110438 -0.326941 0 3.962981 0
162
+ C C114 1 0.30154595 0.89679578 0.21398789 1 0 -0.406494 0 3.724787 0 0 -0.33875 0 3.982471 0 0 -0.356719 0 4.008432 0 0 -0.110474 -0.327022 0 3.963095 0
163
+ C C115 1 0.10320387 0.69845392 0.28601275 1 0 -0.40649 0 3.724801 0 0 -0.338741 0 3.982466 0 0 -0.356701 0 4.008409 0 0 -0.110467 -0.327011 0 3.963089 0
164
+ C C116 1 0.81312032 0.95661678 0.77764966 1 0 0.057392 0 3.780466 0 0 0.030237 0 4.012493 0 0 0.038119 0 4.033265 0 0 -0.054105 0.026254 0 3.99568 0
165
+ C C117 1 0.04338273 0.18688459 0.72234915 1 0 0.057327 0 3.780677 0 0 0.030185 0 4.012694 0 0 0.038068 0 4.033462 0 0 -0.054129 0.026203 0 3.995882 0
166
+ C C118 1 0.18687894 0.04338573 0.22234847 1 0 0.057406 0 3.780496 0 0 0.030268 0 4.012509 0 0 0.038149 0 4.033279 0 0 -0.054087 0.026285 0 3.995699 0
167
+ C C119 1 0.95661704 0.81311230 0.27765162 1 0 0.057273 0 3.780707 0 0 0.030154 0 4.012718 0 0 0.038034 0 4.033493 0 0 -0.054151 0.026171 0 3.995907 0
168
+ C C120 1 0.16259306 0.68368600 0.67450873 1 0 -0.721648 0 3.601662 0 0 -0.758719 0 3.834631 0 0 -0.772837 0 3.842499 0 0 -0.343748 -0.748421 0 3.830047 0
169
+ C C121 1 0.31631005 0.83740852 0.82549615 1 0 -0.721789 0 3.601761 0 0 -0.7589 0 3.834718 0 0 -0.773016 0 3.842586 0 0 -0.343816 -0.748601 0 3.830133 0
170
+ C C122 1 0.83740817 0.31631198 0.32549548 1 0 -0.721719 0 3.601702 0 0 -0.758806 0 3.834642 0 0 -0.772927 0 3.84252 0 0 -0.34379 -0.74851 0 3.830056 0
171
+ C C123 1 0.68368721 0.16259173 0.17450386 1 0 -0.721849 0 3.601666 0 0 -0.758944 0 3.834629 0 0 -0.773062 0 3.842498 0 0 -0.343839 -0.748651 0 3.830045 0
172
+ C C124 1 0.89565082 0.68452550 0.57099580 1 0 -0.71128 0 3.595903 0 0 -0.743841 0 3.824686 0 0 -0.759602 0 3.834643 0 0 -0.341582 -0.732943 0 3.817672 0
173
+ C C125 1 0.31547653 0.10435112 0.92900366 1 0 -0.711243 0 3.595821 0 0 -0.743789 0 3.824606 0 0 -0.759554 0 3.834557 0 0 -0.341559 -0.732891 0 3.817595 0
174
+ C C126 1 0.10435092 0.31547587 0.42900531 1 0 -0.711192 0 3.595858 0 0 -0.743743 0 3.824625 0 0 -0.759514 0 3.834579 0 0 -0.341554 -0.732845 0 3.817615 0
175
+ C C127 1 0.68452223 0.89565027 0.07099471 1 0 -0.711247 0 3.595828 0 0 -0.743804 0 3.824592 0 0 -0.759574 0 3.834544 0 0 -0.341567 -0.732904 0 3.817582 0
176
+ C C128 1 0.03793117 0.63055512 0.90363561 1 0 -0.721774 0 3.592108 0 0 -0.756044 0 3.820556 0 0 -0.770615 0 3.828717 0 0 -0.345987 -0.747055 0 3.815936 0
177
+ C C129 1 0.36944368 0.96206840 0.59636397 1 0 -0.721793 0 3.592151 0 0 -0.756063 0 3.820587 0 0 -0.770633 0 3.828747 0 0 -0.346009 -0.747075 0 3.815965 0
178
+ C C130 1 0.96206859 0.36944402 0.09636420 1 0 -0.721713 0 3.592051 0 0 -0.755981 0 3.820512 0 0 -0.770553 0 3.828674 0 0 -0.345975 -0.746989 0 3.815889 0
179
+ C C131 1 0.63055507 0.03793297 0.40363630 1 0 -0.72184 0 3.592138 0 0 -0.756099 0 3.820584 0 0 -0.770668 0 3.828748 0 0 -0.346013 -0.747108 0 3.815962 0
180
+ C C132 1 0.68832492 0.64548514 0.91625618 1 0 -0.707563 0 3.586601 0 0 -0.741163 0 3.811346 0 0 -0.75722 0 3.822904 0 0 -0.343298 -0.730528 0 3.803592 0
181
+ C C133 1 0.35451481 0.31167727 0.58374517 1 0 -0.707601 0 3.586655 0 0 -0.741205 0 3.811377 0 0 -0.75726 0 3.822933 0 0 -0.343327 -0.730569 0 3.803621 0
182
+ C C134 1 0.31166981 0.35451845 0.08374499 1 0 -0.707451 0 3.586645 0 0 -0.741015 0 3.811359 0 0 -0.757074 0 3.822917 0 0 -0.343242 -0.73038 0 3.8036 0
183
+ C C135 1 0.64548642 0.68832522 0.41625649 1 0 -0.707587 0 3.586593 0 0 -0.741152 0 3.811335 0 0 -0.757209 0 3.822897 0 0 -0.343302 -0.730516 0 3.803578 0
184
+ C C136 1 0.53408547 0.42296647 0.87003567 1 0 -0.733685 0 3.598412 0 0 -0.767362 0 3.830535 0 0 -0.781778 0 3.837321 0 0 -0.34781 -0.757005 0 3.826533 0
185
+ C C137 1 0.57703519 0.46591375 0.62996216 1 0 -0.733575 0 3.598434 0 0 -0.767264 0 3.830535 0 0 -0.781692 0 3.837319 0 0 -0.347794 -0.756913 0 3.826526 0
186
+ C C138 1 0.46591827 0.57703266 0.12996548 1 0 -0.73377 0 3.598433 0 0 -0.767437 0 3.830532 0 0 -0.781859 0 3.83733 0 0 -0.34784 -0.757082 0 3.826522 0
187
+ C C139 1 0.42296708 0.53408653 0.37003522 1 0 -0.733699 0 3.598472 0 0 -0.767404 0 3.830596 0 0 -0.781817 0 3.837368 0 0 -0.347825 -0.757048 0 3.826585 0
188
+ C C140 1 0.88083267 0.14287717 0.92584313 1 0 -0.723623 0 3.597584 0 0 -0.756693 0 3.824953 0 0 -0.77173 0 3.833762 0 0 -0.345763 -0.746625 0 3.818652 0
189
+ C C141 1 0.85712709 0.11916084 0.57415617 1 0 -0.723607 0 3.597525 0 0 -0.756685 0 3.824893 0 0 -0.771719 0 3.833703 0 0 -0.345775 -0.74662 0 3.818593 0
190
+ C C142 1 0.11916558 0.85712308 0.07415801 1 0 -0.723642 0 3.597534 0 0 -0.756707 0 3.824911 0 0 -0.771744 0 3.833719 0 0 -0.345758 -0.746642 0 3.818613 0
191
+ C C143 1 0.14287569 0.88083608 0.42584226 1 0 -0.723656 0 3.597531 0 0 -0.756728 0 3.824901 0 0 -0.771763 0 3.833717 0 0 -0.345794 -0.746664 0 3.818603 0
qmof_database/relaxed_structures/qmof-1f6f7e3.cif ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH13C10N5O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.06068103
5
+ _cell_length_b 9.58768964
6
+ _cell_length_c 10.47967195
7
+ _cell_angle_alpha 105.16291195
8
+ _cell_angle_beta 90.00021860
9
+ _cell_angle_gamma 90.00008668
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH13C10N5O4
12
+ _chemical_formula_sum 'Zn2 H26 C20 N10 O8'
13
+ _cell_volume 878.68561282
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Zn Zn0 1 0.47775303 0.84577556 0.08427504 1 0 0.702927 0.723471 0 2.421899 0
34
+ Zn Zn1 1 0.97775205 0.15422463 0.91572447 1 0 0.702942 0.723493 0 2.421883 0
35
+ H H2 1 0.50354731 0.34844340 0.95128799 1 0 0.300041 0.276168 0 1.015515 0
36
+ H H3 1 0.00354672 0.65155774 0.04871496 1 0 0.300004 0.276027 0 1.015648 0
37
+ H H4 1 0.33607590 0.44286746 0.16716897 1 0 0.10105 0.112027 0 0.967475 0
38
+ H H5 1 0.83607740 0.55713345 0.83283406 1 0 0.101035 0.112017 0 0.96742 0
39
+ H H6 1 0.14330112 0.43182936 0.13105036 1 0 0.101362 0.118884 0 0.994558 0
40
+ H H7 1 0.64330280 0.56816998 0.86894785 1 0 0.101368 0.118914 0 0.99452 0
41
+ H H8 1 0.16449379 0.89579348 0.96641567 1 0 0.118443 0.081181 0 1.070777 0
42
+ H H9 1 0.66449546 0.10420808 0.03358123 1 0 0.118431 0.081152 0 1.070699 0
43
+ H H10 1 0.43067648 0.80649533 0.31902530 1 0 0.296361 0.278153 0 0.942706 0
44
+ H H11 1 0.93067452 0.19350366 0.68097187 1 0 0.296336 0.278106 0 0.942748 0
45
+ H H12 1 0.60989361 0.79310291 0.28697493 1 0 0.289771 0.294945 0 0.995885 0
46
+ H H13 1 0.10989304 0.20689526 0.71302575 1 0 0.289784 0.294965 0 0.995876 0
47
+ H H14 1 0.65716832 0.14865885 0.57169001 1 0 0.317104 0.274773 0 0.948985 0
48
+ H H15 1 0.15716641 0.85134484 0.42831310 1 0 0.31712 0.274812 0 0.948902 0
49
+ H H16 1 0.62631245 0.18646655 0.80077356 1 0 0.114022 0.104618 0 1.012697 0
50
+ H H17 1 0.12631168 0.81352950 0.19922762 1 0 0.114039 0.104636 0 1.012679 0
51
+ H H18 1 0.48932588 0.05013265 0.77026232 1 0 0.123281 0.123492 0 0.951147 0
52
+ H H19 1 0.98932756 0.94986650 0.22973316 1 0 0.123291 0.123507 0 0.951117 0
53
+ H H20 1 0.46626487 0.07646556 0.33756097 1 0 0.111076 0.100161 0 0.992309 0
54
+ H H21 1 0.96626180 0.92353244 0.66243512 1 0 0.111094 0.100162 0 0.99233 0
55
+ H H22 1 0.65328726 0.03080869 0.36344896 1 0 0.117538 0.1179 0 0.993263 0
56
+ H H23 1 0.15328315 0.96918960 0.63654998 1 0 0.117536 0.11788 0 0.993266 0
57
+ H H24 1 0.47120907 0.19722303 0.18064101 1 0 0.114065 0.11303 0 1.015249 0
58
+ H H25 1 0.97120980 0.80277606 0.81935822 1 0 0.114063 0.113029 0 1.015238 0
59
+ H H26 1 0.18541882 0.39382952 0.89646746 1 0 0.117243 0.082138 0 1.003075 0
60
+ H H27 1 0.68541387 0.60617101 0.10353308 1 0 0.117206 0.082076 0 1.003098 0
61
+ C C28 1 0.25234248 0.38866038 0.09508689 1 0 -0.151834 -0.250903 0 3.933815 0
62
+ C C29 1 0.75234439 0.61134032 0.90491486 1 0 -0.151804 -0.25093 0 3.933764 0
63
+ C C30 1 0.29755424 0.59034790 0.98858097 1 0 0.213896 0.576653 0 4.168831 0
64
+ C C31 1 0.79755298 0.40965399 0.01142122 1 0 0.21395 0.576767 0 4.168699 0
65
+ C C32 1 0.21706067 0.99858334 0.01131595 1 0 0.111676 0.131919 0 4.028814 0
66
+ C C33 1 0.71706307 0.00141727 0.98868185 1 0 0.111639 0.131924 0 4.028818 0
67
+ C C34 1 0.52812541 0.14642092 0.74124099 1 0 -0.052454 -0.138037 0 3.920651 0
68
+ C C35 1 0.02812497 0.85357921 0.25875893 1 0 -0.052439 -0.138011 0 3.920582 0
69
+ C C36 1 0.53763559 0.99833856 0.36866885 1 0 -0.069027 -0.134678 0 3.908536 0
70
+ C C37 1 0.03763433 0.00165943 0.63133060 1 0 -0.069023 -0.134607 0 3.908547 0
71
+ C C38 1 0.37338624 0.15495134 0.12393964 1 0 -0.024834 -0.131193 0 4.002781 0
72
+ C C39 1 0.87338618 0.84504751 0.87606016 1 0 -0.024858 -0.131241 0 4.002794 0
73
+ C C40 1 0.26244752 0.23019185 0.08109145 1 0 0.065398 0.174519 0 4.022493 0
74
+ C C41 1 0.76244864 0.76980779 0.91890913 1 0 0.065383 0.174514 0 4.022516 0
75
+ C C42 1 0.49201823 0.00476379 0.51003833 1 0 0.240976 0.511021 0 4.105611 0
76
+ C C43 1 0.99202996 0.99522996 0.48996064 1 0 0.24094 0.510866 0 4.105494 0
77
+ C C44 1 0.40151478 0.25625969 0.77445113 1 0 0.237039 0.496396 0 4.104684 0
78
+ C C45 1 0.90151611 0.74374030 0.22555095 1 0 0.237001 0.496176 0 4.104923 0
79
+ C C46 1 0.28111930 0.42617108 0.96122533 1 0 0.013006 0.030015 0 3.843083 0
80
+ C C47 1 0.78111733 0.57383077 0.03877680 1 0 0.013025 0.030058 0 3.843056 0
81
+ N N48 1 0.40846603 0.34683349 0.89640728 1 0 -0.41838 -0.379944 0 3.581247 0
82
+ N N49 1 0.90846337 0.65316652 0.10359577 1 0 -0.41833 -0.379729 0 3.581347 0
83
+ N N50 1 0.16378251 0.12918825 0.00911597 1 0 -0.377145 -0.355283 0 3.55144 0
84
+ N N51 1 0.66378301 0.87081114 0.99088232 1 0 -0.377097 -0.355242 0 3.551386 0
85
+ N N52 1 0.34395888 0.00844874 0.07987179 1 0 -0.384987 -0.315153 0 3.658699 0
86
+ N N53 1 0.84395815 0.99155003 0.92012694 1 0 -0.384945 -0.315104 0 3.658754 0
87
+ N N54 1 0.51592830 0.85292805 0.28020335 1 0 -0.625918 -0.540243 0 3.406967 0
88
+ N N55 1 0.01592766 0.14706989 0.71979505 1 0 -0.625919 -0.540215 0 3.406966 0
89
+ N N56 1 0.56579332 0.10503434 0.60250639 1 0 -0.417802 -0.33302 0 3.582807 0
90
+ N N57 1 0.06579135 0.89497020 0.39749281 1 0 -0.417813 -0.332945 0 3.583027 0
91
+ O O58 1 0.42912282 0.63857770 0.01866099 1 0 -0.328499 -0.537339 0 2.374892 0
92
+ O O59 1 0.92911915 0.36142345 0.98133859 1 0 -0.328527 -0.537382 0 2.37486 0
93
+ O O60 1 0.18581876 0.66688950 0.98663226 1 0 -0.317903 -0.559479 0 2.211811 0
94
+ O O61 1 0.68581850 0.33310994 0.01337279 1 0 -0.317927 -0.559584 0 2.211765 0
95
+ O O62 1 0.39166232 0.92606283 0.53303366 1 0 -0.318073 -0.529716 0 2.091092 0
96
+ O O63 1 0.89166144 0.07394363 0.46696422 1 0 -0.318093 -0.529751 0 2.090555 0
97
+ O O64 1 0.29814158 0.25211060 0.69497253 1 0 -0.31944 -0.516477 0 2.148733 0
98
+ O O65 1 0.79814216 0.74789021 0.30503131 1 0 -0.319395 -0.516339 0 2.148816 0
qmof_database/relaxed_structures/qmof-20fc58e.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C28(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.67974921
5
+ _cell_length_b 10.38816477
6
+ _cell_length_c 14.33009575
7
+ _cell_angle_alpha 82.16899778
8
+ _cell_angle_beta 91.38919672
9
+ _cell_angle_gamma 70.22038349
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C28(NO)4
12
+ _chemical_formula_sum 'Zn2 H36 C56 N8 O8'
13
+ _cell_volume 1201.09107174
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 0.28251127 0.70326711 0.71289886 1 0 0.965677 0 1.904232 0 0 0.772899 0 2.36895 0 0 0.821401 0 2.314675 0 0 0.682589 0.736417 0 2.408764 0
49
+ Zn Zn1 1 0.71747419 0.29675367 0.28710371 1 0 0.96578 0 1.904185 0 0 0.773014 0 2.368947 0 0 0.821516 0 2.314672 0 0 0.682675 0.73654 0 2.408751 0
50
+ H H2 1 0.40255355 0.68099932 0.07210136 1 0 0.075431 0 0.924509 0 0 0.085149 0 0.982365 0 0 0.087752 0 0.980345 0 0 0.112932 0.083154 0 0.984051 0
51
+ H H3 1 0.59746174 0.31897781 0.92789903 1 0 0.075415 0 0.924535 0 0 0.085148 0 0.982369 0 0 0.087757 0 0.980351 0 0 0.112973 0.083153 0 0.984056 0
52
+ H H4 1 0.43995337 0.63315745 0.24663172 1 0 0.098981 0 0.996021 0 0 0.10773 0 1.060782 0 0 0.110078 0 1.060802 0 0 0.102931 0.106036 0 1.060827 0
53
+ H H5 1 0.56005528 0.36682491 0.75337016 1 0 0.098905 0 0.996097 0 0 0.107668 0 1.060808 0 0 0.110018 0 1.060825 0 0 0.102885 0.105972 0 1.060855 0
54
+ H H6 1 0.98608101 0.97096874 0.25157040 1 0 0.099068 0 0.993271 0 0 0.10828 0 1.056363 0 0 0.110642 0 1.056401 0 0 0.10337 0.106607 0 1.05635 0
55
+ H H7 1 0.01392955 0.02902905 0.74842778 1 0 0.099033 0 0.993417 0 0 0.108284 0 1.056465 0 0 0.110646 0 1.056503 0 0 0.103391 0.106611 0 1.05645 0
56
+ H H8 1 0.96801154 0.00829141 0.07683404 1 0 0.077825 0 0.976422 0 0 0.077815 0 1.054176 0 0 0.081165 0 1.051078 0 0 0.109625 0.075371 0 1.056439 0
57
+ H H9 1 0.03201246 0.99170727 0.92316273 1 0 0.077842 0 0.976319 0 0 0.077794 0 1.054152 0 0 0.081142 0 1.051057 0 0 0.109603 0.075351 0 1.05641 0
58
+ H H10 1 0.49791267 0.68739033 0.38188334 1 0 0.122715 0 0.969945 0 0 0.130836 0 1.034711 0 0 0.134353 0 1.033256 0 0 0.111277 0.128328 0 1.035759 0
59
+ H H11 1 0.50209688 0.31259311 0.61812611 1 0 0.122657 0 0.969889 0 0 0.13077 0 1.034659 0 0 0.134288 0 1.033206 0 0 0.11126 0.12826 0 1.03571 0
60
+ H H12 1 0.96894097 0.85701678 0.38506781 1 0 0.123437 0 0.966034 0 0 0.131364 0 1.030695 0 0 0.134982 0 1.029103 0 0 0.111804 0.128825 0 1.031782 0
61
+ H H13 1 0.03106957 0.14299543 0.61492606 1 0 0.123332 0 0.96621 0 0 0.131251 0 1.030877 0 0 0.134868 0 1.029287 0 0 0.111758 0.128713 0 1.031958 0
62
+ H H14 1 0.77381689 0.91758799 0.47291069 1 0 0.131727 0 0.986019 0 0 0.139306 0 1.048606 0 0 0.143735 0 1.045312 0 0 0.109017 0.136123 0 1.051079 0
63
+ H H15 1 0.22619160 0.08239431 0.52708283 1 0 0.131808 0 0.985976 0 0 0.13934 0 1.048609 0 0 0.143767 0 1.045317 0 0 0.109047 0.136158 0 1.05108 0
64
+ H H16 1 0.55871012 0.96408548 0.59026428 1 0 0.106657 0 0.941584 0 0 0.118964 0 0.996953 0 0 0.121647 0 0.995355 0 0 0.109896 0.117135 0 0.997913 0
65
+ H H17 1 0.44128947 0.03591029 0.40972287 1 0 0.106591 0 0.941583 0 0 0.118887 0 0.99698 0 0 0.121566 0 0.99539 0 0 0.109805 0.117055 0 0.997943 0
66
+ H H18 1 0.64572102 0.90097922 0.76226001 1 0 0.106278 0 0.947123 0 0 0.116986 0 1.004923 0 0 0.119429 0 1.005095 0 0 0.110155 0.11519 0 1.004999 0
67
+ H H19 1 0.35426515 0.09903321 0.23773019 1 0 0.106291 0 0.947082 0 0 0.116936 0 1.004974 0 0 0.119396 0 1.005126 0 0 0.110146 0.115139 0 1.005052 0
68
+ H H20 1 0.94717148 0.78911655 0.81247278 1 0 0.086566 0 0.909348 0 0 0.099009 0 0.962873 0 0 0.101375 0 0.961105 0 0 0.125395 0.097186 0 0.964332 0
69
+ H H21 1 0.05281257 0.21089597 0.18752716 1 0 0.086552 0 0.909407 0 0 0.099041 0 0.962877 0 0 0.10141 0 0.961102 0 0 0.125404 0.09722 0 0.964336 0
70
+ H H22 1 0.72018288 0.59940468 0.46772809 1 0 0.130078 0 0.987672 0 0 0.137707 0 1.050291 0 0 0.142169 0 1.047027 0 0 0.108752 0.134462 0 1.052767 0
71
+ H H23 1 0.27981214 0.40058922 0.53228016 1 0 0.130015 0 0.987751 0 0 0.137634 0 1.05042 0 0 0.142073 0 1.047195 0 0 0.10872 0.134458 0 1.052802 0
72
+ H H24 1 0.96958910 0.50722660 0.58291894 1 0 0.104444 0 0.942419 0 0 0.116482 0 0.999496 0 0 0.119247 0 0.997631 0 0 0.109364 0.114632 0 1.000588 0
73
+ H H25 1 0.03039748 0.49275402 0.41709624 1 0 0.104409 0 0.942241 0 0 0.116378 0 0.999434 0 0 0.119158 0 0.997529 0 0 0.109339 0.11453 0 1.00052 0
74
+ H H26 1 0.93308943 0.49564923 0.75526491 1 0 0.109074 0 0.944594 0 0 0.120226 0 0.999987 0 0 0.12265 0 1.000352 0 0 0.111514 0.118542 0 0.999767 0
75
+ H H27 1 0.06688823 0.50435109 0.24475023 1 0 0.109063 0 0.94455 0 0 0.120239 0 0.999936 0 0 0.122595 0 1.000388 0 0 0.111525 0.118569 0 0.999702 0
76
+ H H28 1 0.64653553 0.58073446 0.80828114 1 0 0.083524 0 0.911278 0 0 0.096952 0 0.963267 0 0 0.099217 0 0.961665 0 0 0.124632 0.09522 0 0.964565 0
77
+ H H29 1 0.35343821 0.41927821 0.19172430 1 0 0.083423 0 0.911175 0 0 0.096865 0 0.963156 0 0 0.09913 0 0.961554 0 0 0.12462 0.095132 0 0.964455 0
78
+ H H30 1 0.27380349 0.36733524 0.94315057 1 0 0.098253 0 0.93813 0 0 0.108647 0 0.996446 0 0 0.112604 0 0.99309 0 0 0.103817 0.105898 0 0.998624 0
79
+ H H31 1 0.72622600 0.63267070 0.05685944 1 0 0.098133 0 0.938354 0 0 0.108589 0 0.99658 0 0 0.112555 0 0.993227 0 0 0.103757 0.105838 0 0.998762 0
80
+ H H32 1 0.31414157 0.13026792 0.03038424 1 0 0.087727 0 0.943168 0 0 0.100786 0 0.99669 0 0 0.103641 0 0.996476 0 0 0.099471 0.098844 0 0.996847 0
81
+ H H33 1 0.68589278 0.86972557 0.96962363 1 0 0.08771 0 0.943123 0 0 0.100799 0 0.996596 0 0 0.103659 0 0.996376 0 0 0.099447 0.098856 0 0.996753 0
82
+ H H34 1 0.33558662 0.93682993 0.94059443 1 0 0.101451 0 0.972692 0 0 0.10393 0 1.047372 0 0 0.107848 0 1.04399 0 0 0.102563 0.101127 0 1.049679 0
83
+ H H35 1 0.66443729 0.06317183 0.05940062 1 0 0.101454 0 0.972629 0 0 0.103945 0 1.047298 0 0 0.107855 0 1.043926 0 0 0.102542 0.101195 0 1.049561 0
84
+ H H36 1 0.28140002 0.21216778 0.67965648 1 0 0.097493 0 0.960819 0 0 0.104186 0 1.030404 0 0 0.108969 0 1.025572 0 0 0.099596 0.10084 0 1.033823 0
85
+ H H37 1 0.71856897 0.78785932 0.32033903 1 0 0.097387 0 0.96087 0 0 0.104125 0 1.030447 0 0 0.108909 0 1.02562 0 0 0.099581 0.10078 0 1.033868 0
86
+ C C38 1 0.31175054 0.74431633 0.11395586 1 0 0.114555 0 3.750726 0 0 0.091494 0 4.008723 0 0 0.095961 0 4.027208 0 0 0.040707 0.088308 0 3.996401 0
87
+ C C39 1 0.68826642 0.25567108 0.88604275 1 0 0.114708 0 3.750644 0 0 0.091643 0 4.008638 0 0 0.096099 0 4.027134 0 0 0.040822 0.088456 0 3.996319 0
88
+ C C40 1 0.33358331 0.71777092 0.21222079 1 0 -0.165258 0 3.739942 0 0 -0.184022 0 3.984882 0 0 -0.190893 0 4.008894 0 0 -0.090496 -0.179455 0 3.968786 0
89
+ C C41 1 0.66642694 0.28222171 0.78777583 1 0 -0.165256 0 3.739968 0 0 -0.184029 0 3.984932 0 0 -0.190898 0 4.008947 0 0 -0.090575 -0.179462 0 3.968839 0
90
+ C C42 1 0.21527718 0.79817430 0.26527791 1 0 0.071914 0 3.784386 0 0 0.086422 0 4.011059 0 0 0.088218 0 4.033637 0 0 -0.000168 0.085356 0 3.996437 0
91
+ C C43 1 0.78474135 0.20182648 0.73471722 1 0 0.07172 0 3.784504 0 0 0.086293 0 4.011204 0 0 0.088081 0 4.033791 0 0 -0.000183 0.085227 0 3.996574 0
92
+ C C44 1 0.08074011 0.90313120 0.21485036 1 0 -0.16158 0 3.734723 0 0 -0.178572 0 3.974218 0 0 -0.185442 0 3.998135 0 0 -0.088737 -0.173979 0 3.958152 0
93
+ C C45 1 0.91928014 0.09686547 0.78514940 1 0 -0.161547 0 3.734675 0 0 -0.178563 0 3.974164 0 0 -0.185428 0 3.998073 0 0 -0.088766 -0.173971 0 3.958096 0
94
+ C C46 1 0.07083731 0.92421769 0.11649055 1 0 0.111009 0 3.729302 0 0 0.090501 0 3.982486 0 0 0.094549 0 4.001255 0 0 0.03942 0.08766 0 3.969901 0
95
+ C C47 1 0.92917626 0.07578421 0.88350861 1 0 0.110961 0 3.729244 0 0 0.090434 0 3.982531 0 0 0.094484 0 4.0013 0 0 0.039405 0.087595 0 3.969942 0
96
+ C C48 1 0.39661269 0.69861158 0.51818808 1 0 0.207408 0 3.747186 0 0 0.199421 0 3.99255 0 0 0.207403 0 4.010719 0 0 0.130887 0.193911 0 3.979806 0
97
+ C C49 1 0.60338667 0.30138840 0.48181189 1 0 0.207409 0 3.747219 0 0 0.19928 0 3.992653 0 0 0.207262 0 4.010827 0 0 0.130881 0.193766 0 3.979911 0
98
+ C C50 1 0.38658424 0.71713992 0.41945043 1 0 -0.171685 0 3.618509 0 0 -0.197947 0 3.865946 0 0 -0.204791 0 3.884841 0 0 -0.072312 -0.193485 0 3.854116 0
99
+ C C51 1 0.61342799 0.28285687 0.58055345 1 0 -0.17175 0 3.618451 0 0 -0.197905 0 3.865961 0 0 -0.204752 0 3.884855 0 0 -0.072287 -0.193443 0 3.854132 0
100
+ C C52 1 0.23140867 0.77505185 0.36962044 1 0 0.11446 0 3.742309 0 0 0.12455 0 3.977987 0 0 0.12941 0 3.998624 0 0 0.015111 0.120798 0 3.966207 0
101
+ C C53 1 0.76860230 0.22494491 0.63037785 1 0 0.114834 0 3.742072 0 0 0.124751 0 3.977959 0 0 0.129622 0 3.998569 0 0 0.015153 0.120999 0 3.966175 0
102
+ C C54 1 0.09146690 0.81214598 0.42124219 1 0 -0.170858 0 3.616459 0 0 -0.196907 0 3.863375 0 0 -0.20376 0 3.882277 0 0 -0.072246 -0.192524 0 3.851681 0
103
+ C C55 1 0.90854157 0.18785698 0.57875334 1 0 -0.170902 0 3.616278 0 0 -0.19689 0 3.86325 0 0 -0.203744 0 3.882146 0 0 -0.072208 -0.192507 0 3.851558 0
104
+ C C56 1 0.11105502 0.79115571 0.51989083 1 0 0.204479 0 3.750125 0 0 0.197541 0 3.994826 0 0 0.205392 0 4.013222 0 0 0.130395 0.192113 0 3.982 0
105
+ C C57 1 0.88894213 0.20883809 0.48010698 1 0 0.20457 0 3.750147 0 0 0.197635 0 3.994846 0 0 0.205485 0 4.013246 0 0 0.130385 0.192202 0 3.982027 0
106
+ C C58 1 0.97351085 0.82620956 0.58244666 1 0 0.176303 0 3.737657 0 0 0.171792 0 3.978987 0 0 0.177253 0 4.000087 0 0 0.121569 0.16859 0 3.964265 0
107
+ C C59 1 0.02648200 0.17378634 0.41755090 1 0 0.176239 0 3.737701 0 0 0.171687 0 3.979109 0 0 0.177144 0 4.000213 0 0 0.121598 0.168488 0 3.964388 0
108
+ C C60 1 0.80865865 0.88866776 0.54853585 1 0 -0.147419 0 3.673702 0 0 -0.165513 0 3.920238 0 0 -0.172587 0 3.941056 0 0 -0.080098 -0.161443 0 3.907591 0
109
+ C C61 1 0.19133414 0.11132501 0.45145506 1 0 -0.147334 0 3.673766 0 0 -0.165367 0 3.920282 0 0 -0.172437 0 3.941101 0 0 -0.080078 -0.161298 0 3.907632 0
110
+ C C62 1 0.68875215 0.91637267 0.61342547 1 0 0.00574 0 3.696813 0 0 -0.014698 0 3.9497 0 0 -0.011498 0 3.9686 0 0 -0.065047 -0.016613 0 3.938131 0
111
+ C C63 1 0.31123937 0.08362318 0.38656302 1 0 0.005629 0 3.697113 0 0 -0.014781 0 3.949951 0 0 -0.011583 0 3.968853 0 0 -0.065041 -0.016694 0 3.938379 0
112
+ C C64 1 0.73604001 0.88041233 0.70972906 1 0 -0.109539 0 3.721038 0 0 -0.123479 0 3.975417 0 0 -0.129864 0 3.997395 0 0 -0.078029 -0.119723 0 3.96176 0
113
+ C C65 1 0.26394725 0.11958876 0.29026443 1 0 -0.109452 0 3.721322 0 0 -0.123366 0 3.975742 0 0 -0.129763 0 3.997718 0 0 -0.077901 -0.119609 0 3.962087 0
114
+ C C66 1 0.90289308 0.81863765 0.73800082 1 0 0.128705 0 3.728145 0 0 0.096826 0 3.986272 0 0 0.103494 0 4.003696 0 0 0.054891 0.092614 0 3.974423 0
115
+ C C67 1 0.09709597 0.18137065 0.26199402 1 0 0.12879 0 3.728316 0 0 0.096886 0 3.986451 0 0 0.103552 0 4.003885 0 0 0.05483 0.09267 0 3.974606 0
116
+ C C68 1 0.55259650 0.63955781 0.57905601 1 0 0.174023 0 3.741008 0 0 0.170623 0 3.981053 0 0 0.176037 0 4.002209 0 0 0.121254 0.16746 0 3.966263 0
117
+ C C69 1 0.44739465 0.36043404 0.42094895 1 0 0.174004 0 3.74105 0 0 0.170866 0 3.980863 0 0 0.176279 0 4.002016 0 0 0.121248 0.167701 0 3.966087 0
118
+ C C70 1 0.70744140 0.59532068 0.54352325 1 0 -0.146142 0 3.674215 0 0 -0.164865 0 3.920777 0 0 -0.172008 0 3.941615 0 0 -0.080344 -0.160708 0 3.908132 0
119
+ C C71 1 0.29255435 0.40465981 0.45648712 1 0 -0.14608 0 3.674397 0 0 -0.164876 0 3.920923 0 0 -0.172007 0 3.941785 0 0 -0.080262 -0.160767 0 3.908234 0
120
+ C C72 1 0.84629492 0.54261314 0.60720061 1 0 0.004045 0 3.698999 0 0 -0.016384 0 3.952585 0 0 -0.013219 0 3.971478 0 0 -0.064952 -0.018346 0 3.941125 0
121
+ C C73 1 0.15369951 0.45737979 0.39281542 1 0 0.004393 0 3.698713 0 0 -0.015995 0 3.952279 0 0 -0.012814 0 3.971146 0 0 -0.064787 -0.017963 0 3.940841 0
122
+ C C74 1 0.82736617 0.53649085 0.70376837 1 0 -0.107038 0 3.717248 0 0 -0.120972 0 3.971058 0 0 -0.127355 0 3.993021 0 0 -0.077048 -0.117225 0 3.957414 0
123
+ C C75 1 0.17262170 0.46351552 0.29624271 1 0 -0.10731 0 3.716856 0 0 -0.121281 0 3.970728 0 0 -0.127618 0 3.992712 0 0 -0.077189 -0.117544 0 3.957087 0
124
+ C C76 1 0.66885605 0.58298590 0.73356544 1 0 0.131259 0 3.732449 0 0 0.098785 0 3.990976 0 0 0.105421 0 4.008692 0 0 0.055345 0.094623 0 3.978946 0
125
+ C C77 1 0.33113345 0.41701632 0.26644539 1 0 0.131485 0 3.732257 0 0 0.099027 0 3.99081 0 0 0.105669 0 4.008502 0 0 0.055361 0.094862 0 3.97879 0
126
+ C C78 1 0.28437018 0.28087630 0.90527337 1 0 -0.061048 0 3.734007 0 0 -0.087847 0 3.981644 0 0 -0.08541 0 4.000698 0 0 -0.08063 -0.088507 0 3.96797 0
127
+ C C79 1 0.71565297 0.71913068 0.09472881 1 0 -0.06094 0 3.734218 0 0 -0.08777 0 3.981781 0 0 -0.085352 0 4.000853 0 0 -0.080532 -0.088427 0 3.9681 0
128
+ C C80 1 0.30732070 0.14882379 0.95337499 1 0 -0.074034 0 3.763335 0 0 -0.082573 0 4.014218 0 0 -0.088114 0 4.037056 0 0 -0.089808 -0.079077 0 3.998145 0
129
+ C C81 1 0.69270023 0.85118013 0.04662820 1 0 -0.074122 0 3.763364 0 0 -0.082696 0 4.014232 0 0 -0.08824 0 4.037075 0 0 -0.089897 -0.0792 0 3.998171 0
130
+ C C82 1 0.32218392 0.03924542 0.90355580 1 0 -0.053788 0 3.71775 0 0 -0.081699 0 3.970254 0 0 -0.079068 0 3.989154 0 0 -0.077872 -0.082465 0 3.956813 0
131
+ C C83 1 0.67781167 0.96076697 0.09644283 1 0 -0.053758 0 3.717655 0 0 -0.081676 0 3.970142 0 0 -0.079037 0 3.989044 0 0 -0.077778 -0.082495 0 3.95668 0
132
+ C C84 1 0.31232501 0.06176100 0.80455943 1 0 -0.086531 0 3.782131 0 0 -0.059465 0 4.013553 0 0 -0.069823 0 4.03848 0 0 -0.026014 -0.052788 0 3.997144 0
133
+ C C85 1 0.68767502 0.93824622 0.19544327 1 0 -0.086487 0 3.782389 0 0 -0.059398 0 4.013754 0 0 -0.069754 0 4.038684 0 0 -0.026014 -0.052723 0 3.997356 0
134
+ C C86 1 0.28948739 0.19428395 0.75661144 1 0 -0.074642 0 3.71484 0 0 -0.109642 0 3.960512 0 0 -0.106876 0 3.979537 0 0 -0.083524 -0.111482 0 3.948288 0
135
+ C C87 1 0.71049845 0.80572954 0.24338213 1 0 -0.074668 0 3.715317 0 0 -0.109732 0 3.960975 0 0 -0.106972 0 3.98001 0 0 -0.083631 -0.111573 0 3.948749 0
136
+ C C88 1 0.27620186 0.30420431 0.80617762 1 0 -0.084491 0 3.786078 0 0 -0.058131 0 4.020121 0 0 -0.068343 0 4.045296 0 0 -0.026458 -0.051567 0 4.003575 0
137
+ C C89 1 0.72379427 0.69580086 0.19382039 1 0 -0.084325 0 3.786147 0 0 -0.057977 0 4.020205 0 0 -0.068186 0 4.045377 0 0 -0.026389 -0.051413 0 4.00366 0
138
+ C C90 1 0.26258889 0.44270694 0.75206169 1 0 0.614742 0 3.956953 0 0 0.56585 0 4.256297 0 0 0.599774 0 4.249089 0 0 0.191015 0.542573 0 4.260505 0
139
+ C C91 1 0.73739703 0.55729722 0.24792589 1 0 0.61477 0 3.957069 0 0 0.565829 0 4.256491 0 0 0.599756 0 4.249278 0 0 0.191095 0.542548 0 4.260702 0
140
+ C C92 1 0.31274707 0.94865427 0.74906515 1 0 0.617248 0 3.95229 0 0 0.569024 0 4.24947 0 0 0.602969 0 4.242342 0 0 0.192572 0.545723 0 4.253577 0
141
+ C C93 1 0.68724522 0.05135510 0.25093866 1 0 0.617312 0 3.952332 0 0 0.569025 0 4.249567 0 0 0.602969 0 4.242442 0 0 0.192577 0.545725 0 4.253675 0
142
+ N N94 1 0.18351114 0.84599841 0.06565688 1 0 -0.304287 0 3.071888 0 0 -0.265331 0 3.333737 0 0 -0.275809 0 3.348651 0 0 -0.317471 -0.258176 0 3.323749 0
143
+ N N95 1 0.81650409 0.15399935 0.93434343 1 0 -0.304276 0 3.072106 0 0 -0.2653 0 3.333964 0 0 -0.275775 0 3.348879 0 0 -0.317496 -0.25815 0 3.323987 0
144
+ N N96 1 0.26080509 0.73565477 0.56523655 1 0 -0.363082 0 3.326498 0 0 -0.29495 0 3.588423 0 0 -0.311634 0 3.600446 0 0 -0.315891 -0.283032 0 3.579649 0
145
+ N N97 1 0.73919698 0.26434415 0.43476285 1 0 -0.36306 0 3.326539 0 0 -0.294911 0 3.588519 0 0 -0.311596 0 3.600546 0 0 -0.315874 -0.282994 0 3.579749 0
146
+ N N98 1 0.01838454 0.79332312 0.67617839 1 0 -0.341193 0 3.252515 0 0 -0.273132 0 3.521334 0 0 -0.289969 0 3.536445 0 0 -0.313953 -0.261545 0 3.510577 0
147
+ N N99 1 0.98160730 0.20668103 0.32381620 1 0 -0.341398 0 3.252532 0 0 -0.273334 0 3.521417 0 0 -0.290173 0 3.536536 0 0 -0.314045 -0.261748 0 3.510663 0
148
+ N N100 1 0.53539321 0.63183599 0.67304969 1 0 -0.341632 0 3.256542 0 0 -0.273806 0 3.525313 0 0 -0.290542 0 3.540258 0 0 -0.31474 -0.262262 0 3.514593 0
149
+ N N101 1 0.46459510 0.36816000 0.32695271 1 0 -0.341685 0 3.256879 0 0 -0.274007 0 3.525687 0 0 -0.290744 0 3.540634 0 0 -0.314774 -0.26246 0 3.514955 0
150
+ O O102 1 0.27985720 0.53400590 0.80065272 1 0 -0.633174 0 1.987194 0 0 -0.56385 0 2.242331 0 0 -0.591858 0 2.227691 0 0 -0.336455 -0.54325 0 2.25273 0
151
+ O O103 1 0.72011022 0.46600158 0.19933857 1 0 -0.633121 0 1.987106 0 0 -0.563811 0 2.242299 0 0 -0.591818 0 2.227655 0 0 -0.336553 -0.543223 0 2.25272 0
152
+ O O104 1 0.24161859 0.46220113 0.66327959 1 0 -0.628995 0 1.957927 0 0 -0.584793 0 2.196191 0 0 -0.607708 0 2.187313 0 0 -0.327579 -0.567854 0 2.200936 0
153
+ O O105 1 0.75837963 0.53780705 0.33671044 1 0 -0.629135 0 1.958111 0 0 -0.584798 0 2.196228 0 0 -0.607708 0 2.187321 0 0 -0.327567 -0.567842 0 2.200966 0
154
+ O O106 1 0.31371591 0.83354121 0.79735497 1 0 -0.624974 0 1.99738 0 0 -0.553261 0 2.253908 0 0 -0.581468 0 2.239561 0 0 -0.332577 -0.53256 0 2.264161 0
155
+ O O107 1 0.68626166 0.16647349 0.20265098 1 0 -0.625051 0 1.997445 0 0 -0.553351 0 2.254038 0 0 -0.581561 0 2.239694 0 0 -0.332594 -0.532628 0 2.264241 0
156
+ O O108 1 0.30521452 0.97211571 0.66019221 1 0 -0.630893 0 1.953939 0 0 -0.588235 0 2.191886 0 0 -0.610738 0 2.182344 0 0 -0.329404 -0.571607 0 2.197238 0
157
+ O O109 1 0.69479011 0.02787392 0.33980958 1 0 -0.630977 0 1.95409 0 0 -0.588254 0 2.19199 0 0 -0.610754 0 2.182445 0 0 -0.329424 -0.571629 0 2.197341 0
qmof_database/relaxed_structures/qmof-22d2330.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH24C31NO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.01650708
5
+ _cell_length_b 18.33756812
6
+ _cell_length_c 19.49626452
7
+ _cell_angle_alpha 89.92252351
8
+ _cell_angle_beta 91.01392740
9
+ _cell_angle_gamma 89.23202091
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH24C31NO7
12
+ _chemical_formula_sum 'Zn2 H48 C62 N2 O14'
13
+ _cell_volume 5724.70866667
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 0.49608091 0.42244619 0.50196575 1 1.293513 0 0.669801 0.81468 0 2.414787 0
35
+ Zn Zn1 1 0.49731231 0.57649096 0.50427328 1 1.27527 0 0.670588 0.815646 0 2.426768 0
36
+ H H2 1 0.08092630 0.39582947 0.51270283 1 0.054607 0 0.102452 0.111807 0 0.96376 0
37
+ H H3 1 0.40509459 0.68526811 0.42934320 1 0.125801 0 0.127323 0.099182 0 1.012665 0
38
+ H H4 1 0.38935117 0.18044495 0.41466949 1 0.104609 0 0.117346 0.121979 0 0.98326 0
39
+ H H5 1 0.38949327 0.81963569 0.41779637 1 0.082595 0 0.117854 0.122933 0 0.983948 0
40
+ H H6 1 0.58798447 0.15912207 0.56762780 1 0.124286 0 0.118275 0.128926 0 0.999734 0
41
+ H H7 1 0.57501796 0.83786798 0.58164436 1 0.123038 0 0.117907 0.12781 0 1.003462 0
42
+ H H8 1 0.50246164 0.06880297 0.60156855 1 0.075132 0 0.112164 0.113454 0 0.985843 0
43
+ H H9 1 0.49985053 0.93494718 0.60477732 1 0.091368 0 0.112673 0.114193 0 0.987352 0
44
+ H H10 1 0.45134336 0.93038135 0.38633729 1 0.071552 0 0.108874 0.108164 0 0.992709 0
45
+ H H11 1 0.45306352 0.06470420 0.38323889 1 0.076326 0 0.108174 0.107331 0 0.991887 0
46
+ H H12 1 0.93797351 0.40768908 0.53808663 1 0.039506 0 0.104865 0.114006 0 0.95631 0
47
+ H H13 1 0.05872768 0.49909561 0.59241998 1 0.038193 0 0.098279 0.100648 0 0.966976 0
48
+ H H14 1 0.91607390 0.53350754 0.59034146 1 0.06364 0 0.104146 0.112965 0 0.961269 0
49
+ H H15 1 0.93278235 0.60950063 0.53701199 1 0.050913 0 0.10204 0.112919 0 0.982775 0
50
+ H H16 1 0.92053512 0.39316382 0.44983400 1 0.054448 0 0.098265 0.101265 0 0.989118 0
51
+ H H17 1 0.07475786 0.59041309 0.56656102 1 0.095156 0 0.104207 0.118364 0 0.984873 0
52
+ H H18 1 0.06317459 0.41056675 0.42422255 1 -0.005746 0 0.089892 0.08306 0 1.001233 0
53
+ H H19 1 0.46393025 0.59688414 0.15070960 1 0.050449 0 0.095761 0.09723 0 1.018463 0
54
+ H H20 1 0.60331570 0.39575823 0.16892482 1 0.047729 0 0.097848 0.100043 0 1.012372 0
55
+ H H21 1 0.52115941 0.38143197 0.06524555 1 0.050163 0 0.099425 0.098256 0 1.004157 0
56
+ H H22 1 0.57532725 0.61060954 0.06818497 1 0.067481 0 0.10064 0.10048 0 1.000246 0
57
+ H H23 1 0.62785904 0.35847790 0.57282496 1 0.163787 0 0.115293 0.074638 0 1.014317 0
58
+ H H24 1 0.52557752 0.38196007 0.93877852 1 0.064988 0 0.099791 0.097561 0 1.008574 0
59
+ H H25 1 0.59313474 0.63719945 0.60808297 1 0.09896 0 0.115344 0.076045 0 1.011682 0
60
+ H H26 1 0.96973931 0.44952042 0.34250002 1 0.043858 0 0.105856 0.040677 0 0.971311 0
61
+ H H27 1 0.83422770 0.60874661 0.37853354 1 0.119713 0 0.124307 0.072069 0 0.953908 0
62
+ H H28 1 0.15051385 0.50968384 0.36228613 1 0.075498 0 0.112819 0.060869 0 0.972952 0
63
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64
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65
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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
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77
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78
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79
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80
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81
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82
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83
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84
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85
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87
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91
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92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
+ C C74 1 0.48135533 0.84231701 0.49859160 1 -0.007524 0 0.020543 0.116068 0 3.992028 0
109
+ C C75 1 0.50082511 0.49846476 0.37042572 1 1.567103 0 0.220982 0.616482 0 4.13477 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
+ C C84 1 0.47912269 0.07661376 0.49203917 1 -0.000432 0 -0.004022 0.060012 0 4.000756 0
119
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120
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121
+ C C87 1 0.33518967 0.50270591 0.49724140 1 1.712065 0 0.219216 0.67273 0 4.235098 0
122
+ C C88 1 0.95225842 0.42886104 0.48690375 1 -0.01357 0 -0.153125 -0.199696 0 3.863799 0
123
+ C C89 1 0.94877152 0.55160546 0.54441202 1 -0.043359 0 -0.153542 -0.201597 0 3.853985 0
124
+ C C90 1 0.04363025 0.53974698 0.55243693 1 -0.026741 0 -0.153472 -0.186276 0 3.841338 0
125
+ C C91 1 0.04708657 0.43081418 0.47557134 1 -0.014806 0 -0.154626 -0.199635 0 3.877082 0
126
+ C C92 1 0.24500597 0.50510302 0.49149653 1 0.030659 0 -0.051572 -0.19396 0 3.972215 0
127
+ C C93 1 0.91487481 0.50718993 0.48254626 1 0.128677 0 0.018126 0.157574 0 3.835825 0
128
+ C C94 1 0.82440847 0.50569046 0.48431808 1 -0.504207 0 -0.032226 -0.065839 0 4.053072 0
129
+ C C95 1 0.07872010 0.51011257 0.48397767 1 0.179099 0 0.00478 0.142145 0 3.873727 0
130
+ C C96 1 0.61700474 0.29975544 0.58106359 1 0.923199 0 0.109098 0.247323 0 3.89161 0
131
+ C C97 1 0.59449600 0.69731687 0.60466189 1 0.982818 0 0.110671 0.249396 0 3.882169 0
132
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133
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134
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135
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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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145
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146
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147
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149
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150
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151
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152
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153
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154
+ O O120 1 0.48252737 0.55458289 0.60652875 1 -1.167253 0 -0.318637 -0.557047 0 2.345844 0
155
+ O O121 1 0.62369669 0.44172271 0.48612602 1 -1.153447 0 -0.299164 -0.539344 0 2.301872 0
156
+ O O122 1 0.62536865 0.56115632 0.51774434 1 -1.142547 0 -0.308298 -0.542035 0 2.289061 0
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159
+ O O125 1 0.36891222 0.44185628 0.51391051 1 -1.14229 0 -0.317535 -0.544152 0 2.242143 0
160
+ O O126 1 0.37196140 0.56242246 0.48473433 1 -1.151201 0 -0.309414 -0.539256 0 2.276515 0
161
+ O O127 1 0.65691321 0.26351791 0.62337258 1 -1.064137 0 -0.261967 -0.34363 0 2.0834 0
qmof_database/relaxed_structures/qmof-2b2e2fd.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zr6H19C50N(O17F5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.78372823
5
+ _cell_length_b 14.79234598
6
+ _cell_length_c 14.80920030
7
+ _cell_angle_alpha 60.16112488
8
+ _cell_angle_beta 59.90141895
9
+ _cell_angle_gamma 60.08527914
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zr6H19C50N(O17F5)2
12
+ _chemical_formula_sum 'Zr6 H19 C50 N1 O34 F10'
13
+ _cell_volume 2292.54404902
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
+ Zr Zr0 1 0.87791294 0.88369418 0.61649357 1 2.637555 0 1.63308 2.375603 0 2.758927 0
35
+ Zr Zr1 1 0.12093668 0.11913417 0.38148041 1 2.637077 0 1.635944 2.37999 0 2.747931 0
36
+ Zr Zr2 1 0.11727945 0.88061498 0.61945996 1 2.632614 0 1.628466 2.374795 0 2.75298 0
37
+ Zr Zr3 1 0.88166969 0.12214447 0.37826490 1 2.636118 0 1.627633 2.374388 0 2.748219 0
38
+ Zr Zr4 1 0.11914607 0.88186659 0.37911984 1 2.637328 0 1.633597 2.379493 0 2.750866 0
39
+ Zr Zr5 1 0.87943891 0.12079030 0.61915242 1 2.63905 0 1.630106 2.378399 0 2.742906 0
40
+ H H6 1 0.09112677 0.71979660 0.59194650 1 0.618702 0 0.332111 0.423529 0 0.859708 0
41
+ H H7 1 0.09715862 0.09486112 0.21693972 1 0.606145 0 0.332544 0.425936 0 0.853693 0
42
+ H H8 1 0.09365739 0.09240171 0.59596387 1 0.604712 0 0.332334 0.424709 0 0.854613 0
43
+ H H9 1 0.71643311 0.09777701 0.59138428 1 0.602832 0 0.332462 0.426296 0 0.853843 0
44
+ H H10 1 0.15896655 0.56702579 0.38644288 1 0.118708 0 0.124402 0.155819 0 0.970869 0
45
+ H H11 1 0.82735635 0.44780465 0.59841295 1 0.132906 0 0.121889 0.154258 0 0.979589 0
46
+ H H12 1 0.62133418 0.10764382 0.94140838 1 0.137445 0 0.123582 0.155748 0 0.975461 0
47
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48
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49
+ H H15 1 0.13765712 0.85568348 0.91311134 1 0.129465 0 0.124192 0.155294 0 0.971742 0
50
+ H H16 1 0.59271785 0.41460298 0.35413785 1 0.12055 0 0.121445 0.149479 0 0.984756 0
51
+ H H17 1 0.43126944 0.61285148 0.61771575 1 0.120057 0 0.124314 0.156746 0 0.97335 0
52
+ H H18 1 0.13308602 0.59825554 0.91999059 1 0.136206 0 0.121239 0.140752 0 0.975304 0
53
+ H H19 1 0.73428639 0.63100735 0.96754779 1 0.082548 0 0.101726 0.118603 0 0.985392 0
54
+ H H20 1 0.82234837 0.54513676 0.88328915 1 0.076261 0 0.103764 0.117611 0 0.972637 0
55
+ H H21 1 0.82587011 0.37563897 0.05426282 1 0.052923 0 0.102909 0.11559 0 0.976249 0
56
+ H H22 1 0.73846079 0.46142151 0.13884186 1 0.052336 0 0.101557 0.114349 0 0.9819 0
57
+ H H23 1 0.60566231 0.84756682 0.62397462 1 0.139927 0 0.12382 0.156901 0 0.975789 0
58
+ H H24 1 0.41910711 0.12974098 0.34765138 1 0.150054 0 0.126427 0.1611 0 0.971088 0
59
+ C C25 1 0.99020617 0.70484827 0.49431825 1 1.581258 0 0.237908 0.657609 0 4.099315 0
60
+ C C26 1 0.31212306 0.99428021 0.20565807 1 1.588793 0 0.239068 0.656805 0 4.09646 0
61
+ C C27 1 0.99992993 0.30557039 0.49622183 1 1.581115 0 0.239598 0.658437 0 4.093665 0
62
+ C C28 1 0.70099199 0.99341696 0.80749007 1 1.571434 0 0.238666 0.657555 0 4.096973 0
63
+ C C29 1 0.99190663 0.70369050 0.80577903 1 1.565056 0 0.237325 0.64309 0 4.114267 0
64
+ C C30 1 0.70265707 0.00098253 0.48656463 1 1.583439 0 0.23888 0.657506 0 4.09295 0
65
+ C C31 1 0.99635171 0.30902928 0.20151522 1 1.578097 0 0.237579 0.649982 0 4.114247 0
66
+ C C32 1 0.30900451 0.98901668 0.49859138 1 1.583004 0 0.238905 0.657726 0 4.096164 0
67
+ C C33 1 0.30751558 0.70271026 0.49121708 1 1.577336 0 0.237735 0.656249 0 4.099019 0
68
+ C C34 1 0.98864475 0.99515485 0.81059653 1 1.590484 0 0.237478 0.655247 0 4.099836 0
69
+ C C35 1 0.70472091 0.31274698 0.49339390 1 1.571453 0 0.238226 0.657123 0 4.095317 0
70
+ C C36 1 0.99792001 0.99436342 0.19996837 1 1.58303 0 0.239108 0.658012 0 4.096016 0
71
+ C C37 1 0.99862066 0.40867845 0.49312075 1 0.084955 0 -0.013809 -0.115077 0 3.953401 0
72
+ C C38 1 0.98838052 0.60535199 0.49300863 1 0.029055 0 -0.015168 -0.116319 0 3.961949 0
73
+ C C39 1 0.09118422 0.44440958 0.43416245 1 0.41654 0 0.109881 0.277507 0 4.036683 0
74
+ C C40 1 0.89585073 0.56957432 0.55182522 1 0.39988 0 0.104302 0.265505 0 4.048303 0
75
+ C C41 1 0.08617384 0.54101100 0.43310691 1 0.12444 0 -0.084634 -0.199645 0 3.961933 0
76
+ C C42 1 0.90031041 0.47362152 0.55212131 1 0.079412 0 -0.086435 -0.202446 0 3.969495 0
77
+ C C43 1 0.41891552 0.98802160 0.11072000 1 0.014224 0 -0.014391 -0.115415 0 3.952197 0
78
+ C C44 1 0.60722516 0.98503159 0.91509085 1 0.040839 0 -0.015142 -0.119019 0 3.957713 0
79
+ C C45 1 0.48343687 0.05380601 0.06958840 1 0.475981 0 0.109781 0.273759 0 4.035032 0
80
+ C C46 1 0.54671743 0.91424550 0.96033624 1 0.455604 0 0.104294 0.266562 0 4.046649 0
81
+ C C47 1 0.57470426 0.05349501 0.97332892 1 0.039846 0 -0.082704 -0.19512 0 3.951665 0
82
+ C C48 1 0.45431432 0.91612493 0.05518951 1 0.070379 0 -0.087275 -0.20505 0 3.9763 0
83
+ C C49 1 0.98383208 0.99128176 0.91584079 1 0.07475 0 -0.014818 -0.116824 0 3.952848 0
84
+ C C50 1 0.99358674 0.98769566 0.10468550 1 0.036469 0 -0.014419 -0.115333 0 3.950318 0
85
+ C C51 1 0.89907407 0.06385695 0.97490396 1 0.434822 0 0.105729 0.268871 0 4.041739 0
86
+ C C52 1 0.07590126 0.91192486 0.04851788 1 0.485759 0 0.107663 0.270775 0 4.04079 0
87
+ C C53 1 0.90392784 0.06277817 0.06651320 1 0.027618 0 -0.087472 -0.205277 0 3.973302 0
88
+ C C54 1 0.07149058 0.91382319 0.95626233 1 0.012827 0 -0.085785 -0.199247 0 3.968888 0
89
+ C C55 1 0.41408777 0.60769016 0.48438195 1 0.062131 0 -0.014814 -0.116232 0 3.952269 0
90
+ C C56 1 0.60864352 0.41840004 0.48885271 1 -0.000895 0 -0.014513 -0.116876 0 3.954042 0
91
+ C C57 1 0.46374299 0.55122977 0.40889093 1 0.416597 0 0.105365 0.268607 0 4.044963 0
92
+ C C58 1 0.56212438 0.47809034 0.56070476 1 0.499098 0 0.108001 0.271616 0 4.03921 0
93
+ C C59 1 0.55806150 0.45856721 0.41142258 1 0.098061 0 -0.087574 -0.204175 0 3.980687 0
94
+ C C60 1 0.46677797 0.56978999 0.55938307 1 0.039613 0 -0.084453 -0.199436 0 3.963909 0
95
+ C C61 1 0.98816364 0.60719187 0.90949740 1 -0.062235 0 -0.007013 -0.061683 0 3.966598 0
96
+ C C62 1 0.99239028 0.41252306 0.10469879 1 0.073584 0 -0.00571 -0.128566 0 3.936814 0
97
+ C C63 1 0.90889939 0.55592119 0.96183055 1 0.029771 0 0.002429 0.064961 0 3.874889 0
98
+ C C64 1 0.07065849 0.46716983 0.05163247 1 0.149675 0 0.084766 0.061341 0 3.938 0
99
+ C C65 1 0.91144440 0.46183577 0.05618165 1 -0.057198 0 0.003651 0.076888 0 3.873487 0
100
+ C C66 1 0.06958812 0.56068655 0.95787525 1 0.064836 0 -0.075095 -0.152905 0 3.942708 0
101
+ C C67 1 0.80796851 0.55769590 0.95716651 1 -0.048802 0 -0.146569 -0.19917 0 3.861747 0
102
+ C C68 1 0.81049571 0.45150491 0.06400212 1 0.004668 0 -0.145169 -0.193051 0 3.863934 0
103
+ C C69 1 0.41530874 0.98431374 0.49244847 1 0.009535 0 -0.015409 -0.119982 0 3.954657 0
104
+ C C70 1 0.60720504 0.99514646 0.48158421 1 -0.041541 0 -0.015396 -0.117876 0 3.953468 0
105
+ C C71 1 0.47161402 0.90407625 0.56792647 1 0.487105 0 0.105925 0.269236 0 4.042622 0
106
+ C C72 1 0.55413916 0.07216979 0.40278959 1 0.478432 0 0.107096 0.270559 0 4.04151 0
107
+ C C73 1 0.56482691 0.90947257 0.56324695 1 0.067672 0 -0.08531 -0.199951 0 3.965513 0
108
+ C C74 1 0.46011283 0.06759307 0.40822560 1 0.07653 0 -0.083705 -0.198046 0 3.958651 0
109
+ N N75 1 0.16212651 0.42654475 0.09238081 1 0.430851 0 0.059648 0.523719 0 4.239644 0
110
+ O O76 1 0.91523932 0.74320387 0.57234603 1 -1.168078 0 -0.35633 -0.618609 0 2.306605 0
111
+ O O77 1 0.26913471 0.07393981 0.24195923 1 -1.169003 0 -0.352461 -0.608214 0 2.30374 0
112
+ O O78 1 0.07778249 0.26352229 0.42174144 1 -1.17122 0 -0.354319 -0.609747 0 2.3126 0
113
+ O O79 1 0.73738523 0.92169966 0.76277326 1 -1.169102 0 -0.358593 -0.618645 0 2.317621 0
114
+ O O80 1 0.07166312 0.74013330 0.76445464 1 -1.18134 0 -0.359314 -0.620997 0 2.289243 0
115
+ O O81 1 0.73982825 0.08021551 0.41397545 1 -1.168125 0 -0.356458 -0.618036 0 2.301551 0
116
+ O O82 1 0.92146223 0.26815612 0.23686152 1 -1.169465 0 -0.352935 -0.610742 0 2.275804 0
117
+ O O83 1 0.26540039 0.91623370 0.57784798 1 -1.172711 0 -0.356649 -0.618434 0 2.298401 0
118
+ O O84 1 0.26442432 0.73984243 0.41830883 1 -1.164477 0 -0.355976 -0.615746 0 2.313754 0
119
+ O O85 1 0.91612970 0.07468080 0.76742591 1 -1.172212 0 -0.35423 -0.613671 0 2.309168 0
120
+ O O86 1 0.74057513 0.26938583 0.57318329 1 -1.164981 0 -0.353595 -0.613456 0 2.300787 0
121
+ O O87 1 0.07643055 0.92115395 0.23757516 1 -1.178647 0 -0.356541 -0.615823 0 2.312109 0
122
+ O O88 1 0.06775352 0.91972772 0.77027751 1 -1.177669 0 -0.349337 -0.611064 0 2.267594 0
123
+ O O89 1 0.74124557 0.27242184 0.41801864 1 -1.17582 0 -0.349859 -0.61192 0 2.269656 0
124
+ O O90 1 0.92318291 0.07448565 0.23524352 1 -1.182363 0 -0.34902 -0.61212 0 2.265367 0
125
+ O O91 1 0.26678900 0.73812090 0.57124158 1 -1.175244 0 -0.348245 -0.610172 0 2.264415 0
126
+ O O92 1 0.91677571 0.74093941 0.76533873 1 -1.164759 0 -0.34191 -0.597309 0 2.261988 0
127
+ O O93 1 0.26836848 0.06845109 0.42426075 1 -1.180303 0 -0.347961 -0.605015 0 2.287588 0
128
+ O O94 1 0.07358727 0.26833172 0.24013144 1 -1.168026 0 -0.342939 -0.602315 0 2.302166 0
129
+ O O95 1 0.73819386 0.92641021 0.56602581 1 -1.174282 0 -0.34943 -0.606592 0 2.280716 0
130
+ O O96 1 0.73638866 0.07325143 0.76747971 1 -1.175297 0 -0.347411 -0.606863 0 2.258997 0
131
+ O O97 1 0.06934950 0.74142611 0.41903163 1 -1.179056 0 -0.347888 -0.607857 0 2.264751 0
132
+ O O98 1 0.27001222 0.92077431 0.24047686 1 -1.170998 0 -0.350614 -0.611006 0 2.273805 0
133
+ O O99 1 0.92249361 0.26731486 0.57382111 1 -1.182253 0 -0.34957 -0.61017 0 2.260748 0
134
+ O O100 1 0.79676219 0.07090374 0.56481333 1 -1.231649 0 -0.693663 -1.073698 0 2.355279 0
135
+ O O101 1 0.06656767 0.06639118 0.56881482 1 -1.229374 0 -0.694318 -1.072248 0 2.363145 0
136
+ O O102 1 0.06893438 0.06864390 0.29706500 1 -1.233231 0 -0.694048 -1.074831 0 2.357694 0
137
+ O O103 1 0.06487074 0.79985443 0.56552942 1 -1.245868 0 -0.695302 -1.072448 0 2.369578 0
138
+ O O104 1 0.14829772 0.95047626 0.45060166 1 -1.196739 0 -0.79128 -1.151551 0 2.130694 0
139
+ O O105 1 0.94975517 0.95331230 0.44778734 1 -1.202299 0 -0.791545 -1.151322 0 2.129378 0
140
+ O O106 1 0.95105977 0.14970859 0.45005952 1 -1.19828 0 -0.790253 -1.152355 0 2.127463 0
141
+ O O107 1 0.94814757 0.95195363 0.64758653 1 -1.20006 0 -0.790734 -1.151776 0 2.128759 0
142
+ O O108 1 0.14373654 0.46446886 0.15999315 1 -0.431279 0 -0.124462 -0.316317 0 1.889608 0
143
+ O O109 1 0.25105187 0.36278144 0.05087337 1 -0.437177 0 -0.129686 -0.321845 0 1.872429 0
144
+ F F110 1 0.18991184 0.38355014 0.37935414 1 -0.624507 0 -0.091843 -0.125243 0 1.362882 0
145
+ F F111 1 0.79773996 0.62911424 0.60964524 1 -0.633048 0 -0.097757 -0.134186 0 1.3491 0
146
+ F F112 1 0.45859617 0.11989507 0.12276254 1 -0.622915 0 -0.088259 -0.121128 0 1.360574 0
147
+ F F113 1 0.57467759 0.84289568 0.91116366 1 -0.629255 0 -0.095267 -0.13426 0 1.357993 0
148
+ F F114 1 0.80917008 0.13844962 0.94398570 1 -0.621949 0 -0.094225 -0.129391 0 1.350268 0
149
+ F F115 1 0.16429866 0.83522397 0.08093086 1 -0.623595 0 -0.094058 -0.127632 0 1.347058 0
150
+ F F116 1 0.41997519 0.58377372 0.33178120 1 -0.626509 0 -0.096241 -0.130717 0 1.348559 0
151
+ F F117 1 0.60872591 0.44771760 0.63471481 1 -0.625466 0 -0.092795 -0.128046 0 1.350145 0
152
+ F F118 1 0.43592638 0.81867612 0.64935580 1 -0.623654 0 -0.097634 -0.132336 0 1.345077 0
153
+ F F119 1 0.59225730 0.15518045 0.31895940 1 -0.625787 0 -0.09714 -0.131776 0 1.34493 0
qmof_database/relaxed_structures/qmof-2f0e858.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH18C24(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.81427180
5
+ _cell_length_b 10.81455270
6
+ _cell_length_c 12.59665366
7
+ _cell_angle_alpha 68.53994008
8
+ _cell_angle_beta 68.54233825
9
+ _cell_angle_gamma 82.86079723
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH18C24(N2O3)2
12
+ _chemical_formula_sum 'Cu2 H36 C48 N8 O12'
13
+ _cell_volume 1275.95637019
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 0.49999652 0.00000274 0.99999795 1 0.820038 -0.722935 1.81117 -0.49 0.792317 -0.796778 2.195663 -0.598 0.883042 -0.873379 2.123477 -0.679 0.747534 0.736294 -0.743819 2.246722 -0.548
45
+ Cu Cu1 1 0.99999726 0.49999985 0.50000394 1 0.820098 0.722868 1.81091 0.49 0.792299 0.796759 2.195472 0.598 0.883127 0.873369 2.123186 0.679 0.74745 0.736246 0.743776 2.246521 0.548
46
+ H H2 1 0.11403045 0.81564046 0.97274202 1 0.121208 -2.1e-05 0.92599 0.0 0.131561 -1e-06 0.982188 0.0 0.136159 2e-06 0.978256 0.0 0.112695 0.128235 5e-06 0.985029 0.0
47
+ H H3 1 0.18434925 0.88596767 0.52727388 1 0.121228 5e-06 0.925754 0.0 0.131567 1e-06 0.98199 0.0 0.136166 -2e-06 0.978057 0.0 0.112669 0.128235 -5e-06 0.984833 0.0
48
+ H H4 1 0.88596865 0.18433255 0.02727389 1 0.121209 -9e-06 0.925927 0.0 0.131517 -1e-06 0.982182 0.0 0.136117 2e-06 0.978249 0.0 0.112632 0.128192 5e-06 0.985026 0.0
49
+ H H5 1 0.81564320 0.11403631 0.47272395 1 0.121198 5e-06 0.925697 0.0 0.131532 1e-06 0.981943 0.0 0.136131 -2e-06 0.978009 0.0 0.112651 0.128198 -5e-06 0.984791 0.0
50
+ H H6 1 0.86763199 0.78971583 0.04803447 1 0.116896 -0.000179 0.971603 0.0 0.12361 -7.8e-05 1.035027 0.0 0.127456 -4.4e-05 1.033231 0.0 0.107218 0.120803 -9.1e-05 1.036686 0.0
51
+ H H7 1 0.21026358 0.13236536 0.45198156 1 0.116931 0.000171 0.97148 0.0 0.123637 7.8e-05 1.034915 0.0 0.127485 4.3e-05 1.03312 0.0 0.107243 0.120822 9.1e-05 1.036579 0.0
52
+ H H8 1 0.13237019 0.21026002 0.95197558 1 0.116902 -0.000174 0.9714 0.0 0.123612 -7.8e-05 1.034837 0.0 0.127459 -4.3e-05 1.033043 0.0 0.10721 0.1208 -9.1e-05 1.0365 0.0
53
+ H H9 1 0.78973376 0.86763648 0.54801698 1 0.116925 0.000174 0.971449 0.0 0.123631 7.9e-05 1.034894 0.0 0.127479 4.3e-05 1.0331 0.0 0.10725 0.12082 9.1e-05 1.036558 0.0
54
+ H H10 1 0.72899640 0.85307035 0.23351405 1 0.102046 4.7e-05 0.955841 0.0 0.108654 2.2e-05 1.021141 0.0 0.11176 2.1e-05 1.019169 0.0 0.120211 0.106445 2.3e-05 1.022725 0.0
55
+ H H11 1 0.14691075 0.27099633 0.26649229 1 0.102169 -6.1e-05 0.955679 0.0 0.10874 -2.2e-05 1.02099 0.0 0.11186 -2.2e-05 1.019004 0.0 0.120265 0.106528 -2.3e-05 1.022575 0.0
56
+ H H12 1 0.27099712 0.14691272 0.76649091 1 0.102133 6.4e-05 0.955738 0.0 0.108732 2.2e-05 1.021005 0.0 0.111851 2.2e-05 1.019018 0.0 0.12026 0.106519 2.3e-05 1.022588 0.0
57
+ H H13 1 0.85308848 0.72900345 0.73350552 1 0.102146 -5.4e-05 0.955651 0.0 0.108763 -2.2e-05 1.02092 0.0 0.111857 -2.1e-05 1.018961 0.0 0.120282 0.106552 -2.3e-05 1.022511 0.0
58
+ H H14 1 0.33727311 0.24298601 0.97730058 1 0.096082 -0.000945 0.922557 -0.002 0.104221 -0.000816 0.983669 -0.001 0.107103 -0.000608 0.980881 -0.001 0.124927 0.101716 -0.000933 0.986282 -0.001
59
+ H H15 1 0.75701159 0.66273249 0.52269635 1 0.096075 0.000942 0.922534 0.002 0.104185 0.000816 0.983683 0.001 0.107084 0.000608 0.980878 0.001 0.124917 0.101686 0.000934 0.986294 0.001
60
+ H H16 1 0.66272547 0.75702269 0.02268744 1 0.09601 -0.000945 0.922693 -0.002 0.104163 -0.000816 0.983795 -0.001 0.107042 -0.000608 0.981012 -0.001 0.124919 0.101662 -0.000933 0.986403 -0.001
61
+ H H17 1 0.24298367 0.33726647 0.47730854 1 0.096023 0.000947 0.922725 0.002 0.104181 0.000816 0.983826 0.001 0.107059 0.000608 0.981046 0.001 0.124955 0.101692 0.000933 0.986422 0.001
62
+ H H18 1 0.31801998 0.44553637 0.80561768 1 0.112774 -0.000466 0.92694 0.0 0.129745 -0.000517 0.973151 0.0 0.132802 -0.000383 0.972833 0.0 0.11607 0.127473 -0.000646 0.973704 -0.001
63
+ H H19 1 0.55446506 0.68199058 0.69437492 1 0.112778 0.000467 0.926804 0.0 0.129748 0.000518 0.973017 0.0 0.132805 0.000383 0.9727 0.0 0.116082 0.127474 0.000647 0.973569 0.001
64
+ H H20 1 0.68198370 0.55447514 0.19436783 1 0.112764 -0.000471 0.927003 0.0 0.129727 -0.000518 0.973221 0.0 0.132779 -0.000383 0.972905 0.0 0.116076 0.127456 -0.000647 0.973777 -0.001
65
+ H H21 1 0.44552815 0.31800649 0.30563441 1 0.112723 0.000458 0.926846 0.0 0.129681 0.000517 0.973083 0.0 0.132732 0.000383 0.972768 0.0 0.116074 0.127412 0.000647 0.973635 0.001
66
+ H H22 1 0.61000174 0.27151866 0.55973633 1 0.120226 -0.000398 0.957875 0.0 0.130657 -0.000427 1.016041 0.0 0.134216 -0.00031 1.014412 0.0 0.111872 0.127994 -0.000515 1.017455 -0.001
67
+ H H23 1 0.72847918 0.38999808 0.94026596 1 0.120326 0.000394 0.958055 0.0 0.130797 0.000426 1.016132 0.0 0.134328 0.00031 1.014537 0.0 0.111949 0.128139 0.000515 1.01755 0.001
68
+ H H24 1 0.39001266 0.72848659 0.44025649 1 0.120266 -0.000398 0.95797 0.0 0.130667 -0.000427 1.016149 0.0 0.134226 -0.00031 1.014521 0.0 0.111878 0.12801 -0.000515 1.01756 -0.001
69
+ H H25 1 0.27151804 0.60999985 0.05974181 1 0.120228 0.00039 0.958066 0.0 0.130625 0.000427 1.01625 0.0 0.134182 0.000309 1.01462 0.0 0.111869 0.12797 0.000515 1.017659 0.001
70
+ H H26 1 0.61552682 0.07886564 0.73953650 1 0.086088 -0.000829 0.954229 -0.002 0.093346 -0.000682 1.018784 -0.001 0.095029 -0.00051 1.017572 -0.001 0.119428 0.091885 -0.000859 1.019925 -0.001
71
+ H H27 1 0.92112779 0.38446588 0.76047684 1 0.086141 0.000835 0.954243 0.002 0.093407 0.000682 1.01879 0.001 0.095089 0.00051 1.017583 0.001 0.119418 0.09195 0.00086 1.019927 0.001
72
+ H H28 1 0.38448282 0.92114377 0.26045968 1 0.086124 -0.000823 0.954167 -0.002 0.093363 -0.000682 1.018738 -0.001 0.095045 -0.000509 1.01753 -0.001 0.119445 0.091905 -0.000859 1.019876 -0.001
73
+ H H29 1 0.07886953 0.61553403 0.23953027 1 0.086098 0.000818 0.954317 0.002 0.0934 0.000682 1.01883 0.001 0.095081 0.00051 1.017625 0.001 0.11942 0.091943 0.00086 1.019971 0.001
74
+ H H30 1 0.34807860 0.50504492 0.56312348 1 0.104211 0.000325 0.909963 0.0 0.125958 0.000138 0.962432 0.0 0.126788 0.000133 0.962588 0.0 0.107866 0.125358 0.000141 0.962379 0.0
75
+ H H31 1 0.49496528 0.65192514 0.93686945 1 0.104232 -0.000331 0.910075 0.0 0.125974 -0.000138 0.962502 0.0 0.126806 -0.000133 0.962654 0.0 0.107866 0.125375 -0.000142 0.962442 0.0
76
+ H H32 1 0.65193790 0.49496417 0.43685950 1 0.104263 0.000323 0.910202 0.0 0.126115 0.000138 0.962529 0.0 0.126951 0.000133 0.962672 0.0 0.107954 0.125518 0.000141 0.962476 0.0
77
+ H H33 1 0.50503491 0.34807171 0.06314089 1 0.104175 -0.000332 0.910158 0.0 0.125964 -0.000138 0.962576 0.0 0.126797 -0.000133 0.962726 0.0 0.107891 0.125366 -0.000142 0.962522 0.0
78
+ H H34 1 0.46560462 0.58569547 0.58110504 1 0.081307 0.000265 0.928535 0.0 0.101284 8.5e-05 0.986617 0.0 0.102261 9.6e-05 0.986344 0.0 0.100844 0.100705 7.7e-05 0.986695 0.0
79
+ H H35 1 0.41429917 0.53441008 0.91889173 1 0.081304 -0.000259 0.928491 0.0 0.101268 -8.5e-05 0.986568 0.0 0.102224 -9.5e-05 0.986322 0.0 0.100798 0.100686 -7.6e-05 0.986649 0.0
80
+ H H36 1 0.53441360 0.41430759 0.41887773 1 0.081383 0.000259 0.928486 0.0 0.101322 8.5e-05 0.986623 0.0 0.102276 9.6e-05 0.986379 0.0 0.100827 0.100763 7.7e-05 0.986683 0.0
81
+ H H37 1 0.58570205 0.46558774 0.08111797 1 0.081342 -0.000273 0.928462 0.0 0.101307 -8.5e-05 0.986575 0.0 0.102262 -9.5e-05 0.986328 0.0 0.100815 0.100755 -7.6e-05 0.98663 0.0
82
+ C C38 1 0.25810113 0.90977824 0.05915326 1 0.633089 0.004969 3.90444 0.008 0.591286 0.000926 4.206732 0.004 0.626921 0.001319 4.202801 0.004 0.194463 0.567297 0.000539 4.208322 0.004
83
+ C C39 1 0.09024523 0.74188894 0.44084827 1 0.633393 -0.004955 3.903993 -0.008 0.591547 -0.000925 4.206342 -0.004 0.627181 -0.001318 4.202421 -0.004 0.194615 0.567557 -0.000539 4.207893 -0.004
84
+ C C40 1 0.74189582 0.09021467 0.94084905 1 0.633019 0.004992 3.904404 0.009 0.591211 0.000926 4.20674 0.004 0.626846 0.001317 4.202813 0.004 0.19441 0.567226 0.000538 4.208315 0.004
85
+ C C41 1 0.90975811 0.25811370 0.55914890 1 0.633347 -0.004966 3.904087 -0.008 0.591514 -0.000924 4.206449 -0.004 0.627129 -0.001317 4.202523 -0.004 0.19461 0.567537 -0.00054 4.208008 -0.004
86
+ C C42 1 0.02910746 0.92158544 0.21355250 1 0.08862 0.001796 3.617365 0.001 0.071001 0.000212 3.86296 0.0 0.080306 1.1e-05 3.873694 0.0 0.115152 0.065094 0.000382 3.855762 0.0
87
+ C C43 1 0.07841435 0.97089192 0.28644533 1 0.088792 -0.001801 3.617171 -0.002 0.071 -0.000208 3.862922 0.0 0.080302 -2.5e-05 3.873654 0.0 0.115226 0.065071 -0.000382 3.85571 0.0
88
+ C C44 1 0.97088768 0.07841246 0.78644324 1 0.088745 0.001793 3.617116 0.001 0.071062 0.000214 3.862791 0.0 0.080367 1e-05 3.873526 0.0 0.115204 0.065145 0.000382 3.855594 0.0
89
+ C C45 1 0.92157614 0.02911215 0.71355627 1 0.08854 -0.001799 3.617467 -0.002 0.070887 -0.000209 3.863154 0.0 0.080168 -1.4e-05 3.873879 0.0 0.11515 0.064974 -0.000382 3.855956 0.0
90
+ C C46 1 0.10948649 0.88875629 0.11195897 1 -0.103804 -0.007553 3.729467 -0.008 -0.085845 -0.004745 3.967288 -0.005 -0.093947 -0.003459 3.98545 -0.004 -0.006921 -0.080949 -0.00561 3.955068 -0.006
91
+ C C47 1 0.11125101 0.89051360 0.38804023 1 -0.103932 0.007558 3.729342 0.008 -0.085915 0.00474 3.967191 0.005 -0.094015 0.003467 3.985353 0.004 -0.006962 -0.080977 0.005608 3.954899 0.006
92
+ C C48 1 0.89050784 0.11124371 0.88804827 1 -0.103866 -0.007572 3.729369 -0.008 -0.085925 -0.004745 3.967256 -0.005 -0.094028 -0.003459 3.985417 -0.004 -0.00699 -0.08102 -0.00561 3.955025 -0.006
93
+ C C49 1 0.88874253 0.10949233 0.61195742 1 -0.103758 0.00756 3.729298 0.008 -0.085888 0.004738 3.967261 0.005 -0.093923 0.003462 3.985343 0.004 -0.006921 -0.081005 0.005607 3.955038 0.006
94
+ C C50 1 0.05164552 0.83825927 0.05324282 1 -0.054541 -0.000348 3.717183 0.0 -0.091691 -0.00057 3.982095 -0.001 -0.088196 -0.00045 3.997655 -0.001 -0.083128 -0.093253 -0.00042 3.971036 -0.001
95
+ C C51 1 0.16173843 0.94835527 0.44675985 1 -0.0545 0.000364 3.717117 0.0 -0.091622 0.000572 3.981986 0.001 -0.088131 0.00044 3.997554 0.001 -0.083105 -0.09319 0.000421 3.970898 0.001
96
+ C C52 1 0.94836017 0.16172934 0.94675490 1 -0.054556 -0.000357 3.717592 0.0 -0.091651 -0.000569 3.982495 -0.001 -0.088159 -0.000449 3.998058 -0.001 -0.083024 -0.093216 -0.00042 3.971442 -0.001
97
+ C C53 1 0.83825688 0.05164564 0.55323885 1 -0.054435 0.000371 3.71715 0.0 -0.0915 0.000572 3.982004 0.001 -0.088028 0.000446 3.997554 0.001 -0.083077 -0.09305 0.000421 3.970928 0.001
98
+ C C54 1 0.91413356 0.82347727 0.09607200 1 -0.089743 0.001567 3.784044 0.001 -0.105989 0.000719 4.049767 0.001 -0.109823 0.000511 4.068699 0.0 -0.086048 -0.103783 0.000914 4.037194 0.001
99
+ C C55 1 0.17650704 0.08585933 0.40393623 1 -0.089805 -0.001541 3.78414 -0.001 -0.106048 -0.000719 4.049864 -0.001 -0.109886 -0.000503 4.068805 0.0 -0.086099 -0.103838 -0.000915 4.037281 -0.001
100
+ C C56 1 0.08585678 0.17650096 0.90393948 1 -0.089584 0.001568 3.783952 0.001 -0.105829 0.00072 4.049659 0.001 -0.109664 0.000509 4.068596 0.0 -0.086008 -0.10362 0.000915 4.037077 0.001
101
+ C C57 1 0.82348941 0.91414454 0.59606433 1 -0.089736 -0.001555 3.784337 -0.001 -0.105982 -0.000721 4.050068 -0.001 -0.109818 -0.000506 4.069005 0.0 -0.086031 -0.103777 -0.000915 4.037487 -0.001
102
+ C C58 1 0.83682240 0.85848052 0.19520320 1 -0.005301 -0.001022 3.602034 -0.001 -0.048253 -0.000184 3.866015 0.0 -0.042968 -0.000188 3.879194 0.0 0.02498 -0.051527 4e-05 3.857533 0.0
103
+ C C59 1 0.14151223 0.16317465 0.30480021 1 -0.005487 0.001041 3.601922 0.001 -0.048396 0.000186 3.865918 0.0 -0.043117 0.00018 3.879074 0.0 0.02492 -0.051674 -3.9e-05 3.857432 0.0
104
+ C C60 1 0.16317539 0.14150935 0.80479663 1 -0.005476 -0.001063 3.601904 -0.001 -0.048391 -0.000183 3.86588 0.0 -0.043107 -0.00019 3.879029 0.0 0.024937 -0.051662 3.9e-05 3.857384 0.0
105
+ C C61 1 0.85848739 0.83683405 0.69519304 1 -0.005558 0.001027 3.602156 0.001 -0.048525 0.000183 3.866208 0.0 -0.043224 0.000186 3.879373 0.0 0.02484 -0.051798 -3.9e-05 3.857718 0.0
106
+ C C62 1 0.39629481 0.25538042 0.88282187 1 0.127871 0.007365 3.697211 0.008 0.098285 0.00063 3.958013 0.001 0.107637 0.001658 3.976293 0.003 0.048784 0.09215 -0.000177 3.946385 0.001
107
+ C C63 1 0.74461822 0.60370548 0.61718058 1 0.127908 -0.007362 3.697337 -0.008 0.098323 -0.000629 3.958129 -0.001 0.10766 -0.001661 3.976414 -0.003 0.048844 0.092184 0.000177 3.946503 -0.001
108
+ C C64 1 0.60370964 0.74462609 0.11716498 1 0.128087 0.007374 3.69696 0.008 0.098457 0.00063 3.957812 0.001 0.107814 0.001661 3.976083 0.003 0.048904 0.092324 -0.000177 3.946185 0.001
109
+ C C65 1 0.25538088 0.39628942 0.38283073 1 0.128003 -0.00738 3.697012 -0.008 0.098358 -0.00063 3.957858 -0.001 0.107711 -0.001657 3.976139 -0.003 0.048837 0.092216 0.000176 3.946223 -0.001
110
+ C C66 1 0.38608573 0.36669763 0.78672649 1 -0.17749 -0.010205 3.718476 -0.01 -0.197076 -0.003693 3.97031 -0.004 -0.206184 -0.003532 3.991922 -0.004 -0.082697 -0.191273 -0.003789 3.956193 -0.004
111
+ C C67 1 0.63330450 0.61391530 0.71327124 1 -0.177416 0.010203 3.718536 0.01 -0.197056 0.00369 3.970326 0.004 -0.206162 0.003535 3.991941 0.004 -0.082683 -0.191244 0.003788 3.956209 0.004
112
+ C C68 1 0.61392366 0.63330678 0.21326661 1 -0.177403 -0.010197 3.718216 -0.01 -0.197007 -0.003694 3.970047 -0.004 -0.206107 -0.003535 3.991649 -0.004 -0.082698 -0.1912 -0.00379 3.955936 -0.004
113
+ C C69 1 0.36669369 0.38608256 0.28673227 1 -0.177226 0.010228 3.718196 0.01 -0.19683 0.003692 3.970015 0.004 -0.205925 0.00353 3.991613 0.004 -0.08266 -0.191026 0.003789 3.955913 0.004
114
+ C C70 1 0.46173027 0.37660417 0.66639650 1 0.157317 0.009283 3.71136 0.009 0.171347 0.002781 3.954299 0.003 0.177477 0.003024 3.976486 0.003 0.016515 0.167174 0.002572 3.939298 0.002
115
+ C C71 1 0.62339321 0.53827714 0.83359496 1 0.157159 -0.009278 3.711608 -0.009 0.171308 -0.002779 3.954328 -0.003 0.17744 -0.003026 3.976503 -0.003 0.016448 0.167133 -0.00257 3.939337 -0.002
116
+ C C72 1 0.53828140 0.62340712 0.33359288 1 0.157124 0.009281 3.711432 0.009 0.171227 0.002782 3.954264 0.003 0.177358 0.003026 3.976443 0.003 0.016481 0.167053 0.002571 3.93929 0.002
117
+ C C73 1 0.37660504 0.46172174 0.16641138 1 0.157008 -0.009303 3.711698 -0.009 0.171166 -0.002781 3.954458 -0.003 0.177295 -0.003021 3.976639 -0.003 0.016451 0.166989 -0.00257 3.939486 -0.002
118
+ C C74 1 0.54493649 0.27044515 0.64946437 1 -0.164162 -0.009978 3.689437 -0.01 -0.180305 -0.003595 3.928044 -0.004 -0.188967 -0.003441 3.948262 -0.004 -0.081718 -0.174607 -0.003754 3.914236 -0.004
119
+ C C75 1 0.72955142 0.45505689 0.85054537 1 -0.164029 0.009995 3.689296 0.01 -0.180233 0.003595 3.927821 0.004 -0.18887 0.003444 3.948054 0.004 -0.081671 -0.17454 0.003755 3.914027 0.004
120
+ C C76 1 0.45507421 0.72956619 0.35052768 1 -0.164024 -0.009982 3.689623 -0.01 -0.180157 -0.003595 3.928179 -0.004 -0.188817 -0.003443 3.948395 -0.004 -0.081666 -0.17446 -0.003753 3.914375 -0.004
121
+ C C77 1 0.27044581 0.54494104 0.14946319 1 -0.163948 0.010004 3.689362 0.01 -0.180083 0.003597 3.927909 0.004 -0.188737 0.003442 3.948131 0.004 -0.081632 -0.174387 0.003756 3.914108 0.004
122
+ C C78 1 0.55012400 0.16192175 0.74980890 1 0.141099 0.0084 3.687838 0.009 0.113342 0.001338 3.937026 0.002 0.123439 0.002306 3.955119 0.003 0.051396 0.107114 0.000499 3.924918 0.001
123
+ C C79 1 0.83807609 0.44987168 0.75019417 1 0.140871 -0.008415 3.687795 -0.009 0.113067 -0.001335 3.937029 -0.002 0.123161 -0.002309 3.955124 -0.003 0.051318 0.106845 -0.000499 3.924916 -0.001
124
+ C C80 1 0.44988238 0.83808178 0.25018781 1 0.141056 0.008397 3.68791 0.009 0.113314 0.001337 3.937056 0.002 0.12341 0.002308 3.955147 0.003 0.051365 0.107087 0.000498 3.92496 0.001
125
+ C C81 1 0.16192123 0.55012823 0.24981373 1 0.141053 -0.008362 3.688057 -0.008 0.113228 -0.001337 3.937242 -0.002 0.12332 -0.002305 3.955347 -0.003 0.051387 0.107005 -0.000499 3.925132 -0.001
126
+ C C82 1 0.45119192 0.49765298 0.56233991 1 -0.157679 -0.000536 3.706373 -0.001 -0.20385 -7.4e-05 3.961171 0.0 -0.205157 -4e-05 3.97274 0.0 -0.152601 -0.202739 -0.000102 3.952632 0.0
127
+ C C83 1 0.50235222 0.54881469 0.93765605 1 -0.157754 0.000536 3.706709 0.001 -0.203862 7.4e-05 3.961317 0.0 -0.205156 4e-05 3.972891 0.0 -0.152518 -0.202746 0.000103 3.952774 0.0
128
+ C C84 1 0.54882435 0.50235113 0.43764314 1 -0.157751 -0.000525 3.706733 -0.001 -0.203985 -7.4e-05 3.961471 0.0 -0.20528 -4e-05 3.973053 0.0 -0.152564 -0.20289 -0.000102 3.95293 0.0
129
+ C C85 1 0.49764698 0.45118221 0.06235539 1 -0.157629 0.000565 3.706755 0.001 -0.203919 7.5e-05 3.961548 0.0 -0.205211 3.9e-05 3.973124 0.0 -0.152558 -0.202824 0.000103 3.953005 0.0
130
+ N N86 1 0.89254439 0.90742528 0.25371371 1 0.26271 0.001968 3.739466 0.002 0.314575 0.000975 4.004357 0.001 0.317271 0.000705 4.024067 0.001 -0.096515 0.312122 0.0011 3.991216 0.001
131
+ N N87 1 0.09257272 0.10745445 0.24628444 1 0.262707 -0.001962 3.739533 -0.002 0.314611 -0.000979 4.004436 -0.001 0.317311 -0.000697 4.024148 -0.001 -0.096565 0.31216 -0.001101 3.991292 -0.001
132
+ N N88 1 0.10744798 0.09257672 0.74628479 1 0.262737 0.002009 3.739429 0.002 0.314613 0.000983 4.004323 0.001 0.317311 0.0007 4.024032 0.001 -0.096515 0.312162 0.0011 3.991176 0.001
133
+ N N89 1 0.90742069 0.89254851 0.75371421 1 0.262772 -0.001993 3.73945 -0.002 0.314665 -0.000982 4.004329 -0.001 0.317365 -0.000699 4.024038 -0.001 -0.096533 0.312214 -0.001101 3.991179 -0.001
134
+ N N90 1 0.47765875 0.15457539 0.86425272 1 -0.297505 -0.076695 3.369489 -0.092 -0.24688 -0.054079 3.661252 -0.069 -0.276569 -0.046492 3.681516 -0.063 -0.357466 -0.229138 -0.057874 3.649679 -0.072
135
+ N N91 1 0.84541913 0.52234132 0.63575419 1 -0.29748 0.076688 3.369624 0.092 -0.246779 0.054082 3.66134 0.069 -0.276493 0.046496 3.681623 0.063 -0.357443 -0.22903 0.057881 3.649755 0.072
136
+ N N92 1 0.52235067 0.84543001 0.13573925 1 -0.297689 -0.076716 3.369463 -0.092 -0.247033 -0.054085 3.661201 -0.069 -0.276724 -0.046496 3.681464 -0.063 -0.357536 -0.229291 -0.057876 3.649639 -0.072
137
+ N N93 1 0.15458115 0.47765848 0.36425042 1 -0.297672 0.076689 3.369696 0.092 -0.246971 0.054088 3.661458 0.069 -0.276685 0.046496 3.681736 0.063 -0.357484 -0.22922 0.057889 3.649872 0.072
138
+ O O94 1 0.30447553 0.99174078 0.08960774 1 -0.596978 -0.108238 2.063573 -0.137 -0.572639 -0.070806 2.342682 -0.099 -0.61666 -0.056329 2.339566 -0.083 -0.322333 -0.542864 -0.079138 2.344772 -0.107
139
+ O O95 1 0.00826633 0.69551839 0.41039465 1 -0.596991 0.10825 2.06319 0.137 -0.572649 0.070812 2.342366 0.099 -0.616687 0.056329 2.339239 0.083 -0.322382 -0.542876 0.079149 2.344444 0.107
140
+ O O96 1 0.69551697 0.00826324 0.91039563 1 -0.596867 -0.108208 2.063671 -0.137 -0.572525 -0.070794 2.342816 -0.099 -0.616539 -0.056318 2.339695 -0.083 -0.322317 -0.542757 -0.079121 2.344907 -0.107
141
+ O O97 1 0.99172992 0.30448055 0.58961073 1 -0.597083 0.10824 2.063247 0.137 -0.572695 0.070806 2.342412 0.099 -0.61674 0.056327 2.339304 0.083 -0.322417 -0.54292 0.079145 2.344486 0.107
142
+ O O98 1 0.32847112 0.85200690 0.98792280 1 -0.615765 0.000925 1.886611 0.0 -0.590164 0.000695 2.111767 0.0 -0.614751 0.001486 2.102043 0.001 -0.332805 -0.572942 -2.2e-05 2.117996 -0.001
143
+ O O99 1 0.14802013 0.67152466 0.51206747 1 -0.616001 -0.000951 1.886725 0.0 -0.590383 -0.000703 2.111921 0.0 -0.614968 -0.001487 2.102191 -0.001 -0.332904 -0.573176 1.9e-05 2.118145 0.001
144
+ O O100 1 0.67152581 0.14798313 0.01209473 1 -0.615825 0.000917 1.886291 0.0 -0.590219 0.000696 2.111458 0.0 -0.614803 0.001484 2.101726 0.001 -0.332803 -0.572994 -2.5e-05 2.117682 -0.001
145
+ O O101 1 0.85199028 0.32848071 0.48792420 1 -0.615954 -0.00094 1.886723 0.0 -0.590332 -0.0007 2.111926 0.0 -0.614921 -0.001491 2.102209 -0.001 -0.332876 -0.573122 1.9e-05 2.118147 0.001
146
+ O O102 1 0.81750469 0.93882925 0.34646934 1 -0.498659 0.003094 1.67069 0.003 -0.482372 0.000558 1.881178 0.001 -0.504967 0.000346 1.882655 0.0 -0.244015 -0.466673 0.000822 1.880037 0.001
147
+ O O103 1 0.06117552 0.18248857 0.15352140 1 -0.498652 -0.0031 1.670813 -0.003 -0.482375 -0.000558 1.881297 -0.001 -0.504969 -0.000339 1.882769 0.0 -0.243993 -0.466679 -0.000822 1.880158 -0.001
148
+ O O104 1 0.18248180 0.06117586 0.65352210 1 -0.498715 0.003059 1.670582 0.003 -0.482448 0.000546 1.881081 0.001 -0.505044 0.000354 1.882553 0.0 -0.24407 -0.466748 0.000822 1.879936 0.001
149
+ O O105 1 0.93881797 0.81751541 0.84648086 1 -0.498666 -0.003068 1.670666 -0.003 -0.482397 -0.000551 1.881152 -0.001 -0.504992 -0.00035 1.882621 0.0 -0.244014 -0.466706 -0.000822 1.880014 -0.001
qmof_database/relaxed_structures/qmof-2f61188.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH14C22SNO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.17591942
5
+ _cell_length_b 13.13484936
6
+ _cell_length_c 12.54627891
7
+ _cell_angle_alpha 84.48809826
8
+ _cell_angle_beta 77.01613602
9
+ _cell_angle_gamma 70.83821846
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH14C22SNO6
12
+ _chemical_formula_sum 'Zn2 H28 C44 S2 N2 O12'
13
+ _cell_volume 1239.78710731
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 0.67185833 0.47448786 0.42567355 1 0 1.039834 0 1.876026 0 0 0.868877 0 2.344778 0 0 0.921261 0 2.279733 0 0 0.677493 0.832384 0 2.389316 0
49
+ Zn Zn1 1 0.32812942 0.52551696 0.57432032 1 0 1.039858 0 1.875869 0 0 0.86897 0 2.344514 0 0 0.921352 0 2.279477 0 0 0.677538 0.832482 0 2.389031 0
50
+ H H2 1 0.12259986 0.37842849 0.06627729 1 0 0.111827 0 0.935969 0 0 0.124557 0 0.990726 0 0 0.127821 0 0.989981 0 0 0.112266 0.122211 0 0.991445 0
51
+ H H3 1 0.87740880 0.62157038 0.93372331 1 0 0.111848 0 0.935937 0 0 0.124568 0 0.990717 0 0 0.127835 0 0.989971 0 0 0.112257 0.122228 0 0.991432 0
52
+ H H4 1 0.86027360 0.37282657 0.20928168 1 0 0.096828 0 0.929175 0 0 0.10521 0 0.991245 0 0 0.108033 0 0.988516 0 0 0.124014 0.103077 0 0.993283 0
53
+ H H5 1 0.13972590 0.62717490 0.79071220 1 0 0.09685 0 0.929113 0 0 0.105228 0 0.991185 0 0 0.108047 0 0.98846 0 0 0.124024 0.103101 0 0.99322 0
54
+ H H6 1 0.19009783 0.60940544 0.26239028 1 0 0.10516 0 0.975144 0 0 0.115129 0 1.036907 0 0 0.117371 0 1.037464 0 0 0.108423 0.113519 0 1.036633 0
55
+ H H7 1 0.80991796 0.39057796 0.73762904 1 0 0.105116 0 0.975178 0 0 0.115013 0 1.037039 0 0 0.117249 0 1.037604 0 0 0.108398 0.113405 0 1.036753 0
56
+ H H8 1 0.02090900 0.20343834 0.34808176 1 0 0.111708 0 0.934261 0 0 0.120989 0 0.994874 0 0 0.12449 0 0.992766 0 0 0.111563 0.118467 0 0.996452 0
57
+ H H9 1 0.97908040 0.79656566 0.65191193 1 0 0.111725 0 0.934142 0 0 0.120993 0 0.994761 0 0 0.124493 0 0.992654 0 0 0.11157 0.118469 0 0.996338 0
58
+ H H10 1 0.95942225 0.01185465 0.32065183 1 0 0.111724 0 0.931242 0 0 0.123254 0 0.984784 0 0 0.126657 0 0.983288 0 0 0.113221 0.120821 0 0.985925 0
59
+ H H11 1 0.04055837 0.98814001 0.67932670 1 0 0.111713 0 0.931383 0 0 0.123213 0 0.984956 0 0 0.126615 0 0.98346 0 0 0.113223 0.120774 0 0.986095 0
60
+ H H12 1 0.47318530 0.90787574 0.10489074 1 0 0.122575 0 0.955203 0 0 0.130076 0 1.018739 0 0 0.133693 0 1.016376 0 0 0.109477 0.127471 0 1.020464 0
61
+ H H13 1 0.52683012 0.09213095 0.89511993 1 0 0.122673 0 0.955105 0 0 0.130206 0 1.018597 0 0 0.133825 0 1.016232 0 0 0.109526 0.127601 0 1.020323 0
62
+ H H14 1 0.03623720 0.83537367 0.42589542 1 0 0.105344 0 0.943957 0 0 0.115347 0 1.002782 0 0 0.118787 0 1.000865 0 0 0.107344 0.112854 0 1.004239 0
63
+ H H15 1 0.96375830 0.16461748 0.57409456 1 0 0.105425 0 0.94399 0 0 0.115395 0 1.002844 0 0 0.118853 0 1.000904 0 0 0.107339 0.112903 0 1.0043 0
64
+ H H16 1 0.50543183 0.14041404 0.10311883 1 0 0.116527 0 0.933818 0 0 0.127399 0 0.989093 0 0 0.130743 0 0.987422 0 0 0.113563 0.124997 0 0.990352 0
65
+ H H17 1 0.49456112 0.85959552 0.89687372 1 0 0.1165 0 0.933818 0 0 0.127373 0 0.989098 0 0 0.130716 0 0.987426 0 0 0.113525 0.124967 0 0.990362 0
66
+ H H18 1 0.47036046 0.52871814 0.19725012 1 0 0.10589 0 0.975205 0 0 0.113227 0 1.041922 0 0 0.115953 0 1.04125 0 0 0.102545 0.11127 0 1.042459 0
67
+ H H19 1 0.52964279 0.47128159 0.80275208 1 0 0.105962 0 0.975154 0 0 0.113318 0 1.041826 0 0 0.116045 0 1.041153 0 0 0.102576 0.111355 0 1.042366 0
68
+ H H20 1 0.73858351 0.53576256 0.06725303 1 0 0.086826 0 0.969108 0 0 0.097076 0 1.031985 0 0 0.09962 0 1.031271 0 0 0.099747 0.095257 0 1.032538 0
69
+ H H21 1 0.26142515 0.46423390 0.93274942 1 0 0.08688 0 0.969097 0 0 0.097129 0 1.031967 0 0 0.099681 0 1.031244 0 0 0.099797 0.095309 0 1.032521 0
70
+ H H22 1 0.92752623 0.59153479 0.39890542 1 0 0.091896 0 0.94746 0 0 0.100917 0 1.009238 0 0 0.103987 0 1.005816 0 0 0.121449 0.098561 0 1.011864 0
71
+ H H23 1 0.07247757 0.40845371 0.60109942 1 0 0.091983 0 0.947385 0 0 0.100886 0 1.009282 0 0 0.103977 0 1.005833 0 0 0.121432 0.098532 0 1.011908 0
72
+ H H24 1 0.12815130 0.31333662 0.44935997 1 0 0.105087 0 0.953077 0 0 0.112729 0 1.019107 0 0 0.116424 0 1.016111 0 0 0.105859 0.110006 0 1.021401 0
73
+ H H25 1 0.87184350 0.68665758 0.55064737 1 0 0.10506 0 0.953217 0 0 0.112692 0 1.019258 0 0 0.116392 0 1.016262 0 0 0.105853 0.109972 0 1.021548 0
74
+ H H26 1 0.61288658 0.25086329 0.20700920 1 0 0.1194 0 0.934317 0 0 0.129231 0 0.992196 0 0 0.133149 0 0.989401 0 0 0.111326 0.126413 0 0.994261 0
75
+ H H27 1 0.38711498 0.74913727 0.79299240 1 0 0.119364 0 0.934415 0 0 0.129218 0 0.99227 0 0 0.133135 0 0.989476 0 0 0.111311 0.126401 0 0.99434 0
76
+ H H28 1 0.54554406 0.73205506 0.20997470 1 0 0.11033 0 0.935734 0 0 0.120148 0 0.991959 0 0 0.124165 0 0.989311 0 0 0.109056 0.117252 0 0.993949 0
77
+ H H29 1 0.45446754 0.26795725 0.79004002 1 0 0.11029 0 0.935647 0 0 0.120154 0 0.991836 0 0 0.124172 0 0.989185 0 0 0.109057 0.117255 0 0.993831 0
78
+ C C30 1 0.43046824 0.36556088 0.39004203 1 0 0.661603 0 3.880681 0 0 0.609634 0 4.171544 0 0 0.645335 0 4.163631 0 0 0.217025 0.585472 0 4.176069 0
79
+ C C31 1 0.56952673 0.63444224 0.60995322 1 0 0.661339 0 3.880401 0 0 0.609518 0 4.171086 0 0 0.645219 0 4.163174 0 0 0.217007 0.585359 0 4.175608 0
80
+ C C32 1 0.34442909 0.49680058 0.07447448 1 0 0.043418 0 3.785389 0 0 0.059387 0 4.013379 0 0 0.057644 0 4.037728 0 0 -0.004777 0.060592 0 3.996695 0
81
+ C C33 1 0.65557428 0.50319912 0.92553010 1 0 0.043644 0 3.785283 0 0 0.059594 0 4.013255 0 0 0.057851 0 4.0376 0 0 -0.004706 0.060795 0 3.996573 0
82
+ C C34 1 0.08290386 0.42916984 0.13734010 1 0 -0.16337 0 3.710571 0 0 -0.183533 0 3.96346 0 0 -0.192455 0 3.985546 0 0 -0.079777 -0.177791 0 3.948616 0
83
+ C C35 1 0.91709884 0.57083073 0.86265892 1 0 -0.163455 0 3.710598 0 0 -0.183655 0 3.963511 0 0 -0.192584 0 3.985594 0 0 -0.079777 -0.177919 0 3.948675 0
84
+ C C36 1 0.93678515 0.42490536 0.21696541 1 0 0.130823 0 3.701133 0 0 0.09905 0 3.954817 0 0 0.106867 0 3.973053 0 0 0.050892 0.094102 0 3.94239 0
85
+ C C37 1 0.06320958 0.57509611 0.78303484 1 0 0.130923 0 3.701055 0 0 0.099166 0 3.954738 0 0 0.106987 0 3.972974 0 0 0.050925 0.094208 0 3.942322 0
86
+ C C38 1 0.12253790 0.55506652 0.24750324 1 0 -0.151345 0 3.699479 0 0 -0.168855 0 3.943454 0 0 -0.1774 0 3.96527 0 0 -0.07908 -0.163414 0 3.928891 0
87
+ C C39 1 0.87746910 0.44492591 0.75250306 1 0 -0.151066 0 3.699324 0 0 -0.168524 0 3.943235 0 0 -0.177065 0 3.965062 0 0 -0.078965 -0.163082 0 3.928666 0
88
+ C C40 1 0.15169068 0.21219827 0.31826989 1 0 -0.079762 0 3.760547 0 0 -0.102432 0 4.014814 0 0 -0.104276 0 4.036707 0 0 -0.084165 -0.101091 0 3.999853 0
89
+ C C41 1 0.84830562 0.78779683 0.68172435 1 0 -0.079835 0 3.760558 0 0 -0.102503 0 4.014867 0 0 -0.104347 0 4.036759 0 0 -0.084213 -0.101162 0 3.9999 0
90
+ C C42 1 0.34581831 0.67066222 0.38918588 1 0 0.648134 0 3.904498 0 0 0.596468 0 4.199389 0 0 0.631852 0 4.191207 0 0 0.210225 0.572506 0 4.204138 0
91
+ C C43 1 0.65417217 0.32934810 0.61081576 1 0 0.64799 0 3.904562 0 0 0.59636 0 4.199312 0 0 0.631743 0 4.191135 0 0 0.210095 0.5724 0 4.204062 0
92
+ C C44 1 0.08723562 0.95005153 0.29723582 1 0 -0.072125 0 3.745727 0 0 -0.093914 0 3.992444 0 0 -0.095511 0 4.013943 0 0 -0.07953 -0.092762 0 3.977769 0
93
+ C C45 1 0.91276312 0.04994598 0.70275459 1 0 -0.072149 0 3.746019 0 0 -0.093945 0 3.992729 0 0 -0.095539 0 4.014233 0 0 -0.079593 -0.092787 0 3.978044 0
94
+ C C46 1 0.25725306 0.16686133 0.21959825 1 0 -0.107659 0 3.75814 0 0 -0.086678 0 4.009458 0 0 -0.092802 0 4.0347 0 0 -0.021096 -0.082449 0 3.992294 0
95
+ C C47 1 0.74274059 0.83314108 0.78038852 1 0 -0.107716 0 3.758056 0 0 -0.086746 0 4.009399 0 0 -0.092864 0 4.034638 0 0 -0.021133 -0.082511 0 3.992226 0
96
+ C C48 1 0.37750280 0.89124091 0.17444086 1 0 -0.069235 0 3.718774 0 0 -0.090395 0 3.96371 0 0 -0.091728 0 3.984432 0 0 -0.076757 -0.089377 0 3.949548 0
97
+ C C49 1 0.62251917 0.10876493 0.82556562 1 0 -0.0695 0 3.7188 0 0 -0.090721 0 3.96377 0 0 -0.092053 0 3.98449 0 0 -0.07692 -0.089705 0 3.94961 0
98
+ C C50 1 0.12955266 0.85216320 0.35508789 1 0 -0.063718 0 3.720669 0 0 -0.08537 0 3.964562 0 0 -0.086278 0 3.984969 0 0 -0.078486 -0.084648 0 3.950729 0
99
+ C C51 1 0.87045165 0.14783825 0.64490041 1 0 -0.063715 0 3.720644 0 0 -0.085433 0 3.964459 0 0 -0.086356 0 3.984862 0 0 -0.078469 -0.084717 0 3.950629 0
100
+ C C52 1 0.21256917 0.96861133 0.20801659 1 0 -0.091105 0 3.73526 0 0 -0.069314 0 3.983707 0 0 -0.075005 0 4.008047 0 0 -0.016479 -0.065419 0 3.967227 0
101
+ C C53 1 0.78744043 0.03138759 0.79197747 1 0 -0.091059 0 3.735323 0 0 -0.069184 0 3.983637 0 0 -0.074877 0 4.007975 0 0 -0.016395 -0.065286 0 3.967144 0
102
+ C C54 1 0.42447232 0.17810792 0.17927427 1 0 -0.067328 0 3.724999 0 0 -0.088113 0 3.971338 0 0 -0.0892 0 3.991882 0 0 -0.077414 -0.087282 0 3.957285 0
103
+ C C55 1 0.57552593 0.82189186 0.82072955 1 0 -0.067294 0 3.72484 0 0 -0.088076 0 3.971193 0 0 -0.089163 0 3.991734 0 0 -0.077381 -0.087243 0 3.957144 0
104
+ C C56 1 0.48060716 0.51790239 0.11072225 1 0 -0.093576 0 3.714027 0 0 -0.114552 0 3.962391 0 0 -0.117205 0 3.984198 0 0 -0.084037 -0.112639 0 3.947497 0
105
+ C C57 1 0.51939787 0.48209650 0.88928214 1 0 -0.093766 0 3.713987 0 0 -0.114745 0 3.962364 0 0 -0.1174 0 3.984174 0 0 -0.084074 -0.112826 0 3.947462 0
106
+ C C58 1 0.29523165 0.77414754 0.32388237 1 0 -0.05706 0 3.737471 0 0 -0.03452 0 3.97026 0 0 -0.041432 0 3.992705 0 0 -0.013248 -0.030007 0 3.955126 0
107
+ C C59 1 0.70477039 0.22586019 0.67612322 1 0 -0.057153 0 3.737422 0 0 -0.034332 0 3.969789 0 0 -0.041251 0 3.992246 0 0 -0.013185 -0.02982 0 3.954651 0
108
+ C C60 1 0.63322276 0.52145899 0.03706612 1 0 -0.098027 0 3.740403 0 0 -0.115986 0 3.983494 0 0 -0.118552 0 4.005045 0 0 -0.084556 -0.114079 0 3.96871 0
109
+ C C61 1 0.36678080 0.47853512 0.96293820 1 0 -0.098012 0 3.740408 0 0 -0.115971 0 3.983512 0 0 -0.118545 0 4.005061 0 0 -0.084595 -0.114064 0 3.968724 0
110
+ C C62 1 0.18239956 0.49383959 0.15250069 1 0 0.107074 0 3.771257 0 0 0.117663 0 4.002501 0 0 0.123488 0 4.024743 0 0 0.017697 0.113952 0 3.987349 0
111
+ C C63 1 0.81760886 0.50615522 0.84750674 1 0 0.106892 0 3.771277 0 0 0.117545 0 4.002441 0 0 0.123373 0 4.024682 0 0 0.017627 0.113841 0 3.98729 0
112
+ C C64 1 0.97574250 0.54670450 0.32344651 1 0 0.144892 0 3.677984 0 0 0.112536 0 3.926543 0 0 0.120676 0 3.943665 0 0 0.052414 0.10735 0 3.914919 0
113
+ C C65 1 0.02426142 0.45328880 0.67655703 1 0 0.144622 0 3.67801 0 0 0.112342 0 3.926575 0 0 0.120469 0 3.943693 0 0 0.052371 0.107153 0 3.914952 0
114
+ C C66 1 0.21174363 0.27400198 0.37471648 1 0 -0.058981 0 3.71844 0 0 -0.085323 0 3.970104 0 0 -0.085797 0 3.990421 0 0 -0.080177 -0.084881 0 3.956333 0
115
+ C C67 1 0.78824628 0.72599152 0.62528695 1 0 -0.058894 0 3.718768 0 0 -0.085222 0 3.970382 0 0 -0.085702 0 3.990705 0 0 -0.080125 -0.084781 0 3.956605 0
116
+ C C68 1 0.48374049 0.23996348 0.23691816 1 0 -0.05117 0 3.683622 0 0 -0.075576 0 3.930602 0 0 -0.075925 0 3.949789 0 0 -0.072966 -0.075265 0 3.917609 0
117
+ C C69 1 0.51625136 0.76003881 0.76308328 1 0 -0.051133 0 3.683519 0 0 -0.07558 0 3.930528 0 0 -0.075925 0 3.949711 0 0 -0.072935 -0.075274 0 3.917542 0
118
+ C C70 1 0.41756394 0.79368981 0.23286805 1 0 -0.052929 0 3.704412 0 0 -0.075748 0 3.949884 0 0 -0.076386 0 3.969428 0 0 -0.07586 -0.075246 0 3.936635 0
119
+ C C71 1 0.58245337 0.20631287 0.76714112 1 0 -0.052817 0 3.704261 0 0 -0.075765 0 3.949671 0 0 -0.076402 0 3.96922 0 0 -0.075854 -0.075263 0 3.93642 0
120
+ C C72 1 0.37570609 0.29026531 0.33324562 1 0 -0.05457 0 3.726195 0 0 -0.031321 0 3.95836 0 0 -0.038355 0 3.981054 0 0 -0.011047 -0.026752 0 3.943082 0
121
+ C C73 1 0.62428698 0.70972973 0.66676033 1 0 -0.054434 0 3.726504 0 0 -0.031204 0 3.958617 0 0 -0.038239 0 3.981315 0 0 -0.011024 -0.026636 0 3.943336 0
122
+ S S74 1 0.16921111 0.09828664 0.14214386 1 0 1.051235 0 5.268509 0 0 0.98231 0 5.7666 0 0 1.022147 0 5.752178 0 0 0.468178 0.954351 0 5.776727 0
123
+ S S75 1 0.83078074 0.90171566 0.85785757 1 0 1.051559 0 5.268341 0 0 0.982663 0 5.766353 0 0 1.02249 0 5.751945 0 0 0.468327 0.954691 0 5.776501 0
124
+ N N76 1 0.88471606 0.48185959 0.30922429 1 0 -0.321693 0 3.285894 0 0 -0.236725 0 3.55639 0 0 -0.25742 0 3.571278 0 0 -0.333606 -0.222831 0 3.546104 0
125
+ N N77 1 0.11527994 0.51814186 0.69077575 1 0 -0.321666 0 3.285804 0 0 -0.236696 0 3.556262 0 0 -0.257394 0 3.571155 0 0 -0.333617 -0.222798 0 3.545976 0
126
+ O O78 1 0.23313274 0.65575348 0.47255010 1 0 -0.618092 0 2.028081 0 0 -0.555949 0 2.287075 0 0 -0.584686 0 2.274725 0 0 -0.313275 -0.535959 0 2.29482 0
127
+ O O79 1 0.76685825 0.34425529 0.52744604 1 0 -0.618114 0 2.028039 0 0 -0.555997 0 2.287018 0 0 -0.584738 0 2.274674 0 0 -0.313298 -0.536007 0 2.29477 0
128
+ O O80 1 0.31630704 0.41756836 0.46938778 1 0 -0.64264 0 2.104762 0 0 -0.57681 0 2.370216 0 0 -0.606277 0 2.357396 0 0 -0.311816 -0.556251 0 2.378171 0
129
+ O O81 1 0.68368276 0.58243968 0.53060225 1 0 -0.642496 0 2.104895 0 0 -0.576775 0 2.370367 0 0 -0.606237 0 2.357544 0 0 -0.311774 -0.556221 0 2.378329 0
130
+ O O82 1 0.58440902 0.37322468 0.35371077 1 0 -0.619101 0 2.062712 0 0 -0.553828 0 2.320903 0 0 -0.582257 0 2.307661 0 0 -0.310323 -0.534115 0 2.329304 0
131
+ O O83 1 0.41556749 0.62678099 0.64629524 1 0 -0.619049 0 2.062087 0 0 -0.553849 0 2.320225 0 0 -0.582279 0 2.306982 0 0 -0.310368 -0.534137 0 2.328625 0
132
+ O O84 1 0.49950979 0.60535975 0.35565439 1 0 -0.643739 0 2.107302 0 0 -0.581939 0 2.37236 0 0 -0.609927 0 2.35891 0 0 -0.314922 -0.562511 0 2.380942 0
133
+ O O85 1 0.50047978 0.39464253 0.64435220 1 0 -0.643507 0 2.107108 0 0 -0.581832 0 2.372183 0 0 -0.60982 0 2.358738 0 0 -0.314764 -0.56241 0 2.380767 0
134
+ O O86 1 0.27440192 0.08777005 0.03153351 1 0 -0.575503 0 1.920099 0 0 -0.537047 0 2.151398 0 0 -0.555509 0 2.139053 0 0 -0.319307 -0.52395 0 2.159568 0
135
+ O O87 1 0.72561430 0.91222074 0.96846347 1 0 -0.575542 0 1.920468 0 0 -0.537104 0 2.15178 0 0 -0.555563 0 2.139431 0 0 -0.319399 -0.524007 0 2.159967 0
136
+ O O88 1 0.97896696 0.15049756 0.16155493 1 0 -0.575523 0 1.900607 0 0 -0.537373 0 2.127971 0 0 -0.555867 0 2.115843 0 0 -0.321132 -0.524246 0 2.135987 0
137
+ O O89 1 0.02104839 0.84949897 0.83842886 1 0 -0.575727 0 1.900438 0 0 -0.537597 0 2.127784 0 0 -0.55609 0 2.115655 0 0 -0.321158 -0.52446 0 2.135802 0
qmof_database/relaxed_structures/qmof-30b35a0.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C15(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.83483736
5
+ _cell_length_b 10.96348067
6
+ _cell_length_c 13.98006731
7
+ _cell_angle_alpha 93.56438679
8
+ _cell_angle_beta 97.65686403
9
+ _cell_angle_gamma 87.23617176
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C15(NO)4
12
+ _chemical_formula_sum 'Zn2 H24 C30 N8 O8'
13
+ _cell_volume 1489.84164889
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 0.34835939 0.48299396 0.49959207 1 1.310882 0 0.68576 0.868612 0 2.310743 0
35
+ Zn Zn1 1 0.64877145 0.46910859 0.51098454 1 1.300128 0 0.688171 0.839582 0 2.400569 0
36
+ H H2 1 0.34667380 0.44938224 0.98217320 1 0.109594 0 0.120976 0.122209 0 0.958269 0
37
+ H H3 1 0.18174593 0.81309647 0.66198506 1 0.059269 0 0.102438 0.105198 0 0.97754 0
38
+ H H4 1 0.26170823 0.71561747 0.57695569 1 0.1335 0 0.106694 0.121078 0 1.051339 0
39
+ H H5 1 0.32114034 0.70868626 0.70207805 1 0.079558 0 0.103889 0.121286 0 0.991304 0
40
+ H H6 1 0.19434855 0.47227679 0.24823692 1 0.454312 0 0.280194 0.230559 0 1.016298 0
41
+ H H7 1 0.07855332 0.65039451 0.18973645 1 0.059399 0 0.100751 0.114846 0 0.986332 0
42
+ H H8 1 0.07999390 0.65981464 0.31757892 1 0.000914 0 0.076792 0.069775 0 1.023803 0
43
+ H H9 1 0.92969800 0.61398788 0.24006701 1 0.003091 0 0.095999 0.101899 0 0.992724 0
44
+ H H10 1 0.70342078 0.03589850 0.70859737 1 0.388456 0 0.296549 0.235925 0 0.952023 0
45
+ H H11 1 0.87512419 0.07338872 0.60549093 1 0.025051 0 0.080006 0.07823 0 1.014397 0
46
+ H H12 1 0.85529804 0.19654434 0.69411719 1 0.020254 0 0.096794 0.106448 0 0.982916 0
47
+ H H13 1 0.11771508 0.32249406 0.32528312 1 0.077548 0 0.110956 0.070394 0 1.020371 0
48
+ H H14 1 0.77754252 0.20856236 0.57255787 1 0.105452 0 0.100248 0.125731 0 1.03565 0
49
+ H H15 1 0.33287655 0.20527269 0.32095783 1 0.421546 0 0.291979 0.24927 0 0.976297 0
50
+ H H16 1 0.08912313 0.15541612 0.23595273 1 0.042464 0 0.087091 0.084515 0 1.022752 0
51
+ H H17 1 0.18185486 0.03435538 0.17797297 1 0.052729 0 0.098703 0.111884 0 0.998003 0
52
+ H H18 1 0.21986168 0.18888872 0.16555779 1 0.047993 0 0.108783 0.125176 0 0.971028 0
53
+ H H19 1 0.82767455 0.43905516 0.27724832 1 0.082043 0 0.104913 0.133825 0 0.987564 0
54
+ H H20 1 0.87224208 0.28973129 0.32062525 1 0.079317 0 0.104142 0.132396 0 0.981536 0
55
+ H H21 1 0.64278247 0.53845578 0.03015072 1 0.142431 0 0.123314 0.125786 0 0.953579 0
56
+ H H22 1 0.66684813 0.85980081 0.61656137 1 0.079745 0 0.105334 0.114862 0 1.005145 0
57
+ H H23 1 0.18582439 0.86522224 0.38591201 1 0.118722 0 0.121434 0.118924 0 0.954038 0
58
+ H H24 1 0.88209374 0.54896126 0.64652545 1 0.153115 0 0.12822 0.116771 0 0.999962 0
59
+ H H25 1 0.07311097 0.64304413 0.71032532 1 0.439742 0 0.329184 0.268122 0 0.91664 0
60
+ C C26 1 0.47667960 0.24561498 0.51985310 1 1.586055 0 0.224148 0.619822 0 4.156983 0
61
+ C C27 1 0.27138763 0.05613199 0.37949941 1 0.476589 0 0.127633 0.189015 0 3.89089 0
62
+ C C28 1 0.92031157 0.44150457 0.42992152 1 0.488399 0 0.114241 0.167117 0 3.921458 0
63
+ C C29 1 0.47782610 0.45149597 0.31831184 1 1.696659 0 0.222419 0.662264 0 4.245575 0
64
+ C C30 1 0.93255757 0.52397067 0.58271754 1 0.525689 0 0.055768 -0.050877 0 3.847144 0
65
+ C C31 1 0.07049354 0.55736193 0.58000715 1 0.957348 0 0.24213 0.335089 0 4.028767 0
66
+ C C32 1 0.05665470 0.46548257 0.42915585 1 0.515661 0 0.121206 0.120421 0 3.866427 0
67
+ C C33 1 0.05680599 0.40885680 0.32482727 1 0.398291 0 0.019279 0.079607 0 3.869946 0
68
+ C C34 1 0.89859787 0.38634133 0.32795756 1 -0.027912 0 -0.147604 -0.286831 0 3.831379 0
69
+ C C35 1 0.50426723 0.70825486 0.49728436 1 1.574936 0 0.21795 0.599993 0 4.175387 0
70
+ C C36 1 0.54606839 0.49986487 0.69320835 1 1.671709 0 0.219081 0.661067 0 4.255138 0
71
+ C C37 1 0.46201129 0.45581711 0.21461174 1 -0.02161 0 -0.038096 -0.192182 0 3.940295 0
72
+ C C38 1 0.54697853 0.51063452 0.79677851 1 0.113284 0 -0.039498 -0.185902 0 3.94764 0
73
+ C C39 1 0.54846565 0.51203972 0.98452038 1 0.003801 0 -0.055303 -0.038846 0 4.042129 0
74
+ C C40 1 0.44172642 0.47495233 0.02720150 1 0.146707 0 -0.057618 -0.048513 0 4.046608 0
75
+ C C41 1 0.45049971 0.46551762 0.12736560 1 -0.32159 0 -0.023118 0.012429 0 4.138963 0
76
+ C C42 1 0.54556141 0.51363046 0.88409579 1 -0.384321 0 -0.031984 -0.007395 0 4.157722 0
77
+ C C43 1 0.22963073 0.72170600 0.64914897 1 0.223398 0 -0.136673 -0.213487 0 3.928772 0
78
+ C C44 1 0.04255800 0.60683118 0.24977633 1 0.300083 0 -0.151222 -0.213631 0 4.009748 0
79
+ C C45 1 0.80378003 0.14579448 0.63038597 1 0.246677 0 -0.152644 -0.21944 0 3.960542 0
80
+ C C46 1 0.31030737 0.85299552 0.27565022 1 0.868665 0 0.181655 0.283943 0 3.973977 0
81
+ C C47 1 0.19094843 0.12489889 0.21591190 1 0.259282 0 -0.146871 -0.220842 0 3.976177 0
82
+ C C48 1 0.39313063 0.04066521 0.45891757 1 0.02687 0 -0.003711 -0.028456 0 3.947139 0
83
+ C C49 1 0.14200086 0.09769794 0.41669140 1 0.863089 0 0.175848 0.192359 0 3.93127 0
84
+ C C50 1 0.48532274 0.10922973 0.52180012 1 0.032046 0 -0.000237 -0.104189 0 3.871585 0
85
+ C C51 1 0.58548334 0.04017888 0.58195103 1 0.407057 0 0.105062 0.217307 0 3.984984 0
86
+ C C52 1 0.58736530 0.91120236 0.57172506 1 -0.015927 0 -0.086146 -0.197143 0 3.928578 0
87
+ C C53 1 0.49524185 0.84437951 0.50561143 1 0.033467 0 -0.01103 -0.038196 0 3.991023 0
88
+ C C54 1 0.39681227 0.91419861 0.44991855 1 -0.082065 0 -0.008603 0.019122 0 3.942589 0
89
+ C C55 1 0.27851372 0.90634873 0.36798163 1 0.114741 0 -0.035519 -0.108308 0 3.848881 0
90
+ N N56 1 0.85661781 0.46648129 0.50846827 1 -1.237685 0 -0.299223 -0.175562 0 3.526714 0
91
+ N N57 1 0.13819073 0.51999215 0.50266626 1 -1.221544 0 -0.310082 -0.311341 0 3.390097 0
92
+ N N58 1 0.13050478 0.62874574 0.65523659 1 -1.176897 0 -0.419682 -0.278499 0 3.563404 0
93
+ N N59 1 0.09039629 0.47871761 0.24808880 1 -1.112528 0 -0.494465 -0.351048 0 3.457016 0
94
+ N N60 1 0.67733972 0.09650300 0.65612546 1 -1.08719 0 -0.467028 -0.337954 0 3.445743 0
95
+ N N61 1 0.33423520 0.80741222 0.20179078 1 -1.145115 0 -0.319635 -0.386267 0 2.698003 0
96
+ N N62 1 0.29994632 0.11999226 0.29799296 1 -1.079524 0 -0.46789 -0.359293 0 3.42187 0
97
+ N N63 1 0.03733658 0.13214593 0.44146855 1 -1.158031 0 -0.307916 -0.354956 0 2.769464 0
98
+ O O64 1 0.35896686 0.29835847 0.52268733 1 -1.148997 0 -0.311437 -0.53446 0 2.261358 0
99
+ O O65 1 0.58687179 0.29621230 0.50960849 1 -1.170305 0 -0.303173 -0.537689 0 2.388279 0
100
+ O O66 1 0.37143153 0.42557285 0.35584039 1 -1.164379 0 -0.30686 -0.557852 0 2.293206 0
101
+ O O67 1 0.59553012 0.47452133 0.36311078 1 -1.134402 0 -0.299006 -0.522872 0 2.283269 0
102
+ O O68 1 0.39291597 0.65544202 0.46493402 1 -1.169921 0 -0.316319 -0.564453 0 2.344135 0
103
+ O O69 1 0.61957841 0.65582072 0.52418712 1 -1.154036 0 -0.311842 -0.538174 0 2.324478 0
104
+ O O70 1 0.42900560 0.51428606 0.64280488 1 -1.162723 0 -0.30804 -0.555569 0 2.332235 0
105
+ O O71 1 0.66080140 0.47732216 0.66196237 1 -1.141053 0 -0.307257 -0.532635 0 2.255747 0
qmof_database/relaxed_structures/qmof-30dfda8.cif ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H33C53N16Cl5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.78218363
5
+ _cell_length_b 15.86447631
6
+ _cell_length_c 17.82345157
7
+ _cell_angle_alpha 109.42412572
8
+ _cell_angle_beta 105.06848832
9
+ _cell_angle_gamma 110.02610253
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H33C53N16Cl5
12
+ _chemical_formula_sum 'Zn4 H33 C53 N16 Cl5'
13
+ _cell_volume 3584.90000276
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 0.12581367 0.12416441 0.49975283 1 1.192574 0 0.743495 0.637785 0 2.42408 0
35
+ Zn Zn1 1 0.87645186 0.86727162 0.49681260 1 1.190343 0 0.744922 0.614927 0 2.459494 0
36
+ Zn Zn2 1 0.00535281 0.87319801 0.38122608 1 1.200592 0 0.746132 0.627781 0 2.458806 0
37
+ Zn Zn3 1 0.99919957 0.11813825 0.62262559 1 1.200731 0 0.745949 0.659577 0 2.34407 0
38
+ H H4 1 0.66753345 0.81623405 0.52283157 1 0.11192 0 0.124318 0.114861 0 0.992104 0
39
+ H H5 1 0.84528890 0.84984531 0.20805572 1 0.112172 0 0.124394 0.116668 0 0.990866 0
40
+ H H6 1 0.68436469 0.86941141 0.37182901 1 0.106843 0 0.12517 0.117333 0 0.991607 0
41
+ H H7 1 0.98401258 0.13339168 0.34226935 1 0.110527 0 0.122881 0.118496 0 0.99123 0
42
+ H H8 1 0.81937983 0.14127003 0.68680246 1 0.101055 0 0.124923 0.115139 0 0.991064 0
43
+ H H9 1 0.30577126 0.36348592 0.62166203 1 0.109799 0 0.12145 0.113142 0 1.005035 0
44
+ H H10 1 0.15469473 0.81614066 0.48406001 1 0.095519 0 0.125243 0.117349 0 0.990665 0
45
+ H H11 1 0.00029394 0.79994289 0.61672544 1 0.117346 0 0.125359 0.120534 0 0.991397 0
46
+ H H12 1 0.17032252 0.34359083 0.80172252 1 0.107278 0 0.121168 0.112451 0 0.990673 0
47
+ H H13 1 0.98227812 0.63623604 0.31751519 1 0.101423 0 0.125376 0.116507 0 0.986302 0
48
+ H H14 1 0.19835976 0.09568386 0.03411043 1 0.070572 0 0.112961 0.117898 0 0.967036 0
49
+ H H15 1 0.12754712 0.86619566 0.96550091 1 0.066255 0 0.114575 0.119731 0 0.964627 0
50
+ H H16 1 0.37223132 0.40207872 0.41501733 1 0.023858 0 0.086726 0.111455 0 1.004418 0
51
+ H H17 1 0.34691111 0.40835618 0.50729254 1 0.002624 0 0.083991 0.107135 0 1.01269 0
52
+ H H18 1 0.45960837 0.40966296 0.50629049 1 0.047311 0 0.089363 0.117839 0 1.00767 0
53
+ H H19 1 0.33814177 0.23710463 0.47593714 1 0.037516 0 0.081597 0.065226 0 1.004639 0
54
+ H H20 1 0.36451346 0.23059110 0.38463454 1 0.035639 0 0.094896 0.089092 0 0.963511 0
55
+ H H21 1 0.20734325 0.23058404 0.31031095 1 0.056425 0 0.103524 0.112347 0 0.961753 0
56
+ H H22 1 0.18285364 0.24874067 0.40416372 1 0.027804 0 0.09453 0.08934 0 0.992298 0
57
+ H H23 1 0.62414095 0.49800460 0.49434349 1 0.010652 0 0.087393 0.112667 0 1.001576 0
58
+ H H24 1 0.62525923 0.61666520 0.52130114 1 0.028745 0 0.083784 0.10741 0 1.006974 0
59
+ H H25 1 0.53176984 0.50831303 0.42175944 1 0.03189 0 0.088373 0.11484 0 1.013577 0
60
+ H H26 1 0.66102185 0.61864818 0.39083478 1 0.008857 0 0.086355 0.07184 0 0.981646 0
61
+ H H27 1 0.65969025 0.50077950 0.36430556 1 0.038715 0 0.094846 0.0877 0 0.964098 0
62
+ H H28 1 0.80549665 0.57729999 0.50808821 1 0.046317 0 0.102182 0.110151 0 0.965295 0
63
+ H H29 1 0.80576452 0.69540656 0.53707800 1 0.013604 0 0.09242 0.084496 0 0.99853 0
64
+ H H30 1 0.90581980 0.44197683 0.68910735 1 0.021642 0 0.084801 0.110149 0 1.002471 0
65
+ H H31 1 0.97418984 0.40241154 0.75303574 1 0.000666 0 0.07973 0.100718 0 1.012574 0
66
+ H H32 1 0.03764026 0.51276033 0.74452689 1 0.029228 0 0.090785 0.120181 0 0.994868 0
67
+ H H33 1 0.05458873 0.36940404 0.64909375 1 0.008164 0 0.083446 0.07474 0 1.01537 0
68
+ H H34 1 0.98742264 0.40799852 0.58469458 1 0.022103 0 0.091288 0.086546 0 0.981699 0
69
+ H H35 1 0.82789263 0.26376453 0.54336241 1 0.0626 0 0.101926 0.109503 0 0.961862 0
70
+ H H36 1 0.88676910 0.22886400 0.61765142 1 0.012349 0 0.089116 0.079604 0 1.025568 0
71
+ C C37 1 0.16349450 0.10177311 0.33220728 1 0.427392 0 0.103908 0.172783 0 3.970867 0
72
+ C C38 1 0.71975447 0.89663582 0.56095946 1 0.447213 0 0.017606 -0.05119 0 3.959851 0
73
+ C C39 1 0.82095217 0.85950552 0.26056294 1 0.458162 0 0.026096 -0.028065 0 3.912921 0
74
+ C C40 1 0.91891654 0.20014939 0.50567645 1 0.466107 0 0.105937 0.179585 0 3.934326 0
75
+ C C41 1 0.73805526 0.86921925 0.34420000 1 0.415726 0 0.022432 -0.036334 0 3.912231 0
76
+ C C42 1 0.96573238 0.14731327 0.39835793 1 0.434637 0 0.015187 -0.040736 0 3.949433 0
77
+ C C43 1 0.79768852 0.06295327 0.64479306 1 0.43679 0 0.019444 -0.044472 0 3.955393 0
78
+ C C44 1 0.09128543 0.93398472 0.25841915 1 0.5826 0 0.113089 0.176336 0 4.120627 0
79
+ C C45 1 0.14144244 0.02210054 0.25160914 1 0.141023 0 -0.030961 -0.073526 0 4.174978 0
80
+ C C46 1 0.70479165 0.97650503 0.60939653 1 0.103541 0 -0.027369 0.037379 0 4.210196 0
81
+ C C47 1 0.72682946 0.84715590 0.25757085 1 0.149424 0 -0.023162 0.035703 0 4.179539 0
82
+ C C48 1 0.92275527 0.20802657 0.42933856 1 0.101029 0 -0.028874 -0.026299 0 4.178192 0
83
+ C C49 1 0.25850056 0.34235398 0.65388621 1 0.421264 0 0.017688 -0.046313 0 3.969765 0
84
+ C C50 1 0.85271859 0.65083339 0.43535521 1 0.441797 0 0.099738 0.159612 0 3.973982 0
85
+ C C51 1 0.18325583 0.89770794 0.51404838 1 0.452926 0 0.021003 -0.027121 0 3.925161 0
86
+ C C52 1 0.09990304 0.04529884 0.73849973 1 0.596434 0 0.117096 0.181714 0 4.065222 0
87
+ C C53 1 0.02818715 0.88139946 0.64833954 1 0.401063 0 0.020874 -0.032284 0 3.92001 0
88
+ C C54 1 0.27285842 0.06459633 0.58727468 1 0.610703 0 0.117585 0.182726 0 4.064406 0
89
+ C C55 1 0.18926246 0.33151719 0.74607703 1 0.465619 0 0.02297 -0.03396 0 3.966341 0
90
+ C C56 1 0.94201154 0.65231640 0.35665646 1 0.427113 0 0.018404 -0.045306 0 3.978897 0
91
+ C C57 1 0.27134268 0.39709024 0.74012519 1 0.176601 0 -0.02736 0.033872 0 4.194746 0
92
+ C C58 1 0.89070856 0.59254887 0.38961773 1 0.115773 0 -0.030735 -0.025607 0 4.192411 0
93
+ C C59 1 0.28160357 0.97496408 0.57081308 1 0.152367 0 -0.028445 -0.021368 0 4.188069 0
94
+ C C60 1 0.08843378 0.95234642 0.73753672 1 0.210688 0 -0.027094 -0.006784 0 4.178071 0
95
+ C C61 1 0.89983200 0.27347970 0.40152279 1 -0.385081 0 -0.031956 -0.062965 0 4.103569 0
96
+ C C62 1 0.88788474 0.34140815 0.38968536 1 0.155232 0 -0.054515 -0.062077 0 4.336108 0
97
+ C C63 1 0.88268434 0.42206039 0.38345525 1 -0.047909 0 -0.05345 -0.054938 0 4.344438 0
98
+ C C64 1 0.88366156 0.49994446 0.38367703 1 -0.14243 0 -0.04025 -0.077696 0 4.125689 0
99
+ C C65 1 0.61667008 0.97196852 0.61535365 1 -0.148947 0 -0.034654 -0.0786 0 4.096958 0
100
+ C C66 1 0.53757642 0.96884974 0.61454597 1 -0.037445 0 -0.050427 -0.049138 0 4.326419 0
101
+ C C67 1 0.44999601 0.96782409 0.60743568 1 -0.208948 0 -0.046136 -0.041048 0 4.315049 0
102
+ C C68 1 0.36984343 0.96818108 0.59477121 1 0.018956 0 -0.037807 -0.069473 0 4.105633 0
103
+ C C69 1 0.64067731 0.80618016 0.18141390 1 -0.214991 0 -0.030908 -0.040041 0 4.097961 0
104
+ C C70 1 0.48677332 0.68951544 0.02987427 1 0.192259 0 0.009875 0.10118 0 4.122717 0
105
+ C C71 1 0.49247734 0.65054487 0.95093980 1 0.210569 0 0.007053 0.096206 0 4.126721 0
106
+ C C72 1 0.41418933 0.56863917 0.87372813 1 -0.082712 0 -0.065291 -0.129574 0 4.220723 0
107
+ C C73 1 0.56826536 0.75745943 0.11035875 1 -0.039609 0 -0.065866 -0.133081 0 4.214292 0
108
+ C C74 1 0.34848338 0.49084909 0.80822800 1 -0.198482 0 -0.035921 -0.046871 0 4.106483 0
109
+ C C75 1 0.11912390 0.93903813 0.81194345 1 -0.044112 0 -0.057451 -0.105662 0 4.160152 0
110
+ C C76 1 0.14846177 0.93816037 0.96313680 1 0.122673 0 -0.077236 -0.05962 0 4.0828 0
111
+ C C77 1 0.17625886 0.02390684 0.03696543 1 0.098937 0 -0.079524 -0.060933 0 4.095541 0
112
+ C C78 1 0.17182300 0.02508099 0.11458651 1 -0.428734 0 -0.051729 -0.067368 0 4.20408 0
113
+ C C79 1 0.13804082 0.93771009 0.88257213 1 -0.338642 0 -0.04999 -0.060478 0 4.19142 0
114
+ C C80 1 0.16077850 0.02700244 0.18056402 1 0.120261 0 -0.057392 -0.093958 0 4.192755 0
115
+ C C81 1 0.21737344 0.21351486 0.36603304 1 0.028098 0 -0.153549 -0.212335 0 3.97943 0
116
+ C C82 1 0.32902684 0.26112984 0.42428433 1 -0.029758 0 -0.163058 -0.085523 0 3.957727 0
117
+ C C83 1 0.37987974 0.37650151 0.46553424 1 -0.069645 0 -0.24279 -0.35478 0 3.977142 0
118
+ C C84 1 0.78824443 0.62541363 0.48084645 1 0.012373 0 -0.154415 -0.21478 0 3.989977 0
119
+ C C85 1 0.67671402 0.57099475 0.41959005 1 0.002623 0 -0.161593 -0.081665 0 3.959612 0
120
+ C C86 1 0.61086063 0.54725448 0.46674316 1 -0.065792 0 -0.243332 -0.356367 0 3.986076 0
121
+ C C87 1 0.89760440 0.26285813 0.57394517 1 -0.006872 0 -0.153618 -0.210144 0 3.972312 0
122
+ C C88 1 0.98407320 0.37223805 0.62792890 1 0.040367 0 -0.165075 -0.086377 0 3.937219 0
123
+ C C89 1 0.97468962 0.43575109 0.70784970 1 -0.05951 0 -0.244689 -0.353004 0 3.989585 0
124
+ N N90 1 0.12938823 0.06213566 0.38086433 1 -0.792328 0 -0.265051 -0.215004 0 3.499302 0
125
+ N N91 1 0.81301369 0.93306671 0.56707063 1 -0.806832 0 -0.270793 -0.177309 0 3.559651 0
126
+ N N92 1 0.88093087 0.88441269 0.34157791 1 -0.796321 0 -0.279628 -0.18034 0 3.656374 0
127
+ N N93 1 0.95519619 0.13752496 0.51601597 1 -0.803603 0 -0.280634 -0.241826 0 3.586494 0
128
+ N N94 1 0.83060545 0.89044216 0.39307014 1 -0.792174 0 -0.278345 -0.181174 0 3.617064 0
129
+ N N95 1 0.98613999 0.10645669 0.45178919 1 -0.801442 0 -0.290299 -0.210169 0 3.60673 0
130
+ N N96 1 0.86147688 0.03653460 0.61894303 1 -0.790098 0 -0.261644 -0.179897 0 3.522086 0
131
+ N N97 1 0.08445449 0.95801650 0.33525625 1 -0.793885 0 -0.275506 -0.239343 0 3.551397 0
132
+ N N98 1 0.17609524 0.25233838 0.61279480 1 -0.818823 0 -0.270398 -0.182385 0 3.560213 0
133
+ N N99 1 0.88047780 0.73767542 0.42934395 1 -0.793012 0 -0.270217 -0.231342 0 3.507162 0
134
+ N N100 1 0.12343881 0.93883225 0.49760589 1 -0.796141 0 -0.276646 -0.175416 0 3.614348 0
135
+ N N101 1 0.05011611 0.03020227 0.65762950 1 -0.773227 0 -0.278742 -0.247491 0 3.582384 0
136
+ N N102 1 0.00533932 0.92881952 0.60229829 1 -0.78257 0 -0.277874 -0.173462 0 3.620041 0
137
+ N N103 1 0.17826870 0.04194599 0.54308115 1 -0.779079 0 -0.279349 -0.243647 0 3.567783 0
138
+ N N104 1 0.13334162 0.24575720 0.67039287 1 -0.806518 0 -0.267578 -0.189319 0 3.559107 0
139
+ N N105 1 0.93563378 0.73872148 0.38080174 1 -0.806235 0 -0.272604 -0.177643 0 3.577123 0
140
+ Cl Cl106 1 0.16250763 0.16140756 0.82775139 1 -0.177393 0 0.019983 -0.058159 0 1.518794 0
141
+ Cl Cl107 1 0.36601845 0.18576868 0.64984083 1 -0.181724 0 0.023971 -0.050393 0 1.519762 0
142
+ Cl Cl108 1 0.60773721 0.69995983 0.94798126 1 -0.182136 0 -0.020384 -0.072491 0 1.401712 0
143
+ Cl Cl109 1 0.37065330 0.64295867 0.03190370 1 -0.190711 0 -0.024506 -0.077999 0 1.398827 0
144
+ Cl Cl110 1 0.04071169 0.81046503 0.18323319 1 -0.18613 0 0.007485 -0.067579 0 1.461237 0
qmof_database/relaxed_structures/qmof-330556b.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GaH11C9Cl2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.91684313
5
+ _cell_length_b 8.26982014
6
+ _cell_length_c 17.83468457
7
+ _cell_angle_alpha 99.18099217
8
+ _cell_angle_beta 89.99970963
9
+ _cell_angle_gamma 90.00007120
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GaH11C9Cl2
12
+ _chemical_formula_sum 'Ga4 H44 C36 Cl8'
13
+ _cell_volume 1007.09361188
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
+ Ga Ga0 1 0.75000565 0.50701330 0.70532351 1 0 1.033818 0 2.483048 0 0 0.891188 0 2.921212 0 0 0.940384 0 2.883743 0 0 0.312 0.85775 0 2.945707 0
49
+ Ga Ga1 1 0.25000125 0.49298089 0.29468131 1 0 1.033806 0 2.483097 0 0 0.891151 0 2.921296 0 0 0.940346 0 2.883833 0 0 0.311982 0.857724 0 2.945771 0
50
+ Ga Ga2 1 0.25000261 0.61872550 0.77632594 1 0 1.021518 0 2.506186 0 0 0.875958 0 2.947496 0 0 0.925271 0 2.910198 0 0 0.309374 0.841716 0 2.973396 0
51
+ Ga Ga3 1 0.75000285 0.38127734 0.22367619 1 0 1.021646 0 2.506207 0 0 0.876108 0 2.947477 0 0 0.925421 0 2.910188 0 0 0.309408 0.841861 0 2.97338 0
52
+ H H4 1 0.75000287 0.54085450 0.46518799 1 0 0.118307 0 0.937392 0 0 0.141534 0 0.992929 0 0 0.143346 0 0.992459 0 0 0.093277 0.140198 0 0.993319 0
53
+ H H5 1 0.24999825 0.45915194 0.53481779 1 0 0.11838 0 0.93727 0 0 0.14166 0 0.992745 0 0 0.143476 0 0.992278 0 0 0.093327 0.140321 0 0.993133 0
54
+ H H6 1 0.87813453 0.60906119 0.55012380 1 0 0.104884 0 0.975767 0 0 0.124372 0 1.043353 0 0 0.125116 0 1.044434 0 0 0.08328 0.123813 0 1.042623 0
55
+ H H7 1 0.37812656 0.39094405 0.44988275 1 0 0.104825 0 0.975871 0 0 0.12429 0 1.043502 0 0 0.125034 0 1.044584 0 0 0.083223 0.123732 0 1.04277 0
56
+ H H8 1 0.12186515 0.39094643 0.44988431 1 0 0.1049 0 0.975834 0 0 0.124374 0 1.043424 0 0 0.125118 0 1.044507 0 0 0.083294 0.123816 0 1.042694 0
57
+ H H9 1 0.62186444 0.60906115 0.55012350 1 0 0.104894 0 0.975766 0 0 0.12439 0 1.043346 0 0 0.125134 0 1.044427 0 0 0.083281 0.123832 0 1.042613 0
58
+ H H10 1 0.74999425 0.26575511 0.42547240 1 0 0.080989 0 1.005908 0 0 0.087186 0 1.081875 0 0 0.089535 0 1.081396 0 0 0.079865 0.085382 0 1.082491 0
59
+ H H11 1 0.24999531 0.73425388 0.57452853 1 0 0.080927 0 1.005761 0 0 0.087098 0 1.081821 0 0 0.089448 0 1.081338 0 0 0.07984 0.085293 0 1.082435 0
60
+ H H12 1 0.74999365 0.98332174 0.37349383 1 0 0.107633 0 0.944052 0 0 0.131303 0 0.999682 0 0 0.132469 0 0.99944 0 0 0.08267 0.130407 0 0.99989 0
61
+ H H13 1 0.25000169 0.01668002 0.62650037 1 0 0.107542 0 0.94402 0 0 0.131263 0 0.999622 0 0 0.132429 0 0.999377 0 0 0.082657 0.130372 0 0.999824 0
62
+ H H14 1 0.62209960 0.85833099 0.42873676 1 0 0.110482 0 0.974488 0 0 0.1304 0 1.038232 0 0 0.130738 0 1.040529 0 0 0.08699 0.130059 0 1.0368 0
63
+ H H15 1 0.12209985 0.14167315 0.57125901 1 0 0.110528 0 0.97437 0 0 0.130435 0 1.038136 0 0 0.130776 0 1.040424 0 0 0.087025 0.130095 0 1.036701 0
64
+ H H16 1 0.37789863 0.14167566 0.57125838 1 0 0.110535 0 0.974315 0 0 0.130452 0 1.038078 0 0 0.130791 0 1.040367 0 0 0.087007 0.130106 0 1.036654 0
65
+ H H17 1 0.87789115 0.85833473 0.42873567 1 0 0.110562 0 0.974334 0 0 0.130456 0 1.038109 0 0 0.130793 0 1.040405 0 0 0.087039 0.130115 0 1.036678 0
66
+ H H18 1 0.74999663 0.91441381 0.57843340 1 0 0.095559 0 0.951993 0 0 0.10931 0 1.011788 0 0 0.11128 0 1.012203 0 0 0.095563 0.107912 0 1.011613 0
67
+ H H19 1 0.25000305 0.08558310 0.42155762 1 0 0.095552 0 0.952029 0 0 0.109307 0 1.011824 0 0 0.111277 0 1.012238 0 0 0.095569 0.107904 0 1.011647 0
68
+ H H20 1 0.75000454 0.98971483 0.70742880 1 0 0.109812 0 0.976424 0 0 0.127446 0 1.043162 0 0 0.129256 0 1.042604 0 0 0.077941 0.126012 0 1.043711 0
69
+ H H21 1 0.25000092 0.01027468 0.29256444 1 0 0.109878 0 0.976419 0 0 0.127494 0 1.04317 0 0 0.129283 0 1.042633 0 0 0.078008 0.126072 0 1.043704 0
70
+ H H22 1 0.62192796 0.17234197 0.74189411 1 0 0.100042 0 0.977949 0 0 0.119139 0 1.045952 0 0 0.120164 0 1.04614 0 0 0.081386 0.118351 0 1.045874 0
71
+ H H23 1 0.12192451 0.82764254 0.25810180 1 0 0.099984 0 0.978021 0 0 0.119091 0 1.045995 0 0 0.120114 0 1.046182 0 0 0.081339 0.1183 0 1.045923 0
72
+ H H24 1 0.37807605 0.82764257 0.25810267 1 0 0.099982 0 0.978002 0 0 0.119087 0 1.04598 0 0 0.120113 0 1.046165 0 0 0.081347 0.118299 0 1.0459 0
73
+ H H25 1 0.87807806 0.17234702 0.74188920 1 0 0.10006 0 0.977917 0 0 0.119133 0 1.045945 0 0 0.120157 0 1.046134 0 0 0.08135 0.118345 0 1.045866 0
74
+ H H26 1 0.25000400 0.44643349 0.99292001 1 0 0.116249 0 0.942464 0 0 0.139678 0 0.996867 0 0 0.141719 0 0.995985 0 0 0.089253 0.138214 0 0.997464 0
75
+ H H27 1 0.75000435 0.55356691 0.00708137 1 0 0.116244 0 0.942508 0 0 0.139697 0 0.996868 0 0 0.141735 0 0.995998 0 0 0.089255 0.138236 0 0.997464 0
76
+ H H28 1 0.37806296 0.42756600 0.90568954 1 0 0.102605 0 0.968998 0 0 0.121109 0 1.037371 0 0 0.122019 0 1.037914 0 0 0.083002 0.120425 0 1.037022 0
77
+ H H29 1 0.87806078 0.57243200 0.09431140 1 0 0.10268 0 0.969051 0 0 0.121177 0 1.037407 0 0 0.122083 0 1.037962 0 0 0.083037 0.120494 0 1.037057 0
78
+ H H30 1 0.62194249 0.57243074 0.09431044 1 0 0.102669 0 0.96902 0 0 0.121133 0 1.037415 0 0 0.12204 0 1.03797 0 0 0.083015 0.120449 0 1.037066 0
79
+ H H31 1 0.12194034 0.42756346 0.90569128 1 0 0.102619 0 0.969002 0 0 0.121108 0 1.037393 0 0 0.122017 0 1.037937 0 0 0.083003 0.120427 0 1.037041 0
80
+ H H32 1 0.24999130 0.70193819 0.06447610 1 0 0.091405 0 0.981373 0 0 0.102142 0 1.047473 0 0 0.104574 0 1.046924 0 0 0.086064 0.100396 0 1.047932 0
81
+ H H33 1 0.74999247 0.29806347 0.93552313 1 0 0.09137 0 0.981382 0 0 0.102128 0 1.047461 0 0 0.104559 0 1.046925 0 0 0.086039 0.100379 0 1.047925 0
82
+ H H34 1 0.24999964 0.96106681 0.14662856 1 0 0.10466 0 0.962839 0 0 0.129142 0 1.02055 0 0 0.129853 0 1.020984 0 0 0.0866 0.128566 0 1.020297 0
83
+ H H35 1 0.74999714 0.03893359 0.85337226 1 0 0.104671 0 0.962783 0 0 0.129162 0 1.020485 0 0 0.129873 0 1.020919 0 0 0.086596 0.128582 0 1.020239 0
84
+ H H36 1 0.12261891 0.11677611 0.10889963 1 0 0.108843 0 0.979812 0 0 0.127908 0 1.04623 0 0 0.12837 0 1.048219 0 0 0.086105 0.127462 0 1.045044 0
85
+ H H37 1 0.62261570 0.88322419 0.89110424 1 0 0.108841 0 0.979829 0 0 0.127904 0 1.046244 0 0 0.128367 0 1.048233 0 0 0.086104 0.127459 0 1.045059 0
86
+ H H38 1 0.87738510 0.88322670 0.89110362 1 0 0.108813 0 0.979759 0 0 0.127884 0 1.046173 0 0 0.128351 0 1.048155 0 0 0.086094 0.127442 0 1.044983 0
87
+ H H39 1 0.37738398 0.11677252 0.10889741 1 0 0.108837 0 0.979837 0 0 0.127921 0 1.04623 0 0 0.128384 0 1.048216 0 0 0.086118 0.127476 0 1.045044 0
88
+ H H40 1 0.24999818 0.14227248 0.96572016 1 0 0.09843 0 0.944347 0 0 0.115753 0 0.998378 0 0 0.117642 0 0.999082 0 0 0.101641 0.11443 0 0.997991 0
89
+ H H41 1 0.74999138 0.85773032 0.03428366 1 0 0.09832 0 0.944373 0 0 0.115667 0 0.998406 0 0 0.117558 0 0.999107 0 0 0.101584 0.114346 0 0.998019 0
90
+ H H42 1 0.25000291 0.93642204 0.76494506 1 0 0.087115 0 1.005959 0 0 0.106872 0 1.073885 0 0 0.10733 0 1.074403 0 0 0.07305 0.106437 0 1.07361 0
91
+ H H43 1 0.75000977 0.06357714 0.23505567 1 0 0.08711 0 1.006084 0 0 0.106872 0 1.073989 0 0 0.107334 0 1.074503 0 0 0.073043 0.106436 0 1.073707 0
92
+ H H44 1 0.37747194 0.09306103 0.82356477 1 0 0.115456 0 0.946684 0 0 0.140201 0 1.00329 0 0 0.141425 0 1.003399 0 0 0.091093 0.139268 0 1.003291 0
93
+ H H45 1 0.87747931 0.90694068 0.17643421 1 0 0.115432 0 0.946684 0 0 0.140167 0 1.003305 0 0 0.141389 0 1.003416 0 0 0.09106 0.139214 0 1.003325 0
94
+ H H46 1 0.62253352 0.90693813 0.17643707 1 0 0.115439 0 0.946608 0 0 0.140191 0 1.003206 0 0 0.141415 0 1.003315 0 0 0.091066 0.139238 0 1.003225 0
95
+ H H47 1 0.12252904 0.09306347 0.82356298 1 0 0.115449 0 0.946712 0 0 0.140208 0 1.003298 0 0 0.141432 0 1.003405 0 0 0.091105 0.13927 0 1.003303 0
96
+ C C48 1 0.75000319 0.33122767 0.61852353 1 0 -0.461594 0 3.692934 0 0 -0.429481 0 3.960271 0 0 -0.453132 0 3.994536 0 0 -0.106273 -0.413728 0 3.937258 0
97
+ C C49 1 0.25000083 0.66876785 0.38147579 1 0 -0.461592 0 3.692744 0 0 -0.429441 0 3.960223 0 0 -0.45309 0 3.994485 0 0 -0.106248 -0.413698 0 3.937216 0
98
+ C C50 1 0.75000224 0.36784658 0.54393247 1 0 0.192643 0 3.806382 0 0 0.212754 0 4.041514 0 0 0.21812 0 4.068556 0 0 -0.008579 0.209257 0 4.022982 0
99
+ C C51 1 0.24999888 0.63215259 0.45606881 1 0 0.192682 0 3.806382 0 0 0.212646 0 4.041718 0 0 0.218014 0 4.068758 0 0 -0.008575 0.209148 0 4.023193 0
100
+ C C52 1 0.74999386 0.23741012 0.48311926 1 0 -0.208951 0 3.69654 0 0 -0.233055 0 3.93933 0 0 -0.240074 0 3.96027 0 0 -0.105648 -0.228382 0 3.925227 0
101
+ C C53 1 0.24999714 0.76259282 0.51687727 1 0 -0.208855 0 3.695969 0 0 -0.232958 0 3.938752 0 0 -0.239975 0 3.959695 0 0 -0.105718 -0.228281 0 3.924651 0
102
+ C C54 1 0.74999512 0.07361820 0.49378914 1 0 0.181884 0 3.763241 0 0 0.207628 0 3.999197 0 0 0.212317 0 4.020933 0 0 -0.002042 0.204593 0 3.984404 0
103
+ C C55 1 0.24999877 0.92639333 0.50620750 1 0 0.181622 0 3.763111 0 0 0.207519 0 3.998859 0 0 0.212203 0 4.020606 0 0 -0.001998 0.204473 0 3.984078 0
104
+ C C56 1 0.74999318 0.04126090 0.56844425 1 0 -0.18679 0 3.66254 0 0 -0.209708 0 3.898354 0 0 -0.216027 0 3.918413 0 0 -0.096591 -0.205678 0 3.885101 0
105
+ C C57 1 0.25000071 0.95874216 0.43154612 1 0 -0.186593 0 3.66263 0 0 -0.209537 0 3.898382 0 0 -0.215852 0 3.918441 0 0 -0.096536 -0.205496 0 3.885117 0
106
+ C C58 1 0.74999865 0.16671839 0.63107081 1 0 0.192739 0 3.80903 0 0 0.214201 0 4.041001 0 0 0.219598 0 4.066903 0 0 -0.006759 0.210649 0 4.023451 0
107
+ C C59 1 0.24999958 0.83328083 0.36892768 1 0 0.192739 0 3.808908 0 0 0.214142 0 4.040924 0 0 0.219538 0 4.066821 0 0 -0.006762 0.210599 0 4.023365 0
108
+ C C60 1 0.75000103 0.54029282 0.52665201 1 0 -0.355789 0 3.720887 0 0 -0.432256 0 3.950091 0 0 -0.435722 0 3.960216 0 0 -0.245843 -0.42966 0 3.943011 0
109
+ C C61 1 0.24999720 0.45970992 0.47335460 1 0 -0.355803 0 3.720901 0 0 -0.43224 0 3.950159 0 0 -0.435717 0 3.960291 0 0 -0.245821 -0.429637 0 3.943072 0
110
+ C C62 1 0.74999471 0.93647671 0.42766683 1 0 -0.345241 0 3.719237 0 0 -0.423735 0 3.949515 0 0 -0.42642 0 3.959338 0 0 -0.248573 -0.421599 0 3.942788 0
111
+ C C63 1 0.25000062 0.06352998 0.57232607 1 0 -0.345057 0 3.719141 0 0 -0.423678 0 3.949428 0 0 -0.426357 0 3.95925 0 0 -0.24853 -0.421538 0 3.942703 0
112
+ C C64 1 0.75000246 0.12271356 0.70962613 1 0 -0.362053 0 3.748731 0 0 -0.439941 0 3.981051 0 0 -0.44322 0 3.990587 0 0 -0.250944 -0.437359 0 3.974437 0
113
+ C C65 1 0.25000011 0.87727223 0.29036907 1 0 -0.362063 0 3.748772 0 0 -0.439929 0 3.981114 0 0 -0.443187 0 3.990667 0 0 -0.251014 -0.43736 0 3.97449 0
114
+ C C66 1 0.25000206 0.74559305 0.87776172 1 0 -0.463804 0 3.709326 0 0 -0.430676 0 3.976763 0 0 -0.454256 0 4.01067 0 0 -0.106568 -0.414979 0 3.954038 0
115
+ C C67 1 0.75000485 0.25441340 0.12224349 1 0 -0.464002 0 3.709026 0 0 -0.430796 0 3.976603 0 0 -0.454395 0 4.010495 0 0 -0.106667 -0.415098 0 3.953874 0
116
+ C C68 1 0.25000304 0.66613265 0.94230417 1 0 0.196952 0 3.795644 0 0 0.21717 0 4.030341 0 0 0.222348 0 4.057729 0 0 -0.008059 0.21383 0 4.011528 0
117
+ C C69 1 0.75000387 0.33386782 0.05769329 1 0 0.197073 0 3.795708 0 0 0.217237 0 4.030498 0 0 0.222468 0 4.057752 0 0 -0.008018 0.213899 0 4.011685 0
118
+ C C70 1 0.24999889 0.76267091 0.01440157 1 0 -0.203165 0 3.676227 0 0 -0.226338 0 3.913046 0 0 -0.233702 0 3.934888 0 0 -0.102232 -0.221405 0 3.898154 0
119
+ C C71 1 0.74999934 0.23733189 0.98560224 1 0 -0.20301 0 3.67672 0 0 -0.226214 0 3.913494 0 0 -0.233601 0 3.935333 0 0 -0.102108 -0.221276 0 3.898606 0
120
+ C C72 1 0.24999895 0.93398199 0.02419189 1 0 0.182753 0 3.771486 0 0 0.208356 0 4.010236 0 0 0.213024 0 4.03229 0 0 -0.001342 0.205309 0 3.995217 0
121
+ C C73 1 0.74999783 0.06602089 0.97580744 1 0 0.182376 0 3.771966 0 0 0.208087 0 4.010569 0 0 0.212759 0 4.032632 0 0 -0.001474 0.205032 0 3.995557 0
122
+ C C74 1 0.24999812 0.00879677 0.95941520 1 0 -0.180217 0 3.66014 0 0 -0.205568 0 3.898781 0 0 -0.212199 0 3.919685 0 0 -0.093347 -0.201294 0 3.884915 0
123
+ C C75 1 0.74999433 0.99121090 0.04059067 1 0 -0.180012 0 3.660145 0 0 -0.205358 0 3.898789 0 0 -0.211995 0 3.919704 0 0 -0.093297 -0.201081 0 3.884915 0
124
+ C C76 1 0.24999779 0.91815620 0.88618628 1 0 0.183474 0 3.823313 0 0 0.203449 0 4.058624 0 0 0.208888 0 4.084488 0 0 -0.00727 0.199875 0 4.041144 0
125
+ C C77 1 0.75000044 0.08184064 0.11380866 1 0 0.18363 0 3.823175 0 0 0.203381 0 4.058818 0 0 0.208816 0 4.084699 0 0 -0.007259 0.199815 0 4.041317 0
126
+ C C78 1 0.25000439 0.48241278 0.93632268 1 0 -0.354021 0 3.738426 0 0 -0.430284 0 3.968556 0 0 -0.433642 0 3.978416 0 0 -0.243927 -0.427721 0 3.961593 0
127
+ C C79 1 0.75000541 0.51758883 0.06367880 1 0 -0.354161 0 3.738578 0 0 -0.430387 0 3.968717 0 0 -0.433765 0 3.978588 0 0 -0.243967 -0.427828 0 3.961757 0
128
+ C C80 1 0.24999927 0.03665271 0.10147075 1 0 -0.347035 0 3.717044 0 0 -0.427764 0 3.946067 0 0 -0.430237 0 3.955453 0 0 -0.24674 -0.425794 0 3.93972 0
129
+ C C81 1 0.74999752 0.96335131 0.89853316 1 0 -0.346926 0 3.71713 0 0 -0.427677 0 3.946099 0 0 -0.430157 0 3.955485 0 0 -0.24667 -0.425704 0 3.939752 0
130
+ C C82 1 0.25000045 0.01316476 0.82097893 1 0 -0.34636 0 3.731993 0 0 -0.427703 0 3.96519 0 0 -0.430592 0 3.97547 0 0 -0.24502 -0.425436 0 3.958046 0
131
+ C C83 1 0.75000501 0.98684177 0.17902237 1 0 -0.346381 0 3.731872 0 0 -0.427643 0 3.965133 0 0 -0.430533 0 3.975405 0 0 -0.244936 -0.425346 0 3.957997 0
132
+ Cl Cl84 1 0.74999041 0.50137488 0.82734402 1 0 -0.446031 0 1.054272 0 0 -0.395401 0 1.309641 0 0 -0.410415 0 1.293495 0 0 -0.134267 -0.385014 0 1.320711 0
133
+ Cl Cl85 1 0.24998902 0.49861447 0.17265762 1 0 -0.446075 0 1.054273 0 0 -0.395419 0 1.309577 0 0 -0.410431 0 1.293434 0 0 -0.134298 -0.385034 0 1.320642 0
134
+ Cl Cl86 1 0.24999547 0.35803421 0.73344373 1 0 -0.431027 0 1.087607 0 0 -0.380425 0 1.353522 0 0 -0.396667 0 1.338762 0 0 -0.123377 -0.369254 0 1.36373 0
135
+ Cl Cl87 1 0.74999842 0.64196860 0.26655952 1 0 -0.431057 0 1.087638 0 0 -0.380442 0 1.353498 0 0 -0.396684 0 1.338738 0 0 -0.123377 -0.369277 0 1.363707 0
136
+ Cl Cl88 1 0.99815227 0.70325693 0.69900315 1 0 -0.394311 0 1.209535 0 0 -0.327535 0 1.490507 0 0 -0.34319 0 1.47168 0 0 -0.063829 -0.316231 0 1.50422 0
137
+ Cl Cl89 1 0.49815474 0.29673990 0.30099633 1 0 -0.394316 0 1.209564 0 0 -0.327562 0 1.490565 0 0 -0.343217 0 1.471737 0 0 -0.063827 -0.316259 0 1.504273 0
138
+ Cl Cl90 1 0.00185030 0.29674464 0.30100056 1 0 -0.39429 0 1.20951 0 0 -0.327537 0 1.490507 0 0 -0.343192 0 1.47168 0 0 -0.063809 -0.316235 0 1.50422 0
139
+ Cl Cl91 1 0.50185216 0.70324953 0.69900083 1 0 -0.394291 0 1.209514 0 0 -0.327532 0 1.490517 0 0 -0.343188 0 1.471692 0 0 -0.063827 -0.316229 0 1.504232 0
qmof_database/relaxed_structures/qmof-33cc193.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH7(CO)8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.35037559
5
+ _cell_length_b 12.45993255
6
+ _cell_length_c 13.64368118
7
+ _cell_angle_alpha 89.99953611
8
+ _cell_angle_beta 89.99938514
9
+ _cell_angle_gamma 91.32423246
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH7(CO)8
12
+ _chemical_formula_sum 'Na4 H28 C32 O32'
13
+ _cell_volume 909.31743555
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Na Na0 1 0.73487660 0.05371087 0.27412157 1 0 0.902488 0 0.365869 0 0 0.85125 0 0.52491 0 0 0.863379 0 0.50185 0 0 0.676747 0.842225 0 0.541443 0
49
+ Na Na1 1 0.76511443 0.44628238 0.77410973 1 0 0.902477 0 0.365864 0 0 0.851277 0 0.524834 0 0 0.863417 0 0.501759 0 0 0.676739 0.842208 0 0.541439 0
50
+ Na Na2 1 0.26513292 0.94628873 0.72589018 1 0 0.902519 0 0.365808 0 0 0.851313 0 0.524791 0 0 0.863453 0 0.501716 0 0 0.676737 0.842243 0 0.541402 0
51
+ Na Na3 1 0.23488350 0.55370999 0.22588883 1 0 0.902482 0 0.365866 0 0 0.85127 0 0.524862 0 0 0.863411 0 0.501786 0 0 0.676729 0.842204 0 0.541464 0
52
+ H H4 1 0.21246348 0.96409505 0.33053651 1 0 0.411264 0 0.868147 0 0 0.379773 0 0.94736 0 0 0.392948 0 0.932695 0 0 0.311223 0.370502 0 0.957589 0
53
+ H H5 1 0.28753504 0.53590513 0.83052327 1 0 0.411195 0 0.868283 0 0 0.379687 0 0.947497 0 0 0.39286 0 0.932841 0 0 0.311195 0.370414 0 0.95772 0
54
+ H H6 1 0.78754990 0.03590696 0.66946499 1 0 0.411312 0 0.868113 0 0 0.379749 0 0.947426 0 0 0.392925 0 0.932764 0 0 0.311164 0.370475 0 0.957655 0
55
+ H H7 1 0.71247241 0.46409046 0.16946064 1 0 0.411242 0 0.86817 0 0 0.379773 0 0.947329 0 0 0.392944 0 0.932682 0 0 0.311217 0.370503 0 0.957557 0
56
+ H H8 1 0.67456434 0.23279896 0.67471085 1 0 0.39156 0 0.912473 0 0 0.357883 0 0.994864 0 0 0.371792 0 0.979207 0 0 0.300119 0.348171 0 1.004729 0
57
+ H H9 1 0.82543157 0.26719679 0.17471120 1 0 0.391665 0 0.912454 0 0 0.358027 0 0.994744 0 0 0.371935 0 0.979023 0 0 0.300135 0.348316 0 1.004612 0
58
+ H H10 1 0.32542633 0.76719742 0.32528331 1 0 0.391589 0 0.912518 0 0 0.35808 0 0.994559 0 0 0.371999 0 0.978901 0 0 0.300125 0.348365 0 1.00443 0
59
+ H H11 1 0.17456853 0.73280120 0.82529029 1 0 0.391688 0 0.912422 0 0 0.358069 0 0.994689 0 0 0.371981 0 0.97896 0 0 0.300188 0.348355 0 1.004558 0
60
+ H H12 1 0.81495269 0.54036865 0.35963096 1 0 0.412332 0 0.878327 0 0 0.380125 0 0.958406 0 0 0.392651 0 0.943343 0 0 0.310082 0.371303 0 0.967847 0
61
+ H H13 1 0.68506312 0.95963603 0.85963107 1 0 0.412381 0 0.878085 0 0 0.38011 0 0.958267 0 0 0.392635 0 0.943322 0 0 0.310078 0.37129 0 0.967706 0
62
+ H H14 1 0.18503806 0.45962934 0.64036467 1 0 0.412217 0 0.878375 0 0 0.380054 0 0.958383 0 0 0.392583 0 0.943413 0 0 0.310048 0.371229 0 0.967824 0
63
+ H H15 1 0.31497523 0.04037883 0.14037483 1 0 0.412337 0 0.878089 0 0 0.380158 0 0.958139 0 0 0.39269 0 0.943237 0 0 0.31006 0.371333 0 0.967582 0
64
+ H H16 1 0.13003412 0.26251366 0.30296684 1 0 0.096086 0 0.940833 0 0 0.102472 0 1.006629 0 0 0.105189 0 1.005871 0 0 0.116359 0.100508 0 1.007279 0
65
+ H H17 1 0.36996084 0.23748422 0.80296715 1 0 0.095975 0 0.941006 0 0 0.102385 0 1.006802 0 0 0.105099 0 1.006051 0 0 0.116313 0.100422 0 1.007448 0
66
+ H H18 1 0.86996402 0.73748273 0.69703026 1 0 0.096167 0 0.940855 0 0 0.102538 0 1.006662 0 0 0.105254 0 1.005909 0 0 0.116356 0.100574 0 1.00731 0
67
+ H H19 1 0.63002654 0.76252099 0.19703361 1 0 0.095977 0 0.940881 0 0 0.102401 0 1.006673 0 0 0.105116 0 1.005918 0 0 0.11632 0.100438 0 1.007319 0
68
+ H H20 1 0.55004026 0.18223106 0.43368103 1 0 0.118949 0 0.929737 0 0 0.121036 0 0.998177 0 0 0.124971 0 0.995268 0 0 0.117921 0.118173 0 1.000418 0
69
+ H H21 1 0.94993296 0.31775994 0.93367529 1 0 0.118993 0 0.929737 0 0 0.121059 0 0.998205 0 0 0.124999 0 0.995285 0 0 0.117851 0.118193 0 1.00044 0
70
+ H H22 1 0.44994114 0.81776692 0.56632266 1 0 0.118956 0 0.929698 0 0 0.121005 0 0.998194 0 0 0.124944 0 0.995275 0 0 0.117861 0.118139 0 1.00043 0
71
+ H H23 1 0.05005227 0.68223965 0.06632547 1 0 0.118951 0 0.929748 0 0 0.121014 0 0.99817 0 0 0.124953 0 0.995248 0 0 0.117869 0.118155 0 1.000413 0
72
+ H H24 1 0.05751427 0.24853247 0.52760656 1 0 0.124636 0 0.910045 0 0 0.12997 0 0.971288 0 0 0.13406 0 0.968743 0 0 0.121485 0.126996 0 0.973249 0
73
+ H H25 1 0.44247807 0.25147752 0.02760363 1 0 0.124666 0 0.90993 0 0 0.130021 0 0.971148 0 0 0.13411 0 0.968602 0 0 0.121522 0.127047 0 0.973116 0
74
+ H H26 1 0.94246547 0.75146953 0.47239347 1 0 0.124617 0 0.910047 0 0 0.129971 0 0.971263 0 0 0.134058 0 0.968722 0 0 0.121493 0.127003 0 0.973215 0
75
+ H H27 1 0.55752664 0.74853733 0.97240080 1 0 0.124665 0 0.910108 0 0 0.130031 0 0.971317 0 0 0.134127 0 0.968761 0 0 0.12153 0.127064 0 0.97326 0
76
+ H H28 1 0.37642265 0.42863955 0.43694570 1 0 0.119174 0 0.937415 0 0 0.119463 0 1.009477 0 0 0.123577 0 1.006629 0 0 0.11564 0.116495 0 1.011699 0
77
+ H H29 1 0.12358507 0.07135471 0.93695556 1 0 0.11923 0 0.937528 0 0 0.119457 0 1.00966 0 0 0.123574 0 1.006805 0 0 0.115657 0.116491 0 1.011882 0
78
+ H H30 1 0.62355319 0.57135923 0.56304993 1 0 0.11924 0 0.937488 0 0 0.119516 0 1.009556 0 0 0.123629 0 1.00671 0 0 0.11562 0.116549 0 1.01177 0
79
+ H H31 1 0.87645615 0.92864329 0.06305033 1 0 0.119229 0 0.93756 0 0 0.11949 0 1.009645 0 0 0.123611 0 1.006783 0 0 0.115599 0.116523 0 1.011864 0
80
+ C C32 1 0.29716694 0.28450719 0.34611168 1 0 -0.135024 0 3.525255 0 0 -0.141789 0 3.760806 0 0 -0.146908 0 3.77164 0 0 -0.067839 -0.138239 0 3.75339 0
81
+ C C33 1 0.20283801 0.21549110 0.84611721 1 0 -0.134965 0 3.524762 0 0 -0.141759 0 3.760349 0 0 -0.146875 0 3.771191 0 0 -0.067868 -0.138207 0 3.752921 0
82
+ C C34 1 0.70282742 0.71548839 0.65388689 1 0 -0.135391 0 3.525184 0 0 -0.142107 0 3.760772 0 0 -0.147226 0 3.771607 0 0 -0.067966 -0.138557 0 3.753351 0
83
+ C C35 1 0.79716038 0.78451010 0.15388722 1 0 -0.134862 0 3.524832 0 0 -0.141685 0 3.760378 0 0 -0.146802 0 3.771217 0 0 -0.067898 -0.138132 0 3.752954 0
84
+ C C36 1 0.35050276 0.19735247 0.42535004 1 0 -0.151828 0 3.55982 0 0 -0.163051 0 3.789255 0 0 -0.167626 0 3.798913 0 0 -0.07976 -0.159868 0 3.782666 0
85
+ C C37 1 0.14947170 0.30264270 0.92534561 1 0 -0.151939 0 3.559819 0 0 -0.163102 0 3.78921 0 0 -0.167678 0 3.79887 0 0 -0.079741 -0.159914 0 3.782624 0
86
+ C C38 1 0.64947470 0.80264150 0.57464999 1 0 -0.151681 0 3.559758 0 0 -0.162877 0 3.789153 0 0 -0.167452 0 3.798814 0 0 -0.079686 -0.159689 0 3.78256 0
87
+ C C39 1 0.85052491 0.69736011 0.07465882 1 0 -0.151908 0 3.559964 0 0 -0.162961 0 3.789259 0 0 -0.167532 0 3.798918 0 0 -0.079734 -0.159799 0 3.782713 0
88
+ C C40 1 0.24698900 0.27376034 0.50392553 1 0 -0.13968 0 3.561175 0 0 -0.149919 0 3.792433 0 0 -0.155665 0 3.803547 0 0 -0.073452 -0.145956 0 3.784766 0
89
+ C C41 1 0.25300876 0.22623300 0.00392207 1 0 -0.139668 0 3.560962 0 0 -0.149879 0 3.79214 0 0 -0.155624 0 3.803247 0 0 -0.073508 -0.145917 0 3.784482 0
90
+ C C42 1 0.75299418 0.72623604 0.49607450 1 0 -0.139632 0 3.561189 0 0 -0.149844 0 3.79243 0 0 -0.155587 0 3.803536 0 0 -0.073509 -0.145878 0 3.784773 0
91
+ C C43 1 0.74700620 0.77376339 0.99607649 1 0 -0.139814 0 3.561351 0 0 -0.150086 0 3.792627 0 0 -0.155831 0 3.80373 0 0 -0.073567 -0.146107 0 3.784967 0
92
+ C C44 1 0.23060612 0.36612038 0.42848150 1 0 -0.150246 0 3.55377 0 0 -0.162013 0 3.789721 0 0 -0.16677 0 3.800047 0 0 -0.079657 -0.158809 0 3.782906 0
93
+ C C45 1 0.26939640 0.13387717 0.92848592 1 0 -0.150364 0 3.554219 0 0 -0.1621 0 3.790231 0 0 -0.16685 0 3.800548 0 0 -0.079696 -0.158893 0 3.783405 0
94
+ C C46 1 0.76937706 0.63387600 0.57151707 1 0 -0.150397 0 3.554044 0 0 -0.16218 0 3.79 0 0 -0.16693 0 3.800324 0 0 -0.079714 -0.158976 0 3.783182 0
95
+ C C47 1 0.73063750 0.86612404 0.07151704 1 0 -0.150379 0 3.554267 0 0 -0.162174 0 3.790232 0 0 -0.166918 0 3.800542 0 0 -0.079662 -0.158968 0 3.78341 0
96
+ C C48 1 0.50187243 0.31337815 0.27359041 1 0 0.720249 0 3.81464 0 0 0.665879 0 4.124203 0 0 0.698931 0 4.116743 0 0 0.227942 0.643412 0 4.128616 0
97
+ C C49 1 0.99808111 0.18661269 0.77357593 1 0 0.720024 0 3.815638 0 0 0.665551 0 4.125339 0 0 0.698592 0 4.117897 0 0 0.227857 0.643089 0 4.129736 0
98
+ C C50 1 0.49810312 0.68661502 0.72641695 1 0 0.720199 0 3.814999 0 0 0.665679 0 4.124766 0 0 0.698724 0 4.117317 0 0 0.227928 0.643212 0 4.129172 0
99
+ C C51 1 0.00190976 0.81338771 0.22642336 1 0 0.720011 0 3.815696 0 0 0.665554 0 4.125397 0 0 0.698594 0 4.117955 0 0 0.227845 0.643091 0 4.129795 0
100
+ C C52 1 0.20075493 0.09696771 0.40359046 1 0 0.705025 0 3.739893 0 0 0.659096 0 4.038424 0 0 0.692018 0 4.02844 0 0 0.241629 0.636568 0 4.044862 0
101
+ C C53 1 0.29920564 0.40303567 0.90358321 1 0 0.705081 0 3.739661 0 0 0.659071 0 4.038295 0 0 0.691994 0 4.028313 0 0 0.241667 0.636543 0 4.044729 0
102
+ C C54 1 0.79922847 0.90303269 0.59640957 1 0 0.705002 0 3.73973 0 0 0.659066 0 4.038254 0 0 0.691988 0 4.028274 0 0 0.241635 0.636537 0 4.04469 0
103
+ C C55 1 0.70077992 0.59697034 0.09641975 1 0 0.705032 0 3.739603 0 0 0.658951 0 4.03833 0 0 0.691873 0 4.02835 0 0 0.241592 0.636427 0 4.044757 0
104
+ C C56 1 0.40703379 0.29277881 0.59323535 1 0 0.718211 0 3.724221 0 0 0.662469 0 4.035628 0 0 0.696578 0 4.025665 0 0 0.251427 0.639293 0 4.041826 0
105
+ C C57 1 0.09295978 0.20721935 0.09323047 1 0 0.718326 0 3.723853 0 0 0.662551 0 4.035352 0 0 0.696657 0 4.025389 0 0 0.251463 0.639377 0 4.041552 0
106
+ C C58 1 0.59296439 0.70721838 0.40676615 1 0 0.718431 0 3.723825 0 0 0.662582 0 4.035407 0 0 0.696693 0 4.02544 0 0 0.25148 0.639395 0 4.04162 0
107
+ C C59 1 0.90704227 0.79278025 0.90676369 1 0 0.718698 0 3.723762 0 0 0.662861 0 4.035312 0 0 0.696975 0 4.025336 0 0 0.251586 0.639671 0 4.041527 0
108
+ C C60 1 0.97855696 0.41639104 0.41936718 1 0 0.688938 0 3.751988 0 0 0.636062 0 4.062489 0 0 0.668098 0 4.054208 0 0 0.234303 0.61415 0 4.067754 0
109
+ C C61 1 0.52145817 0.08360733 0.91936490 1 0 0.688902 0 3.752133 0 0 0.635886 0 4.062836 0 0 0.667927 0 4.054546 0 0 0.234252 0.613977 0 4.068096 0
110
+ C C62 1 0.02143362 0.58360373 0.58063358 1 0 0.68896 0 3.752131 0 0 0.636037 0 4.062673 0 0 0.668058 0 4.054428 0 0 0.234424 0.614124 0 4.06794 0
111
+ C C63 1 0.47859327 0.91640753 0.08063220 1 0 0.688689 0 3.752305 0 0 0.635846 0 4.062729 0 0 0.667884 0 4.054471 0 0 0.234386 0.613936 0 4.067989 0
112
+ O O64 1 0.65859799 0.24061736 0.25294638 1 0 -0.667494 0 2.002938 0 0 -0.616472 0 2.247142 0 0 -0.641676 0 2.235663 0 0 -0.36639 -0.598902 0 2.254261 0
113
+ O O65 1 0.84143054 0.25936646 0.75294737 1 0 -0.667165 0 2.003864 0 0 -0.616073 0 2.248134 0 0 -0.641263 0 2.236658 0 0 -0.366214 -0.598499 0 2.255241 0
114
+ O O66 1 0.34140538 0.75937180 0.74705218 1 0 -0.66736 0 2.003309 0 0 -0.616294 0 2.247563 0 0 -0.641497 0 2.236081 0 0 -0.366341 -0.59872 0 2.254681 0
115
+ O O67 1 0.15856199 0.74062992 0.24705339 1 0 -0.667166 0 2.003817 0 0 -0.616204 0 2.248018 0 0 -0.641402 0 2.236549 0 0 -0.366183 -0.598628 0 2.255131 0
116
+ O O68 1 0.50027296 0.40562939 0.23489670 1 0 -0.673539 0 1.980504 0 0 -0.621883 0 2.218943 0 0 -0.645882 0 2.207096 0 0 -0.36689 -0.605134 0 2.226623 0
117
+ O O69 1 0.99973837 0.09437305 0.73490489 1 0 -0.673511 0 1.981353 0 0 -0.621769 0 2.219855 0 0 -0.64577 0 2.208007 0 0 -0.366838 -0.605022 0 2.227531 0
118
+ O O70 1 0.49974416 0.59437262 0.76510553 1 0 -0.673374 0 1.98092 0 0 -0.621641 0 2.219428 0 0 -0.645639 0 2.207584 0 0 -0.366776 -0.604894 0 2.227106 0
119
+ O O71 1 0.00026729 0.90562414 0.26509660 1 0 -0.673398 0 1.981314 0 0 -0.621689 0 2.219809 0 0 -0.645686 0 2.207962 0 0 -0.366812 -0.604951 0 2.227486 0
120
+ O O72 1 0.33328056 0.02115866 0.35923002 1 0 -0.588747 0 2.081236 0 0 -0.540108 0 2.30746 0 0 -0.561376 0 2.289262 0 0 -0.365028 -0.525255 0 2.319621 0
121
+ O O73 1 0.16670867 0.47883228 0.85921686 1 0 -0.588644 0 2.081719 0 0 -0.539941 0 2.307999 0 0 -0.561212 0 2.289817 0 0 -0.364964 -0.525075 0 2.320151 0
122
+ O O74 1 0.66671766 0.97883933 0.64077074 1 0 -0.588808 0 2.081342 0 0 -0.540099 0 2.307628 0 0 -0.561373 0 2.289436 0 0 -0.364968 -0.525235 0 2.319783 0
123
+ O O75 1 0.83329296 0.52115929 0.14076778 1 0 -0.588638 0 2.081324 0 0 -0.539957 0 2.307566 0 0 -0.561225 0 2.289381 0 0 -0.364916 -0.525094 0 2.319714 0
124
+ O O76 1 0.97261986 0.08968194 0.41580707 1 0 -0.59547 0 1.91128 0 0 -0.558638 0 2.134693 0 0 -0.57829 0 2.123954 0 0 -0.347034 -0.545176 0 2.141908 0
125
+ O O77 1 0.52735438 0.41031886 0.91579937 1 0 -0.595591 0 1.910635 0 0 -0.558782 0 2.134138 0 0 -0.578439 0 2.123399 0 0 -0.34711 -0.545309 0 2.141353 0
126
+ O O78 1 0.02737238 0.91030882 0.58420176 1 0 -0.595525 0 1.911062 0 0 -0.558724 0 2.134501 0 0 -0.578383 0 2.12377 0 0 -0.347061 -0.54525 0 2.141713 0
127
+ O O79 1 0.47263105 0.58968475 0.08419992 1 0 -0.59556 0 1.910879 0 0 -0.558707 0 2.134378 0 0 -0.578368 0 2.123648 0 0 -0.347101 -0.545233 0 2.141585 0
128
+ O O80 1 0.39647510 0.37582549 0.64491979 1 0 -0.612661 0 1.968289 0 0 -0.565468 0 2.202168 0 0 -0.587849 0 2.190898 0 0 -0.300438 -0.55006 0 2.209377 0
129
+ O O81 1 0.10354166 0.12418024 0.14492796 1 0 -0.612755 0 1.968204 0 0 -0.565507 0 2.202021 0 0 -0.587884 0 2.190759 0 0 -0.300466 -0.550104 0 2.209234 0
130
+ O O82 1 0.60350991 0.62417009 0.35508244 1 0 -0.61268 0 1.967982 0 0 -0.565503 0 2.201994 0 0 -0.587882 0 2.190702 0 0 -0.300471 -0.550093 0 2.209212 0
131
+ O O83 1 0.89647372 0.87582418 0.85507427 1 0 -0.612961 0 1.968186 0 0 -0.565618 0 2.202055 0 0 -0.587996 0 2.190777 0 0 -0.300496 -0.550204 0 2.209275 0
132
+ O O84 1 0.55439885 0.21389300 0.61403253 1 0 -0.534228 0 2.100265 0 0 -0.482548 0 2.325005 0 0 -0.505661 0 2.309558 0 0 -0.307829 -0.466578 0 2.334407 0
133
+ O O85 1 0.94559153 0.28610651 0.11403299 1 0 -0.534445 0 2.100214 0 0 -0.482744 0 2.324867 0 0 -0.505854 0 2.309377 0 0 -0.307897 -0.466758 0 2.334243 0
134
+ O O86 1 0.44559937 0.78610499 0.38596457 1 0 -0.534548 0 2.100304 0 0 -0.482821 0 2.32481 0 0 -0.505943 0 2.309374 0 0 -0.307901 -0.466845 0 2.334219 0
135
+ O O87 1 0.05441459 0.71389951 0.88597217 1 0 -0.534505 0 2.100128 0 0 -0.48285 0 2.324886 0 0 -0.505968 0 2.309383 0 0 -0.307975 -0.466871 0 2.334294 0
136
+ O O88 1 0.97795361 0.49809667 0.35543765 1 0 -0.621241 0 2.120312 0 0 -0.573577 0 2.364267 0 0 -0.595131 0 2.346336 0 0 -0.399007 -0.558449 0 2.375391 0
137
+ O O89 1 0.52206415 0.00191673 0.85543744 1 0 -0.621165 0 2.120336 0 0 -0.573434 0 2.364429 0 0 -0.594978 0 2.34658 0 0 -0.398921 -0.558306 0 2.375548 0
138
+ O O90 1 0.02203157 0.50190212 0.64455652 1 0 -0.621034 0 2.120469 0 0 -0.573412 0 2.364419 0 0 -0.594958 0 2.346575 0 0 -0.398934 -0.558286 0 2.37554 0
139
+ O O91 1 0.47798380 0.99810294 0.14456332 1 0 -0.621159 0 2.120284 0 0 -0.573552 0 2.364201 0 0 -0.595095 0 2.346403 0 0 -0.399074 -0.558427 0 2.375322 0
140
+ O O92 1 0.79235034 0.38660192 0.46530834 1 0 -0.538703 0 1.946785 0 0 -0.490034 0 2.167348 0 0 -0.511383 0 2.161499 0 0 -0.271497 -0.475388 0 2.171133 0
141
+ O O93 1 0.70764662 0.11339604 0.96531463 1 0 -0.538721 0 1.94673 0 0 -0.489949 0 2.167294 0 0 -0.511333 0 2.161481 0 0 -0.271531 -0.475306 0 2.171081 0
142
+ O O94 1 0.20762911 0.61339446 0.53468289 1 0 -0.538824 0 1.946943 0 0 -0.490086 0 2.167482 0 0 -0.511435 0 2.161636 0 0 -0.271583 -0.475439 0 2.171261 0
143
+ O O95 1 0.29237180 0.88663086 0.03468100 1 0 -0.538639 0 1.946955 0 0 -0.489954 0 2.16749 0 0 -0.511352 0 2.161678 0 0 -0.271494 -0.475309 0 2.171276 0
qmof_database/relaxed_structures/qmof-36c0426.cif ADDED
@@ -0,0 +1,158 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SmCuH16C22S2N2O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.46079571
5
+ _cell_length_b 11.37620463
6
+ _cell_length_c 12.38110000
7
+ _cell_angle_alpha 99.50791853
8
+ _cell_angle_beta 100.22373107
9
+ _cell_angle_gamma 113.97240343
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SmCuH16C22S2N2O11
12
+ _chemical_formula_sum 'Sm2 Cu2 H32 C44 S4 N4 O22'
13
+ _cell_volume 1155.79966131
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Sm Sm0 1 0.30674754 0.46399532 0.09624513 1 0 2.35786 0 1.593905 0 0 2.270915 0 1.948797 0 0 2.313031 0 1.904811 0 2.261403 0 1.52086 2.240674 0 1.979473 0
50
+ Sm Sm1 1 0.69325220 0.53600494 0.90375528 1 0 2.357856 0 1.593924 0 0 2.270914 0 1.948806 0 0 2.313027 0 1.904826 0 2.261395 0 1.520872 2.240674 0 1.979485 0
51
+ Cu Cu2 1 0.26141328 0.97531851 0.59468428 1 0 0.502729 0 1.54179 0 0 0.366395 0 1.951853 0 0 0.376291 0 1.912595 0 0.645585 0 0.547141 0.363328 0 1.976757 0
52
+ Cu Cu3 1 0.73858754 0.02468175 0.40531708 1 0 0.502782 0 1.541796 0 0 0.366436 0 1.951847 0 0 0.376337 0 1.912629 0 0.645596 0 0.547153 0.363367 0 1.976753 0
53
+ H H4 1 0.73982985 0.54828647 0.41889312 1 0 0.099378 0 0.960799 0 0 0.112136 0 1.018391 0 0 0.114537 0 1.018138 0 0.077245 0 0.103595 0.110209 0 1.019265 0
54
+ H H5 1 0.26016989 0.45171378 0.58110648 1 0 0.099354 0 0.960789 0 0 0.112112 0 1.018394 0 0 0.114512 0 1.018141 0 0.07725 0 0.103581 0.110185 0 1.019267 0
55
+ H H6 1 0.90264181 0.67553107 0.30341394 1 0 0.119616 0 0.950544 0 0 0.126556 0 1.013345 0 0 0.130182 0 1.011407 0 0.135024 0 0.108794 0.123936 0 1.014953 0
56
+ H H7 1 0.09735793 0.32446919 0.69658566 1 0 0.119631 0 0.950551 0 0 0.126573 0 1.013345 0 0 0.130198 0 1.01141 0 0.135035 0 0.108799 0.123952 0 1.014954 0
57
+ H H8 1 0.28527718 0.58073768 0.43474048 1 0 0.112764 0 0.953216 0 0 0.122497 0 1.01717 0 0 0.125281 0 1.016041 0 0.113238 0 0.108069 0.120032 0 1.019013 0
58
+ H H9 1 0.71472256 0.41926258 0.56525993 1 0 0.112756 0 0.953191 0 0 0.122494 0 1.017143 0 0 0.12528 0 1.016012 0 0.11324 0 0.108068 0.12003 0 1.018984 0
59
+ H H10 1 0.45324389 0.25475051 0.23163646 1 0 0.102203 0 1.001534 0 0 0.111133 0 1.064988 0 0 0.113147 0 1.065251 0 0.114029 0 0.111999 0.109728 0 1.065008 0
60
+ H H11 1 0.54675639 0.74524875 0.76836467 1 0 0.102202 0 1.001529 0 0 0.111128 0 1.064991 0 0 0.113142 0 1.065254 0 0.114028 0 0.112 0.109722 0 1.065012 0
61
+ H H12 1 0.49928756 0.11150521 0.35411231 1 0 0.091028 0 0.932243 0 0 0.102955 0 0.989577 0 0 0.105185 0 0.988415 0 0.105023 0 0.121718 0.100887 0 0.991324 0
62
+ H H13 1 0.50071218 0.88849505 0.64588809 1 0 0.091 0 0.932202 0 0 0.102926 0 0.989543 0 0 0.105155 0 0.988381 0 0.105036 0 0.121706 0.100856 0 0.99129 0
63
+ H H14 1 0.93531492 0.18441346 0.28253242 1 0 0.07709 0 0.967415 0 0 0.085287 0 1.034962 0 0 0.087194 0 1.033736 0 0.10825 0 0.114838 0.083515 0 1.036837 0
64
+ H H15 1 0.06468535 0.81558580 0.71746711 1 0 0.077069 0 0.967423 0 0 0.08527 0 1.034972 0 0 0.087177 0 1.033748 0 0.108261 0 0.114846 0.083498 0 1.036848 0
65
+ H H16 1 0.90742013 0.33018607 0.16168851 1 0 0.123107 0 0.961177 0 0 0.133131 0 1.021076 0 0 0.136459 0 1.019453 0 0.136344 0 0.120157 0.130482 0 1.023003 0
66
+ H H17 1 0.09257907 0.66981319 0.83831006 1 0 0.123133 0 0.961156 0 0 0.133162 0 1.021041 0 0 0.136491 0 1.019418 0 0.136341 0 0.120153 0.130511 0 1.022971 0
67
+ H H18 1 0.57262001 0.17505021 0.86240260 1 0 0.114021 0 0.96264 0 0 0.119965 0 1.032489 0 0 0.123983 0 1.029053 0 0.105864 0 0.111607 0.117014 0 1.035042 0
68
+ H H19 1 0.42738135 0.82495104 0.13759656 1 0 0.114049 0 0.962595 0 0 0.119992 0 1.032438 0 0 0.124006 0 1.029005 0 0.105891 0 0.111615 0.117039 0 1.034993 0
69
+ H H20 1 0.76254386 0.08017005 0.90835556 1 0 0.11382 0 0.94963 0 0 0.124665 0 1.006445 0 0 0.127941 0 1.005024 0 0.1142 0 0.108618 0.122355 0 1.00752 0
70
+ H H21 1 0.23745696 0.91983021 0.09164500 1 0 0.113779 0 0.94964 0 0 0.124638 0 1.006438 0 0 0.127914 0 1.005021 0 0.11422 0 0.108619 0.122328 0 1.007514 0
71
+ H H22 1 0.15893880 0.06911428 0.99542450 1 0 0.112426 0 0.932424 0 0 0.125767 0 0.986497 0 0 0.129076 0 0.984526 0 0.099538 0 0.115245 0.123508 0 0.987851 0
72
+ H H23 1 0.84106202 0.93088598 0.00457525 1 0 0.112514 0 0.932359 0 0 0.125833 0 0.986448 0 0 0.129146 0 0.984479 0 0.099513 0 0.115262 0.123572 0 0.987803 0
73
+ H H24 1 0.41691973 0.25569202 0.62702807 1 0 0.109135 0 0.946304 0 0 0.116722 0 1.006876 0 0 0.119997 0 1.003628 0 0.19471 0 0.126706 0.114249 0 1.00937 0
74
+ H H25 1 0.58308001 0.74430824 0.37297233 1 0 0.10913 0 0.946277 0 0 0.116708 0 1.006856 0 0 0.119983 0 1.003607 0 0.194717 0 0.126698 0.114235 0 1.00935 0
75
+ H H26 1 0.43760980 0.40696808 0.50124894 1 0 0.112643 0 0.973488 0 0 0.121409 0 1.038813 0 0 0.125208 0 1.035917 0 0.115042 0 0.110269 0.11846 0 1.041626 0
76
+ H H27 1 0.56238886 0.59303218 0.49875132 1 0 0.11263 0 0.973474 0 0 0.121397 0 1.038803 0 0 0.125197 0 1.035908 0 0.114975 0 0.11026 0.118448 0 1.041616 0
77
+ H H28 1 0.08646603 0.06494131 0.22945303 1 0 0.127315 0 0.928731 0 0 0.139029 0 0.982932 0 0 0.142353 0 0.98172 0 0.134153 0 0.119195 0.136791 0 0.98378 0
78
+ H H29 1 0.91353424 0.93505795 0.77054730 1 0 0.127266 0 0.928777 0 0 0.139003 0 0.982959 0 0 0.142328 0 0.981745 0 0.134148 0 0.119179 0.136765 0 0.983805 0
79
+ H H30 1 0.08325025 0.92502447 0.36373747 1 0 0.098035 0 0.95868 0 0 0.102863 0 1.027427 0 0 0.106019 0 1.023914 0 0.130041 0 0.118716 0.100525 0 1.030047 0
80
+ H H31 1 0.91675164 0.07497578 0.63626323 1 0 0.09801 0 0.95866 0 0 0.10285 0 1.02739 0 0 0.106007 0 1.023876 0 0.130043 0 0.118711 0.100512 0 1.030011 0
81
+ H H32 1 0.97216610 0.31644839 0.92875906 1 0 0.445844 0 0.849333 0 0 0.415633 0 0.911575 0 0 0.42595 0 0.896479 0 0.653699 0 0.302491 0.408204 0 0.922419 0
82
+ H H33 1 0.02783471 0.68355186 0.07124149 1 0 0.44584 0 0.849339 0 0 0.415629 0 0.911581 0 0 0.425948 0 0.896482 0 0.653691 0 0.302482 0.408202 0 0.922424 0
83
+ H H34 1 0.93771918 0.40352219 0.02425964 1 0 0.440416 0 0.841379 0 0 0.412239 0 0.908356 0 0 0.42228 0 0.893276 0 0.647171 0 0.310446 0.404964 0 0.919269 0
84
+ H H35 1 0.06228002 0.59647707 0.97574054 1 0 0.440437 0 0.841352 0 0 0.412259 0 0.908332 0 0 0.4223 0 0.893253 0 0.647173 0 0.310446 0.404982 0 0.919246 0
85
+ C C36 1 0.86034319 0.55784221 0.42467331 1 0 -0.101775 0 3.727726 0 0 -0.121707 0 3.977048 0 0 -0.124493 0 3.999115 0 -0.025671 0 -0.08689 -0.119498 0 3.962464 0
86
+ C C37 1 0.13965655 0.44215805 0.57532629 1 0 -0.101664 0 3.727636 0 0 -0.121606 0 3.976948 0 0 -0.124388 0 3.999014 0 -0.025691 0 -0.086855 -0.119399 0 3.962366 0
87
+ C C38 1 0.94948222 0.62779527 0.35966111 1 0 -0.076982 0 3.750294 0 0 -0.103067 0 4.00745 0 0 -0.103494 0 4.026504 0 -0.070265 0 -0.089704 -0.102734 0 3.994579 0
88
+ C C39 1 0.05051752 0.37220499 0.64033849 1 0 -0.077067 0 3.750309 0 0 -0.10314 0 4.007462 0 0 -0.10357 0 4.026519 0 -0.070233 0 -0.089718 -0.102808 0 3.99459 0
89
+ C C40 1 0.10346960 0.63528846 0.36434167 1 0 -0.119103 0 3.75575 0 0 -0.094014 0 4.007707 0 0 -0.099236 0 4.027246 0 -0.142741 0 -0.020093 -0.090709 0 3.994224 0
90
+ C C41 1 0.89652961 0.36471279 0.63565801 1 0 -0.119069 0 3.755717 0 0 -0.093996 0 4.007703 0 0 -0.099221 0 4.027246 0 -0.142993 0 -0.02008 -0.090692 0 3.994219 0
91
+ C C42 1 0.16758567 0.57577779 0.43389562 1 0 -0.099027 0 3.696118 0 0 -0.132832 0 3.944784 0 0 -0.132279 0 3.963756 0 -0.056153 0 -0.07807 -0.132608 0 3.932159 0
92
+ C C43 1 0.83241461 0.42422346 0.56610420 1 0 -0.09903 0 3.696113 0 0 -0.132835 0 3.944814 0 0 -0.132282 0 3.963786 0 -0.055919 0 -0.078087 -0.132611 0 3.932189 0
93
+ C C44 1 0.92131179 0.49521478 0.49753374 1 0 0.054959 0 3.782231 0 0 0.072685 0 4.009165 0 0 0.071996 0 4.033839 0 0.004661 0 -0.008266 0.073131 0 3.99199 0
94
+ C C45 1 0.07868741 0.50478647 0.50246593 1 0 0.05493 0 3.782166 0 0 0.07269 0 4.009079 0 0 0.071998 0 4.033753 0 -0.043808 0 -0.008278 0.073138 0 3.991903 0
95
+ C C46 1 0.56275047 0.24356807 0.24386978 1 0 -0.101973 0 3.711507 0 0 -0.125515 0 3.955072 0 0 -0.130839 0 3.97833 0 0.036475 0 -0.06998 -0.121975 0 3.939956 0
96
+ C C47 1 0.43724927 0.75643219 0.75613063 1 0 -0.101994 0 3.711546 0 0 -0.125523 0 3.955114 0 0 -0.130849 0 3.978373 0 0.036391 0 -0.069983 -0.121984 0 3.939997 0
97
+ C C48 1 0.58701716 0.16369623 0.31100167 1 0 0.115873 0 3.67082 0 0 0.087326 0 3.914187 0 0 0.093059 0 3.931987 0 0.439833 0 0.045571 0.083366 0 3.903373 0
98
+ C C49 1 0.41298204 0.83630303 0.68899932 1 0 0.115902 0 3.670787 0 0 0.087346 0 3.914159 0 0 0.093079 0 3.931958 0 0.439834 0 0.045561 0.083387 0 3.903343 0
99
+ C C50 1 0.83147868 0.20448938 0.27107319 1 0 0.120902 0 3.672674 0 0 0.091272 0 3.918076 0 0 0.097147 0 3.93656 0 0.433369 0 0.044972 0.087372 0 3.906244 0
100
+ C C51 1 0.16852052 0.79550988 0.72892618 1 0 0.120909 0 3.672702 0 0 0.091261 0 3.918124 0 0 0.097135 0 3.936609 0 0.433357 0 0.044943 0.087359 0 3.906294 0
101
+ C C52 1 0.81480749 0.28630907 0.20359358 1 0 -0.089906 0 3.666796 0 0 -0.113329 0 3.909214 0 0 -0.118536 0 3.930936 0 0.032229 0 -0.064132 -0.109983 0 3.895211 0
102
+ C C53 1 0.18519117 0.71368919 0.79640557 1 0 -0.08991 0 3.666742 0 0 -0.113322 0 3.909159 0 0 -0.118531 0 3.930881 0 0.032231 0 -0.064103 -0.109975 0 3.895155 0
103
+ C C54 1 0.50053100 0.11897147 0.91250844 1 0 -0.095779 0 3.701306 0 0 -0.128923 0 3.95333 0 0 -0.127903 0 3.970827 0 -0.013441 0 -0.076866 -0.129365 0 3.941455 0
104
+ C C55 1 0.49946928 0.88102978 0.08749057 1 0 -0.095814 0 3.701282 0 0 -0.129003 0 3.953269 0 0 -0.12798 0 3.970767 0 -0.013885 0 -0.076881 -0.129438 0 3.941397 0
105
+ C C56 1 0.54871344 0.03639478 0.96731323 1 0 0.057414 0 3.775182 0 0 0.074558 0 4.000569 0 0 0.073691 0 4.025714 0 0.008569 0 -0.0039 0.07501 0 3.983551 0
106
+ C C57 1 0.45128738 0.96360547 0.03268570 1 0 0.057442 0 3.775284 0 0 0.074566 0 4.000694 0 0 0.073696 0 4.02584 0 -0.049383 0 -0.003935 0.075019 0 3.983675 0
107
+ C C58 1 0.69035791 0.02442243 0.95885631 1 0 -0.093683 0 3.695849 0 0 -0.111268 0 3.944535 0 0 -0.113633 0 3.964796 0 -0.000554 0 -0.079757 -0.109233 0 3.930479 0
108
+ C C59 1 0.30964452 0.97557882 0.04114299 1 0 -0.093599 0 3.695904 0 0 -0.111185 0 3.944589 0 0 -0.113548 0 3.964847 0 -0.000352 0 -0.079729 -0.10915 0 3.930535 0
109
+ C C60 1 0.26543115 0.05707112 0.98738586 1 0 -0.061748 0 3.737784 0 0 -0.089521 0 3.994183 0 0 -0.089924 0 4.013829 0 -0.049058 0 -0.080357 -0.089252 0 3.980634 0
110
+ C C61 1 0.73457074 0.94292914 0.01261403 1 0 -0.061759 0 3.737798 0 0 -0.089558 0 3.994131 0 0 -0.089968 0 4.013784 0 -0.048776 0 -0.080359 -0.089282 0 3.980582 0
111
+ C C62 1 0.36275351 0.12865487 0.92327551 1 0 -0.128885 0 3.76843 0 0 -0.103482 0 4.017478 0 0 -0.109686 0 4.038773 0 -0.189161 0 -0.017292 -0.099254 0 4.003139 0
112
+ C C63 1 0.63724784 0.87134439 0.07672416 1 0 -0.129003 0 3.768563 0 0 -0.103444 0 4.017387 0 0 -0.109642 0 4.038681 0 -0.189213 0 -0.017307 -0.09923 0 4.003069 0
113
+ C C64 1 0.34655517 0.21773137 0.53856809 1 0 0.139545 0 3.636457 0 0 0.111741 0 3.872879 0 0 0.11891 0 3.88934 0 0.425405 0 0.051794 0.106979 0 3.862307 0
114
+ C C65 1 0.65344511 0.78226988 0.46143254 1 0 0.139547 0 3.636468 0 0 0.111774 0 3.872862 0 0 0.118942 0 3.889323 0 0.425524 0 0.051817 0.107012 0 3.862288 0
115
+ C C66 1 0.35613662 0.30121467 0.46750965 1 0 -0.122378 0 3.711656 0 0 -0.145508 0 3.957695 0 0 -0.151959 0 3.979141 0 -0.04083 0 -0.075397 -0.141348 0 3.944843 0
116
+ C C67 1 0.64386312 0.69878559 0.53249076 1 0 -0.122331 0 3.711687 0 0 -0.145483 0 3.957717 0 0 -0.151932 0 3.979162 0 -0.040924 0 -0.075392 -0.141322 0 3.944864 0
117
+ C C68 1 0.26239260 0.24778293 0.35459449 1 0 -0.014334 0 3.744222 0 0 0.007817 0 3.969839 0 0 0.005839 0 3.990756 0 -0.005432 0 0.00065 0.009091 0 3.956988 0
118
+ C C69 1 0.73760714 0.75221733 0.64540591 1 0 -0.014429 0 3.744311 0 0 0.007743 0 3.969909 0 0 0.005765 0 3.990825 0 -0.005575 0 0.000611 0.009018 0 3.957057 0
119
+ C C70 1 0.16124486 0.11069036 0.31674738 1 0 -0.111384 0 3.688431 0 0 -0.13338 0 3.933162 0 0 -0.138467 0 3.952086 0 -0.027949 0 -0.073358 -0.130977 0 3.9224 0
120
+ C C71 1 0.83875757 0.88930890 0.68325243 1 0 -0.111308 0 3.688385 0 0 -0.13335 0 3.933126 0 0 -0.138434 0 3.952046 0 -0.027824 0 -0.073343 -0.130947 0 3.922363 0
121
+ C C72 1 0.15885823 0.03203231 0.39159621 1 0 0.124403 0 3.673325 0 0 0.092931 0 3.920491 0 0 0.101266 0 3.934499 0 0.463963 0 0.048349 0.087137 0 3.912305 0
122
+ C C73 1 0.84114204 0.96796694 0.60840412 1 0 0.124418 0 3.673243 0 0 0.092968 0 3.920387 0 0 0.101302 0 3.934396 0 0.463976 0 0.04835 0.087174 0 3.912202 0
123
+ C C74 1 0.67694924 0.30617954 0.18829411 1 0 -0.015741 0 3.696979 0 0 0.007242 0 3.91918 0 0 0.004776 0 3.939602 0 -0.034007 0 0.006996 0.008677 0 3.90554 0
124
+ C C75 1 0.32305104 0.69381972 0.81170541 1 0 -0.015709 0 3.696982 0 0 0.007249 0 3.919212 0 0 0.004786 0 3.939632 0 -0.033927 0 0.00702 0.008686 0 3.905569 0
125
+ C C76 1 0.64686053 0.38666376 0.11027258 1 0 0.71324 0 3.863875 0 0 0.66565 0 4.158956 0 0 0.700144 0 4.14736 0 1.595444 0 0.234504 0.642201 0 4.166386 0
126
+ C C77 1 0.35313867 0.61333550 0.88972841 1 0 0.713217 0 3.863954 0 0 0.665625 0 4.159049 0 0 0.700121 0 4.147448 0 1.595462 0 0.234485 0.642177 0 4.166478 0
127
+ C C78 1 0.27420330 0.33307843 0.27318066 1 0 0.609369 0 3.988361 0 0 0.565892 0 4.285751 0 0 0.599434 0 4.275807 0 1.548052 0 0.185819 0.543026 0 4.292047 0
128
+ C C79 1 0.72579483 0.66692083 0.72681938 1 0 0.609311 0 3.988446 0 0 0.565846 0 4.285806 0 0 0.599387 0 4.275865 0 1.548048 0 0.185795 0.54298 0 4.2921 0
129
+ S S80 1 0.30358530 0.22959601 0.84983525 1 0 1.384249 0 5.569945 0 0 1.290716 0 6.084534 0 0 1.339543 0 6.057479 0 3.201489 0 0.546747 1.256839 0 6.102228 0
130
+ S S81 1 0.69641552 0.77040425 0.15016530 1 0 1.384328 0 5.569827 0 0 1.290736 0 6.084395 0 0 1.339582 0 6.057334 0 3.201482 0 0.546783 1.256864 0 6.102087 0
131
+ S S82 1 0.21498901 0.71749313 0.27436676 1 0 1.341184 0 5.605386 0 0 1.248063 0 6.118887 0 0 1.295818 0 6.094359 0 3.19349 0 0.527801 1.215295 0 6.134746 0
132
+ S S83 1 0.78501073 0.28250712 0.72563284 1 0 1.341103 0 5.605391 0 0 1.247992 0 6.118888 0 0 1.295741 0 6.094365 0 3.193474 0 0.527722 1.215224 0 6.134751 0
133
+ N N84 1 0.25085360 0.08452454 0.50055599 1 0 -0.285902 0 3.443884 0 0 -0.195368 0 3.72839 0 0 -0.208759 0 3.736554 0 -1.223935 0 -0.380597 -0.187183 0 3.722908 0
134
+ N N85 1 0.74914614 0.91547572 0.49944442 1 0 -0.285924 0 3.44397 0 0 -0.195418 0 3.728464 0 0 -0.208811 0 3.736644 0 -1.223959 0 -0.380611 -0.187233 0 3.722982 0
135
+ N N86 1 0.71944503 0.14293212 0.32376759 1 0 -0.296211 0 3.47813 0 0 -0.209013 0 3.773275 0 0 -0.221704 0 3.781869 0 -1.232061 0 -0.384595 -0.201308 0 3.767362 0
136
+ N N87 1 0.28055471 0.85706813 0.67623201 1 0 -0.296187 0 3.478152 0 0 -0.208984 0 3.773314 0 0 -0.221671 0 3.781889 0 -1.232075 0 -0.384587 -0.20128 0 3.767401 0
137
+ O O88 1 0.18046768 0.27711239 0.17210869 1 0 -0.695051 0 1.958156 0 0 -0.657092 0 2.199642 0 0 -0.680018 0 2.189302 0 -1.174405 0 -0.392285 -0.640889 0 2.206388 0
138
+ O O89 1 0.81953206 0.72288787 0.82789172 1 0 -0.695035 0 1.95817 0 0 -0.657081 0 2.199641 0 0 -0.680008 0 2.189307 0 -1.174401 0 -0.392269 -0.640877 0 2.206384 0
139
+ O O90 1 0.37901167 0.45465401 0.30358562 1 0 -0.670692 0 1.944598 0 0 -0.633203 0 2.182954 0 0 -0.655852 0 2.173477 0 -1.183481 0 -0.355386 -0.617191 0 2.189388 0
140
+ O O91 1 0.62098807 0.54534624 0.69641398 1 0 -0.670612 0 1.944626 0 0 -0.633133 0 2.182975 0 0 -0.655779 0 2.173498 0 -1.183488 0 -0.355357 -0.617121 0 2.189409 0
141
+ O O92 1 0.22293240 0.60749793 0.19550458 1 0 -0.808502 0 2.060577 0 0 -0.757982 0 2.339994 0 0 -0.78022 0 2.32367 0 -1.355148 0 -0.440843 -0.742155 0 2.350783 0
142
+ O O93 1 0.77706626 0.39250232 0.80449568 1 0 -0.808479 0 2.060497 0 0 -0.757953 0 2.339896 0 0 -0.78019 0 2.323573 0 -1.355151 0 -0.440844 -0.742126 0 2.350686 0
143
+ O O94 1 0.23388041 0.29312306 0.92418309 1 0 -0.761977 0 2.036398 0 0 -0.715138 0 2.311042 0 0 -0.736184 0 2.293938 0 -1.341313 0 -0.404221 -0.699768 0 2.322136 0
144
+ O O95 1 0.76611933 0.70687520 0.07581620 1 0 -0.762004 0 2.036418 0 0 -0.715132 0 2.31102 0 0 -0.736192 0 2.293915 0 -1.341318 0 -0.404232 -0.699764 0 2.322114 0
145
+ O O96 1 0.11932637 0.77134077 0.21128110 1 0 -0.657073 0 1.964484 0 0 -0.598474 0 2.197558 0 0 -0.619911 0 2.184052 0 -1.334657 0 -0.323365 -0.583452 0 2.206621 0
146
+ O O97 1 0.88067391 0.22866048 0.78871872 1 0 -0.657031 0 1.964475 0 0 -0.598439 0 2.197556 0 0 -0.619867 0 2.184049 0 -1.334631 0 -0.323334 -0.583414 0 2.206619 0
147
+ O O98 1 0.37192690 0.81834152 0.34620319 1 0 -0.661392 0 1.922529 0 0 -0.623674 0 2.184296 0 0 -0.642908 0 2.168463 0 -1.337979 0 -0.337258 -0.610148 0 2.194517 0
148
+ O O99 1 0.62807284 0.18165874 0.65379480 1 0 -0.661377 0 1.922594 0 0 -0.623657 0 2.184358 0 0 -0.642897 0 2.168528 0 -1.337963 0 -0.337202 -0.610135 0 2.194582 0
149
+ O O100 1 0.52498066 0.40867656 0.10615847 1 0 -0.780195 0 2.109242 0 0 -0.743206 0 2.381938 0 0 -0.766822 0 2.36919 0 -1.204346 0 -0.390749 -0.727119 0 2.390444 0
150
+ O O101 1 0.47501854 0.59132269 0.89384091 1 0 -0.780161 0 2.109279 0 0 -0.743158 0 2.381948 0 0 -0.766774 0 2.369196 0 -1.204333 0 -0.39073 -0.727071 0 2.390451 0
151
+ O O102 1 0.45204250 0.32797991 0.83212372 1 0 -0.78694 0 2.088992 0 0 -0.743973 0 2.373085 0 0 -0.76412 0 2.354738 0 -1.357909 0 -0.408003 -0.729602 0 2.38537 0
152
+ O O103 1 0.54795724 0.67202035 0.16787668 1 0 -0.786968 0 2.088861 0 0 -0.743981 0 2.372937 0 0 -0.764131 0 2.354587 0 -1.357903 0 -0.408005 -0.729611 0 2.385219 0
153
+ O O104 1 0.18678384 0.14118774 0.74295710 1 0 -0.653403 0 1.954353 0 0 -0.603197 0 2.216395 0 0 -0.625022 0 2.201692 0 -1.335227 0 -0.323519 -0.587645 0 2.225932 0
154
+ O O105 1 0.81321590 0.85881252 0.25704331 1 0 -0.653412 0 1.954336 0 0 -0.603202 0 2.216384 0 0 -0.625033 0 2.201679 0 -1.335242 0 -0.323528 -0.587649 0 2.225918 0
155
+ O O106 1 0.74387571 0.42630695 0.04997389 1 0 -0.723315 0 2.039895 0 0 -0.675451 0 2.286741 0 0 -0.699919 0 2.275815 0 -1.200669 0 -0.371547 -0.658626 0 2.293944 0
156
+ O O107 1 0.25612134 0.57369230 0.95002600 1 0 -0.723357 0 2.039931 0 0 -0.675489 0 2.286775 0 0 -0.699959 0 2.275845 0 -1.200706 0 -0.371567 -0.658665 0 2.293977 0
157
+ O O108 1 0.01391770 0.36838508 0.01015884 1 0 -0.907261 0 1.863966 0 0 -0.866948 0 2.060069 0 0 -0.883926 0 2.027658 0 -1.283898 0 -0.637237 -0.855034 0 2.083157 0
158
+ O O109 1 0.98608204 0.63161517 0.98984238 1 0 -0.907271 0 1.863936 0 0 -0.866976 0 2.060062 0 0 -0.883953 0 2.027648 0 -1.283907 0 -0.63722 -0.855062 0 2.083149 0
qmof_database/relaxed_structures/qmof-38494f2.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH24C26S2N2(ClO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.38271255
5
+ _cell_length_b 11.38381798
6
+ _cell_length_c 14.21043221
7
+ _cell_angle_alpha 102.22796163
8
+ _cell_angle_beta 102.23247165
9
+ _cell_angle_gamma 118.10509826
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH24C26S2N2(ClO4)2
12
+ _chemical_formula_sum 'Cd2 H48 C52 S4 N4 Cl4 O16'
13
+ _cell_volume 1480.03030290
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 0.97925402 0.97925971 0.99999347 1 0 1.127416 0 1.684897 0 0 0.93949 0 2.126045 0 0 0.993312 0 2.075447 0 0 0.769882 0.901399 0 2.160695 0
49
+ Cd Cd1 1 0.72918913 0.22921627 0.50000684 1 0 1.127815 0 1.684288 0 0 0.939895 0 2.125498 0 0 0.993732 0 2.074889 0 0 0.769903 0.901804 0 2.160168 0
50
+ H H2 1 0.05729105 0.17482551 0.56584486 1 0 0.113969 0 0.944868 0 0 0.124848 0 1.004655 0 0 0.12804 0 1.002667 0 0 0.106351 0.122514 0 1.006122 0
51
+ H H3 1 0.60903795 0.49152865 0.43428919 1 0 0.114162 0 0.944522 0 0 0.124989 0 1.00433 0 0 0.128175 0 1.002327 0 0 0.106848 0.122741 0 1.005661 0
52
+ H H4 1 0.24132060 0.85885586 0.93405612 1 0 0.114257 0 0.944648 0 0 0.125248 0 1.004162 0 0 0.128521 0 1.002052 0 0 0.106942 0.123 0 1.005489 0
53
+ H H5 1 0.92488686 0.30742991 0.06583530 1 0 0.11385 0 0.944463 0 0 0.124801 0 1.004182 0 0 0.128044 0 1.002122 0 0 0.106371 0.122445 0 1.005672 0
54
+ H H6 1 0.08394968 0.35478486 0.71342108 1 0 0.120768 0 0.976448 0 0 0.128291 0 1.039582 0 0 0.132372 0 1.036678 0 0 0.104385 0.125204 0 1.041934 0
55
+ H H7 1 0.64135340 0.37053535 0.28670407 1 0 0.120432 0 0.975832 0 0 0.127531 0 1.039456 0 0 0.131703 0 1.036457 0 0 0.104017 0.124469 0 1.041774 0
56
+ H H8 1 0.12046502 0.89139747 0.78654383 1 0 0.120759 0 0.975731 0 0 0.127521 0 1.039786 0 0 0.131691 0 1.036787 0 0 0.104114 0.124466 0 1.042093 0
57
+ H H9 1 0.10486096 0.33408549 0.21341885 1 0 0.120423 0 0.976515 0 0 0.127965 0 1.039671 0 0 0.132046 0 1.036777 0 0 0.104277 0.124909 0 1.041987 0
58
+ H H10 1 0.50620603 0.65982815 0.72612688 1 0 0.122198 0 0.969427 0 0 0.12776 0 1.035278 0 0 0.13182 0 1.032644 0 0 0.101468 0.124768 0 1.037355 0
59
+ H H11 1 0.93349676 0.77993822 0.27375842 1 0 0.122185 0 0.967566 0 0 0.128071 0 1.033226 0 0 0.132225 0 1.030503 0 0 0.101696 0.125008 0 1.035414 0
60
+ H H12 1 0.53004747 0.18370957 0.77387402 1 0 0.122153 0 0.967626 0 0 0.127895 0 1.033488 0 0 0.13196 0 1.030869 0 0 0.101564 0.124832 0 1.035658 0
61
+ H H13 1 0.40986906 0.75638363 0.22625192 1 0 0.122053 0 0.96912 0 0 0.127435 0 1.035195 0 0 0.131493 0 1.032573 0 0 0.101277 0.124427 0 1.037277 0
62
+ H H14 1 0.47337549 0.47853651 0.57158606 1 0 0.098973 0 0.963354 0 0 0.105124 0 1.032061 0 0 0.108796 0 1.02926 0 0 0.100732 0.102639 0 1.033755 0
63
+ H H15 1 0.90683069 0.90174538 0.42832584 1 0 0.099945 0 0.964727 0 0 0.106202 0 1.033153 0 0 0.109888 0 1.030334 0 0 0.10146 0.103714 0 1.034854 0
64
+ H H16 1 0.65171723 0.15684590 0.92839314 1 0 0.100014 0 0.964956 0 0 0.106235 0 1.033391 0 0 0.109925 0 1.03056 0 0 0.101488 0.103742 0 1.035105 0
65
+ H H17 1 0.22859258 0.72353333 0.07161408 1 0 0.099025 0 0.963551 0 0 0.105268 0 1.032191 0 0 0.108946 0 1.029377 0 0 0.100867 0.102776 0 1.033894 0
66
+ H H18 1 0.01894823 0.14365647 0.37663385 1 0 0.15954 0 0.921372 0 0 0.172845 0 0.978829 0 0 0.176335 0 0.976517 0 0 0.114622 0.17043 0 0.980479 0
67
+ H H19 1 0.76705539 0.64228866 0.62337075 1 0 0.158589 0 0.92307 0 0 0.171846 0 0.98085 0 0 0.17534 0 0.978548 0 0 0.114307 0.169399 0 0.982556 0
68
+ H H20 1 0.39208401 0.01672720 0.12331579 1 0 0.15846 0 0.922918 0 0 0.171824 0 0.980541 0 0 0.175323 0 0.978231 0 0 0.114201 0.169366 0 0.982229 0
69
+ H H21 1 0.89347242 0.26875819 0.87668224 1 0 0.159329 0 0.922205 0 0 0.172632 0 0.979631 0 0 0.176116 0 0.977316 0 0 0.114508 0.17023 0 0.981258 0
70
+ H H22 1 0.15795471 0.28833951 0.35704402 1 0 0.137835 0 0.937869 0 0 0.146559 0 1.003209 0 0 0.149955 0 1.0014 0 0 0.10535 0.144156 0 1.004698 0
71
+ H H23 1 0.93131839 0.80084896 0.64285620 1 0 0.138385 0 0.936739 0 0 0.147179 0 1.002144 0 0 0.150602 0 1.000331 0 0 0.1057 0.14475 0 1.003661 0
72
+ H H24 1 0.55064843 0.18100267 0.14286235 1 0 0.138369 0 0.936788 0 0 0.147182 0 1.002064 0 0 0.150607 0 1.000245 0 0 0.105726 0.144741 0 1.003562 0
73
+ H H25 1 0.03821241 0.40776686 0.85712776 1 0 0.138121 0 0.937657 0 0 0.146888 0 1.002762 0 0 0.150271 0 1.000984 0 0 0.105435 0.144485 0 1.004243 0
74
+ H H26 1 0.76974668 0.64463274 0.87049632 1 0 0.091144 0 0.939555 0 0 0.097463 0 1.004472 0 0 0.100219 0 1.001986 0 0 0.11785 0.095475 0 1.006274 0
75
+ H H27 1 0.77406748 0.89920245 0.12923203 1 0 0.089937 0 0.939438 0 0 0.096223 0 1.004514 0 0 0.098972 0 1.002028 0 0 0.117437 0.09423 0 1.006329 0
76
+ H H28 1 0.64925193 0.02415785 0.62952049 1 0 0.09014 0 0.939118 0 0 0.09656 0 1.004114 0 0 0.099302 0 1.001639 0 0 0.117496 0.09458 0 1.005921 0
77
+ H H29 1 0.39473541 0.01974331 0.37069789 1 0 0.091166 0 0.940019 0 0 0.097687 0 1.004626 0 0 0.100449 0 1.002135 0 0 0.118093 0.095694 0 1.006427 0
78
+ H H30 1 0.55541788 0.42657395 0.86367728 1 0 0.115333 0 0.940441 0 0 0.12683 0 0.998777 0 0 0.129918 0 0.998161 0 0 0.109805 0.124641 0 0.999363 0
79
+ H H31 1 0.56292341 0.69179547 0.13620222 1 0 0.116325 0 0.940806 0 0 0.127414 0 0.999182 0 0 0.130477 0 0.998601 0 0 0.110337 0.125249 0 0.999742 0
80
+ H H32 1 0.44188426 0.81293347 0.63642772 1 0 0.116405 0 0.940148 0 0 0.127464 0 0.998652 0 0 0.130529 0 0.998081 0 0 0.110352 0.125295 0 0.999215 0
81
+ H H33 1 0.17669576 0.80533467 0.36377296 1 0 0.115311 0 0.940704 0 0 0.126714 0 0.999153 0 0 0.129785 0 0.998573 0 0 0.109913 0.124538 0 0.999701 0
82
+ H H34 1 0.49778299 0.46181361 0.16491029 1 0 0.10266 0 0.978481 0 0 0.110098 0 1.045495 0 0 0.112458 0 1.046236 0 0 0.101475 0.108471 0 1.045111 0
83
+ H H35 1 0.29683045 0.33289454 0.83516335 1 0 0.103715 0 0.978398 0 0 0.110788 0 1.045732 0 0 0.113216 0 1.046419 0 0 0.101525 0.10905 0 1.045484 0
84
+ H H36 1 0.08294629 0.54674070 0.33513283 1 0 0.103564 0 0.978076 0 0 0.110628 0 1.045422 0 0 0.113126 0 1.046031 0 0 0.101379 0.108884 0 1.045171 0
85
+ H H37 1 0.21156661 0.74762620 0.66483647 1 0 0.102824 0 0.978318 0 0 0.110231 0 1.04541 0 0 0.112583 0 1.046149 0 0 0.101591 0.108605 0 1.045023 0
86
+ H H38 1 0.28192763 0.24428471 0.15740786 1 0 0.085944 0 0.926793 0 0 0.097252 0 0.983252 0 0 0.09955 0 0.981558 0 0 0.12032 0.095579 0 0.984482 0
87
+ H H39 1 0.08682607 0.12454774 0.84271099 1 0 0.087315 0 0.927265 0 0 0.097972 0 0.98425 0 0 0.100165 0 0.982702 0 0 0.120301 0.096354 0 0.985432 0
88
+ H H40 1 0.87444783 0.33672337 0.34258996 1 0 0.087379 0 0.927055 0 0 0.098 0 0.984125 0 0 0.100193 0 0.982581 0 0 0.120268 0.096335 0 0.985357 0
89
+ H H41 1 0.99394341 0.53178158 0.65726716 1 0 0.085778 0 0.927119 0 0 0.097242 0 0.983392 0 0 0.099521 0 0.981721 0 0 0.120202 0.095566 0 0.984655 0
90
+ H H42 1 0.77240611 0.04941064 0.97447231 1 0 0.411286 0 0.899901 0 0 0.379462 0 0.966432 0 0 0.38999 0 0.951238 0 0 0.280552 0.372094 0 0.97704 0
91
+ H H43 1 0.07483154 0.79787247 0.02547071 1 0 0.408926 0 0.902367 0 0 0.37746 0 0.968453 0 0 0.387989 0 0.953263 0 0 0.280074 0.370088 0 0.97907 0
92
+ H H44 1 0.54813240 0.32519518 0.52554734 1 0 0.40892 0 0.902453 0 0 0.377565 0 0.96841 0 0 0.388081 0 0.953202 0 0 0.280069 0.37021 0 0.979031 0
93
+ H H45 1 0.79953652 0.02257724 0.47453121 1 0 0.410908 0 0.900408 0 0 0.379217 0 0.966733 0 0 0.389744 0 0.95154 0 0 0.280508 0.371862 0 0.97732 0
94
+ H H46 1 0.77529970 0.97651185 0.86400731 1 0 0.408188 0 0.903303 0 0 0.375871 0 0.969324 0 0 0.387845 0 0.952055 0 0 0.276677 0.367447 0 0.981444 0
95
+ H H47 1 0.11253103 0.91127299 0.13597335 1 0 0.40821 0 0.903109 0 0 0.375926 0 0.969103 0 0 0.387914 0 0.951797 0 0 0.276714 0.367513 0 0.981215 0
96
+ H H48 1 0.66142512 0.36268192 0.63601448 1 0 0.408032 0 0.90339 0 0 0.37568 0 0.969448 0 0 0.387657 0 0.952155 0 0 0.276748 0.367273 0 0.981556 0
97
+ H H49 1 0.72667261 0.02540263 0.36401421 1 0 0.40831 0 0.903171 0 0 0.376001 0 0.969148 0 0 0.387981 0 0.951873 0 0 0.276781 0.367586 0 0.981253 0
98
+ C C50 1 0.26449801 0.31734372 0.55984100 1 0 -0.08088 0 3.773328 0 0 -0.056059 0 4.025694 0 0 -0.059531 0 4.049637 0 0 -0.0316 -0.054097 0 4.010017 0
99
+ C C51 1 0.75746761 0.70467780 0.44018394 1 0 -0.081393 0 3.778278 0 0 -0.056267 0 4.030101 0 0 -0.059715 0 4.054007 0 0 -0.031683 -0.054308 0 4.014415 0
100
+ C C52 1 0.45455657 0.00735237 0.94007755 1 0 -0.080877 0 3.777839 0 0 -0.055959 0 4.029976 0 0 -0.059399 0 4.053909 0 0 -0.031576 -0.054003 0 4.014288 0
101
+ C C53 1 0.06737851 0.51463346 0.05985911 1 0 -0.08179 0 3.773736 0 0 -0.056497 0 4.025524 0 0 -0.059974 0 4.04948 0 0 -0.031774 -0.054533 0 4.009804 0
102
+ C C54 1 0.15531119 0.28072262 0.59977175 1 0 -0.064787 0 3.741408 0 0 -0.086789 0 3.991429 0 0 -0.087316 0 4.011406 0 0 -0.088146 -0.086316 0 3.978026 0
103
+ C C55 1 0.68098768 0.55558639 0.40032754 1 0 -0.065292 0 3.743346 0 0 -0.087445 0 3.993393 0 0 -0.087984 0 4.013408 0 0 -0.088565 -0.086926 0 3.979936 0
104
+ C C56 1 0.30543892 0.93084172 0.90014320 1 0 -0.065391 0 3.743051 0 0 -0.087536 0 3.992951 0 0 -0.088148 0 4.012931 0 0 -0.08849 -0.087002 0 3.979483 0
105
+ C C57 1 0.03078674 0.40545579 0.09978611 1 0 -0.064259 0 3.741094 0 0 -0.086426 0 3.990906 0 0 -0.086995 0 4.010877 0 0 -0.087987 -0.085978 0 3.977539 0
106
+ C C58 1 0.17143271 0.38167293 0.68484990 1 0 -0.132609 0 3.744696 0 0 -0.154058 0 3.997084 0 0 -0.156919 0 4.015647 0 0 -0.097992 -0.151981 0 3.984703 0
107
+ C C59 1 0.69683055 0.48658782 0.31525300 1 0 -0.132785 0 3.745339 0 0 -0.15379 0 3.997996 0 0 -0.156715 0 4.016451 0 0 -0.097591 -0.151781 0 3.985675 0
108
+ C C60 1 0.23651397 0.94679907 0.81509116 1 0 -0.132665 0 3.744097 0 0 -0.153438 0 3.996849 0 0 -0.15636 0 4.015328 0 0 -0.097661 -0.151417 0 3.984506 0
109
+ C C61 1 0.13173454 0.42157746 0.18487070 1 0 -0.132159 0 3.744703 0 0 -0.153639 0 3.997067 0 0 -0.156518 0 4.01566 0 0 -0.097659 -0.15162 0 3.984624 0
110
+ C C62 1 0.29834340 0.51647092 0.73005122 1 0 0.130098 0 3.812306 0 0 0.140576 0 4.079137 0 0 0.1445 0 4.100306 0 0 0.00858 0.137681 0 4.064908 0
111
+ C C63 1 0.78632826 0.56822702 0.26997667 1 0 0.132217 0 3.811658 0 0 0.142699 0 4.078177 0 0 0.146652 0 4.099308 0 0 0.009083 0.139742 0 4.063927 0
112
+ C C64 1 0.31824374 0.03643039 0.76992449 1 0 0.131834 0 3.811439 0 0 0.142297 0 4.07791 0 0 0.146251 0 4.09902 0 0 0.008779 0.139347 0 4.063656 0
113
+ C C65 1 0.26651230 0.54850898 0.23009973 1 0 0.130164 0 3.81224 0 0 0.14066 0 4.079004 0 0 0.144606 0 4.100143 0 0 0.00844 0.137779 0 4.06473 0
114
+ C C66 1 0.40781490 0.55408730 0.69054334 1 0 -0.135469 0 3.741135 0 0 -0.155167 0 3.989762 0 0 -0.158826 0 4.009986 0 0 -0.097913 -0.152616 0 3.976241 0
115
+ C C67 1 0.86339909 0.71720286 0.30939922 1 0 -0.13553 0 3.738457 0 0 -0.155505 0 3.987017 0 0 -0.159275 0 4.007236 0 0 -0.098541 -0.152872 0 3.973518 0
116
+ C C68 1 0.46722082 0.11351363 0.80942980 1 0 -0.135342 0 3.73877 0 0 -0.155179 0 3.987347 0 0 -0.158885 0 4.007624 0 0 -0.098472 -0.152554 0 3.973839 0
117
+ C C69 1 0.30410715 0.65800517 0.19062034 1 0 -0.135319 0 3.740567 0 0 -0.154844 0 3.98921 0 0 -0.158515 0 4.009437 0 0 -0.097784 -0.152307 0 3.97569 0
118
+ C C70 1 0.38971478 0.45278950 0.60409290 1 0 -0.060603 0 3.745819 0 0 -0.081157 0 3.990113 0 0 -0.081364 0 4.010061 0 0 -0.088182 -0.080929 0 3.976623 0
119
+ C C71 1 0.84859883 0.78560211 0.39587183 1 0 -0.062452 0 3.748041 0 0 -0.083267 0 3.992602 0 0 -0.083494 0 4.012571 0 0 -0.089115 -0.08313 0 3.979144 0
120
+ C C72 1 0.53555567 0.09859456 0.89586170 1 0 -0.062934 0 3.749067 0 0 -0.083633 0 3.993591 0 0 -0.083858 0 4.013534 0 0 -0.089139 -0.08351 0 3.980156 0
121
+ C C73 1 0.20282330 0.63988020 0.10412464 1 0 -0.060439 0 3.745732 0 0 -0.081255 0 3.989894 0 0 -0.081473 0 4.009869 0 0 -0.088201 -0.081056 0 3.976386 0
122
+ C C74 1 0.11512188 0.17889636 0.35587237 1 0 -0.391785 0 3.565608 0 0 -0.425517 0 3.821411 0 0 -0.432527 0 3.823407 0 0 -0.158189 -0.42076 0 3.820096 0
123
+ C C75 1 0.82307377 0.75920482 0.64412133 1 0 -0.391174 0 3.564832 0 0 -0.425169 0 3.821615 0 0 -0.432278 0 3.82369 0 0 -0.158443 -0.420371 0 3.820297 0
124
+ C C76 1 0.50902651 0.07274915 0.14405527 1 0 -0.391222 0 3.56439 0 0 -0.425386 0 3.821152 0 0 -0.432496 0 3.823242 0 0 -0.158565 -0.420496 0 3.819679 0
125
+ C C77 1 0.92873798 0.36491802 0.85590946 1 0 -0.392015 0 3.565968 0 0 -0.425597 0 3.821614 0 0 -0.432586 0 3.823595 0 0 -0.158058 -0.420842 0 3.820269 0
126
+ C C78 1 0.08037150 0.07547488 0.25063725 1 0 0.71773 0 3.873765 0 0 0.669505 0 4.174555 0 0 0.703397 0 4.167639 0 0 0.205463 0.646517 0 4.178404 0
127
+ C C79 1 0.82499786 0.82978057 0.74937639 1 0 0.718203 0 3.877434 0 0 0.669699 0 4.179055 0 0 0.703613 0 4.172076 0 0 0.205249 0.64672 0 4.182881 0
128
+ C C80 1 0.57965774 0.07464323 0.24929370 1 0 0.71805 0 3.875994 0 0 0.669734 0 4.177271 0 0 0.703622 0 4.170339 0 0 0.20553 0.646754 0 4.181055 0
129
+ C C81 1 0.82538369 0.33027065 0.75065473 1 0 0.717585 0 3.873978 0 0 0.66914 0 4.175078 0 0 0.703024 0 4.16816 0 0 0.204978 0.64614 0 4.178921 0
130
+ C C82 1 0.71889386 0.65026847 0.92677234 1 0 0.134579 0 3.713293 0 0 0.100862 0 3.972203 0 0 0.108291 0 3.990253 0 0 0.046189 0.096 0 3.959928 0
131
+ C C83 1 0.72341795 0.79206549 0.07299719 1 0 0.136429 0 3.71011 0 0 0.10278 0 3.968774 0 0 0.110236 0 3.986768 0 0 0.04675 0.097919 0 3.956528 0
132
+ C C84 1 0.54210925 0.97346498 0.57325585 1 0 0.136401 0 3.710313 0 0 0.102658 0 3.969123 0 0 0.110108 0 3.987141 0 0 0.04665 0.097806 0 3.956885 0
133
+ C C85 1 0.40036142 0.96887607 0.42696359 1 0 0.133997 0 3.714136 0 0 0.100282 0 3.972946 0 0 0.107708 0 3.99099 0 0 0.045783 0.09543 0 3.960657 0
134
+ C C86 1 0.59952903 0.52928879 0.92358797 1 0 -0.154504 0 3.697413 0 0 -0.174979 0 3.949774 0 0 -0.182841 0 3.970995 0 0 -0.080208 -0.169773 0 3.935387 0
135
+ C C87 1 0.60568206 0.67592216 0.07627251 1 0 -0.156776 0 3.700369 0 0 -0.176799 0 3.952626 0 0 -0.184647 0 3.973794 0 0 -0.080939 -0.171569 0 3.938207 0
136
+ C C88 1 0.42596735 0.85564619 0.57646662 1 0 -0.157027 0 3.699255 0 0 -0.177191 0 3.952289 0 0 -0.185022 0 3.973392 0 0 -0.081249 -0.171972 0 3.937847 0
137
+ C C89 1 0.27938708 0.84944546 0.42371818 1 0 -0.153446 0 3.697808 0 0 -0.173862 0 3.950328 0 0 -0.181719 0 3.971541 0 0 -0.079856 -0.168636 0 3.93589 0
138
+ C C90 1 0.54117617 0.54117074 0.99996075 1 0 0.090099 0 3.782117 0 0 0.100361 0 4.014405 0 0 0.104707 0 4.035069 0 0 0.010156 0.097709 0 4.00017 0
139
+ C C91 1 0.29121341 0.79104290 0.50007313 1 0 0.089108 0 3.782581 0 0 0.099152 0 4.01538 0 0 0.103503 0 4.036054 0 0 0.009693 0.096481 0 4.001106 0
140
+ C C92 1 0.41537647 0.41539119 0.00001716 1 0 0.099981 0 3.758282 0 0 0.113646 0 3.984078 0 0 0.11763 0 4.004943 0 0 0.014748 0.111061 0 3.970083 0
141
+ C C93 1 0.16534893 0.66519251 0.50000265 1 0 0.100368 0 3.75791 0 0 0.114138 0 3.983647 0 0 0.118113 0 4.004521 0 0 0.015039 0.111575 0 3.969623 0
142
+ C C94 1 0.40936704 0.38980031 0.09161878 1 0 -0.154311 0 3.703225 0 0 -0.172732 0 3.949029 0 0 -0.180446 0 3.970972 0 0 -0.081749 -0.167785 0 3.934415 0
143
+ C C95 1 0.29812619 0.31777364 0.90845141 1 0 -0.155911 0 3.704323 0 0 -0.17394 0 3.949625 0 0 -0.181721 0 3.971505 0 0 -0.082153 -0.168909 0 3.935162 0
144
+ C C96 1 0.06776923 0.54797671 0.40840423 1 0 -0.155601 0 3.703218 0 0 -0.173535 0 3.948375 0 0 -0.181367 0 3.970218 0 0 -0.081875 -0.168489 0 3.933856 0
145
+ C C97 1 0.13960055 0.65919491 0.59155993 1 0 -0.154488 0 3.703183 0 0 -0.172901 0 3.949008 0 0 -0.180605 0 3.97093 0 0 -0.081796 -0.167937 0 3.934421 0
146
+ C C98 1 0.28963342 0.26890546 0.08803049 1 0 0.13845 0 3.706602 0 0 0.107904 0 3.957921 0 0 0.114698 0 3.977319 0 0 0.050395 0.103485 0 3.94461 0
147
+ C C99 1 0.18083017 0.20166110 0.91207532 1 0 0.136915 0 3.710708 0 0 0.106855 0 3.961801 0 0 0.113729 0 3.981186 0 0 0.050223 0.102397 0 3.948554 0
148
+ C C100 1 0.95156505 0.43071475 0.41197773 1 0 0.136934 0 3.710838 0 0 0.106867 0 3.961888 0 0 0.113736 0 3.981302 0 0 0.050377 0.102462 0 3.948619 0
149
+ C C101 1 0.01863104 0.53948793 0.58791344 1 0 0.13886 0 3.706725 0 0 0.108187 0 3.958004 0 0 0.115003 0 3.977401 0 0 0.050682 0.103787 0 3.944768 0
150
+ S S102 1 0.24853212 0.18336687 0.45533877 1 0 0.609574 0 3.628381 0 0 0.562334 0 4.063083 0 0 0.580907 0 4.058837 0 0 0.291354 0.549296 0 4.065783 0
151
+ S S103 1 0.72800172 0.79316433 0.54472397 1 0 0.609061 0 3.628626 0 0 0.561952 0 4.06344 0 0 0.580492 0 4.059213 0 0 0.290796 0.548981 0 4.066086 0
152
+ S S104 1 0.54297121 0.97777848 0.04458790 1 0 0.609295 0 3.628248 0 0 0.562005 0 4.063176 0 0 0.580541 0 4.05895 0 0 0.290799 0.549011 0 4.065784 0
153
+ S S105 1 0.93319327 0.49835769 0.95532894 1 0 0.610419 0 3.627632 0 0 0.562892 0 4.062247 0 0 0.581461 0 4.058006 0 0 0.291555 0.549872 0 4.064914 0
154
+ N N106 1 0.77950271 0.77950354 0.99986321 1 0 -0.346955 0 3.260242 0 0 -0.268287 0 3.524973 0 0 -0.288251 0 3.543079 0 0 -0.330424 -0.254459 0 3.512442 0
155
+ N N107 1 0.52958412 0.02954849 0.50011797 1 0 -0.346734 0 3.260999 0 0 -0.26811 0 3.525915 0 0 -0.288077 0 3.544009 0 0 -0.329975 -0.254274 0 3.513403 0
156
+ N N108 1 0.17686501 0.17690394 0.00006513 1 0 -0.324835 0 3.252916 0 0 -0.246201 0 3.515671 0 0 -0.266807 0 3.536166 0 0 -0.328682 -0.231901 0 3.501248 0
157
+ N N109 1 0.92669741 0.42673296 0.49992397 1 0 -0.325466 0 3.253822 0 0 -0.246819 0 3.516675 0 0 -0.26743 0 3.53716 0 0 -0.329118 -0.232528 0 3.502285 0
158
+ Cl Cl110 1 0.31994122 0.63934822 0.83883701 1 0 -0.108931 0 1.378484 0 0 -0.093271 0 1.615273 0 0 -0.098038 0 1.612867 0 0 0.004118 -0.089736 0 1.617021 0
159
+ Cl Cl111 1 0.80032430 0.48096609 0.16116554 1 0 -0.108949 0 1.377542 0 0 -0.093317 0 1.614113 0 0 -0.098084 0 1.611691 0 0 0.004443 -0.089699 0 1.615768 0
160
+ Cl Cl112 1 0.23106785 0.05054160 0.66112982 1 0 -0.10909 0 1.377841 0 0 -0.093405 0 1.614391 0 0 -0.098178 0 1.61197 0 0 0.004384 -0.089789 0 1.616039 0
161
+ Cl Cl113 1 0.38935484 0.57010553 0.33892317 1 0 -0.108792 0 1.378439 0 0 -0.093105 0 1.615174 0 0 -0.097884 0 1.612761 0 0 0.004218 -0.089588 0 1.616914 0
162
+ O O114 1 0.38518610 0.25427307 0.43366260 1 0 -0.60991 0 1.926049 0 0 -0.552781 0 2.176724 0 0 -0.573816 0 2.167715 0 0 -0.34661 -0.537886 0 2.182288 0
163
+ O O115 1 0.82056934 0.95149360 0.56644926 1 0 -0.609973 0 1.925564 0 0 -0.552583 0 2.176173 0 0 -0.57357 0 2.167185 0 0 -0.346229 -0.537729 0 2.181699 0
164
+ O O116 1 0.70132963 0.07032770 0.06633524 1 0 -0.610309 0 1.925531 0 0 -0.552661 0 2.176123 0 0 -0.573662 0 2.167157 0 0 -0.346285 -0.537777 0 2.181647 0
165
+ O O117 1 0.00384401 0.63488737 0.93347848 1 0 -0.610592 0 1.924764 0 0 -0.553376 0 2.175402 0 0 -0.574419 0 2.166419 0 0 -0.346928 -0.538499 0 2.181004 0
166
+ O O118 1 0.09716658 0.97278378 0.24810383 1 0 -0.634867 0 1.930834 0 0 -0.579419 0 2.145589 0 0 -0.603945 0 2.135247 0 0 -0.322648 -0.562293 0 2.152168 0
167
+ O O119 1 0.72466633 0.84883055 0.75194890 1 0 -0.63474 0 1.932506 0 0 -0.579196 0 2.147576 0 0 -0.603711 0 2.137247 0 0 -0.322191 -0.562016 0 2.154057 0
168
+ O O120 1 0.59911172 0.97455698 0.25184434 1 0 -0.634371 0 1.931424 0 0 -0.578922 0 2.146327 0 0 -0.603404 0 2.13599 0 0 -0.322442 -0.561735 0 2.152808 0
169
+ O O121 1 0.72256671 0.34688815 0.74807563 1 0 -0.634987 0 1.931207 0 0 -0.579354 0 2.145964 0 0 -0.603864 0 2.135622 0 0 -0.322502 -0.56217 0 2.152498 0
170
+ O O122 1 0.03600143 0.10447640 0.17416033 1 0 -0.646603 0 1.976042 0 0 -0.577152 0 2.217903 0 0 -0.606077 0 2.207037 0 0 -0.326043 -0.556799 0 2.224458 0
171
+ O O123 1 0.93072205 0.86229406 0.82582071 1 0 -0.646707 0 1.978695 0 0 -0.576961 0 2.220587 0 0 -0.605884 0 2.209732 0 0 -0.325658 -0.556645 0 2.227157 0
172
+ O O124 1 0.61178049 0.18012246 0.32575859 1 0 -0.647134 0 1.978159 0 0 -0.577472 0 2.219981 0 0 -0.606412 0 2.209198 0 0 -0.325669 -0.557114 0 2.226471 0
173
+ O O125 1 0.85461153 0.28623504 0.67422114 1 0 -0.646212 0 1.976262 0 0 -0.576744 0 2.218212 0 0 -0.605668 0 2.207369 0 0 -0.32554 -0.556383 0 2.22482 0
174
+ O O126 1 0.83313006 0.05949301 0.93174339 1 0 -0.845128 0 1.863553 0 0 -0.78352 0 2.051341 0 0 -0.807259 0 2.018565 0 0 -0.594284 -0.766896 0 2.073913 0
175
+ O O127 1 0.12770474 0.90131685 0.06820503 1 0 -0.842829 0 1.864935 0 0 -0.781441 0 2.052037 0 0 -0.805155 0 2.019286 0 0 -0.593902 -0.764917 0 2.074652 0
176
+ O O128 1 0.65158239 0.37793850 0.56827985 1 0 -0.842693 0 1.865048 0 0 -0.781407 0 2.052263 0 0 -0.805125 0 2.019717 0 0 -0.593856 -0.76484 0 2.074693 0
177
+ O O129 1 0.80960354 0.08327566 0.43179134 1 0 -0.845056 0 1.864134 0 0 -0.783436 0 2.051779 0 0 -0.807182 0 2.01901 0 0 -0.594274 -0.766845 0 2.074365 0
qmof_database/relaxed_structures/qmof-3a19adf.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH5C5N2ClO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.51785608
5
+ _cell_length_b 10.94871415
6
+ _cell_length_c 12.83603707
7
+ _cell_angle_alpha 90.00026077
8
+ _cell_angle_beta 89.99946478
9
+ _cell_angle_gamma 104.02635039
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH5C5N2ClO3
12
+ _chemical_formula_sum 'Cu4 H20 C20 N8 Cl4 O12'
13
+ _cell_volume 752.34791043
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.93756815 0.66145109 0.77636433 1 0.78417 -0.678253 1.941408 -0.482 0.759289 -0.776545 2.353581 -0.6 0.844737 -0.857329 2.285224 -0.69 0.677358 0.710057 -0.710198 2.399963 -0.536
45
+ Cu Cu1 1 0.56243477 0.83855094 0.27636221 1 0.784188 0.678255 1.941399 0.482 0.759403 0.776565 2.353618 0.6 0.844799 0.85733 2.285185 0.69 0.677381 0.710138 0.710193 2.399965 0.536
46
+ Cu Cu2 1 0.06243301 0.33855012 0.22363729 1 0.784213 0.67826 1.941361 0.482 0.759396 0.776554 2.35352 0.6 0.844789 0.857327 2.285164 0.69 0.677385 0.710164 0.710202 2.399898 0.536
47
+ Cu Cu3 1 0.43755967 0.16144739 0.72363630 1 0.78417 -0.678252 1.941417 -0.482 0.759354 -0.776549 2.353584 -0.6 0.844782 -0.857325 2.285183 -0.69 0.677396 0.710132 -0.710195 2.399953 -0.536
48
+ H H4 1 0.41572605 0.39320879 0.59910614 1 0.126695 -0.001634 0.948611 -0.002 0.128854 -0.001486 1.016502 -0.002 0.132029 -0.001044 1.013824 -0.002 0.132672 0.126215 -0.001817 1.018893 -0.003
49
+ H H5 1 0.08426013 0.10678450 0.09910928 1 0.126642 0.001635 0.948701 0.002 0.128813 0.001486 1.016524 0.002 0.131987 0.001044 1.013846 0.002 0.132683 0.126174 0.001818 1.018916 0.003
50
+ H H6 1 0.58426126 0.60678572 0.40089081 1 0.12668 0.001642 0.948716 0.002 0.128872 0.001486 1.016519 0.002 0.132046 0.001044 1.013842 0.002 0.132675 0.126232 0.001817 1.018909 0.003
51
+ H H7 1 0.91573599 0.89321760 0.90089001 1 0.126636 -0.001634 0.948711 -0.002 0.128809 -0.001486 1.016543 -0.002 0.131983 -0.001044 1.013864 -0.002 0.132689 0.126169 -0.001817 1.018935 -0.003
52
+ H H8 1 0.18897380 0.25783884 0.89696619 1 0.111627 -0.001351 0.932527 -0.002 0.114893 -0.001177 0.998418 -0.002 0.118056 -0.000837 0.995037 -0.002 0.126995 0.112189 -0.001451 1.001546 -0.002
53
+ H H9 1 0.31102668 0.24216398 0.39696502 1 0.111582 0.001358 0.932619 0.002 0.11489 0.001177 0.998487 0.002 0.118053 0.000837 0.995105 0.002 0.126995 0.112187 0.001451 1.001615 0.002
54
+ H H10 1 0.81103016 0.74216052 0.10303309 1 0.111509 0.001357 0.932478 0.002 0.114768 0.001177 0.998403 0.002 0.11793 0.000837 0.995023 0.002 0.126954 0.112064 0.001451 1.001535 0.002
55
+ H H11 1 0.68897995 0.75783727 0.60303505 1 0.111611 -0.001353 0.932611 -0.002 0.114894 -0.001177 0.998489 -0.002 0.118057 -0.000837 0.995107 -0.002 0.127002 0.112189 -0.001451 1.001617 -0.002
56
+ H H12 1 0.94792941 0.42625657 0.91642422 1 0.110301 -0.001452 0.929099 -0.002 0.115446 -0.001351 0.991486 -0.002 0.118713 -0.000986 0.988257 -0.002 0.123009 0.112981 -0.001617 0.99401 -0.002
57
+ H H13 1 0.55207221 0.07374661 0.41642192 1 0.110264 0.001454 0.92916 0.002 0.115418 0.001351 0.991526 0.002 0.118685 0.000987 0.9883 0.002 0.123025 0.112951 0.001617 0.994048 0.002
58
+ H H14 1 0.05207315 0.57374371 0.08357740 1 0.110315 0.001451 0.9292 0.002 0.115471 0.001351 0.991549 0.002 0.118737 0.000986 0.988323 0.002 0.12304 0.113004 0.001617 0.994072 0.002
59
+ H H15 1 0.44793217 0.92625369 0.58357815 1 0.11033 -0.001456 0.929076 -0.002 0.11548 -0.001351 0.991447 -0.002 0.118748 -0.000987 0.988218 -0.002 0.123032 0.11301 -0.001617 0.993968 -0.002
60
+ H H16 1 0.25138377 0.80502280 0.92938599 1 0.410539 -9.1e-05 0.90069 0.0 0.38346 -3e-05 0.95966 0.0 0.396444 -2.4e-05 0.940871 0.0 0.278397 0.374528 -1.8e-05 0.972558 0.0
61
+ H H17 1 0.24862190 0.69497947 0.42938723 1 0.410559 9.2e-05 0.900663 0.0 0.383474 3e-05 0.959641 0.0 0.396458 2.4e-05 0.940852 0.0 0.278403 0.374536 1.8e-05 0.972545 0.0
62
+ H H18 1 0.74861781 0.19497935 0.07061252 1 0.410551 9.1e-05 0.900672 0.0 0.383473 3e-05 0.959641 0.0 0.396457 2.4e-05 0.940852 0.0 0.278419 0.37454 1.8e-05 0.972539 0.0
63
+ H H19 1 0.75137521 0.30502076 0.57061284 1 0.410511 -9.2e-05 0.90072 0.0 0.383418 -3e-05 0.959717 0.0 0.396403 -2.4e-05 0.940925 0.0 0.278394 0.374485 -1.8e-05 0.972615 0.0
64
+ H H20 1 0.38492894 0.70054041 0.88827080 1 0.394378 0.00021 0.9155 0.0 0.373265 -4.2e-05 0.968594 0.0 0.385018 -3.8e-05 0.951642 0.0 0.2588 0.365494 -3.9e-05 0.979783 0.0
65
+ H H21 1 0.11507124 0.79945980 0.38826987 1 0.394392 -0.000208 0.91554 0.0 0.373286 4.2e-05 0.968578 0.0 0.385033 3.8e-05 0.951633 0.0 0.258813 0.365508 3.9e-05 0.979775 0.0
66
+ H H22 1 0.61507489 0.29946270 0.11173005 1 0.394392 -0.00021 0.915494 0.0 0.373266 4.2e-05 0.968595 0.0 0.385015 3.8e-05 0.951647 0.0 0.25881 0.365491 3.9e-05 0.979789 0.0
67
+ H H23 1 0.88492363 0.20053947 0.61172864 1 0.394281 0.000208 0.915558 0.0 0.373161 -4.2e-05 0.968716 0.0 0.38491 -3.8e-05 0.951767 0.0 0.258764 0.36539 -3.9e-05 0.979904 0.0
68
+ C C24 1 0.19267812 0.49623597 0.68425457 1 0.064874 -0.002993 3.70661 -0.003 0.068562 -0.002958 3.952945 -0.003 0.067125 -0.001762 3.97134 -0.002 0.121093 0.068381 -0.00399 3.942758 -0.004
69
+ C C25 1 0.30731982 0.00376333 0.18425562 1 0.064745 0.003019 3.706496 0.003 0.068345 0.002958 3.952903 0.003 0.066903 0.001763 3.971297 0.002 0.120965 0.068161 0.003991 3.942721 0.004
70
+ C C26 1 0.80732304 0.50376523 0.31574316 1 0.064885 0.003057 3.706346 0.003 0.068497 0.002958 3.952755 0.003 0.067057 0.001763 3.971153 0.002 0.121017 0.068313 0.00399 3.942565 0.004
71
+ C C27 1 0.69268051 0.99623599 0.81574289 1 0.064848 -0.003007 3.706426 -0.003 0.068506 -0.002959 3.952805 -0.003 0.067068 -0.001763 3.971196 -0.002 0.12102 0.068318 -0.003991 3.942618 -0.004
72
+ C C28 1 0.31533151 0.40047421 0.67099615 1 0.101354 -0.000147 3.590498 0.001 0.063654 -0.00215 3.844189 -0.001 0.070673 -0.001026 3.858602 0.0 0.072551 0.058499 -0.003038 3.836642 -0.002
73
+ C C29 1 0.18465857 0.09952310 0.17099963 1 0.101409 0.000117 3.590547 -0.001 0.063826 0.002148 3.844104 0.001 0.070848 0.001024 3.858518 0.0 0.072569 0.058659 0.003037 3.836544 0.002
74
+ C C30 1 0.68466195 0.59952598 0.32900236 1 0.101277 5.4e-05 3.590608 -0.001 0.063651 0.002149 3.844211 0.001 0.070668 0.001025 3.858626 0.0 0.072549 0.058493 0.003038 3.836656 0.002
75
+ C C31 1 0.81534119 0.90047903 0.82900200 1 0.101425 -0.000125 3.590576 0.001 0.063763 -0.002149 3.84422 -0.001 0.070789 -0.001025 3.858633 0.0 0.072535 0.058582 -0.003037 3.83665 -0.002
76
+ C C32 1 0.18536967 0.32505525 0.83490200 1 0.11743 -0.001274 3.585435 -0.002 0.086051 -0.003066 3.84099 -0.003 0.094853 -0.00153 3.850948 -0.002 0.071688 0.079772 -0.004311 3.835881 -0.005
77
+ C C33 1 0.31463161 0.17494645 0.33490289 1 0.117487 0.001221 3.585453 0.002 0.086032 0.003066 3.841056 0.003 0.094836 0.001529 3.851016 0.002 0.071689 0.07973 0.004311 3.83594 0.005
78
+ C C34 1 0.81463164 0.67494221 0.16509728 1 0.11765 0.001193 3.585487 0.002 0.086282 0.003066 3.841016 0.003 0.095087 0.00153 3.850972 0.002 0.071747 0.07999 0.004311 3.835904 0.005
79
+ C C35 1 0.68537361 0.82505573 0.66509795 1 0.117404 -0.001251 3.585664 -0.002 0.086009 -0.003066 3.841176 -0.003 0.094817 -0.001529 3.851135 -0.002 0.07164 0.079695 -0.004311 3.836043 -0.005
80
+ C C36 1 0.05633615 0.41922322 0.84681110 1 0.127504 -0.000545 3.608249 -0.001 0.101532 -0.002054 3.858793 -0.002 0.108762 -0.000724 3.870209 0.0 0.073453 0.096451 -0.003195 3.85234 -0.003
81
+ C C37 1 0.44366938 0.08078043 0.34681111 1 0.127655 0.000566 3.608196 0.001 0.101738 0.002053 3.858778 0.002 0.108957 0.000723 3.870204 0.0 0.073483 0.096665 0.003195 3.852315 0.003
82
+ C C38 1 0.94366642 0.58077706 0.15318740 1 0.12748 0.000601 3.60843 0.001 0.101546 0.002054 3.858982 0.002 0.108768 0.000723 3.870406 0.0 0.073448 0.096477 0.003195 3.852516 0.003
83
+ C C39 1 0.55633767 0.91922177 0.65318974 1 0.127544 -0.000538 3.608225 -0.001 0.101618 -0.002053 3.858776 -0.002 0.108841 -0.000723 3.870195 0.0 0.073474 0.096552 -0.003195 3.852301 -0.003
84
+ C C40 1 0.18974396 0.59553090 0.60382106 1 0.609558 0.002185 3.935842 0.004 0.561473 -0.001145 4.237325 0.0 0.596769 -0.000827 4.233963 0.0 0.211905 0.537477 -0.001457 4.238841 0.0
85
+ C C41 1 0.31026391 0.90447314 0.10381817 1 0.609571 -0.002181 3.935881 -0.004 0.561592 0.001144 4.237249 0.0 0.596885 0.000826 4.233891 0.0 0.211962 0.537591 0.001457 4.238769 0.0
86
+ C C42 1 0.81025595 0.40446748 0.39618290 1 0.609405 -0.002188 3.936128 -0.004 0.561423 0.001146 4.237497 0.0 0.596717 0.000827 4.234137 0.0 0.211842 0.537426 0.001459 4.239011 0.0
87
+ C C43 1 0.68972998 0.09552799 0.89618034 1 0.609562 0.00219 3.935713 0.004 0.561567 -0.001145 4.237082 0.0 0.596862 -0.000827 4.233724 0.0 0.211987 0.537571 -0.001457 4.238596 0.0
88
+ N N44 1 0.06227974 0.50399825 0.77161826 1 -0.251313 -0.065773 3.337268 -0.082 -0.211258 -0.051902 3.617875 -0.068 -0.23433 -0.042986 3.637597 -0.059 -0.324315 -0.198881 -0.056037 3.607944 -0.071
89
+ N N45 1 0.43772315 0.99600255 0.27162065 1 -0.251249 0.065755 3.337119 0.082 -0.211309 0.051901 3.617893 0.068 -0.234361 0.042987 3.637584 0.059 -0.324248 -0.198918 0.056038 3.607936 0.071
90
+ N N46 1 0.93772507 0.49600299 0.22837946 1 -0.251202 0.065733 3.33716 0.082 -0.211245 0.051902 3.617897 0.068 -0.2343 0.042987 3.637605 0.059 -0.324232 -0.198865 0.056039 3.607955 0.071
91
+ N N47 1 0.56227577 0.00399770 0.72838020 1 -0.251244 -0.065768 3.337137 -0.082 -0.211308 -0.0519 3.617889 -0.068 -0.234371 -0.042985 3.637593 -0.059 -0.324278 -0.198936 -0.056037 3.60794 -0.071
92
+ N N48 1 0.30937116 0.31491733 0.74669148 1 -0.227063 -0.06778 3.307694 -0.084 -0.178454 -0.052349 3.597859 -0.069 -0.203722 -0.043125 3.61657 -0.059 -0.326597 -0.164511 -0.056543 3.588181 -0.071
93
+ N N49 1 0.19062513 0.18508122 0.24669292 1 -0.227194 0.067814 3.307845 0.084 -0.178609 0.052349 3.598012 0.069 -0.203869 0.043126 3.616719 0.059 -0.326633 -0.164617 0.056544 3.588296 0.071
94
+ N N50 1 0.69062874 0.68508105 0.25330625 1 -0.227188 0.06785 3.307903 0.084 -0.178615 0.052349 3.598076 0.069 -0.203871 0.043126 3.616767 0.059 -0.326659 -0.164649 0.056545 3.588374 0.071
95
+ N N51 1 0.80937827 0.81492094 0.75330870 1 -0.227184 -0.067805 3.307954 -0.084 -0.178564 -0.05235 3.598087 -0.069 -0.203842 -0.043127 3.616811 -0.059 -0.326593 -0.164548 -0.056547 3.588334 -0.071
96
+ Cl Cl52 1 0.66207113 0.59338946 0.90680767 1 -0.502005 -0.121678 0.988457 -0.144 -0.507171 -0.072698 1.274789 -0.092 -0.54166 -0.056319 1.253757 -0.074 -0.281658 -0.484924 -0.079321 1.290604 -0.097
97
+ Cl Cl53 1 0.83792699 0.90661201 0.40680779 1 -0.502028 0.121668 0.988442 0.144 -0.507198 0.072691 1.274782 0.092 -0.541669 0.056317 1.253725 0.074 -0.281659 -0.48493 0.079322 1.290577 0.097
98
+ Cl Cl54 1 0.33793228 0.40661270 0.09319161 1 -0.502034 0.121679 0.988432 0.144 -0.507208 0.072694 1.274745 0.092 -0.541683 0.056319 1.253711 0.074 -0.281662 -0.484954 0.079325 1.290559 0.097
99
+ Cl Cl55 1 0.16206927 0.09338633 0.59318993 1 -0.50205 -0.121678 0.988468 -0.144 -0.507206 -0.0727 1.274803 -0.092 -0.541687 -0.05632 1.253749 -0.074 -0.281673 -0.484956 -0.079325 1.290609 -0.097
100
+ O O56 1 0.29778848 0.59222011 0.51841441 1 -0.561448 -0.014307 1.976017 -0.018 -0.51265 -0.008029 2.192359 -0.011 -0.540098 -0.003902 2.185056 -0.006 -0.288861 -0.492367 -0.012552 2.196134 -0.016
101
+ O O57 1 0.20221028 0.90777982 0.01841431 1 -0.561433 0.014307 1.97602 0.018 -0.512682 0.008028 2.192327 0.011 -0.540126 0.003901 2.185022 0.006 -0.288872 -0.492395 0.01255 2.196104 0.016
102
+ O O58 1 0.70219546 0.40777905 0.48158332 1 -0.561362 0.014306 1.976226 0.018 -0.512588 0.008027 2.19252 0.011 -0.540034 0.003901 2.18522 0.006 -0.288793 -0.492303 0.012549 2.19629 0.016
103
+ O O59 1 0.79778906 0.09222137 0.98158809 1 -0.56148 -0.014309 1.975857 -0.018 -0.512728 -0.008029 2.192168 -0.011 -0.540176 -0.003902 2.184865 -0.006 -0.288912 -0.492445 -0.012551 2.195943 -0.016
104
+ O O60 1 0.07409274 0.67942161 0.63054076 1 -0.569727 -0.078943 2.039142 -0.105 -0.54178 -0.05577 2.31526 -0.08 -0.582309 -0.042927 2.306854 -0.065 -0.318249 -0.514759 -0.063773 2.320952 -0.088
105
+ O O61 1 0.42592188 0.82058258 0.13053785 1 -0.569728 0.078951 2.039176 0.105 -0.541841 0.055771 2.315274 0.08 -0.582357 0.04293 2.306846 0.065 -0.318271 -0.514807 0.063774 2.320953 0.088
106
+ O O62 1 0.92591976 0.32058064 0.36946164 1 -0.569731 0.078947 2.039357 0.105 -0.54183 0.055764 2.315439 0.08 -0.582344 0.042925 2.307023 0.065 -0.318255 -0.514808 0.063767 2.321131 0.088
107
+ O O63 1 0.57407341 0.17941763 0.86946143 1 -0.569714 -0.07895 2.039236 -0.105 -0.541813 -0.055769 2.31532 -0.08 -0.582336 -0.042925 2.306901 -0.065 -0.318268 -0.514792 -0.063771 2.321006 -0.088
108
+ O O64 1 0.27438449 0.75465290 0.86664841 1 -0.846823 0.001414 1.945082 0.001 -0.805131 0.000155 2.12972 -0.001 -0.831026 0.000399 2.09544 0.0 -0.608252 -0.786589 -0.000134 2.153005 -0.001
109
+ O O65 1 0.22561653 0.74534819 0.36664838 1 -0.846846 -0.001418 1.945096 -0.001 -0.805179 -0.000155 2.129725 0.001 -0.831061 -0.000399 2.095433 0.0 -0.608268 -0.78662 0.000134 2.153009 0.001
110
+ O O66 1 0.72561933 0.24535021 0.13335165 1 -0.84686 -0.001413 1.94503 -0.001 -0.805151 -0.000155 2.129685 0.001 -0.831034 -0.000398 2.095407 0.0 -0.608296 -0.786604 0.000134 2.152972 0.001
111
+ O O67 1 0.77438100 0.25465298 0.63335168 1 -0.846697 0.001418 1.945131 0.001 -0.804998 0.000155 2.129845 -0.001 -0.830887 0.000399 2.095561 0.0 -0.608204 -0.786454 -0.000134 2.153122 -0.001
qmof_database/relaxed_structures/qmof-3d44993.cif ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH32C32(N4O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.40759176
5
+ _cell_length_b 8.76590792
6
+ _cell_length_c 11.01319083
7
+ _cell_angle_alpha 71.03758587
8
+ _cell_angle_beta 91.10992349
9
+ _cell_angle_gamma 74.92143758
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH32C32(N4O3)2
12
+ _chemical_formula_sum 'Co1 H32 C32 N8 O6'
13
+ _cell_volume 736.38313707
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Co Co0 1 0.50000128 0.00000260 0.49999735 1 0.631106 0.68754 1.046137 2.821162 0.973
33
+ H H1 1 0.79063528 0.03502224 0.52751049 1 0.284266 0.361167 -0.000307 0.995364 0.0
34
+ H H2 1 0.20936730 0.96497681 0.47248340 1 0.284319 0.361241 -0.000307 0.995272 0.0
35
+ H H3 1 0.89721033 0.78473332 0.69132507 1 0.321809 0.269221 -6.8e-05 0.995106 0.0
36
+ H H4 1 0.10279028 0.21526929 0.30867342 1 0.321815 0.269247 -6.8e-05 0.995079 0.0
37
+ H H5 1 0.29540317 0.20799090 0.62565578 1 0.125238 0.102847 -0.00028 1.025101 0.0
38
+ H H6 1 0.70459752 0.79200590 0.37433500 1 0.12523 0.102777 -0.00028 1.025127 0.0
39
+ H H7 1 0.55100313 0.29141465 0.30388852 1 0.119491 0.095808 -0.000236 1.030602 0.0
40
+ H H8 1 0.44899769 0.70860662 0.69610555 1 0.119514 0.095797 -0.000236 1.030539 0.0
41
+ H H9 1 0.31257414 0.87897628 0.13356152 1 0.098824 0.113141 -0.00012 0.999483 0.0
42
+ H H10 1 0.68742933 0.12101904 0.86643236 1 0.098819 0.113106 -0.00012 0.99952 0.0
43
+ H H11 1 0.24228905 0.09645004 0.06549648 1 0.097916 0.10789 -0.000161 1.02662 0.0
44
+ H H12 1 0.75772163 0.90354996 0.93449724 1 0.097933 0.107884 -0.000161 1.02655 0.0
45
+ H H13 1 0.23444039 0.71945363 0.37903200 1 0.110014 0.121508 -0.000245 1.020695 0.0
46
+ H H14 1 0.76554690 0.28055039 0.62097335 1 0.110023 0.121454 -0.000245 1.020729 0.0
47
+ H H15 1 0.60934488 0.88977199 0.12849096 1 0.086953 0.084208 -9e-06 0.992112 0.0
48
+ H H16 1 0.39066582 0.11021391 0.87151519 1 0.086962 0.084266 -9e-06 0.992152 0.0
49
+ H H17 1 0.54236692 0.11046543 0.07266978 1 0.085602 0.07875 -7e-06 1.003515 0.0
50
+ H H18 1 0.45764095 0.88952696 0.92733118 1 0.08559 0.078767 -7e-06 1.003536 0.0
51
+ H H19 1 0.43839931 0.60317789 0.24403793 1 0.107328 0.112277 -6.6e-05 1.001336 0.0
52
+ H H20 1 0.56159346 0.39683323 0.75596940 1 0.107304 0.11229 -6.6e-05 1.001282 0.0
53
+ H H21 1 0.04681858 0.19341393 0.90354060 1 0.103653 0.100269 -8e-06 1.032589 0.0
54
+ H H22 1 0.95318218 0.80658843 0.09646340 1 0.103722 0.100353 -8e-06 1.032594 0.0
55
+ H H23 1 0.75045975 0.69126595 0.86147344 1 0.101262 0.096389 -9.2e-05 1.051534 0.0
56
+ H H24 1 0.24953554 0.30873918 0.13852806 1 0.101242 0.096418 -9.2e-05 1.051537 0.0
57
+ H H25 1 0.70744987 0.26776944 0.18075487 1 0.102987 0.105964 -2e-06 1.026149 0.0
58
+ H H26 1 0.29255268 0.73223534 0.81924857 1 0.102912 0.105861 -2e-06 1.026243 0.0
59
+ H H27 1 0.91958593 0.07722073 0.10503207 1 0.105112 0.108842 1.2e-05 0.997144 0.0
60
+ H H28 1 0.08042170 0.92277848 0.89498181 1 0.105085 0.108856 1.2e-05 0.997164 0.0
61
+ H H29 1 0.62010941 0.57772867 0.05653003 1 0.100197 0.098573 2e-06 1.006163 0.0
62
+ H H30 1 0.37989262 0.42226783 0.94346628 1 0.100228 0.098616 2e-06 1.00596 0.0
63
+ H H31 1 0.84828859 0.93660633 0.43495420 1 0.303153 0.378993 0.000779 0.921908 0.001
64
+ H H32 1 0.15171402 0.06338774 0.56504087 1 0.303177 0.37901 0.000779 0.92198 0.001
65
+ C C33 1 0.33434813 0.00833748 0.26259402 1 0.213251 0.602517 -0.003604 4.139908 -0.002
66
+ C C34 1 0.66565000 0.99166041 0.73740194 1 0.213189 0.602366 -0.003605 4.140007 -0.002
67
+ C C35 1 0.25038251 0.47088483 0.51337932 1 0.002302 -0.003258 0.000323 4.00361 0.001
68
+ C C36 1 0.74961531 0.52911431 0.48661634 1 0.002335 -0.003251 0.000323 4.003777 0.001
69
+ C C37 1 0.13589701 0.52385206 0.59942936 1 0.20735 0.255063 -0.000268 4.095951 0.0
70
+ C C38 1 0.86409897 0.47614056 0.40057601 1 0.207413 0.255234 -0.000268 4.095998 0.0
71
+ C C39 1 0.99151121 0.51060898 0.75712932 1 0.226043 0.27441 -0.00012 4.044372 0.0
72
+ C C40 1 0.00848288 0.48938633 0.24287268 1 0.22604 0.274422 -0.00012 4.044359 0.0
73
+ C C41 1 0.32186969 0.29907873 0.54054715 1 0.045135 0.032164 -0.008239 3.890871 -0.005
74
+ C C42 1 0.67812044 0.70092298 0.45945240 1 0.045122 0.032224 -0.008236 3.890709 -0.005
75
+ C C43 1 0.46553482 0.34748148 0.36043904 1 0.043186 0.077604 -0.008795 3.907636 -0.005
76
+ C C44 1 0.53446331 0.65252628 0.63955640 1 0.043133 0.07762 -0.008791 3.907743 -0.005
77
+ C C45 1 0.91057778 0.44932001 0.87161104 1 -0.008487 0.011736 -3.6e-05 4.044287 0.0
78
+ C C46 1 0.08942181 0.55067742 0.12839412 1 -0.00847 0.011756 -3.6e-05 4.044237 0.0
79
+ C C47 1 0.34590538 0.99422129 0.12889024 1 -0.168709 -0.301216 -0.001084 3.940868 -0.001
80
+ C C48 1 0.65410359 0.00577122 0.87110706 1 -0.168663 -0.301036 -0.001084 3.940666 -0.001
81
+ C C49 1 0.29022902 0.58464677 0.40396624 1 -0.066231 -0.06581 -0.010302 3.896145 -0.006
82
+ C C50 1 0.70976149 0.41535850 0.59603611 1 -0.066283 -0.065888 -0.010299 3.896254 -0.006
83
+ C C51 1 0.50744825 0.99885959 0.06980398 1 -0.169924 -0.122028 4e-06 3.935899 0.0
84
+ C C52 1 0.49255763 0.00113146 0.93020092 1 -0.169953 -0.12221 4e-06 3.935912 0.0
85
+ C C53 1 0.40164040 0.52034602 0.32895995 1 -0.084928 -0.124884 0.000389 4.014399 0.001
86
+ C C54 1 0.59835027 0.47966812 0.67103666 1 -0.084889 -0.124872 0.000388 4.014669 0.001
87
+ C C55 1 0.95445085 0.27552924 0.93965006 1 -0.084449 -0.113195 -1e-05 3.963424 0.0
88
+ C C56 1 0.04555229 0.72447308 0.06035306 1 -0.084451 -0.113183 -1e-05 3.963446 0.0
89
+ C C57 1 0.78874390 0.55684026 0.91450982 1 -0.088351 -0.117348 -8.6e-05 3.97084 0.0
90
+ C C58 1 0.21125706 0.44316101 0.08549081 1 -0.088393 -0.11748 -8.6e-05 3.970994 0.0
91
+ C C59 1 0.76136007 0.31973450 0.09301013 1 -0.09002 -0.085645 2e-06 3.991038 0.0
92
+ C C60 1 0.23863543 0.68027448 0.90698773 1 -0.089947 -0.085486 2e-06 3.990931 0.0
93
+ C C61 1 0.88138569 0.21152799 0.05012990 1 -0.089615 -0.080354 -9.2e-05 4.007856 0.0
94
+ C C62 1 0.11861507 0.78846944 0.94987436 1 -0.089637 -0.080456 -9.2e-05 4.008209 0.0
95
+ C C63 1 0.71443888 0.49240558 0.02434014 1 -0.092621 -0.080325 -0.000111 4.015553 0.0
96
+ C C64 1 0.28555253 0.50759596 0.97566219 1 -0.092618 -0.080349 -0.000111 4.015231 0.0
97
+ N N65 1 0.42443640 0.23774692 0.46422425 1 -0.349735 -0.194167 -0.010778 3.6805 -0.007
98
+ N N66 1 0.57556443 0.76225456 0.53577179 1 -0.349742 -0.19419 -0.010777 3.680436 -0.007
99
+ N N67 1 0.10155041 0.41286834 0.70788524 1 -0.337542 -0.437256 5.9e-05 3.203004 0.0
100
+ N N68 1 0.89844581 0.58712809 0.29211742 1 -0.337532 -0.437283 5.9e-05 3.202853 0.0
101
+ N N69 1 0.96398184 0.67379738 0.68002279 1 -0.265169 -0.145095 2.4e-05 3.672938 0.0
102
+ N N70 1 0.03601642 0.32620030 0.31997777 1 -0.265174 -0.145149 2.4e-05 3.672997 0.0
103
+ N N71 1 0.05354430 0.68505945 0.57861783 1 -0.218841 -0.244307 0.000548 3.121364 0.001
104
+ N N72 1 0.94645764 0.31492810 0.42138606 1 -0.218836 -0.244304 0.000548 3.121153 0.001
105
+ O O73 1 0.46093358 0.02524001 0.31821844 1 -0.297013 -0.501745 -0.005164 2.443623 -0.004
106
+ O O74 1 0.53906212 0.97476295 0.68177631 1 -0.297022 -0.5017 -0.005163 2.443613 -0.004
107
+ O O75 1 0.19737992 0.00544388 0.30929892 1 -0.321757 -0.571401 -0.000955 2.211946 -0.001
108
+ O O76 1 0.80262090 0.99454777 0.69069672 1 -0.32173 -0.571372 -0.000955 2.211982 -0.001
109
+ O O77 1 0.76028864 0.03135482 0.44062166 1 -0.573232 -0.745035 0.026028 2.103948 0.041
110
+ O O78 1 0.23971125 0.96864553 0.55937282 1 -0.573322 -0.745167 0.026028 2.10394 0.041
qmof_database/relaxed_structures/qmof-3e5a59b.cif ADDED
@@ -0,0 +1,369 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH8C14O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.29006703
5
+ _cell_length_b 13.29008877
6
+ _cell_length_c 29.57096105
7
+ _cell_angle_alpha 89.98881240
8
+ _cell_angle_beta 90.01121732
9
+ _cell_angle_gamma 120.00469482
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH8C14O5
12
+ _chemical_formula_sum 'Zn12 H96 C168 O60'
13
+ _cell_volume 4523.04142733
14
+ _cell_formula_units_Z 12
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.46405060 0.46612144 0.10767587 1 1.329987 0 0.698918 0.940114 0 2.341591 0
35
+ Zn Zn1 1 0.53380394 0.99789711 0.77436575 1 1.331829 0 0.698748 0.939828 0 2.34245 0
36
+ Zn Zn2 1 0.00203618 0.53604514 0.44104541 1 1.333736 0 0.698637 0.93878 0 2.342295 0
37
+ Zn Zn3 1 0.46612070 0.46404924 0.89232387 1 1.329929 0 0.698934 0.940115 0 2.341592 0
38
+ Zn Zn4 1 0.99789744 0.53380300 0.22563474 1 1.331889 0 0.698787 0.939848 0 2.342452 0
39
+ Zn Zn5 1 0.53604392 0.00203477 0.55895496 1 1.333769 0 0.698621 0.938772 0 2.342286 0
40
+ Zn Zn6 1 0.28228142 0.44833795 0.18441894 1 1.340301 0 0.702757 0.948961 0 2.378893 0
41
+ Zn Zn7 1 0.55175093 0.83394853 0.85102563 1 1.341084 0 0.702696 0.949108 0 2.37806 0
42
+ Zn Zn8 1 0.16592683 0.71768344 0.51768842 1 1.338693 0 0.702841 0.949114 0 2.379225 0
43
+ Zn Zn9 1 0.44833803 0.28228110 0.81558111 1 1.340313 0 0.702772 0.949019 0 2.37885 0
44
+ Zn Zn10 1 0.83394795 0.55175011 0.14897451 1 1.341108 0 0.702682 0.94907 0 2.378198 0
45
+ Zn Zn11 1 0.71768385 0.16592668 0.48231165 1 1.338701 0 0.702852 0.949109 0 2.379211 0
46
+ H H12 1 0.73871003 0.74779474 0.16108610 1 0.105023 0 0.107491 0.116741 0 1.002047 0
47
+ H H13 1 0.25229723 0.99077216 0.82771074 1 0.121438 0 0.107375 0.116622 0 1.002409 0
48
+ H H14 1 0.00909357 0.26138770 0.49437935 1 0.119119 0 0.107559 0.116893 0 1.002559 0
49
+ H H15 1 0.74779457 0.73870951 0.83891404 1 0.104928 0 0.107487 0.116704 0 1.002056 0
50
+ H H16 1 0.99077346 0.25229758 0.17228971 1 0.121327 0 0.107374 0.116583 0 1.002395 0
51
+ H H17 1 0.26138732 0.00909329 0.50561998 1 0.116698 0 0.10756 0.116903 0 1.002549 0
52
+ H H18 1 0.90150773 0.92472873 0.19761931 1 0.051931 0 0.110237 0.124625 0 0.984237 0
53
+ H H19 1 0.07540174 0.97672195 0.86421845 1 0.080759 0 0.110324 0.124811 0 0.984246 0
54
+ H H20 1 0.02323871 0.09855602 0.53089219 1 0.064401 0 0.110336 0.124772 0 0.98383 0
55
+ H H21 1 0.92472991 0.90150733 0.80238087 1 0.051985 0 0.110204 0.124575 0 0.984181 0
56
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qmof_database/relaxed_structures/qmof-41d1d42.cif ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH20C24(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.05141146
5
+ _cell_length_b 10.46916455
6
+ _cell_length_c 11.38673032
7
+ _cell_angle_alpha 58.36942683
8
+ _cell_angle_beta 89.12646600
9
+ _cell_angle_gamma 63.50526819
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH20C24(NO)6
12
+ _chemical_formula_sum 'Zn1 H20 C24 N6 O6'
13
+ _cell_volume 787.63976445
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.50001093 0.49999622 0.50000824 1 0 0.931512 0 1.850579 0 0 0.726404 0 2.293211 0 0 0.772871 0 2.25042 0 0 0.696393 0.69411 0 2.322044 0
49
+ H H1 1 0.27287602 0.73962762 0.19149247 1 0 0.084962 0 0.982224 0 0 0.086805 0 1.054906 0 0 0.090848 0 1.04975 0 0 0.110688 0.08381 0 1.058688 0
50
+ H H2 1 0.72713927 0.26036469 0.80851883 1 0 0.08499 0 0.982337 0 0 0.08683 0 1.054993 0 0 0.090853 0 1.04986 0 0 0.110696 0.083839 0 1.05877 0
51
+ H H3 1 0.13758751 0.72639766 0.01393882 1 0 0.117532 0 0.960227 0 0 0.128507 0 1.017128 0 0 0.131739 0 1.015861 0 0 0.109001 0.126005 0 1.018519 0
52
+ H H4 1 0.86241832 0.27360270 0.98605431 1 0 0.117442 0 0.960201 0 0 0.1284 0 1.017156 0 0 0.131634 0 1.015888 0 0 0.108952 0.125898 0 1.018549 0
53
+ H H5 1 0.28522129 0.19613958 0.35778960 1 0 0.124772 0 0.957786 0 0 0.136138 0 1.015081 0 0 0.139441 0 1.013818 0 0 0.109527 0.133725 0 1.016174 0
54
+ H H6 1 0.71477869 0.80386146 0.64220776 1 0 0.124868 0 0.957705 0 0 0.136218 0 1.015017 0 0 0.139524 0 1.013751 0 0 0.109552 0.13381 0 1.016107 0
55
+ H H7 1 0.41743069 0.23115759 0.52218631 1 0 0.078206 0 0.966346 0 0 0.081447 0 1.037112 0 0 0.085155 0 1.032635 0 0 0.11104 0.078758 0 1.040218 0
56
+ H H8 1 0.58257041 0.76883431 0.47781557 1 0 0.078185 0 0.966419 0 0 0.081455 0 1.037149 0 0 0.085152 0 1.032685 0 0 0.111014 0.078762 0 1.040257 0
57
+ H H9 1 0.23321100 0.31880240 0.07927248 1 0 0.079576 0 0.909073 0 0 0.092904 0 0.963243 0 0 0.093926 0 0.963609 0 0 0.107454 0.092204 0 0.963061 0
58
+ H H10 1 0.76677860 0.68120183 0.92072194 1 0 0.079548 0 0.909186 0 0 0.092929 0 0.963318 0 0 0.093955 0 0.963685 0 0 0.107435 0.092227 0 0.963139 0
59
+ H H11 1 0.70896505 0.21856938 0.45085327 1 0 0.078798 0 0.987908 0 0 0.084352 0 1.056819 0 0 0.086817 0 1.054373 0 0 0.112499 0.082448 0 1.058673 0
60
+ H H12 1 0.29101902 0.78142806 0.54916162 1 0 0.078657 0 0.987931 0 0 0.084244 0 1.056819 0 0 0.086699 0 1.054367 0 0 0.112419 0.082332 0 1.058685 0
61
+ H H13 1 0.88188835 0.18111486 0.28699754 1 0 0.115672 0 0.935619 0 0 0.12562 0 0.991948 0 0 0.129044 0 0.990903 0 0 0.111385 0.123013 0 0.993148 0
62
+ H H14 1 0.11810551 0.81888291 0.71301358 1 0 0.115649 0 0.935595 0 0 0.125587 0 0.991939 0 0 0.129012 0 0.990894 0 0 0.111378 0.122979 0 0.993136 0
63
+ H H15 1 0.85480733 0.66581879 0.14246956 1 0 0.11306 0 0.942711 0 0 0.125506 0 0.99757 0 0 0.128198 0 0.99777 0 0 0.110132 0.123498 0 0.997742 0
64
+ H H16 1 0.14519456 0.33418066 0.85754433 1 0 0.11312 0 0.942864 0 0 0.125574 0 0.997697 0 0 0.128263 0 0.997903 0 0 0.110162 0.123598 0 0.997831 0
65
+ H H17 1 0.68986877 0.67983049 0.31558521 1 0 0.082656 0 0.93832 0 0 0.092417 0 0.998083 0 0 0.094734 0 0.995695 0 0 0.11747 0.090733 0 0.999823 0
66
+ H H18 1 0.31014076 0.32014629 0.68442704 1 0 0.082678 0 0.938204 0 0 0.092491 0 0.997921 0 0 0.094775 0 0.995571 0 0 0.117482 0.090809 0 0.999659 0
67
+ H H19 1 0.00458465 0.28348272 0.10859349 1 0 0.073965 0 0.993042 0 0 0.076873 0 1.070355 0 0 0.079581 0 1.067673 0 0 0.097776 0.074729 0 1.072566 0
68
+ H H20 1 0.99542092 0.71650682 0.89141459 1 0 0.073984 0 0.993013 0 0 0.076882 0 1.070341 0 0 0.079598 0 1.067655 0 0 0.097766 0.074743 0 1.07254 0
69
+ C C21 1 0.27254542 0.62144827 0.22432757 1 0 0.135923 0 3.697239 0 0 0.106112 0 3.945449 0 0 0.113567 0 3.963076 0 0 0.041934 0.101325 0 3.933278 0
70
+ C C22 1 0.72745727 0.37854261 0.77567293 1 0 0.135847 0 3.697293 0 0 0.106067 0 3.945436 0 0 0.113535 0 3.963078 0 0 0.041966 0.10128 0 3.933262 0
71
+ C C23 1 0.19814663 0.61184607 0.12527045 1 0 -0.173369 0 3.703991 0 0 -0.189286 0 3.947278 0 0 -0.198037 0 3.968946 0 0 -0.086732 -0.183428 0 3.932581 0
72
+ C C24 1 0.80183888 0.38816664 0.87473125 1 0 -0.173258 0 3.703924 0 0 -0.189158 0 3.947226 0 0 -0.197907 0 3.968891 0 0 -0.086727 -0.183301 0 3.932532 0
73
+ C C25 1 0.20148089 0.45775688 0.17010065 1 0 0.133614 0 3.722679 0 0 0.140421 0 3.967766 0 0 0.146237 0 3.989862 0 0 0.013023 0.136843 0 3.952361 0
74
+ C C26 1 0.79849895 0.54225838 0.82989389 1 0 0.133724 0 3.723067 0 0 0.140471 0 3.968294 0 0 0.146289 0 3.990397 0 0 0.01305 0.136892 0 3.952891 0
75
+ C C27 1 0.27895078 0.31932029 0.31679451 1 0 -0.172562 0 3.70081 0 0 -0.191105 0 3.948572 0 0 -0.199863 0 3.970784 0 0 -0.088561 -0.185474 0 3.933559 0
76
+ C C28 1 0.72102464 0.68068587 0.68321257 1 0 -0.172772 0 3.701032 0 0 -0.191306 0 3.948856 0 0 -0.200065 0 3.971063 0 0 -0.088587 -0.185675 0 3.933839 0
77
+ C C29 1 0.35052806 0.33864431 0.40907387 1 0 0.120401 0 3.731976 0 0 0.089977 0 3.987805 0 0 0.096686 0 4.00612 0 0 0.037588 0.08573 0 3.975228 0
78
+ C C30 1 0.64946393 0.66135953 0.59092245 1 0 0.120448 0 3.731897 0 0 0.090009 0 3.987699 0 0 0.096727 0 4.006015 0 0 0.037581 0.085763 0 3.975125 0
79
+ C C31 1 0.12897567 0.43367434 0.07056994 1 0 -0.048294 0 3.533029 0 0 -0.057248 0 3.767037 0 0 -0.058931 0 3.78103 0 0 -0.067252 -0.055885 0 3.757106 0
80
+ C C32 1 0.87100678 0.56632866 0.92942594 1 0 -0.048162 0 3.532933 0 0 -0.057238 0 3.767145 0 0 -0.058934 0 3.78116 0 0 -0.067258 -0.05587 0 3.757207 0
81
+ C C33 1 0.74474844 0.31449235 0.38132067 1 0 0.12927 0 3.709179 0 0 0.097792 0 3.957943 0 0 0.104984 0 3.977323 0 0 0.039635 0.093177 0 3.944633 0
82
+ C C34 1 0.25525579 0.68549087 0.61869703 1 0 0.129284 0 3.709338 0 0 0.097856 0 3.958096 0 0 0.105064 0 3.977463 0 0 0.039685 0.093241 0 3.944788 0
83
+ C C35 1 0.84016628 0.29472364 0.28922768 1 0 -0.161599 0 3.70091 0 0 -0.178052 0 3.946121 0 0 -0.186547 0 3.967345 0 0 -0.082007 -0.172514 0 3.932017 0
84
+ C C36 1 0.15983156 0.70527044 0.71077601 1 0 -0.161465 0 3.700778 0 0 -0.17792 0 3.945958 0 0 -0.186416 0 3.96718 0 0 -0.081983 -0.172378 0 3.931845 0
85
+ C C37 1 0.88045728 0.42207878 0.19777534 1 0 0.145497 0 3.720009 0 0 0.153828 0 3.963105 0 0 0.159533 0 3.985282 0 0 0.015156 0.150123 0 3.948029 0
86
+ C C38 1 0.11952832 0.57791773 0.80222309 1 0 0.145445 0 3.719851 0 0 0.153765 0 3.962974 0 0 0.159472 0 3.985154 0 0 0.015107 0.150059 0 3.947905 0
87
+ C C39 1 0.82722568 0.56214818 0.20928428 1 0 -0.175747 0 3.70886 0 0 -0.19423 0 3.958019 0 0 -0.202836 0 3.980115 0 0 -0.085911 -0.18872 0 3.943268 0
88
+ C C40 1 0.17275837 0.43785381 0.79071021 1 0 -0.175845 0 3.70907 0 0 -0.194325 0 3.958229 0 0 -0.20293 0 3.980313 0 0 -0.085968 -0.18884 0 3.943472 0
89
+ C C41 1 0.73504919 0.57110635 0.30613575 1 0 0.139051 0 3.708606 0 0 0.107698 0 3.960291 0 0 0.115568 0 3.977997 0 0 0.045493 0.102612 0 3.948195 0
90
+ C C42 1 0.26495022 0.42888451 0.69387276 1 0 0.139007 0 3.708496 0 0 0.107636 0 3.960227 0 0 0.115531 0 3.977944 0 0 0.045473 0.102549 0 3.94814 0
91
+ C C43 1 0.96863162 0.40874988 0.08957850 1 0 -0.082219 0 3.559618 0 0 -0.096871 0 3.795712 0 0 -0.098632 0 3.808597 0 0 -0.082026 -0.095681 0 3.786957 0
92
+ C C44 1 0.03135732 0.59125340 0.91041454 1 0 -0.08231 0 3.559607 0 0 -0.096918 0 3.795628 0 0 -0.098697 0 3.808533 0 0 -0.081994 -0.09573 0 3.786869 0
93
+ N N45 1 0.34893908 0.48701821 0.36446064 1 0 -0.336372 0 3.289386 0 0 -0.257281 0 3.55387 0 0 -0.277409 0 3.573558 0 0 -0.325076 -0.243454 0 3.540037 0
94
+ N N46 1 0.65106860 0.51297379 0.63553936 1 0 -0.336301 0 3.289444 0 0 -0.257188 0 3.553902 0 0 -0.277313 0 3.57358 0 0 -0.325026 -0.24336 0 3.540066 0
95
+ N N47 1 0.73406467 0.06355365 0.72668311 1 0 0.725438 0 4.100197 0 0 0.743253 0 4.414353 0 0 0.771622 0 4.418986 0 0 0.10085 0.724135 0 4.410777 0
96
+ N N48 1 0.26596424 0.93646292 0.27329446 1 0 0.725632 0 4.099902 0 0 0.743486 0 4.413996 0 0 0.771853 0 4.418626 0 0 0.100976 0.724366 0 4.41043 0
97
+ N N49 1 0.69109910 0.45142923 0.38954649 1 0 -0.329875 0 3.279713 0 0 -0.251113 0 3.546062 0 0 -0.271166 0 3.564764 0 0 -0.326905 -0.237374 0 3.532977 0
98
+ N N50 1 0.30891052 0.54855654 0.61046925 1 0 -0.32971 0 3.279539 0 0 -0.251084 0 3.546045 0 0 -0.271137 0 3.56473 0 0 -0.32682 -0.237344 0 3.532958 0
99
+ O O51 1 0.59932603 0.21437350 0.67754256 1 0 -0.541826 0 1.857649 0 0 -0.511125 0 2.112219 0 0 -0.52888 0 2.100476 0 0 -0.215641 -0.498654 0 2.119955 0
100
+ O O52 1 0.40068368 0.78563033 0.32246508 1 0 -0.541734 0 1.857552 0 0 -0.511093 0 2.112174 0 0 -0.528874 0 2.100494 0 0 -0.215646 -0.498613 0 2.119875 0
101
+ O O53 1 0.74959554 0.99469505 0.66026122 1 0 -0.468992 0 1.741004 0 0 -0.458308 0 1.953406 0 0 -0.471662 0 1.94682 0 0 -0.186994 -0.448899 0 1.957839 0
102
+ O O54 1 0.25036691 0.00531271 0.33973120 1 0 -0.468981 0 1.740958 0 0 -0.458461 0 1.953492 0 0 -0.471804 0 1.946895 0 0 -0.187 -0.449017 0 1.957886 0
103
+ O O55 1 0.84515724 0.98817990 0.84090862 1 0 -0.453385 0 1.693194 0 0 -0.448259 0 1.895379 0 0 -0.460159 0 1.887622 0 0 -0.191752 -0.43989 0 1.900761 0
104
+ O O56 1 0.15494148 0.01187032 0.15901138 1 0 -0.453633 0 1.692977 0 0 -0.448387 0 1.895044 0 0 -0.46029 0 1.8873 0 0 -0.191872 -0.440024 0 1.900427 0
qmof_database/relaxed_structures/qmof-4269ab3.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_VH8C9O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.04818156
5
+ _cell_length_b 10.86369830
6
+ _cell_length_c 15.35939615
7
+ _cell_angle_alpha 103.83517187
8
+ _cell_angle_beta 89.90500603
9
+ _cell_angle_gamma 89.94168970
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural VH8C9O4
12
+ _chemical_formula_sum 'V4 H32 C36 O16'
13
+ _cell_volume 817.89859431
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ V V0 1 0.72670563 0.54384954 0.45124690 1 1.713703 -1.337348 2.605439 -1.235 1.727823 -1.063697 3.00843 -0.996 1.825242 -1.134905 2.958044 -1.062 1.325857 1.66305 -0.966724 3.048636 -0.904
45
+ V V1 1 0.22914177 0.45309440 0.04936825 1 1.717808 1.271803 2.608359 1.237 1.732598 1.033674 3.008658 1.003 1.828923 1.08984 2.959676 1.062 1.333864 1.674634 0.948272 3.044559 0.913
46
+ V V2 1 0.27336434 0.45616660 0.54880379 1 1.712989 1.273832 2.606707 1.236 1.726984 1.028972 3.009428 0.997 1.824692 1.092385 2.958811 1.062 1.325125 1.662114 0.94514 3.049071 0.909
47
+ V V3 1 0.77070466 0.54686580 0.95060384 1 1.717665 1.271512 2.60922 1.237 1.732483 1.033262 3.009621 1.003 1.829031 1.089643 2.960164 1.062 1.334188 1.674843 0.946144 3.045319 0.911
48
+ H H4 1 0.91162729 0.09178567 0.28164610 1 0.092313 -0.0 0.968371 0.0 0.105129 1.7e-05 1.030916 0.0 0.106695 1e-06 1.031799 0.0 0.099878 0.103938 0.000116 1.030898 0.0
49
+ H H5 1 0.41245030 0.90570790 0.21991322 1 0.093119 -0.000213 0.968487 0.0 0.105674 -2.7e-05 1.030865 0.0 0.107437 -5.4e-05 1.031327 0.0 0.099689 0.104251 0.000132 1.031341 0.0
50
+ H H6 1 0.08840132 0.90824786 0.71833176 1 0.091995 -2.4e-05 0.968718 0.0 0.104853 3.7e-05 1.03123 0.0 0.106416 2.7e-05 1.032118 0.0 0.099829 0.10362 8.7e-05 1.031299 0.0
51
+ H H7 1 0.58749123 0.09428942 0.78004458 1 0.093034 -0.000226 0.968368 0.0 0.105633 -1.7e-05 1.030696 0.0 0.107375 -4.3e-05 1.031223 0.0 0.099599 0.104256 0.000158 1.031087 0.0
52
+ H H8 1 0.55304797 0.20502730 0.13474501 1 0.102562 -5.8e-05 0.941526 0.0 0.115859 -3.4e-05 1.000295 0.0 0.118943 -5e-05 0.997874 0.0 0.1104 0.112735 -2e-06 1.00325 0.0
53
+ H H9 1 0.05699192 0.79170854 0.36463616 1 0.103534 -0.000212 0.940789 0.0 0.11625 -2.4e-05 1.000244 0.0 0.119359 -8e-06 0.997794 0.0 0.110219 0.113561 -8.3e-05 1.002667 0.0
54
+ H H10 1 0.44711911 0.79501772 0.86528457 1 0.10264 -3.5e-05 0.941473 0.0 0.115843 -3.4e-05 1.000369 0.0 0.118932 -5.5e-05 0.997931 0.0 0.110385 0.112678 2.7e-05 1.003424 0.0
55
+ H H11 1 0.94288026 0.20824572 0.63533933 1 0.103312 -0.000248 0.941148 0.0 0.115948 -7.3e-05 1.000654 0.0 0.119049 -8.3e-05 0.998211 0.0 0.110132 0.113315 -5.6e-05 1.002986 0.0
56
+ H H12 1 0.83709733 0.36044808 0.19568185 1 0.074796 0.000771 0.9218 0.001 0.083269 4.1e-05 0.9853 0.0 0.085753 6.7e-05 0.979872 0.0 0.120943 0.080865 3.1e-05 0.989969 0.0
57
+ H H13 1 0.33837332 0.63594784 0.30343682 1 0.076388 -0.000902 0.925844 -0.001 0.085127 -2.6e-05 0.989025 -0.001 0.087657 -2.7e-05 0.983298 0.0 0.12138 0.083477 1.6e-05 0.993884 -0.001
58
+ H H14 1 0.16307950 0.63959434 0.80439544 1 0.074727 -0.002045 0.921676 -0.001 0.083219 -0.001106 0.985159 -0.001 0.085721 -0.001137 0.979727 -0.001 0.120742 0.080846 -0.001021 0.989781 0.0
59
+ H H15 1 0.66146316 0.36396409 0.69656040 1 0.076316 -0.002193 0.925999 -0.002 0.08504 -0.001144 0.989195 -0.001 0.087567 -0.001162 0.983476 -0.001 0.121398 0.083436 -0.001068 0.993986 -0.001
60
+ H H16 1 0.77631597 0.22101255 0.41777091 1 0.053735 -0.001522 0.943243 -0.001 0.068617 -0.000873 1.009194 -0.001 0.067643 -0.000794 1.009575 0.0 0.099759 0.069815 -0.000923 1.00842 -0.001
61
+ H H17 1 0.27414636 0.77730330 0.08530311 1 0.053229 -0.001804 0.947914 -0.001 0.068381 -0.00109 1.013704 -0.001 0.06715 -0.001017 1.014432 -0.001 0.100047 0.070246 -0.00108 1.012209 -0.001
62
+ H H18 1 0.22374030 0.77899283 0.58223143 1 0.053926 0.001457 0.943014 0.001 0.068821 0.00086 1.008929 0.001 0.067848 0.000781 1.009318 0.0 0.099891 0.070057 0.000916 1.008104 0.001
63
+ H H19 1 0.72577733 0.22267537 0.91466343 1 0.053214 -0.00182 0.948072 -0.001 0.068385 -0.001091 1.013858 -0.001 0.067156 -0.001018 1.014576 -0.001 0.100036 0.070226 -0.001078 1.012395 -0.001
64
+ H H20 1 0.05508125 0.20007449 0.48330048 1 0.047241 -0.000184 0.933268 0.0 0.063593 1.5e-05 0.998343 0.0 0.063415 -3.6e-05 0.996996 0.0 0.097283 0.064043 9.5e-05 0.99888 0.0
65
+ H H21 1 0.54983791 0.80121476 0.01924791 1 0.04908 -0.000855 0.93206 -0.001 0.06598 -0.00023 0.996002 0.0 0.065917 -0.000252 0.99456 0.0 0.098125 0.066401 -0.000196 0.99648 0.0
66
+ H H22 1 0.94499669 0.80000639 0.51672176 1 0.04712 9.9e-05 0.933409 0.0 0.063521 -6.2e-05 0.998395 0.0 0.063346 -5e-06 0.997056 0.0 0.097228 0.063957 -0.000163 0.998956 0.0
67
+ H H23 1 0.45010164 0.19875717 0.98071928 1 0.049066 -0.000934 0.931943 -0.001 0.065958 -0.00027 0.995905 0.0 0.065889 -0.000287 0.994469 0.0 0.098094 0.06639 -0.00025 0.996367 0.0
68
+ H H24 1 0.98676807 0.09637815 0.07926615 1 0.117929 -0.000232 0.944713 0.0 0.141555 -0.000225 1.002403 0.0 0.14331 -0.000235 1.001476 0.0 0.093056 0.139614 -0.000183 1.003623 0.0
69
+ H H25 1 0.49075801 0.90076616 0.42204800 1 0.11881 0.000223 0.943709 0.0 0.142968 0.000358 1.000847 0.0 0.144665 0.000348 1.000007 0.0 0.093935 0.141451 0.000312 1.001651 0.0
70
+ H H26 1 0.01353191 0.90368419 0.92070815 1 0.117878 -0.000397 0.945026 0.0 0.141357 -0.000404 1.002852 0.0 0.143124 -0.000385 1.001917 0.0 0.092912 0.139406 -0.000408 1.004071 0.0
71
+ H H27 1 0.50913000 0.09924978 0.57791994 1 0.118795 -0.000449 0.943819 0.0 0.142959 -0.000322 1.000923 0.0 0.144647 -0.000315 1.000097 0.0 0.093958 0.14146 -0.000367 1.001716 0.0
72
+ H H28 1 0.01305428 0.96539599 0.12947213 1 0.104205 -2.6e-05 0.963154 0.0 0.121442 -2e-05 1.0317 0.0 0.122273 -1.3e-05 1.032857 0.0 0.086867 0.120944 -1.3e-05 1.030807 0.0
73
+ H H29 1 0.51501062 0.03183261 0.37182484 1 0.101927 -2.6e-05 0.964836 0.0 0.119806 8e-06 1.032781 0.0 0.120701 0.0 1.033901 0.0 0.08615 0.119138 2.3e-05 1.031989 0.0
74
+ H H30 1 0.98697615 0.03466793 0.87054551 1 0.104192 -3.4e-05 0.963318 0.0 0.121273 -2.7e-05 1.032095 0.0 0.122114 -2.3e-05 1.033241 0.0 0.086784 0.120746 -7e-06 1.031218 0.0
75
+ H H31 1 0.48494483 0.96816646 0.62811831 1 0.102112 -1e-05 0.964761 0.0 0.120077 3.4e-05 1.032569 0.0 0.120976 2.3e-05 1.033679 0.0 0.086375 0.11943 5.3e-05 1.031765 0.0
76
+ H H32 1 0.28323120 0.00763668 0.06748979 1 0.101484 6e-06 0.951658 0.0 0.122525 1.9e-05 1.014487 0.0 0.123915 1.7e-05 1.013999 0.0 0.089217 0.121096 3e-05 1.015165 0.0
77
+ H H33 1 0.78664363 0.98961457 0.43300944 1 0.10075 -6.4e-05 0.951607 0.0 0.121724 -3.8e-05 1.014852 0.0 0.123019 -3.6e-05 1.014494 0.0 0.088793 0.120491 -4.7e-05 1.015338 0.0
78
+ H H34 1 0.71693781 0.99234549 0.93256861 1 0.10118 0.0 0.951501 0.0 0.122374 2.5e-05 1.01414 0.0 0.123762 1.8e-05 1.013655 0.0 0.089164 0.120921 4.2e-05 1.01484 0.0
79
+ H H35 1 0.21328603 0.01038476 0.56694679 1 0.1009 -2.6e-05 0.951708 0.0 0.121929 1.6e-05 1.014902 0.0 0.123225 2e-05 1.01454 0.0 0.088866 0.120702 3e-06 1.015386 0.0
80
+ C C36 1 0.14940074 0.24290932 0.35686692 1 -0.072647 0.001522 3.719383 0.001 -0.056542 0.001237 3.961573 0.001 -0.065369 0.001405 3.984668 0.001 -0.027222 -0.050778 0.000688 3.947333 0.0
81
+ C C37 1 0.64975952 0.75465091 0.14389672 1 -0.069582 -0.004 3.718323 -0.003 -0.053872 -0.001354 3.960579 -0.001 -0.062531 -0.000693 3.982987 0.0 -0.027663 -0.048853 -0.003072 3.948662 -0.003
82
+ C C38 1 0.85060200 0.75713398 0.64314281 1 -0.072626 -0.003445 3.720225 -0.002 -0.056441 -0.001864 3.962262 -0.001 -0.065256 -0.002081 3.985337 -0.001 -0.027361 -0.050706 -0.001319 3.948174 -0.001
83
+ C C39 1 0.35018992 0.24532283 0.85607213 1 -0.070328 -0.005798 3.718691 -0.004 -0.054387 -0.001929 3.960881 -0.001 -0.062994 -0.001306 3.983208 -0.001 -0.02768 -0.049433 -0.003645 3.948971 -0.003
84
+ C C40 1 0.08441672 0.15138739 0.27945770 1 -0.128416 0.000977 3.710083 0.001 -0.155841 0.001643 3.953424 0.001 -0.15455 0.000455 3.974961 0.0 -0.081186 -0.158302 0.005339 3.94067 0.003
85
+ C C41 1 0.58550781 0.84599099 0.22164301 1 -0.130023 0.004928 3.710546 0.004 -0.156941 0.004286 3.954405 0.003 -0.15515 0.00197 3.975204 0.001 -0.082129 -0.161091 0.013011 3.943827 0.008
86
+ C C42 1 0.91568509 0.84863292 0.72055145 1 -0.127598 0.000246 3.710583 0.0 -0.155379 -0.00101 3.95383 -0.001 -0.154072 -7e-05 3.975341 0.0 -0.081192 -0.158018 -0.002592 3.941349 -0.002
87
+ C C43 1 0.41439811 0.15397895 0.77830816 1 -0.129422 0.006104 3.710214 0.005 -0.156144 0.004754 3.953858 0.003 -0.154392 0.002331 3.974652 0.002 -0.081574 -0.160128 0.014494 3.943089 0.009
88
+ C C44 1 0.44004319 0.21262273 0.19638938 1 -0.086572 -0.001077 3.68208 -0.001 -0.121067 0.000561 3.934445 0.0 -0.116173 -0.000564 3.952426 0.0 -0.072279 -0.126011 0.003993 3.925019 0.002
89
+ C C45 1 0.94258049 0.78452546 0.30341709 1 -0.089271 0.005728 3.679205 0.004 -0.123174 0.004901 3.932219 0.003 -0.118315 0.00283 3.950311 0.002 -0.07166 -0.128101 0.012313 3.922038 0.008
90
+ C C46 1 0.56013578 0.78738257 0.80364876 1 -0.086691 0.0006 3.681544 0.001 -0.121387 -0.000794 3.93394 0.0 -0.116469 -6.8e-05 3.951888 0.0 -0.072565 -0.126526 -0.002489 3.924764 -0.001
91
+ C C47 1 0.05721838 0.21541898 0.69656366 1 -0.088572 0.005188 3.678622 0.004 -0.122214 0.004486 3.931551 0.003 -0.117378 0.002167 3.949667 0.002 -0.071188 -0.126966 0.01294 3.92116 0.009
92
+ C C48 1 0.74513508 0.38133140 0.26294375 1 0.368633 -0.004936 3.600174 -0.005 0.325809 -0.002434 3.872109 -0.003 0.357604 -0.002922 3.865006 -0.003 0.100481 0.300188 0.001758 3.880771 0.0
93
+ C C49 1 0.24565790 0.61537876 0.23645833 1 0.366616 0.009317 3.602548 0.008 0.322588 0.009509 3.87524 0.008 0.355311 0.00488 3.867452 0.004 0.096692 0.293704 0.028182 3.886228 0.02
94
+ C C50 1 0.25497844 0.61870449 0.73711339 1 0.368427 0.004119 3.600088 0.004 0.325605 0.002543 3.872128 0.003 0.357402 0.0023 3.865026 0.003 0.100329 0.299732 0.002267 3.881144 0.003
95
+ C C51 1 0.75421818 0.38456196 0.76353733 1 0.366573 0.00849 3.602341 0.007 0.322647 0.009351 3.874931 0.007 0.355335 0.004216 3.867203 0.004 0.097002 0.294038 0.030271 3.885507 0.021
96
+ C C52 1 0.51691263 0.30646066 0.27273964 1 -0.137938 -0.000138 3.792382 0.0 -0.12588 -7.6e-05 4.0431 0.0 -0.142204 -0.000178 4.067236 0.0 -0.031923 -0.114712 0.000427 4.029103 0.0
97
+ C C53 1 0.01854938 0.69064928 0.22670679 1 -0.134531 -0.002166 3.792564 -0.002 -0.122375 0.000998 4.043186 0.0 -0.138996 0.000586 4.067156 0.0 -0.032125 -0.110648 0.001505 4.030387 0.0
98
+ C C54 1 0.48325248 0.69353988 0.72729822 1 -0.137653 -0.000926 3.79158 -0.001 -0.125714 -0.000559 4.042472 0.0 -0.142032 -0.000426 4.066591 0.0 -0.031858 -0.114552 -0.000999 4.028696 -0.001
99
+ C C55 1 0.98135246 0.30930810 0.77328168 1 -0.135092 -0.003087 3.792943 -0.003 -0.122762 0.000448 4.043571 0.0 -0.139376 2.7e-05 4.067556 0.0 -0.032054 -0.111058 0.000973 4.030563 -0.001
100
+ C C56 1 0.22313201 0.13494310 0.19790525 1 0.114751 0.000135 3.790645 0.0 0.140091 0.00064 4.035288 0.0 0.136985 0.000541 4.05963 0.0 -0.021368 0.142009 0.000761 4.019904 0.0
101
+ C C57 1 0.72529053 0.86232576 0.30276006 1 0.117446 -0.001363 3.791197 -0.001 0.141535 0.000779 4.037536 0.0 0.13827 0.000746 4.061812 0.0 -0.020787 0.144147 0.000359 4.022107 -0.001
102
+ C C58 1 0.77702528 0.86507554 0.80209901 1 0.11417 -0.002852 3.790918 -0.002 0.140177 -0.001848 4.03466 -0.001 0.137072 -0.001763 4.058986 -0.001 -0.021302 0.142092 -0.00219 4.019383 -0.001
103
+ C C59 1 0.27457175 0.13764321 0.69720917 1 0.11732 -0.003988 3.790477 -0.003 0.141032 -0.000355 4.037274 0.0 0.137767 -0.000434 4.061551 0.0 -0.02117 0.143649 -0.000903 4.02176 -0.001
104
+ C C60 1 0.36716966 0.32344260 0.35357508 1 0.35131 -0.001439 3.732363 -0.001 0.333003 -0.001152 3.995737 -0.001 0.353261 -0.000944 4.006942 -0.001 0.10393 0.317682 -0.000756 3.98912 -0.001
105
+ C C61 1 0.86776362 0.67356929 0.14611919 1 0.345797 0.005871 3.725877 0.008 0.32824 0.004854 3.987944 0.007 0.349094 0.003487 3.998946 0.006 0.104301 0.31099 0.010207 3.983206 0.011
106
+ C C62 1 0.63293212 0.67656378 0.64644374 1 0.351271 0.00174 3.732487 0.001 0.333075 0.001457 3.995589 0.001 0.353344 0.001044 4.006768 0.001 0.10394 0.317688 0.002404 3.989064 0.002
107
+ C C63 1 0.13212637 0.32639150 0.85385952 1 0.346488 0.006142 3.724901 0.008 0.328442 0.005082 3.987597 0.007 0.349278 0.003569 3.998571 0.006 0.104223 0.311291 0.011199 3.982792 0.012
108
+ C C64 1 0.97462697 0.25819638 0.43928727 1 0.130141 0.001175 3.719908 0.001 0.073035 0.001419 3.99056 0.001 0.087103 0.00108 3.995092 0.001 -0.08175 0.063413 0.001624 3.985489 0.001
109
+ C C65 1 0.47250673 0.74123771 0.06249324 1 0.125091 0.001867 3.727926 0.003 0.067082 0.001904 3.99941 0.002 0.081013 0.00147 4.004162 0.002 -0.084135 0.057543 0.002168 3.993595 0.002
110
+ C C66 1 0.02537179 0.74184948 0.56072817 1 0.129953 -0.001245 3.719747 -0.001 0.072784 -0.001521 3.990436 -0.001 0.086839 -0.001174 3.994966 -0.001 -0.081705 0.063128 -0.001719 3.985355 -0.001
111
+ C C67 1 0.52741497 0.25875226 0.93747681 1 0.124873 0.001945 3.728785 0.003 0.066797 0.001901 4.000289 0.002 0.080721 0.001474 4.005033 0.002 -0.08418 0.057288 0.002152 3.994517 0.002
112
+ C C68 1 0.12227675 0.04530823 0.11449360 1 -0.33088 -0.00026 3.727097 0.0 -0.411543 -0.000238 3.964511 0.0 -0.41304 -0.000271 3.974034 0.0 -0.240471 -0.409848 -0.000143 3.958475 0.0
113
+ C C69 1 0.62515937 0.95191923 0.38650008 1 -0.330174 0.000346 3.727226 0.0 -0.411238 0.000315 3.964547 0.0 -0.412776 0.000292 3.974208 0.0 -0.239769 -0.409586 0.000364 3.958023 0.0
114
+ C C70 1 0.87786666 0.95471311 0.88551379 1 -0.330218 -0.000198 3.727279 0.0 -0.410935 -0.000318 3.964647 0.0 -0.412445 -0.000309 3.974145 0.0 -0.240194 -0.409212 -0.000278 3.958643 0.0
115
+ C C71 1 0.37475840 0.04807432 0.61345698 1 -0.330704 -1.7e-05 3.726991 0.0 -0.411843 -0.000167 3.964588 0.0 -0.413375 -0.000202 3.974239 0.0 -0.24003 -0.410213 -9.4e-05 3.958038 0.0
116
+ O O72 1 0.43072065 0.41657091 0.42444059 1 -0.709948 -0.004558 2.355859 -0.002 -0.686595 -0.003966 2.655419 -0.001 -0.726239 -0.003507 2.654341 -0.001 -0.42618 -0.659405 -0.004279 2.657782 -0.002
117
+ O O73 1 0.93053880 0.58009998 0.07490592 1 -0.704528 0.003388 2.337158 -0.023 -0.680514 0.019664 2.632662 -0.008 -0.720713 0.019002 2.633384 -0.007 -0.422966 -0.654418 0.019502 2.634556 -0.008
118
+ O O74 1 0.56942073 0.58335573 0.57560050 1 -0.710136 0.002341 2.356105 0.001 -0.686748 0.002685 2.655542 0.001 -0.726406 0.001957 2.654451 0.001 -0.426419 -0.659554 0.003732 2.657946 0.002
119
+ O O75 1 0.06942449 0.41988611 0.92506467 1 -0.70447 0.003344 2.335918 -0.023 -0.68049 0.019702 2.63197 -0.008 -0.720651 0.018999 2.632601 -0.007 -0.422943 -0.654383 0.01972 2.633832 -0.008
120
+ O O76 1 0.85472905 0.46599843 0.32250276 1 -0.490664 -0.006987 2.139592 0.007 -0.453334 -0.016253 2.39971 -0.002 -0.48186 -0.01554 2.393774 -0.002 -0.300967 -0.434684 -0.012703 2.405909 0.001
121
+ O O77 1 0.35340478 0.52924232 0.17688594 1 -0.495876 0.007602 2.147456 -0.006 -0.458349 0.019803 2.409875 0.005 -0.486943 0.017371 2.403285 0.004 -0.307251 -0.44114 0.024228 2.417278 0.009
122
+ O O78 1 0.14516456 0.53412049 0.67754320 1 -0.490281 0.005855 2.139582 -0.007 -0.453011 0.016737 2.399695 0.003 -0.481571 0.015049 2.393778 0.002 -0.301027 -0.434643 0.016582 2.406093 0.003
123
+ O O79 1 0.64657432 0.47072755 0.82310103 1 -0.495639 0.007548 2.147557 -0.006 -0.45825 0.020473 2.410081 0.006 -0.486898 0.017603 2.403484 0.004 -0.307254 -0.440888 0.026023 2.417269 0.011
124
+ O O80 1 0.60680897 0.66568632 0.42143077 1 -0.684769 0.250218 1.335965 0.248 -0.700226 0.105389 1.600296 0.106 -0.740914 0.135875 1.593139 0.138 -0.578028 -0.668492 0.086877 1.604484 0.086
125
+ O O81 1 0.11186802 0.32864518 0.07614151 1 -0.687456 -0.258843 1.333379 -0.244 -0.702405 -0.106118 1.59717 -0.103 -0.743596 -0.138499 1.590167 -0.135 -0.577136 -0.668035 -0.080973 1.599675 -0.078
126
+ O O82 1 0.39317760 0.33434404 0.57867612 1 -0.684687 -0.264197 1.336727 -0.249 -0.700037 -0.109564 1.600832 -0.106 -0.740704 -0.141971 1.593548 -0.138 -0.578134 -0.668713 -0.089632 1.605013 -0.086
127
+ O O83 1 0.88807142 0.67131924 0.92385809 1 -0.687561 -0.258977 1.333853 -0.244 -0.702403 -0.106162 1.597554 -0.103 -0.743679 -0.138563 1.590479 -0.135 -0.576951 -0.667874 -0.080736 1.600033 -0.078
128
+ O O84 1 0.94795710 0.38516764 0.48958675 1 -0.730524 0.013253 2.121277 0.002 -0.710703 0.031139 2.422011 0.017 -0.751661 0.02782 2.423231 0.015 -0.467479 -0.678733 0.030679 2.419655 0.016
129
+ O O85 1 0.44692625 0.61506980 0.01079858 1 -0.728381 0.009142 2.125864 -0.007 -0.708893 0.032608 2.426657 0.016 -0.749619 0.029638 2.427621 0.015 -0.466216 -0.676331 0.032738 2.423748 0.016
130
+ O O86 1 0.05201596 0.61485592 0.51041654 1 -0.730488 -0.015498 2.120849 -0.002 -0.710652 -0.032636 2.421597 -0.017 -0.751609 -0.029488 2.422816 -0.015 -0.467433 -0.678492 -0.03165 2.419198 -0.016
131
+ O O87 1 0.55302915 0.38490226 0.98916602 1 -0.728186 0.009047 2.126045 -0.007 -0.708628 0.032547 2.42672 0.016 -0.749332 0.029563 2.427693 0.014 -0.466162 -0.676212 0.032764 2.423901 0.016
qmof_database/relaxed_structures/qmof-4a4c8d7.cif ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnMoH9C12N5O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.35988619
5
+ _cell_length_b 9.38816579
6
+ _cell_length_c 22.97429397
7
+ _cell_angle_alpha 90.00015798
8
+ _cell_angle_beta 90.00004001
9
+ _cell_angle_gamma 90.00033845
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnMoH9C12N5O4
12
+ _chemical_formula_sum 'Zn4 Mo4 H36 C48 N20 O16'
13
+ _cell_volume 1371.74146978
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 0.50140458 0.31069958 0.93817965 1 0 1.19229 0 1.853385 0 0 1.047229 0 2.32906 0 0 1.094844 0 2.265817 0 0 0.69403 1.013605 0 2.373251 0
49
+ Zn Zn1 1 0.00140248 0.68929993 0.06182079 1 0 1.192268 0 1.853338 0 0 1.047238 0 2.328951 0 0 1.094852 0 2.265709 0 0 0.694045 1.013625 0 2.373132 0
50
+ Zn Zn2 1 0.50140657 0.18930038 0.43817945 1 0 1.192314 0 1.853362 0 0 1.047252 0 2.329026 0 0 1.094869 0 2.265776 0 0 0.694058 1.013629 0 2.373204 0
51
+ Zn Zn3 1 0.00140049 0.81070126 0.56182055 1 0 1.192294 0 1.853278 0 0 1.047251 0 2.328914 0 0 1.094865 0 2.26567 0 0 0.694044 1.013632 0 2.373099 0
52
+ Mo Mo4 1 0.00139180 0.51873170 0.91947838 1 0 2.176472 0 4.318133 0 0 2.147147 0 4.920572 0 0 2.248672 0 4.880681 0 0 1.503348 2.075775 0 4.951214 0
53
+ Mo Mo5 1 0.50138539 0.48126781 0.08052162 1 0 2.176536 0 4.31802 0 0 2.147239 0 4.920433 0 0 2.248749 0 4.880557 0 0 1.503375 2.075858 0 4.951082 0
54
+ Mo Mo6 1 0.00139005 0.98126658 0.41947851 1 0 2.176543 0 4.318112 0 0 2.147221 0 4.920557 0 0 2.248745 0 4.880659 0 0 1.503396 2.075843 0 4.9512 0
55
+ Mo Mo7 1 0.50138714 0.01873399 0.58052149 1 0 2.176512 0 4.318233 0 0 2.147195 0 4.920672 0 0 2.248716 0 4.880782 0 0 1.503362 2.075817 0 4.951321 0
56
+ H H8 1 0.49985312 0.11764621 0.71674423 1 0 0.33457 0 0.930735 0 0 0.312558 0 0.99432 0 0 0.322889 0 0.984985 0 0 0.312421 0.305245 0 1.000814 0
57
+ H H9 1 0.99985543 0.88234997 0.28325631 1 0 0.334575 0 0.930751 0 0 0.312546 0 0.99435 0 0 0.32288 0 0.985013 0 0 0.312401 0.305228 0 1.000849 0
58
+ H H10 1 0.49985051 0.38235224 0.21674512 1 0 0.334583 0 0.930749 0 0 0.312565 0 0.994342 0 0 0.322892 0 0.985014 0 0 0.312434 0.305248 0 1.000839 0
59
+ H H11 1 0.99985175 0.61764713 0.78325498 1 0 0.334605 0 0.930696 0 0 0.312585 0 0.994289 0 0 0.322916 0 0.984957 0 0 0.312448 0.305273 0 1.000783 0
60
+ H H12 1 0.49075314 0.31587434 0.67534329 1 0 0.08645 0 0.977873 0 0 0.097751 0 1.039127 0 0 0.101052 0 1.036096 0 0 0.110605 0.095077 0 1.041657 0
61
+ H H13 1 0.99074910 0.68412606 0.32465464 1 0 0.086452 0 0.977901 0 0 0.09779 0 1.039108 0 0 0.101093 0 1.036075 0 0 0.11063 0.095114 0 1.04164 0
62
+ H H14 1 0.49074722 0.18413019 0.17534439 1 0 0.086399 0 0.977896 0 0 0.09775 0 1.039114 0 0 0.101055 0 1.03607 0 0 0.1106 0.095077 0 1.041646 0
63
+ H H15 1 0.99075030 0.81587340 0.82465528 1 0 0.086445 0 0.977881 0 0 0.097786 0 1.039095 0 0 0.101088 0 1.036063 0 0 0.110621 0.095113 0 1.041625 0
64
+ H H16 1 0.50147019 0.10839506 0.04373725 1 0 0.096954 0 0.940989 0 0 0.107083 0 1.000103 0 0 0.109621 0 0.998398 0 0 0.119503 0.105002 0 1.001846 0
65
+ H H17 1 0.00146895 0.89160658 0.95626362 1 0 0.096918 0 0.941141 0 0 0.107046 0 1.000244 0 0 0.109583 0 0.998538 0 0 0.119493 0.104974 0 1.001979 0
66
+ H H18 1 0.50147048 0.39160543 0.54373798 1 0 0.09699 0 0.941049 0 0 0.107131 0 1.000145 0 0 0.10967 0 0.99844 0 0 0.119547 0.105078 0 1.001861 0
67
+ H H19 1 0.00146866 0.60839408 0.45626202 1 0 0.096963 0 0.941064 0 0 0.107106 0 1.000154 0 0 0.109643 0 0.998449 0 0 0.119529 0.105039 0 1.001879 0
68
+ H H20 1 0.49314703 0.79505381 0.87229455 1 0 0.112957 0 0.96087 0 0 0.126059 0 1.016616 0 0 0.12879 0 1.01624 0 0 0.113384 0.124085 0 1.017052 0
69
+ H H21 1 0.99314933 0.20494554 0.12770686 1 0 0.112964 0 0.960853 0 0 0.126073 0 1.016596 0 0 0.128804 0 1.01622 0 0 0.113376 0.124099 0 1.017024 0
70
+ H H22 1 0.49315073 0.70494612 0.37229524 1 0 0.112958 0 0.960906 0 0 0.126071 0 1.016638 0 0 0.128801 0 1.01626 0 0 0.113387 0.124094 0 1.017069 0
71
+ H H23 1 0.99314563 0.29505429 0.62770486 1 0 0.112998 0 0.960842 0 0 0.126102 0 1.016585 0 0 0.128833 0 1.016208 0 0 0.113404 0.124132 0 1.017017 0
72
+ H H24 1 0.50795425 0.52359709 0.84332158 1 0 0.097833 0 0.953313 0 0 0.108599 0 1.017528 0 0 0.11146 0 1.014879 0 0 0.107696 0.106371 0 1.019811 0
73
+ H H25 1 0.00796311 0.47639818 0.15667712 1 0 0.097841 0 0.953276 0 0 0.108639 0 1.017458 0 0 0.1115 0 1.014808 0 0 0.107691 0.10641 0 1.019745 0
74
+ H H26 1 0.50796032 0.97639844 0.34332083 1 0 0.097799 0 0.953373 0 0 0.108585 0 1.017573 0 0 0.11145 0 1.014919 0 0 0.107686 0.106358 0 1.019858 0
75
+ H H27 1 0.00796176 0.02360003 0.65667830 1 0 0.097797 0 0.953386 0 0 0.108619 0 1.017532 0 0 0.111481 0 1.014883 0 0 0.107692 0.106392 0 1.019817 0
76
+ H H28 1 0.50608568 0.75893574 0.78828934 1 0 0.09376 0 0.998466 0 0 0.09463 0 1.077325 0 0 0.098699 0 1.07503 0 0 0.098574 0.093458 0 1.076913 0
77
+ H H29 1 0.00608633 0.24106060 0.21171023 1 0 0.093796 0 0.998489 0 0 0.094652 0 1.077348 0 0 0.098721 0 1.075053 0 0 0.098578 0.093479 0 1.076936 0
78
+ H H30 1 0.50609598 0.74106048 0.28828789 1 0 0.093814 0 0.998394 0 0 0.094652 0 1.077294 0 0 0.098723 0 1.074997 0 0 0.098567 0.093483 0 1.07688 0
79
+ H H31 1 0.00608860 0.25893798 0.71171081 1 0 0.093833 0 0.998422 0 0 0.094687 0 1.077284 0 0 0.098755 0 1.07499 0 0 0.098603 0.093516 0 1.07687 0
80
+ H H32 1 0.49798947 0.75564718 0.68116352 1 0 0.068223 0 0.925437 0 0 0.075949 0 0.991948 0 0 0.078646 0 0.989142 0 0 0.109357 0.073241 0 0.994992 0
81
+ H H33 1 0.99798945 0.24435219 0.31883658 1 0 0.068236 0 0.925402 0 0 0.075938 0 0.991931 0 0 0.078649 0 0.98911 0 0 0.109346 0.073228 0 0.994975 0
82
+ H H34 1 0.49799037 0.74435574 0.18116120 1 0 0.068203 0 0.925396 0 0 0.075937 0 0.991905 0 0 0.078631 0 0.989103 0 0 0.109355 0.073222 0 0.99495 0
83
+ H H35 1 0.99799169 0.25564682 0.81883716 1 0 0.068213 0 0.925422 0 0 0.07594 0 0.991936 0 0 0.078638 0 0.989129 0 0 0.10935 0.07323 0 0.994973 0
84
+ H H36 1 0.49971553 0.84424172 0.05951704 1 0 0.115698 0 0.948749 0 0 0.119167 0 1.020055 0 0 0.122983 0 1.017833 0 0 0.108968 0.116604 0 1.021482 0
85
+ H H37 1 0.99971628 0.15576084 0.94048436 1 0 0.11574 0 0.948674 0 0 0.119215 0 1.019973 0 0 0.12303 0 1.017753 0 0 0.108981 0.116653 0 1.021396 0
86
+ H H38 1 0.49971690 0.65575931 0.55951794 1 0 0.115741 0 0.948776 0 0 0.119231 0 1.020043 0 0 0.123046 0 1.017824 0 0 0.10899 0.116667 0 1.021476 0
87
+ H H39 1 0.99971963 0.34424219 0.44048216 1 0 0.115738 0 0.9488 0 0 0.119237 0 1.020052 0 0 0.123054 0 1.017829 0 0 0.108983 0.116678 0 1.021475 0
88
+ H H40 1 0.49577879 0.68380664 0.97126292 1 0 0.09309 0 0.946112 0 0 0.100341 0 1.012522 0 0 0.102781 0 1.010257 0 0 0.110525 0.097771 0 1.015476 0
89
+ H H41 1 0.99578024 0.31619484 0.02873892 1 0 0.093124 0 0.946032 0 0 0.10034 0 1.012476 0 0 0.10278 0 1.010211 0 0 0.110533 0.097774 0 1.015421 0
90
+ H H42 1 0.49578032 0.81619397 0.47126330 1 0 0.093057 0 0.946123 0 0 0.100337 0 1.012512 0 0 0.102778 0 1.010246 0 0 0.110522 0.097764 0 1.015466 0
91
+ H H43 1 0.99578029 0.18380646 0.52873593 1 0 0.093054 0 0.94611 0 0 0.10033 0 1.012498 0 0 0.102772 0 1.010231 0 0 0.110522 0.097763 0 1.015446 0
92
+ C C44 1 0.49938213 0.26056788 0.79177208 1 0 0.343179 0 3.730575 0 0 0.301738 0 3.999562 0 0 0.31695 0 4.016104 0 0 0.237812 0.291807 0 3.987765 0
93
+ C C45 1 0.99938458 0.73943042 0.20822715 1 0 0.343151 0 3.730646 0 0 0.301708 0 3.999645 0 0 0.316919 0 4.016192 0 0 0.237831 0.291785 0 3.987848 0
94
+ C C46 1 0.49937827 0.23943001 0.29177324 1 0 0.342868 0 3.731001 0 0 0.30147 0 3.999892 0 0 0.316654 0 4.016469 0 0 0.237705 0.291576 0 3.988053 0
95
+ C C47 1 0.99938215 0.76056936 0.70822686 1 0 0.343123 0 3.73077 0 0 0.301701 0 3.999721 0 0 0.316891 0 4.016294 0 0 0.237795 0.291772 0 3.987925 0
96
+ C C48 1 0.49923962 0.40030329 0.76368860 1 0 -0.060176 0 3.764446 0 0 -0.035949 0 4.002445 0 0 -0.04329 0 4.025759 0 0 -0.004003 -0.03161 0 3.986482 0
97
+ C C49 1 0.99923934 0.59969395 0.23631020 1 0 -0.060063 0 3.764365 0 0 -0.035849 0 4.002398 0 0 -0.043182 0 4.02571 0 0 -0.00396 -0.031516 0 3.986445 0
98
+ C C50 1 0.49923297 0.09969762 0.26368699 1 0 -0.060076 0 3.764481 0 0 -0.035749 0 4.002372 0 0 -0.043083 0 4.02569 0 0 -0.003907 -0.031425 0 3.986409 0
99
+ C C51 1 0.99923971 0.90030495 0.73631181 1 0 -0.060153 0 3.764488 0 0 -0.035885 0 4.002436 0 0 -0.043207 0 4.02575 0 0 -0.003946 -0.031539 0 3.986478 0
100
+ C C52 1 0.49767360 0.00853714 0.90649842 1 0 0.180614 0 3.778112 0 0 0.177789 0 4.017705 0 0 0.185599 0 4.036478 0 0 0.130518 0.172489 0 4.005026 0
101
+ C C53 1 0.99767795 0.99146329 0.09350211 1 0 0.180631 0 3.778145 0 0 0.177789 0 4.017748 0 0 0.185599 0 4.036517 0 0 0.13054 0.172498 0 4.005059 0
102
+ C C54 1 0.49767665 0.49146259 0.40649900 1 0 0.180614 0 3.778139 0 0 0.177757 0 4.017743 0 0 0.185561 0 4.036519 0 0 0.130561 0.172488 0 4.005011 0
103
+ C C55 1 0.99767490 0.50853784 0.59350154 1 0 0.18062 0 3.778113 0 0 0.177754 0 4.01769 0 0 0.185565 0 4.036457 0 0 0.130541 0.172467 0 4.004997 0
104
+ C C56 1 0.49448007 0.41149588 0.70245408 1 0 0.092604 0 3.679169 0 0 0.055211 0 3.940578 0 0 0.061845 0 3.955342 0 0 0.044257 0.052045 0 3.930098 0
105
+ C C57 1 0.99447514 0.58850347 0.29754428 1 0 0.092639 0 3.679176 0 0 0.055217 0 3.940615 0 0 0.061847 0 3.955378 0 0 0.044289 0.052052 0 3.930135 0
106
+ C C58 1 0.49447018 0.08850565 0.20245594 1 0 0.092736 0 3.679121 0 0 0.055207 0 3.940582 0 0 0.061843 0 3.955347 0 0 0.044272 0.052037 0 3.930112 0
107
+ C C59 1 0.99447717 0.91149796 0.79754460 1 0 0.092689 0 3.679207 0 0 0.055232 0 3.940646 0 0 0.061859 0 3.955412 0 0 0.044293 0.052057 0 3.930171 0
108
+ C C60 1 0.49784053 0.08441440 0.85113441 1 0 0.248538 0 3.830727 0 0 0.222953 0 4.108855 0 0 0.231937 0 4.125426 0 0 0.215061 0.217124 0 4.097433 0
109
+ C C61 1 0.99784908 0.91558497 0.14886612 1 0 0.24842 0 3.830697 0 0 0.222904 0 4.108755 0 0 0.231883 0 4.125324 0 0 0.215044 0.217073 0 4.097331 0
110
+ C C62 1 0.49784292 0.41558496 0.35113534 1 0 0.24856 0 3.83068 0 0 0.223019 0 4.108766 0 0 0.232002 0 4.125334 0 0 0.215056 0.217189 0 4.097328 0
111
+ C C63 1 0.99784511 0.58441547 0.64886476 1 0 0.248534 0 3.830639 0 0 0.223084 0 4.108618 0 0 0.232067 0 4.125183 0 0 0.215092 0.217256 0 4.097191 0
112
+ C C64 1 0.50021665 0.03382233 0.00741705 1 0 0.142028 0 3.691467 0 0 0.109509 0 3.942095 0 0 0.116636 0 3.960792 0 0 0.050336 0.104929 0 3.93002 0
113
+ C C65 1 0.00021772 0.96617931 0.99258295 1 0 0.142067 0 3.691615 0 0 0.109566 0 3.942222 0 0 0.116698 0 3.960919 0 0 0.050366 0.104975 0 3.930159 0
114
+ C C66 1 0.50021916 0.46617897 0.50741786 1 0 0.142149 0 3.691483 0 0 0.109598 0 3.942129 0 0 0.116728 0 3.960821 0 0 0.050357 0.104993 0 3.930064 0
115
+ C C67 1 0.00021521 0.53382373 0.49258301 1 0 0.142057 0 3.691563 0 0 0.109525 0 3.942205 0 0 0.116653 0 3.960901 0 0 0.050336 0.104935 0 3.930128 0
116
+ C C68 1 0.49582823 0.86019020 0.91135955 1 0 -0.126346 0 3.663668 0 0 -0.146571 0 3.905275 0 0 -0.153813 0 3.92556 0 0 -0.070347 -0.141751 0 3.89156 0
117
+ C C69 1 0.99582829 0.13980809 0.08864142 1 0 -0.126431 0 3.663805 0 0 -0.146678 0 3.905429 0 0 -0.153918 0 3.925713 0 0 -0.070384 -0.14186 0 3.891711 0
118
+ C C70 1 0.49582979 0.63981000 0.41135973 1 0 -0.126381 0 3.663676 0 0 -0.146615 0 3.905311 0 0 -0.153851 0 3.925594 0 0 -0.070362 -0.1418 0 3.891578 0
119
+ C C71 1 0.99582673 0.36018935 0.58863906 1 0 -0.126351 0 3.663768 0 0 -0.146569 0 3.90539 0 0 -0.153809 0 3.925673 0 0 -0.07033 -0.141759 0 3.891675 0
120
+ C C72 1 0.50360979 0.52730159 0.79594951 1 0 -0.013768 0 3.66765 0 0 -0.043235 0 3.9145 0 0 -0.039122 0 3.931469 0 0 -0.063406 -0.04628 0 3.904026 0
121
+ C C73 1 0.00361244 0.47269580 0.20404919 1 0 -0.013915 0 3.667593 0 0 -0.04342 0 3.914477 0 0 -0.039311 0 3.931448 0 0 -0.063478 -0.046469 0 3.904007 0
122
+ C C74 1 0.50360954 0.97269574 0.29595137 1 0 -0.013803 0 3.667512 0 0 -0.04335 0 3.914378 0 0 -0.039234 0 3.931342 0 0 -0.063468 -0.046395 0 3.90391 0
123
+ C C75 1 0.00361113 0.02730378 0.70404951 1 0 -0.013869 0 3.667647 0 0 -0.043408 0 3.914519 0 0 -0.039301 0 3.93149 0 0 -0.063477 -0.046459 0 3.904049 0
124
+ C C76 1 0.50286187 0.65633734 0.76613016 1 0 -0.128058 0 3.73687 0 0 -0.141102 0 3.997901 0 0 -0.148113 0 4.01814 0 0 -0.092444 -0.138122 0 3.984283 0
125
+ C C77 1 0.00286033 0.34366004 0.23386984 1 0 -0.128043 0 3.736876 0 0 -0.141065 0 3.997901 0 0 -0.148079 0 4.01815 0 0 -0.092411 -0.138086 0 3.984284 0
126
+ C C78 1 0.50286521 0.84366298 0.26612709 1 0 -0.128056 0 3.736865 0 0 -0.141068 0 3.99792 0 0 -0.14808 0 4.01816 0 0 -0.092335 -0.138095 0 3.984307 0
127
+ C C79 1 0.00286328 0.15633867 0.73387074 1 0 -0.128054 0 3.736842 0 0 -0.14106 0 3.997876 0 0 -0.148073 0 4.018118 0 0 -0.092417 -0.138085 0 3.984261 0
128
+ C C80 1 0.49835857 0.65538486 0.70537792 1 0 0.133142 0 3.715593 0 0 0.101093 0 3.986341 0 0 0.108795 0 4.001712 0 0 0.03975 0.097299 0 3.976114 0
129
+ C C81 1 0.99835621 0.34461450 0.29462131 1 0 0.133098 0 3.715734 0 0 0.101079 0 3.986453 0 0 0.108774 0 4.001824 0 0 0.039759 0.097287 0 3.976224 0
130
+ C C82 1 0.49835720 0.84461822 0.20537963 1 0 0.133196 0 3.715697 0 0 0.10112 0 3.986425 0 0 0.108822 0 4.001797 0 0 0.039692 0.097335 0 3.976185 0
131
+ C C83 1 0.99835916 0.15538541 0.79462134 1 0 0.133141 0 3.715635 0 0 0.101072 0 3.986391 0 0 0.108778 0 4.001762 0 0 0.039744 0.097283 0 3.976156 0
132
+ C C84 1 0.49924867 0.88716263 0.01551528 1 0 -0.110591 0 3.698733 0 0 -0.127483 0 3.958769 0 0 -0.134157 0 3.979128 0 0 -0.080325 -0.123264 0 3.945081 0
133
+ C C85 1 0.99924916 0.11283993 0.98448656 1 0 -0.110732 0 3.698791 0 0 -0.127639 0 3.95883 0 0 -0.134316 0 3.979191 0 0 -0.080392 -0.123423 0 3.945147 0
134
+ C C86 1 0.49924967 0.61283917 0.51551526 1 0 -0.110777 0 3.698927 0 0 -0.127673 0 3.958969 0 0 -0.134352 0 3.979331 0 0 -0.080367 -0.123459 0 3.9453 0
135
+ C C87 1 0.99924973 0.38716020 0.48448397 1 0 -0.110664 0 3.698733 0 0 -0.127569 0 3.958768 0 0 -0.134244 0 3.979124 0 0 -0.080333 -0.123355 0 3.945083 0
136
+ C C88 1 0.49700887 0.79914971 0.96651507 1 0 0.021195 0 3.696132 0 0 0.001571 0 3.951085 0 0 0.00628 0 3.968266 0 0 -0.055572 -0.000835 0 3.939486 0
137
+ C C89 1 0.99700932 0.20085071 0.03348633 1 0 0.021294 0 3.696046 0 0 0.001717 0 3.950984 0 0 0.006427 0 3.968165 0 0 -0.055519 -0.000693 0 3.939378 0
138
+ C C90 1 0.49700624 0.70085087 0.46651663 1 0 0.021297 0 3.69618 0 0 0.001647 0 3.951128 0 0 0.006354 0 3.96831 0 0 -0.055584 -0.000762 0 3.93953 0
139
+ C C91 1 0.99700723 0.29915169 0.53348478 1 0 0.021243 0 3.696278 0 0 0.001579 0 3.951272 0 0 0.006288 0 3.968451 0 0 -0.055602 -0.000833 0 3.939686 0
140
+ N N92 1 0.49894600 0.13522062 0.76232344 1 0 -0.22682 0 3.423032 0 0 -0.156689 0 3.652025 0 0 -0.173289 0 3.670617 0 0 -0.24886 -0.146023 0 3.63951 0
141
+ N N93 1 0.99894804 0.86477662 0.23767622 1 0 -0.22695 0 3.423239 0 0 -0.156786 0 3.652232 0 0 -0.173398 0 3.67083 0 0 -0.248914 -0.146117 0 3.639723 0
142
+ N N94 1 0.49894324 0.36477921 0.26232344 1 0 -0.22671 0 3.423054 0 0 -0.156596 0 3.652025 0 0 -0.173188 0 3.670625 0 0 -0.248792 -0.145943 0 3.639513 0
143
+ N N95 1 0.99894609 0.63522229 0.73767579 1 0 -0.226868 0 3.423122 0 0 -0.156736 0 3.652119 0 0 -0.173336 0 3.670723 0 0 -0.248888 -0.146072 0 3.639606 0
144
+ N N96 1 0.49892294 0.22974736 0.84904781 1 0 -0.487406 0 3.113544 0 0 -0.427229 0 3.394243 0 0 -0.448222 0 3.405046 0 0 -0.3294 -0.412466 0 3.386385 0
145
+ N N97 1 0.99892866 0.77025307 0.15095185 1 0 -0.487329 0 3.113595 0 0 -0.427179 0 3.394284 0 0 -0.448168 0 3.405086 0 0 -0.329392 -0.412417 0 3.386424 0
146
+ N N98 1 0.49892249 0.27025199 0.34904858 1 0 -0.487348 0 3.113615 0 0 -0.427206 0 3.394298 0 0 -0.448187 0 3.405106 0 0 -0.329405 -0.412458 0 3.386432 0
147
+ N N99 1 0.99892596 0.72974845 0.65095152 1 0 -0.487421 0 3.113639 0 0 -0.427309 0 3.394325 0 0 -0.448294 0 3.405133 0 0 -0.329438 -0.41255 0 3.38647 0
148
+ N N100 1 0.49773799 0.02315092 0.79873407 1 0 -0.224079 0 2.881992 0 0 -0.215663 0 3.152839 0 0 -0.222816 0 3.169761 0 0 -0.204858 -0.211016 0 3.140004 0
149
+ N N101 1 0.99774564 0.97684738 0.20126690 1 0 -0.22395 0 2.881962 0 0 -0.215571 0 3.152794 0 0 -0.222715 0 3.169711 0 0 -0.204823 -0.210925 0 3.139962 0
150
+ N N102 1 0.49773935 0.47684808 0.29873463 1 0 -0.224045 0 2.882009 0 0 -0.215641 0 3.152849 0 0 -0.222794 0 3.16977 0 0 -0.204869 -0.210994 0 3.140004 0
151
+ N N103 1 0.99774271 0.52315235 0.70126547 1 0 -0.223995 0 2.881938 0 0 -0.215632 0 3.152762 0 0 -0.22278 0 3.16968 0 0 -0.204838 -0.210985 0 3.139923 0
152
+ N N104 1 0.49972595 0.09303411 0.95414215 1 0 -0.380988 0 3.291915 0 0 -0.303186 0 3.553671 0 0 -0.322995 0 3.568457 0 0 -0.323225 -0.289724 0 3.544058 0
153
+ N N105 1 0.99972788 0.90696633 0.04585882 1 0 -0.380917 0 3.291804 0 0 -0.303142 0 3.553597 0 0 -0.322951 0 3.568381 0 0 -0.323227 -0.289689 0 3.543996 0
154
+ N N106 1 0.49972827 0.40696701 0.45414263 1 0 -0.381079 0 3.291961 0 0 -0.30327 0 3.553766 0 0 -0.323075 0 3.568546 0 0 -0.323294 -0.289819 0 3.544151 0
155
+ N N107 1 0.99972556 0.59303342 0.54585660 1 0 -0.381063 0 3.291976 0 0 -0.303272 0 3.553775 0 0 -0.323079 0 3.568558 0 0 -0.323309 -0.289812 0 3.544158 0
156
+ N N108 1 0.49440353 0.53544332 0.67359842 1 0 -0.313458 0 3.068865 0 0 -0.277884 0 3.349628 0 0 -0.289135 0 3.36453 0 0 -0.326316 -0.270731 0 3.339223 0
157
+ N N109 1 0.99439759 0.46455603 0.32640081 1 0 -0.313466 0 3.068867 0 0 -0.277893 0 3.349636 0 0 -0.289145 0 3.364543 0 0 -0.326372 -0.270742 0 3.339226 0
158
+ N N110 1 0.49439377 0.96456060 0.17359766 1 0 -0.313554 0 3.068682 0 0 -0.277911 0 3.349449 0 0 -0.28916 0 3.364346 0 0 -0.32635 -0.270755 0 3.339038 0
159
+ N N111 1 0.99440106 0.03544301 0.82640157 1 0 -0.313473 0 3.068787 0 0 -0.277878 0 3.349572 0 0 -0.28913 0 3.364474 0 0 -0.32636 -0.270724 0 3.339162 0
160
+ O O112 1 0.23292065 0.41362540 0.92714126 1 0 -0.919159 0 1.692233 0 0 -0.882334 0 2.028886 0 0 -0.919389 0 2.006334 0 0 -0.583981 -0.855787 0 2.044863 0
161
+ O O113 1 0.73290884 0.58638036 0.07285748 1 0 -0.919203 0 1.692207 0 0 -0.882378 0 2.028828 0 0 -0.919446 0 2.006312 0 0 -0.583989 -0.855828 0 2.044796 0
162
+ O O114 1 0.23291545 0.08637554 0.42714182 1 0 -0.919137 0 1.692254 0 0 -0.882287 0 2.028853 0 0 -0.91938 0 2.006381 0 0 -0.583971 -0.855739 0 2.044819 0
163
+ O O115 1 0.73291090 0.91362276 0.57285910 1 0 -0.919163 0 1.692166 0 0 -0.882343 0 2.028812 0 0 -0.919406 0 2.006278 0 0 -0.584022 -0.855789 0 2.044773 0
164
+ O O116 1 0.77094914 0.41219169 0.92692934 1 0 -0.920464 0 1.691713 0 0 -0.883337 0 2.02855 0 0 -0.920401 0 2.005855 0 0 -0.583851 -0.856835 0 2.044697 0
165
+ O O117 1 0.27093675 0.58779612 0.07307203 1 0 -0.920422 0 1.691704 0 0 -0.883328 0 2.028589 0 0 -0.920385 0 2.005893 0 0 -0.583835 -0.856829 0 2.044744 0
166
+ O O118 1 0.77094553 0.08780182 0.42692946 1 0 -0.920478 0 1.691723 0 0 -0.883351 0 2.028553 0 0 -0.92041 0 2.005856 0 0 -0.583858 -0.856849 0 2.044695 0
167
+ O O119 1 0.27093721 0.91220303 0.57307147 1 0 -0.920443 0 1.691743 0 0 -0.883348 0 2.028641 0 0 -0.920408 0 2.005946 0 0 -0.583802 -0.856847 0 2.044795 0
168
+ O O120 1 0.00074936 0.65417367 0.97296694 1 0 -0.87962 0 1.682787 0 0 -0.84391 0 1.999679 0 0 -0.88025 0 1.982294 0 0 -0.568477 -0.818186 0 2.012838 0
169
+ O O121 1 0.50074950 0.34582370 0.02703394 1 0 -0.879637 0 1.682807 0 0 -0.843928 0 1.999689 0 0 -0.880266 0 1.982309 0 0 -0.568471 -0.818197 0 2.012835 0
170
+ O O122 1 0.00075272 0.84582497 0.47296691 1 0 -0.879606 0 1.682773 0 0 -0.843891 0 1.999659 0 0 -0.880227 0 1.982271 0 0 -0.568476 -0.818166 0 2.012816 0
171
+ O O123 1 0.50075400 0.15417667 0.52703309 1 0 -0.879623 0 1.682943 0 0 -0.843905 0 1.999836 0 0 -0.880245 0 1.982456 0 0 -0.568439 -0.818175 0 2.012985 0
172
+ O O124 1 0.00122697 0.59964823 0.85049829 1 0 -0.83865 0 1.575997 0 0 -0.821795 0 1.843839 0 0 -0.853471 0 1.830583 0 0 -0.571084 -0.79929 0 1.85416 0
173
+ O O125 1 0.50123103 0.40034808 0.14950215 1 0 -0.838722 0 1.575942 0 0 -0.821884 0 1.84379 0 0 -0.853553 0 1.830536 0 0 -0.571132 -0.799366 0 1.854102 0
174
+ O O126 1 0.00122451 0.90034852 0.35049789 1 0 -0.838751 0 1.575996 0 0 -0.821909 0 1.843854 0 0 -0.853582 0 1.830594 0 0 -0.571141 -0.799393 0 1.854168 0
175
+ O O127 1 0.50122562 0.09965312 0.64950124 1 0 -0.838723 0 1.576048 0 0 -0.821874 0 1.843903 0 0 -0.853547 0 1.830645 0 0 -0.571137 -0.799365 0 1.854224 0
qmof_database/relaxed_structures/qmof-4b509da.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbH21(C9O2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.80495226
5
+ _cell_length_b 11.36174849
6
+ _cell_length_c 12.91314920
7
+ _cell_angle_alpha 93.41254322
8
+ _cell_angle_beta 90.00015179
9
+ _cell_angle_gamma 90.00023129
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbH21(C9O2)3
12
+ _chemical_formula_sum 'Yb2 H42 C54 O12'
13
+ _cell_volume 1143.08052505
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 0.57501960 0.53986647 0.47407814 1 0 2.267296 0 1.72332 0 0 2.129547 0 2.201389 0 0 2.260716 0 2.007562 0 0 1.620476 2.093258 0 2.233868 0
49
+ Yb Yb1 1 0.07501898 0.46013408 0.52592388 1 0 2.267304 0 1.723287 0 0 2.129553 0 2.201328 0 0 2.260711 0 2.007529 0 0 1.620458 2.093263 0 2.233803 0
50
+ H H2 1 0.75214213 0.12860076 0.60929526 1 0 0.112568 0 0.95481 0 0 0.124548 0 1.011564 0 0 0.128535 0 1.010318 0 0 0.103183 0.121831 0 1.012236 0
51
+ H H3 1 0.25215102 0.87139864 0.39069699 1 0 0.112657 0 0.954734 0 0 0.124536 0 1.011585 0 0 0.128521 0 1.010344 0 0 0.103219 0.121822 0 1.012252 0
52
+ H H4 1 0.41110136 0.26607424 0.60399138 1 0 0.103813 0 0.960845 0 0 0.109923 0 1.028924 0 0 0.113162 0 1.026135 0 0 0.111189 0.10762 0 1.030931 0
53
+ H H5 1 0.91111046 0.73393098 0.39601353 1 0 0.10382 0 0.960818 0 0 0.109943 0 1.02892 0 0 0.113201 0 1.026085 0 0 0.111165 0.107639 0 1.03093 0
54
+ H H6 1 0.61865750 0.96127439 0.59572330 1 0 0.089025 0 0.957301 0 0 0.101242 0 1.017263 0 0 0.103828 0 1.016482 0 0 0.100206 0.099425 0 1.017798 0
55
+ H H7 1 0.11866413 0.03872787 0.40427646 1 0 0.089104 0 0.95721 0 0 0.101311 0 1.017183 0 0 0.103896 0 1.0164 0 0 0.100266 0.099493 0 1.017721 0
56
+ H H8 1 0.45629217 0.78022783 0.62442146 1 0 0.094471 0 0.985925 0 0 0.098853 0 1.05773 0 0 0.102433 0 1.055729 0 0 0.100258 0.096117 0 1.059777 0
57
+ H H9 1 0.95630072 0.21977370 0.37557967 1 0 0.094436 0 0.985916 0 0 0.098814 0 1.057729 0 0 0.102395 0 1.055725 0 0 0.100237 0.096077 0 1.059777 0
58
+ H H10 1 0.14463119 0.79016307 0.66400148 1 0 0.091055 0 0.979013 0 0 0.100792 0 1.041277 0 0 0.102951 0 1.041298 0 0 0.097796 0.099394 0 1.040941 0
59
+ H H11 1 0.64463823 0.20983598 0.33600145 1 0 0.091087 0 0.978979 0 0 0.100771 0 1.041317 0 0 0.102962 0 1.041304 0 0 0.097801 0.099373 0 1.040979 0
60
+ H H12 1 0.99293677 0.98355790 0.66993174 1 0 0.080522 0 0.953954 0 0 0.093365 0 1.011961 0 0 0.095916 0 1.0114 0 0 0.096156 0.091538 0 1.012455 0
61
+ H H13 1 0.49294421 0.01643958 0.33007259 1 0 0.080501 0 0.954038 0 0 0.093312 0 1.012083 0 0 0.095859 0 1.011525 0 0 0.096162 0.091487 0 1.012573 0
62
+ H H14 1 0.15585551 0.16695551 0.63895987 1 0 0.10603 0 0.952996 0 0 0.114721 0 1.017399 0 0 0.11833 0 1.014906 0 0 0.108215 0.112104 0 1.019346 0
63
+ H H15 1 0.65586760 0.83304363 0.36104386 1 0 0.106038 0 0.952989 0 0 0.114743 0 1.017363 0 0 0.118344 0 1.014888 0 0 0.108239 0.112128 0 1.019307 0
64
+ H H16 1 0.48639213 0.62518458 0.75540668 1 0 0.118181 0 0.956741 0 0 0.127025 0 1.019258 0 0 0.130772 0 1.018552 0 0 0.107046 0.124501 0 1.019444 0
65
+ H H17 1 0.98638692 0.37481703 0.24459451 1 0 0.118076 0 0.95663 0 0 0.126865 0 1.01925 0 0 0.130611 0 1.018545 0 0 0.10697 0.12434 0 1.019436 0
66
+ H H18 1 0.25156147 0.45243203 0.86440484 1 0 0.098291 0 0.948861 0 0 0.109095 0 1.010605 0 0 0.111526 0 1.00916 0 0 0.108202 0.107418 0 1.01136 0
67
+ H H19 1 0.75155423 0.54756655 0.13558820 1 0 0.098331 0 0.948981 0 0 0.109142 0 1.010696 0 0 0.111577 0 1.009231 0 0 0.108211 0.107467 0 1.011448 0
68
+ H H20 1 0.52443656 0.73174173 0.90158639 1 0 0.086858 0 0.95895 0 0 0.099437 0 1.018954 0 0 0.101633 0 1.018763 0 0 0.099233 0.097873 0 1.019157 0
69
+ H H21 1 0.02442780 0.26825403 0.09841248 1 0 0.086901 0 0.958973 0 0 0.0995 0 1.018943 0 0 0.101699 0 1.018747 0 0 0.099231 0.097936 0 1.019145 0
70
+ H H22 1 0.58614455 0.82715144 0.07422585 1 0 0.087147 0 0.978019 0 0 0.097279 0 1.039621 0 0 0.099033 0 1.041457 0 0 0.096358 0.09595 0 1.038509 0
71
+ H H23 1 0.08614401 0.17284802 0.92577309 1 0 0.087172 0 0.977999 0 0 0.097294 0 1.039614 0 0 0.099048 0 1.041452 0 0 0.096357 0.095965 0 1.038502 0
72
+ H H24 1 0.48385061 0.73565126 0.23419688 1 0 0.098407 0 0.960824 0 0 0.108419 0 1.021513 0 0 0.111489 0 1.019339 0 0 0.104147 0.106374 0 1.022761 0
73
+ H H25 1 0.98385217 0.26434823 0.76579966 1 0 0.098458 0 0.960835 0 0 0.108481 0 1.021498 0 0 0.111549 0 1.019329 0 0 0.10416 0.106436 0 1.022747 0
74
+ H H26 1 0.31710846 0.54992357 0.21991736 1 0 0.101238 0 0.950567 0 0 0.110437 0 1.010233 0 0 0.113016 0 1.010023 0 0 0.104884 0.108713 0 1.010216 0
75
+ H H27 1 0.81711246 0.45007216 0.78008202 1 0 0.101245 0 0.950619 0 0 0.110403 0 1.01032 0 0 0.112982 0 1.010109 0 0 0.104869 0.108682 0 1.010302 0
76
+ H H28 1 0.25457698 0.45313348 0.04589028 1 0 0.08613 0 0.980633 0 0 0.09533 0 1.047439 0 0 0.097024 0 1.048925 0 0 0.096274 0.094107 0 1.046485 0
77
+ H H29 1 0.75457719 0.54686370 0.95410742 1 0 0.086205 0 0.980551 0 0 0.095422 0 1.04735 0 0 0.0971 0 1.048852 0 0 0.096299 0.094198 0 1.046397 0
78
+ H H30 1 0.21573211 0.18439569 0.26584733 1 0 0.112863 0 0.96673 0 0 0.121726 0 1.030819 0 0 0.125604 0 1.02958 0 0 0.102945 0.119093 0 1.03144 0
79
+ H H31 1 0.71573293 0.81560087 0.73415497 1 0 0.112927 0 0.96668 0 0 0.121773 0 1.030784 0 0 0.125654 0 1.029533 0 0 0.102961 0.119138 0 1.031411 0
80
+ H H32 1 0.51486039 0.33138418 0.18615060 1 0 0.096837 0 0.939043 0 0 0.107303 0 1.001591 0 0 0.109803 0 0.999638 0 0 0.108352 0.1056 0 1.002711 0
81
+ H H33 1 0.01486227 0.66861877 0.81385052 1 0 0.096884 0 0.939015 0 0 0.10732 0 1.001606 0 0 0.109819 0 0.999653 0 0 0.108381 0.105619 0 1.002724 0
82
+ H H34 1 0.26929101 0.04275575 0.14294971 1 0 0.086823 0 0.956173 0 0 0.099296 0 1.015692 0 0 0.10185 0 1.014828 0 0 0.099712 0.097417 0 1.016425 0
83
+ H H35 1 0.76929064 0.95724454 0.85705343 1 0 0.086829 0 0.956128 0 0 0.099306 0 1.015647 0 0 0.101856 0 1.014786 0 0 0.099714 0.097432 0 1.016374 0
84
+ H H36 1 0.26009743 0.92844522 0.97481034 1 0 0.08686 0 0.974057 0 0 0.096022 0 1.036422 0 0 0.097818 0 1.037739 0 0 0.096547 0.09472 0 1.035617 0
85
+ H H37 1 0.76010101 0.07155604 0.02519433 1 0 0.086906 0 0.974077 0 0 0.096051 0 1.036441 0 0 0.097846 0 1.037758 0 0 0.09654 0.094748 0 1.035636 0
86
+ H H38 1 0.39978518 0.00534685 0.81928144 1 0 0.079889 0 0.996157 0 0 0.087981 0 1.062022 0 0 0.08923 0 1.063945 0 0 0.093709 0.087043 0 1.06079 0
87
+ H H39 1 0.89979101 0.99465212 0.18072272 1 0 0.07986 0 0.996219 0 0 0.087952 0 1.062086 0 0 0.089203 0 1.064004 0 0 0.093707 0.087014 0 1.060852 0
88
+ H H40 1 0.55154455 0.19909895 0.83363943 1 0 0.089865 0 0.957808 0 0 0.099427 0 1.018059 0 0 0.101274 0 1.019229 0 0 0.09853 0.09813 0 1.017276 0
89
+ H H41 1 0.05154563 0.80089801 0.16636257 1 0 0.089845 0 0.957801 0 0 0.099385 0 1.018077 0 0 0.101231 0 1.019247 0 0 0.098507 0.098088 0 1.017293 0
90
+ H H42 1 0.56256555 0.31390111 0.00286599 1 0 0.088153 0 0.975711 0 0 0.096166 0 1.042541 0 0 0.09778 0 1.043915 0 0 0.096844 0.095003 0 1.041617 0
91
+ H H43 1 0.06256321 0.68610022 0.99713523 1 0 0.088176 0 0.975764 0 0 0.096194 0 1.042566 0 0 0.097805 0 1.043958 0 0 0.096837 0.095034 0 1.041633 0
92
+ C C44 1 0.73987864 0.31746629 0.59147988 1 0 0.761343 0 3.868291 0 0 0.721404 0 4.148702 0 0 0.759457 0 4.14108 0 0 0.224314 0.695936 0 4.156736 0
93
+ C C45 1 0.23988522 0.68253432 0.40851700 1 0 0.761394 0 3.868114 0 0 0.721307 0 4.148742 0 0 0.759359 0 4.141125 0 0 0.224297 0.695839 0 4.156776 0
94
+ C C46 1 0.66247106 0.20167976 0.60476539 1 0 -0.263444 0 3.679895 0 0 -0.275436 0 3.929452 0 0 -0.289512 0 3.945169 0 0 -0.104075 -0.265601 0 3.917241 0
95
+ C C47 1 0.16248083 0.79832214 0.39522824 1 0 -0.263448 0 3.679683 0 0 -0.275271 0 3.929277 0 0 -0.289349 0 3.944996 0 0 -0.104041 -0.265437 0 3.917065 0
96
+ C C48 1 0.49078644 0.18745956 0.60815229 1 0 -0.008312 0 3.698398 0 0 -0.033239 0 3.94367 0 0 -0.026206 0 3.958813 0 0 -0.061571 -0.037438 0 3.932248 0
97
+ C C49 1 0.99079727 0.81254265 0.39184502 1 0 -0.008304 0 3.698418 0 0 -0.033334 0 3.943624 0 0 -0.026297 0 3.958772 0 0 -0.061582 -0.03753 0 3.932202 0
98
+ C C50 1 0.39945311 0.07762157 0.61913212 1 0 0.060003 0 3.830584 0 0 0.083184 0 4.057766 0 0 0.080297 0 4.083094 0 0 -0.014715 0.085033 0 4.040447 0
99
+ C C51 1 0.89946325 0.92237956 0.38086581 1 0 0.059827 0 3.830911 0 0 0.083187 0 4.05788 0 0 0.080298 0 4.083213 0 0 -0.014704 0.085033 0 4.040561 0
100
+ C C52 1 0.48243123 0.96717032 0.61428023 1 0 -0.109179 0 3.726514 0 0 -0.127176 0 3.96713 0 0 -0.128815 0 3.988201 0 0 -0.086812 -0.125835 0 3.952561 0
101
+ C C53 1 0.98244129 0.03283198 0.38571862 1 0 -0.109195 0 3.726724 0 0 -0.127234 0 3.967298 0 0 -0.128873 0 3.988366 0 0 -0.086882 -0.125895 0 3.952731 0
102
+ C C54 1 0.39094546 0.86500825 0.63051901 1 0 -0.077453 0 3.774667 0 0 -0.090012 0 4.026334 0 0 -0.09267 0 4.046527 0 0 -0.093514 -0.088038 0 4.012118 0
103
+ C C55 1 0.89095349 0.13499315 0.36948279 1 0 -0.077544 0 3.774637 0 0 -0.090094 0 4.026296 0 0 -0.092754 0 4.0465 0 0 -0.093561 -0.088121 0 4.012079 0
104
+ C C56 1 0.21508154 0.87077463 0.65163593 1 0 -0.059676 0 3.744214 0 0 -0.0726 0 3.986996 0 0 -0.074027 0 4.009674 0 0 -0.088078 -0.071269 0 3.970922 0
105
+ C C57 1 0.71509072 0.12922456 0.34836635 1 0 -0.059565 0 3.74408 0 0 -0.072452 0 3.986849 0 0 -0.073902 0 4.009508 0 0 -0.088032 -0.07112 0 3.970772 0
106
+ C C58 1 0.13042664 0.97925473 0.65460142 1 0 -0.075971 0 3.790326 0 0 -0.087264 0 4.038266 0 0 -0.090584 0 4.061722 0 0 -0.093006 -0.084995 0 4.022176 0
107
+ C C59 1 0.63043517 0.02074498 0.34539915 1 0 -0.075907 0 3.790368 0 0 -0.087182 0 4.038325 0 0 -0.090497 0 4.061783 0 0 -0.092971 -0.084915 0 4.022237 0
108
+ C C60 1 0.22134573 0.08194270 0.63749318 1 0 -0.101503 0 3.695441 0 0 -0.120382 0 3.937408 0 0 -0.122087 0 3.957969 0 0 -0.079487 -0.118929 0 3.923142 0
109
+ C C61 1 0.72135320 0.91805721 0.36250678 1 0 -0.101559 0 3.6955 0 0 -0.120489 0 3.937425 0 0 -0.122198 0 3.957986 0 0 -0.079566 -0.119036 0 3.923161 0
110
+ C C62 1 0.31840464 0.49794394 0.67406327 1 0 0.719696 0 3.895581 0 0 0.678062 0 4.17774 0 0 0.714074 0 4.176369 0 0 0.196706 0.652764 0 4.185663 0
111
+ C C63 1 0.81840182 0.50205783 0.32593451 1 0 0.719792 0 3.895673 0 0 0.678033 0 4.178024 0 0 0.714043 0 4.176659 0 0 0.196703 0.652735 0 4.185944 0
112
+ C C64 1 0.39511528 0.55463603 0.76716609 1 0 -0.242276 0 3.647412 0 0 -0.254257 0 3.896869 0 0 -0.268329 0 3.912296 0 0 -0.099448 -0.244297 0 3.885246 0
113
+ C C65 1 0.89511044 0.44536590 0.23283105 1 0 -0.242 0 3.647282 0 0 -0.253894 0 3.896766 0 0 -0.267966 0 3.912197 0 0 -0.099336 -0.243936 0 3.885138 0
114
+ C C66 1 0.34210932 0.52582370 0.86213855 1 0 -0.002379 0 3.690957 0 0 -0.025139 0 3.932617 0 0 -0.016624 0 3.947171 0 0 -0.056068 -0.03044 0 3.921873 0
115
+ C C67 1 0.84210806 0.47417820 0.13786005 1 0 -0.002689 0 3.691247 0 0 -0.025474 0 3.932912 0 0 -0.016954 0 3.947473 0 0 -0.056165 -0.030774 0 3.922166 0
116
+ C C68 1 0.38663913 0.58426885 0.96156232 1 0 0.048261 0 3.848679 0 0 0.068785 0 4.080004 0 0 0.065295 0 4.10465 0 0 -0.018244 0.071021 0 4.063286 0
117
+ C C69 1 0.88663581 0.41572784 0.03843562 1 0 0.04834 0 3.848459 0 0 0.068886 0 4.079768 0 0 0.065393 0 4.104415 0 0 -0.018228 0.071125 0 4.063047 0
118
+ C C70 1 0.48008270 0.69060487 0.97094006 1 0 -0.105119 0 3.727587 0 0 -0.121861 0 3.967355 0 0 -0.12322 0 3.98854 0 0 -0.084907 -0.120783 0 3.952961 0
119
+ C C71 1 0.98008384 0.30938940 0.02905729 1 0 -0.105207 0 3.727752 0 0 -0.121966 0 3.967492 0 0 -0.123325 0 3.98868 0 0 -0.084965 -0.120888 0 3.953097 0
120
+ C C72 1 0.51405545 0.74489806 0.06816577 1 0 -0.077415 0 3.775631 0 0 -0.08821 0 4.021919 0 0 -0.091443 0 4.044528 0 0 -0.09052 -0.085977 0 4.006576 0
121
+ C C73 1 0.01405542 0.25510113 0.93183228 1 0 -0.077448 0 3.775747 0 0 -0.088235 0 4.022031 0 0 -0.091469 0 4.044639 0 0 -0.090516 -0.086001 0 4.006688 0
122
+ C C74 1 0.45554649 0.69446669 0.15791041 1 0 -0.040775 0 3.715516 0 0 -0.057877 0 3.964499 0 0 -0.057731 0 3.983057 0 0 -0.07895 -0.057683 0 3.951331 0
123
+ C C75 1 0.95555889 0.30553448 0.84208607 1 0 -0.040798 0 3.715633 0 0 -0.057914 0 3.964606 0 0 -0.057769 0 3.98316 0 0 -0.078918 -0.057721 0 3.95144 0
124
+ C C76 1 0.36225924 0.58932411 0.15001819 1 0 -0.065346 0 3.745516 0 0 -0.078121 0 3.996662 0 0 -0.081101 0 4.018299 0 0 -0.08758 -0.076006 0 3.981522 0
125
+ C C77 1 0.86226332 0.41067515 0.84997969 1 0 -0.065318 0 3.745628 0 0 -0.078038 0 3.996739 0 0 -0.081015 0 4.018369 0 0 -0.087595 -0.075926 0 3.981603 0
126
+ C C78 1 0.32796782 0.53491872 0.05274082 1 0 -0.111152 0 3.729665 0 0 -0.12895 0 3.973009 0 0 -0.131311 0 3.996017 0 0 -0.085878 -0.127195 0 3.957377 0
127
+ C C79 1 0.82797136 0.46507698 0.94725781 1 0 -0.111235 0 3.729621 0 0 -0.129061 0 3.972957 0 0 -0.131408 0 3.995974 0 0 -0.085867 -0.127306 0 3.957326 0
128
+ C C80 1 0.33301340 0.32905780 0.35896034 1 0 0.766864 0 3.867352 0 0 0.726719 0 4.149739 0 0 0.764896 0 4.141479 0 0 0.22937 0.701122 0 4.158536 0
129
+ C C81 1 0.83301296 0.67094067 0.64103982 1 0 0.766925 0 3.867303 0 0 0.726783 0 4.149675 0 0 0.764967 0 4.141405 0 0 0.22942 0.701185 0 4.158476 0
130
+ C C82 1 0.31821595 0.24961264 0.26514064 1 0 -0.274743 0 3.668155 0 0 -0.286886 0 3.919225 0 0 -0.300742 0 3.932675 0 0 -0.10654 -0.277145 0 3.908416 0
131
+ C C83 1 0.81821767 0.75038591 0.73486105 1 0 -0.274851 0 3.668264 0 0 -0.286979 0 3.919339 0 0 -0.300834 0 3.932781 0 0 -0.10658 -0.277243 0 3.908538 0
132
+ C C84 1 0.42038042 0.26008521 0.18164269 1 0 -0.005979 0 3.710429 0 0 -0.029457 0 3.956584 0 0 -0.020813 0 3.970825 0 0 -0.058924 -0.034834 0 3.94601 0
133
+ C C85 1 0.92037988 0.73991446 0.81835840 1 0 -0.006039 0 3.710569 0 0 -0.029508 0 3.956733 0 0 -0.020862 0 3.970972 0 0 -0.058967 -0.034883 0 3.946157 0
134
+ C C86 1 0.41466951 0.18798597 0.08474654 1 0 0.054156 0 3.831709 0 0 0.075253 0 4.062187 0 0 0.071616 0 4.087696 0 0 -0.015706 0.077586 0 4.044847 0
135
+ C C87 1 0.91466983 0.81201280 0.91525454 1 0 0.054254 0 3.831628 0 0 0.07534 0 4.062122 0 0 0.071704 0 4.08763 0 0 -0.015691 0.077672 0 4.044785 0
136
+ C C88 1 0.33032657 0.07811222 0.07543325 1 0 -0.101514 0 3.717139 0 0 -0.119729 0 3.956762 0 0 -0.121406 0 3.978172 0 0 -0.083479 -0.118371 0 3.942196 0
137
+ C C89 1 0.83032629 0.92188812 0.92456845 1 0 -0.101498 0 3.717105 0 0 -0.119711 0 3.95672 0 0 -0.121388 0 3.97813 0 0 -0.08346 -0.118357 0 3.942153 0
138
+ C C90 1 0.32597729 0.01312263 0.98072770 1 0 -0.070554 0 3.777817 0 0 -0.08061 0 4.023154 0 0 -0.082996 0 4.044476 0 0 -0.089389 -0.078992 0 4.008609 0
139
+ C C91 1 0.82597340 0.98687682 0.01927400 1 0 -0.070614 0 3.778044 0 0 -0.080648 0 4.023358 0 0 -0.083033 0 4.044679 0 0 -0.089374 -0.079031 0 4.008815 0
140
+ C C92 1 0.40497835 0.05632177 0.89337488 1 0 -0.063285 0 3.750847 0 0 -0.077093 0 3.995845 0 0 -0.077866 0 4.016638 0 0 -0.085466 -0.076394 0 3.981623 0
141
+ C C93 1 0.90497971 0.94367709 0.10662773 1 0 -0.063348 0 3.751067 0 0 -0.077168 0 3.996057 0 0 -0.077941 0 4.016851 0 0 -0.085557 -0.076468 0 3.981831 0
142
+ C C94 1 0.48992091 0.16478786 0.90138118 1 0 -0.066568 0 3.76207 0 0 -0.076415 0 4.005405 0 0 -0.07915 0 4.026804 0 0 -0.089431 -0.074587 0 3.990839 0
143
+ C C95 1 0.98992160 0.83521025 0.09862004 1 0 -0.066449 0 3.762099 0 0 -0.076259 0 4.005392 0 0 -0.078993 0 4.026793 0 0 -0.089345 -0.074431 0 3.990824 0
144
+ C C96 1 0.49576247 0.22950254 0.99644935 1 0 -0.104637 0 3.718135 0 0 -0.122468 0 3.960096 0 0 -0.124207 0 3.98207 0 0 -0.083595 -0.121125 0 3.945181 0
145
+ C C97 1 0.99576621 0.77049734 0.00355187 1 0 -0.10472 0 3.718239 0 0 -0.122554 0 3.960191 0 0 -0.124297 0 3.982166 0 0 -0.083575 -0.121209 0 3.94528 0
146
+ O O98 1 0.64282000 0.40794116 0.58612776 1 0 -0.796814 0 2.086964 0 0 -0.741735 0 2.345625 0 0 -0.782458 0 2.332959 0 0 -0.438975 -0.722708 0 2.352694 0
147
+ O O99 1 0.14282607 0.59205852 0.41387206 1 0 -0.7968 0 2.086894 0 0 -0.741668 0 2.345595 0 0 -0.782393 0 2.332936 0 0 -0.438905 -0.72264 0 2.352663 0
148
+ O O100 1 0.90336459 0.32295169 0.58603570 1 0 -0.741484 0 2.004276 0 0 -0.689641 0 2.263421 0 0 -0.727451 0 2.246488 0 0 -0.417497 -0.672016 0 2.272303 0
149
+ O O101 1 0.40337116 0.67704963 0.41396456 1 0 -0.741558 0 2.004218 0 0 -0.689658 0 2.263388 0 0 -0.727465 0 2.24645 0 0 -0.417591 -0.672035 0 2.272273 0
150
+ O O102 1 0.34616515 0.54286825 0.58451606 1 0 -0.877439 0 2.138589 0 0 -0.816669 0 2.409081 0 0 -0.864968 0 2.395277 0 0 -0.476207 -0.798203 0 2.418457 0
151
+ O O103 1 0.84616503 0.45713625 0.41548176 1 0 -0.877534 0 2.138604 0 0 -0.816668 0 2.409058 0 0 -0.864967 0 2.395259 0 0 -0.476159 -0.798203 0 2.418431 0
152
+ O O104 1 0.21264206 0.41313978 0.67673976 1 0 -0.685007 0 1.972181 0 0 -0.636144 0 2.215124 0 0 -0.670274 0 2.204524 0 0 -0.380387 -0.619257 0 2.221559 0
153
+ O O105 1 0.71264100 0.58686281 0.32326094 1 0 -0.684976 0 1.97235 0 0 -0.636105 0 2.215372 0 0 -0.670237 0 2.204768 0 0 -0.380364 -0.619218 0 2.221808 0
154
+ O O106 1 0.21071683 0.32688409 0.42530188 1 0 -0.773206 0 2.011795 0 0 -0.721502 0 2.274847 0 0 -0.761291 0 2.256454 0 0 -0.430376 -0.703805 0 2.284846 0
155
+ O O107 1 0.71071739 0.67311848 0.57469881 1 0 -0.773236 0 2.011765 0 0 -0.721541 0 2.274847 0 0 -0.761337 0 2.256449 0 0 -0.430432 -0.703844 0 2.284849 0
156
+ O O108 1 0.46289014 0.39665935 0.37077724 1 0 -0.771435 0 2.052618 0 0 -0.72248 0 2.318697 0 0 -0.762086 0 2.302533 0 0 -0.421806 -0.704778 0 2.327334 0
157
+ O O109 1 0.96289182 0.60334044 0.62922392 1 0 -0.771436 0 2.052614 0 0 -0.722489 0 2.318713 0 0 -0.762097 0 2.302546 0 0 -0.421799 -0.704787 0 2.327352 0
qmof_database/relaxed_structures/qmof-4f35422.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH5C9N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.76140970
5
+ _cell_length_b 11.19445864
6
+ _cell_length_c 20.20172649
7
+ _cell_angle_alpha 90.00000491
8
+ _cell_angle_beta 89.99991212
9
+ _cell_angle_gamma 98.72094236
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH5C9N3O4
12
+ _chemical_formula_sum 'Cu4 H20 C36 N12 O16'
13
+ _cell_volume 1064.33122299
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.31413536 0.44234922 0.65949854 1 0.84211 -0.724548 1.864476 -0.506 0.82022 -0.805522 2.260235 -0.621 0.909538 -0.886266 2.190346 -0.71 0.749768 0.767583 -0.740563 2.307171 -0.557
45
+ Cu Cu1 1 0.68586606 0.05765180 0.15949763 1 0.84217 -0.724541 1.864543 -0.506 0.820251 -0.805502 2.260267 -0.621 0.90959 -0.886264 2.190413 -0.71 0.749781 0.767653 -0.740571 2.307207 -0.557
46
+ Cu Cu2 1 0.68586339 0.55765532 0.34050296 1 0.842263 0.724538 1.864298 0.506 0.820434 0.805517 2.25993 0.621 0.909702 0.886263 2.190068 0.71 0.749785 0.767781 0.740537 2.306869 0.557
47
+ Cu Cu3 1 0.31413669 0.94234641 0.84050288 1 0.842192 0.72455 1.864441 0.506 0.820254 0.805503 2.260193 0.621 0.9096 0.886265 2.190284 0.71 0.74978 0.767634 0.740568 2.307142 0.557
48
+ H H4 1 0.34689798 0.41446089 0.91344366 1 0.090865 -0.000697 0.935608 -0.001 0.099237 -0.000553 0.993149 -0.001 0.101263 -0.000363 0.992696 0.0 0.121396 0.097768 -0.000721 0.993647 -0.001
49
+ H H5 1 0.65308785 0.08553646 0.41344326 1 0.090883 -0.000698 0.93557 -0.001 0.099247 -0.000553 0.993113 -0.001 0.101275 -0.000364 0.992658 0.0 0.1214 0.09778 -0.000721 0.99361 -0.001
50
+ H H6 1 0.65310052 0.58552557 0.08655685 1 0.090905 0.000698 0.935506 0.001 0.099253 0.000553 0.993063 0.001 0.10128 0.000364 0.992608 0.0 0.121372 0.097784 0.000721 0.993561 0.001
51
+ H H7 1 0.34689331 0.91447171 0.58655675 1 0.090875 0.000696 0.935529 0.001 0.099198 0.000553 0.993104 0.001 0.101225 0.000364 0.992649 0.0 0.121374 0.097735 0.000721 0.9936 0.001
52
+ H H8 1 0.48939396 0.51690991 0.80410199 1 0.119857 -0.001046 0.969904 -0.002 0.123951 -0.000848 1.033406 -0.002 0.127611 -0.000638 1.030341 -0.001 0.126663 0.121058 -0.000983 1.035933 -0.002
53
+ H H9 1 0.51060748 0.98308911 0.30410067 1 0.119807 -0.001046 0.969931 -0.002 0.123902 -0.000848 1.033444 -0.002 0.127562 -0.000638 1.030377 -0.001 0.126662 0.121008 -0.000983 1.035972 -0.002
54
+ H H10 1 0.51061169 0.48308468 0.19590001 1 0.119796 0.001046 0.969972 0.002 0.123936 0.000848 1.033458 0.002 0.127597 0.000638 1.030395 0.001 0.12665 0.12104 0.000983 1.035987 0.002
55
+ H H11 1 0.48939061 0.01691362 0.69589984 1 0.119812 0.001047 0.969913 0.002 0.123934 0.000848 1.033401 0.002 0.127594 0.000638 1.030335 0.001 0.12666 0.121036 0.000983 1.035932 0.002
56
+ H H12 1 0.56716261 0.31249900 0.55472229 1 0.11535 -0.000404 0.907112 -0.001 0.124729 -0.000273 0.961211 -0.001 0.127797 -0.00021 0.958678 -0.001 0.138028 0.122084 -0.000319 0.963728 -0.001
57
+ H H13 1 0.43285618 0.18750745 0.05472050 1 0.115314 -0.000403 0.907228 -0.001 0.124715 -0.000273 0.961304 -0.001 0.127783 -0.00021 0.958772 -0.001 0.138038 0.122086 -0.000319 0.963798 -0.001
58
+ H H14 1 0.43284729 0.68750734 0.44527921 1 0.115317 0.000404 0.907138 0.001 0.124709 0.000273 0.961229 0.001 0.127778 0.00021 0.958696 0.001 0.13805 0.122075 0.000319 0.963734 0.001
59
+ H H15 1 0.56714645 0.81249618 0.94527952 1 0.115388 0.000403 0.907207 0.001 0.12478 0.000273 0.961276 0.001 0.127848 0.00021 0.958746 0.001 0.138043 0.122149 0.000319 0.963769 0.001
60
+ H H16 1 0.26877182 0.64333034 0.56353002 1 0.104712 -0.000474 0.976665 -0.001 0.103633 -0.000341 1.050783 -0.001 0.10717 -0.000254 1.047911 -0.001 0.124225 0.100821 -0.000397 1.05324 -0.001
61
+ H H17 1 0.73123042 0.85667236 0.06352911 1 0.104689 -0.000474 0.976674 -0.001 0.103613 -0.000341 1.050793 -0.001 0.107151 -0.000254 1.04792 -0.001 0.124222 0.100799 -0.000398 1.053251 -0.001
62
+ H H18 1 0.73123808 0.35667600 0.43647148 1 0.104657 0.000474 0.97672 0.001 0.10357 0.000341 1.050851 0.001 0.107108 0.000254 1.047979 0.001 0.124187 0.100758 0.000398 1.053306 0.001
63
+ H H19 1 0.26876912 0.14332856 0.93647140 1 0.104653 0.000474 0.976707 0.001 0.103584 0.000341 1.050824 0.001 0.107121 0.000254 1.047954 0.001 0.124204 0.100787 0.000397 1.053267 0.001
64
+ H H20 1 0.00578750 0.89993746 0.43808040 1 0.217462 0.000136 0.972349 0.0 0.21496 0.000205 1.032153 0.0 0.222721 0.000148 1.025352 0.0 0.126695 0.209418 0.000251 1.037034 0.0
65
+ H H21 1 0.99419055 0.60005161 0.93807956 1 0.217471 0.000131 0.972408 0.0 0.214954 0.000204 1.032211 0.0 0.222717 0.000148 1.025406 0.0 0.1267 0.209411 0.000251 1.037088 0.0
66
+ H H22 1 0.99418791 0.10004902 0.56192308 1 0.217527 -0.000136 0.972302 0.0 0.215007 -0.000204 1.032111 0.0 0.222768 -0.000148 1.02531 0.0 0.126717 0.209464 -0.000251 1.036999 0.0
67
+ H H23 1 0.00581607 0.39994569 0.06192095 1 0.217537 -0.000131 0.972548 0.0 0.215028 -0.000204 1.032332 0.0 0.22279 -0.000147 1.025529 0.0 0.126716 0.209487 -0.000251 1.037211 0.0
68
+ C C24 1 0.08501461 0.26959366 0.75139814 1 0.048604 0.006648 3.675084 0.007 0.047099 0.001256 3.914391 0.002 0.048457 0.001933 3.931779 0.003 0.118888 0.045409 0.000732 3.904497 0.001
69
+ C C25 1 0.91498555 0.23040553 0.25139964 1 0.048776 0.006644 3.674973 0.007 0.047288 0.001256 3.914198 0.002 0.048641 0.001931 3.931583 0.003 0.118986 0.045603 0.000733 3.904316 0.001
70
+ C C26 1 0.91497588 0.73040547 0.24859989 1 0.048638 -0.006649 3.674812 -0.007 0.047074 -0.001258 3.914215 -0.002 0.048434 -0.001933 3.931604 -0.003 0.118846 0.045371 -0.000733 3.904327 -0.001
71
+ C C27 1 0.08502803 0.76959357 0.74860136 1 0.048731 -0.006688 3.6751 -0.007 0.047139 -0.001254 3.914447 -0.002 0.048499 -0.001938 3.931846 -0.003 0.118885 0.045448 -0.000732 3.904539 -0.001
72
+ C C28 1 0.99511868 0.21768518 0.81225714 1 0.094475 0.000789 3.672231 0.002 0.09615 0.001815 3.914809 0.003 0.096219 0.000316 3.9274 0.001 0.138286 0.095379 0.002938 3.907342 0.004
73
+ C C29 1 0.00487510 0.28231490 0.31225846 1 0.094311 0.000795 3.672293 0.002 0.09611 0.001815 3.914815 0.003 0.09618 0.000318 3.927406 0.001 0.138224 0.095329 0.002938 3.907351 0.004
74
+ C C30 1 0.00487889 0.78231032 0.18773941 1 0.094598 -0.000789 3.672001 -0.002 0.096242 -0.001815 3.914708 -0.003 0.096306 -0.000317 3.927313 -0.001 0.138362 0.095471 -0.002937 3.907247 -0.004
75
+ C C31 1 0.99512509 0.71768783 0.68774155 1 0.094404 -0.00075 3.672211 -0.002 0.096238 -0.001817 3.914753 -0.003 0.096304 -0.000312 3.927351 -0.001 0.138252 0.095465 -0.002938 3.907277 -0.004
76
+ C C32 1 0.26667849 0.37394990 0.86677390 1 0.116095 -0.008341 3.642044 -0.009 0.089858 -0.003795 3.902894 -0.005 0.093212 -0.00364 3.914857 -0.004 0.071445 0.087447 -0.003871 3.895194 -0.005
77
+ C C33 1 0.73331218 0.12604837 0.36677446 1 0.116097 -0.008333 3.641847 -0.009 0.08986 -0.003799 3.902732 -0.005 0.093213 -0.003633 3.914695 -0.004 0.071462 0.087447 -0.003871 3.895031 -0.005
78
+ C C34 1 0.73332165 0.62604108 0.13322513 1 0.116222 0.008341 3.641755 0.009 0.090019 0.003797 3.902641 0.005 0.093376 0.003636 3.914605 0.004 0.071572 0.08761 0.003872 3.89494 0.005
79
+ C C35 1 0.26667817 0.87395618 0.63322654 1 0.116192 0.008377 3.641875 0.009 0.090026 0.003796 3.902711 0.005 0.093381 0.003639 3.914675 0.004 0.071535 0.087604 0.003871 3.895022 0.005
80
+ C C36 1 0.34729496 0.43111637 0.80673595 1 0.111158 0.008489 3.595297 0.009 0.081374 0.00212 3.852176 0.003 0.089456 0.002909 3.864985 0.004 0.066744 0.075552 0.001538 3.845078 0.002
81
+ C C37 1 0.65270208 0.06888100 0.30673555 1 0.111312 0.008486 3.595187 0.008 0.081507 0.002123 3.852094 0.003 0.089593 0.002903 3.8649 0.004 0.066784 0.075695 0.001538 3.844997 0.002
82
+ C C38 1 0.65270439 0.56887822 0.19326506 1 0.11129 -0.008491 3.595282 -0.009 0.081392 -0.002121 3.85223 -0.003 0.089469 -0.002905 3.865042 -0.004 0.066762 0.075571 -0.001538 3.845129 -0.002
83
+ C C39 1 0.34729746 0.93111993 0.69326447 1 0.111248 -0.008525 3.595173 -0.009 0.08139 -0.00212 3.85204 -0.003 0.089473 -0.002908 3.864849 -0.004 0.066737 0.075576 -0.001538 3.844939 -0.002
84
+ C C40 1 0.02381809 0.21194803 0.68458753 1 0.611078 0.00398 3.933905 0.006 0.569431 -0.0006 4.236934 0.001 0.605337 -0.000484 4.231888 0.001 0.205781 0.544772 -0.00071 4.239666 0.001
85
+ C C41 1 0.97618704 0.28805208 0.18458752 1 0.610929 0.003982 3.934055 0.006 0.569231 -0.000602 4.23715 0.001 0.605158 -0.000484 4.232074 0.001 0.205703 0.544567 -0.000711 4.239891 0.001
86
+ C C42 1 0.97616097 0.78806015 0.31540853 1 0.611042 -0.003983 3.933687 -0.006 0.569415 0.000601 4.23674 -0.001 0.605312 0.000485 4.231704 -0.001 0.205827 0.544781 0.00071 4.239431 -0.001
87
+ C C43 1 0.02384314 0.71194068 0.81541052 1 0.610959 -0.003977 3.933698 -0.006 0.569301 0.0006 4.236786 -0.001 0.605199 0.000486 4.231752 -0.001 0.205738 0.544664 0.000711 4.239476 -0.001
88
+ C C44 1 0.79637040 0.09959447 0.82017035 1 0.639324 -0.006192 3.906358 -0.009 0.593795 -0.00202 4.215484 -0.005 0.633547 -0.001962 4.204267 -0.004 0.211604 0.567169 -0.002006 4.221888 -0.005
89
+ C C45 1 0.20362543 0.40040561 0.32017310 1 0.639672 -0.006192 3.905287 -0.009 0.593892 -0.00202 4.214771 -0.005 0.633641 -0.001962 4.203543 -0.004 0.211589 0.567263 -0.002006 4.221185 -0.005
90
+ C C46 1 0.20362153 0.90040285 0.17982570 1 0.639364 0.006192 3.905911 0.009 0.593752 0.00202 4.215186 0.005 0.633506 0.001962 4.203962 0.004 0.211523 0.567128 0.002006 4.221598 0.005
91
+ C C47 1 0.79637476 0.59959712 0.67982939 1 0.639468 0.006189 3.905744 0.009 0.593688 0.002021 4.215255 0.005 0.633441 0.001961 4.204037 0.004 0.211566 0.567068 0.002006 4.221644 0.005
92
+ C C48 1 0.53771366 0.39607165 0.52995610 1 0.104603 0.015383 3.611572 0.016 0.077945 0.004577 3.857417 0.006 0.08303 0.005449 3.872315 0.007 0.073521 0.074163 0.003866 3.849014 0.005
93
+ C C49 1 0.46229866 0.10393391 0.02995528 1 0.10488 0.015361 3.611577 0.016 0.0782 0.004577 3.857445 0.006 0.083288 0.005446 3.872338 0.007 0.073588 0.074407 0.003865 3.849037 0.005
94
+ C C50 1 0.46229867 0.60393559 0.47004540 1 0.104855 -0.015381 3.611486 -0.016 0.078189 -0.004577 3.857359 -0.006 0.083274 -0.005448 3.872252 -0.007 0.073549 0.074394 -0.003865 3.848955 -0.005
95
+ C C51 1 0.53770330 0.89606791 0.97004523 1 0.104612 -0.015361 3.611667 -0.016 0.07797 -0.004578 3.85748 -0.006 0.083056 -0.005446 3.872377 -0.007 0.073533 0.074178 -0.003865 3.849066 -0.005
96
+ C C52 1 0.37322695 0.57971705 0.53496462 1 0.08744 0.015427 3.61485 0.016 0.063483 0.004811 3.86032 0.006 0.067421 0.005697 3.876887 0.007 0.063688 0.060521 0.004055 3.850581 0.005
97
+ C C53 1 0.62677469 0.92028928 0.03496375 1 0.087622 0.015408 3.614935 0.016 0.063663 0.004812 3.860368 0.006 0.067603 0.005696 3.87693 0.007 0.0637 0.060704 0.004055 3.850641 0.005
98
+ C C54 1 0.62678216 0.42029290 0.46503639 1 0.087663 -0.015428 3.614895 -0.016 0.06373 -0.004811 3.860329 -0.006 0.067667 -0.005697 3.876892 -0.007 0.063747 0.060765 -0.004055 3.850588 -0.005
99
+ C C55 1 0.37322228 0.07971617 0.96503627 1 0.087555 -0.015412 3.614829 -0.016 0.063596 -0.004812 3.860276 -0.006 0.067532 -0.005696 3.876843 -0.007 0.063726 0.060623 -0.004055 3.850531 -0.005
100
+ C C56 1 0.00226362 0.96298441 0.47822697 1 -0.218895 -0.000551 3.630574 0.0 -0.223556 -5.7e-05 3.851107 0.0 -0.22894 -1.6e-05 3.871231 0.0 -0.142596 -0.219595 -0.000109 3.837292 0.0
101
+ C C57 1 0.99773490 0.53701548 0.97822464 1 -0.218805 -0.000421 3.629923 0.0 -0.223439 -5.7e-05 3.850456 0.0 -0.228823 -1.3e-05 3.870577 0.0 -0.142549 -0.219473 -0.000109 3.836635 0.0
102
+ C C58 1 0.99773377 0.03700476 0.52177354 1 -0.218961 0.000552 3.63054 0.0 -0.22359 5.7e-05 3.851068 0.0 -0.228973 1.7e-05 3.87119 0.0 -0.142561 -0.219627 0.000109 3.837256 0.0
103
+ C C59 1 0.00227239 0.46298363 0.02177835 1 -0.219057 0.000422 3.630093 0.0 -0.223711 5.7e-05 3.850627 0.0 -0.229095 1.4e-05 3.870746 0.0 -0.142586 -0.219753 0.000109 3.836812 0.0
104
+ N N60 1 0.25637211 0.37701627 0.75017297 1 -0.250427 -0.075787 3.347712 -0.093 -0.21631 -0.053173 3.645503 -0.07 -0.24163 -0.04425 3.66367 -0.061 -0.329977 -0.202146 -0.057101 3.636481 -0.072
105
+ N N61 1 0.74363016 0.12298292 0.25017304 1 -0.250622 -0.075786 3.347793 -0.093 -0.2165 -0.053174 3.645576 -0.07 -0.241826 -0.044245 3.663752 -0.061 -0.330051 -0.202352 -0.057099 3.636573 -0.072
106
+ N N62 1 0.74362258 0.62298285 0.24982605 1 -0.250604 0.075789 3.347847 0.093 -0.216399 0.053173 3.645629 0.07 -0.241705 0.044246 3.663787 0.061 -0.329985 -0.202232 0.057104 3.636599 0.072
107
+ N N63 1 0.25638342 0.87701618 0.74982747 1 -0.250637 0.075818 3.347802 0.093 -0.216427 0.053174 3.645556 0.07 -0.241753 0.044251 3.663725 0.061 -0.32998 -0.20227 0.057101 3.636542 0.072
108
+ N N64 1 0.08918464 0.26958033 0.86972565 1 -0.266029 0.007442 3.043369 0.009 -0.242778 0.003524 3.308065 0.004 -0.248607 0.003217 3.319051 0.004 -0.289952 -0.238474 0.003895 3.300828 0.004
109
+ N N65 1 0.91080423 0.23041884 0.36972567 1 -0.265995 0.007435 3.043608 0.009 -0.242751 0.003526 3.308243 0.004 -0.248584 0.003213 3.31923 0.004 -0.289914 -0.238438 0.003895 3.301001 0.004
110
+ N N66 1 0.91081760 0.73041065 0.13027238 1 -0.266212 -0.007441 3.043589 -0.009 -0.242929 -0.003524 3.308288 -0.004 -0.248758 -0.003215 3.319274 -0.004 -0.29002 -0.238628 -0.003895 3.30105 -0.004
111
+ N N67 1 0.08918257 0.76958752 0.63027385 1 -0.26603 -0.007471 3.043565 -0.009 -0.242811 -0.003524 3.308181 -0.004 -0.24864 -0.003219 3.319168 -0.004 -0.289911 -0.2385 -0.003895 3.300943 -0.004
112
+ N N68 1 0.41207811 0.47586076 0.56444625 1 -0.229155 -0.069785 3.3186 -0.085 -0.179207 -0.048233 3.599478 -0.063 -0.201232 -0.041724 3.617325 -0.057 -0.322731 -0.167254 -0.051003 3.590113 -0.064
113
+ N N69 1 0.58793188 0.02414480 0.06444439 1 -0.229425 -0.069766 3.318698 -0.085 -0.179511 -0.048234 3.599638 -0.063 -0.201539 -0.041722 3.617486 -0.057 -0.322835 -0.167573 -0.051003 3.590301 -0.064
114
+ N N70 1 0.58793211 0.52414648 0.43555624 1 -0.229407 0.069782 3.318649 0.085 -0.179498 0.048233 3.59958 0.063 -0.201511 0.041723 3.617413 0.057 -0.322807 -0.167544 0.051006 3.590221 0.064
115
+ N N71 1 0.41206799 0.97585703 0.93555563 1 -0.229231 0.069771 3.318471 0.085 -0.179295 0.048235 3.599336 0.063 -0.201326 0.041723 3.617187 0.057 -0.322748 -0.167352 0.051004 3.589995 0.064
116
+ O O72 1 0.12963070 0.27680681 0.63472692 1 -0.590675 -0.103135 2.010379 -0.134 -0.573726 -0.067715 2.28447 -0.097 -0.617601 -0.052331 2.275909 -0.079 -0.329835 -0.545078 -0.076213 2.290538 -0.105
117
+ O O73 1 0.87037718 0.22319421 0.13472794 1 -0.5906 -0.103123 2.010498 -0.134 -0.573627 -0.067712 2.28459 -0.097 -0.617513 -0.052326 2.276029 -0.079 -0.329819 -0.544987 -0.076204 2.290669 -0.105
118
+ O O74 1 0.87034481 0.72320318 0.36527111 1 -0.590653 0.103137 2.01017 0.134 -0.573736 0.067717 2.284292 0.097 -0.617598 0.052332 2.275735 0.079 -0.329812 -0.545089 0.076221 2.290338 0.105
119
+ O O75 1 0.12964946 0.77680036 0.86527257 1 -0.59062 0.103136 2.010142 0.134 -0.573668 0.067719 2.28427 0.097 -0.617549 0.052332 2.275717 0.079 -0.329758 -0.545032 0.076219 2.290327 0.105
120
+ O O76 1 0.88988993 0.10791472 0.67997885 1 -0.54882 -0.024272 1.928187 -0.03 -0.516164 -0.010959 2.143704 -0.015 -0.544439 -0.00488 2.139497 -0.007 -0.293431 -0.494341 -0.01821 2.144914 -0.024
121
+ O O77 1 0.11011877 0.39208357 0.17997966 1 -0.548798 -0.024276 1.92826 -0.03 -0.516134 -0.010958 2.143809 -0.015 -0.544418 -0.004884 2.139597 -0.007 -0.293404 -0.494303 -0.018211 2.145006 -0.024
122
+ O O78 1 0.11008283 0.89209346 0.32001423 1 -0.548813 0.024271 1.928092 0.03 -0.516171 0.010958 2.143629 0.015 -0.544441 0.004881 2.139423 0.007 -0.293497 -0.494363 0.018209 2.144828 0.024
123
+ O O79 1 0.88992690 0.60790555 0.82001739 1 -0.548787 0.024267 1.928093 0.03 -0.516127 0.010958 2.143621 0.015 -0.544396 0.00488 2.139417 0.007 -0.293472 -0.494314 0.018209 2.144813 0.024
124
+ O O80 1 0.53111015 0.10416073 0.81247947 1 -0.575215 0.089348 2.035039 0.115 -0.550507 0.056707 2.308026 0.08 -0.59359 0.044173 2.303563 0.066 -0.311328 -0.521483 0.063404 2.310431 0.086
125
+ O O81 1 0.46888541 0.39583845 0.31248064 1 -0.575396 0.089351 2.034835 0.115 -0.550574 0.056706 2.307869 0.08 -0.593642 0.044174 2.303402 0.066 -0.311294 -0.521538 0.063407 2.310267 0.086
126
+ O O82 1 0.46888664 0.89583839 0.18751906 1 -0.575249 -0.089361 2.034888 -0.115 -0.550427 -0.056712 2.307791 -0.08 -0.593514 -0.044178 2.303336 -0.066 -0.311258 -0.521403 -0.063408 2.310196 -0.086
127
+ O O83 1 0.53111348 0.60416066 0.68752482 1 -0.575226 -0.08935 2.034958 -0.115 -0.550449 -0.056707 2.308036 -0.08 -0.593526 -0.044173 2.303571 -0.066 -0.311271 -0.521422 -0.063406 2.310427 -0.086
128
+ O O84 1 0.89435152 0.00764941 0.83932711 1 -0.624056 -0.002872 2.065441 -0.001 -0.603734 -0.001416 2.345654 0.001 -0.636872 -0.002187 2.33202 -0.001 -0.316948 -0.580902 -0.000711 2.354639 0.002
129
+ O O85 1 0.10564983 0.49234885 0.33933188 1 -0.6242 -0.002874 2.064937 -0.001 -0.603857 -0.001416 2.345342 0.001 -0.636973 -0.002187 2.331694 -0.001 -0.316975 -0.581008 -0.00071 2.354306 0.002
130
+ O O86 1 0.10564330 0.99234429 0.16066894 1 -0.624091 0.002874 2.065292 0.001 -0.603776 0.001416 2.345621 -0.001 -0.636912 0.002189 2.331989 0.001 -0.316986 -0.580943 0.000712 2.354592 -0.002
131
+ O O87 1 0.89435424 0.50765297 0.66066913 1 -0.624141 0.002875 2.065121 0.001 -0.603759 0.001416 2.345516 -0.001 -0.636891 0.002186 2.331877 0.001 -0.316983 -0.580925 0.00071 2.354487 -0.002
qmof_database/relaxed_structures/qmof-4f5e770.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C22(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.10602530
5
+ _cell_length_b 10.90797908
6
+ _cell_length_c 11.97685614
7
+ _cell_angle_alpha 66.05938252
8
+ _cell_angle_beta 85.10504483
9
+ _cell_angle_gamma 90.27756666
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C22(NO3)2
12
+ _chemical_formula_sum 'Cd2 H32 C44 N4 O12'
13
+ _cell_volume 963.45223852
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 0.52779425 0.09685182 0.82904623 1 0 1.123863 0 1.703515 0 0 0.921195 0 2.154769 0 0 0.982367 0 2.100637 0 0 0.779415 0.877895 0 2.191514 0
49
+ Cd Cd1 1 0.47217307 0.90314253 0.17094298 1 0 1.12383 0 1.703424 0 0 0.921196 0 2.154582 0 0 0.982367 0 2.100458 0 0 0.779416 0.877894 0 2.191316 0
50
+ H H2 1 0.17019706 0.33990485 0.18429835 1 0 0.37884 0 0.909673 0 0 0.351978 0 0.985774 0 0 0.36271 0 0.973261 0 0 0.299192 0.344403 0 0.994469 0
51
+ H H3 1 0.82981011 0.66008875 0.81571957 1 0 0.37898 0 0.909396 0 0 0.352049 0 0.985672 0 0 0.362793 0 0.973121 0 0 0.29917 0.34446 0 0.994398 0
52
+ H H4 1 0.85039888 0.87922669 0.78391825 1 0 0.38209 0 0.924169 0 0 0.352147 0 1.001747 0 0 0.364058 0 0.989069 0 0 0.292442 0.343777 0 1.010512 0
53
+ H H5 1 0.14958844 0.12076781 0.21609138 1 0 0.382064 0 0.924219 0 0 0.351987 0 1.00203 0 0 0.36389 0 0.989372 0 0 0.292369 0.343615 0 1.0108 0
54
+ H H6 1 0.27806172 0.23838353 0.96688389 1 0 0.086034 0 0.942983 0 0 0.094097 0 1.00749 0 0 0.096536 0 1.005137 0 0 0.118279 0.092215 0 1.009322 0
55
+ H H7 1 0.72191350 0.76161990 0.03310647 1 0 0.086102 0 0.943112 0 0 0.094102 0 1.007652 0 0 0.096536 0 1.005314 0 0 0.118293 0.092226 0 1.009474 0
56
+ H H8 1 0.08695280 0.43196203 0.91207511 1 0 0.116592 0 0.950731 0 0 0.123904 0 1.013237 0 0 0.127437 0 1.011869 0 0 0.112598 0.12118 0 1.014732 0
57
+ H H9 1 0.91303519 0.56804948 0.08791062 1 0 0.116609 0 0.950726 0 0 0.123905 0 1.01321 0 0 0.127439 0 1.01184 0 0 0.1126 0.121189 0 1.014707 0
58
+ H H10 1 0.05144129 0.56742956 0.69129644 1 0 0.104563 0 0.932641 0 0 0.11716 0 0.990419 0 0 0.11988 0 0.988672 0 0 0.112965 0.115124 0 0.991775 0
59
+ H H11 1 0.94857722 0.43259814 0.30868639 1 0 0.104626 0 0.93267 0 0 0.117283 0 0.990371 0 0 0.120003 0 0.988623 0 0 0.112961 0.11525 0 0.991729 0
60
+ H H12 1 0.12841781 0.61105189 0.46871326 1 0 0.106776 0 0.94851 0 0 0.116448 0 1.011532 0 0 0.119231 0 1.010993 0 0 0.105363 0.114449 0 1.01202 0
61
+ H H13 1 0.87161304 0.38897486 0.53127000 1 0 0.10676 0 0.948595 0 0 0.116429 0 1.011641 0 0 0.119187 0 1.01117 0 0 0.105338 0.114444 0 1.012092 0
62
+ H H14 1 0.27835797 0.54616430 0.31597432 1 0 0.11844 0 0.934115 0 0 0.129274 0 0.99395 0 0 0.132511 0 0.992248 0 0 0.110721 0.127024 0 0.995062 0
63
+ H H15 1 0.72167510 0.45385644 0.68401354 1 0 0.118429 0 0.934051 0 0 0.129318 0 0.993807 0 0 0.132539 0 0.992125 0 0 0.110755 0.127083 0 0.994904 0
64
+ H H16 1 0.47169754 0.38999891 0.26749136 1 0 0.09579 0 0.977882 0 0 0.106804 0 1.039248 0 0 0.108644 0 1.039351 0 0 0.10504 0.105524 0 1.039101 0
65
+ H H17 1 0.52833525 0.61001581 0.73249959 1 0 0.095769 0 0.977864 0 0 0.106721 0 1.039282 0 0 0.1086 0 1.03934 0 0 0.105027 0.105447 0 1.039115 0
66
+ H H18 1 0.63830945 0.18426799 0.34301732 1 0 0.12888 0 0.950257 0 0 0.136307 0 1.009014 0 0 0.140253 0 1.007474 0 0 0.11133 0.133442 0 1.010265 0
67
+ H H19 1 0.36169643 0.81572756 0.65698242 1 0 0.128887 0 0.9503 0 0 0.136308 0 1.009089 0 0 0.140254 0 1.007551 0 0 0.111289 0.133439 0 1.010335 0
68
+ H H20 1 0.65761803 0.06380284 0.57031753 1 0 0.076177 0 0.94022 0 0 0.083504 0 1.005799 0 0 0.085137 0 1.005167 0 0 0.116346 0.082114 0 1.006821 0
69
+ H H21 1 0.34234877 0.93617850 0.42968824 1 0 0.076139 0 0.940329 0 0 0.083422 0 1.005961 0 0 0.085052 0 1.005333 0 0 0.116335 0.082038 0 1.006976 0
70
+ H H22 1 0.15775180 0.69540637 0.94370082 1 0 0.115804 0 0.913129 0 0 0.129983 0 0.970705 0 0 0.133002 0 0.968313 0 0 0.10351 0.127699 0 0.972644 0
71
+ H H23 1 0.84223554 0.30456401 0.05630942 1 0 0.115669 0 0.913259 0 0 0.129877 0 0.970814 0 0 0.132877 0 0.968444 0 0 0.103391 0.127593 0 0.972754 0
72
+ H H24 1 0.22011707 0.69295284 0.08329244 1 0 0.12272 0 0.932826 0 0 0.133641 0 0.997098 0 0 0.1366 0 0.995405 0 0 0.102823 0.131714 0 0.998134 0
73
+ H H25 1 0.77987759 0.30704166 0.91670672 1 0 0.122592 0 0.932908 0 0 0.13353 0 0.997165 0 0 0.136492 0 0.995469 0 0 0.102801 0.13161 0 0.99819 0
74
+ H H26 1 0.57890196 0.73776891 0.86700005 1 0 0.115245 0 0.962679 0 0 0.126086 0 1.023484 0 0 0.129472 0 1.021569 0 0 0.104717 0.123592 0 1.024989 0
75
+ H H27 1 0.42109652 0.26222663 0.13300433 1 0 0.115301 0 0.962687 0 0 0.126133 0 1.023516 0 0 0.129514 0 1.0216 0 0 0.104735 0.123638 0 1.02502 0
76
+ H H28 1 0.10101243 0.18277874 0.66303557 1 0 0.104593 0 0.962489 0 0 0.116609 0 1.025516 0 0 0.118559 0 1.025816 0 0 0.095138 0.115231 0 1.025382 0
77
+ H H29 1 0.89898728 0.81721286 0.33699108 1 0 0.104547 0 0.962507 0 0 0.116605 0 1.025548 0 0 0.118553 0 1.025855 0 0 0.095147 0.115231 0 1.025416 0
78
+ H H30 1 0.10677335 0.01185789 0.76759523 1 0 0.134566 0 0.94177 0 0 0.146084 0 1.00205 0 0 0.149299 0 0.999883 0 0 0.105379 0.143752 0 1.003659 0
79
+ H H31 1 0.89320678 0.98813667 0.23244071 1 0 0.134552 0 0.941982 0 0 0.146192 0 1.002131 0 0 0.149409 0 0.999964 0 0 0.105479 0.143863 0 1.003738 0
80
+ H H32 1 0.11076350 0.22894600 0.45491500 1 0 0.104406 0 0.969827 0 0 0.113621 0 1.036748 0 0 0.11675 0 1.03569 0 0 0.095816 0.111474 0 1.037423 0
81
+ H H33 1 0.88925587 0.77104266 0.54510985 1 0 0.104398 0 0.969877 0 0 0.113561 0 1.036828 0 0 0.116688 0 1.035773 0 0 0.095792 0.111416 0 1.037501 0
82
+ C C34 1 0.25956757 0.30101509 0.87161663 1 0 0.158143 0 3.679327 0 0 0.12606 0 3.930588 0 0 0.135011 0 3.948127 0 0 0.062828 0.120248 0 3.918767 0
83
+ C C35 1 0.74041286 0.69899338 0.12837320 1 0 0.158088 0 3.67954 0 0 0.12606 0 3.930786 0 0 0.13501 0 3.948323 0 0 0.062866 0.120248 0 3.918967 0
84
+ C C36 1 0.15299530 0.40873753 0.84054295 1 0 -0.102622 0 3.703704 0 0 -0.116842 0 3.957755 0 0 -0.124143 0 3.978551 0 0 -0.075238 -0.112362 0 3.944148 0
85
+ C C37 1 0.84700270 0.59127603 0.15944307 1 0 -0.102581 0 3.703518 0 0 -0.116746 0 3.957531 0 0 -0.124045 0 3.978322 0 0 -0.075233 -0.112274 0 3.943937 0
86
+ C C38 1 0.13362327 0.48354252 0.71821060 1 0 -0.024424 0 3.655441 0 0 -0.049207 0 3.902804 0 0 -0.045535 0 3.919459 0 0 -0.052495 -0.051548 0 3.891554 0
87
+ C C39 1 0.86638891 0.51648215 0.28177375 1 0 -0.02482 0 3.655596 0 0 -0.049673 0 3.90304 0 0 -0.046002 0 3.919693 0 0 -0.05264 -0.052014 0 3.891804 0
88
+ C C40 1 0.22013370 0.45098921 0.62698608 1 0 0.018555 0 3.793557 0 0 0.033536 0 4.027539 0 0 0.030746 0 4.051611 0 0 -0.000789 0.035416 0 4.011506 0
89
+ C C41 1 0.77988093 0.54903546 0.37299562 1 0 0.018885 0 3.793545 0 0 0.033792 0 4.027631 0 0 0.031008 0 4.051699 0 0 -0.000697 0.035668 0 4.01161 0
90
+ C C42 1 0.20617215 0.52450149 0.49863415 1 0 -0.094264 0 3.737288 0 0 -0.118818 0 3.998671 0 0 -0.121697 0 4.021765 0 0 -0.083929 -0.117067 0 3.983496 0
91
+ C C43 1 0.79385596 0.47551924 0.50135320 1 0 -0.094187 0 3.737233 0 0 -0.118738 0 3.998654 0 0 -0.121631 0 4.021747 0 0 -0.083843 -0.116974 0 3.98348 0
92
+ C C44 1 0.29023916 0.48869295 0.41338615 1 0 -0.098238 0 3.718215 0 0 -0.124104 0 3.981315 0 0 -0.126718 0 4.002196 0 0 -0.082877 -0.122408 0 3.967284 0
93
+ C C45 1 0.70979514 0.51132780 0.58660163 1 0 -0.098347 0 3.718207 0 0 -0.124228 0 3.98132 0 0 -0.126829 0 4.002199 0 0 -0.082896 -0.122546 0 3.967289 0
94
+ C C46 1 0.39405074 0.37582526 0.45007643 1 0 0.017853 0 3.801307 0 0 0.03302 0 4.037345 0 0 0.030646 0 4.06129 0 0 -0.003563 0.034777 0 4.021089 0
95
+ C C47 1 0.60597211 0.62418941 0.54991182 1 0 0.018035 0 3.801348 0 0 0.033197 0 4.037399 0 0 0.030828 0 4.061346 0 0 -0.003527 0.034949 0 4.021152 0
96
+ C C48 1 0.48030132 0.33339734 0.36543176 1 0 -0.039655 0 3.677721 0 0 -0.065434 0 3.92534 0 0 -0.063187 0 3.944222 0 0 -0.062866 -0.066832 0 3.912204 0
97
+ C C49 1 0.51971755 0.66661131 0.63456148 1 0 -0.039596 0 3.677703 0 0 -0.065322 0 3.925359 0 0 -0.063103 0 3.944223 0 0 -0.062865 -0.066715 0 3.912216 0
98
+ C C50 1 0.57421088 0.22082929 0.40674317 1 0 -0.116473 0 3.696772 0 0 -0.126541 0 3.945864 0 0 -0.133843 0 3.966217 0 0 -0.078571 -0.12144 0 3.932522 0
99
+ C C51 1 0.42579138 0.77916825 0.59325689 1 0 -0.116637 0 3.696642 0 0 -0.126703 0 3.945756 0 0 -0.134009 0 3.966121 0 0 -0.078631 -0.121599 0 3.932406 0
100
+ C C52 1 0.58446031 0.15291563 0.53378578 1 0 0.157689 0 3.682834 0 0 0.126334 0 3.936242 0 0 0.135024 0 3.953655 0 0 0.062232 0.120405 0 3.925363 0
101
+ C C53 1 0.41552200 0.84707981 0.46621129 1 0 0.157834 0 3.682563 0 0 0.126507 0 3.936002 0 0 0.135196 0 3.953417 0 0 0.062291 0.120575 0 3.925124 0
102
+ C C54 1 0.41255664 0.30099389 0.57664434 1 0 0.125569 0 3.762758 0 0 0.119378 0 3.999853 0 0 0.123442 0 4.022653 0 0 0.117283 0.116842 0 3.984316 0
103
+ C C55 1 0.58744736 0.69901469 0.42334817 1 0 0.125601 0 3.762843 0 0 0.119364 0 3.999985 0 0 0.123426 0 4.022787 0 0 0.117315 0.11683 0 3.984447 0
104
+ C C56 1 0.32523056 0.34036431 0.66671268 1 0 0.128066 0 3.757763 0 0 0.122226 0 3.994116 0 0 0.127036 0 4.016059 0 0 0.116241 0.118688 0 3.979562 0
105
+ C C57 1 0.67477367 0.65964928 0.33327712 1 0 0.127644 0 3.758304 0 0 0.121873 0 3.994608 0 0 0.12668 0 4.01655 0 0 0.116029 0.118332 0 3.980059 0
106
+ C C58 1 0.34267273 0.84646315 0.92001333 1 0 0.706069 0 3.854612 0 0 0.660371 0 4.145815 0 0 0.694157 0 4.139228 0 0 0.202376 0.637342 0 4.149422 0
107
+ C C59 1 0.65730544 0.15352620 0.07997039 1 0 0.706117 0 3.854464 0 0 0.660333 0 4.145814 0 0 0.694135 0 4.139203 0 0 0.202306 0.637318 0 4.14941 0
108
+ C C60 1 0.26524864 0.70679160 0.98952858 1 0 -0.287733 0 3.691514 0 0 -0.328782 0 3.933736 0 0 -0.334238 0 3.939654 0 0 -0.159729 -0.325038 0 3.929637 0
109
+ C C61 1 0.73473934 0.29319282 0.01047390 1 0 -0.28755 0 3.691858 0 0 -0.328587 0 3.933984 0 0 -0.334042 0 3.939924 0 0 -0.15966 -0.324842 0 3.929874 0
110
+ C C62 1 0.38829806 0.60150679 0.99393089 1 0 0.033897 0 3.742282 0 0 0.046292 0 3.987477 0 0 0.045396 0 4.011493 0 0 -0.025798 0.046981 0 3.971108 0
111
+ C C63 1 0.61170036 0.39848773 0.00607220 1 0 0.033847 0 3.742292 0 0 0.046286 0 3.987491 0 0 0.045392 0 4.0115 0 0 -0.025697 0.046974 0 3.971126 0
112
+ C C64 1 0.54388438 0.63316246 0.92648169 1 0 -0.266089 0 3.797935 0 0 -0.29178 0 4.056761 0 0 -0.296162 0 4.076313 0 0 -0.118246 -0.288606 0 4.043447 0
113
+ C C65 1 0.45611511 0.36682806 0.07352532 1 0 -0.265984 0 3.798111 0 0 -0.291737 0 4.05692 0 0 -0.296106 0 4.076452 0 0 -0.118247 -0.288564 0 4.043603 0
114
+ C C66 1 0.34429391 0.46607122 0.06820687 1 0 0.244772 0 3.859036 0 0 0.229278 0 4.133428 0 0 0.237752 0 4.150614 0 0 0.058875 0.223308 0 4.121581 0
115
+ C C67 1 0.65570812 0.53392032 0.93180211 1 0 0.244991 0 3.858864 0 0 0.229395 0 4.133358 0 0 0.237867 0 4.150555 0 0 0.05885 0.223418 0 4.12152 0
116
+ C C68 1 0.86722953 0.09756311 0.76138700 1 0 0.689248 0 3.842618 0 0 0.64588 0 4.133635 0 0 0.678668 0 4.128138 0 0 0.200927 0.623625 0 4.136445 0
117
+ C C69 1 0.13275567 0.90244039 0.23861023 1 0 0.689177 0 3.842773 0 0 0.64599 0 4.133551 0 0 0.678773 0 4.12806 0 0 0.20089 0.623724 0 4.136376 0
118
+ C C70 1 0.03379149 0.08536252 0.69957277 1 0 -0.302086 0 3.696047 0 0 -0.341408 0 3.933592 0 0 -0.347058 0 3.939563 0 0 -0.167314 -0.337401 0 3.92938 0
119
+ C C71 1 0.96620697 0.91462906 0.30045146 1 0 -0.302082 0 3.695875 0 0 -0.341632 0 3.933519 0 0 -0.34729 0 3.939496 0 0 -0.167549 -0.337626 0 3.929317 0
120
+ C C72 1 0.01384333 0.04084719 0.59716307 1 0 0.01982 0 3.75995 0 0 0.034876 0 4.002743 0 0 0.033797 0 4.026273 0 0 -0.025787 0.035531 0 3.986865 0
121
+ C C73 1 0.98617841 0.95913946 0.40286154 1 0 0.019826 0 3.759434 0 0 0.034828 0 4.002456 0 0 0.033763 0 4.025954 0 0 -0.025783 0.035483 0 3.986585 0
122
+ C C74 1 0.05995028 0.12856704 0.47519563 1 0 -0.232743 0 3.76195 0 0 -0.261394 0 4.022008 0 0 -0.265126 0 4.041406 0 0 -0.114458 -0.258753 0 4.008766 0
123
+ C C75 1 0.94008114 0.87141463 0.52483107 1 0 -0.232572 0 3.761802 0 0 -0.261146 0 4.021749 0 0 -0.264878 0 4.041151 0 0 -0.114311 -0.258507 0 4.008505 0
124
+ C C76 1 0.95171154 0.91061852 0.62140482 1 0 0.257961 0 3.827046 0 0 0.240515 0 4.098663 0 0 0.248867 0 4.115648 0 0 0.061005 0.234599 0 4.087127 0
125
+ C C77 1 0.04831374 0.08936414 0.37862273 1 0 0.258553 0 3.825834 0 0 0.241019 0 4.09763 0 0 0.249374 0 4.114609 0 0 0.061392 0.235097 0 4.086106 0
126
+ N N78 1 0.34332364 0.26871972 0.78747572 1 0 -0.361122 0 3.256686 0 0 -0.288229 0 3.522788 0 0 -0.309036 0 3.540687 0 0 -0.326892 -0.274151 0 3.510561 0
127
+ N N79 1 0.65666412 0.73128677 0.21251439 1 0 -0.360888 0 3.256839 0 0 -0.287997 0 3.522839 0 0 -0.308801 0 3.540738 0 0 -0.326787 -0.273911 0 3.510603 0
128
+ N N80 1 0.50766824 0.19254503 0.61544441 1 0 -0.353018 0 3.267262 0 0 -0.283025 0 3.528663 0 0 -0.302971 0 3.547895 0 0 -0.321995 -0.269543 0 3.515295 0
129
+ N N81 1 0.49231660 0.80745143 0.38455296 1 0 -0.353047 0 3.266941 0 0 -0.283054 0 3.528373 0 0 -0.303 0 3.547608 0 0 -0.321978 -0.269577 0 3.515013 0
130
+ O O82 1 0.33879209 0.90638547 0.80598277 1 0 -0.622455 0 1.912566 0 0 -0.570155 0 2.137357 0 0 -0.594863 0 2.128117 0 0 -0.317651 -0.55258 0 2.142818 0
131
+ O O83 1 0.66121675 0.09357385 0.19400020 1 0 -0.622353 0 1.912442 0 0 -0.570063 0 2.137295 0 0 -0.594782 0 2.128063 0 0 -0.31757 -0.552491 0 2.142751 0
132
+ O O84 1 0.41999192 0.89952946 0.98107004 1 0 -0.691433 0 2.093196 0 0 -0.603105 0 2.363505 0 0 -0.637747 0 2.350432 0 0 -0.345872 -0.578821 0 2.371552 0
133
+ O O85 1 0.57994039 0.10048382 0.01891429 1 0 -0.691495 0 2.092823 0 0 -0.603182 0 2.363246 0 0 -0.637823 0 2.35016 0 0 -0.345882 -0.578909 0 2.371303 0
134
+ O O86 1 0.81729379 0.20905478 0.75397223 1 0 -0.615229 0 1.92744 0 0 -0.561148 0 2.158695 0 0 -0.587285 0 2.151772 0 0 -0.317893 -0.542783 0 2.16262 0
135
+ O O87 1 0.18269754 0.79094674 0.24602953 1 0 -0.615292 0 1.927629 0 0 -0.561244 0 2.158777 0 0 -0.58739 0 2.151857 0 0 -0.317926 -0.542861 0 2.162702 0
136
+ O O88 1 0.77548309 0.98730018 0.81684241 1 0 -0.666078 0 2.009609 0 0 -0.595106 0 2.247148 0 0 -0.624961 0 2.235848 0 0 -0.337081 -0.574165 0 2.254047 0
137
+ O O89 1 0.22448338 0.01270319 0.18313933 1 0 -0.665987 0 2.009619 0 0 -0.594969 0 2.247054 0 0 -0.624818 0 2.235762 0 0 -0.336934 -0.574022 0 2.253954 0
138
+ O O90 1 0.19123111 0.43792885 0.13336938 1 0 -0.536529 0 2.128709 0 0 -0.488946 0 2.355989 0 0 -0.506962 0 2.34679 0 0 -0.367104 -0.475884 0 2.36187 0
139
+ O O91 1 0.80877083 0.56205970 0.86664657 1 0 -0.536724 0 2.128522 0 0 -0.489133 0 2.355916 0 0 -0.507148 0 2.346703 0 0 -0.367074 -0.476075 0 2.361833 0
140
+ O O92 1 0.90045700 0.82192617 0.73964873 1 0 -0.563139 0 2.14846 0 0 -0.50273 0 2.364389 0 0 -0.521601 0 2.353128 0 0 -0.366802 -0.489148 0 2.371737 0
141
+ O O93 1 0.09955618 0.17806246 0.26037652 1 0 -0.563401 0 2.147727 0 0 -0.502957 0 2.363892 0 0 -0.521804 0 2.352599 0 0 -0.366994 -0.489386 0 2.371256 0
qmof_database/relaxed_structures/qmof-54b8baf.cif ADDED
@@ -0,0 +1,126 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C24N2(ClO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.98449280
5
+ _cell_length_b 10.76242486
6
+ _cell_length_c 12.22332170
7
+ _cell_angle_alpha 65.01130847
8
+ _cell_angle_beta 89.69719334
9
+ _cell_angle_gamma 83.42406416
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C24N2(ClO)2
12
+ _chemical_formula_sum 'Zn2 H32 C48 N4 Cl4 O4'
13
+ _cell_volume 1063.02628087
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Zn Zn0 1 0.89795710 0.65582741 0.62436058 1 0 0.564056 0.675797 0 2.652994 0
34
+ Zn Zn1 1 0.10204250 0.34417223 0.37563958 1 0 0.56406 0.675824 0 2.652934 0
35
+ H H2 1 0.95128088 0.09503918 0.16671713 1 0 0.094731 0.100973 0 1.033818 0
36
+ H H3 1 0.04872011 0.90495839 0.83328380 1 0 0.094747 0.10096 0 1.033796 0
37
+ H H4 1 0.98248384 0.24508611 0.94960804 1 0 0.093971 0.094355 0 1.049443 0
38
+ H H5 1 0.01751924 0.75491249 0.05039413 1 0 0.093945 0.0943 0 1.049508 0
39
+ H H6 1 0.83235939 0.22705543 0.79072622 1 0 0.091444 0.094823 0 1.034664 0
40
+ H H7 1 0.16764439 0.77294627 0.20927478 1 0 0.091464 0.094834 0 1.034682 0
41
+ H H8 1 0.64615654 0.05488546 0.84730296 1 0 0.09623 0.089785 0 1.022248 0
42
+ H H9 1 0.35384501 0.94511624 0.15269560 1 0 0.096216 0.089766 0 1.022283 0
43
+ H H10 1 0.62257118 0.89789470 0.06169670 1 0 0.100359 0.101016 0 1.041436 0
44
+ H H11 1 0.37743078 0.10210390 0.93830220 1 0 0.100343 0.101002 0 1.041442 0
45
+ H H12 1 0.95588979 0.89733328 0.37527969 1 0 0.122342 0.134687 0 1.000515 0
46
+ H H13 1 0.04410967 0.10266738 0.62471845 1 0 0.122349 0.134733 0 1.000445 0
47
+ H H14 1 0.40574401 0.73015618 0.33797105 1 0 0.106042 0.107916 0 1.014123 0
48
+ H H15 1 0.59425657 0.26984449 0.66202954 1 0 0.106047 0.107914 0 1.01411 0
49
+ H H16 1 0.76767331 0.44680873 0.57539535 1 0 0.094716 0.104049 0 1.053839 0
50
+ H H17 1 0.23232838 0.55319193 0.42460441 1 0 0.094722 0.104067 0 1.053838 0
51
+ H H18 1 0.21326739 0.56566858 0.82843048 1 0 0.094536 0.102048 0 1.044601 0
52
+ H H19 1 0.78673110 0.43433105 0.17156887 1 0 0.094518 0.102013 0 1.044585 0
53
+ H H20 1 0.05968417 0.41452140 0.98701212 1 0 0.099444 0.096168 0 1.019124 0
54
+ H H21 1 0.94031419 0.58547926 0.01298684 1 0 0.09945 0.096183 0 1.01913 0
55
+ H H22 1 0.17902774 0.19962621 0.15589203 1 0 0.093629 0.092788 0 1.027367 0
56
+ H H23 1 0.82097061 0.80037446 0.84410693 1 0 0.093587 0.092718 0 1.027348 0
57
+ H H24 1 0.45622945 0.13376121 0.16298848 1 0 0.097048 0.093117 0 1.008509 0
58
+ H H25 1 0.54376891 0.86623945 0.83701048 1 0 0.097039 0.093103 0 1.008495 0
59
+ H H26 1 0.61090255 0.28438308 0.00717540 1 0 0.098919 0.101126 0 1.033321 0
60
+ H H27 1 0.38909580 0.71561759 0.99282438 1 0 0.098913 0.101107 0 1.033329 0
61
+ H H28 1 0.75476940 0.43141878 0.84206687 1 0 0.118821 0.123864 0 1.037818 0
62
+ H H29 1 0.24522923 0.56857982 0.15793368 1 0 0.118826 0.123863 0 1.037785 0
63
+ H H30 1 0.29809545 0.84609522 0.55865383 1 0 0.096103 0.113278 0 1.038001 0
64
+ H H31 1 0.70190527 0.15390442 0.44134633 1 0 0.096101 0.113259 0 1.038036 0
65
+ H H32 1 0.75914936 0.91314439 0.59193337 1 0 0.089573 0.099383 0 1.071012 0
66
+ H H33 1 0.24084899 0.08685629 0.40806886 1 0 0.089555 0.099325 0 1.070962 0
67
+ C C34 1 0.78556377 0.98524016 0.12872298 1 0 -0.013087 0.029511 0 4.05024 0
68
+ C C35 1 0.21443611 0.01475740 0.87127631 1 0 -0.013102 0.029577 0 4.050083 0
69
+ C C36 1 0.88580482 0.08527849 0.09651477 1 0 -0.083399 -0.105627 0 3.935974 0
70
+ C C37 1 0.11419714 0.91472011 0.90348576 1 0 -0.08341 -0.105657 0 3.93597 0
71
+ C C38 1 0.90162638 0.17062995 0.97537315 1 0 -0.092538 -0.081574 0 4.00474 0
72
+ C C39 1 0.09837545 0.82936969 0.02462700 1 0 -0.092504 -0.081445 0 4.004615 0
73
+ C C40 1 0.81632919 0.15991920 0.88501684 1 0 -0.093888 -0.090167 0 4.009151 0
74
+ C C41 1 0.18367362 0.84008146 0.11498292 1 0 -0.093881 -0.090174 0 4.009065 0
75
+ C C42 1 0.71376030 0.06384358 0.91684508 1 0 -0.093422 -0.084479 0 4.031151 0
76
+ C C43 1 0.28624237 0.93615812 0.08315430 1 0 -0.093446 -0.084501 0 4.031038 0
77
+ C C44 1 0.69877318 0.97610832 0.03769192 1 0 -0.087659 -0.114001 0 3.951309 0
78
+ C C45 1 0.30122851 0.02389234 0.96230621 1 0 -0.087637 -0.114 0 3.951126 0
79
+ C C46 1 0.77885852 0.88711596 0.25349331 1 0 0.087844 0.166802 0 3.937325 0
80
+ C C47 1 0.22114428 0.11288470 0.74650481 1 0 0.08785 0.16675 0 3.937348 0
81
+ C C48 1 0.86361841 0.85042537 0.35787013 1 0 0.006044 -0.074724 0 3.922839 0
82
+ C C49 1 0.13638008 0.14957427 0.64213086 1 0 0.006032 -0.074738 0 3.92276 0
83
+ C C50 1 0.69691469 0.70744867 0.39965510 1 0 0.225203 0.343278 0 3.937957 0
84
+ C C51 1 0.30308491 0.29255096 0.60034424 1 0 0.225196 0.343321 0 3.937935 0
85
+ C C52 1 0.59784529 0.60129133 0.45154607 1 0 -0.007393 -0.002604 0 4.021029 0
86
+ C C53 1 0.40215543 0.39870831 0.54845491 1 0 -0.007354 -0.002573 0 4.020921 0
87
+ C C54 1 0.44701268 0.62878887 0.40839063 1 0 -0.08207 -0.099167 0 3.941021 0
88
+ C C55 1 0.55298706 0.37120974 0.59160991 1 0 -0.082097 -0.0992 0 3.940961 0
89
+ C C56 1 0.65010910 0.47068952 0.54355186 1 0 -0.081581 -0.0902 0 3.941217 0
90
+ C C57 1 0.34989148 0.52931114 0.45644791 1 0 -0.08161 -0.090256 0 3.941209 0
91
+ C C58 1 0.42249471 0.43529568 0.90692627 1 0 -0.016143 0.026076 0 4.056325 0
92
+ C C59 1 0.57750378 0.56470395 0.09307307 1 0 -0.01614 0.026087 0 4.056394 0
93
+ C C60 1 0.26653107 0.47141719 0.90194971 1 0 -0.08713 -0.106704 0 3.939574 0
94
+ C C61 1 0.73346715 0.52858451 0.09804887 1 0 -0.087136 -0.10673 0 3.939555 0
95
+ C C62 1 0.18053535 0.38589179 0.99131526 1 0 -0.092299 -0.078324 0 4.002902 0
96
+ C C63 1 0.81946286 0.61410991 0.00868332 1 0 -0.092311 -0.078342 0 4.002974 0
97
+ C C64 1 0.24727937 0.26438719 0.08538331 1 0 -0.090396 -0.074708 0 3.987187 0
98
+ C C65 1 0.75271787 0.73561347 0.91461566 1 0 -0.090364 -0.07465 0 3.987073 0
99
+ C C66 1 0.40232582 0.22797298 0.08972188 1 0 -0.096703 -0.088526 0 4.03169 0
100
+ C C67 1 0.59767142 0.77202769 0.91027790 1 0 -0.096694 -0.088492 0 4.031609 0
101
+ C C68 1 0.48983198 0.31243676 0.00166288 1 0 -0.087005 -0.113825 0 3.948323 0
102
+ C C69 1 0.51016651 0.68756288 0.99833729 1 0 -0.086966 -0.113767 0 3.9484 0
103
+ C C70 1 0.51633437 0.52513138 0.81977791 1 0 0.090591 0.168414 0 3.945417 0
104
+ C C71 1 0.48366398 0.47486929 0.18022187 1 0 0.090552 0.168425 0 3.945526 0
105
+ C C72 1 0.66652669 0.51635945 0.79943716 1 0 0.004373 -0.084103 0 3.949617 0
106
+ C C73 1 0.33347305 0.48363915 0.20056338 1 0 0.004406 -0.084102 0 3.949658 0
107
+ C C74 1 0.56591847 0.72016712 0.67299897 1 0 0.220684 0.32664 0 3.968987 0
108
+ C C75 1 0.43408086 0.27983459 0.32700205 1 0 0.220675 0.326636 0 3.968934 0
109
+ C C76 1 0.53302300 0.86203818 0.58445167 1 0 -0.013217 -0.010405 0 4.044782 0
110
+ C C77 1 0.46697647 0.13796250 0.41554974 1 0 -0.013194 -0.010377 0 4.044619 0
111
+ C C78 1 0.38654438 0.91321636 0.53279231 1 0 -0.08538 -0.099396 0 3.93864 0
112
+ C C79 1 0.61345482 0.08678638 0.46720751 1 0 -0.085381 -0.099376 0 3.938539 0
113
+ C C80 1 0.64577174 0.95043117 0.55113393 1 0 -0.088295 -0.099369 0 3.950597 0
114
+ C C81 1 0.35422912 0.04956744 0.44886906 1 0 -0.08829 -0.0993 0 3.950561 0
115
+ N N82 1 0.81103303 0.73744991 0.44840928 1 0 -0.343039 -0.310601 0 3.561189 0
116
+ N N83 1 0.18896658 0.26254973 0.55159089 1 0 -0.343046 -0.310653 0 3.561195 0
117
+ N N84 1 0.69555804 0.63931702 0.70721872 1 0 -0.348266 -0.319281 0 3.582129 0
118
+ N N85 1 0.30444156 0.36068262 0.29278145 1 0 -0.34828 -0.319288 0 3.582148 0
119
+ Cl Cl86 1 0.02851765 0.80814899 0.64880199 1 0 -0.30636 -0.490974 0 1.200839 0
120
+ Cl Cl87 1 0.97148209 0.19184961 0.35119856 1 0 -0.306365 -0.490979 0 1.200813 0
121
+ Cl Cl88 1 0.01230039 0.44110013 0.69313176 1 0 -0.30849 -0.48163 0 1.267328 0
122
+ Cl Cl89 1 0.98769907 0.55890053 0.30686720 1 0 -0.308499 -0.481638 0 1.26729 0
123
+ O O90 1 0.67143191 0.79688366 0.28139510 1 0 -0.097375 -0.14847 0 2.548958 0
124
+ O O91 1 0.32856881 0.20311597 0.71860423 1 0 -0.097346 -0.148467 0 2.548969 0
125
+ O O92 1 0.45241055 0.65442705 0.73745561 1 0 -0.091559 -0.13703 0 2.544933 0
126
+ O O93 1 0.54758794 0.34557259 0.26254455 1 0 -0.091545 -0.13706 0 2.545017 0
qmof_database/relaxed_structures/qmof-5be9b7e.cif ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H12C27(NO5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.88031204
5
+ _cell_length_b 10.96353289
6
+ _cell_length_c 11.86654496
7
+ _cell_angle_alpha 90.12037316
8
+ _cell_angle_beta 89.63368555
9
+ _cell_angle_gamma 89.70316358
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H12C27(NO5)2
12
+ _chemical_formula_sum 'Zn2 H12 C27 N2 O10'
13
+ _cell_volume 1285.37479701
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 0.35584004 0.49501574 0.50119615 1 1.292553 0 0.678315 0.839026 0 2.365394 0
35
+ Zn Zn1 1 0.65024235 0.49220186 0.50406767 1 1.295002 0 0.677402 0.839674 0 2.36601 0
36
+ H H2 1 0.54408721 0.86553923 0.66432531 1 0.107645 0 0.108426 0.120059 0 0.996605 0
37
+ H H3 1 0.12638146 0.82974479 0.74826930 1 0.085542 0 0.115177 0.110925 0 0.970895 0
38
+ H H4 1 0.25429365 0.67781337 0.63515225 1 0.114612 0 0.113139 0.133249 0 1.035221 0
39
+ H H5 1 0.13312165 0.35711122 0.40060858 1 0.15162 0 0.140484 0.12022 0 0.955977 0
40
+ H H6 1 0.43786291 0.78398856 0.27738550 1 0.073908 0 0.104631 0.114532 0 1.003828 0
41
+ H H7 1 0.39791897 0.91232682 0.11025144 1 0.086329 0 0.1036 0.099204 0 0.990887 0
42
+ H H8 1 0.39649340 0.14004069 0.12761393 1 0.066816 0 0.10249 0.09962 0 0.993987 0
43
+ H H9 1 0.43748869 0.23758015 0.31109521 1 0.048203 0 0.099727 0.109222 0 1.037237 0
44
+ H H10 1 0.87658402 0.35735007 0.40051796 1 0.124595 0 0.140481 0.11977 0 0.953692 0
45
+ H H11 1 0.74884730 0.67259002 0.64218070 1 0.153497 0 0.113905 0.135858 0 1.041255 0
46
+ H H12 1 0.87353241 0.82609213 0.75286948 1 0.097684 0 0.114049 0.110893 0 0.97586 0
47
+ H H13 1 0.59469519 0.07462547 0.86211610 1 0.608327 0 0.345263 0.382219 0 0.857141 0
48
+ C C14 1 0.49234527 0.72882379 0.48583492 1 1.546049 0 0.222108 0.606587 0 4.170422 0
49
+ C C15 1 0.41618487 0.95503722 0.19182507 1 -0.085446 0 -0.08996 -0.079113 0 4.041238 0
50
+ C C16 1 0.41576029 0.08364095 0.20150431 1 -0.039603 0 -0.093959 -0.08939 0 4.043413 0
51
+ C C17 1 0.43929282 0.13843678 0.30414927 1 -0.009588 0 -0.089018 -0.121473 0 3.956257 0
52
+ C C18 1 0.46478987 0.06705001 0.40179083 1 0.05186 0 -0.000895 0.050561 0 3.951222 0
53
+ C C19 1 0.46383466 0.93646738 0.39191191 1 -0.035452 0 0.004179 0.068143 0 3.957085 0
54
+ C C20 1 0.49269568 0.86547427 0.48948000 1 0.000564 0 -0.010039 -0.062739 0 3.956377 0
55
+ C C21 1 0.52115765 0.92095328 0.59078665 1 -0.006322 0 -0.085327 -0.122942 0 3.970402 0
56
+ C C22 1 0.51896485 0.04970741 0.60184805 1 0.033874 0 -0.019212 -0.07233 0 3.999824 0
57
+ C C23 1 0.49195762 0.12204254 0.50826868 1 0.028184 0 0.011736 -0.045127 0 3.860534 0
58
+ C C24 1 0.85853759 0.67391537 0.64122236 1 -0.050591 0 -0.076299 -0.142403 0 3.923033 0
59
+ C C25 1 0.51062224 0.50459854 0.72085083 1 1.638977 0 0.225596 0.664245 0 4.237995 0
60
+ C C26 1 0.92914032 0.75929346 0.70219249 1 -0.043307 0 -0.067 -0.047911 0 3.975347 0
61
+ C C27 1 0.07228003 0.76137839 0.69948481 1 -0.005903 0 -0.066257 -0.047531 0 3.977382 0
62
+ C C28 1 0.14454286 0.67773296 0.63627301 1 0.03596 0 -0.076041 -0.141407 0 3.925983 0
63
+ C C29 1 0.07513282 0.58903753 0.57239678 1 0.511861 0 0.129153 0.175831 0 3.924483 0
64
+ C C30 1 0.92943644 0.58761887 0.57419874 1 0.412686 0 0.130476 0.176949 0 3.920382 0
65
+ C C31 1 0.93270184 0.42361312 0.45028013 1 0.588642 0 0.080589 0.066619 0 3.882957 0
66
+ C C32 1 0.07551778 0.42373505 0.44997335 1 0.519572 0 0.080391 0.068518 0 3.880424 0
67
+ C C33 1 0.49382382 0.25949968 0.51330013 1 1.578184 0 0.220777 0.609983 0 4.195281 0
68
+ C C34 1 0.51190770 0.48320957 0.28346305 1 1.652456 0 0.217821 0.649699 0 4.264801 0
69
+ C C35 1 0.50577005 0.50435767 0.84243760 1 0.288611 0 -0.010778 -0.129832 0 3.860119 0
70
+ C C36 1 0.50675416 0.50158862 0.94548458 1 -0.366639 0 -0.022078 0.008024 0 4.259022 0
71
+ C C37 1 0.50861848 0.49595015 0.05901499 1 -0.371654 0 -0.02065 0.0184 0 4.261495 0
72
+ C C38 1 0.51145560 0.48947306 0.16193532 1 0.261767 0 -0.021026 -0.152808 0 3.878538 0
73
+ C C39 1 0.43902134 0.88303034 0.28503747 1 -0.020035 0 -0.087437 -0.125539 0 3.96563 0
74
+ C C40 1 0.54318363 0.10788657 0.71262663 1 1.446136 0 0.22629 0.566425 0 4.12471 0
75
+ N N41 1 0.86145995 0.50328638 0.51085788 1 -1.197703 0 -0.283037 -0.188482 0 3.445104 0
76
+ N N42 1 0.14485664 0.50453106 0.50925705 1 -1.232601 0 -0.284948 -0.190837 0 3.452463 0
77
+ O O43 1 0.38116754 0.67650974 0.46314008 1 -1.166814 0 -0.310381 -0.545357 0 2.328588 0
78
+ O O44 1 0.60313057 0.67583110 0.50944047 1 -1.173163 0 -0.308265 -0.550309 0 2.371012 0
79
+ O O45 1 0.39952785 0.52460041 0.66991686 1 -1.156014 0 -0.307085 -0.548537 0 2.299812 0
80
+ O O46 1 0.62633355 0.48652562 0.67654613 1 -1.125867 0 -0.299456 -0.521805 0 2.288366 0
81
+ O O47 1 0.37965144 0.31219863 0.52399657 1 -1.162126 0 -0.314002 -0.542401 0 2.317128 0
82
+ O O48 1 0.60834456 0.30916303 0.49755781 1 -1.157518 0 -0.314207 -0.547683 0 2.309238 0
83
+ O O49 1 0.39815149 0.46186813 0.33054620 1 -1.142175 0 -0.311377 -0.546029 0 2.26592 0
84
+ O O50 1 0.62559717 0.49979544 0.33103621 1 -1.131264 0 -0.312524 -0.537951 0 2.250865 0
85
+ O O51 1 0.52924626 0.21636470 0.73396848 1 -1.117166 0 -0.276956 -0.463224 0 2.134185 0
86
+ O O52 1 0.58313148 0.02609254 0.79347835 1 -1.104764 0 -0.347991 -0.501301 0 2.2091 0
qmof_database/relaxed_structures/qmof-5c4a211.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH6C9ClO2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.73621248
5
+ _cell_length_b 8.34376999
6
+ _cell_length_c 18.19231895
7
+ _cell_angle_alpha 89.99985532
8
+ _cell_angle_beta 89.22877346
9
+ _cell_angle_gamma 89.99933615
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH6C9ClO2
12
+ _chemical_formula_sum 'Ag4 H24 C36 Cl4 O8'
13
+ _cell_volume 870.63529674
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.93220968 0.86664457 0.53919689 1 0 0.592455 0 1.473584 0 0 0.486992 0 1.937231 0 0 0.516923 0 1.87893 0 0 0.424292 0.466852 0 1.977146 0
49
+ Ag Ag1 1 0.56778280 0.36663815 0.46080608 1 0 0.592465 0 1.473632 0 0 0.486949 0 1.937286 0 0 0.516878 0 1.878986 0 0 0.424266 0.466801 0 1.977193 0
50
+ Ag Ag2 1 0.06778679 0.13336307 0.46080489 1 0 0.592505 0 1.473575 0 0 0.487039 0 1.937233 0 0 0.516965 0 1.878934 0 0 0.424297 0.466897 0 1.977141 0
51
+ Ag Ag3 1 0.43220851 0.63336949 0.53919350 1 0 0.592465 0 1.473614 0 0 0.486968 0 1.937281 0 0 0.516896 0 1.878984 0 0 0.4243 0.46683 0 1.977184 0
52
+ H H4 1 0.27635198 0.86109797 0.38631173 1 0 0.124524 0 0.979712 0 0 0.129693 0 1.049337 0 0 0.133999 0 1.046685 0 0 0.100311 0.126589 0 1.051498 0
53
+ H H5 1 0.22366390 0.36112412 0.61368497 1 0 0.124493 0 0.979686 0 0 0.129647 0 1.049333 0 0 0.133952 0 1.046681 0 0 0.100286 0.126545 0 1.051493 0
54
+ H H6 1 0.72365863 0.13890367 0.61368455 1 0 0.124666 0 0.979643 0 0 0.129726 0 1.049377 0 0 0.134032 0 1.046726 0 0 0.100297 0.126622 0 1.051537 0
55
+ H H7 1 0.77631690 0.63887632 0.38631628 1 0 0.124511 0 0.979558 0 0 0.129647 0 1.049236 0 0 0.133952 0 1.046584 0 0 0.100301 0.126543 0 1.051399 0
56
+ H H8 1 0.47447399 0.14966692 0.29921824 1 0 0.099596 0 0.939855 0 0 0.110406 0 1.00236 0 0 0.112892 0 1.000872 0 0 0.104674 0.108592 0 1.003438 0
57
+ H H9 1 0.02554007 0.64968637 0.70078395 1 0 0.099512 0 0.939955 0 0 0.110354 0 1.002439 0 0 0.112833 0 1.000969 0 0 0.10465 0.108546 0 1.003511 0
58
+ H H10 1 0.52553490 0.85034431 0.70077749 1 0 0.099565 0 0.939994 0 0 0.110414 0 1.002447 0 0 0.11289 0 1.000994 0 0 0.104631 0.108594 0 1.003514 0
59
+ H H11 1 0.97445648 0.35031527 0.29921563 1 0 0.09954 0 0.939758 0 0 0.110386 0 1.002249 0 0 0.112856 0 1.000802 0 0 0.104635 0.10857 0 1.003319 0
60
+ H H12 1 0.93848563 0.87914592 0.32099798 1 0 0.102578 0 0.950221 0 0 0.114882 0 1.008319 0 0 0.117226 0 1.007684 0 0 0.105303 0.113166 0 1.008831 0
61
+ H H13 1 0.56153275 0.37916265 0.67900604 1 0 0.102516 0 0.950258 0 0 0.114839 0 1.008329 0 0 0.117183 0 1.007696 0 0 0.105255 0.113112 0 1.008866 0
62
+ H H14 1 0.06152640 0.12086531 0.67900709 1 0 0.102516 0 0.950203 0 0 0.114825 0 1.008294 0 0 0.117168 0 1.00766 0 0 0.105263 0.113097 0 1.008832 0
63
+ H H15 1 0.43845857 0.62084019 0.32099354 1 0 0.102571 0 0.950254 0 0 0.114878 0 1.008333 0 0 0.117222 0 1.007701 0 0 0.105272 0.113149 0 1.008872 0
64
+ H H16 1 0.66567315 0.82726269 0.21916126 1 0 0.103803 0 0.977752 0 0 0.113859 0 1.040362 0 0 0.115705 0 1.042045 0 0 0.098441 0.112531 0 1.039299 0
65
+ H H17 1 0.83434616 0.32727265 0.78084125 1 0 0.103891 0 0.977789 0 0 0.113967 0 1.040359 0 0 0.115807 0 1.042056 0 0 0.098477 0.11264 0 1.039293 0
66
+ H H18 1 0.33434058 0.17273296 0.78084490 1 0 0.103875 0 0.977682 0 0 0.113977 0 1.040238 0 0 0.11582 0 1.041932 0 0 0.098483 0.112642 0 1.039185 0
67
+ H H19 1 0.16566259 0.67273379 0.21915833 1 0 0.103892 0 0.977804 0 0 0.114004 0 1.040333 0 0 0.115848 0 1.042013 0 0 0.098466 0.112648 0 1.039304 0
68
+ H H20 1 0.08963657 0.11656452 0.07355808 1 0 0.104597 0 0.96184 0 0 0.109599 0 1.030437 0 0 0.113423 0 1.027894 0 0 0.094445 0.106867 0 1.032324 0
69
+ H H21 1 0.41036240 0.61656332 0.92644310 1 0 0.104555 0 0.961866 0 0 0.109588 0 1.030436 0 0 0.113412 0 1.027893 0 0 0.094445 0.10686 0 1.03232 0
70
+ H H22 1 0.91036537 0.88340716 0.92643710 1 0 0.104622 0 0.961939 0 0 0.109651 0 1.030496 0 0 0.113475 0 1.027952 0 0 0.094419 0.106918 0 1.032384 0
71
+ H H23 1 0.58963584 0.38343473 0.07355758 1 0 0.104571 0 0.96179 0 0 0.10958 0 1.030391 0 0 0.113403 0 1.027848 0 0 0.09441 0.106848 0 1.032279 0
72
+ H H24 1 0.35911767 0.17289779 0.17629281 1 0 0.090071 0 0.979881 0 0 0.09999 0 1.043908 0 0 0.101684 0 1.045078 0 0 0.095731 0.09878 0 1.043145 0
73
+ H H25 1 0.14088382 0.67289495 0.82370878 1 0 0.090033 0 0.979963 0 0 0.09996 0 1.043976 0 0 0.101655 0 1.045144 0 0 0.095717 0.098749 0 1.043214 0
74
+ H H26 1 0.64088261 0.82709666 0.82370018 1 0 0.090094 0 0.979851 0 0 0.099973 0 1.04391 0 0 0.101669 0 1.045077 0 0 0.095722 0.098762 0 1.043152 0
75
+ H H27 1 0.85910736 0.32710310 0.17629465 1 0 0.090119 0 0.979894 0 0 0.100015 0 1.043936 0 0 0.10171 0 1.045104 0 0 0.095749 0.098807 0 1.043176 0
76
+ C C28 1 0.59854941 0.98353539 0.41556441 1 0 0.679047 0 3.916932 0 0 0.629064 0 4.19688 0 0 0.664977 0 4.193426 0 0 0.192948 0.604743 0 4.198306 0
77
+ C C29 1 0.90145858 0.48355171 0.58443660 1 0 0.678616 0 3.917724 0 0 0.628673 0 4.197579 0 0 0.664585 0 4.194133 0 0 0.192848 0.604348 0 4.198997 0
78
+ C C30 1 0.40146459 0.01646865 0.58443461 1 0 0.679039 0 3.916727 0 0 0.629134 0 4.196582 0 0 0.665049 0 4.193118 0 0 0.192997 0.604812 0 4.198011 0
79
+ C C31 1 0.09852913 0.51645592 0.41556628 1 0 0.678686 0 3.917214 0 0 0.628782 0 4.197074 0 0 0.664693 0 4.193631 0 0 0.192891 0.604463 0 4.198489 0
80
+ C C32 1 0.38321083 0.96526269 0.37212716 1 0 -0.283277 0 3.717263 0 0 -0.291247 0 3.985238 0 0 -0.303207 0 3.997683 0 0 -0.120248 -0.283809 0 3.977335 0
81
+ C C33 1 0.11680326 0.46527771 0.62786982 1 0 -0.282927 0 3.717162 0 0 -0.290911 0 3.985093 0 0 -0.302868 0 3.997543 0 0 -0.120182 -0.283466 0 3.977177 0
82
+ C C34 1 0.61680158 0.03474375 0.62786746 1 0 -0.283232 0 3.71711 0 0 -0.291111 0 3.985048 0 0 -0.303069 0 3.997491 0 0 -0.120179 -0.283665 0 3.977135 0
83
+ C C35 1 0.88318986 0.53471794 0.37212812 1 0 -0.28302 0 3.717443 0 0 -0.290955 0 3.98536 0 0 -0.30291 0 3.99781 0 0 -0.120229 -0.283515 0 3.977447 0
84
+ C C36 1 0.34838890 0.05442870 0.31091240 1 0 -0.014721 0 3.705078 0 0 -0.042669 0 3.957316 0 0 -0.034911 0 3.971022 0 0 -0.070709 -0.047874 0 3.94827 0
85
+ C C37 1 0.15162856 0.55444475 0.68908893 1 0 -0.014814 0 3.705261 0 0 -0.042801 0 3.957518 0 0 -0.035045 0 3.971223 0 0 -0.070704 -0.048011 0 3.948475 0
86
+ C C38 1 0.65162865 0.94557533 0.68908497 1 0 -0.014814 0 3.705113 0 0 -0.042745 0 3.95733 0 0 -0.034995 0 3.971038 0 0 -0.070635 -0.047938 0 3.948271 0
87
+ C C39 1 0.84835553 0.44555569 0.31091725 1 0 -0.014839 0 3.705446 0 0 -0.042834 0 3.957705 0 0 -0.035083 0 3.971412 0 0 -0.070665 -0.048034 0 3.948649 0
88
+ C C40 1 0.17124732 0.02866762 0.25572869 1 0 0.063128 0 3.806743 0 0 0.083268 0 4.038443 0 0 0.080972 0 4.061757 0 0 -0.015294 0.08469 0 4.022727 0
89
+ C C41 1 0.32876191 0.52867757 0.74427162 1 0 0.063191 0 3.807193 0 0 0.083309 0 4.038908 0 0 0.081018 0 4.062218 0 0 -0.01522 0.084731 0 4.023194 0
90
+ C C42 1 0.82876676 0.97133762 0.74426814 1 0 0.063225 0 3.806941 0 0 0.083237 0 4.038766 0 0 0.080943 0 4.062077 0 0 -0.015338 0.084658 0 4.023047 0
91
+ C C43 1 0.67122939 0.47132647 0.25572852 1 0 0.063318 0 3.807039 0 0 0.083432 0 4.038739 0 0 0.08114 0 4.062053 0 0 -0.015179 0.084858 0 4.023018 0
92
+ C C44 1 0.97252824 0.93191206 0.26709977 1 0 -0.071179 0 3.68263 0 0 -0.086892 0 3.921458 0 0 -0.087418 0 3.941806 0 0 -0.07901 -0.086476 0 3.907762 0
93
+ C C45 1 0.52748058 0.43192555 0.73290248 1 0 -0.071028 0 3.682822 0 0 -0.086738 0 3.921644 0 0 -0.087265 0 3.941988 0 0 -0.079022 -0.086327 0 3.907945 0
94
+ C C46 1 0.02747167 0.06809438 0.73290311 1 0 -0.071183 0 3.682613 0 0 -0.086858 0 3.921483 0 0 -0.087381 0 3.941825 0 0 -0.079022 -0.086439 0 3.907778 0
95
+ C C47 1 0.47252452 0.56808208 0.26710150 1 0 -0.071139 0 3.682503 0 0 -0.086834 0 3.921347 0 0 -0.087367 0 3.941699 0 0 -0.079031 -0.086419 0 3.907639 0
96
+ C C48 1 0.81877606 0.90206880 0.21027340 1 0 -0.13215 0 3.748732 0 0 -0.153098 0 3.996794 0 0 -0.157222 0 4.018538 0 0 -0.096741 -0.150297 0 3.982176 0
97
+ C C49 1 0.68123507 0.40207637 0.78972727 1 0 -0.13235 0 3.748944 0 0 -0.15334 0 3.996998 0 0 -0.157471 0 4.018757 0 0 -0.096769 -0.150534 0 3.982374 0
98
+ C C50 1 0.18123246 0.09792685 0.78973222 1 0 -0.132212 0 3.74858 0 0 -0.153209 0 3.996606 0 0 -0.157332 0 4.018342 0 0 -0.096698 -0.150408 0 3.982 0
99
+ C C51 1 0.31875456 0.59792647 0.21027066 1 0 -0.13236 0 3.748454 0 0 -0.153361 0 3.996465 0 0 -0.157485 0 4.018219 0 0 -0.096742 -0.150539 0 3.981876 0
100
+ C C52 1 0.86359663 0.96761687 0.14069079 1 0 0.140294 0 3.801382 0 0 0.151532 0 4.066328 0 0 0.155455 0 4.087448 0 0 0.013311 0.148699 0 4.052107 0
101
+ C C53 1 0.63640463 0.46761772 0.85931082 1 0 0.140221 0 3.801408 0 0 0.151503 0 4.066305 0 0 0.155424 0 4.087425 0 0 0.013238 0.148671 0 4.052086 0
102
+ C C54 1 0.13639980 0.03236559 0.85931209 1 0 0.140373 0 3.801323 0 0 0.151646 0 4.066223 0 0 0.155569 0 4.087344 0 0 0.013291 0.148813 0 4.052001 0
103
+ C C55 1 0.36359542 0.53238392 0.14068821 1 0 0.140412 0 3.801574 0 0 0.151675 0 4.066485 0 0 0.155595 0 4.087604 0 0 0.013282 0.148838 0 4.052267 0
104
+ C C56 1 0.05690186 0.06590773 0.12791893 1 0 -0.139986 0 3.782506 0 0 -0.161598 0 4.034408 0 0 -0.164839 0 4.053746 0 0 -0.101171 -0.159441 0 4.021462 0
105
+ C C57 1 0.44309106 0.56590499 0.87208074 1 0 -0.139941 0 3.782518 0 0 -0.161589 0 4.034401 0 0 -0.164831 0 4.053743 0 0 -0.101154 -0.159436 0 4.021454 0
106
+ C C58 1 0.94309302 0.93407473 0.87207845 1 0 -0.140154 0 3.78256 0 0 -0.161793 0 4.034407 0 0 -0.165034 0 4.053745 0 0 -0.101177 -0.159633 0 4.021455 0
107
+ C C59 1 0.55689148 0.43408946 0.12792050 1 0 -0.140123 0 3.782581 0 0 -0.161718 0 4.034416 0 0 -0.164961 0 4.053755 0 0 -0.101181 -0.159559 0 4.02147 0
108
+ C C60 1 0.20721710 0.09678532 0.18567031 1 0 -0.088221 0 3.721041 0 0 -0.107351 0 3.966772 0 0 -0.108705 0 3.987976 0 0 -0.085061 -0.106341 0 3.952418 0
109
+ C C61 1 0.29278401 0.59678846 0.81432927 1 0 -0.088187 0 3.721338 0 0 -0.107321 0 3.967077 0 0 -0.108674 0 3.988276 0 0 -0.085076 -0.106311 0 3.952724 0
110
+ C C62 1 0.79277794 0.90320674 0.81432268 1 0 -0.088222 0 3.721031 0 0 -0.107283 0 3.966813 0 0 -0.108637 0 3.988016 0 0 -0.085023 -0.106274 0 3.952456 0
111
+ C C63 1 0.70720897 0.40321078 0.18567251 1 0 -0.088262 0 3.721233 0 0 -0.107376 0 3.966988 0 0 -0.108732 0 3.988195 0 0 -0.085116 -0.106367 0 3.952633 0
112
+ Cl Cl64 1 0.67492429 0.92595773 0.06962648 1 0 -0.102094 0 1.349391 0 0 -0.084675 0 1.574294 0 0 -0.088811 0 1.569756 0 0 -0.002161 -0.081505 0 1.577399 0
113
+ Cl Cl65 1 0.82508293 0.42596320 0.93037468 1 0 -0.102006 0 1.349377 0 0 -0.084597 0 1.574243 0 0 -0.08873 0 1.569708 0 0 -0.002103 -0.081426 0 1.577347 0
114
+ Cl Cl66 1 0.32507738 0.07400795 0.93037584 1 0 -0.10204 0 1.349406 0 0 -0.084628 0 1.574276 0 0 -0.088762 0 1.569739 0 0 -0.002144 -0.081456 0 1.577381 0
115
+ Cl Cl67 1 0.17491871 0.57403365 0.06962875 1 0 -0.102065 0 1.349546 0 0 -0.084666 0 1.574441 0 0 -0.0888 0 1.569906 0 0 -0.002136 -0.081489 0 1.577542 0
116
+ O O68 1 0.65387824 0.86339886 0.45522926 1 0 -0.626705 0 2.124926 0 0 -0.545541 0 2.403804 0 0 -0.577581 0 2.390318 0 0 -0.323751 -0.523339 0 2.412253 0
117
+ O O69 1 0.84612984 0.36341915 0.54477756 1 0 -0.626647 0 2.125118 0 0 -0.545391 0 2.403817 0 0 -0.577426 0 2.390341 0 0 -0.323671 -0.523191 0 2.412257 0
118
+ O O70 1 0.34613063 0.13660757 0.54476702 1 0 -0.626796 0 2.12484 0 0 -0.545672 0 2.403719 0 0 -0.577715 0 2.390231 0 0 -0.3238 -0.523466 0 2.412166 0
119
+ O O71 1 0.15385602 0.63658968 0.45522807 1 0 -0.626511 0 2.125083 0 0 -0.545363 0 2.40389 0 0 -0.5774 0 2.390413 0 0 -0.323647 -0.523168 0 2.412334 0
120
+ O O72 1 0.72023155 0.11172516 0.40853792 1 0 -0.6418 0 2.161857 0 0 -0.556255 0 2.444508 0 0 -0.590593 0 2.434447 0 0 -0.335302 -0.532464 0 2.45056 0
121
+ O O73 1 0.77976720 0.61174724 0.59146021 1 0 -0.641672 0 2.162237 0 0 -0.556091 0 2.444801 0 0 -0.590431 0 2.434744 0 0 -0.335306 -0.532297 0 2.450852 0
122
+ O O74 1 0.27979127 0.88828367 0.59145835 1 0 -0.641728 0 2.161637 0 0 -0.556296 0 2.444399 0 0 -0.590628 0 2.434332 0 0 -0.335365 -0.53251 0 2.450457 0
123
+ O O75 1 0.22022754 0.38826519 0.40854102 1 0 -0.641749 0 2.161836 0 0 -0.556254 0 2.444473 0 0 -0.59058 0 2.434388 0 0 -0.335381 -0.532457 0 2.450516 0
qmof_database/relaxed_structures/qmof-5c9f89c.cif ADDED
@@ -0,0 +1,409 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Co5H28C37N5O19
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.09811323
5
+ _cell_length_b 18.66000423
6
+ _cell_length_c 21.75971262
7
+ _cell_angle_alpha 93.29348104
8
+ _cell_angle_beta 89.98557353
9
+ _cell_angle_gamma 107.30971812
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Co5H28C37N5O19
12
+ _chemical_formula_sum 'Co20 H112 C148 N20 O76'
13
+ _cell_volume 4294.37506699
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Co Co0 1 0.40078976 0.65173519 0.23959217 1 1.279705 2.61965 0.649212 0.978472 2.842432 2.413053 2.602
35
+ Co Co1 1 0.74869480 0.34812081 0.26049157 1 1.281411 2.619125 0.649065 0.978565 2.841586 2.414432 2.602
36
+ Co Co2 1 0.59920572 0.34826157 0.76041069 1 1.279746 2.619673 0.649276 0.978561 2.842494 2.413504 2.602
37
+ Co Co3 1 0.25130276 0.65187649 0.73950672 1 1.281047 2.619125 0.649081 0.978617 2.841545 2.414444 2.602
38
+ Co Co4 1 0.60987563 0.80066890 0.17556540 1 1.295899 2.634382 0.622888 1.040722 2.851464 2.347675 2.619
39
+ Co Co5 1 0.80896166 0.19920095 0.32445771 1 1.297466 2.63433 0.623006 1.04093 2.850318 2.349792 2.619
40
+ Co Co6 1 0.39013270 0.19933913 0.82444350 1 1.295982 2.634335 0.62294 1.040739 2.8514 2.347791 2.619
41
+ Co Co7 1 0.19104260 0.80080254 0.67554132 1 1.29738 2.634364 0.623064 1.041097 2.850375 2.349765 2.619
42
+ Co Co8 1 0.55565665 0.24870235 0.36325616 1 1.260728 2.57994 0.65902 0.952568 2.773534 2.415091 2.544
43
+ Co Co9 1 0.30708876 0.75115481 0.13678339 1 1.262172 2.580271 0.659496 0.953083 2.773849 2.415132 2.545
44
+ Co Co10 1 0.44433506 0.75129949 0.63675015 1 1.260887 2.579912 0.658959 0.95249 2.773544 2.415011 2.544
45
+ Co Co11 1 0.69290710 0.24884811 0.86321379 1 1.262225 2.580222 0.659531 0.952978 2.773813 2.415984 2.545
46
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321
+ N N287 1 0.66207801 0.46317053 0.81579425 1 -1.191733 0.049232 -0.59575 -0.615536 0.026032 3.405488 0.04
322
+ N N288 1 0.21709315 0.95530617 0.56533960 1 -1.213637 0.053178 -0.596147 -0.604433 0.028035 3.421647 0.042
323
+ N N289 1 0.26189292 0.04476564 0.93457955 1 -1.220097 0.053268 -0.596303 -0.605399 0.028087 3.422741 0.042
324
+ N N290 1 0.78291034 0.04470299 0.43467073 1 -1.213 0.053158 -0.596201 -0.604593 0.028028 3.421449 0.042
325
+ N N291 1 0.73811008 0.95524796 0.06541582 1 -1.219782 0.053258 -0.596418 -0.605188 0.028079 3.422705 0.042
326
+ N N292 1 0.40914779 0.60937963 0.33232651 1 -1.159377 0.051627 -0.591179 -0.602308 0.027642 3.445598 0.04
327
+ N N293 1 0.79942301 0.39060716 0.16783398 1 -1.185192 0.051786 -0.591203 -0.601254 0.027687 3.447051 0.04
328
+ N N294 1 0.59085526 0.39061603 0.66768365 1 -1.157981 0.051627 -0.591211 -0.602362 0.027638 3.445875 0.04
329
+ N N295 1 0.20057859 0.60938562 0.83215997 1 -1.1776 0.051755 -0.591309 -0.601508 0.027689 3.447159 0.04
330
+ N N296 1 0.53476731 0.33951464 0.41380036 1 -1.241538 0.046134 -0.341667 -0.274603 0.024333 3.623366 0.037
331
+ N N297 1 0.19561510 0.66041101 0.08613269 1 -1.214791 0.04632 -0.341529 -0.27414 0.024423 3.623621 0.037
332
+ N N298 1 0.46522166 0.66047990 0.58621022 1 -1.241538 0.046128 -0.341622 -0.274699 0.024329 3.623261 0.037
333
+ N N299 1 0.80438593 0.33958062 0.91385431 1 -1.215282 0.04633 -0.341525 -0.274078 0.02443 3.623873 0.038
334
+ O O300 1 0.41436338 0.75013632 0.29316160 1 -1.163923 0.074374 -0.301419 -0.560792 0.03698 2.394692 0.069
335
+ O O301 1 0.66370826 0.24977394 0.20687727 1 -1.154947 0.074301 -0.301658 -0.560906 0.036933 2.396356 0.069
336
+ O O302 1 0.58564707 0.24986334 0.70686116 1 -1.163599 0.074411 -0.301504 -0.56094 0.037002 2.394692 0.069
337
+ O O303 1 0.33628561 0.75023400 0.79311094 1 -1.154729 0.074285 -0.301567 -0.560952 0.036929 2.396718 0.069
338
+ O O304 1 0.59392236 0.83472200 0.26418039 1 -1.170251 0.073019 -0.335295 -0.607223 0.037217 2.357374 0.06
339
+ O O305 1 0.75860219 0.16520438 0.23587346 1 -1.170292 0.073101 -0.335534 -0.607 0.037285 2.355256 0.06
340
+ O O306 1 0.40608935 0.16528378 0.73582932 1 -1.170104 0.073013 -0.335239 -0.607079 0.037215 2.357771 0.06
341
+ O O307 1 0.24139630 0.83480919 0.76411593 1 -1.170628 0.073118 -0.33554 -0.607099 0.037295 2.355327 0.06
342
+ O O308 1 0.66398312 0.10493665 0.34283615 1 -1.153274 0.06281 -0.306984 -0.567024 0.032755 2.429961 0.054
343
+ O O309 1 0.55867268 0.89492889 0.15733988 1 -1.157177 0.062682 -0.307004 -0.566593 0.032638 2.428331 0.054
344
+ O O310 1 0.33600582 0.89507586 0.65716882 1 -1.153588 0.062824 -0.306883 -0.566879 0.03276 2.429666 0.054
345
+ O O311 1 0.44132815 0.10507856 0.84266532 1 -1.157233 0.062686 -0.307057 -0.566619 0.032637 2.428657 0.054
346
+ O O312 1 0.48629424 0.14052674 0.33755064 1 -1.138047 0.066582 -0.309725 -0.539976 0.034137 2.37288 0.053
347
+ O O313 1 0.34535691 0.85933080 0.16240497 1 -1.143967 0.066535 -0.309819 -0.539248 0.034149 2.372154 0.053
348
+ O O314 1 0.51368649 0.85948017 0.66246005 1 -1.13773 0.066571 -0.309666 -0.539896 0.034127 2.373028 0.053
349
+ O O315 1 0.65462976 0.14067717 0.83758922 1 -1.1441 0.066546 -0.309876 -0.539289 0.034157 2.372317 0.053
350
+ O O316 1 0.57683237 0.63987923 0.24403186 1 -1.177055 0.064667 -0.315899 -0.574072 0.033662 2.424613 0.058
351
+ O O317 1 0.93661334 0.35999867 0.25588725 1 -1.174443 0.064737 -0.315601 -0.574412 0.033764 2.426015 0.058
352
+ O O318 1 0.42315907 0.36011305 0.75597401 1 -1.177008 0.064671 -0.315865 -0.573977 0.033664 2.424726 0.058
353
+ O O319 1 0.06338242 0.63999862 0.74410966 1 -1.174276 0.064721 -0.315546 -0.574337 0.033763 2.426422 0.058
354
+ O O320 1 0.72167347 0.73497311 0.20023827 1 -1.185018 0.069367 -0.313952 -0.613099 0.03726 2.404662 0.059
355
+ O O321 1 0.98625428 0.26498119 0.29983882 1 -1.182528 0.069517 -0.313891 -0.613943 0.037371 2.40568 0.059
356
+ O O322 1 0.27833419 0.26502818 0.79977353 1 -1.185102 0.069386 -0.31402 -0.613073 0.03727 2.404816 0.059
357
+ O O323 1 0.01374384 0.73501722 0.70015538 1 -1.182305 0.069549 -0.313973 -0.614205 0.037389 2.40553 0.059
358
+ O O324 1 0.17319283 0.72925980 0.20323219 1 -1.149942 0.079749 -0.308346 -0.546239 0.040241 2.342222 0.066
359
+ O O325 1 0.44345464 0.27040228 0.29682502 1 -1.148578 0.079718 -0.308436 -0.545652 0.040397 2.342375 0.066
360
+ O O326 1 0.82678762 0.27072851 0.79676615 1 -1.149977 0.079768 -0.308444 -0.546227 0.040253 2.342358 0.066
361
+ O O327 1 0.55654467 0.72959673 0.70317841 1 -1.148778 0.079731 -0.30845 -0.545804 0.040404 2.342095 0.066
362
+ O O328 1 0.21272513 0.62797002 0.24071059 1 -1.165157 0.082036 -0.312016 -0.561739 0.043396 2.437617 0.069
363
+ O O329 1 0.58437386 0.37178785 0.25946549 1 -1.166677 0.082488 -0.312901 -0.563006 0.043444 2.438682 0.069
364
+ O O330 1 0.78726810 0.37202224 0.75929344 1 -1.165412 0.082059 -0.311997 -0.5618 0.043409 2.437827 0.069
365
+ O O331 1 0.41562444 0.62820552 0.74053308 1 -1.166832 0.082467 -0.312855 -0.562983 0.043439 2.438772 0.069
366
+ O O332 1 0.63790274 0.12029683 0.50259024 1 -1.147122 0.076525 -0.301729 -0.524203 0.03993 2.391832 0.066
367
+ O O333 1 0.51765419 0.87977676 0.99734750 1 -1.141111 0.076453 -0.301114 -0.523795 0.039891 2.391361 0.066
368
+ O O334 1 0.36209688 0.87972081 0.49743151 1 -1.146965 0.076525 -0.301772 -0.52434 0.039933 2.391478 0.066
369
+ O O335 1 0.48233764 0.12022888 0.00262912 1 -1.141072 0.076478 -0.30118 -0.524045 0.0399 2.391458 0.066
370
+ O O336 1 0.60849365 0.21487006 0.45093649 1 -1.184269 0.045414 -0.310539 -0.579727 0.022719 2.366797 0.038
371
+ O O337 1 0.39350418 0.78521207 0.04900168 1 -1.184755 0.0452 -0.310676 -0.580069 0.022589 2.365625 0.037
372
+ O O338 1 0.39150320 0.78514024 0.54907849 1 -1.184331 0.045418 -0.310424 -0.579719 0.022722 2.366926 0.038
373
+ O O339 1 0.60647363 0.21479078 0.95097940 1 -1.184467 0.045226 -0.310719 -0.580005 0.022602 2.365965 0.037
374
+ O O340 1 0.13808650 0.21889966 0.43939476 1 -1.116764 0.090387 -0.309099 -0.537084 0.045898 2.311815 0.073
375
+ O O341 1 0.91922441 0.78100785 0.06049687 1 -1.124318 0.090616 -0.309465 -0.536826 0.045934 2.31037 0.073
376
+ O O342 1 0.86192742 0.78111234 0.56062306 1 -1.116765 0.09038 -0.309181 -0.537116 0.04589 2.311815 0.073
377
+ O O343 1 0.08078257 0.21899388 0.93948370 1 -1.124144 0.090616 -0.309619 -0.536875 0.045931 2.310544 0.073
378
+ O O344 1 0.00770135 0.13959086 0.50205700 1 -1.174391 0.070319 -0.317571 -0.589002 0.037116 2.446703 0.061
379
+ O O345 1 0.86810730 0.86044171 0.99801430 1 -1.176775 0.070451 -0.317556 -0.587503 0.037126 2.446199 0.061
380
+ O O346 1 0.99230644 0.86042509 0.49796329 1 -1.174588 0.07031 -0.317537 -0.588998 0.037111 2.446431 0.061
381
+ O O347 1 0.13189608 0.13956000 0.00196214 1 -1.177515 0.070465 -0.31754 -0.58739 0.037135 2.446615 0.061
382
+ O O348 1 0.16032653 0.75902281 0.44715570 1 -1.155897 0.07459 -0.307334 -0.555521 0.038483 2.406347 0.064
383
+ O O349 1 0.40125051 0.24103416 0.05278407 1 -1.152139 0.07452 -0.306672 -0.554955 0.038498 2.406593 0.064
384
+ O O350 1 0.83967817 0.24097797 0.55286711 1 -1.15634 0.074596 -0.307176 -0.55526 0.038479 2.406246 0.064
385
+ O O351 1 0.59877588 0.75896134 0.94718518 1 -1.151647 0.074496 -0.306643 -0.554835 0.038486 2.406366 0.064
386
+ O O352 1 0.98861105 0.67235196 0.48158876 1 -1.142258 0.090767 -0.320367 -0.560891 0.045079 2.361317 0.074
387
+ O O353 1 0.31637203 0.32772558 0.01832806 1 -1.1406 0.090879 -0.320781 -0.560387 0.045151 2.360907 0.075
388
+ O O354 1 0.01139561 0.32764373 0.51842829 1 -1.141947 0.090776 -0.320497 -0.560857 0.045085 2.361355 0.074
389
+ O O355 1 0.68364330 0.67226940 0.98165357 1 -1.140171 0.09088 -0.320709 -0.560301 0.045151 2.361196 0.075
390
+ O O356 1 0.91766574 0.39830976 0.40814684 1 -1.195127 0.014031 -0.306991 -0.559963 0.006443 2.233752 0.01
391
+ O O357 1 0.51918930 0.60164713 0.09191271 1 -1.195024 0.013951 -0.307368 -0.560356 0.006412 2.235268 0.01
392
+ O O358 1 0.08233561 0.60169152 0.59186174 1 -1.195305 0.014033 -0.307027 -0.559986 0.006443 2.233479 0.01
393
+ O O359 1 0.48081359 0.39833379 0.90806690 1 -1.195089 0.013958 -0.30734 -0.56023 0.006414 2.235086 0.01
394
+ O O360 1 0.10378032 0.37189584 0.40487156 1 -1.121394 0.085211 -0.311217 -0.53638 0.043317 2.375988 0.065
395
+ O O361 1 0.73174107 0.62810812 0.09522708 1 -1.133648 0.085199 -0.311494 -0.536909 0.043292 2.37658 0.065
396
+ O O362 1 0.89621963 0.62810266 0.59514333 1 -1.121606 0.08521 -0.311264 -0.536455 0.043314 2.375947 0.065
397
+ O O363 1 0.26826096 0.37188009 0.90474965 1 -1.133916 0.085169 -0.311577 -0.536755 0.043276 2.376518 0.065
398
+ O O364 1 0.44293085 0.70842371 0.16168344 1 -1.206504 0.236306 -0.5614 -0.909091 0.12776 2.462919 0.207
399
+ O O365 1 0.73429679 0.29144412 0.33835864 1 -1.203041 0.236544 -0.560791 -0.909352 0.127659 2.462877 0.207
400
+ O O366 1 0.55707764 0.29157923 0.83831879 1 -1.206369 0.236358 -0.561412 -0.909147 0.127786 2.463221 0.207
401
+ O O367 1 0.26569627 0.70855320 0.66164471 1 -1.203095 0.236565 -0.560701 -0.909262 0.127667 2.462691 0.207
402
+ O O368 1 0.63473666 0.78912105 0.08222196 1 -1.2032 0.22145 -0.567847 -0.901779 0.12115 2.452428 0.185
403
+ O O369 1 0.84559551 0.21082035 0.41779964 1 -1.208698 0.221565 -0.567933 -0.900999 0.121091 2.452509 0.185
404
+ O O370 1 0.36527781 0.21087403 0.91778220 1 -1.203872 0.221494 -0.567852 -0.901714 0.12118 2.453198 0.185
405
+ O O371 1 0.15441119 0.78918263 0.58220995 1 -1.209457 0.221582 -0.568018 -0.90105 0.1211 2.453005 0.185
406
+ O O372 1 0.80961343 0.88459770 0.18905374 1 -1.226709 0.045106 -0.560473 -0.72683 0.023176 1.985069 0.036
407
+ O O373 1 0.92503053 0.11534742 0.31081029 1 -1.246789 0.045188 -0.560665 -0.727411 0.023205 1.984539 0.036
408
+ O O374 1 0.19038639 0.11540414 0.81095303 1 -1.22667 0.045099 -0.560469 -0.726966 0.023174 1.984877 0.036
409
+ O O375 1 0.07496713 0.88465549 0.68918505 1 -1.246813 0.045196 -0.56059 -0.727208 0.023208 1.984531 0.036
qmof_database/relaxed_structures/qmof-61450a6.cif ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GaPH4CO4F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.98804704
5
+ _cell_length_b 7.10549919
6
+ _cell_length_c 8.36661100
7
+ _cell_angle_alpha 108.70848918
8
+ _cell_angle_beta 91.43558620
9
+ _cell_angle_gamma 108.73082072
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GaPH4CO4F
12
+ _chemical_formula_sum 'Ga2 P2 H8 C2 O8 F2'
13
+ _cell_volume 263.26638506
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
+ Ga Ga0 1 0.00000139 0.50000111 0.00000034 1 0 1.741085 0 2.255769 0 0 1.578326 0 2.702496 0 0 1.636872 0 2.640678 0 0 0.595983 1.539436 0 2.744136 0
49
+ Ga Ga1 1 0.50000574 0.00000014 0.99999979 1 0 1.727574 0 2.248461 0 0 1.565412 0 2.696776 0 0 1.62357 0 2.635018 0 0 0.587726 1.526951 0 2.738558 0
50
+ P P2 1 0.47843614 0.46521282 0.22728591 1 0 1.573767 0 4.71691 0 0 1.408594 0 5.234092 0 0 1.459796 0 5.193885 0 0 0.394276 1.372947 0 5.261121 0
51
+ P P3 1 0.52156441 0.53478816 0.77271453 1 0 1.573774 0 4.716996 0 0 1.408623 0 5.234173 0 0 1.459818 0 5.193971 0 0 0.394307 1.372974 0 5.261204 0
52
+ H H4 1 0.81423408 0.54547227 0.46430541 1 0 0.138819 0 0.925361 0 0 0.15333 0 0.97865 0 0 0.155356 0 0.978829 0 0 0.114351 0.151848 0 0.978732 0
53
+ H H5 1 0.18575671 0.45453360 0.53570212 1 0 0.138801 0 0.925424 0 0 0.153362 0 0.978686 0 0 0.155391 0 0.978862 0 0 0.114361 0.151877 0 0.978773 0
54
+ H H6 1 0.63385264 0.73041747 0.50266306 1 0 0.143503 0 0.908534 0 0 0.16156 0 0.952182 0 0 0.163894 0 0.952072 0 0 0.11757 0.159824 0 0.952508 0
55
+ H H7 1 0.36612842 0.26958049 0.49733499 1 0 0.143489 0 0.908568 0 0 0.161539 0 0.952227 0 0 0.163872 0 0.95212 0 0 0.117569 0.159803 0 0.952552 0
56
+ H H8 1 0.76754939 0.85341466 0.17370139 1 0 0.448742 0 0.832605 0 0 0.414351 0 0.906357 0 0 0.425904 0 0.889355 0 0 0.313374 0.406289 0 0.918142 0
57
+ H H9 1 0.23245839 0.14658468 0.82629877 1 0 0.448754 0 0.83257 0 0 0.414362 0 0.906339 0 0 0.425914 0 0.889339 0 0 0.313385 0.406297 0 0.918128 0
58
+ H H10 1 0.98364751 0.07452164 0.17742350 1 0 0.446886 0 0.817486 0 0 0.413159 0 0.898961 0 0 0.424111 0 0.884104 0 0 0.319818 0.405539 0 0.908029 0
59
+ H H11 1 0.01635752 0.92547612 0.82257499 1 0 0.446924 0 0.817388 0 0 0.413189 0 0.898888 0 0 0.42414 0 0.884056 0 0 0.319824 0.405568 0 0.907956 0
60
+ C C12 1 0.60265389 0.56049054 0.45227855 1 0 -0.383872 0 3.671689 0 0 -0.40415 0 3.924902 0 0 -0.412412 0 3.933682 0 0 -0.154467 -0.398421 0 3.919171 0
61
+ C C13 1 0.39733467 0.43951055 0.54772288 1 0 -0.38379 0 3.671794 0 0 -0.404107 0 3.925004 0 0 -0.412372 0 3.933791 0 0 -0.154502 -0.398375 0 3.919267 0
62
+ O O14 1 0.71809517 0.58341004 0.14339905 1 0 -0.903152 0 2.083649 0 0 -0.813605 0 2.355403 0 0 -0.840703 0 2.330922 0 0 -0.317548 -0.793989 0 2.370873 0
63
+ O O15 1 0.28190813 0.41659252 0.85660307 1 0 -0.903138 0 2.08367 0 0 -0.813589 0 2.355419 0 0 -0.840689 0 2.330942 0 0 -0.317541 -0.793974 0 2.37089 0
64
+ O O16 1 0.40439926 0.22163372 0.16294616 1 0 -0.913475 0 2.063653 0 0 -0.826203 0 2.348113 0 0 -0.853492 0 2.322753 0 0 -0.32773 -0.806381 0 2.363913 0
65
+ O O17 1 0.59560733 0.77836719 0.83705081 1 0 -0.913481 0 2.063606 0 0 -0.826249 0 2.348105 0 0 -0.853515 0 2.322712 0 0 -0.327754 -0.806426 0 2.363908 0
66
+ O O18 1 0.20579490 0.51681880 0.20680845 1 0 -0.864663 0 1.994467 0 0 -0.789197 0 2.274657 0 0 -0.816638 0 2.25211 0 0 -0.328401 -0.769419 0 2.288759 0
67
+ O O19 1 0.79420492 0.48318059 0.79318917 1 0 -0.864669 0 1.994507 0 0 -0.789208 0 2.274693 0 0 -0.816647 0 2.252145 0 0 -0.328405 -0.76943 0 2.288796 0
68
+ O O20 1 0.78212429 0.00127526 0.18567868 1 0 -0.804972 0 1.866189 0 0 -0.752515 0 2.077574 0 0 -0.77177 0 2.042698 0 0 -0.509471 -0.738525 0 2.099805 0
69
+ O O21 1 0.21788351 0.99872407 0.81432028 1 0 -0.805016 0 1.866035 0 0 -0.752561 0 2.07743 0 0 -0.771819 0 2.042583 0 0 -0.509501 -0.73857 0 2.09966 0
70
+ F F22 1 0.80649794 0.19327460 0.93847053 1 0 -0.615975 0 1.005564 0 0 -0.537219 0 1.206521 0 0 -0.564288 0 1.188513 0 0 -0.213613 -0.52293 0 1.223538 0
71
+ F F23 1 0.19351062 0.80672632 0.06152887 1 0 -0.615915 0 1.005505 0 0 -0.537205 0 1.206498 0 0 -0.564294 0 1.188511 0 0 -0.213611 -0.522916 0 1.223517 0
qmof_database/relaxed_structures/qmof-66d9aa7.cif ADDED
@@ -0,0 +1,237 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C26(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.36325382
5
+ _cell_length_b 22.78972089
6
+ _cell_length_c 22.78975831
7
+ _cell_angle_alpha 63.20195243
8
+ _cell_angle_beta 66.22256802
9
+ _cell_angle_gamma 66.22256957
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C26(NO)4
12
+ _chemical_formula_sum 'Zn4 H64 C104 N16 O16'
13
+ _cell_volume 7498.80944908
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 0.57962144 0.96734043 0.46733906 1 1.297508 0 0.666493 0.82996 0 2.413567 0
35
+ Zn Zn1 1 0.01424088 0.53268147 0.03268017 1 1.296353 0 0.665768 0.829579 0 2.412776 0
36
+ Zn Zn2 1 0.98576062 0.46732224 0.96732207 1 1.295339 0 0.665769 0.829526 0 2.412757 0
37
+ Zn Zn3 1 0.42038079 0.03265913 0.53265872 1 1.296504 0 0.666424 0.830056 0 2.413831 0
38
+ H H4 1 0.29111429 0.12106895 0.37208997 1 0.079054 0 0.10456 0.109172 0 0.996732 0
39
+ H H5 1 0.78426018 0.37878974 0.12788760 1 0.069712 0 0.104865 0.109676 0 0.995848 0
40
+ H H6 1 0.21573904 0.37210968 0.12121647 1 0.069619 0 0.104835 0.109656 0 0.995896 0
41
+ H H7 1 0.70888390 0.12791070 0.37892986 1 0.078989 0 0.104529 0.109138 0 0.996956 0
42
+ H H8 1 0.70888480 0.87893114 0.62790946 1 0.078988 0 0.104548 0.109177 0 0.996918 0
43
+ H H9 1 0.21573894 0.62121391 0.87210931 1 0.069789 0 0.104864 0.109661 0 0.995913 0
44
+ H H10 1 0.78425719 0.62788639 0.87878926 1 0.069984 0 0.10483 0.109679 0 0.995828 0
45
+ H H11 1 0.29111501 0.87208989 0.62106895 1 0.079048 0 0.104567 0.109186 0 0.996781 0
46
+ H H12 1 0.50407646 0.08144566 0.16378493 1 0.068201 0 0.101819 0.111437 0 1.003898 0
47
+ H H13 1 0.74884971 0.41876402 0.33607094 1 0.052364 0 0.1014 0.110034 0 1.005378 0
48
+ H H14 1 0.25115262 0.16393066 0.08123505 1 0.052477 0 0.101408 0.110071 0 1.00532 0
49
+ H H15 1 0.49592554 0.33621801 0.41855241 1 0.068016 0 0.10185 0.111479 0 1.003776 0
50
+ H H16 1 0.49592285 0.91855190 0.83621691 1 0.068403 0 0.101853 0.111473 0 1.003781 0
51
+ H H17 1 0.25115284 0.58123454 0.66392937 1 0.052714 0 0.101411 0.110045 0 1.005355 0
52
+ H H18 1 0.74884690 0.83606994 0.91876401 1 0.052415 0 0.101397 0.110033 0 1.005382 0
53
+ H H19 1 0.50407765 0.66378413 0.58144737 1 0.068145 0 0.101822 0.111432 0 1.00384 0
54
+ H H20 1 0.54214747 0.03878525 0.27222353 1 0.086075 0 0.099168 0.100454 0 1.014148 0
55
+ H H21 1 0.85282563 0.46130257 0.22766560 1 0.066736 0 0.098656 0.099286 0 1.013028 0
56
+ H H22 1 0.14717221 0.27233511 0.03870212 1 0.066836 0 0.098655 0.099254 0 1.012964 0
57
+ H H23 1 0.45784998 0.22777995 0.46121352 1 0.086157 0 0.099157 0.100426 0 1.014039 0
58
+ H H24 1 0.45784913 0.96121332 0.72777742 1 0.086115 0 0.099132 0.100371 0 1.01406 0
59
+ H H25 1 0.14717323 0.53870009 0.77233361 1 0.066743 0 0.098652 0.099232 0 1.012997 0
60
+ H H26 1 0.85282551 0.72766552 0.96129927 1 0.06661 0 0.098661 0.099257 0 1.013036 0
61
+ H H27 1 0.54214871 0.77222323 0.53878725 1 0.086056 0 0.099131 0.100382 0 1.014166 0
62
+ H H28 1 0.25111619 0.16302032 0.26449243 1 0.093782 0 0.104351 0.114401 0 0.998725 0
63
+ H H29 1 0.67846669 0.33697558 0.23545861 1 0.061937 0 0.104238 0.113381 0 0.997842 0
64
+ H H30 1 0.32153198 0.26454038 0.16302856 1 0.061786 0 0.104266 0.113455 0 0.997696 0
65
+ H H31 1 0.74888344 0.23550690 0.33697715 1 0.093724 0 0.104361 0.114446 0 0.99873 0
66
+ H H32 1 0.74888203 0.83697873 0.73550644 1 0.093751 0 0.104371 0.114438 0 0.998781 0
67
+ H H33 1 0.32153217 0.66302706 0.76454016 1 0.061814 0 0.104265 0.113462 0 0.997723 0
68
+ H H34 1 0.67846300 0.73545772 0.83697576 1 0.062169 0 0.104237 0.113355 0 0.997773 0
69
+ H H35 1 0.25111581 0.76449266 0.66302072 1 0.093778 0 0.104351 0.114406 0 0.998721 0
70
+ H H36 1 0.49364153 0.11720804 0.93932492 1 0.053167 0 0.099255 0.096733 0 1.016998 0
71
+ H H37 1 0.55000149 0.38271214 0.56064259 1 0.031032 0 0.099381 0.096933 0 1.017291 0
72
+ H H38 1 0.45001387 0.93934733 0.11729650 1 0.027953 0 0.099347 0.096832 0 1.017365 0
73
+ H H39 1 0.50637117 0.56068092 0.38278095 1 0.052945 0 0.099194 0.096638 0 1.016913 0
74
+ H H40 1 0.50636876 0.88278134 0.06067929 1 0.05312 0 0.099202 0.096652 0 1.016959 0
75
+ H H41 1 0.45001770 0.61729757 0.43934715 1 0.027978 0 0.099364 0.096848 0 1.017379 0
76
+ H H42 1 0.54999950 0.06064362 0.88271081 1 0.031056 0 0.099388 0.09692 0 1.017308 0
77
+ H H43 1 0.49364219 0.43932468 0.61720821 1 0.053162 0 0.099254 0.09673 0 1.016987 0
78
+ H H44 1 0.42185883 0.18831504 0.01122142 1 0.102295 0 0.108332 0.118455 0 0.986838 0
79
+ H H45 1 0.62106763 0.31164949 0.48869944 1 0.089098 0 0.108174 0.11831 0 0.987351 0
80
+ H H46 1 0.37893435 0.01129685 0.18835237 1 0.088919 0 0.108184 0.118373 0 0.987338 0
81
+ H H47 1 0.57814709 0.48877967 0.31167611 1 0.102097 0 0.108296 0.118444 0 0.986695 0
82
+ H H48 1 0.57814425 0.81167633 0.98877809 1 0.102065 0 0.108331 0.118455 0 0.986703 0
83
+ H H49 1 0.37893599 0.68835313 0.51129691 1 0.088887 0 0.108187 0.118342 0 0.987358 0
84
+ H H50 1 0.62106648 0.98869968 0.81164901 1 0.089096 0 0.108184 0.11832 0 0.987357 0
85
+ H H51 1 0.42185865 0.51122185 0.68831435 1 0.102185 0 0.108355 0.118502 0 0.986806 0
86
+ H H52 1 0.67948441 0.82190870 0.49489289 1 0.130676 0 0.132954 0.108227 0 0.963664 0
87
+ H H53 1 0.99635145 0.67810863 0.00512646 1 0.126392 0 0.133492 0.108444 0 0.963443 0
88
+ H H54 1 0.00365135 0.49487396 0.82189304 1 0.126441 0 0.133479 0.10844 0 0.963278 0
89
+ H H55 1 0.32052436 0.00510433 0.67809078 1 0.130656 0 0.132918 0.108202 0 0.963552 0
90
+ H H56 1 0.32052540 0.17809137 0.50510524 1 0.130691 0 0.132909 0.108223 0 0.963571 0
91
+ H H57 1 0.00365008 0.32188949 0.99487966 1 0.126536 0 0.133452 0.108405 0 0.963307 0
92
+ H H58 1 0.99634827 0.50512823 0.17811052 1 0.126702 0 0.133484 0.108421 0 0.963415 0
93
+ H H59 1 0.67948313 0.99489373 0.32190992 1 0.130647 0 0.132947 0.108229 0 0.963682 0
94
+ H H60 1 0.77722315 0.74549675 0.42640122 1 0.125843 0 0.117731 0.123646 0 0.998455 0
95
+ H H61 1 0.94914766 0.75449922 0.07360956 1 0.107626 0 0.118204 0.12383 0 0.999057 0
96
+ H H62 1 0.05084404 0.42638777 0.74550973 1 0.107755 0 0.118181 0.123853 0 0.999167 0
97
+ H H63 1 0.22277799 0.07359620 0.75449996 1 0.125849 0 0.117741 0.123719 0 0.998657 0
98
+ H H64 1 0.22278023 0.25449925 0.57359870 1 0.125744 0 0.117705 0.123656 0 0.998589 0
99
+ H H65 1 0.05084286 0.24550351 0.92639541 1 0.107578 0 0.118162 0.12383 0 0.999172 0
100
+ H H66 1 0.94914441 0.57361396 0.25449769 1 0.10767 0 0.118208 0.123864 0 0.999025 0
101
+ H H67 1 0.77722262 0.92640283 0.24549683 1 0.125827 0 0.11775 0.123674 0 0.998394 0
102
+ C C68 1 0.33731028 0.11313588 0.32590768 1 0.036105 0 -0.085597 -0.077685 0 4.001012 0
103
+ C C69 1 0.77623526 0.38681265 0.17403028 1 0.04533 0 -0.085694 -0.077188 0 3.998969 0
104
+ C C70 1 0.22376249 0.32597261 0.11319170 1 0.045241 0 -0.085616 -0.077063 0 3.998685 0
105
+ C C71 1 0.66269126 0.17408965 0.38686144 1 0.036122 0 -0.085648 -0.077808 0 4.00091 0
106
+ C C72 1 0.66269151 0.88686314 0.67408785 1 0.036043 0 -0.085658 -0.077903 0 4.000928 0
107
+ C C73 1 0.22376283 0.61319054 0.82597069 1 0.045195 0 -0.085646 -0.077097 0 3.998698 0
108
+ C C74 1 0.77623295 0.67402958 0.88681147 1 0.044971 0 -0.085703 -0.077269 0 3.999029 0
109
+ C C75 1 0.33731043 0.82590786 0.61313657 1 0.036102 0 -0.085644 -0.077734 0 4.001034 0
110
+ C C76 1 0.45738876 0.08992361 0.20956150 1 -0.070684 0 -0.103155 -0.191412 0 4.016662 0
111
+ C C77 1 0.75647198 0.41023152 0.29031783 1 -0.069305 0 -0.101583 -0.187869 0 4.015677 0
112
+ C C78 1 0.24352749 0.20968672 0.08976935 1 -0.069021 0 -0.101599 -0.187995 0 4.015974 0
113
+ C C79 1 0.54261285 0.29043850 0.41007507 1 -0.070538 0 -0.103185 -0.191446 0 4.016549 0
114
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115
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118
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119
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121
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122
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124
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127
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128
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129
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130
+ C C96 1 0.55695614 0.94889499 0.60667784 1 1.554133 0 0.21067 0.592585 0 4.178478 0
131
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133
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134
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135
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177
+ C C143 1 0.57177969 0.46586306 0.36646490 1 -0.079274 0 -0.09693 -0.17353 0 4.017082 0
178
+ C C144 1 0.57177656 0.86646503 0.96586160 1 -0.079257 0 -0.096947 -0.173472 0 4.017241 0
179
+ C C145 1 0.40436315 0.63354680 0.53419581 1 -0.04437 0 -0.096287 -0.172768 0 4.016567 0
180
+ C C146 1 0.59564570 0.96579660 0.86645617 1 -0.044829 0 -0.096291 -0.172795 0 4.016575 0
181
+ C C147 1 0.42822761 0.53414106 0.63352867 1 -0.079026 0 -0.096898 -0.1734 0 4.017084 0
182
+ C C148 1 0.78427023 0.83034628 0.33034605 1 -0.048602 0 0.015224 0.056192 0 3.98216 0
183
+ C C149 1 0.94495712 0.66968032 0.16967876 1 0.010242 0 0.014831 0.055721 0 3.982607 0
184
+ C C150 1 0.05503971 0.33031568 0.83032198 1 0.010077 0 0.014748 0.055621 0 3.982029 0
185
+ C C151 1 0.21572598 0.16965539 0.66965710 1 -0.04902 0 0.015308 0.056429 0 3.981697 0
186
+ C C152 1 0.70361351 0.84245124 0.43959801 1 0.550487 0 0.067082 0.111357 0 3.90121 0
187
+ C C153 1 0.98569967 0.65755496 0.06042499 1 0.541273 0 0.065794 0.110225 0 3.901696 0
188
+ C C154 1 0.01430497 0.43956959 0.84245331 1 0.541977 0 0.065808 0.110228 0 3.901648 0
189
+ C C155 1 0.29639429 0.06040620 0.65754514 1 0.551926 0 0.067149 0.111492 0 3.901268 0
190
+ C C156 1 0.29639464 0.15754482 0.56040778 1 0.551951 0 0.067161 0.111417 0 3.901374 0
191
+ C C157 1 0.01430498 0.34244821 0.93957472 1 0.541116 0 0.065814 0.110252 0 3.901698 0
192
+ C C158 1 0.98569798 0.56042599 0.15755527 1 0.540993 0 0.065815 0.110264 0 3.90159 0
193
+ C C159 1 0.70361327 0.93959898 0.34245137 1 0.550428 0 0.067103 0.111316 0 3.901159 0
194
+ C C160 1 0.83868127 0.78769881 0.28769628 1 0.972773 0 0.250749 0.250056 0 3.975618 0
195
+ C C161 1 0.91406481 0.71232573 0.21232231 1 0.965558 0 0.250045 0.249877 0 3.97364 0
196
+ C C162 1 0.08591848 0.28766972 0.78767564 1 0.966388 0 0.250276 0.249644 0 3.974605 0
197
+ C C163 1 0.16129504 0.21230545 0.71230867 1 0.97347 0 0.250544 0.249661 0 3.976468 0
198
+ C C164 1 0.75710970 0.80053530 0.40153818 1 -0.032156 0 -0.068533 -0.14976 0 3.922384 0
199
+ C C165 1 0.95920676 0.69946961 0.09848804 1 -0.029266 0 -0.06843 -0.149789 0 3.924239 0
200
+ C C166 1 0.04078967 0.40151260 0.80053108 1 -0.029619 0 -0.068378 -0.14968 0 3.923783 0
201
+ C C167 1 0.24289441 0.09845891 0.69947017 1 -0.032239 0 -0.068663 -0.150075 0 3.922612 0
202
+ C C168 1 0.24289505 0.19946940 0.59846079 1 -0.032084 0 -0.06859 -0.149955 0 3.922518 0
203
+ C C169 1 0.04078828 0.30052646 0.90151852 1 -0.029089 0 -0.068341 -0.149716 0 3.923994 0
204
+ C C170 1 0.95920800 0.59849005 0.19946852 1 -0.029235 0 -0.068459 -0.149823 0 3.924292 0
205
+ C C171 1 0.75710983 0.90153819 0.30053598 1 -0.032049 0 -0.068611 -0.149829 0 3.9224 0
206
+ N N172 1 0.35401608 0.14621133 0.14610983 1 -1.232005 0 -0.253421 -0.154565 0 3.684259 0
207
+ N N173 1 0.64598609 0.35389080 0.35378659 1 -1.232083 0 -0.253402 -0.154464 0 3.684215 0
208
+ N N174 1 0.64598307 0.85378671 0.85389009 1 -1.232158 0 -0.253431 -0.154563 0 3.684395 0
209
+ N N175 1 0.35401581 0.64610977 0.64621082 1 -1.232021 0 -0.2534 -0.154472 0 3.684179 0
210
+ N N176 1 0.67710862 0.91060139 0.41060151 1 -1.254615 0 -0.305977 -0.184277 0 3.480082 0
211
+ N N177 1 0.99830520 0.58941284 0.08941198 1 -1.251488 0 -0.304566 -0.182752 0 3.479624 0
212
+ N N178 1 0.00169914 0.41058576 0.91059125 1 -1.251904 0 -0.304711 -0.182956 0 3.480144 0
213
+ N N179 1 0.32290135 0.08939820 0.58939898 1 -1.25758 0 -0.306051 -0.184413 0 3.480691 0
214
+ N N180 1 0.86491139 0.71951274 0.31906520 1 -0.523529 0 -0.149211 -0.141819 0 3.194637 0
215
+ N N181 1 0.90347493 0.78050545 0.18094685 1 -0.582071 0 -0.148347 -0.139896 0 3.193019 0
216
+ N N182 1 0.09647874 0.31905166 0.71950610 1 -0.580074 0 -0.148364 -0.139767 0 3.192628 0
217
+ N N183 1 0.13505495 0.18092885 0.78048456 1 -0.526188 0 -0.149299 -0.141764 0 3.194111 0
218
+ N N184 1 0.13505376 0.28048171 0.68093388 1 -0.526412 0 -0.149288 -0.141741 0 3.194034 0
219
+ N N185 1 0.09647977 0.21949932 0.81905704 1 -0.579864 0 -0.148363 -0.13972 0 3.192433 0
220
+ N N186 1 0.90347576 0.68095008 0.28050144 1 -0.582026 0 -0.148333 -0.139866 0 3.193235 0
221
+ N N187 1 0.86490980 0.81906863 0.21951106 1 -0.523545 0 -0.149193 -0.141757 0 3.194442 0
222
+ O O188 1 0.51725859 0.01473027 0.39248706 1 -1.182312 0 -0.323774 -0.569712 0 2.354346 0
223
+ O O189 1 0.92437938 0.48519696 0.10742507 1 -1.177464 0 -0.322712 -0.569598 0 2.353291 0
224
+ O O190 1 0.07561992 0.39257524 0.01481091 1 -1.177543 0 -0.322702 -0.569604 0 2.35351 0
225
+ O O191 1 0.48273146 0.10751706 0.48526992 1 -1.181853 0 -0.323771 -0.569822 0 2.353284 0
226
+ O O192 1 0.48273096 0.98526987 0.60751635 1 -1.181778 0 -0.323754 -0.569773 0 2.353401 0
227
+ O O193 1 0.07561919 0.51481032 0.89257517 1 -1.177621 0 -0.322704 -0.569537 0 2.353454 0
228
+ O O194 1 0.92438062 0.60742593 0.98519282 1 -1.177376 0 -0.322759 -0.569611 0 2.353217 0
229
+ O O195 1 0.51725839 0.89248766 0.51473040 1 -1.182281 0 -0.323761 -0.569737 0 2.354389 0
230
+ O O196 1 0.38807990 0.06656949 0.44430923 1 -1.159604 0 -0.325893 -0.548846 0 2.294481 0
231
+ O O197 1 0.89892473 0.43334054 0.05562261 1 -1.164462 0 -0.325218 -0.548741 0 2.294501 0
232
+ O O198 1 0.10107451 0.44438050 0.06666547 1 -1.164672 0 -0.325362 -0.548985 0 2.294145 0
233
+ O O199 1 0.61191310 0.05569812 0.43342955 1 -1.160414 0 -0.325807 -0.548708 0 2.295544 0
234
+ O O200 1 0.61191365 0.93343119 0.55569613 1 -1.160453 0 -0.32574 -0.548589 0 2.295521 0
235
+ O O201 1 0.10107476 0.56666573 0.94437868 1 -1.164561 0 -0.325307 -0.548895 0 2.294111 0
236
+ O O202 1 0.89892434 0.55562220 0.93333766 1 -1.164568 0 -0.325242 -0.548769 0 2.294302 0
237
+ O O203 1 0.38807875 0.94430966 0.56657003 1 -1.159633 0 -0.325864 -0.548831 0 2.29446 0
qmof_database/relaxed_structures/qmof-6b0284c.cif ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C13NClO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.63844146
5
+ _cell_length_b 11.06887457
6
+ _cell_length_c 16.13349523
7
+ _cell_angle_alpha 89.74476027
8
+ _cell_angle_beta 90.19143994
9
+ _cell_angle_gamma 89.95670005
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C13NClO4
12
+ _chemical_formula_sum 'Zn2 H12 C26 N2 Cl2 O8'
13
+ _cell_volume 1721.20216030
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 0.64331496 0.50158358 0.49998823 1 1.276013 0 0.66555 0.809006 0 2.444696 0
35
+ Zn Zn1 1 0.35668588 0.49841596 0.50001112 1 1.260177 0 0.665563 0.808971 0 2.44474 0
36
+ H H2 1 0.36499010 0.67208661 0.05081792 1 0.088091 0 0.102625 0.09002 0 0.989032 0
37
+ H H3 1 0.63501074 0.32791474 0.94918267 1 0.088116 0 0.102595 0.089972 0 0.988999 0
38
+ H H4 1 0.60212304 0.68806789 0.94754265 1 0.074381 0 0.103404 0.091259 0 0.987849 0
39
+ H H5 1 0.39787780 0.31193617 0.05245856 1 0.074423 0 0.103406 0.091285 0 0.987867 0
40
+ H H6 1 0.26023508 0.48361138 0.94948060 1 0.083361 0 0.101782 0.089581 0 0.989648 0
41
+ H H7 1 0.73976265 0.51639087 0.05051998 1 0.083358 0 0.101807 0.089609 0 0.989666 0
42
+ H H8 1 0.34804918 0.11740048 0.59325359 1 0.108521 0 0.109397 0.126603 0 0.98831 0
43
+ H H9 1 0.65195477 0.88259816 0.40674392 1 0.108439 0 0.10938 0.126569 0 0.988279 0
44
+ H H10 1 0.13299854 0.35687049 0.58372126 1 0.158637 0 0.142158 0.123603 0 0.956102 0
45
+ H H11 1 0.86700230 0.64312996 0.41627934 1 0.158637 0 0.142139 0.123581 0 0.956135 0
46
+ H H12 1 0.86682336 0.35669472 0.58297072 1 0.156801 0 0.143558 0.12642 0 0.952492 0
47
+ H H13 1 0.13317748 0.64330392 0.41702864 1 0.156803 0 0.143532 0.126393 0 0.952466 0
48
+ C C14 1 0.49983153 0.73674460 0.50031818 1 1.567169 0 0.216967 0.611811 0 4.162246 0
49
+ C C15 1 0.50017139 0.26325404 0.49968180 1 1.56702 0 0.216903 0.611714 0 4.162405 0
50
+ C C16 1 0.41464562 0.06559637 0.55216122 1 -0.005614 0 -0.088833 -0.156819 0 3.967381 0
51
+ C C17 1 0.58535937 0.93440227 0.44783814 1 -0.005348 0 -0.088827 -0.156713 0 3.967369 0
52
+ C C18 1 0.50214815 0.12758870 0.49759440 1 0.064909 0 -0.013564 -0.061267 0 3.93765 0
53
+ C C19 1 0.49785581 0.87240994 0.50240497 1 0.064767 0 -0.01355 -0.061386 0 3.937802 0
54
+ C C20 1 0.07215904 0.42025481 0.54666402 1 0.438139 0 0.084295 0.068262 0 3.8561 0
55
+ C C21 1 0.92784077 0.57974564 0.45333534 1 0.438082 0 0.08438 0.068379 0 3.856038 0
56
+ C C22 1 0.92771711 0.42024486 0.54636250 1 0.622805 0 0.084429 0.067522 0 3.854001 0
57
+ C C23 1 0.07228373 0.57975288 0.45363748 1 0.622829 0 0.084448 0.067545 0 3.853892 0
58
+ C C24 1 0.49939161 0.50094941 0.33785827 1 1.618571 0 0.215838 0.66925 0 4.237503 0
59
+ C C25 1 0.50060093 0.49905283 0.66214355 1 1.618621 0 0.215803 0.669247 0 4.237855 0
60
+ C C26 1 0.55700599 0.60454679 0.97182578 1 -0.031913 0 -0.067549 -0.073534 0 3.626786 0
61
+ C C27 1 0.44299381 0.39545546 0.02817357 1 -0.032016 0 -0.067565 -0.073647 0 3.626754 0
62
+ C C28 1 0.42477083 0.59563720 0.02729919 1 -0.039853 0 -0.068818 -0.075284 0 3.63057 0
63
+ C C29 1 0.57522794 0.40436415 0.97270078 1 -0.039671 0 -0.06875 -0.075077 0 3.630361 0
64
+ C C30 1 0.49944641 0.50073038 0.24847082 1 0.126464 0 -0.061107 -0.208492 0 4.011907 0
65
+ C C31 1 0.50055026 0.49927278 0.75152108 1 0.126529 0 -0.061229 -0.208728 0 4.01125 0
66
+ C C32 1 0.63339551 0.50914644 0.02727929 1 -0.031679 0 -0.071058 -0.080433 0 3.636927 0
67
+ C C33 1 0.36660430 0.49085491 0.97272068 1 -0.031533 0 -0.071045 -0.080331 0 3.636851 0
68
+ C C34 1 0.50147277 0.50033164 0.08523613 1 0.182522 0 0.006788 0.122592 0 3.797638 0
69
+ C C35 1 0.49852807 0.49966971 0.91476322 1 0.182501 0 0.006668 0.122425 0 3.798056 0
70
+ C C36 1 0.50043116 0.50042389 0.17291067 1 -0.475218 0 -0.036543 -0.053101 0 4.101868 0
71
+ C C37 1 0.49956555 0.49957835 0.82709983 1 -0.475209 0 -0.036296 -0.052851 0 4.101097 0
72
+ C C38 1 0.41216372 0.93980595 0.55523131 1 0.081743 0 0.015313 0.128961 0 4.031848 0
73
+ C C39 1 0.58784335 0.06019360 0.44476805 1 0.081706 0 0.015268 0.128816 0 4.031988 0
74
+ N N40 1 0.85717920 0.50010218 0.49971450 1 -1.23905 0 -0.28993 -0.14005 0 3.495578 0
75
+ N N41 1 0.14282165 0.49989646 0.50028548 1 -1.239099 0 -0.289888 -0.139988 0 3.495506 0
76
+ Cl Cl42 1 0.30607931 0.87097870 0.62771225 1 -0.203811 0 -0.025636 -0.089164 0 1.447365 0
77
+ Cl Cl43 1 0.69392257 0.12901904 0.37228587 1 -0.203858 0 -0.025592 -0.089102 0 1.447545 0
78
+ O O44 1 0.61896668 0.68719066 0.49904222 1 -1.161307 0 -0.316414 -0.543338 0 2.295612 0
79
+ O O45 1 0.38103832 0.31280888 0.50096024 1 -1.161388 0 -0.316333 -0.543254 0 2.295757 0
80
+ O O46 1 0.38336734 0.68332386 0.49818504 1 -1.159502 0 -0.314997 -0.550302 0 2.351747 0
81
+ O O47 1 0.61663869 0.31667388 0.50181495 1 -1.159381 0 -0.314985 -0.550312 0 2.35174 0
82
+ O O48 1 0.61784640 0.50321445 0.37343864 1 -1.144134 0 -0.319019 -0.548552 0 2.268325 0
83
+ O O49 1 0.38214925 0.49678780 0.62656318 1 -1.144369 0 -0.31903 -0.548504 0 2.268415 0
84
+ O O50 1 0.38135021 0.49882364 0.37339357 1 -1.148089 0 -0.318698 -0.544555 0 2.259861 0
85
+ O O51 1 0.61864232 0.50117681 0.62660329 1 -1.14809 0 -0.318739 -0.544612 0 2.25967 0
qmof_database/relaxed_structures/qmof-6e49166.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BaH8C9SN4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.80934166
5
+ _cell_length_b 7.31072070
6
+ _cell_length_c 14.92663865
7
+ _cell_angle_alpha 86.26356071
8
+ _cell_angle_beta 87.33559449
9
+ _cell_angle_gamma 63.91172616
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BaH8C9SN4O7
12
+ _chemical_formula_sum 'Ba2 H16 C18 S2 N8 O14'
13
+ _cell_volume 665.81022728
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 0.68836489 0.67984533 0.56428495 1 0 1.623966 0 1.19648 0 0 1.466807 0 1.610012 0 0 1.507839 0 1.5651 0 0 0.975067 1.436641 0 1.641923 0
49
+ Ba Ba1 1 0.31163617 0.32014656 0.43571393 1 0 1.624009 0 1.196462 0 0 1.466877 0 1.609955 0 0 1.50791 0 1.565044 0 0 0.975067 1.436709 0 1.641865 0
50
+ H H2 1 0.61218139 0.85502136 0.35578960 1 0 0.424587 0 0.881243 0 0 0.394374 0 0.94445 0 0 0.404695 0 0.929433 0 0 0.302895 0.38707 0 0.955057 0
51
+ H H3 1 0.38781907 0.14497523 0.64420652 1 0 0.424604 0 0.881223 0 0 0.394353 0 0.944504 0 0 0.404675 0 0.929485 0 0 0.302846 0.387044 0 0.955118 0
52
+ H H4 1 0.78500010 0.91861035 0.38984851 1 0 0.425895 0 0.873928 0 0 0.396646 0 0.935212 0 0 0.407746 0 0.918798 0 0 0.307674 0.38871 0 0.946931 0
53
+ H H5 1 0.21500251 0.08138476 0.61014626 1 0 0.425865 0 0.873949 0 0 0.396605 0 0.935252 0 0 0.407707 0 0.918836 0 0 0.30768 0.388669 0 0.946971 0
54
+ H H6 1 0.60598900 0.84118607 0.95192937 1 0 0.127665 0 0.952417 0 0 0.132026 0 1.022593 0 0 0.136823 0 1.019134 0 0 0.114453 0.128544 0 1.025323 0
55
+ H H7 1 0.39401188 0.15881913 0.04807395 1 0 0.127643 0 0.952448 0 0 0.132015 0 1.022624 0 0 0.136807 0 1.019173 0 0 0.114467 0.128533 0 1.025357 0
56
+ H H8 1 0.50668725 0.78822538 0.79710615 1 0 0.092109 0 0.92523 0 0 0.100331 0 0.98695 0 0 0.103502 0 0.983373 0 0 0.129168 0.097872 0 0.989751 0
57
+ H H9 1 0.49330550 0.21178162 0.20289527 1 0 0.092196 0 0.925207 0 0 0.100389 0 0.986939 0 0 0.103579 0 0.983337 0 0 0.129199 0.097897 0 0.989784 0
58
+ H H10 1 0.35677400 0.66294051 0.95317458 1 0 0.103002 0 0.974776 0 0 0.109906 0 1.043698 0 0 0.113007 0 1.04247 0 0 0.105013 0.107677 0 1.04469 0
59
+ H H11 1 0.64322844 0.33704829 0.04682499 1 0 0.102982 0 0.974893 0 0 0.109895 0 1.043782 0 0 0.11299 0 1.042551 0 0 0.105034 0.107662 0 1.044785 0
60
+ H H12 1 0.48643050 0.69687285 0.10535190 1 0 0.106794 0 0.941641 0 0 0.11182 0 1.010144 0 0 0.115574 0 1.006913 0 0 0.106872 0.109057 0 1.012585 0
61
+ H H13 1 0.51355857 0.30313585 0.89464754 1 0 0.106688 0 0.941435 0 0 0.111691 0 1.010036 0 0 0.115448 0 1.006803 0 0 0.106812 0.108925 0 1.012476 0
62
+ H H14 1 0.21154480 0.80503480 0.23194984 1 0 0.11177 0 0.958232 0 0 0.11831 0 1.021902 0 0 0.12155 0 1.020903 0 0 0.10832 0.115943 0 1.02274 0
63
+ H H15 1 0.78845420 0.19498125 0.76804928 1 0 0.11183 0 0.958172 0 0 0.118391 0 1.021853 0 0 0.121631 0 1.020853 0 0 0.10833 0.116023 0 1.022688 0
64
+ H H16 1 0.82530268 0.87576597 0.20373330 1 0 0.074824 0 0.941474 0 0 0.083441 0 1.005229 0 0 0.086281 0 1.00269 0 0 0.111286 0.081305 0 1.007229 0
65
+ H H17 1 0.17468744 0.12425011 0.79626866 1 0 0.07488 0 0.941584 0 0 0.083514 0 1.005308 0 0 0.086355 0 1.002768 0 0 0.111321 0.081376 0 1.007304 0
66
+ C C18 1 0.02970578 0.64012482 0.76848286 1 0 0.224274 0 3.760969 0 0 0.21521 0 4.033216 0 0 0.224275 0 4.04734 0 0 0.254999 0.209056 0 4.023985 0
67
+ C C19 1 0.97029930 0.35987441 0.23151781 1 0 0.224261 0 3.761343 0 0 0.215165 0 4.033633 0 0 0.224232 0 4.047762 0 0 0.255036 0.209017 0 4.024387 0
68
+ C C20 1 0.94909283 0.73067431 0.91360372 1 0 0.23765 0 3.721405 0 0 0.23281 0 3.966116 0 0 0.243419 0 3.982633 0 0 0.1444 0.225795 0 3.954925 0
69
+ C C21 1 0.05092264 0.26932473 0.08639610 1 0 0.237437 0 3.721262 0 0 0.232664 0 3.965915 0 0 0.243274 0 3.982433 0 0 0.144424 0.225722 0 3.954644 0
70
+ C C22 1 0.72858834 0.78142527 0.89867608 1 0 -0.174907 0 3.645705 0 0 -0.196091 0 3.895803 0 0 -0.205105 0 3.914103 0 0 -0.069281 -0.190465 0 3.883791 0
71
+ C C23 1 0.27140593 0.21858150 0.10132866 1 0 -0.174857 0 3.646158 0 0 -0.196068 0 3.896221 0 0 -0.205082 0 3.914538 0 0 -0.069306 -0.190459 0 3.884184 0
72
+ C C24 1 0.67406824 0.75491316 0.81367359 1 0 0.191412 0 3.652186 0 0 0.163503 0 3.90627 0 0 0.173043 0 3.920423 0 0 0.077312 0.157426 0 3.896612 0
73
+ C C25 1 0.32594437 0.24508896 0.18632623 1 0 0.191363 0 3.651748 0 0 0.163494 0 3.905815 0 0 0.173026 0 3.919959 0 0 0.077298 0.157432 0 3.896185 0
74
+ C C26 1 0.02678603 0.75194321 0.00144046 1 0 0.143865 0 3.789037 0 0 0.149351 0 4.026741 0 0 0.151679 0 4.048376 0 0 0.110035 0.147829 0 4.011956 0
75
+ C C27 1 0.97321911 0.24805931 0.99855546 1 0 0.144005 0 3.788603 0 0 0.149419 0 4.026366 0 0 0.151746 0 4.047995 0 0 0.109989 0.147856 0 4.011594 0
76
+ C C28 1 0.24646833 0.71015985 0.01116313 1 0 -0.129562 0 3.706547 0 0 -0.15087 0 3.950284 0 0 -0.156008 0 3.972465 0 0 -0.080543 -0.147403 0 3.935205 0
77
+ C C29 1 0.75352053 0.28984275 0.98883777 1 0 -0.129543 0 3.706768 0 0 -0.150834 0 3.95051 0 0 -0.155957 0 3.972679 0 0 -0.080553 -0.147361 0 3.935443 0
78
+ C C30 1 0.31655971 0.72902166 0.09471351 1 0 -0.023624 0 3.724067 0 0 -0.037627 0 3.973546 0 0 -0.037207 0 3.993612 0 0 -0.071952 -0.037619 0 3.959768 0
79
+ C C31 1 0.68345882 0.27097681 0.90529498 1 0 -0.023482 0 3.724586 0 0 -0.037444 0 3.97401 0 0 -0.037032 0 3.994084 0 0 -0.071862 -0.03743 0 3.960214 0
80
+ C C32 1 0.16389147 0.78970528 0.16535012 1 0 -0.097854 0 3.696875 0 0 -0.113937 0 3.948465 0 0 -0.119193 0 3.970781 0 0 -0.078491 -0.110344 0 3.933203 0
81
+ C C33 1 0.83610418 0.21029840 0.83465533 1 0 -0.097972 0 3.696963 0 0 -0.114109 0 3.948576 0 0 -0.119379 0 3.970928 0 0 -0.078568 -0.110512 0 3.933306 0
82
+ C C34 1 0.94755450 0.82964930 0.14935270 1 0 0.124075 0 3.714935 0 0 0.09734 0 3.981069 0 0 0.10151 0 3.998823 0 0 0.041959 0.094667 0 3.968872 0
83
+ C C35 1 0.05246191 0.17035406 0.85065038 1 0 0.123859 0 3.715095 0 0 0.097114 0 3.981252 0 0 0.10128 0 3.999004 0 0 0.041898 0.094444 0 3.96904 0
84
+ S S36 1 0.24464827 0.52913552 0.68381374 1 0 1.293092 0 5.589624 0 0 1.187988 0 6.116043 0 0 1.237342 0 6.089175 0 0 0.553764 1.153746 0 6.13364 0
85
+ S S37 1 0.75534781 0.47086076 0.31618916 1 0 1.293261 0 5.589647 0 0 1.188194 0 6.116051 0 0 1.237546 0 6.089185 0 0 0.553839 1.153957 0 6.133645 0
86
+ N N38 1 0.82513989 0.68398482 0.74676900 1 0 -0.405904 0 3.130024 0 0 -0.357407 0 3.389538 0 0 -0.373464 0 3.405779 0 0 -0.350311 -0.34664 0 3.378585 0
87
+ N N39 1 0.17484122 0.31602842 0.25323318 1 0 -0.405959 0 3.130127 0 0 -0.357452 0 3.389624 0 0 -0.373515 0 3.405874 0 0 -0.350339 -0.346676 0 3.378652 0
88
+ N N40 1 0.10036055 0.65892355 0.84697658 1 0 -0.358876 0 3.055935 0 0 -0.332387 0 3.321035 0 0 -0.345564 0 3.334749 0 0 -0.295671 -0.323634 0 3.311943 0
89
+ N N41 1 0.89963200 0.34107725 0.15302764 1 0 -0.358772 0 3.055467 0 0 -0.332297 0 3.320545 0 0 -0.345476 0 3.334261 0 0 -0.295644 -0.323569 0 3.311432 0
90
+ N N42 1 0.87783315 0.81169622 0.06942704 1 0 -0.33634 0 3.048928 0 0 -0.303353 0 3.314131 0 0 -0.313692 0 3.330904 0 0 -0.314486 -0.296043 0 3.302452 0
91
+ N N43 1 0.12215973 0.18831372 0.93057566 1 0 -0.336259 0 3.049313 0 0 -0.303215 0 3.314484 0 0 -0.31355 0 3.331257 0 0 -0.314453 -0.295906 0 3.302812 0
92
+ N N44 1 0.19197137 0.82915411 0.42010462 1 0 0.723267 0 4.138581 0 0 0.751158 0 4.433066 0 0 0.780649 0 4.436939 0 0 0.115919 0.731321 0 4.430095 0
93
+ N N45 1 0.80803606 0.17083029 0.57989094 1 0 0.722918 0 4.138934 0 0 0.750861 0 4.433344 0 0 0.780354 0 4.437219 0 0 0.115862 0.73103 0 4.430364 0
94
+ O O46 1 0.13154425 0.53498650 0.60075282 1 0 -0.758248 0 2.066319 0 0 -0.697193 0 2.344218 0 0 -0.720848 0 2.330369 0 0 -0.391396 -0.680366 0 2.353333 0
95
+ O O47 1 0.86844948 0.46500868 0.39924411 1 0 -0.758282 0 2.06659 0 0 -0.697207 0 2.344417 0 0 -0.720861 0 2.330563 0 0 -0.391395 -0.680386 0 2.353533 0
96
+ O O48 1 0.37736179 0.31954423 0.71931466 1 0 -0.646654 0 1.95058 0 0 -0.590481 0 2.188423 0 0 -0.612439 0 2.174924 0 0 -0.315653 -0.57477 0 2.19718 0
97
+ O O49 1 0.62263277 0.68045224 0.28068559 1 0 -0.646685 0 1.95049 0 0 -0.590587 0 2.188407 0 0 -0.612546 0 2.17491 0 0 -0.315703 -0.574865 0 2.197128 0
98
+ O O50 1 0.36245834 0.65548503 0.67769152 1 0 -0.680231 0 1.988597 0 0 -0.629775 0 2.256906 0 0 -0.652097 0 2.241448 0 0 -0.35916 -0.613776 0 2.267037 0
99
+ O O51 1 0.63754352 0.34450839 0.32230664 1 0 -0.680312 0 1.988537 0 0 -0.629815 0 2.256757 0 0 -0.652137 0 2.241303 0 0 -0.359191 -0.613817 0 2.266879 0
100
+ O O52 1 0.36216913 0.69635489 0.45824457 1 0 -0.541262 0 1.886238 0 0 -0.518251 0 2.130913 0 0 -0.536781 0 2.124492 0 0 -0.234297 -0.505244 0 2.134964 0
101
+ O O53 1 0.63782736 0.30363411 0.54175377 1 0 -0.541093 0 1.886168 0 0 -0.518126 0 2.13085 0 0 -0.536657 0 2.124422 0 0 -0.234244 -0.505125 0 2.134909 0
102
+ O O54 1 0.06788093 0.76530087 0.38462875 1 0 -0.509491 0 1.807628 0 0 -0.487665 0 2.027333 0 0 -0.504234 0 2.018951 0 0 -0.179732 -0.476066 0 2.032993 0
103
+ O O55 1 0.93212247 0.23469581 0.61536463 1 0 -0.509375 0 1.807654 0 0 -0.487525 0 2.027301 0 0 -0.504094 0 2.018917 0 0 -0.179696 -0.475928 0 2.032963 0
104
+ O O56 1 0.14617853 0.01475380 0.41648177 1 0 -0.450449 0 1.784298 0 0 -0.438857 0 2.006018 0 0 -0.453373 0 2.000341 0 0 -0.166749 -0.428814 0 2.009922 0
105
+ O O57 1 0.85383437 0.98523807 0.58351288 1 0 -0.450337 0 1.784546 0 0 -0.438765 0 2.006262 0 0 -0.453273 0 2.000577 0 0 -0.166777 -0.428719 0 2.010157 0
106
+ O O58 1 0.63145045 0.94068236 0.40051328 1 0 -0.914862 0 1.873155 0 0 -0.857199 0 2.063954 0 0 -0.879 0 2.033266 0 0 -0.651417 -0.841548 0 2.085463 0
107
+ O O59 1 0.36855218 0.05931266 0.59948282 1 0 -0.914855 0 1.873136 0 0 -0.857125 0 2.063876 0 0 -0.878929 0 2.033182 0 0 -0.651365 -0.84147 0 2.085388 0
qmof_database/relaxed_structures/qmof-70585b5.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H3W2C2(NO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.83319777
5
+ _cell_length_b 13.62463160
6
+ _cell_length_c 14.15060785
7
+ _cell_angle_alpha 90.00007928
8
+ _cell_angle_beta 89.99991457
9
+ _cell_angle_gamma 90.00001875
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H3W2C2(NO2)3
12
+ _chemical_formula_sum 'H12 W8 C8 N12 O24'
13
+ _cell_volume 739.02833629
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ H H0 1 0.34013221 0.59541330 0.68131170 1 0 0.131219 0 0.946398 0 0 0.137641 0 1.011929 0 0 0.141408 0 1.006768 0 0 0.147547 0.134854 0 1.01566 0
49
+ H H1 1 0.84012157 0.40458771 0.81868720 1 0 0.131237 0 0.946409 0 0 0.137687 0 1.011902 0 0 0.141454 0 1.00674 0 0 0.14754 0.134896 0 1.015633 0
50
+ H H2 1 0.65988247 0.90458682 0.18131283 1 0 0.131218 0 0.94649 0 0 0.137672 0 1.011975 0 0 0.141438 0 1.006816 0 0 0.14754 0.134885 0 1.015707 0
51
+ H H3 1 0.15987091 0.09541272 0.31868882 1 0 0.131188 0 0.946471 0 0 0.137637 0 1.011979 0 0 0.141406 0 1.006815 0 0 0.147513 0.13485 0 1.01571 0
52
+ H H4 1 0.47306542 0.75124952 0.78015205 1 0 0.328164 0 0.905885 0 0 0.303813 0 0.975033 0 0 0.313873 0 0.966682 0 0 0.319238 0.296789 0 0.980906 0
53
+ H H5 1 0.97306038 0.24875151 0.71984679 1 0 0.328178 0 0.905863 0 0 0.303827 0 0.975015 0 0 0.313887 0 0.966665 0 0 0.319253 0.296803 0 0.980884 0
54
+ H H6 1 0.52694350 0.74875148 0.28015232 1 0 0.328147 0 0.90591 0 0 0.303806 0 0.975046 0 0 0.313865 0 0.966696 0 0 0.319254 0.296783 0 0.98092 0
55
+ H H7 1 0.02694048 0.25124805 0.21984867 1 0 0.328209 0 0.905825 0 0 0.303854 0 0.974983 0 0 0.313911 0 0.966633 0 0 0.319272 0.296832 0 0.980853 0
56
+ H H8 1 0.36024615 0.90683823 0.67944273 1 0 0.131409 0 0.950911 0 0 0.137783 0 1.016328 0 0 0.141576 0 1.01124 0 0 0.147231 0.134965 0 1.020057 0
57
+ H H9 1 0.86025080 0.09316204 0.82055757 1 0 0.131452 0 0.950873 0 0 0.137817 0 1.016291 0 0 0.14161 0 1.011202 0 0 0.147218 0.134999 0 1.020022 0
58
+ H H10 1 0.63975029 0.59316262 0.17944344 1 0 0.131457 0 0.950892 0 0 0.137814 0 1.016317 0 0 0.141607 0 1.011226 0 0 0.147221 0.134996 0 1.020049 0
59
+ H H11 1 0.13975472 0.40683692 0.32055750 1 0 0.131396 0 0.950951 0 0 0.13779 0 1.016342 0 0 0.141584 0 1.01125 0 0 0.147215 0.134975 0 1.020072 0
60
+ W W12 1 0.20392551 0.61395012 0.42368959 1 0 2.441527 0 4.271356 0 0 2.458546 0 4.79745 0 0 2.569282 0 4.738118 0 0 1.688118 2.384095 0 4.83624 0
61
+ W W13 1 0.70392925 0.38605089 0.07630850 1 0 2.441482 0 4.271419 0 0 2.458498 0 4.797519 0 0 2.569231 0 4.738192 0 0 1.688095 2.384044 0 4.836308 0
62
+ W W14 1 0.79607478 0.88604961 0.92368938 1 0 2.441536 0 4.271348 0 0 2.458554 0 4.797447 0 0 2.569284 0 4.73812 0 0 1.688128 2.384095 0 4.836243 0
63
+ W W15 1 0.29606719 0.11394919 0.57630812 1 0 2.441509 0 4.271366 0 0 2.458528 0 4.797463 0 0 2.569258 0 4.738138 0 0 1.688108 2.384068 0 4.836249 0
64
+ W W16 1 0.20643011 0.88566756 0.42190186 1 0 2.440891 0 4.272733 0 0 2.457938 0 4.79902 0 0 2.568667 0 4.739776 0 0 1.687347 2.383458 0 4.83774 0
65
+ W W17 1 0.70642831 0.11432979 0.07809764 1 0 2.440932 0 4.272877 0 0 2.457986 0 4.79915 0 0 2.568716 0 4.739907 0 0 1.687384 2.383514 0 4.837874 0
66
+ W W18 1 0.79357280 0.61433217 0.92190058 1 0 2.440872 0 4.272772 0 0 2.457922 0 4.799057 0 0 2.568657 0 4.739811 0 0 1.687335 2.383445 0 4.83778 0
67
+ W W19 1 0.29356812 0.38567030 0.57809763 1 0 2.440977 0 4.272813 0 0 2.458024 0 4.799085 0 0 2.568753 0 4.739843 0 0 1.687405 2.383546 0 4.837795 0
68
+ C C20 1 0.32441177 0.67087587 0.65654462 1 0 0.254208 0 3.56534 0 0 0.192673 0 3.837578 0 0 0.209712 0 3.844047 0 0 0.17634 0.181728 0 3.832942 0
69
+ C C21 1 0.82440091 0.32912367 0.84345499 1 0 0.254151 0 3.565394 0 0 0.19262 0 3.837586 0 0 0.209659 0 3.844057 0 0 0.176381 0.181682 0 3.832946 0
70
+ C C22 1 0.67559523 0.82912568 0.15654493 1 0 0.254199 0 3.56527 0 0 0.192654 0 3.837468 0 0 0.209693 0 3.843941 0 0 0.176371 0.181706 0 3.832834 0
71
+ C C23 1 0.17559405 0.17087386 0.34345600 1 0 0.254329 0 3.565201 0 0 0.192758 0 3.837436 0 0 0.209797 0 3.843904 0 0 0.176421 0.181818 0 3.832798 0
72
+ C C24 1 0.33479483 0.83125599 0.65547410 1 0 0.25345 0 3.565089 0 0 0.192058 0 3.836777 0 0 0.208971 0 3.843349 0 0 0.176472 0.181189 0 3.832085 0
73
+ C C25 1 0.83479683 0.16874576 0.84452409 1 0 0.253315 0 3.565258 0 0 0.191977 0 3.836901 0 0 0.208886 0 3.843479 0 0 0.176482 0.181107 0 3.83221 0
74
+ C C26 1 0.66520695 0.66874410 0.15547562 1 0 0.253283 0 3.565271 0 0 0.191954 0 3.836907 0 0 0.208865 0 3.84348 0 0 0.176461 0.18108 0 3.832221 0
75
+ C C27 1 0.16520333 0.33125618 0.34452390 1 0 0.253442 0 3.565091 0 0 0.192056 0 3.836734 0 0 0.208968 0 3.84331 0 0 0.176482 0.181187 0 3.832044 0
76
+ N N28 1 0.24642753 0.70035770 0.57007628 1 0 -0.28781 0 3.16273 0 0 -0.256924 0 3.455781 0 0 -0.27213 0 3.47296 0 0 -0.256326 -0.24697 0 3.44414 0
77
+ N N29 1 0.74642659 0.29964330 0.92992336 1 0 -0.287833 0 3.162825 0 0 -0.256942 0 3.455886 0 0 -0.272144 0 3.473065 0 0 -0.256362 -0.246993 0 3.44425 0
78
+ N N30 1 0.75357734 0.79964226 0.07007582 1 0 -0.287857 0 3.162749 0 0 -0.256944 0 3.455787 0 0 -0.272149 0 3.472967 0 0 -0.256338 -0.246992 0 3.444143 0
79
+ N N31 1 0.25357049 0.20035803 0.42992437 1 0 -0.287888 0 3.162817 0 0 -0.256974 0 3.455862 0 0 -0.272178 0 3.473041 0 0 -0.256345 -0.247018 0 3.444216 0
80
+ N N32 1 0.38113453 0.75117093 0.71123984 1 0 -0.2915 0 3.362315 0 0 -0.220204 0 3.59867 0 0 -0.238155 0 3.606392 0 0 -0.356071 -0.208383 0 3.593157 0
81
+ N N33 1 0.88112911 0.24882788 0.78876045 1 0 -0.291454 0 3.362498 0 0 -0.220198 0 3.59886 0 0 -0.238148 0 3.606582 0 0 -0.356123 -0.20838 0 3.593343 0
82
+ N N34 1 0.61887216 0.74882850 0.21124077 1 0 -0.291453 0 3.362411 0 0 -0.220209 0 3.598783 0 0 -0.238158 0 3.606503 0 0 -0.356134 -0.208391 0 3.593275 0
83
+ N N35 1 0.11886354 0.25117104 0.28875735 1 0 -0.291559 0 3.36222 0 0 -0.220279 0 3.598602 0 0 -0.23823 0 3.606325 0 0 -0.356109 -0.208456 0 3.59309 0
84
+ N N36 1 0.25254780 0.80138649 0.56943256 1 0 -0.288784 0 3.164661 0 0 -0.257518 0 3.457698 0 0 -0.272662 0 3.474894 0 0 -0.25684 -0.247605 0 3.446057 0
85
+ N N37 1 0.75255196 0.19861451 0.93056707 1 0 -0.288686 0 3.164615 0 0 -0.257466 0 3.457665 0 0 -0.272611 0 3.474862 0 0 -0.25681 -0.247555 0 3.446025 0
86
+ N N38 1 0.74744924 0.69861494 0.06943409 1 0 -0.288656 0 3.164672 0 0 -0.257439 0 3.4577 0 0 -0.272582 0 3.474897 0 0 -0.256801 -0.247527 0 3.446055 0
87
+ N N39 1 0.24745033 0.30138535 0.43056964 1 0 -0.288769 0 3.164611 0 0 -0.257519 0 3.457636 0 0 -0.272665 0 3.474835 0 0 -0.256848 -0.247602 0 3.44599 0
88
+ O O40 1 0.25261090 0.74931889 0.38311968 1 0 -0.960449 0 1.911178 0 0 -0.959553 0 2.214539 0 0 -1.001762 0 2.201948 0 0 -0.6086 -0.930483 0 2.221887 0
89
+ O O41 1 0.75261426 0.25068139 0.11688051 1 0 -0.960446 0 1.911079 0 0 -0.959531 0 2.214415 0 0 -1.001736 0 2.201822 0 0 -0.608588 -0.930466 0 2.221774 0
90
+ O O42 1 0.74738962 0.75068078 0.88312001 1 0 -0.960472 0 1.911246 0 0 -0.95957 0 2.214604 0 0 -1.001778 0 2.202017 0 0 -0.608599 -0.930488 0 2.221925 0
91
+ O O43 1 0.24738196 0.24931875 0.61688033 1 0 -0.960456 0 1.911087 0 0 -0.95954 0 2.214428 0 0 -1.001749 0 2.201837 0 0 -0.608578 -0.930477 0 2.221788 0
92
+ O O44 1 0.24906248 0.50018344 0.50161478 1 0 -0.932304 0 1.884341 0 0 -0.932943 0 2.188792 0 0 -0.976458 0 2.174612 0 0 -0.611556 -0.903256 0 2.197608 0
93
+ O O45 1 0.74907182 0.49981316 0.99838274 1 0 -0.932288 0 1.884399 0 0 -0.932884 0 2.188775 0 0 -0.976415 0 2.174623 0 0 -0.611481 -0.903183 0 2.197564 0
94
+ O O46 1 0.75093494 0.99981863 0.00161529 1 0 -0.932297 0 1.884318 0 0 -0.932937 0 2.188771 0 0 -0.976451 0 2.17459 0 0 -0.611549 -0.903245 0 2.197582 0
95
+ O O47 1 0.25093270 0.00018606 0.49838773 1 0 -0.932265 0 1.884339 0 0 -0.93287 0 2.18874 0 0 -0.976392 0 2.174575 0 0 -0.611531 -0.90318 0 2.197552 0
96
+ O O48 1 0.22734749 0.56264077 0.31145056 1 0 -0.693952 0 1.478203 0 0 -0.696856 0 1.721622 0 0 -0.724091 0 1.706985 0 0 -0.523235 -0.678496 0 1.731347 0
97
+ O O49 1 0.72734805 0.43736099 0.18854823 1 0 -0.693925 0 1.478127 0 0 -0.69684 0 1.721562 0 0 -0.724074 0 1.706925 0 0 -0.523231 -0.678474 0 1.731284 0
98
+ O O50 1 0.77265082 0.93735881 0.81145113 1 0 -0.693925 0 1.478219 0 0 -0.696832 0 1.721642 0 0 -0.724068 0 1.70701 0 0 -0.523219 -0.678474 0 1.73137 0
99
+ O O51 1 0.27264515 0.06264073 0.68855062 1 0 -0.693929 0 1.47807 0 0 -0.696858 0 1.721515 0 0 -0.724091 0 1.706881 0 0 -0.523219 -0.678492 0 1.731235 0
100
+ O O52 1 0.23047826 0.93553599 0.30910956 1 0 -0.693816 0 1.477285 0 0 -0.69706 0 1.721401 0 0 -0.724317 0 1.70687 0 0 -0.523327 -0.678686 0 1.731104 0
101
+ O O53 1 0.73047838 0.06446357 0.19088993 1 0 -0.693813 0 1.477274 0 0 -0.697053 0 1.721382 0 0 -0.724322 0 1.706861 0 0 -0.523338 -0.678689 0 1.731098 0
102
+ O O54 1 0.76952789 0.56446505 0.80910752 1 0 -0.693807 0 1.477194 0 0 -0.697044 0 1.721305 0 0 -0.724316 0 1.706789 0 0 -0.523339 -0.678687 0 1.731022 0
103
+ O O55 1 0.26952003 0.43553522 0.69089070 1 0 -0.693804 0 1.477237 0 0 -0.697039 0 1.721351 0 0 -0.724295 0 1.706816 0 0 -0.523346 -0.678665 0 1.731047 0
104
+ O O56 1 0.73440438 0.87625450 0.43817808 1 0 -0.916314 0 1.871655 0 0 -0.92988 0 2.179975 0 0 -0.972147 0 2.167537 0 0 -0.603111 -0.901763 0 2.188216 0
105
+ O O57 1 0.23440732 0.12374505 0.06182212 1 0 -0.916352 0 1.87171 0 0 -0.929904 0 2.180005 0 0 -0.972171 0 2.167565 0 0 -0.603118 -0.901785 0 2.188245 0
106
+ O O58 1 0.26559583 0.62374452 0.93817773 1 0 -0.916308 0 1.871698 0 0 -0.92988 0 2.18002 0 0 -0.972142 0 2.167576 0 0 -0.603132 -0.901768 0 2.188259 0
107
+ O O59 1 0.76559181 0.37625501 0.56182190 1 0 -0.916355 0 1.871688 0 0 -0.929912 0 2.179994 0 0 -0.97218 0 2.167559 0 0 -0.603115 -0.901794 0 2.188233 0
108
+ O O60 1 0.73214241 0.62264030 0.44039549 1 0 -0.915969 0 1.871437 0 0 -0.929569 0 2.179483 0 0 -0.971812 0 2.167055 0 0 -0.603258 -0.901487 0 2.187722 0
109
+ O O61 1 0.23214565 0.37735998 0.05960401 1 0 -0.915953 0 1.871501 0 0 -0.92957 0 2.179572 0 0 -0.97181 0 2.167145 0 0 -0.603263 -0.901491 0 2.187812 0
110
+ O O62 1 0.26786040 0.87735945 0.94039547 1 0 -0.915964 0 1.871434 0 0 -0.929568 0 2.17949 0 0 -0.971807 0 2.16706 0 0 -0.603268 -0.901489 0 2.187728 0
111
+ O O63 1 0.76785349 0.12264008 0.55960486 1 0 -0.91597 0 1.871464 0 0 -0.92958 0 2.179528 0 0 -0.971821 0 2.167105 0 0 -0.603268 -0.901499 0 2.187767 0
qmof_database/relaxed_structures/qmof-773abcf.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH14C14N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.47063897
5
+ _cell_length_b 11.65974244
6
+ _cell_length_c 17.87860992
7
+ _cell_angle_alpha 90.00170367
8
+ _cell_angle_beta 89.99910114
9
+ _cell_angle_gamma 107.64652084
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH14C14N2O5
12
+ _chemical_formula_sum 'Mn4 H56 C56 N8 O20'
13
+ _cell_volume 1682.69980217
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.78718732 0.37333636 0.17212597 1 1.5071 4.537513 0.597218 0.922831 4.666899 2.370652 4.465
35
+ Mn Mn1 1 0.71282364 0.62666342 0.67212953 1 1.506972 4.537519 0.597215 0.92277 4.666845 2.370698 4.465
36
+ Mn Mn2 1 0.21280810 0.62664936 0.82788003 1 1.507029 4.537521 0.597171 0.922737 4.666908 2.370634 4.465
37
+ Mn Mn3 1 0.28717431 0.37333390 0.32785914 1 1.506887 4.537545 0.597153 0.92272 4.666792 2.370721 4.465
38
+ H H4 1 0.43533860 0.34055247 0.16596595 1 0.658762 0.002566 0.288829 0.384522 0.001216 0.960679 0.003
39
+ H H5 1 0.51993101 0.29857674 0.09116915 1 0.642783 0.001075 0.280738 0.366439 0.001151 0.990619 0.002
40
+ H H6 1 0.98275502 0.21080992 0.24589062 1 0.154286 0.001174 0.122419 0.096872 0.000612 1.051616 0.001
41
+ H H7 1 0.99692302 0.00382045 0.24784174 1 0.076557 0.000566 0.102804 0.104617 0.000213 1.044986 0.0
42
+ H H8 1 0.60063135 0.91352745 0.08396561 1 0.08434 0.000693 0.111667 0.124797 0.000389 1.007516 0.0
43
+ H H9 1 0.60894236 0.12793528 0.08717358 1 0.120191 0.001293 0.121051 0.093605 0.000601 1.005488 0.0
44
+ H H10 1 0.97456465 0.82894437 0.25966390 1 0.078548 0.000702 0.101893 0.103688 0.000406 1.044344 0.0
45
+ H H11 1 0.96950272 0.61553662 0.25552004 1 0.093833 0.00131 0.119165 0.088456 0.000458 1.010116 0.001
46
+ H H12 1 0.62782021 0.53871857 0.08336957 1 0.070318 0.001438 0.12102 0.083819 0.000693 1.01077 0.001
47
+ H H13 1 0.61934690 0.74567298 0.07615012 1 0.172744 0.000531 0.105549 0.126019 0.000311 1.068727 0.0
48
+ H H14 1 0.69794841 0.34881913 0.87807021 1 0.015712 0.001002 0.086918 0.091393 0.00052 1.01568 0.0
49
+ H H15 1 0.90619528 0.40105437 0.91213189 1 0.050886 0.000319 0.10064 0.118029 -0.000229 1.002351 0.0
50
+ H H16 1 0.87748972 0.59256686 0.94979001 1 0.125043 0.001034 0.106117 0.133089 0.000233 0.985165 0.001
51
+ H H17 1 0.66131068 0.54779242 0.92792121 1 0.016612 0.000623 0.092397 0.100663 6.8e-05 1.012756 0.0
52
+ H H18 1 0.06463185 0.65943019 0.66598072 1 0.658919 0.002565 0.288998 0.384621 0.001216 0.960558 0.003
53
+ H H19 1 0.98006772 0.70141798 0.59118451 1 0.642752 0.001075 0.280679 0.366315 0.001151 0.990759 0.002
54
+ H H20 1 0.51724180 0.78921165 0.74590712 1 0.15424 0.001174 0.122512 0.097051 0.00061 1.051597 0.001
55
+ H H21 1 0.50307830 0.99620058 0.74785898 1 0.076363 0.000566 0.102756 0.10456 0.000213 1.044922 0.0
56
+ H H22 1 0.89935774 0.08647348 0.58397641 1 0.084567 0.000693 0.111658 0.124843 0.000388 1.007646 0.0
57
+ H H23 1 0.89104818 0.87206675 0.58718896 1 0.120199 0.001292 0.121082 0.093638 0.0006 1.005593 0.0
58
+ H H24 1 0.52541644 0.17106635 0.75967233 1 0.078555 0.000702 0.101814 0.103635 0.000407 1.044303 0.0
59
+ H H25 1 0.53047747 0.38447828 0.75553087 1 0.093847 0.001311 0.11915 0.088395 0.000458 1.009991 0.001
60
+ H H26 1 0.87217033 0.46128683 0.58338052 1 0.070527 0.001438 0.121023 0.083759 0.000694 1.010841 0.001
61
+ H H27 1 0.88064347 0.25433121 0.57615534 1 0.172984 0.000531 0.105549 0.126042 0.000311 1.068761 0.0
62
+ H H28 1 0.80210283 0.65117765 0.37807526 1 0.015988 0.001002 0.086882 0.091347 0.00052 1.015614 0.0
63
+ H H29 1 0.59384975 0.59897793 0.41213129 1 0.051086 0.000318 0.100705 0.118074 -0.000229 1.002315 0.0
64
+ H H30 1 0.62247011 0.40743943 0.44977768 1 0.125018 0.001034 0.106118 0.133162 0.000233 0.985119 0.001
65
+ H H31 1 0.83865459 0.45217708 0.42791769 1 0.016434 0.000623 0.092461 0.100616 6.9e-05 1.012699 0.0
66
+ H H32 1 0.56463656 0.65943653 0.83403279 1 0.658871 0.002566 0.288857 0.384447 0.001216 0.960822 0.003
67
+ H H33 1 0.48005857 0.70143510 0.90882623 1 0.642546 0.001076 0.280681 0.366315 0.001151 0.990787 0.002
68
+ H H34 1 0.01726693 0.78919577 0.75410085 1 0.154213 0.001174 0.122416 0.096817 0.000611 1.051624 0.001
69
+ H H35 1 0.00311964 0.99619080 0.75214022 1 0.07673 0.000566 0.10277 0.10461 0.000213 1.045103 0.0
70
+ H H36 1 0.39934944 0.08646804 0.91604431 1 0.084147 0.000693 0.111609 0.124687 0.000388 1.007715 0.0
71
+ H H37 1 0.39102730 0.87205871 0.91284250 1 0.119778 0.001292 0.121067 0.093658 0.0006 1.005647 0.0
72
+ H H38 1 0.02542658 0.17103935 0.74034155 1 0.078418 0.000702 0.101888 0.103605 0.000406 1.044543 0.0
73
+ H H39 1 0.03046958 0.38444341 0.74447982 1 0.09424 0.001311 0.119175 0.088426 0.000458 1.010095 0.001
74
+ H H40 1 0.37215864 0.46128563 0.91662637 1 0.070514 0.001437 0.121059 0.083856 0.000694 1.010793 0.001
75
+ H H41 1 0.38066472 0.25433743 0.92384638 1 0.173017 0.000531 0.105559 0.126067 0.000311 1.068723 0.0
76
+ H H42 1 0.30214496 0.65115082 0.12193916 1 0.016866 0.001002 0.086961 0.091532 0.00052 1.015537 0.0
77
+ H H43 1 0.09387648 0.59896642 0.08789650 1 0.050775 0.000319 0.100703 0.118134 -0.000229 1.002224 0.0
78
+ H H44 1 0.12247294 0.40743115 0.05021488 1 0.124861 0.001034 0.106128 0.133118 0.000233 0.985338 0.001
79
+ H H45 1 0.33865506 0.45214492 0.07207696 1 0.017046 0.000623 0.092448 0.100554 6.9e-05 1.012773 0.0
80
+ H H46 1 0.93535136 0.34056543 0.33402977 1 0.658806 0.002565 0.288907 0.38464 0.001215 0.96053 0.003
81
+ H H47 1 0.01993477 0.29857870 0.40882374 1 0.642723 0.001075 0.280668 0.366308 0.001151 0.990815 0.002
82
+ H H48 1 0.48276706 0.21080125 0.25409218 1 0.154237 0.001175 0.122493 0.097055 0.000612 1.051744 0.001
83
+ H H49 1 0.49694261 0.00381299 0.25214087 1 0.076265 0.000566 0.102724 0.104491 0.000213 1.044918 0.0
84
+ H H50 1 0.10064710 0.91352686 0.41601618 1 0.084762 0.000693 0.111682 0.124908 0.000388 1.007668 0.0
85
+ H H51 1 0.10896447 0.12793578 0.41281425 1 0.120223 0.001292 0.121064 0.09366 0.0006 1.005607 0.0
86
+ H H52 1 0.47456367 0.82893438 0.24031074 1 0.078344 0.000702 0.101784 0.103629 0.000406 1.044357 0.0
87
+ H H53 1 0.46950505 0.61552259 0.24445332 1 0.0943 0.00131 0.119153 0.088419 0.000458 1.010073 0.001
88
+ H H54 1 0.12783227 0.53872133 0.41661262 1 0.070746 0.001438 0.121048 0.083857 0.000694 1.010608 0.001
89
+ H H55 1 0.11936636 0.74567734 0.42383613 1 0.173097 0.000531 0.105591 0.126161 0.000311 1.068721 0.0
90
+ H H56 1 0.19788549 0.34883765 0.62192795 1 0.016098 0.001002 0.086905 0.091379 0.00052 1.015606 0.0
91
+ H H57 1 0.40614924 0.40103002 0.58788031 1 0.051123 0.000318 0.100694 0.118072 -0.00023 1.002359 0.0
92
+ H H58 1 0.37755058 0.59256972 0.55022161 1 0.12485 0.001033 0.106053 0.133027 0.000233 0.985345 0.001
93
+ H H59 1 0.16135720 0.54784128 0.57207098 1 0.016779 0.000623 0.092453 0.10055 6.9e-05 1.01288 0.0
94
+ C C60 1 0.90082380 0.14276905 0.21022585 1 0.50826 0.006717 0.055231 0.105226 0.004915 3.921908 0.004
95
+ C C61 1 0.90650231 0.02492089 0.21145969 1 -0.042309 0.001764 -0.082779 -0.167901 0.001007 3.931719 0.001
96
+ C C62 1 0.79803020 0.93696081 0.16659515 1 -0.004202 0.00557 0.00857 0.095723 0.004277 3.988423 0.003
97
+ C C63 1 0.68858770 0.97570954 0.12088711 1 -0.090112 0.001278 -0.084219 -0.184998 0.000743 3.937165 0.001
98
+ C C64 1 0.69184745 0.09575963 0.12243857 1 0.490709 0.006566 0.052643 0.09801 0.004712 3.945597 0.004
99
+ C C65 1 0.79845991 0.81005992 0.16776012 1 -0.075193 0.006767 0.009168 0.099851 0.005172 3.973261 0.004
100
+ C C66 1 0.89594941 0.76904712 0.21871915 1 -0.063165 0.000893 -0.084042 -0.174847 0.000321 3.937345 0.0
101
+ C C67 1 0.89299150 0.64924028 0.21750818 1 0.507429 0.007574 0.053534 0.097596 0.005698 3.951853 0.005
102
+ C C68 1 0.70366775 0.60637798 0.12134438 1 0.474012 0.007584 0.05888 0.110374 0.005699 3.935159 0.005
103
+ C C69 1 0.70033468 0.72465616 0.11798844 1 0.009483 0.001041 -0.083027 -0.177715 0.000466 3.911225 0.0
104
+ C C70 1 0.71848594 0.35722704 0.99774954 1 1.570847 0.00788 0.210282 0.628939 0.007586 4.1482 0.007
105
+ C C71 1 0.77963457 0.40486357 0.92049657 1 0.002491 0.00385 -0.167285 -0.270701 0.002799 3.91974 0.002
106
+ C C72 1 0.78133072 0.53688167 0.91235738 1 -0.066734 0.003086 -0.162576 -0.288422 0.002033 3.908431 0.001
107
+ C C73 1 0.82475655 0.58060428 0.83275079 1 1.558154 0.025805 0.227599 0.645832 0.025172 4.099231 0.022
108
+ C C74 1 0.59916556 0.85724440 0.71024251 1 0.508912 0.006713 0.054903 0.104892 0.004912 3.921894 0.004
109
+ C C75 1 0.59348736 0.97508999 0.71147810 1 -0.044003 0.001769 -0.082814 -0.167815 0.001011 3.93141 0.001
110
+ C C76 1 0.70195923 0.06305253 0.66661028 1 -0.002916 0.005567 0.008676 0.09583 0.004276 3.988326 0.003
111
+ C C77 1 0.81140011 0.02429820 0.62089734 1 -0.089975 0.001281 -0.084266 -0.185103 0.000746 3.937228 0.001
112
+ C C78 1 0.80815187 0.90424353 0.62245294 1 0.490965 0.006563 0.052651 0.098041 0.00471 3.945144 0.004
113
+ C C79 1 0.70152904 0.18994462 0.66776652 1 -0.07488 0.006778 0.009186 0.099641 0.00518 3.973591 0.004
114
+ C C80 1 0.60403470 0.23096552 0.71872761 1 -0.063058 0.00089 -0.083882 -0.174688 0.000318 3.937162 0.0
115
+ C C81 1 0.60699148 0.35076873 0.71751557 1 0.507563 0.007581 0.05356 0.097722 0.005705 3.951622 0.005
116
+ C C82 1 0.79632459 0.39362916 0.62135234 1 0.474024 0.007593 0.058802 0.110373 0.005707 3.935062 0.005
117
+ C C83 1 0.79964934 0.27534684 0.61799466 1 0.008758 0.00104 -0.083006 -0.177617 0.000464 3.911332 0.0
118
+ C C84 1 0.78154030 0.64276560 0.49775850 1 1.570824 0.007881 0.210338 0.62903 0.007587 4.14845 0.007
119
+ C C85 1 0.72039350 0.59514611 0.42049946 1 0.002095 0.003851 -0.16726 -0.270565 0.0028 3.919397 0.002
120
+ C C86 1 0.71864973 0.46311533 0.41235326 1 -0.066224 0.003086 -0.162685 -0.288385 0.002033 3.90804 0.001
121
+ C C87 1 0.67522767 0.41940448 0.33274110 1 1.558009 0.025818 0.227556 0.645614 0.025185 4.099848 0.022
122
+ C C88 1 0.09919579 0.85723298 0.78977177 1 0.508274 0.006714 0.055219 0.105285 0.004913 3.922131 0.004
123
+ C C89 1 0.09351699 0.97508025 0.78853066 1 -0.042332 0.00177 -0.082782 -0.16788 0.001012 3.931655 0.001
124
+ C C90 1 0.20197757 0.06304498 0.83340471 1 -0.004652 0.005571 0.008635 0.095686 0.004278 3.988343 0.003
125
+ C C91 1 0.31140692 0.02428847 0.87912226 1 -0.08958 0.001281 -0.0842 -0.184757 0.000745 3.937208 0.001
126
+ C C92 1 0.30814626 0.90423921 0.87757359 1 0.491056 0.006563 0.052573 0.097773 0.00471 3.945796 0.004
127
+ C C93 1 0.20153718 0.18993470 0.83223918 1 -0.075188 0.006778 0.009193 0.099848 0.005181 3.973382 0.004
128
+ C C94 1 0.10403563 0.23094683 0.78127959 1 -0.063129 0.000892 -0.084064 -0.174811 0.000319 3.937513 0.0
129
+ C C95 1 0.10698367 0.35074873 0.78249280 1 0.507296 0.007581 0.053545 0.097675 0.005703 3.951846 0.005
130
+ C C96 1 0.29631780 0.39362130 0.87865604 1 0.473683 0.007593 0.058678 0.110112 0.005707 3.934937 0.005
131
+ C C97 1 0.29966288 0.27534730 0.88200917 1 0.009295 0.00104 -0.082996 -0.177665 0.000465 3.911294 0.0
132
+ C C98 1 0.28154122 0.64277277 0.00225479 1 1.570861 0.007878 0.210109 0.628792 0.007584 4.148616 0.007
133
+ C C99 1 0.22041801 0.59513059 0.07951391 1 0.00134 0.003851 -0.167414 -0.270971 0.0028 3.919595 0.002
134
+ C C100 1 0.21865523 0.46309294 0.08764359 1 -0.066942 0.003085 -0.162634 -0.288238 0.002033 3.908334 0.001
135
+ C C101 1 0.17522740 0.41938256 0.16725411 1 1.558353 0.025816 0.227599 0.645766 0.025186 4.099522 0.022
136
+ C C102 1 0.40084193 0.14276050 0.28975790 1 0.508892 0.006719 0.05494 0.104857 0.004916 3.922087 0.004
137
+ C C103 1 0.40652098 0.02491759 0.28852231 1 -0.043095 0.001767 -0.082653 -0.167644 0.001008 3.931511 0.001
138
+ C C104 1 0.29804670 0.93695493 0.33338398 1 -0.003734 0.005573 0.008624 0.095993 0.00428 3.988334 0.003
139
+ C C105 1 0.18860255 0.97570643 0.37909916 1 -0.0901 0.001279 -0.084276 -0.185226 0.000744 3.937255 0.001
140
+ C C106 1 0.19186192 0.09576260 0.37754692 1 0.491092 0.006567 0.052586 0.097912 0.004715 3.945238 0.004
141
+ C C107 1 0.29846972 0.81005891 0.33222215 1 -0.075262 0.006774 0.009193 0.09953 0.005177 3.9737 0.004
142
+ C C108 1 0.39595470 0.76903837 0.28125994 1 -0.062523 0.000892 -0.083836 -0.17469 0.00032 3.937202 0.0
143
+ C C109 1 0.39299649 0.64923068 0.28246918 1 0.507069 0.007581 0.053454 0.097587 0.005703 3.951911 0.005
144
+ C C110 1 0.20367865 0.60637727 0.37863801 1 0.474097 0.007589 0.058641 0.110104 0.005705 3.935013 0.005
145
+ C C111 1 0.20035304 0.72465689 0.38199457 1 0.008702 0.001042 -0.083048 -0.177686 0.000466 3.911598 0.0
146
+ C C112 1 0.21846391 0.35723647 0.50223745 1 1.570889 0.007867 0.210281 0.629033 0.007573 4.148795 0.007
147
+ C C113 1 0.27960428 0.40486178 0.57950376 1 0.001974 0.003851 -0.167338 -0.270762 0.002799 3.919308 0.002
148
+ C C114 1 0.28135638 0.53690006 0.58764548 1 -0.06667 0.003084 -0.162604 -0.288138 0.002031 3.908113 0.001
149
+ C C115 1 0.32476048 0.58060288 0.66726043 1 1.558007 0.025805 0.227704 0.64582 0.025172 4.099349 0.022
150
+ N N116 1 0.79501966 0.17882752 0.16676851 1 -1.244547 0.048626 -0.308891 -0.239405 0.033541 3.455432 0.017
151
+ N N117 1 0.79794678 0.56814959 0.16981779 1 -1.236052 0.050755 -0.31295 -0.238986 0.034721 3.506865 0.018
152
+ N N118 1 0.70496689 0.82117685 0.66678594 1 -1.244548 0.048609 -0.308665 -0.239309 0.033537 3.454545 0.017
153
+ N N119 1 0.70204294 0.43186125 0.66982606 1 -1.236911 0.050772 -0.312971 -0.239077 0.034724 3.506888 0.018
154
+ N N120 1 0.20496899 0.82116664 0.83323806 1 -1.244551 0.048627 -0.308845 -0.239381 0.033538 3.455491 0.017
155
+ N N121 1 0.20202259 0.43184350 0.83017927 1 -1.236172 0.050765 -0.312873 -0.238875 0.034724 3.506541 0.018
156
+ N N122 1 0.29504444 0.17883267 0.33321448 1 -1.244892 0.048621 -0.308655 -0.239265 0.033537 3.454773 0.017
157
+ N N123 1 0.29795462 0.56814221 0.33016261 1 -1.237069 0.050763 -0.312806 -0.238795 0.03472 3.506844 0.018
158
+ O O124 1 0.82234013 0.38531749 0.05136378 1 -1.214168 0.060257 -0.31689 -0.568166 0.043392 2.284135 0.031
159
+ O O125 1 0.56627914 0.29536848 0.00484736 1 -1.204592 0.006684 -0.332976 -0.583115 0.004135 2.164172 0.005
160
+ O O126 1 0.95497405 0.56886191 0.80335138 1 -1.212501 0.063582 -0.310536 -0.560173 0.044185 2.344926 0.027
161
+ O O127 1 0.72589083 0.62528425 0.79682596 1 -1.208304 0.064902 -0.302858 -0.566972 0.046592 2.31437 0.032
162
+ O O128 1 0.52571674 0.30890260 0.14751925 1 -1.327238 0.066949 -0.585273 -0.798947 0.049305 2.202588 0.031
163
+ O O129 1 0.67767980 0.61469167 0.55136792 1 -1.213976 0.060249 -0.316897 -0.568178 0.043392 2.284287 0.031
164
+ O O130 1 0.93374807 0.70460733 0.50485529 1 -1.204922 0.006685 -0.333048 -0.583257 0.004135 2.164253 0.005
165
+ O O131 1 0.54500662 0.43115156 0.30334511 1 -1.212185 0.063587 -0.31063 -0.560273 0.044193 2.345398 0.027
166
+ O O132 1 0.77409534 0.37473101 0.29681023 1 -1.208481 0.064912 -0.302681 -0.566823 0.046599 2.314732 0.032
167
+ O O133 1 0.97427827 0.69110052 0.64753612 1 -1.32743 0.066966 -0.585426 -0.798855 0.049318 2.20272 0.031
168
+ O O134 1 0.17766459 0.61467138 0.94865062 1 -1.213818 0.060241 -0.316715 -0.567999 0.043378 2.284094 0.031
169
+ O O135 1 0.43373621 0.70465360 0.99515641 1 -1.205038 0.006681 -0.332928 -0.583073 0.004132 2.164445 0.005
170
+ O O136 1 0.04501776 0.43114212 0.19665015 1 -1.212238 0.063591 -0.310601 -0.560208 0.044191 2.345057 0.027
171
+ O O137 1 0.27408525 0.37470393 0.20318005 1 -1.208663 0.06493 -0.302782 -0.566927 0.046603 2.314821 0.032
172
+ O O138 1 0.47426262 0.69108840 0.85247614 1 -1.32697 0.066948 -0.585251 -0.798745 0.049312 2.202859 0.031
173
+ O O139 1 0.32233900 0.38534118 0.44863697 1 -1.21409 0.060215 -0.316876 -0.568306 0.043379 2.284389 0.031
174
+ O O140 1 0.06627558 0.29536671 0.49515408 1 -1.204852 0.006674 -0.332974 -0.583067 0.004127 2.164476 0.005
175
+ O O141 1 0.45498652 0.56886401 0.69665643 1 -1.212288 0.063577 -0.310625 -0.560295 0.044187 2.345079 0.027
176
+ O O142 1 0.22586382 0.62525976 0.70318851 1 -1.208297 0.06491 -0.302846 -0.566972 0.046594 2.314577 0.032
177
+ O O143 1 0.02571239 0.30889992 0.35247212 1 -1.327104 0.06694 -0.585295 -0.798907 0.049308 2.202707 0.031
qmof_database/relaxed_structures/qmof-7ac83bb.cif ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH18C23N6(ClO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.92069363
5
+ _cell_length_b 10.90140834
6
+ _cell_length_c 15.25116218
7
+ _cell_angle_alpha 69.82053861
8
+ _cell_angle_beta 81.26583746
9
+ _cell_angle_gamma 72.71572280
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH18C23N6(ClO2)2
12
+ _chemical_formula_sum 'Zn2 H36 C46 N12 Cl4 O8'
13
+ _cell_volume 1476.00544497
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 0.63106609 0.31326897 0.39244650 1 0 0.996326 0 1.893508 0 0 0.809796 0 2.369629 0 0 0.855136 0 2.316064 0 0 0.693153 0.778059 0 2.405833 0
49
+ Zn Zn1 1 0.36893755 0.68673070 0.60755437 1 0 0.996367 0 1.893492 0 0 0.809842 0 2.369615 0 0 0.855181 0 2.316047 0 0 0.69317 0.778108 0 2.405818 0
50
+ H H2 1 0.68316387 0.50760966 0.49346908 1 0 0.110597 0 0.93446 0 0 0.121998 0 0.992168 0 0 0.12467 0 0.98903 0 0 0.140495 0.119927 0 0.994587 0
51
+ H H3 1 0.31684073 0.49239404 0.50652808 1 0 0.110817 0 0.934232 0 0 0.122025 0 0.992141 0 0 0.124692 0 0.989015 0 0 0.140541 0.119954 0 0.994558 0
52
+ H H4 1 0.74754944 0.52279738 0.21048524 1 0 0.117631 0 0.961531 0 0 0.124809 0 1.025189 0 0 0.12777 0 1.022852 0 0 0.119859 0.122563 0 1.026994 0
53
+ H H5 1 0.25245556 0.47720125 0.78951250 1 0 0.117712 0 0.961505 0 0 0.124854 0 1.025178 0 0 0.127816 0 1.022839 0 0 0.119863 0.122611 0 1.026984 0
54
+ H H6 1 0.81887727 0.74235159 0.22921031 1 0 0.118728 0 0.931484 0 0 0.135027 0 0.979386 0 0 0.137312 0 0.979117 0 0 0.128885 0.133392 0 0.979694 0
55
+ H H7 1 0.18112594 0.25765004 0.77078356 1 0 0.118669 0 0.931684 0 0 0.134972 0 0.979567 0 0 0.137258 0 0.979296 0 0 0.128851 0.133338 0 0.979873 0
56
+ H H8 1 0.69733087 0.74129994 0.47758708 1 0 0.099298 0 0.917087 0 0 0.113028 0 0.979236 0 0 0.114688 0 0.977775 0 0 0.115503 0.112211 0 0.979563 0
57
+ H H9 1 0.30266786 0.25870674 0.52240660 1 0 0.099333 0 0.91714 0 0 0.113094 0 0.979241 0 0 0.114755 0 0.97778 0 0 0.115571 0.112274 0 0.979573 0
58
+ H H10 1 0.75021462 0.84551480 0.36847520 1 0 0.07467 0 0.930362 0 0 0.087806 0 0.995051 0 0 0.08836 0 0.995267 0 0 0.10732 0.087314 0 0.994982 0
59
+ H H11 1 0.24978902 0.15448887 0.63151943 1 0 0.074717 0 0.930398 0 0 0.087828 0 0.99511 0 0 0.088386 0 0.995325 0 0 0.10731 0.087335 0 0.995045 0
60
+ H H12 1 0.00427342 0.70493749 0.39126692 1 0 0.086089 0 0.938851 0 0 0.100973 0 1.004889 0 0 0.102518 0 1.003956 0 0 0.092753 0.10034 0 1.004496 0
61
+ H H13 1 0.99572738 0.29506518 0.60873085 1 0 0.086006 0 0.938851 0 0 0.100874 0 1.004915 0 0 0.102425 0 1.003976 0 0 0.092709 0.100241 0 1.004521 0
62
+ H H14 1 0.95016426 0.59700184 0.49843652 1 0 0.076338 0 0.953737 0 0 0.095324 0 1.015065 0 0 0.095707 0 1.015975 0 0 0.092638 0.094861 0 1.014652 0
63
+ H H15 1 0.04983308 0.40299876 0.50156010 1 0 0.076322 0 0.953722 0 0 0.095311 0 1.015048 0 0 0.095693 0 1.015956 0 0 0.092613 0.094846 0 1.014636 0
64
+ H H16 1 0.87346052 0.78310840 0.56694870 1 0 0.072974 0 0.92815 0 0 0.085863 0 0.994642 0 0 0.086482 0 0.994584 0 0 0.108001 0.085344 0 0.994677 0
65
+ H H17 1 0.12653736 0.21689019 0.43304969 1 0 0.072967 0 0.928108 0 0 0.085831 0 0.994625 0 0 0.086446 0 0.994569 0 0 0.108 0.08531 0 0.99466 0
66
+ H H18 1 0.05390658 0.76092561 0.52316640 1 0 0.099364 0 0.95011 0 0 0.110427 0 1.016422 0 0 0.111783 0 1.016006 0 0 0.112064 0.109025 0 1.01692 0
67
+ H H19 1 0.94609224 0.23907303 0.47683517 1 0 0.099363 0 0.950113 0 0 0.110443 0 1.016396 0 0 0.111798 0 1.015979 0 0 0.112059 0.109039 0 1.016895 0
68
+ H H20 1 0.71659085 0.00988806 0.51889786 1 0 0.085855 0 0.983342 0 0 0.088306 0 1.062043 0 0 0.091347 0 1.058054 0 0 0.122966 0.08595 0 1.064979 0
69
+ H H21 1 0.28340745 0.99011258 0.48110130 1 0 0.085854 0 0.983354 0 0 0.088317 0 1.062043 0 0 0.091359 0 1.058052 0 0 0.12296 0.08596 0 1.064979 0
70
+ H H22 1 0.91660217 0.20423737 0.26621085 1 0 0.11473 0 0.931673 0 0 0.129791 0 0.979832 0 0 0.131933 0 0.979309 0 0 0.126638 0.128273 0 0.980207 0
71
+ H H23 1 0.08340234 0.79575925 0.73378939 1 0 0.114775 0 0.931676 0 0 0.129829 0 0.979842 0 0 0.131969 0 0.97932 0 0 0.126653 0.128314 0 0.980217 0
72
+ H H24 1 0.07771534 0.93496910 0.33860619 1 0 0.128644 0 0.955384 0 0 0.138228 0 1.013231 0 0 0.141145 0 1.012185 0 0 0.125255 0.136192 0 1.013915 0
73
+ H H25 1 0.92228708 0.06502754 0.66139687 1 0 0.128649 0 0.955345 0 0 0.138232 0 1.013195 0 0 0.141148 0 1.012148 0 0 0.12525 0.136196 0 1.013878 0
74
+ H H26 1 0.00798790 0.51944161 0.15855478 1 0 0.114191 0 0.98004 0 0 0.114789 0 1.057784 0 0 0.118901 0 1.054826 0 0 0.103186 0.112031 0 1.059986 0
75
+ H H27 1 0.99201330 0.48055199 0.84145046 1 0 0.11422 0 0.980027 0 0 0.114837 0 1.057721 0 0 0.118948 0 1.054765 0 0 0.103202 0.112081 0 1.059927 0
76
+ H H28 1 0.33528772 0.39713443 0.96206093 1 0 0.113066 0 0.94282 0 0 0.119341 0 1.011612 0 0 0.123105 0 1.008906 0 0 0.108314 0.116387 0 1.013691 0
77
+ H H29 1 0.66471195 0.60286829 0.03794217 1 0 0.11305 0 0.942753 0 0 0.119321 0 1.011548 0 0 0.123086 0 1.008839 0 0 0.108286 0.116365 0 1.013626 0
78
+ H H30 1 0.51745326 0.35454004 0.07495664 1 0 0.108565 0 0.936763 0 0 0.119071 0 0.993031 0 0 0.122346 0 0.991361 0 0 0.108419 0.11671 0 0.994192 0
79
+ H H31 1 0.48254735 0.64546672 0.92504340 1 0 0.108609 0 0.936742 0 0 0.119108 0 0.993017 0 0 0.122397 0 0.991328 0 0 0.108436 0.116748 0 0.994177 0
80
+ H H32 1 0.49987314 0.92417242 0.86210200 1 0 0.12262 0 0.956936 0 0 0.125276 0 1.028604 0 0 0.129365 0 1.025571 0 0 0.107177 0.122061 0 1.031368 0
81
+ H H33 1 0.50012629 0.07582417 0.13789806 1 0 0.122615 0 0.956997 0 0 0.125256 0 1.028683 0 0 0.129344 0 1.025654 0 0 0.107169 0.122039 0 1.031444 0
82
+ H H34 1 0.57243957 0.28179361 0.88555072 1 0 0.110721 0 0.932789 0 0 0.121725 0 0.991343 0 0 0.124832 0 0.989929 0 0 0.109919 0.119314 0 0.992698 0
83
+ H H35 1 0.42755573 0.71820298 0.11445233 1 0 0.110736 0 0.932823 0 0 0.121737 0 0.991384 0 0 0.124844 0 0.989973 0 0 0.109919 0.119327 0 0.992738 0
84
+ H H36 1 0.63098428 0.35966451 0.71286300 1 0 0.09899 0 0.963978 0 0 0.103966 0 1.033864 0 0 0.107056 0 1.032391 0 0 0.098929 0.10199 0 1.034361 0
85
+ H H37 1 0.36900960 0.64033716 0.28713893 1 0 0.098979 0 0.964007 0 0 0.103954 0 1.033905 0 0 0.107054 0 1.032401 0 0 0.098922 0.101978 0 1.034403 0
86
+ C C38 1 0.70923884 0.54025790 0.41897192 1 0 0.183451 0 3.633942 0 0 0.118604 0 3.89912 0 0 0.133802 0 3.910086 0 0 0.145924 0.108412 0 3.89179 0
87
+ C C39 1 0.29076677 0.45974581 0.58102516 1 0 0.18315 0 3.633723 0 0 0.118476 0 3.898905 0 0 0.133672 0 3.909874 0 0 0.145841 0.108283 0 3.891572 0
88
+ C C40 1 0.74659119 0.55231815 0.27157689 1 0 -0.000599 0 3.746166 0 0 -0.033616 0 4.012439 0 0 -0.032778 0 4.034371 0 0 -0.003028 -0.033916 0 3.997088 0
89
+ C C41 1 0.25341096 0.44768349 0.72841904 1 0 -0.000676 0 3.746213 0 0 -0.033656 0 4.012522 0 0 -0.032817 0 4.034451 0 0 -0.003041 -0.033958 0 3.997175 0
90
+ C C42 1 0.78061900 0.66072977 0.28009914 1 0 -0.067043 0 3.688502 0 0 -0.1118 0 3.952688 0 0 -0.111564 0 3.974294 0 0 0.000242 -0.111962 0 3.937977 0
91
+ C C43 1 0.21938447 0.33927086 0.71989627 1 0 -0.066964 0 3.688625 0 0 -0.111726 0 3.9528 0 0 -0.111489 0 3.974404 0 0 0.000311 -0.111889 0 3.938088 0
92
+ C C44 1 0.77617401 0.74264364 0.41857403 1 0 -0.00933 0 3.631714 0 0 -0.072487 0 3.897515 0 0 -0.068158 0 3.907908 0 0 -0.055484 -0.075256 0 3.889628 0
93
+ C C45 1 0.22382729 0.25736104 0.58142122 1 0 -0.009505 0 3.631901 0 0 -0.072664 0 3.897678 0 0 -0.06834 0 3.908083 0 0 -0.055557 -0.075427 0 3.889771 0
94
+ C C46 1 0.92609487 0.70167205 0.45083790 1 0 -0.149508 0 3.681612 0 0 -0.197568 0 3.950735 0 0 -0.199407 0 3.963293 0 0 -0.164227 -0.196124 0 3.941357 0
95
+ C C47 1 0.07390493 0.29833061 0.54915930 1 0 -0.149388 0 3.681604 0 0 -0.197441 0 3.950689 0 0 -0.199285 0 3.963258 0 0 -0.164169 -0.195995 0 3.941313 0
96
+ C C48 1 0.94426735 0.79109416 0.50363547 1 0 -0.003283 0 3.616289 0 0 -0.065325 0 3.873602 0 0 -0.061718 0 3.885304 0 0 -0.054948 -0.067349 0 3.865575 0
97
+ C C49 1 0.05572991 0.20890649 0.49636509 1 0 -0.003281 0 3.616346 0 0 -0.065292 0 3.873593 0 0 -0.061686 0 3.885317 0 0 -0.054928 -0.067323 0 3.865572 0
98
+ C C50 1 0.79181954 0.02832819 0.45943206 1 0 0.163747 0 3.665615 0 0 0.100462 0 3.933283 0 0 0.113975 0 3.946177 0 0 0.140952 0.091939 0 3.924165 0
99
+ C C51 1 0.20818181 0.97167247 0.54056747 1 0 0.163777 0 3.665614 0 0 0.10047 0 3.933282 0 0 0.113988 0 3.94617 0 0 0.140972 0.091947 0 3.92416 0
100
+ C C52 1 0.89947450 0.12411035 0.32930978 1 0 0.002449 0 3.746778 0 0 -0.030666 0 4.007648 0 0 -0.029177 0 4.028383 0 0 0.002049 -0.031542 0 3.993439 0
101
+ C C53 1 0.10052870 0.87588729 0.67069099 1 0 0.002335 0 3.746771 0 0 -0.03078 0 4.007641 0 0 -0.029293 0 4.028376 0 0 0.001993 -0.031662 0 3.993439 0
102
+ C C54 1 0.97928668 0.99236965 0.36335699 1 0 -0.067568 0 3.656015 0 0 -0.107694 0 3.911562 0 0 -0.107119 0 3.931597 0 0 0.000794 -0.108127 0 3.898188 0
103
+ C C55 1 0.02071524 0.00762897 0.63664233 1 0 -0.067516 0 3.655982 0 0 -0.107642 0 3.911527 0 0 -0.107063 0 3.931562 0 0 0.000825 -0.108074 0 3.898155 0
104
+ C C56 1 0.36686684 0.40896896 0.18003883 1 0 -0.098094 0 3.70077 0 0 -0.086087 0 3.938314 0 0 -0.094115 0 3.96174 0 0 -0.01409 -0.082253 0 3.923764 0
105
+ C C57 1 0.63313388 0.59103375 0.81996287 1 0 -0.098217 0 3.700822 0 0 -0.086132 0 3.938251 0 0 -0.094153 0 3.961681 0 0 -0.014121 -0.082294 0 3.923704 0
106
+ C C58 1 0.22139547 0.45706999 0.20238524 1 0 0.133692 0 3.760121 0 0 0.140728 0 4.021013 0 0 0.144701 0 4.042731 0 0 0.019193 0.138567 0 4.006595 0
107
+ C C59 1 0.77860507 0.54292969 0.79761788 1 0 0.133796 0 3.760109 0 0 0.140843 0 4.020934 0 0 0.144814 0 4.042653 0 0 0.019249 0.138681 0 4.00652 0
108
+ C C60 1 0.11956428 0.48148469 0.14087658 1 0 -0.19613 0 3.721165 0 0 -0.224112 0 3.964322 0 0 -0.228271 0 3.984782 0 0 -0.094523 -0.222828 0 3.95179 0
109
+ C C61 1 0.88043591 0.51850890 0.85912809 1 0 -0.196138 0 3.721221 0 0 -0.224115 0 3.964377 0 0 -0.228282 0 3.98484 0 0 -0.09452 -0.22284 0 3.951853 0
110
+ C C62 1 0.16068823 0.45818298 0.05443786 1 0 0.176918 0 3.812516 0 0 0.184741 0 4.058814 0 0 0.185384 0 4.08308 0 0 0.088332 0.184471 0 4.042081 0
111
+ C C63 1 0.83931111 0.54181365 0.94556614 1 0 0.176821 0 3.812614 0 0 0.184584 0 4.058997 0 0 0.185229 0 4.083263 0 0 0.088303 0.184322 0 4.042262 0
112
+ C C64 1 0.30458021 0.41203522 0.03010191 1 0 -0.111193 0 3.697016 0 0 -0.1396 0 3.954661 0 0 -0.142557 0 3.974558 0 0 -0.077475 -0.136009 0 3.93937 0
113
+ C C65 1 0.69541904 0.58796546 0.96990043 1 0 -0.111073 0 3.696912 0 0 -0.139456 0 3.954565 0 0 -0.142417 0 3.974469 0 0 -0.077429 -0.135865 0 3.939269 0
114
+ C C66 1 0.40487593 0.38867471 0.09247371 1 0 -0.057125 0 3.736526 0 0 -0.07857 0 3.987905 0 0 -0.079604 0 4.010054 0 0 -0.07951 -0.077624 0 3.972534 0
115
+ C C67 1 0.59512434 0.61132598 0.90752854 1 0 -0.057202 0 3.736542 0 0 -0.078664 0 3.987896 0 0 -0.079718 0 4.010045 0 0 -0.079527 -0.077722 0 3.972527 0
116
+ C C68 1 0.48542611 0.37837482 0.24179259 1 0 0.630592 0 3.949588 0 0 0.582057 0 4.247502 0 0 0.615654 0 4.241142 0 0 0.189739 0.559731 0 4.250083 0
117
+ C C69 1 0.51457198 0.62162280 0.75820930 1 0 0.630691 0 3.949589 0 0 0.582116 0 4.24751 0 0 0.615715 0 4.241148 0 0 0.189788 0.55979 0 4.250096 0
118
+ C C70 1 0.59248323 0.19001599 0.68956964 1 0 -0.094209 0 3.707023 0 0 -0.081875 0 3.946783 0 0 -0.087977 0 3.967213 0 0 -0.014973 -0.078299 0 3.933757 0
119
+ C C71 1 0.40751269 0.80998569 0.31043210 1 0 -0.094118 0 3.707054 0 0 -0.081811 0 3.946795 0 0 -0.087904 0 3.967214 0 0 -0.01494 -0.078233 0 3.93377 0
120
+ C C72 1 0.55349645 0.06763616 0.73269660 1 0 0.125534 0 3.776731 0 0 0.12977 0 4.04437 0 0 0.133347 0 4.065825 0 0 0.015345 0.127231 0 4.030024 0
121
+ C C73 1 0.44650035 0.93236246 0.26730451 1 0 0.125476 0 3.776742 0 0 0.129764 0 4.04432 0 0 0.133339 0 4.065775 0 0 0.015331 0.127221 0 4.029978 0
122
+ C C74 1 0.52559681 0.02082421 0.82866620 1 0 -0.19255 0 3.715094 0 0 -0.220467 0 3.960417 0 0 -0.224321 0 3.980977 0 0 -0.092289 -0.218006 0 3.947076 0
123
+ C C75 1 0.47440232 0.97917339 0.17133429 1 0 -0.19262 0 3.714955 0 0 -0.22052 0 3.960337 0 0 -0.224377 0 3.980898 0 0 -0.092315 -0.218055 0 3.946992 0
124
+ C C76 1 0.53332374 0.09853537 0.88367693 1 0 0.170304 0 3.834543 0 0 0.176919 0 4.084198 0 0 0.177 0 4.108739 0 0 0.084485 0.176856 0 4.067611 0
125
+ C C77 1 0.46667335 0.90146223 0.11632375 1 0 0.170463 0 3.834438 0 0 0.176994 0 4.084247 0 0 0.177075 0 4.108788 0 0 0.084552 0.176932 0 4.067659 0
126
+ C C78 1 0.56813202 0.22248836 0.84176563 1 0 -0.118954 0 3.712378 0 0 -0.144907 0 3.965576 0 0 -0.147952 0 3.986407 0 0 -0.08062 -0.142845 0 3.951791 0
127
+ C C79 1 0.43186476 0.77751027 0.15823613 1 0 -0.119108 0 3.712544 0 0 -0.145037 0 3.965775 0 0 -0.148085 0 3.986609 0 0 -0.080655 -0.142976 0 3.95199 0
128
+ C C80 1 0.59932582 0.26578662 0.74603280 1 0 -0.053015 0 3.738969 0 0 -0.07525 0 3.991853 0 0 -0.075602 0 4.012431 0 0 -0.082647 -0.075153 0 3.978098 0
129
+ C C81 1 0.40067067 0.73421302 0.25396939 1 0 -0.052979 0 3.739079 0 0 -0.075208 0 3.991941 0 0 -0.07556 0 4.012526 0 0 -0.082645 -0.075111 0 3.978187 0
130
+ C C82 1 0.63695360 0.24168698 0.58777995 1 0 0.637896 0 3.95259 0 0 0.58713 0 4.253546 0 0 0.621075 0 4.245428 0 0 0.197595 0.563944 0 4.258615 0
131
+ C C83 1 0.36304262 0.75831367 0.41222136 1 0 0.638024 0 3.952523 0 0 0.587302 0 4.253418 0 0 0.621244 0 4.2453 0 0 0.197699 0.564118 0 4.258487 0
132
+ N N84 1 0.75561842 0.65169076 0.37356793 1 0 -0.052774 0 3.575974 0 0 0.041164 0 3.798472 0 0 0.026465 0 3.825214 0 0 -0.240761 0.050678 0 3.780421 0
133
+ N N85 1 0.24438391 0.34831392 0.62642657 1 0 -0.052625 0 3.575713 0 0 0.04131 0 3.798163 0 0 0.026613 0 3.824909 0 0 -0.240748 0.050826 0 3.780108 0
134
+ N N86 1 0.70244844 0.47772515 0.35905950 1 0 -0.38912 0 3.32866 0 0 -0.30512 0 3.630304 0 0 -0.3255 0 3.642014 0 0 -0.362157 -0.291364 0 3.621797 0
135
+ N N87 1 0.29755903 0.52227553 0.64093882 1 0 -0.389161 0 3.328781 0 0 -0.305178 0 3.630379 0 0 -0.325551 0 3.642076 0 0 -0.362176 -0.291426 0 3.621879 0
136
+ N N88 1 0.90925822 0.93378060 0.44589111 1 0 -0.054932 0 3.567127 0 0 0.041864 0 3.781874 0 0 0.027294 0 3.809198 0 0 -0.241159 0.051297 0 3.763465 0
137
+ N N89 1 0.09074110 0.06622004 0.55410795 1 0 -0.054963 0 3.567203 0 0 0.041829 0 3.781944 0 0 0.027255 0 3.809264 0 0 -0.241179 0.051266 0 3.763533 0
138
+ N N90 1 0.78310169 0.14503755 0.39014947 1 0 -0.384057 0 3.337789 0 0 -0.303664 0 3.639572 0 0 -0.323243 0 3.651445 0 0 -0.361469 -0.290549 0 3.631037 0
139
+ N N91 1 0.21690096 0.85496209 0.60984953 1 0 -0.384035 0 3.337854 0 0 -0.303622 0 3.639622 0 0 -0.323203 0 3.651495 0 0 -0.361432 -0.2905 0 3.631083 0
140
+ N N92 1 0.06462188 0.48014602 0.98765233 1 0 -0.145871 0 2.981238 0 0 -0.123945 0 3.258122 0 0 -0.12196 0 3.262975 0 0 -0.146832 -0.125381 0 3.254856 0
141
+ N N93 1 0.93537774 0.51984960 0.01235255 1 0 -0.145607 0 2.981121 0 0 -0.12365 0 3.257992 0 0 -0.121663 0 3.262844 0 0 -0.146627 -0.125088 0 3.254723 0
142
+ N N94 1 0.50972710 0.05869288 0.98167963 1 0 -0.150442 0 3.002297 0 0 -0.128407 0 3.280291 0 0 -0.126169 0 3.285208 0 0 -0.149567 -0.129961 0 3.276974 0
143
+ N N95 1 0.49027028 0.94130370 0.01832128 1 0 -0.15043 0 3.00232 0 0 -0.128384 0 3.280358 0 0 -0.12614 0 3.28527 0 0 -0.149573 -0.129938 0 3.277042 0
144
+ Cl Cl96 1 0.16006317 0.49548115 0.30555164 1 0 -0.082223 0 1.375845 0 0 -0.064567 0 1.609593 0 0 -0.066781 0 1.603523 0 0 0.010927 -0.062884 0 1.613237 0
145
+ Cl Cl97 1 0.83993825 0.50452259 0.69445105 1 0 -0.082292 0 1.375849 0 0 -0.064645 0 1.609587 0 0 -0.066861 0 1.603519 0 0 0.010874 -0.062958 0 1.613232 0
146
+ Cl Cl98 1 0.54578153 0.96472712 0.66889640 1 0 -0.075531 0 1.344609 0 0 -0.055504 0 1.567923 0 0 -0.057946 0 1.56212 0 0 0.013315 -0.053747 0 1.571427 0
147
+ Cl Cl99 1 0.45421806 0.03527251 0.33110354 1 0 -0.075481 0 1.344606 0 0 -0.055476 0 1.5679 0 0 -0.057918 0 1.5621 0 0 0.013337 -0.053718 0 1.571406 0
148
+ O O100 1 0.45560987 0.34445435 0.33131075 1 0 -0.649798 0 2.051583 0 0 -0.583802 0 2.325565 0 0 -0.611517 0 2.310208 0 0 -0.346128 -0.564339 0 2.334228 0
149
+ O O101 1 0.54439196 0.65554432 0.66869251 1 0 -0.649804 0 2.051577 0 0 -0.58382 0 2.325604 0 0 -0.61153 0 2.310225 0 0 -0.346144 -0.564356 0 2.334266 0
150
+ O O102 1 0.60574744 0.38494656 0.20458958 1 0 -0.610908 0 1.886002 0 0 -0.566165 0 2.104093 0 0 -0.589518 0 2.09578 0 0 -0.326079 -0.549152 0 2.10866 0
151
+ O O103 1 0.39425509 0.61504602 0.79541447 1 0 -0.61093 0 1.886083 0 0 -0.566175 0 2.104181 0 0 -0.589531 0 2.095869 0 0 -0.326088 -0.54916 0 2.108751 0
152
+ O O104 1 0.55321938 0.25344182 0.52667079 1 0 -0.644914 0 2.051858 0 0 -0.576252 0 2.323813 0 0 -0.604687 0 2.309827 0 0 -0.32828 -0.556248 0 2.332058 0
153
+ O O105 1 0.44678136 0.74655376 0.47332940 1 0 -0.645019 0 2.051853 0 0 -0.576358 0 2.32378 0 0 -0.604795 0 2.309789 0 0 -0.328326 -0.556359 0 2.332032 0
154
+ O O106 1 0.75263408 0.27203041 0.56955765 1 0 -0.614945 0 1.953177 0 0 -0.57168 0 2.188305 0 0 -0.595659 0 2.181051 0 0 -0.314242 -0.554301 0 2.191561 0
155
+ O O107 1 0.24735863 0.72797533 0.43044533 1 0 -0.615024 0 1.953187 0 0 -0.571757 0 2.188277 0 0 -0.595735 0 2.181022 0 0 -0.314293 -0.554376 0 2.191535 0
qmof_database/relaxed_structures/qmof-7ad6610.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zr3H2C24(Cl3O4)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.03950061
5
+ _cell_length_b 15.03956945
6
+ _cell_length_c 15.03949780
7
+ _cell_angle_alpha 59.99982347
8
+ _cell_angle_beta 60.00031167
9
+ _cell_angle_gamma 59.99981231
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zr3H2C24(Cl3O4)4
12
+ _chemical_formula_sum 'Zr6 H4 C48 Cl24 O32'
13
+ _cell_volume 2405.39820884
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zr Zr0 1 0.88219464 0.88219123 0.61780636 1 2.630185 0 1.620117 2.390497 0 2.704022 0
35
+ Zr Zr1 1 0.11781085 0.11780740 0.38219186 1 2.630285 0 1.620089 2.390419 0 2.704052 0
36
+ Zr Zr2 1 0.11780223 0.88220045 0.61780047 1 2.631367 0 1.620125 2.390616 0 2.704085 0
37
+ Zr Zr3 1 0.88220271 0.11779895 0.38219672 1 2.630378 0 1.620157 2.390621 0 2.704055 0
38
+ Zr Zr4 1 0.11780939 0.88219128 0.38219003 1 2.630169 0 1.620064 2.390372 0 2.704075 0
39
+ Zr Zr5 1 0.88219438 0.11780829 0.61780896 1 2.630156 0 1.620049 2.39041 0 2.704069 0
40
+ H H6 1 0.09248337 0.72254970 0.59248152 1 0.6337 0 0.331606 0.424866 0 0.853242 0
41
+ H H7 1 0.09248757 0.09248191 0.22254816 1 0.617243 0 0.331601 0.424892 0 0.853219 0
42
+ H H8 1 0.09248383 0.09248656 0.59248057 1 0.604269 0 0.331615 0.424907 0 0.853148 0
43
+ H H9 1 0.72255032 0.09248236 0.59248569 1 0.59117 0 0.331586 0.424848 0 0.853254 0
44
+ C C10 1 0.99735409 0.70179296 0.49734850 1 1.600583 0 0.23842 0.664534 0 4.051016 0
45
+ C C11 1 0.30350599 0.99735129 0.20179181 1 1.58993 0 0.238355 0.664467 0 4.051031 0
46
+ C C12 1 0.99735438 0.30350504 0.49734902 1 1.600927 0 0.2384 0.66452 0 4.051056 0
47
+ C C13 1 0.70179449 0.99735142 0.80350475 1 1.589938 0 0.238469 0.664635 0 4.050936 0
48
+ C C14 1 0.99735636 0.70178961 0.80350283 1 1.589953 0 0.238375 0.664517 0 4.05098 0
49
+ C C15 1 0.70179251 0.99735240 0.49735168 1 1.600525 0 0.238398 0.664528 0 4.050968 0
50
+ C C16 1 0.99735445 0.30350531 0.20178852 1 1.589936 0 0.238375 0.664547 0 4.050987 0
51
+ C C17 1 0.30350607 0.99735250 0.49735312 1 1.601065 0 0.238384 0.664529 0 4.051 0
52
+ C C18 1 0.30350571 0.70179033 0.49735205 1 1.590422 0 0.238391 0.664579 0 4.050979 0
53
+ C C19 1 0.99735721 0.99735228 0.80350209 1 1.600915 0 0.238409 0.664637 0 4.050902 0
54
+ C C20 1 0.70179127 0.30350512 0.49735195 1 1.589941 0 0.238388 0.664578 0 4.050918 0
55
+ C C21 1 0.99735635 0.99735325 0.20178776 1 1.600505 0 0.238404 0.664621 0 4.050836 0
56
+ C C22 1 0.99831552 0.40437865 0.49831189 1 -0.01867 0 -0.015688 -0.128327 0 3.848439 0
57
+ C C23 1 0.99831575 0.59899493 0.49831157 1 0.030703 0 -0.015655 -0.128251 0 3.848349 0
58
+ C C24 1 0.07893249 0.45380700 0.41900549 1 0.203095 0 0.013331 0.074155 0 3.995414 0
59
+ C C25 1 0.91900795 0.54825573 0.57892846 1 0.101889 0 0.013323 0.074106 0 3.995216 0
60
+ C C26 1 0.07893343 0.54825485 0.41900481 1 0.101902 0 0.013321 0.074121 0 3.995388 0
61
+ C C27 1 0.91900900 0.45380721 0.57892865 1 0.202584 0 0.01334 0.074158 0 3.995198 0
62
+ C C28 1 0.40437862 0.99831416 0.09899371 1 0.028686 0 -0.015692 -0.128344 0 3.848331 0
63
+ C C29 1 0.59899564 0.99831354 0.90437893 1 0.028609 0 -0.015663 -0.128306 0 3.848408 0
64
+ C C30 1 0.45380746 0.07893153 0.04825521 1 0.086425 0 0.013324 0.074176 0 3.995294 0
65
+ C C31 1 0.54825628 0.91900685 0.95380696 1 0.16794 0 0.013304 0.074112 0 3.995285 0
66
+ C C32 1 0.54825655 0.07893208 0.95380639 1 0.173181 0 0.013333 0.074134 0 3.995455 0
67
+ C C33 1 0.45380851 0.91900629 0.04825529 1 0.081137 0 0.013318 0.074158 0 3.995232 0
68
+ C C34 1 0.99831571 0.99831512 0.90437805 1 -0.018781 0 -0.015672 -0.128273 0 3.848289 0
69
+ C C35 1 0.99832033 0.99831156 0.09899167 1 0.030615 0 -0.015687 -0.12822 0 3.848288 0
70
+ C C36 1 0.91900838 0.07893299 0.95380613 1 0.137917 0 0.013336 0.074139 0 3.995383 0
71
+ C C37 1 0.07893508 0.91900627 0.04825319 1 0.102 0 0.013316 0.074043 0 3.995579 0
72
+ C C38 1 0.91900965 0.07893238 0.04825320 1 0.166996 0 0.013331 0.074069 0 3.995299 0
73
+ C C39 1 0.07893447 0.91900622 0.95380612 1 0.203116 0 0.013334 0.07416 0 3.995501 0
74
+ C C40 1 0.40438090 0.59899375 0.49831054 1 0.028472 0 -0.015741 -0.12839 0 3.84842 0
75
+ C C41 1 0.59899404 0.40437966 0.49831566 1 0.028637 0 -0.015716 -0.128318 0 3.848426 0
76
+ C C42 1 0.45381001 0.54825403 0.41900461 1 0.08124 0 0.013327 0.074171 0 3.995519 0
77
+ C C43 1 0.54825644 0.45380690 0.57893229 1 0.172935 0 0.013334 0.07414 0 3.99554 0
78
+ C C44 1 0.54825563 0.45380630 0.41900634 1 0.1679 0 0.01333 0.074107 0 3.995426 0
79
+ C C45 1 0.45380829 0.54825475 0.57893052 1 0.086264 0 0.01335 0.074215 0 3.995293 0
80
+ C C46 1 0.99831739 0.40438039 0.09899232 1 0.02879 0 -0.015703 -0.128279 0 3.848421 0
81
+ C C47 1 0.99831499 0.59899291 0.90437802 1 0.028769 0 -0.015681 -0.128248 0 3.848338 0
82
+ C C48 1 0.91900865 0.45380801 0.04825398 1 0.081514 0 0.013327 0.074114 0 3.99528 0
83
+ C C49 1 0.07893429 0.54825586 0.95380591 1 0.172714 0 0.013317 0.074104 0 3.995444 0
84
+ C C50 1 0.91900845 0.54825526 0.95380569 1 0.16787 0 0.013318 0.07411 0 3.995373 0
85
+ C C51 1 0.07893384 0.45380795 0.04825471 1 0.086543 0 0.013337 0.074132 0 3.995584 0
86
+ C C52 1 0.40438229 0.99831530 0.49831057 1 -0.018898 0 -0.015778 -0.128358 0 3.848474 0
87
+ C C53 1 0.59899538 0.99831189 0.49831474 1 0.030705 0 -0.015683 -0.128305 0 3.848393 0
88
+ C C54 1 0.45380900 0.91900697 0.57893077 1 0.138766 0 0.013383 0.074196 0 3.995396 0
89
+ C C55 1 0.54825678 0.07893083 0.41900687 1 0.166302 0 0.013341 0.074133 0 3.99535 0
90
+ C C56 1 0.54825585 0.91900472 0.57893308 1 0.166213 0 0.013341 0.074157 0 3.995523 0
91
+ C C57 1 0.45381006 0.07893055 0.41900451 1 0.138446 0 0.013336 0.07415 0 3.995551 0
92
+ Cl Cl58 1 0.18262440 0.40336812 0.31777677 1 -0.14274 0 0.013514 -0.028129 0 1.86967 0
93
+ Cl Cl59 1 0.81777713 0.59623397 0.68261854 1 -0.136702 0 0.013501 -0.028133 0 1.869596 0
94
+ Cl Cl60 1 0.18262402 0.59623241 0.31777656 1 -0.136793 0 0.013498 -0.028149 0 1.869697 0
95
+ Cl Cl61 1 0.81778032 0.40336850 0.68261956 1 -0.136362 0 0.013489 -0.028143 0 1.869559 0
96
+ Cl Cl62 1 0.40336955 0.18262179 0.09623204 1 -0.131213 0 0.013506 -0.028143 0 1.869686 0
97
+ Cl Cl63 1 0.59623497 0.81777644 0.90336933 1 -0.123049 0 0.013504 -0.028126 0 1.869633 0
98
+ Cl Cl64 1 0.59623309 0.18262172 0.90336774 1 -0.128216 0 0.013515 -0.028119 0 1.869726 0
99
+ Cl Cl65 1 0.40337088 0.81777729 0.09623259 1 -0.126204 0 0.013487 -0.028163 0 1.869647 0
100
+ Cl Cl66 1 0.81777979 0.18261871 0.90336689 1 -0.142629 0 0.013516 -0.028107 0 1.869686 0
101
+ Cl Cl67 1 0.18262266 0.81777689 0.09623480 1 -0.143068 0 0.013508 -0.028101 0 1.869723 0
102
+ Cl Cl68 1 0.81777669 0.18262341 0.09622910 1 -0.136908 0 0.013488 -0.028128 0 1.869603 0
103
+ Cl Cl69 1 0.18262454 0.81777362 0.90337156 1 -0.142802 0 0.013487 -0.02816 0 1.86968 0
104
+ Cl Cl70 1 0.40336897 0.59623486 0.31777719 1 -0.123126 0 0.013496 -0.028156 0 1.869715 0
105
+ Cl Cl71 1 0.59623624 0.40336749 0.68261855 1 -0.121966 0 0.013504 -0.028132 0 1.869739 0
106
+ Cl Cl72 1 0.59623258 0.40337002 0.31777526 1 -0.132378 0 0.013502 -0.028125 0 1.869677 0
107
+ Cl Cl73 1 0.40337357 0.59623193 0.68262076 1 -0.131172 0 0.013514 -0.02814 0 1.869634 0
108
+ Cl Cl74 1 0.81777739 0.40337125 0.09622918 1 -0.126514 0 0.013495 -0.028124 0 1.869561 0
109
+ Cl Cl75 1 0.18262513 0.59623051 0.90337066 1 -0.137488 0 0.013498 -0.028137 0 1.869701 0
110
+ Cl Cl76 1 0.81778113 0.59623451 0.90336451 1 -0.116969 0 0.013507 -0.028116 0 1.869663 0
111
+ Cl Cl77 1 0.18262100 0.40336819 0.09623559 1 -0.128182 0 0.013507 -0.028123 0 1.869773 0
112
+ Cl Cl78 1 0.40337208 0.81777681 0.68262324 1 -0.136491 0 0.01348 -0.028161 0 1.869622 0
113
+ Cl Cl79 1 0.59623280 0.18262311 0.31777495 1 -0.142954 0 0.013504 -0.028128 0 1.869633 0
114
+ Cl Cl80 1 0.59623651 0.81777746 0.68262115 1 -0.142856 0 0.013504 -0.028141 0 1.869736 0
115
+ Cl Cl81 1 0.40336995 0.18261871 0.31777596 1 -0.136395 0 0.013509 -0.028155 0 1.869759 0
116
+ O O82 1 0.92280253 0.74207849 0.57177494 1 -1.169982 0 -0.352037 -0.613847 0 2.367393 0
117
+ O O83 1 0.26334630 0.07177612 0.24207860 1 -1.165125 0 -0.352031 -0.613822 0 2.367398 0
118
+ O O84 1 0.07178024 0.26334491 0.42279762 1 -1.172077 0 -0.352033 -0.613841 0 2.367422 0
119
+ O O85 1 0.74208030 0.92280012 0.76334452 1 -1.164035 0 -0.352042 -0.613857 0 2.367394 0
120
+ O O86 1 0.07178096 0.74207572 0.76334437 1 -1.165293 0 -0.352022 -0.613878 0 2.367362 0
121
+ O O87 1 0.74207832 0.07177661 0.42279861 1 -1.170107 0 -0.352019 -0.613871 0 2.367379 0
122
+ O O88 1 0.92280234 0.26334678 0.24207327 1 -1.163842 0 -0.352018 -0.61387 0 2.367373 0
123
+ O O89 1 0.26334769 0.92280048 0.57177707 1 -1.172064 0 -0.352012 -0.613862 0 2.367396 0
124
+ O O90 1 0.26334552 0.74207906 0.42279723 1 -1.164107 0 -0.352074 -0.613895 0 2.367394 0
125
+ O O91 1 0.92280166 0.07177829 0.76334282 1 -1.171987 0 -0.352042 -0.6139 0 2.36743 0
126
+ O O92 1 0.74208023 0.26334384 0.57177921 1 -1.165207 0 -0.352064 -0.613878 0 2.367289 0
127
+ O O93 1 0.07178250 0.92279768 0.24207746 1 -1.170025 0 -0.352055 -0.613918 0 2.36731 0
128
+ O O94 1 0.07178126 0.92280071 0.76334412 1 -1.172035 0 -0.352031 -0.613948 0 2.367395 0
129
+ O O95 1 0.74207798 0.26334702 0.42279988 1 -1.164099 0 -0.352016 -0.613902 0 2.367434 0
130
+ O O96 1 0.92280299 0.07177801 0.24207414 1 -1.169887 0 -0.35201 -0.613896 0 2.367365 0
131
+ O O97 1 0.26334711 0.74207654 0.57177656 1 -1.165099 0 -0.352009 -0.613868 0 2.367375 0
132
+ O O98 1 0.92280109 0.74207919 0.76334306 1 -1.163948 0 -0.352061 -0.613859 0 2.367401 0
133
+ O O99 1 0.26334558 0.07177898 0.42279830 1 -1.172003 0 -0.352031 -0.613851 0 2.367427 0
134
+ O O100 1 0.07178094 0.26334337 0.24207743 1 -1.165293 0 -0.35205 -0.61389 0 2.367359 0
135
+ O O101 1 0.74208098 0.92279733 0.57177843 1 -1.170094 0 -0.352064 -0.613851 0 2.3673 0
136
+ O O102 1 0.74208109 0.07177741 0.76334408 1 -1.16516 0 -0.352085 -0.613904 0 2.367338 0
137
+ O O103 1 0.07177815 0.74208020 0.42279692 1 -1.170116 0 -0.352037 -0.613827 0 2.36741 0
138
+ O O104 1 0.26334616 0.92279948 0.24207854 1 -1.163942 0 -0.352016 -0.613788 0 2.367388 0
139
+ O O105 1 0.92280312 0.26334437 0.57177434 1 -1.171952 0 -0.352034 -0.613827 0 2.367439 0
140
+ O O106 1 0.80152358 0.06616086 0.56615553 1 -1.21645 0 -0.692372 -1.065006 0 2.358676 0
141
+ O O107 1 0.06616262 0.06615654 0.56615930 1 -1.229175 0 -0.6924 -1.065021 0 2.358577 0
142
+ O O108 1 0.06615868 0.06616048 0.30152092 1 -1.242505 0 -0.692375 -1.064981 0 2.358591 0
143
+ O O109 1 0.06616218 0.80152197 0.56615969 1 -1.258783 0 -0.692393 -1.065 0 2.358688 0
144
+ O O110 1 0.14613312 0.95128654 0.45129595 1 -1.189487 0 -0.786256 -1.147176 0 2.122004 0
145
+ O O111 1 0.95128641 0.95129728 0.45128502 1 -1.192103 0 -0.786264 -1.147171 0 2.122 0
146
+ O O112 1 0.95128807 0.14613182 0.45128404 1 -1.187473 0 -0.786214 -1.147141 0 2.121975 0
147
+ O O113 1 0.95129899 0.95128536 0.64613033 1 -1.189466 0 -0.786241 -1.147199 0 2.121987 0
qmof_database/relaxed_structures/qmof-7dcae20.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8C16N2(O2F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.65042635
5
+ _cell_length_b 11.07886183
6
+ _cell_length_c 11.07888339
7
+ _cell_angle_alpha 61.48754162
8
+ _cell_angle_beta 78.15943380
9
+ _cell_angle_gamma 78.15951766
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8C16N2(O2F3)2
12
+ _chemical_formula_sum 'Cu2 H16 C32 N4 O8 F12'
13
+ _cell_volume 801.27304362
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 0.25000246 0.63166855 0.36833045 1 0.927174 -0.758051 1.774472 -0.536 0.909563 -0.828354 2.162874 -0.646 0.989093 -0.900801 2.106387 -0.73 0.762095 0.858568 -0.774597 2.206261 -0.589
45
+ Cu Cu1 1 0.74999924 0.36832914 0.63167230 1 0.927138 0.758064 1.774711 0.536 0.909493 0.828354 2.163129 0.646 0.989019 0.900801 2.106655 0.73 0.762049 0.858493 0.774597 2.20652 0.589
46
+ H H2 1 0.99762397 0.82645051 0.47928037 1 0.094473 -0.001727 0.946368 -0.003 0.098205 -0.001184 1.014839 -0.002 0.100528 -0.000814 1.01176 -0.002 0.11729 0.096055 -0.001464 1.017707 -0.003
47
+ H H3 1 0.50237303 0.52071840 0.17355322 1 0.094438 -0.00173 0.94631 -0.003 0.09818 -0.001184 1.014774 -0.002 0.10052 -0.000814 1.011676 -0.002 0.117285 0.09603 -0.001463 1.017643 -0.003
48
+ H H4 1 0.00237656 0.17354615 0.52072395 1 0.094499 0.001732 0.946331 0.003 0.098219 0.001184 1.014807 0.002 0.100549 0.000814 1.011721 0.002 0.117282 0.09607 0.001464 1.017674 0.003
49
+ H H5 1 0.49762234 0.47927721 0.82645145 1 0.094462 0.001731 0.946342 0.003 0.098194 0.001184 1.014812 0.002 0.10052 0.000814 1.011729 0.002 0.117275 0.096045 0.001464 1.01768 0.003
50
+ H H6 1 0.87262822 0.07881054 0.36696345 1 0.111648 -0.000564 0.9532 -0.001 0.1169 -0.000502 1.01878 -0.001 0.120511 -0.000365 1.01698 0.0 0.103237 0.114043 -0.000591 1.020706 -0.001
51
+ H H7 1 0.62737097 0.63303577 0.92118921 1 0.111686 -0.000564 0.953149 -0.001 0.116937 -0.000502 1.018734 -0.001 0.120549 -0.000365 1.016929 0.0 0.103237 0.11408 -0.00059 1.020666 -0.001
52
+ H H8 1 0.12736946 0.92118713 0.63303808 1 0.111678 0.000565 0.953098 0.001 0.116931 0.000502 1.018685 0.001 0.120541 0.000365 1.016882 0.0 0.103248 0.114073 0.000591 1.020615 0.001
53
+ H H9 1 0.37262786 0.36696293 0.07880896 1 0.111646 0.000567 0.953184 0.001 0.116914 0.000502 1.018749 0.001 0.120524 0.000365 1.016947 0.0 0.103246 0.114058 0.000591 1.020679 0.001
54
+ H H10 1 0.96136391 0.22337633 0.11354079 1 0.109658 -0.000406 0.934036 -0.001 0.116881 -3e-05 0.99888 0.0 0.120396 2e-06 0.995171 0.0 0.106124 0.114257 -9.6e-05 1.001569 0.0
55
+ H H11 1 0.53863785 0.88646129 0.77662404 1 0.10966 -0.000402 0.934052 -0.001 0.1169 -3e-05 0.99888 0.0 0.120405 2e-06 0.995184 0.0 0.106127 0.114277 -9.6e-05 1.001575 0.0
56
+ H H12 1 0.03863844 0.77662552 0.88646166 1 0.109631 0.000404 0.934079 0.001 0.116877 3e-05 0.998899 0.0 0.120382 -2e-06 0.995205 0.0 0.106125 0.114254 9.6e-05 1.001593 0.0
57
+ H H13 1 0.46135798 0.11353949 0.22337627 1 0.109628 0.000408 0.934041 0.001 0.116872 3e-05 0.998871 0.0 0.120377 -2e-06 0.995179 0.0 0.106122 0.114249 9.6e-05 1.001565 0.0
58
+ H H14 1 0.14283896 0.23257319 0.88541465 1 0.112341 -0.000386 0.958818 -0.001 0.121755 -0.000222 1.021098 0.0 0.124266 -0.000131 1.020308 0.0 0.103205 0.119656 -0.000306 1.022125 0.0
59
+ H H15 1 0.35716395 0.11458775 0.76742763 1 0.112338 -0.000387 0.958848 -0.001 0.121739 -0.000222 1.02114 0.0 0.124242 -0.000131 1.020374 0.0 0.103187 0.11964 -0.000306 1.022169 0.0
60
+ H H16 1 0.85716595 0.76742145 0.11459543 1 0.112307 0.000387 0.958753 0.001 0.121744 0.000222 1.021014 0.0 0.124255 0.000131 1.020226 0.0 0.103193 0.119646 0.000306 1.022045 0.0
61
+ H H17 1 0.64283358 0.88541099 0.23257792 1 0.112311 0.000388 0.958812 0.001 0.121755 0.000222 1.02106 0.0 0.124273 0.000131 1.020254 0.0 0.103184 0.119657 0.000306 1.022087 0.0
62
+ C C18 1 0.03165763 0.89281677 0.36934561 1 0.161368 0.008235 3.649396 0.009 0.130182 0.001145 3.909446 0.002 0.141854 0.002224 3.924916 0.004 0.06139 0.122622 0.000338 3.899861 0.002
63
+ C C19 1 0.46834293 0.63065414 0.10718235 1 0.161394 0.008227 3.649137 0.009 0.130217 0.001144 3.909202 0.002 0.141876 0.002223 3.924666 0.004 0.061385 0.122659 0.000338 3.899618 0.002
64
+ C C20 1 0.96833739 0.10718092 0.63065901 1 0.161418 -0.008235 3.649287 -0.009 0.130268 -0.001144 3.909308 -0.002 0.141935 -0.002223 3.924776 -0.004 0.061446 0.122713 -0.000338 3.89972 -0.002
65
+ C C21 1 0.53166026 0.36934251 0.89281889 1 0.161446 -0.008231 3.649316 -0.009 0.130301 -0.001143 3.909367 -0.002 0.141971 -0.002222 3.924833 -0.004 0.061444 0.122744 -0.000338 3.89978 -0.002
66
+ C C22 1 0.96350835 0.03406954 0.30519496 1 -0.111702 -0.010957 3.702958 -0.012 -0.127639 -0.004496 3.962106 -0.005 -0.135786 -0.003874 3.982516 -0.005 -0.082085 -0.12247 -0.004957 3.949058 -0.006
67
+ C C23 1 0.53648942 0.69480382 0.96593004 1 -0.111771 -0.010937 3.702908 -0.012 -0.127703 -0.004495 3.962064 -0.005 -0.135853 -0.003874 3.982485 -0.005 -0.08209 -0.122531 -0.004957 3.94902 -0.006
68
+ C C24 1 0.03648499 0.96593021 0.69480710 1 -0.11177 0.010942 3.702696 0.012 -0.127714 0.004495 3.961852 0.005 -0.135868 0.003873 3.982279 0.005 -0.082109 -0.122541 0.004956 3.948805 0.006
69
+ C C25 1 0.46351342 0.30519488 0.03406844 1 -0.111745 0.010938 3.702959 0.012 -0.127682 0.004495 3.962091 0.005 -0.135838 0.003872 3.982521 0.005 -0.082096 -0.122515 0.004957 3.949048 0.006
70
+ C C26 1 0.01244481 0.11376865 0.16515030 1 -0.034856 0.00966 3.665339 0.009 -0.063799 0.003042 3.920301 0.003 -0.059635 0.003187 3.936857 0.003 -0.060977 -0.066399 0.002963 3.909109 0.003
71
+ C C27 1 0.48755607 0.83485062 0.88623045 1 -0.034803 0.00963 3.665273 0.009 -0.063763 0.003041 3.920254 0.003 -0.059591 0.003187 3.936815 0.003 -0.060944 -0.066365 0.002963 3.90907 0.003
72
+ C C28 1 0.98755272 0.88623008 0.83485436 1 -0.034807 -0.009639 3.665248 -0.009 -0.063776 -0.003041 3.920226 -0.003 -0.059605 -0.003185 3.936789 -0.003 -0.060981 -0.066379 -0.002963 3.909041 -0.003
73
+ C C29 1 0.51244394 0.16514912 0.11376885 1 -0.034763 -0.009649 3.665267 -0.009 -0.063737 -0.003042 3.920231 -0.003 -0.059568 -0.003185 3.936796 -0.003 -0.060975 -0.066341 -0.002963 3.909043 -0.003
74
+ C C30 1 0.13028711 0.05184318 0.08834950 1 0.025851 -0.005712 3.796096 -0.006 0.042024 -0.002447 4.028327 -0.003 0.038889 -0.002034 4.053064 -0.002 0.000539 0.044068 -0.002734 4.011744 -0.003
75
+ C C31 1 0.36971749 0.91165131 0.94815665 1 0.025875 -0.005697 3.796123 -0.006 0.042002 -0.002447 4.028346 -0.003 0.038868 -0.002033 4.053079 -0.002 0.000529 0.044049 -0.002735 4.011765 -0.003
76
+ C C32 1 0.86971244 0.94815141 0.91165687 1 0.025853 0.005706 3.795958 0.006 0.042049 0.002448 4.028186 0.003 0.038917 0.002033 4.052913 0.002 0.000569 0.044097 0.002735 4.011604 0.003
77
+ C C33 1 0.63028589 0.08834433 0.05184776 1 0.025764 0.005703 3.796057 0.006 0.041972 0.002448 4.028287 0.003 0.038839 0.002031 4.053019 0.002 0.000551 0.044024 0.002734 4.0117 0.003
78
+ C C34 1 0.19157392 0.12336784 0.94342050 1 -0.088758 -0.001295 3.698598 -0.001 -0.112566 -0.000724 3.954027 -0.001 -0.116162 -0.000585 3.97827 -0.001 -0.082325 -0.11013 -0.000792 3.938253 -0.001
79
+ C C35 1 0.30842675 0.05658049 0.87663196 1 -0.088738 -0.001319 3.698627 -0.001 -0.112536 -0.000723 3.954063 -0.001 -0.116135 -0.000587 3.978305 -0.001 -0.082309 -0.110104 -0.000792 3.938294 -0.001
80
+ C C36 1 0.80842430 0.87662675 0.05658606 1 -0.08873 0.001306 3.698373 0.001 -0.112565 0.000722 3.953812 0.001 -0.116162 0.000586 3.978056 0.001 -0.08233 -0.110133 0.000792 3.938047 0.001
81
+ C C37 1 0.69157664 0.94341515 0.12337334 1 -0.088724 0.001303 3.69844 0.001 -0.11256 0.000725 3.953864 0.001 -0.116156 0.000585 3.978112 0.001 -0.082323 -0.110126 0.000792 3.938091 0.001
82
+ C C38 1 0.19119814 0.90907982 0.16154513 1 0.129168 0.001251 3.765421 0.002 0.124047 -0.000969 4.004653 0.0 0.129649 -4.8e-05 4.026186 0.001 0.118101 0.120544 -0.001616 3.990044 -0.001
83
+ C C39 1 0.30881247 0.83845520 0.09092204 1 0.129 0.001236 3.765631 0.002 0.124064 -0.00097 4.004722 0.0 0.129668 -4.7e-05 4.026254 0.001 0.118123 0.120557 -0.001616 3.990115 -0.001
84
+ C C40 1 0.80880757 0.09091790 0.83845973 1 0.129208 -0.001246 3.765328 -0.002 0.124113 0.00097 4.004608 0.0 0.129717 4.7e-05 4.026135 -0.001 0.118146 0.120608 0.001616 3.989999 0.001
85
+ C C41 1 0.69119341 0.16154148 0.90908240 1 0.129157 -0.001237 3.765338 -0.002 0.124048 0.00097 4.004677 0.0 0.129653 4.9e-05 4.026205 -0.001 0.118093 0.120542 0.001617 3.990067 0.001
86
+ C C42 1 0.42185703 0.34489086 0.49231232 1 0.518275 0.002525 3.985338 0.006 0.479067 -0.000985 4.283743 0.002 0.513741 -0.000391 4.275153 0.001 0.202587 0.455456 -0.001615 4.288469 0.002
87
+ C C43 1 0.07814612 0.50769035 0.65510805 1 0.518191 0.002528 3.985366 0.006 0.479047 -0.000984 4.283732 0.002 0.513694 -0.000394 4.275132 0.001 0.202584 0.455436 -0.001615 4.288454 0.002
88
+ C C44 1 0.57814412 0.65510989 0.50768181 1 0.518201 -0.002526 3.985353 -0.006 0.479173 0.000985 4.283649 -0.002 0.513816 0.000395 4.275033 -0.001 0.202551 0.455564 0.001616 4.288375 -0.002
89
+ C C45 1 0.92185386 0.49231770 0.34489085 1 0.518323 -0.002528 3.985252 -0.006 0.479224 0.000984 4.283626 -0.002 0.513857 0.000395 4.275023 -0.001 0.202628 0.455617 0.001616 4.288353 -0.002
90
+ C C46 1 0.48881011 0.21807673 0.46113436 1 0.66868 -0.00932 3.622637 -0.01 0.596941 -0.005916 3.964459 -0.007 0.623688 -0.003964 3.936687 -0.005 0.295024 0.577998 -0.007864 3.984142 -0.009
91
+ C C47 1 0.01119298 0.53886786 0.78191821 1 0.668876 -0.009306 3.622612 -0.01 0.59701 -0.005916 3.964609 -0.007 0.623866 -0.00396 3.936661 -0.005 0.295132 0.578067 -0.007863 3.984291 -0.009
92
+ C C48 1 0.51119671 0.78192195 0.53885815 1 0.669009 0.009319 3.622268 0.01 0.596865 0.005917 3.964648 0.007 0.623753 0.003959 3.936642 0.005 0.294958 0.577926 0.007864 3.984326 0.009
93
+ C C49 1 0.98880298 0.46114015 0.21807678 1 0.669041 0.009318 3.622394 0.01 0.596984 0.005918 3.964678 0.007 0.623886 0.003958 3.936645 0.005 0.295069 0.578039 0.007864 3.984363 0.009
94
+ N N50 1 0.14280580 0.83265226 0.29899094 1 -0.305958 -0.087279 3.309219 -0.107 -0.266482 -0.056919 3.599984 -0.075 -0.295301 -0.04716 3.620287 -0.065 -0.33212 -0.249058 -0.062124 3.58782 -0.079
95
+ N N51 1 0.35719924 0.70101140 0.16734868 1 -0.305885 -0.087265 3.309148 -0.107 -0.26649 -0.056918 3.599903 -0.075 -0.29531 -0.04716 3.620212 -0.065 -0.332112 -0.249069 -0.062123 3.587744 -0.079
96
+ N N52 1 0.85719493 0.16734340 0.70101835 1 -0.306059 0.087264 3.309444 0.107 -0.266575 0.056914 3.600205 0.075 -0.295393 0.047157 3.620506 0.065 -0.332152 -0.249153 0.06212 3.588045 0.079
97
+ N N53 1 0.64280414 0.29898424 0.83265662 1 -0.305972 0.087265 3.309319 0.107 -0.26656 0.056916 3.600176 0.075 -0.295377 0.047157 3.620474 0.065 -0.332125 -0.249135 0.062122 3.588013 0.079
98
+ O O54 1 0.33658504 0.44174947 0.39540148 1 -0.5597 -0.07582 2.152602 -0.099 -0.547222 -0.049474 2.441455 -0.071 -0.585417 -0.037092 2.432376 -0.056 -0.322388 -0.520318 -0.058146 2.44662 -0.08
99
+ O O55 1 0.16342953 0.60459430 0.55825197 1 -0.559753 -0.075815 2.152755 -0.099 -0.547228 -0.049472 2.441585 -0.071 -0.585423 -0.037082 2.432514 -0.056 -0.322395 -0.520327 -0.058143 2.446752 -0.08
100
+ O O56 1 0.66342693 0.55825024 0.60458708 1 -0.559831 0.075817 2.15274 0.099 -0.547316 0.049475 2.441524 0.071 -0.585512 0.037085 2.432447 0.056 -0.322435 -0.520412 0.058147 2.446687 0.08
101
+ O O57 1 0.83656663 0.39541271 0.44174798 1 -0.559879 0.075818 2.152728 0.099 -0.547353 0.049473 2.441511 0.071 -0.585548 0.037085 2.432441 0.056 -0.32249 -0.520458 0.058146 2.446697 0.08
102
+ O O58 1 0.45613754 0.33652674 0.60056116 1 -0.536753 -0.000778 2.053211 0.0 -0.525799 -0.001009 2.302587 -0.001 -0.548054 -0.000264 2.292848 0.0 -0.302679 -0.50972 -0.002034 2.308736 -0.002
103
+ O O59 1 0.04385629 0.39944109 0.66347496 1 -0.536719 -0.000778 2.05317 0.0 -0.52578 -0.001009 2.302495 -0.001 -0.548036 -0.000268 2.292761 0.0 -0.302687 -0.509709 -0.002035 2.308663 -0.002
104
+ O O60 1 0.54385040 0.66348124 0.39943229 1 -0.536695 0.000776 2.053246 0.0 -0.525807 0.001008 2.302574 0.001 -0.548068 0.000272 2.292838 0.0 -0.302612 -0.50974 0.002034 2.308742 0.002
105
+ O O61 1 0.95614386 0.60056592 0.33652351 1 -0.536758 0.000777 2.053224 0.0 -0.525821 0.00101 2.30257 0.001 -0.54808 0.000271 2.292841 0.0 -0.30263 -0.50974 0.002034 2.308715 0.002
106
+ F F62 1 0.59670365 0.11770788 0.55409895 1 -0.250692 -0.0018 1.200865 -0.002 -0.21294 -0.001438 1.371799 -0.002 -0.222552 -0.000941 1.356566 -0.001 -0.099748 -0.205321 -0.00198 1.382284 -0.003
107
+ F F63 1 0.90329681 0.44590245 0.88228588 1 -0.250698 -0.001802 1.200843 -0.002 -0.21294 -0.001438 1.371853 -0.002 -0.22258 -0.000942 1.356579 -0.001 -0.099742 -0.205322 -0.00198 1.382339 -0.003
108
+ F F64 1 0.40330665 0.88228557 0.44588745 1 -0.250826 0.001801 1.200836 0.002 -0.212929 0.001438 1.371874 0.002 -0.222576 0.000941 1.356587 0.001 -0.099701 -0.205314 0.00198 1.38236 0.003
109
+ F F65 1 0.09669596 0.55410866 0.11770716 1 -0.250831 0.001801 1.200827 0.002 -0.212973 0.001437 1.371851 0.002 -0.222621 0.000941 1.356557 0.001 -0.099751 -0.205355 0.00198 1.382338 0.003
110
+ F F66 1 0.34793562 0.15676627 0.46522251 1 -0.254918 4e-06 1.170138 0.0 -0.216056 1.6e-05 1.334647 0.0 -0.224341 8.2e-05 1.317792 0.0 -0.106253 -0.209268 -0.000109 1.346058 0.0
111
+ F F67 1 0.15206711 0.53478130 0.84322341 1 -0.254963 -1e-06 1.170215 0.0 -0.216088 1.7e-05 1.334795 0.0 -0.224398 8.3e-05 1.317899 0.0 -0.10631 -0.209299 -0.000109 1.346206 0.0
112
+ F F68 1 0.65207004 0.84323137 0.53477066 1 -0.254902 -4e-06 1.170001 0.0 -0.216004 -1.5e-05 1.334692 0.0 -0.224324 -8.3e-05 1.317787 0.0 -0.106242 -0.209218 0.000109 1.346101 0.0
113
+ F F69 1 0.84792934 0.46523191 0.15677170 1 -0.254938 -3e-06 1.170163 0.0 -0.216042 -1.5e-05 1.334817 0.0 -0.224365 -8.4e-05 1.317908 0.0 -0.106271 -0.209253 0.000109 1.346228 0.0
114
+ F F70 1 0.58500820 0.25543834 0.33270011 1 -0.251651 -4.7e-05 1.178066 0.0 -0.208272 -9.8e-05 1.340672 0.0 -0.220805 -2.2e-05 1.328966 0.0 -0.099981 -0.20128 -0.000222 1.351707 0.0
115
+ F F71 1 0.91498643 0.66729972 0.74455841 1 -0.251733 -5e-05 1.178036 0.0 -0.208322 -9.9e-05 1.340687 0.0 -0.220882 -2.2e-05 1.328939 0.0 -0.100033 -0.201332 -0.000222 1.351724 0.0
116
+ F F72 1 0.41498976 0.74456551 0.66729209 1 -0.251752 4.9e-05 1.177921 0.0 -0.208286 9.7e-05 1.340655 0.0 -0.220857 2.3e-05 1.328903 0.0 -0.099963 -0.201299 0.000222 1.351691 0.0
117
+ F F73 1 0.08500718 0.33270618 0.25543252 1 -0.251779 4.9e-05 1.177965 0.0 -0.208333 9.7e-05 1.34068 0.0 -0.220906 2.3e-05 1.328918 0.0 -0.099998 -0.201342 0.000222 1.351717 0.0
qmof_database/relaxed_structures/qmof-7f871cd.cif ADDED
@@ -0,0 +1,285 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaCuH27C19(NO2)5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.49458710
5
+ _cell_length_b 16.87590526
6
+ _cell_length_c 18.71455493
7
+ _cell_angle_alpha 90.00007152
8
+ _cell_angle_beta 89.99981430
9
+ _cell_angle_gamma 102.22465459
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaCuH27C19(NO2)5
12
+ _chemical_formula_sum 'Ca4 Cu4 H108 C76 N20 O40'
13
+ _cell_volume 2621.97052945
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
+ Ca Ca0 1 0.55468708 0.11724626 0.03431199 1 1.634773 4.7e-05 0.864631 1.338341 2e-05 1.553882 0.0
35
+ Ca Ca1 1 0.05468254 0.61724773 0.46568651 1 1.634743 4.7e-05 0.864652 1.338375 2e-05 1.553839 0.0
36
+ Ca Ca2 1 0.44531104 0.88274944 0.96568383 1 1.6347 4.7e-05 0.864689 1.338371 2e-05 1.553853 0.0
37
+ Ca Ca3 1 0.94531761 0.38275525 0.53431359 1 1.634699 4.7e-05 0.864663 1.338439 2e-05 1.553764 0.0
38
+ Cu Cu4 1 0.90386991 0.20249785 0.82910814 1 0.971104 0.523892 0.751692 0.572669 0.691594 2.280576 0.522
39
+ Cu Cu5 1 0.40387393 0.70249788 0.67089182 1 0.971091 0.523905 0.751688 0.572583 0.691615 2.280711 0.522
40
+ Cu Cu6 1 0.09612864 0.79750150 0.17089089 1 0.971177 0.5239 0.75168 0.572604 0.691602 2.280598 0.522
41
+ Cu Cu7 1 0.59612371 0.29750208 0.32910561 1 0.971014 0.523897 0.75165 0.572664 0.691607 2.280458 0.522
42
+ H H8 1 0.00398259 0.10461307 0.70779888 1 0.076639 0.000671 0.111968 0.100584 0.000254 0.976818 0.001
43
+ H H9 1 0.50398381 0.60461109 0.79220529 1 0.077515 0.00067 0.111962 0.100552 0.000254 0.976786 0.001
44
+ H H10 1 0.99601324 0.89538811 0.29220175 1 0.076608 0.000671 0.111944 0.100549 0.000254 0.976794 0.001
45
+ H H11 1 0.49601501 0.39538886 0.20779641 1 0.076619 0.000671 0.111969 0.100568 0.000254 0.976768 0.001
46
+ H H12 1 0.88607367 0.00452091 0.71864375 1 0.020588 0.007947 0.100729 0.079347 0.004185 0.970717 0.004
47
+ H H13 1 0.38607377 0.50451920 0.78135761 1 0.020538 0.007947 0.100699 0.079275 0.004186 0.970814 0.004
48
+ H H14 1 0.11392162 0.99547906 0.28135688 1 0.020592 0.007948 0.100726 0.079336 0.004186 0.970728 0.004
49
+ H H15 1 0.61392739 0.49548074 0.21864248 1 0.020532 0.007946 0.10071 0.079321 0.004185 0.970755 0.004
50
+ H H16 1 0.13451331 0.00531067 0.77556844 1 0.050639 -4e-05 0.098741 0.102423 -8.1e-05 0.973818 0.0
51
+ H H17 1 0.63451201 0.50530987 0.72443169 1 0.050629 -4e-05 0.098754 0.102462 -8.1e-05 0.973825 0.0
52
+ H H18 1 0.86548460 0.99468989 0.22443059 1 0.050364 -4e-05 0.098739 0.10241 -8.1e-05 0.97373 0.0
53
+ H H19 1 0.36549167 0.49469309 0.27556948 1 0.050605 -4e-05 0.098753 0.102466 -8.1e-05 0.973756 0.0
54
+ H H20 1 0.00056069 0.00407020 0.84580051 1 0.088019 -3.6e-05 0.103957 0.114521 -4.1e-05 1.031789 0.0
55
+ H H21 1 0.50055806 0.50407058 0.65420035 1 0.088016 -3.6e-05 0.103939 0.114524 -4.1e-05 1.031747 0.0
56
+ H H22 1 0.99943390 0.99592552 0.15420226 1 0.088142 -3.6e-05 0.103972 0.114577 -4.1e-05 1.031714 0.0
57
+ H H23 1 0.49944166 0.49592876 0.34579975 1 0.087987 -3.6e-05 0.10397 0.114552 -4.1e-05 1.031753 0.0
58
+ H H24 1 0.27829971 0.09794713 0.85867964 1 0.069144 0.008437 0.107697 0.091026 0.004456 1.008077 0.006
59
+ H H25 1 0.77830224 0.59794565 0.64132252 1 0.069117 0.008436 0.107708 0.091045 0.004455 1.008137 0.006
60
+ H H26 1 0.72169622 0.90205162 0.14132207 1 0.069106 0.008435 0.107714 0.091039 0.004455 1.008093 0.006
61
+ H H27 1 0.22169684 0.40205491 0.35867597 1 0.069095 0.008435 0.107744 0.091074 0.004455 1.008081 0.006
62
+ H H28 1 0.22612492 0.15624578 0.78604907 1 0.034309 0.000974 0.107622 0.088634 0.000399 0.995685 0.001
63
+ H H29 1 0.72612449 0.65624679 0.71395270 1 0.034461 0.000974 0.107622 0.088656 0.000399 0.995671 0.001
64
+ H H30 1 0.77387571 0.84375294 0.21394889 1 0.034368 0.000974 0.107615 0.088598 0.000399 0.99572 0.001
65
+ H H31 1 0.27388062 0.34375677 0.28604954 1 0.034532 0.000974 0.10763 0.088646 0.000399 0.995729 0.001
66
+ H H32 1 0.30458099 0.23945141 0.93800779 1 0.118469 0.003326 0.123684 0.129354 0.001801 0.980445 0.002
67
+ H H33 1 0.80458434 0.73945048 0.56199128 1 0.118505 0.003326 0.123735 0.129396 0.001801 0.980467 0.002
68
+ H H34 1 0.69541937 0.76054671 0.06198857 1 0.118418 0.003326 0.123718 0.129403 0.001801 0.980447 0.002
69
+ H H35 1 0.19541672 0.26055188 0.43800935 1 0.118474 0.003326 0.123718 0.129405 0.001801 0.98046 0.002
70
+ H H36 1 0.29651203 0.26015899 0.84546647 1 0.083916 -3e-06 0.119469 0.109228 -0.000129 0.991917 0.0
71
+ H H37 1 0.79651628 0.76015629 0.65453318 1 0.083888 -3e-06 0.119486 0.109229 -0.00013 0.991901 0.0
72
+ H H38 1 0.70347830 0.73984040 0.15453149 1 0.083968 -3e-06 0.119449 0.10921 -0.00013 0.9918 0.0
73
+ H H39 1 0.20348227 0.23984306 0.34546586 1 0.0839 -2e-06 0.11947 0.109237 -0.000129 0.991855 0.0
74
+ H H40 1 0.69068114 0.38772181 0.82887115 1 0.049077 0.003518 0.104259 0.089129 0.001893 0.971045 0.002
75
+ H H41 1 0.19068649 0.88772486 0.67113040 1 0.048899 0.003518 0.104254 0.089116 0.001893 0.971058 0.002
76
+ H H42 1 0.30932002 0.61227813 0.17113109 1 0.049058 0.003517 0.104249 0.089113 0.001893 0.971047 0.002
77
+ H H43 1 0.80931430 0.11227690 0.32886970 1 0.048912 0.003518 0.104276 0.089141 0.001893 0.971053 0.002
78
+ H H44 1 0.66289525 0.30475511 0.88986856 1 0.126668 0.000325 0.122279 0.123658 4.4e-05 0.99884 0.0
79
+ H H45 1 0.16289382 0.80475513 0.61012972 1 0.126637 0.000325 0.122282 0.123666 4.4e-05 0.998813 0.0
80
+ H H46 1 0.33710628 0.69524300 0.11013047 1 0.126646 0.000325 0.122295 0.123641 4.4e-05 0.998858 0.0
81
+ H H47 1 0.83710030 0.19524485 0.38986931 1 0.126695 0.000325 0.122296 0.123667 4.4e-05 0.998842 0.0
82
+ H H48 1 0.49378740 0.26298513 0.75922543 1 0.020289 0.006346 0.101853 0.082972 0.003311 0.963029 0.004
83
+ H H49 1 0.99378732 0.76298737 0.74077553 1 0.020189 0.006346 0.101849 0.08295 0.003311 0.963013 0.004
84
+ H H50 1 0.50621574 0.73701662 0.24077467 1 0.020208 0.006346 0.101843 0.082939 0.003311 0.963057 0.004
85
+ H H51 1 0.00621085 0.23701380 0.25922831 1 0.020137 0.006346 0.101842 0.083011 0.003311 0.963074 0.004
86
+ H H52 1 0.53907036 0.20315165 0.83189394 1 0.068907 0.000346 0.109154 0.088032 0.000101 1.029273 0.0
87
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88
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227
+ N N193 1 0.30758333 0.59618665 0.72320726 1 -0.96372 0.082738 -0.35353 -0.070764 0.056267 3.477165 0.072
228
+ N N194 1 0.19241300 0.90381279 0.22320631 1 -0.963482 0.082737 -0.353514 -0.070744 0.056266 3.47734 0.072
229
+ N N195 1 0.69241693 0.40381390 0.27679391 1 -0.964129 0.082734 -0.353563 -0.070743 0.056263 3.477425 0.072
230
+ N N196 1 0.10535661 0.16864777 0.88007064 1 -0.976906 0.110453 -0.333313 -0.041557 0.074172 3.475443 0.095
231
+ N N197 1 0.60535785 0.66864568 0.61992758 1 -0.976745 0.110445 -0.333327 -0.041586 0.074167 3.475521 0.095
232
+ N N198 1 0.89463777 0.83135281 0.11992518 1 -0.977073 0.110445 -0.333316 -0.041597 0.074168 3.475412 0.095
233
+ N N199 1 0.39464294 0.33135609 0.38007306 1 -0.97633 0.110451 -0.333298 -0.041482 0.074171 3.475425 0.095
234
+ N N200 1 0.99039738 0.30341559 0.87873688 1 -1.239623 0.088231 -0.356618 -0.27733 0.059543 3.587286 0.074
235
+ N N201 1 0.49040239 0.80341437 0.62126360 1 -1.238041 0.088232 -0.356602 -0.277293 0.059545 3.587344 0.074
236
+ N N202 1 0.00959828 0.69658255 0.12126429 1 -1.239703 0.088237 -0.356614 -0.277231 0.059546 3.587249 0.074
237
+ N N203 1 0.50959579 0.19658680 0.37873704 1 -1.237937 0.088233 -0.35655 -0.277263 0.059545 3.587206 0.074
238
+ N N204 1 0.74025367 0.27678636 0.78782439 1 -1.017577 0.087144 -0.335581 -0.055419 0.0588 3.492398 0.075
239
+ N N205 1 0.24025922 0.77678519 0.71217642 1 -1.017556 0.087142 -0.335571 -0.055489 0.058799 3.492473 0.075
240
+ N N206 1 0.25974974 0.72321599 0.21217625 1 -1.017384 0.087133 -0.335653 -0.055483 0.058794 3.492476 0.075
241
+ N N207 1 0.75974403 0.22321413 0.28782314 1 -1.017561 0.087144 -0.335619 -0.055488 0.0588 3.492397 0.075
242
+ N N208 1 0.71757279 0.29001588 0.03429434 1 0.813759 5.5e-05 0.084601 0.720146 1.4e-05 4.429376 0.0
243
+ N N209 1 0.21757450 0.79001549 0.46570519 1 0.813827 5.5e-05 0.084642 0.720298 1.4e-05 4.429453 0.0
244
+ N N210 1 0.28243099 0.70998466 0.96570416 1 0.813849 5.5e-05 0.084624 0.720237 1.4e-05 4.429488 0.0
245
+ N N211 1 0.78243425 0.20998562 0.53429438 1 0.813987 5.5e-05 0.084687 0.720336 1.4e-05 4.429427 0.0
246
+ O O212 1 0.55097123 0.02121878 0.93089484 1 -1.233256 0.001941 -0.374224 -0.619075 0.001177 2.314811 0.001
247
+ O O213 1 0.05097554 0.52122847 0.56910703 1 -1.233361 0.001941 -0.374245 -0.61902 0.001177 2.314847 0.001
248
+ O O214 1 0.44901465 0.97876787 0.06910045 1 -1.233356 0.001942 -0.37428 -0.619137 0.001178 2.314938 0.001
249
+ O O215 1 0.94901741 0.47877151 0.43089574 1 -1.233474 0.001941 -0.374299 -0.619129 0.001177 2.314778 0.001
250
+ O O216 1 0.69520548 0.14467720 0.90727950 1 -1.194201 0.00265 -0.328482 -0.594681 0.001502 2.282393 0.003
251
+ O O217 1 0.19520737 0.64468448 0.59272604 1 -1.194432 0.00265 -0.328341 -0.59452 0.001502 2.282459 0.003
252
+ O O218 1 0.30478372 0.85531429 0.09272167 1 -1.194502 0.002652 -0.328369 -0.594544 0.001504 2.282404 0.003
253
+ O O219 1 0.80478883 0.35531487 0.40727619 1 -1.194417 0.002651 -0.328343 -0.594561 0.001503 2.2824 0.003
254
+ O O220 1 0.09091604 0.07883172 0.06101345 1 -1.179623 0.005511 -0.309979 -0.5488 0.003416 2.162158 0.004
255
+ O O221 1 0.59091443 0.57883106 0.43898709 1 -1.179679 0.005509 -0.309905 -0.548706 0.003415 2.162274 0.004
256
+ O O222 1 0.90907887 0.92115670 0.93897970 1 -1.179701 0.005511 -0.310034 -0.54882 0.003416 2.161969 0.004
257
+ O O223 1 0.40909154 0.42116643 0.56101568 1 -1.179745 0.005511 -0.31 -0.548783 0.003416 2.16212 0.004
258
+ O O224 1 0.29883139 0.10721003 0.98315547 1 -1.224206 0.001078 -0.372072 -0.626768 0.000566 2.261223 0.001
259
+ O O225 1 0.79883062 0.60720971 0.51684347 1 -1.224158 0.001077 -0.372075 -0.6268 0.000565 2.261123 0.001
260
+ O O226 1 0.70116913 0.89279112 0.01684196 1 -1.22419 0.001077 -0.371983 -0.62673 0.000566 2.261147 0.001
261
+ O O227 1 0.20117610 0.39279749 0.48315877 1 -1.224128 0.001077 -0.372002 -0.626807 0.000566 2.261309 0.001
262
+ O O228 1 0.03384444 0.34869890 0.64472990 1 -1.217893 0.001701 -0.388676 -0.6236 0.000996 2.233701 0.001
263
+ O O229 1 0.53385142 0.84870299 0.85526862 1 -1.21787 0.001701 -0.388752 -0.623596 0.000995 2.23378 0.001
264
+ O O230 1 0.96614941 0.65130047 0.35526806 1 -1.217848 0.001701 -0.388726 -0.623571 0.000996 2.23368 0.001
265
+ O O231 1 0.46615241 0.15128964 0.14473148 1 -1.218007 0.001702 -0.388841 -0.623718 0.000996 2.233699 0.001
266
+ O O232 1 0.04604781 0.25778700 0.73170332 1 -1.192644 0.009803 -0.345144 -0.576818 0.006089 2.231276 0.009
267
+ O O233 1 0.54604989 0.75778925 0.76829187 1 -1.192611 0.009804 -0.345157 -0.576751 0.00609 2.231065 0.009
268
+ O O234 1 0.95395047 0.74221173 0.26829624 1 -1.192644 0.009813 -0.345137 -0.576802 0.006096 2.231149 0.009
269
+ O O235 1 0.45394914 0.24220584 0.23170395 1 -1.192493 0.009806 -0.345115 -0.576813 0.006091 2.23107 0.009
270
+ O O236 1 0.77032368 0.05674095 0.07370841 1 -1.25061 0.000725 -0.63192 -0.806404 0.000463 2.028473 0.0
271
+ O O237 1 0.27031969 0.55674300 0.42629077 1 -1.250647 0.000725 -0.631958 -0.806467 0.000463 2.028511 0.0
272
+ O O238 1 0.22966531 0.94325541 0.92629436 1 -1.251331 0.000725 -0.631951 -0.806509 0.000463 2.028283 0.0
273
+ O O239 1 0.72968137 0.44325937 0.57370879 1 -1.250602 0.000725 -0.631927 -0.806431 0.000463 2.028537 0.0
274
+ O O240 1 0.57709492 0.26873758 0.00696116 1 -0.58808 0.000264 -0.21945 -0.504987 0.00016 1.945312 0.0
275
+ O O241 1 0.07709687 0.76874086 0.49303962 1 -0.58808 0.000264 -0.219422 -0.504992 0.00016 1.945366 0.0
276
+ O O242 1 0.42290849 0.73126477 0.99303787 1 -0.588127 0.000264 -0.219472 -0.505046 0.00016 1.945355 0.0
277
+ O O243 1 0.92291194 0.23126572 0.50695941 1 -0.588232 0.000264 -0.219516 -0.505135 0.00016 1.945205 0.0
278
+ O O244 1 0.78444125 0.23443674 0.05879070 1 -0.586731 0.000321 -0.219963 -0.488593 0.00019 1.967699 0.0
279
+ O O245 1 0.28443998 0.73443453 0.44120760 1 -0.586832 0.000321 -0.219989 -0.488669 0.00019 1.967736 0.0
280
+ O O246 1 0.21556578 0.76556317 0.94120406 1 -0.586858 0.000321 -0.219921 -0.48856 0.00019 1.967771 0.0
281
+ O O247 1 0.71556940 0.26556536 0.55879304 1 -0.58682 0.000321 -0.21992 -0.488561 0.00019 1.967727 0.0
282
+ O O248 1 0.78875626 0.36292652 0.03706383 1 -0.52722 0.000215 -0.192408 -0.451955 7.8e-05 1.98779 0.0
283
+ O O249 1 0.28875564 0.86292614 0.46293567 1 -0.527175 0.000215 -0.192455 -0.45205 7.8e-05 1.98787 0.0
284
+ O O250 1 0.21124192 0.63707465 0.96293574 1 -0.527106 0.000215 -0.192451 -0.452015 7.8e-05 1.987837 0.0
285
+ O O251 1 0.71124985 0.13707560 0.53706389 1 -0.527153 0.000215 -0.192481 -0.452065 7.8e-05 1.987974 0.0
qmof_database/relaxed_structures/qmof-8241a6b.cif ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH2C12(N2Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.64538537
5
+ _cell_length_b 11.29140726
6
+ _cell_length_c 13.47283204
7
+ _cell_angle_alpha 90.82776403
8
+ _cell_angle_beta 89.93101707
9
+ _cell_angle_gamma 99.32419270
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH2C12(N2Cl)2
12
+ _chemical_formula_sum 'Cu2 H4 C24 N8 Cl4'
13
+ _cell_volume 547.17770466
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Cu Cu0 1 0.89834720 0.00003597 0.75008871 1 0.740228 0.738213 -0.112333 2.597591 -0.083
33
+ Cu Cu1 1 0.10167433 0.99996270 0.24991155 1 0.740142 0.738077 -0.112308 2.597607 -0.083
34
+ H H2 1 0.20598745 0.38687528 0.85445796 1 0.094472 0.114826 4.4e-05 1.04396 0.0
35
+ H H3 1 0.81915430 0.61299151 0.64559354 1 0.093917 0.112869 -3.5e-05 1.04687 0.0
36
+ H H4 1 0.79401304 0.61312517 0.14553935 1 0.094473 0.114835 4.4e-05 1.043955 0.0
37
+ H H5 1 0.18082972 0.38700895 0.35440675 1 0.093908 0.112841 -3.5e-05 1.046928 0.0
38
+ C C6 1 0.64599000 0.83546876 0.92128066 1 0.183767 0.286674 0.003345 4.077496 0.003
39
+ C C7 1 0.81330133 0.16433837 0.57864039 1 0.183423 0.286426 0.001003 4.08078 0.0
40
+ C C8 1 0.35402511 0.16453350 0.07872038 1 0.183895 0.286897 0.003344 4.077444 0.003
41
+ C C9 1 0.18670006 0.83566389 0.42135917 1 0.183316 0.286403 0.001003 4.080808 0.0
42
+ C C10 1 0.64683182 0.75897048 0.00196241 1 -0.022972 -0.130359 -0.017443 4.133203 -0.016
43
+ C C11 1 0.88993567 0.24085782 0.49796596 1 -0.024286 -0.133815 -0.00399 4.136871 -0.004
44
+ C C12 1 0.35316957 0.24103177 0.99803493 1 -0.02299 -0.130443 -0.017442 4.133244 -0.016
45
+ C C13 1 0.11004975 0.75913995 0.50203578 1 -0.02426 -0.133879 -0.003991 4.136853 -0.004
46
+ C C14 1 0.57079418 0.62945966 0.99825234 1 -0.007176 0.05282 -0.002686 4.048064 -0.001
47
+ C C15 1 0.94230495 0.37049060 0.50181027 1 -0.008268 0.050898 -0.000125 4.047095 0.0
48
+ C C16 1 0.42920905 0.37054080 0.00174721 1 -0.007168 0.052825 -0.002686 4.048051 -0.001
49
+ C C17 1 0.05767773 0.62950717 0.49818777 1 -0.008345 0.050835 -0.000124 4.04725 0.0
50
+ C C18 1 0.40830950 0.55953059 0.91614680 1 0.007573 0.087509 -0.003395 4.044461 -0.003
51
+ C C19 1 0.84925365 0.44033364 0.58389452 1 0.006626 0.089544 -0.000566 4.039108 0.0
52
+ C C20 1 0.59169463 0.44047166 0.08384979 1 0.007594 0.087544 -0.003395 4.044415 -0.003
53
+ C C21 1 0.15072399 0.55966502 0.41610575 1 0.006622 0.089571 -0.000566 4.039154 0.0
54
+ C C22 1 0.34049149 0.43562420 0.91849511 1 -0.102874 -0.195447 -0.002517 3.976391 -0.002
55
+ C C23 1 0.90492434 0.56427733 0.58151879 1 -0.102988 -0.195107 -0.000655 3.977191 0.0
56
+ C C24 1 0.65950625 0.56437626 0.08150443 1 -0.102891 -0.195501 -0.002519 3.976576 -0.002
57
+ C C25 1 0.09505650 0.43572223 0.41848001 1 -0.103029 -0.195147 -0.000655 3.977154 0.0
58
+ C C26 1 0.74289786 0.82036312 0.09169754 1 0.192147 0.302309 0.003041 4.024234 0.003
59
+ C C27 1 0.92292716 0.17952206 0.40817275 1 0.192665 0.304735 0.001178 4.024166 0.001
60
+ C C28 1 0.25710492 0.17963645 0.90830422 1 0.192108 0.302247 0.003042 4.024236 0.003
61
+ C C29 1 0.07706649 0.82047571 0.59182677 1 0.192732 0.304854 0.001179 4.023903 0.001
62
+ N N30 1 0.65620957 0.90711092 0.85852728 1 -0.379113 -0.427206 -0.01133 3.337119 -0.013
63
+ N N31 1 0.75024022 0.09287876 0.64151222 1 -0.379353 -0.427051 -0.004489 3.336635 -0.005
64
+ N N32 1 0.34379775 0.09289224 0.14147155 1 -0.379219 -0.427357 -0.011322 3.337304 -0.013
65
+ N N33 1 0.24977083 0.90711542 0.35849022 1 -0.379221 -0.426948 -0.004484 3.336797 -0.005
66
+ N N34 1 0.80974882 0.87653310 0.16538487 1 -0.365632 -0.419543 -0.010736 3.303381 -0.013
67
+ N N35 1 0.93119437 0.12317918 0.33445045 1 -0.368332 -0.423456 -0.00472 3.301183 -0.006
68
+ N N36 1 0.19025764 0.12346288 0.83461611 1 -0.365608 -0.4195 -0.010742 3.303256 -0.013
69
+ N N37 1 0.06881754 0.87682219 0.66555430 1 -0.368438 -0.423619 -0.004725 3.300972 -0.006
70
+ Cl Cl38 1 0.28070699 0.62792249 0.81088113 1 0.034324 -0.035341 -0.000287 1.782457 0.0
71
+ Cl Cl39 1 0.65129519 0.37201028 0.68917513 1 0.031969 -0.039334 1.8e-05 1.780327 0.0
72
+ Cl Cl40 1 0.71931949 0.37208606 0.18912146 1 0.034292 -0.035368 -0.000288 1.782329 0.0
73
+ Cl Cl41 1 0.34869801 0.62798659 0.31082512 1 0.031972 -0.039331 1.7e-05 1.780299 0.0
qmof_database/relaxed_structures/qmof-861ea4a.cif ADDED
@@ -0,0 +1,162 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H44C57(NO5)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.86257052
5
+ _cell_length_b 19.13804237
6
+ _cell_length_c 19.25504233
7
+ _cell_angle_alpha 94.78798473
8
+ _cell_angle_beta 99.00035911
9
+ _cell_angle_gamma 103.77290556
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H44C57(NO5)4
12
+ _chemical_formula_sum 'Zn4 H44 C57 N4 O20'
13
+ _cell_volume 6264.25060254
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 0.56149179 0.44889600 0.45280067 1 1.320491 0 0.682084 0.968871 0 2.387976 0
35
+ Zn Zn1 1 0.43320647 0.43233679 0.55021658 1 1.309188 0 0.669385 0.957849 0 2.3752 0
36
+ Zn Zn2 1 0.43774478 0.54219939 0.43250311 1 1.314754 0 0.672146 0.967134 0 2.366792 0
37
+ Zn Zn3 1 0.56886204 0.57775569 0.57557634 1 1.317916 0 0.674012 0.970355 0 2.344959 0
38
+ H H4 1 0.06418206 0.59043918 0.67753408 1 0.070996 0 0.105044 0.105373 0 0.990207 0
39
+ H H5 1 0.57404356 0.92767320 0.62256883 1 0.086782 0 0.10948 0.114092 0 0.988992 0
40
+ H H6 1 0.57683369 0.79613523 0.61570774 1 0.118401 0 0.109213 0.114626 0 0.991157 0
41
+ H H7 1 0.41854254 0.88342066 0.42097109 1 0.104765 0 0.108355 0.110736 0 1.008871 0
42
+ H H8 1 0.47485389 0.08222101 0.36468254 1 0.121801 0 0.115315 0.136248 0 0.984097 0
43
+ H H9 1 0.41758427 0.75138922 0.41611020 1 0.103045 0 0.109875 0.116533 0 0.987525 0
44
+ H H10 1 0.20393323 0.36118904 0.35793403 1 0.056882 0 0.105082 0.118955 0 1.029955 0
45
+ H H11 1 0.92980321 0.32476487 0.36817905 1 0.091912 0 0.113322 0.133581 0 0.995066 0
46
+ H H12 1 0.94669062 0.61497163 0.70177045 1 0.0511 0 0.100024 0.103553 0 1.003173 0
47
+ H H13 1 0.80288102 0.60437689 0.66687398 1 0.096931 0 0.106418 0.113156 0 0.989714 0
48
+ H H14 1 0.13872351 0.53846343 0.60070287 1 0.046298 0 0.105216 0.106338 0 1.012326 0
49
+ H H15 1 0.56564332 0.39461117 0.10833082 1 0.090999 0 0.111698 0.117294 0 0.983721 0
50
+ H H16 1 0.03571646 0.20405615 0.28405786 1 0.055269 0 0.107563 0.074343 0 0.955174 0
51
+ H H17 1 0.12759136 0.24621207 0.33991780 1 0.051329 0 0.100507 0.05966 0 0.987209 0
52
+ H H18 1 0.07110110 0.28589390 0.19271482 1 0.03136 0 0.097059 0.094094 0 0.964607 0
53
+ H H19 1 0.16491170 0.32378735 0.24484331 1 0.033626 0 0.092528 0.085716 0 0.988173 0
54
+ H H20 1 0.19159763 0.19888972 0.23998329 1 0.035465 0 0.083645 0.104465 0 1.018463 0
55
+ H H21 1 0.17059183 0.22389044 0.15379950 1 0.051138 0 0.090879 0.119155 0 1.000403 0
56
+ H H22 1 0.09777547 0.16158328 0.18641203 1 0.011248 0 0.087906 0.111991 0 1.001501 0
57
+ H H23 1 0.46474782 0.38453438 0.71401627 1 0.640197 0 0.309014 0.356396 0 0.957196 0
58
+ H H24 1 0.49489194 0.40701865 0.95983092 1 0.625057 0 0.297446 0.281018 0 1.072277 0
59
+ H H25 1 0.53595728 0.68646242 0.89203361 1 0.605262 0 0.341086 0.369891 0 0.866 0
60
+ H H26 1 0.57313547 0.40895210 0.24016945 1 0.092401 0 0.112623 0.11541 0 0.99346 0
61
+ H H27 1 0.38843832 0.27431992 0.36355871 1 0.045405 0 0.094897 0.053755 0 1.009962 0
62
+ H H28 1 0.35388345 0.19660775 0.29824595 1 0.020326 0 0.093862 0.052043 0 0.97362 0
63
+ H H29 1 0.48181825 0.33325981 0.29071052 1 0.054424 0 0.091568 0.089358 0 1.012616 0
64
+ H H30 1 0.44991460 0.25692222 0.22501347 1 0.021639 0 0.094282 0.090532 0 0.963128 0
65
+ H H31 1 0.31342117 0.27763504 0.20409353 1 0.010384 0 0.082446 0.104943 0 1.028617 0
66
+ H H32 1 0.38473307 0.35458396 0.19001201 1 0.033649 0 0.086255 0.117189 0 1.018013 0
67
+ H H33 1 0.34606271 0.35508565 0.26930477 1 0.026679 0 0.082997 0.111072 0 1.003957 0
68
+ H H34 1 0.80644107 0.43913074 0.43496953 1 0.639492 0 0.308274 0.332889 0 1.014543 0
69
+ H H35 1 0.83120397 0.35529357 0.54088509 1 0.051736 0 0.099927 0.061184 0 0.992451 0
70
+ H H36 1 0.83351406 0.27733805 0.48387477 1 0.05839 0 0.10141 0.066477 0 0.965325 0
71
+ H H37 1 0.52818148 0.62594885 0.78214722 1 0.077726 0 0.105037 0.129327 0 1.010397 0
72
+ H H38 1 0.69824911 0.35219213 0.47474124 1 0.067224 0 0.094887 0.101245 0 0.997884 0
73
+ H H39 1 0.69977975 0.27552131 0.41717432 1 0.012239 0 0.095274 0.092863 0 0.962452 0
74
+ H H40 1 0.70856426 0.20394313 0.52262952 1 0.025065 0 0.083358 0.105413 0 1.004287 0
75
+ H H41 1 0.62345055 0.23721042 0.51224029 1 0.070547 0 0.083334 0.116447 0 1.04042 0
76
+ H H42 1 0.70534105 0.28125766 0.57894916 1 0.042236 0 0.085658 0.110442 0 0.999646 0
77
+ H H43 1 0.45918110 0.57357525 0.09306638 1 0.099403 0 0.111297 0.116704 0 0.998206 0
78
+ H H44 1 0.46011413 0.58321227 0.22432111 1 0.085008 0 0.110854 0.117198 0 0.986163 0
79
+ H H45 1 0.45815694 0.22522805 0.58615414 1 0.077985 0 0.111386 0.118404 0 0.978039 0
80
+ H H46 1 0.19871064 0.50058271 0.54189343 1 0.087396 0 0.103116 0.109571 0 1.023721 0
81
+ H H47 1 0.46880086 0.09693937 0.58819290 1 0.101566 0 0.109459 0.116073 0 1.006667 0
82
+ C C48 1 0.50271839 0.50669511 0.69216566 1 1.529387 0 0.225402 0.616664 0 4.129383 0
83
+ C C49 1 0.91835651 0.40137017 0.44945968 1 0.403116 0 0.072129 0.18314 0 4.044164 0
84
+ C C50 1 0.96086931 0.36946400 0.40911072 1 0.03574 0 -0.098033 -0.22394 0 4.007167 0
85
+ C C51 1 0.51524944 0.50081003 0.31708089 1 1.531959 0 0.227988 0.601898 0 4.169378 0
86
+ C C52 1 0.04359002 0.39228389 0.42124860 1 0.02868 0 -0.013557 0.000406 0 4.009218 0
87
+ C C53 1 0.08292421 0.44513915 0.48044962 1 0.028942 0 -0.003239 0.045711 0 3.974954 0
88
+ C C54 1 0.08794673 0.35991752 0.37833621 1 0.495105 0 0.088387 0.221513 0 4.046519 0
89
+ C C55 1 0.16898748 0.38249067 0.39172917 1 -0.006871 0 -0.113151 -0.261429 0 4.010678 0
90
+ C C56 1 0.16577517 0.46266224 0.49602695 1 -0.106032 0 -0.097252 -0.178436 0 3.976329 0
91
+ C C57 1 0.51689796 0.49677650 0.23981248 1 0.016168 0 -0.016184 -0.044096 0 3.968767 0
92
+ C C58 1 0.48450701 0.54320391 0.19847410 1 -0.043244 0 -0.076343 -0.075661 0 3.973283 0
93
+ C C59 1 0.83419669 0.57769844 0.63325223 1 -0.124772 0 -0.089123 -0.074837 0 4.05437 0
94
+ C C60 1 0.48331299 0.53770813 0.12598589 1 0.018305 0 -0.080596 -0.147471 0 3.950994 0
95
+ C C61 1 0.51243470 0.48358791 0.09365822 1 0.362344 0 0.094897 0.184876 0 4.06237 0
96
+ C C62 1 0.54355886 0.43621932 0.13454964 1 -0.070164 0 -0.083253 -0.158254 0 3.96502 0
97
+ C C63 1 0.47066429 0.30605280 0.48214342 1 1.565184 0 0.224835 0.608846 0 4.193588 0
98
+ C C64 1 0.54760523 0.44413212 0.20746460 1 -0.008544 0 -0.075899 -0.072811 0 3.973361 0
99
+ C C65 1 0.49349768 0.45026969 0.87554449 1 0.603795 0 0.098263 0.188803 0 4.000952 0
100
+ C C66 1 0.48723407 0.44476662 0.80070329 1 0.529157 0 0.076865 0.185038 0 4.054674 0
101
+ C C67 1 0.50748370 0.51951707 0.91623381 1 0.495524 0 0.075362 -0.040323 0 4.019415 0
102
+ C C68 1 0.50199956 0.50921641 0.76893659 1 0.032727 0 -0.033845 -0.137259 0 4.036282 0
103
+ C C69 1 0.51746598 0.57790207 0.80955346 1 0.027488 0 -0.128892 -0.281145 0 4.076209 0
104
+ C C70 1 0.83087583 0.50507228 0.52129988 1 0.557933 0 0.101332 0.281716 0 4.001113 0
105
+ C C71 1 0.51796340 0.58349376 0.88140060 1 0.444142 0 0.076112 0.253914 0 4.120295 0
106
+ C C72 1 0.49748154 0.76645941 0.51549793 1 -0.019029 0 -0.014441 -0.03511 0 3.960373 0
107
+ C C73 1 0.45233725 0.79066388 0.46054098 1 -0.035643 0 -0.078194 -0.078219 0 3.971501 0
108
+ C C74 1 0.45264286 0.86331071 0.46306939 1 0.018824 0 -0.082618 -0.142097 0 3.954165 0
109
+ C C75 1 0.49794519 0.68837328 0.51179722 1 1.567569 0 0.22882 0.606112 0 4.162847 0
110
+ C C76 1 0.49726021 0.91265320 0.52161307 1 0.317307 0 0.090716 0.173947 0 4.045887 0
111
+ C C77 1 0.54085619 0.88839876 0.57746156 1 -0.025962 0 -0.079634 -0.14298 0 3.957573 0
112
+ C C78 1 0.54204912 0.81582857 0.57373536 1 -0.080209 0 -0.080583 -0.082527 0 3.976498 0
113
+ C C79 1 0.46875534 0.12247007 0.53976441 1 -0.045034 0 -0.089091 -0.161958 0 3.966184 0
114
+ C C80 1 0.46243912 0.19309346 0.53816170 1 0.006787 0 -0.078099 -0.063093 0 3.992118 0
115
+ C C81 1 0.91055596 0.50151331 0.54404851 1 0.010604 0 -0.015474 -0.090246 0 3.902216 0
116
+ C C82 1 0.47497130 0.08303600 0.47685164 1 0.367344 0 0.089508 0.190973 0 4.068068 0
117
+ C C83 1 0.46430733 0.22661569 0.47582771 1 -0.049046 0 -0.023038 -0.152254 0 3.956575 0
118
+ C C84 1 0.46790701 0.18578802 0.41229884 1 0.525247 0 0.093471 0.253634 0 4.049014 0
119
+ C C85 1 0.47261376 0.11416982 0.41351565 1 -0.010565 0 -0.086522 -0.252472 0 3.919716 0
120
+ C C86 1 0.29464355 0.45559885 0.46731714 1 1.514834 0 0.231037 0.620755 0 4.132286 0
121
+ C C87 1 0.70622930 0.52976147 0.55125172 1 1.528694 0 0.226566 0.631769 0 4.134444 0
122
+ C C88 1 0.79218075 0.53818995 0.56808944 1 0.039259 0 -0.03773 -0.168695 0 3.957645 0
123
+ C C89 1 0.20724112 0.43323813 0.45165565 1 0.041679 0 -0.019252 0.002445 0 4.033487 0
124
+ C C90 1 0.91282714 0.58257251 0.65266686 1 0.032058 0 -0.10994 -0.176812 0 4.050328 0
125
+ C C91 1 0.08252218 0.25472538 0.29760907 1 0.389748 0 -0.062356 0.035884 0 3.898321 0
126
+ C C92 1 0.95165585 0.54567838 0.60901550 1 -0.048192 0 -0.005854 0.103393 0 4.037976 0
127
+ C C93 1 0.11673247 0.27409143 0.23198547 1 0.000136 0 -0.167614 -0.139933 0 3.983324 0
128
+ C C94 1 0.14577698 0.21123962 0.20130859 1 -0.088728 0 -0.241215 -0.35358 0 3.986908 0
129
+ C C95 1 0.40502948 0.24236451 0.32095653 1 0.419189 0 -0.065378 0.0451 0 3.902433 0
130
+ C C96 1 0.43053554 0.28950863 0.26515523 1 -0.005015 0 -0.171775 -0.139687 0 3.986595 0
131
+ C C97 1 0.36499482 0.32079862 0.23029981 1 -0.064343 0 -0.245238 -0.350165 0 3.969115 0
132
+ C C98 1 0.80879919 0.32481264 0.48755717 1 0.335121 0 -0.064342 0.036389 0 3.859443 0
133
+ C C99 1 0.72002587 0.30310645 0.47174938 1 0.022744 0 -0.169161 -0.136461 0 3.968349 0
134
+ C C100 1 0.68770438 0.25360132 0.52431693 1 -0.119224 0 -0.244055 -0.344844 0 3.961725 0
135
+ C C101 1 0.95350168 0.46123739 0.50437644 1 0.018563 0 -0.006659 -0.046367 0 3.927611 0
136
+ C C102 1 0.03710187 0.47800802 0.52278886 1 0.014033 0 -0.0013 0.048109 0 3.947701 0
137
+ C C103 1 0.07535717 0.52639312 0.58537263 1 -0.030183 0 -0.091849 -0.125239 0 4.026961 0
138
+ C C104 1 0.03409428 0.55593230 0.62832518 1 -0.050587 0 -0.090751 -0.129687 0 4.024139 0
139
+ N N105 1 0.51074264 0.47291268 0.02026816 1 -0.597671 0 -0.161341 -0.155835 0 3.369637 0
140
+ N N106 1 0.51162852 0.52944383 0.98852248 1 -0.508106 0 -0.149305 -0.068849 0 3.288903 0
141
+ N N107 1 0.49904521 0.98713324 0.52892421 1 -0.4799 0 -0.147763 -0.136688 0 3.266063 0
142
+ N N108 1 0.47971109 0.01033262 0.47077560 1 -0.488938 0 -0.14431 -0.129098 0 3.282964 0
143
+ O O109 1 0.50038313 0.50149265 0.50318171 1 -1.234171 0 -0.576703 -1.034662 0 2.562495 0
144
+ O O110 1 0.32774712 0.44932792 0.52957626 1 -1.167482 0 -0.320295 -0.551424 0 2.285881 0
145
+ O O111 1 0.67940433 0.57923410 0.58058302 1 -1.167168 0 -0.321332 -0.557339 0 2.300234 0
146
+ O O112 1 0.32940754 0.47896887 0.41740762 1 -1.174215 0 -0.319118 -0.552278 0 2.279889 0
147
+ O O113 1 0.66440472 0.47213572 0.51231936 1 -1.174466 0 -0.320674 -0.557899 0 2.399882 0
148
+ O O114 1 0.04487493 0.30679732 0.32568460 1 -1.070416 0 -0.185006 -0.209604 0 2.534095 0
149
+ O O115 1 0.47002560 0.37743680 0.76507901 1 -1.127666 0 -0.354128 -0.41703 0 2.269923 0
150
+ O O116 1 0.48492538 0.38953515 0.90629391 1 -1.116784 0 -0.328325 -0.369817 0 2.308102 0
151
+ O O117 1 0.52959320 0.64822788 0.92265050 1 -1.106626 0 -0.35303 -0.441153 0 2.267408 0
152
+ O O118 1 0.46908687 0.21258413 0.34869062 1 -1.074832 0 -0.198092 -0.228945 0 2.519763 0
153
+ O O119 1 0.79215713 0.48364237 0.45434966 1 -1.151258 0 -0.356885 -0.441236 0 2.344486 0
154
+ O O120 1 0.51796111 0.34335634 0.44801530 1 -1.164752 0 -0.305013 -0.531111 0 2.354532 0
155
+ O O121 1 0.83741432 0.37055553 0.43501633 1 -1.07814 0 -0.19866 -0.240378 0 2.556915 0
156
+ O O122 1 0.54951248 0.67196602 0.55674111 1 -1.171512 0 -0.315772 -0.5471 0 2.333085 0
157
+ O O123 1 0.47234548 0.44427607 0.65376504 1 -1.176606 0 -0.311452 -0.557587 0 2.34365 0
158
+ O O124 1 0.47317996 0.53924814 0.34096571 1 -1.174831 0 -0.315375 -0.548343 0 2.333849 0
159
+ O O125 1 0.53260077 0.56461890 0.66785559 1 -1.17213 0 -0.30884 -0.533807 0 2.308703 0
160
+ O O126 1 0.55516218 0.46443752 0.35316160 1 -1.165426 0 -0.310722 -0.543218 0 2.348734 0
161
+ O O127 1 0.43045660 0.33033697 0.52336586 1 -1.166512 0 -0.317212 -0.548637 0 2.319563 0
162
+ O O128 1 0.44677670 0.64451199 0.46367455 1 -1.17758 0 -0.317311 -0.550875 0 2.329509 0
qmof_database/relaxed_structures/qmof-86bee7f.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH7C13BrNO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.60825592
5
+ _cell_length_b 11.04125902
6
+ _cell_length_c 17.03280598
7
+ _cell_angle_alpha 83.22669312
8
+ _cell_angle_beta 81.46628739
9
+ _cell_angle_gamma 73.88661106
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH7C13BrNO6
12
+ _chemical_formula_sum 'Al2 H14 C26 Br2 N2 O12'
13
+ _cell_volume 1176.87118975
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.50383927 0.49892666 0.49790805 1 2.50308 0 0.386893 1.638693 0 2.580304 0
35
+ Al Al1 1 0.00305519 0.50172017 0.49759723 1 2.50078 0 0.396969 1.634685 0 2.565931 0
36
+ H H2 1 0.20406068 0.65306097 0.44835311 1 0.612199 0 0.333921 0.410182 0 0.901412 0
37
+ H H3 1 0.81668185 0.34493516 0.53859261 1 0.60046 0 0.348868 0.42476 0 0.868687 0
38
+ H H4 1 0.82063132 0.55395415 0.73877499 1 0.083891 0 0.10611 0.112671 0 1.021161 0
39
+ H H5 1 0.76737266 0.55510631 0.88718279 1 0.12849 0 0.104797 0.110435 0 1.029107 0
40
+ H H6 1 0.44596923 0.45495776 0.88825630 1 0.115198 0 0.115931 0.139021 0 0.991261 0
41
+ H H7 1 0.56074419 0.54457593 0.10762685 1 0.113444 0 0.115794 0.138485 0 0.98862 0
42
+ H H8 1 0.23911047 0.44855003 0.10905906 1 0.104711 0 0.10441 0.110802 0 1.027589 0
43
+ H H9 1 0.18475335 0.44982305 0.25748720 1 0.156539 0 0.103671 0.112611 0 1.027473 0
44
+ H H10 1 0.82697514 0.75904068 0.61407232 1 0.087628 0 0.106648 0.113588 0 1.03165 0
45
+ H H11 1 0.93831775 0.87126756 0.70916802 1 0.071709 0 0.107794 0.106022 0 0.984545 0
46
+ H H12 1 0.56996845 0.22828975 0.61281186 1 0.081726 0 0.105436 0.105737 0 1.038121 0
47
+ H H13 1 0.80774025 0.10722999 0.70881583 1 0.09599 0 0.109424 0.108667 0 0.98014 0
48
+ H H14 1 0.53386017 0.45373431 0.67759438 1 0.634753 0 0.314601 0.357304 0 0.961415 0
49
+ H H15 1 0.47288579 0.54346931 0.31849579 1 0.636848 0 0.31329 0.358942 0 0.95938 0
50
+ C C16 1 0.63606551 0.72534975 0.50218885 1 1.570201 0 0.27309 0.663895 0 4.094297 0
51
+ C C17 1 0.81959519 0.49992059 0.35339162 1 1.486192 0 0.260332 0.648541 0 4.082714 0
52
+ C C18 1 0.36647051 0.27442169 0.49324551 1 1.559759 0 0.273024 0.6653 0 4.089047 0
53
+ C C19 1 0.18601004 0.50158655 0.64258683 1 1.486345 0 0.259999 0.642105 0 4.084067 0
54
+ C C20 1 0.16152047 0.50588214 0.72935221 1 0.024868 0 -0.0373 -0.205287 0 3.978395 0
55
+ C C21 1 0.95599391 0.53443891 0.77216939 1 -0.01491 0 -0.079073 -0.04503 0 3.995819 0
56
+ C C22 1 0.92539597 0.53410479 0.85407049 1 -0.001109 0 -0.098142 -0.1802 0 3.974447 0
57
+ C C23 1 0.10487096 0.50391082 0.89574326 1 0.362878 0 0.09364 0.201021 0 4.05662 0
58
+ C C24 1 0.30967167 0.47795080 0.85499488 1 0.006795 0 -0.090223 -0.26274 0 3.889992 0
59
+ C C25 1 0.34102130 0.47790716 0.77180557 1 0.470535 0 0.097438 0.327474 0 4.050287 0
60
+ C C26 1 0.69676162 0.52263045 0.14094288 1 -0.089464 0 -0.089806 -0.260322 0 3.882104 0
61
+ C C27 1 0.90168498 0.49793621 0.10028141 1 0.385694 0 0.093482 0.199638 0 4.058663 0
62
+ C C28 1 0.08090061 0.46891769 0.14201094 1 0.017005 0 -0.097691 -0.177843 0 3.971125 0
63
+ C C29 1 0.04988652 0.46856087 0.22392811 1 -0.064504 0 -0.081533 -0.045776 0 3.991308 0
64
+ C C30 1 0.84430573 0.49560201 0.26658598 1 0.004932 0 -0.03663 -0.198992 0 3.967797 0
65
+ C C31 1 0.66507264 0.52207524 0.22416619 1 0.551543 0 0.097385 0.328621 0 4.044947 0
66
+ C C32 1 0.56680195 0.86698697 0.49971481 1 0.079134 0 -0.009397 -0.115307 0 3.926515 0
67
+ C C33 1 0.63686735 0.92938665 0.55514737 1 0.024667 0 0.002105 0.070278 0 3.958245 0
68
+ C C34 1 0.43564695 0.93575544 0.44441221 1 -0.064551 0 -0.015731 0.037458 0 3.951847 0
69
+ C C35 1 0.77164939 0.86172851 0.61250188 1 -0.062333 0 -0.088216 -0.128268 0 3.952895 0
70
+ C C36 1 0.83384627 0.92476345 0.66593425 1 -0.006473 0 -0.08535 -0.0716 0 4.015008 0
71
+ C C37 1 0.43226934 0.13277029 0.49567274 1 0.090044 0 -0.011022 -0.117481 0 3.929207 0
72
+ C C38 1 0.36910396 0.06994766 0.44179665 1 -0.055074 0 -0.017562 0.034361 0 3.96707 0
73
+ C C39 1 0.56565399 0.06459278 0.55383002 1 -0.005524 0 0.001079 0.070159 0 3.961256 0
74
+ C C40 1 0.62840779 0.12608316 0.61126188 1 -0.017282 0 -0.093022 -0.137413 0 3.970861 0
75
+ C C41 1 0.76083754 0.05784999 0.66560899 1 -0.081249 0 -0.085447 -0.073312 0 4.018662 0
76
+ Br Br42 1 0.20516556 0.16357112 0.36160070 1 -0.002871 0 0.061455 -0.008241 0 1.528321 0
77
+ Br Br43 1 0.35490073 0.85197198 0.36766389 1 -0.015485 0 0.070594 -0.011601 0 1.537958 0
78
+ N N44 1 0.09551391 0.49665397 0.97965431 1 -0.486219 0 -0.143134 -0.129199 0 3.256762 0
79
+ N N45 1 0.91148923 0.50498212 0.01641227 1 -0.485989 0 -0.141642 -0.124693 0 3.2578 0
80
+ O O46 1 0.49232685 0.66722783 0.51940073 1 -1.265609 0 -0.233631 -0.588241 0 2.350755 0
81
+ O O47 1 0.98274843 0.48300225 0.38874050 1 -1.258023 0 -0.235642 -0.583317 0 2.367337 0
82
+ O O48 1 0.17055323 0.32889404 0.50886535 1 -1.252398 0 -0.228715 -0.591299 0 2.362141 0
83
+ O O49 1 0.37859843 0.47159657 0.60639343 1 -1.273823 0 -0.243699 -0.62145 0 2.403294 0
84
+ O O50 1 0.51474421 0.32957458 0.47848343 1 -1.256214 0 -0.230275 -0.582613 0 2.335202 0
85
+ O O51 1 0.02205554 0.52422979 0.60678704 1 -1.260012 0 -0.232108 -0.57254 0 2.340492 0
86
+ O O52 1 0.83348370 0.67366043 0.48749147 1 -1.24935 0 -0.22463 -0.579237 0 2.343379 0
87
+ O O53 1 0.62745537 0.52374340 0.38984503 1 -1.270632 0 -0.245183 -0.635966 0 2.439141 0
88
+ O O54 1 0.23975528 0.56223338 0.46246216 1 -1.422428 0 -0.44918 -0.980211 0 2.205653 0
89
+ O O55 1 0.76894718 0.43681052 0.53368255 1 -1.405248 0 -0.448917 -0.979405 0 2.171235 0
90
+ O O56 1 0.54294074 0.44976105 0.73598680 1 -1.144002 0 -0.34205 -0.432379 0 2.285743 0
91
+ O O57 1 0.46338082 0.54868298 0.26006512 1 -1.137263 0 -0.343227 -0.43149 0 2.290338 0
qmof_database/relaxed_structures/qmof-977fd47.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeH14C20(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.73643547
5
+ _cell_length_b 8.10247690
6
+ _cell_length_c 13.05657166
7
+ _cell_angle_alpha 89.99924883
8
+ _cell_angle_beta 90.00126246
9
+ _cell_angle_gamma 96.23442800
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeH14C20(N2O)2
12
+ _chemical_formula_sum 'Fe2 H28 C40 N8 O4'
13
+ _cell_volume 813.60156326
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 0.99999870 0.99999860 0.50000077 1 0 0.506387 0 3.180851 0 0 0.494062 0 3.638111 0 0 0.522651 0 3.601294 0 0 0.778606 0.482215 0 3.654183 0
49
+ Fe Fe1 1 0.49999885 0.50000309 0.99999971 1 0 0.506201 0 3.181009 0 0 0.493825 0 3.638273 0 0 0.522462 0 3.601464 0 0 0.778544 0.481853 0 3.65436 0
50
+ H H2 1 0.34949145 0.27183374 0.42171831 1 0 0.072054 0 0.968578 0 0 0.081093 0 1.037376 0 0 0.083079 0 1.034613 0 0 0.105285 0.079668 0 1.039131 0
51
+ H H3 1 0.15048106 0.22814850 0.92172761 1 0 0.072084 0 0.968425 0 0 0.081146 0 1.03722 0 0 0.083133 0 1.034464 0 0 0.105254 0.079721 0 1.038967 0
52
+ H H4 1 0.65050400 0.72815542 0.57828201 1 0 0.072034 0 0.968575 0 0 0.081079 0 1.037356 0 0 0.083066 0 1.034596 0 0 0.105288 0.079656 0 1.039103 0
53
+ H H5 1 0.84952191 0.77185792 0.07827194 1 0 0.072064 0 0.968382 0 0 0.081135 0 1.037163 0 0 0.083124 0 1.034411 0 0 0.105256 0.079711 0 1.038911 0
54
+ H H6 1 0.38304097 0.57354165 0.51801018 1 0 0.095689 0 0.998766 0 0 0.104767 0 1.064718 0 0 0.106455 0 1.065835 0 0 0.092334 0.1036 0 1.064239 0
55
+ H H7 1 0.11697358 0.92644906 0.01804957 1 0 0.095652 0 0.998582 0 0 0.104758 0 1.064525 0 0 0.106444 0 1.065643 0 0 0.092294 0.103593 0 1.064041 0
56
+ H H8 1 0.61696530 0.42645102 0.48199014 1 0 0.095786 0 0.998826 0 0 0.104842 0 1.064794 0 0 0.106532 0 1.065911 0 0 0.092359 0.103675 0 1.064316 0
57
+ H H9 1 0.88302793 0.07355614 0.98195075 1 0 0.09559 0 0.998626 0 0 0.104701 0 1.064573 0 0 0.106388 0 1.065691 0 0 0.09229 0.103537 0 1.064089 0
58
+ H H10 1 0.11921558 0.56537141 0.65401613 1 0 0.09821 0 1.008844 0 0 0.105486 0 1.077163 0 0 0.106401 0 1.078656 0 0 0.092969 0.10483 0 1.075941 0
59
+ H H11 1 0.38080517 0.93464963 0.15405989 1 0 0.098233 0 1.008437 0 0 0.105397 0 1.076947 0 0 0.106328 0 1.078391 0 0 0.092931 0.104739 0 1.075726 0
60
+ H H12 1 0.88079248 0.43462495 0.34598725 1 0 0.098217 0 1.008798 0 0 0.105485 0 1.077154 0 0 0.106408 0 1.078617 0 0 0.092946 0.104828 0 1.075932 0
61
+ H H13 1 0.61919745 0.06535431 0.84593890 1 0 0.098178 0 1.00853 0 0 0.10537 0 1.076992 0 0 0.106299 0 1.078441 0 0 0.092909 0.104712 0 1.075772 0
62
+ H H14 1 0.53941690 0.25072678 0.64727095 1 0 0.109807 0 0.951898 0 0 0.118036 0 1.015614 0 0 0.121009 0 1.01474 0 0 0.108299 0.115924 0 1.016449 0
63
+ H H15 1 0.96061392 0.24935082 0.14723923 1 0 0.109926 0 0.952218 0 0 0.118168 0 1.015935 0 0 0.121145 0 1.015051 0 0 0.108317 0.116061 0 1.016759 0
64
+ H H16 1 0.46058119 0.74927228 0.35273013 1 0 0.109817 0 0.951928 0 0 0.118039 0 1.015643 0 0 0.121012 0 1.014772 0 0 0.108321 0.115926 0 1.01648 0
65
+ H H17 1 0.03939240 0.75065180 0.85276185 1 0 0.109934 0 0.952167 0 0 0.118143 0 1.015906 0 0 0.121113 0 1.015042 0 0 0.108327 0.116036 0 1.016731 0
66
+ H H18 1 0.39164541 0.36171654 0.79741799 1 0 0.089283 0 0.942067 0 0 0.094953 0 1.009222 0 0 0.098139 0 1.005461 0 0 0.120958 0.092608 0 1.011984 0
67
+ H H19 1 0.10836757 0.13835611 0.29737920 1 0 0.089227 0 0.942062 0 0 0.095022 0 1.009092 0 0 0.098205 0 1.005332 0 0 0.12094 0.09268 0 1.011859 0
68
+ H H20 1 0.60835559 0.63828495 0.20258157 1 0 0.089213 0 0.942087 0 0 0.094906 0 1.009224 0 0 0.098092 0 1.005464 0 0 0.120954 0.092561 0 1.011984 0
69
+ H H21 1 0.89163258 0.86163917 0.70262112 1 0 0.089196 0 0.94206 0 0 0.094974 0 1.009112 0 0 0.098157 0 1.005352 0 0 0.12091 0.092633 0 1.011877 0
70
+ H H22 1 0.85835132 0.47846744 0.95010731 1 0 0.087492 0 0.944142 0 0 0.094157 0 1.011271 0 0 0.097474 0 1.006762 0 0 0.121404 0.091664 0 1.014704 0
71
+ H H23 1 0.64168202 0.02158817 0.45009786 1 0 0.087365 0 0.944027 0 0 0.093955 0 1.011209 0 0 0.097274 0 1.006701 0 0 0.121293 0.091447 0 1.01466 0
72
+ H H24 1 0.14164582 0.52153412 0.04989224 1 0 0.087522 0 0.944092 0 0 0.094155 0 1.01126 0 0 0.097472 0 1.006751 0 0 0.121391 0.091661 0 1.014694 0
73
+ H H25 1 0.35830928 0.97840854 0.54990093 1 0 0.087344 0 0.9441 0 0 0.093957 0 1.011252 0 0 0.097274 0 1.006745 0 0 0.121307 0.091451 0 1.0147 0
74
+ H H26 1 0.02794031 0.38154028 0.80377060 1 0 0.108022 0 0.959572 0 0 0.116191 0 1.024154 0 0 0.119522 0 1.022775 0 0 0.108515 0.113759 0 1.025361 0
75
+ H H27 1 0.47211111 0.11852769 0.30378031 1 0 0.107879 0 0.959522 0 0 0.116014 0 1.024143 0 0 0.119332 0 1.022785 0 0 0.108478 0.11358 0 1.025361 0
76
+ H H28 1 0.97205829 0.61846250 0.19623048 1 0 0.108018 0 0.959582 0 0 0.116167 0 1.024183 0 0 0.119495 0 1.022809 0 0 0.108503 0.113736 0 1.025389 0
77
+ H H29 1 0.52788877 0.88147506 0.69621541 1 0 0.107874 0 0.959538 0 0 0.115991 0 1.024192 0 0 0.119309 0 1.022837 0 0 0.108477 0.113559 0 1.025407 0
78
+ C C30 1 0.26782457 0.31417897 0.48195791 1 0 0.060835 0 3.694208 0 0 0.026482 0 3.968365 0 0 0.034463 0 3.98352 0 0 0.007764 0.022427 0 3.957341 0
79
+ C C31 1 0.23216177 0.18581902 0.98197983 1 0 0.06074 0 3.694045 0 0 0.026402 0 3.968179 0 0 0.034372 0 3.983355 0 0 0.007875 0.022353 0 3.957143 0
80
+ C C32 1 0.73217250 0.68581264 0.51804394 1 0 0.060964 0 3.694106 0 0 0.026625 0 3.968241 0 0 0.03461 0 3.983383 0 0 0.007812 0.022572 0 3.957223 0
81
+ C C33 1 0.76783862 0.81418746 0.01802126 1 0 0.060831 0 3.693972 0 0 0.026508 0 3.9681 0 0 0.034472 0 3.98328 0 0 0.007886 0.022458 0 3.957064 0
82
+ C C34 1 0.28509381 0.47040992 0.53325588 1 0 -0.178239 0 3.793743 0 0 -0.194024 0 4.055974 0 0 -0.202792 0 4.080637 0 0 -0.129749 -0.189298 0 4.03954 0
83
+ C C35 1 0.21490931 0.02959934 0.03329467 1 0 -0.178065 0 3.793373 0 0 -0.193841 0 4.05554 0 0 -0.202607 0 4.080206 0 0 -0.12976 -0.189112 0 4.039093 0
84
+ C C36 1 0.71490276 0.52957797 0.46674750 1 0 -0.178318 0 3.793519 0 0 -0.194083 0 4.055737 0 0 -0.202853 0 4.080395 0 0 -0.12975 -0.189358 0 4.039306 0
85
+ C C37 1 0.78509365 0.97040709 0.96670488 1 0 -0.178063 0 3.793401 0 0 -0.193851 0 4.055574 0 0 -0.202619 0 4.080242 0 0 -0.129802 -0.189125 0 4.039132 0
86
+ C C38 1 0.15028314 0.46628662 0.60391460 1 0 -0.139469 0 3.752008 0 0 -0.164618 0 4.010099 0 0 -0.162512 0 4.033522 0 0 -0.115301 -0.164521 0 3.993583 0
87
+ C C39 1 0.34972234 0.03371722 0.10393492 1 0 -0.139366 0 3.751447 0 0 -0.164505 0 4.00966 0 0 -0.16239 0 4.033097 0 0 -0.115235 -0.164405 0 3.993138 0
88
+ C C40 1 0.84971814 0.53370739 0.39608572 1 0 -0.139537 0 3.751805 0 0 -0.1647 0 4.009892 0 0 -0.162585 0 4.033317 0 0 -0.115354 -0.164604 0 3.99338 0
89
+ C C41 1 0.65028192 0.96628917 0.89606310 1 0 -0.13928 0 3.751469 0 0 -0.164423 0 4.009648 0 0 -0.162309 0 4.033078 0 0 -0.11522 -0.164324 0 3.993127 0
90
+ C C42 1 0.05397263 0.30773707 0.59343549 1 0 0.027444 0 3.84509 0 0 0.024631 0 4.099363 0 0 0.015297 0 4.125635 0 0 0.043187 0.029617 0 4.082749 0
91
+ C C43 1 0.44603785 0.19225944 0.09343685 1 0 0.027564 0 3.844761 0 0 0.024737 0 4.099112 0 0 0.015386 0 4.125408 0 0 0.043309 0.029725 0 4.082485 0
92
+ C C44 1 0.94602898 0.69225942 0.40656637 1 0 0.02763 0 3.845073 0 0 0.024805 0 4.099351 0 0 0.015467 0 4.125628 0 0 0.04332 0.029789 0 4.08274 0
93
+ C C45 1 0.55396461 0.80774326 0.90655657 1 0 0.027529 0 3.844847 0 0 0.0247 0 4.0992 0 0 0.015361 0 4.12548 0 0 0.043363 0.029686 0 4.082573 0
94
+ C C46 1 0.89450310 0.23144187 0.63090264 1 0 0.290537 0 3.765681 0 0 0.278966 0 4.025298 0 0 0.308317 0 4.02616 0 0 0.122763 0.2589 0 4.02446 0
95
+ C C47 1 0.60551653 0.26857783 0.13089911 1 0 0.290255 0 3.766282 0 0 0.278716 0 4.025861 0 0 0.308075 0 4.026718 0 0 0.122519 0.258653 0 4.025011 0
96
+ C C48 1 0.10549336 0.76855473 0.36910074 1 0 0.290415 0 3.765844 0 0 0.278896 0 4.025444 0 0 0.308241 0 4.026318 0 0 0.122751 0.258832 0 4.024603 0
97
+ C C49 1 0.39448884 0.73142729 0.86909891 1 0 0.290215 0 3.766361 0 0 0.278697 0 4.025905 0 0 0.308044 0 4.026777 0 0 0.122535 0.258637 0 4.025054 0
98
+ C C50 1 0.79776659 0.30381210 0.71336537 1 0 0.05006 0 3.767204 0 0 0.061476 0 3.994204 0 0 0.064264 0 4.009152 0 0 0.004528 0.059486 0 3.984562 0
99
+ C C51 1 0.70227099 0.19624641 0.21336329 1 0 0.050293 0 3.767882 0 0 0.061899 0 3.994672 0 0 0.064687 0 4.009617 0 0 0.004766 0.059897 0 3.985044 0
100
+ C C52 1 0.20223279 0.69618693 0.28663572 1 0 0.050098 0 3.767112 0 0 0.061425 0 3.99421 0 0 0.064218 0 4.009157 0 0 0.004549 0.059435 0 3.984565 0
101
+ C C53 1 0.29773163 0.80375753 0.78663626 1 0 0.050378 0 3.767808 0 0 0.061941 0 3.994624 0 0 0.064731 0 4.009569 0 0 0.004781 0.059939 0 3.984994 0
102
+ C C54 1 0.61591498 0.29967693 0.71269806 1 0 -0.137664 0 3.710454 0 0 -0.153816 0 3.954687 0 0 -0.15788 0 3.970006 0 0 -0.076706 -0.152 0 3.945367 0
103
+ C C55 1 0.88412697 0.20041386 0.21268109 1 0 -0.137982 0 3.710855 0 0 -0.154329 0 3.955223 0 0 -0.158392 0 3.97054 0 0 -0.07669 -0.152512 0 3.945912 0
104
+ C C56 1 0.38408473 0.70032458 0.28729843 1 0 -0.13774 0 3.710653 0 0 -0.153849 0 3.95492 0 0 -0.157917 0 3.970243 0 0 -0.076815 -0.152033 0 3.945598 0
105
+ C C57 1 0.11587661 0.79958757 0.78731923 1 0 -0.138035 0 3.71085 0 0 -0.154322 0 3.95522 0 0 -0.158385 0 3.97053 0 0 -0.076702 -0.152506 0 3.945909 0
106
+ C C58 1 0.53214246 0.36097968 0.79622779 1 0 0.114448 0 3.654998 0 0 0.084446 0 3.909135 0 0 0.093775 0 3.920854 0 0 0.046578 0.078337 0 3.901655 0
107
+ C C59 1 0.96788362 0.13907217 0.29620287 1 0 0.114473 0 3.654859 0 0 0.084554 0 3.90909 0 0 0.093877 0 3.920805 0 0 0.046458 0.07843 0 3.901637 0
108
+ C C60 1 0.46785518 0.63902561 0.20377024 1 0 0.11451 0 3.655078 0 0 0.084526 0 3.909235 0 0 0.093856 0 3.920955 0 0 0.046645 0.078418 0 3.901753 0
109
+ C C61 1 0.03211653 0.86092311 0.70379745 1 0 0.114594 0 3.654947 0 0 0.084663 0 3.909167 0 0 0.093988 0 3.920877 0 0 0.046505 0.078539 0 3.901714 0
110
+ C C62 1 0.79397174 0.42889348 0.88088065 1 0 0.117796 0 3.665673 0 0 0.086599 0 3.920407 0 0 0.096637 0 3.931904 0 0 0.044116 0.079501 0 3.913682 0
111
+ C C63 1 0.70607407 0.07113359 0.38086474 1 0 0.11797 0 3.665675 0 0 0.087032 0 3.920368 0 0 0.097061 0 3.931867 0 0 0.044452 0.080018 0 3.9135 0
112
+ C C64 1 0.20602522 0.57110684 0.11912043 1 0 0.117695 0 3.665753 0 0 0.086564 0 3.920491 0 0 0.096602 0 3.931989 0 0 0.044099 0.079462 0 3.913772 0
113
+ C C65 1 0.29392564 0.92886792 0.61913481 1 0 0.117944 0 3.665712 0 0 0.086978 0 3.920398 0 0 0.09701 0 3.931895 0 0 0.044403 0.079953 0 3.91355 0
114
+ C C66 1 0.88675441 0.37387508 0.79942042 1 0 -0.150455 0 3.722125 0 0 -0.16522 0 3.964973 0 0 -0.170672 0 3.981584 0 0 -0.079777 -0.161937 0 3.954406 0
115
+ C C67 1 0.61329457 0.12618244 0.29941851 1 0 -0.150403 0 3.722185 0 0 -0.165219 0 3.965007 0 0 -0.170669 0 3.981621 0 0 -0.079847 -0.161959 0 3.954474 0
116
+ C C68 1 0.11324351 0.62612273 0.20057914 1 0 -0.150455 0 3.722143 0 0 -0.165174 0 3.964997 0 0 -0.170629 0 3.98161 0 0 -0.07975 -0.16189 0 3.954429 0
117
+ C C69 1 0.38670481 0.87381659 0.70058028 1 0 -0.150384 0 3.722241 0 0 -0.165188 0 3.965085 0 0 -0.170638 0 3.981698 0 0 -0.079839 -0.161926 0 3.954547 0
118
+ N N70 1 0.12923868 0.21737035 0.51795231 1 0 -0.307436 0 3.391639 0 0 -0.268836 0 3.68063 0 0 -0.286903 0 3.703131 0 0 -0.384868 -0.25777 0 3.664933 0
119
+ N N71 1 0.37076470 0.28262680 0.01795314 1 0 -0.307498 0 3.391702 0 0 -0.268962 0 3.680824 0 0 -0.28703 0 3.703337 0 0 -0.384929 -0.257878 0 3.6651 0
120
+ N N72 1 0.87075615 0.78262379 0.48205184 1 0 -0.307647 0 3.391823 0 0 -0.269062 0 3.680847 0 0 -0.287131 0 3.703357 0 0 -0.384966 -0.257997 0 3.665151 0
121
+ N N73 1 0.62923938 0.71737835 0.98204489 1 0 -0.307519 0 3.391836 0 0 -0.269029 0 3.68101 0 0 -0.287099 0 3.703519 0 0 -0.384896 -0.257946 0 3.665296 0
122
+ N N74 1 0.61835011 0.42229626 0.88076177 1 0 -0.212792 0 3.365562 0 0 -0.163174 0 3.635163 0 0 -0.178492 0 3.651864 0 0 -0.343419 -0.154027 0 3.622823 0
123
+ N N75 1 0.88168543 0.07771236 0.38073165 1 0 -0.212803 0 3.36563 0 0 -0.163576 0 3.63563 0 0 -0.178879 0 3.652314 0 0 -0.3436 -0.154452 0 3.623327 0
124
+ N N76 1 0.38164719 0.57770654 0.11923702 1 0 -0.21267 0 3.365526 0 0 -0.16316 0 3.635233 0 0 -0.17848 0 3.651936 0 0 -0.343448 -0.154012 0 3.622891 0
125
+ N N77 1 0.11831086 0.92228300 0.61926867 1 0 -0.212836 0 3.365709 0 0 -0.163573 0 3.635685 0 0 -0.178877 0 3.652368 0 0 -0.343591 -0.154445 0 3.623378 0
126
+ O O78 1 0.83266513 0.09011992 0.59162438 1 0 -0.448833 0 2.142086 0 0 -0.414517 0 2.404262 0 0 -0.4468 0 2.402291 0 0 -0.278206 -0.391765 0 2.403458 0
127
+ O O79 1 0.66737141 0.40989412 0.09162229 1 0 -0.448578 0 2.142293 0 0 -0.414318 0 2.404429 0 0 -0.446616 0 2.402461 0 0 -0.278042 -0.391546 0 2.403605 0
128
+ O O80 1 0.16733408 0.90987787 0.40837900 1 0 -0.448812 0 2.14218 0 0 -0.414495 0 2.404329 0 0 -0.446779 0 2.402362 0 0 -0.278234 -0.391743 0 2.403523 0
129
+ O O81 1 0.33263190 0.59011478 0.90837803 1 0 -0.44864 0 2.142311 0 0 -0.414373 0 2.404455 0 0 -0.446667 0 2.402493 0 0 -0.278124 -0.391599 0 2.403628 0